# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Y2
_database_code_depnum_ccdc_archive 'CCDC 2358823'
loop_
_audit_author_name
_audit_author_address
'Alexandros A. Kitos'
;University of Ottawa
Canada
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
#=============================================================
# CHEMICAL DATA

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H78 N4 O2 Y2, C24 H20 B'
_chemical_formula_sum            'C74 H98 B N4 O2 Y2'
_chemical_formula_weight         1264.19

#=============================================================
# CRYSTAL DATA

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.2944(4)
_cell_length_b                   20.2938(6)
_cell_length_c                   25.5590(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.449(2)
_cell_angle_gamma                90
_cell_volume                     7882.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.57

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_F_000             2676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.505
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5996
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

#=============================================================
# EXPERIMENTAL DATA

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      213(2)
_diffrn_reflns_number            56747
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.674
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999

#=============================================================
# REFINEMENT DATA 

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_reflns_number_total             8623
_reflns_number_gt                7129
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_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         8623
_refine_ls_number_parameters     385
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+8.5226P] where P=(Fo²+2Fc²)/3'
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.049

#=============================================================
# GENERAL COMPUTING 

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#=============================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Y Y 0.54758(2) 0.32315(2) 0.77054(2) 0.02923(7) Uani 1 1 d . . . . .
C1 C 0.74795(13) 0.21667(10) 0.79272(9) 0.0360(4) Uani 1 1 d . . . . .
H1 H 0.746444 0.192486 0.823973 0.043 Uiso 1 1 calc R U . . .
C2 C 0.46884(17) 0.44417(13) 0.68421(10) 0.0527(7) Uani 1 1 d . . . . .
H2A H 0.478577 0.476984 0.712386 0.063 Uiso 1 1 calc R U . . .
H2B H 0.407833 0.428744 0.682174 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4873(3) 0.47295(19) 0.63294(13) 0.0926(13) Uani 1 1 d . U . . .
H3A H 0.433251 0.490119 0.613426 0.111 Uiso 1 1 calc R U . . .
H3B H 0.530281 0.508786 0.638447 0.111 Uiso 1 1 calc R U . . .
C4 C 0.5222(2) 0.41893(16) 0.60491(10) 0.0673(8) Uani 1 1 d . . . . .
H4A H 0.562527 0.435236 0.580647 0.081 Uiso 1 1 calc R U . . .
H4B H 0.474534 0.394464 0.584684 0.081 Uiso 1 1 calc R U . . .
C5 C 0.56973(14) 0.37608(11) 0.64604(8) 0.0410(5) Uani 1 1 d . . . . .
H5A H 0.562956 0.329535 0.636212 0.049 Uiso 1 1 calc R U . . .
H5B H 0.632575 0.386878 0.650877 0.049 Uiso 1 1 calc R U . . .
C6 C 0.47367(14) 0.21955(11) 0.71864(11) 0.0469(5) Uani 1 1 d . . . . .
C7 C 0.48228(15) 0.20214(11) 0.77210(11) 0.0506(6) Uani 1 1 d . . . . .
C8 C 0.42459(15) 0.24119(12) 0.79789(10) 0.0479(6) Uani 1 1 d . . . . .
C9 C 0.37983(13) 0.28422(11) 0.76004(9) 0.0413(5) Uani 1 1 d . . . . .
C10 C 0.40876(13) 0.26938(11) 0.71116(9) 0.0404(5) Uani 1 1 d . . . . .
C11 C 0.5161(2) 0.18577(15) 0.67536(15) 0.0733(9) Uani 1 1 d . . . . .
H11A H 0.485399 0.144862 0.666033 0.110 Uiso 1 1 calc R U . . .
H11B H 0.577204 0.176429 0.687461 0.110 Uiso 1 1 calc R U . . .
H11C H 0.512866 0.214294 0.644752 0.110 Uiso 1 1 calc R U . . .
C12 C 0.5350(2) 0.14540(14) 0.79677(16) 0.0815(11) Uani 1 1 d . . . . .
H12A H 0.555690 0.155986 0.833064 0.122 Uiso 1 1 calc R U . . .
H12B H 0.585052 0.137293 0.777455 0.122 Uiso 1 1 calc R U . . .
H12C H 0.498369 0.106311 0.795693 0.122 Uiso 1 1 calc R U . . .
C13 C 0.4005(2) 0.22766(18) 0.85225(12) 0.0792(10) Uani 1 1 d . . . . .
H13A H 0.367521 0.186822 0.852079 0.119 Uiso 1 1 calc R U . . .
H13B H 0.364797 0.263547 0.863170 0.119 Uiso 1 1 calc R U . . .
H13C H 0.453672 0.223872 0.876613 0.119 Uiso 1 1 calc R U . . .
C14 C 0.30520(15) 0.32994(14) 0.76851(12) 0.0572(7) Uani 1 1 d . . . . .
H14A H 0.312928 0.371421 0.750740 0.086 Uiso 1 1 calc R U . . .
H14B H 0.304695 0.337817 0.805909 0.086 Uiso 1 1 calc R U . . .
H14C H 0.249888 0.310052 0.754342 0.086 Uiso 1 1 calc R U . . .
C15 C 0.36740(17) 0.29290(16) 0.65841(11) 0.0608(7) Uani 1 1 d . . . . .
H15A H 0.412625 0.298735 0.635076 0.091 Uiso 1 1 calc R U . . .
H15B H 0.337903 0.334583 0.662560 0.091 Uiso 1 1 calc R U . . .
H15C H 0.324947 0.260592 0.643523 0.091 Uiso 1 1 calc R U . . .
C16 C 0.66441(14) 0.39170(12) 0.83302(9) 0.0425(5) Uani 1 1 d . . . . .
C17 C 0.61410(15) 0.35571(12) 0.86671(9) 0.0441(5) Uani 1 1 d . . . . .
C18 C 0.52898(15) 0.38322(12) 0.86199(9) 0.0433(5) Uani 1 1 d . . . . .
C19 C 0.52615(15) 0.43534(11) 0.82474(9) 0.0417(5) Uani 1 1 d . . . . .
C20 C 0.61020(15) 0.44076(11) 0.80761(9) 0.0417(5) Uani 1 1 d . . . . .
C21 C 0.76186(16) 0.38534(16) 0.83068(12) 0.0631(7) Uani 1 1 d . . . . .
H21A H 0.774251 0.388544 0.794369 0.095 Uiso 1 1 calc R U . . .
H21B H 0.781882 0.342998 0.845006 0.095 Uiso 1 1 calc R U . . .
H21C H 0.792293 0.420358 0.851148 0.095 Uiso 1 1 calc R U . . .
C22 C 0.6479(2) 0.30160(16) 0.90398(11) 0.0676(8) Uani 1 1 d . . . . .
H22A H 0.671848 0.320696 0.937336 0.101 Uiso 1 1 calc R U . . .
H22B H 0.693631 0.277219 0.888986 0.101 Uiso 1 1 calc R U . . .
H22C H 0.600010 0.272042 0.909621 0.101 Uiso 1 1 calc R U . . .
C23 C 0.4600(2) 0.37286(17) 0.89863(12) 0.0693(8) Uani 1 1 d . . . . .
H23A H 0.471561 0.331955 0.917792 0.104 Uiso 1 1 calc R U . . .
H23B H 0.402443 0.370698 0.878426 0.104 Uiso 1 1 calc R U . . .
H23C H 0.461389 0.409241 0.923324 0.104 Uiso 1 1 calc R U . . .
C24 C 0.45110(19) 0.48363(14) 0.81575(12) 0.0624(7) Uani 1 1 d . . . . .
H24A H 0.467827 0.519754 0.794102 0.094 Uiso 1 1 calc R U . . .
H24B H 0.437355 0.500625 0.849341 0.094 Uiso 1 1 calc R U . . .
H24C H 0.399820 0.461579 0.798017 0.094 Uiso 1 1 calc R U . . .
C25 C 0.6422(2) 0.49367(13) 0.77326(12) 0.0634(7) Uani 1 1 d . . . . .
H25A H 0.699255 0.509335 0.788717 0.095 Uiso 1 1 calc R U . . .
H25B H 0.600683 0.529964 0.770380 0.095 Uiso 1 1 calc R U . . .
H25C H 0.647347 0.475842 0.738527 0.095 Uiso 1 1 calc R U . . .
C26 C 0.24974(13) 0.54722(10) 0.55335(8) 0.0326(4) Uani 1 1 d . . . . .
C27 C 0.20842(18) 0.48601(12) 0.55360(9) 0.0508(6) Uani 1 1 d . . . . .
H27 H 0.183147 0.468280 0.521430 0.061 Uiso 1 1 calc R U . . .
C28 C 0.2031(2) 0.45024(13) 0.59928(10) 0.0579(7) Uani 1 1 d . . . . .
H28 H 0.175730 0.408681 0.597397 0.069 Uiso 1 1 calc R U . . .
C29 C 0.23715(16) 0.47480(12) 0.64713(9) 0.0464(5) Uani 1 1 d . . . . .
H29 H 0.233162 0.450640 0.678147 0.056 Uiso 1 1 calc R U . . .
C30 C 0.27730(14) 0.53543(12) 0.64897(8) 0.0408(5) Uani 1 1 d . . . . .
H30 H 0.300615 0.553203 0.681545 0.049 Uiso 1 1 calc R U . . .
C31 C 0.28358(13) 0.57052(10) 0.60301(8) 0.0339(4) Uani 1 1 d . . . . .
H31 H 0.311795 0.611733 0.605333 0.041 Uiso 1 1 calc R U . . .
C32 C 0.33826(13) 0.63824(10) 0.50008(7) 0.0324(4) Uani 1 1 d . . . . .
C33 C 0.42113(14) 0.62077(14) 0.52425(8) 0.0469(6) Uani 1 1 d . . . . .
H33 H 0.427099 0.582005 0.544463 0.056 Uiso 1 1 calc R U . . .
C34 C 0.49600(16) 0.65921(18) 0.51938(10) 0.0646(8) Uani 1 1 d . . . . .
H34 H 0.550797 0.646007 0.536518 0.078 Uiso 1 1 calc R U . . .
C35 C 0.49023(19) 0.71548(17) 0.49009(11) 0.0666(8) Uani 1 1 d . . . . .
H35 H 0.540583 0.741110 0.486977 0.080 Uiso 1 1 calc R U . . .
C36 C 0.41035(19) 0.73410(13) 0.46533(11) 0.0570(7) Uani 1 1 d . . . . .
H36 H 0.405514 0.772657 0.444837 0.068 Uiso 1 1 calc R U . . .
C37 C 0.33631(15) 0.69624(11) 0.47036(9) 0.0412(5) Uani 1 1 d . . . . .
H37 H 0.282084 0.710221 0.452941 0.049 Uiso 1 1 calc R U . . .
B B 0.250000 0.59217(15) 0.500000 0.0287(6) Uani 1 2 d S T P . .
N1 N 0.67924(10) 0.25460(8) 0.77823(7) 0.0359(4) Uani 1 1 d . . . . .
N2 N 0.81831(11) 0.20919(8) 0.76797(7) 0.0354(4) Uani 1 1 d . . . . .
O O 0.52955(9) 0.38944(7) 0.69401(5) 0.0353(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y O 2.3645(13) . ?
Y N1 2.4372(16) . ?
Y N2 2.4618(17) 7_656 ?
Y C17 2.637(2) . ?
Y C16 2.653(2) . ?
Y C7 2.653(2) . ?
Y C8 2.663(2) . ?
Y C6 2.668(2) . ?
Y C9 2.669(2) . ?
Y C18 2.679(2) . ?
Y C10 2.698(2) . ?
Y C20 2.703(2) . ?
C1 N2 1.317(3) . ?
C1 N1 1.322(2) . ?
C1 H1 0.9400 . ?
C2 O 1.451(2) . ?
C2 C3 1.490(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.444(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C5 1.489(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 O 1.457(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.403(4) . ?
C6 C10 1.415(3) . ?
C6 C11 1.508(4) . ?
C7 C8 1.404(4) . ?
C7 C12 1.503(3) . ?
C8 C9 1.421(3) . ?
C8 C13 1.502(4) . ?
C9 C10 1.404(3) . ?
C9 C14 1.505(3) . ?
C10 C15 1.501(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C20 1.407(3) . ?
C16 C17 1.420(3) . ?
C16 C21 1.504(3) . ?
C17 C18 1.409(3) . ?
C17 C22 1.507(3) . ?
C18 C19 1.420(3) . ?
C18 C23 1.502(3) . ?
C19 C20 1.408(3) . ?
C19 C24 1.507(3) . ?
C20 C25 1.503(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C27 1.394(3) . ?
C26 C31 1.398(3) . ?
C26 B 1.641(3) . ?
C27 C28 1.385(3) . ?
C27 H27 0.9400 . ?
C28 C29 1.368(4) . ?
C28 H28 0.9400 . ?
C29 C30 1.374(3) . ?
C29 H29 0.9400 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9400 . ?
C31 H31 0.9400 . ?
C32 C33 1.392(3) . ?
C32 C37 1.399(3) . ?
C32 B 1.642(3) . ?
C33 C34 1.403(4) . ?
C33 H33 0.9400 . ?
C34 C35 1.363(5) . ?
C34 H34 0.9400 . ?
C35 C36 1.365(4) . ?
C35 H35 0.9400 . ?
C36 C37 1.386(3) . ?
C36 H36 0.9400 . ?
C37 H37 0.9400 . ?
N1 N2 1.395(2) 7_656 ?

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
O Y N1 114.21(5) . . ?
O Y N2 81.14(5) . 7_656 ?
N1 Y N2 33.08(6) . 7_656 ?
O Y C17 128.72(6) . . ?
N1 Y C17 80.74(7) . . ?
N2 Y C17 100.83(7) 7_656 . ?
O Y C16 101.99(6) . . ?
N1 Y C16 75.89(7) . . ?
N2 Y C16 81.10(6) 7_656 . ?
C17 Y C16 31.14(7) . . ?
O Y C7 122.00(7) . . ?
N1 Y C7 77.26(7) . . ?
N2 Y C7 95.23(7) 7_656 . ?
C17 Y C7 108.93(8) . . ?
C16 Y C7 134.88(7) . . ?
O Y C8 123.54(6) . . ?
N1 Y C8 102.94(7) . . ?
N2 Y C8 125.69(7) 7_656 . ?
C17 Y C8 97.00(8) . . ?
C16 Y C8 128.14(7) . . ?
C7 Y C8 30.63(8) . . ?
O Y C6 91.92(7) . . ?
N1 Y C6 83.71(7) . . ?
N2 Y C6 85.22(7) 7_656 . ?
C17 Y C6 139.33(8) . . ?
C16 Y C6 158.67(7) . . ?
C7 Y C6 30.57(8) . . ?
C8 Y C6 50.65(8) . . ?
O Y C9 93.66(6) . . ?
N1 Y C9 127.97(6) . . ?
N2 Y C9 135.69(7) 7_656 . ?
C17 Y C9 115.71(7) . . ?
C16 Y C9 142.24(7) . . ?
C7 Y C9 50.82(7) . . ?
C8 Y C9 30.91(7) . . ?
C6 Y C9 50.81(7) . . ?
O Y C18 116.67(6) . . ?
N1 Y C18 110.92(7) . . ?
N2 Y C18 130.16(7) 7_656 . ?
C17 Y C18 30.73(7) . . ?
C16 Y C18 50.70(7) . . ?
C7 Y C18 109.33(8) . . ?
C8 Y C18 84.71(8) . . ?
C6 Y C18 135.36(8) . . ?
C9 Y C18 91.57(7) . . ?
O Y C10 75.73(6) . . ?
N1 Y C10 113.92(7) . . ?
N2 Y C10 107.80(7) 7_656 . ?
C17 Y C10 145.36(7) . . ?
C16 Y C10 170.10(7) . . ?
C7 Y C10 50.23(7) . . ?
C8 Y C10 50.24(7) . . ?
C6 Y C10 30.57(7) . . ?
C9 Y C10 30.33(7) . . ?
C18 Y C10 121.39(7) . . ?
O Y C20 77.96(6) . . ?
N1 Y C20 102.63(7) . . ?
N2 Y C20 95.58(6) 7_656 . ?
C17 Y C20 50.77(7) . . ?
C16 Y C20 30.44(7) . . ?
C7 Y C20 158.61(8) . . ?
C8 Y C20 133.83(8) . . ?
C6 Y C20 169.57(7) . . ?
C9 Y C20 126.54(7) . . ?
C18 Y C20 50.26(7) . . ?
C10 Y C20 141.24(7) . . ?
N2 C1 N1 126.83(19) . . ?
N2 C1 H1 116.6 . . ?
N1 C1 H1 116.6 . . ?
O C2 C3 105.73(18) . . ?
O C2 H2A 110.6 . . ?
C3 C2 H2A 110.6 . . ?
O C2 H2B 110.6 . . ?
C3 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C4 C3 C2 104.8(2) . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C2 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C3 C4 C5 105.7(2) . . ?
C3 C4 H4A 110.6 . . ?
C5 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
C5 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
O C5 C4 105.47(17) . . ?
O C5 H5A 110.6 . . ?
C4 C5 H5A 110.6 . . ?
O C5 H5B 110.6 . . ?
C4 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
C7 C6 C10 107.4(2) . . ?
C7 C6 C11 126.8(2) . . ?
C10 C6 C11 125.3(3) . . ?
C7 C6 Y 74.11(14) . . ?
C10 C6 Y 75.86(13) . . ?
C11 C6 Y 121.98(16) . . ?
C6 C7 C8 108.7(2) . . ?
C6 C7 C12 126.1(3) . . ?
C8 C7 C12 124.8(3) . . ?
C6 C7 Y 75.32(13) . . ?
C8 C7 Y 75.06(13) . . ?
C12 C7 Y 122.02(16) . . ?
C7 C8 C9 107.9(2) . . ?
C7 C8 C13 124.3(2) . . ?
C9 C8 C13 126.4(3) . . ?
C7 C8 Y 74.31(13) . . ?
C9 C8 Y 74.80(12) . . ?
C13 C8 Y 127.65(18) . . ?
C10 C9 C8 107.4(2) . . ?
C10 C9 C14 125.4(2) . . ?
C8 C9 C14 126.6(2) . . ?
C10 C9 Y 75.97(12) . . ?
C8 C9 Y 74.29(12) . . ?
C14 C9 Y 122.60(16) . . ?
C9 C10 C6 108.6(2) . . ?
C9 C10 C15 126.0(2) . . ?
C6 C10 C15 124.5(2) . . ?
C9 C10 Y 73.71(12) . . ?
C6 C10 Y 73.57(12) . . ?
C15 C10 Y 127.03(15) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C17 108.20(19) . . ?
C20 C16 C21 125.3(2) . . ?
C17 C16 C21 125.9(2) . . ?
C20 C16 Y 76.76(13) . . ?
C17 C16 Y 73.80(13) . . ?
C21 C16 Y 122.32(16) . . ?
C18 C17 C16 107.6(2) . . ?
C18 C17 C22 126.2(2) . . ?
C16 C17 C22 126.0(2) . . ?
C18 C17 Y 76.32(13) . . ?
C16 C17 Y 75.06(13) . . ?
C22 C17 Y 118.42(18) . . ?
C17 C18 C19 108.09(19) . . ?
C17 C18 C23 126.7(2) . . ?
C19 C18 C23 123.5(2) . . ?
C17 C18 Y 72.95(13) . . ?
C19 C18 Y 75.66(13) . . ?
C23 C18 Y 129.12(18) . . ?
C20 C19 C18 107.85(19) . . ?
C20 C19 C24 127.4(2) . . ?
C18 C19 C24 123.5(2) . . ?
C20 C19 Y 74.87(13) . . ?
C18 C19 Y 73.75(13) . . ?
C24 C19 Y 127.11(17) . . ?
C16 C20 C19 108.21(19) . . ?
C16 C20 C25 124.1(2) . . ?
C19 C20 C25 127.3(2) . . ?
C16 C20 Y 72.80(12) . . ?
C19 C20 Y 74.94(13) . . ?
C25 C20 Y 123.48(17) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 114.77(19) . . ?
C27 C26 B 122.86(18) . . ?
C31 C26 B 122.09(18) . . ?
C28 C27 C26 122.7(2) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 118.8(2) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 122.8(2) . . ?
C30 C31 H31 118.6 . . ?
C26 C31 H31 118.6 . . ?
C33 C32 C37 114.7(2) . . ?
C33 C32 B 124.27(19) . . ?
C37 C32 B 120.72(17) . . ?
C32 C33 C34 122.1(2) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C35 C34 C33 120.8(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 119.1(2) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 123.3(2) . . ?
C36 C37 H37 118.4 . . ?
C32 C37 H37 118.4 . . ?
C26 B C26 112.5(2) . 2_556 ?
C26 B C32 113.22(10) . . ?
C26 B C32 103.82(9) 2_556 . ?
C26 B C32 103.82(9) . 2_556 ?
C26 B C32 113.22(10) 2_556 2_556 ?
C32 B C32 110.6(2) . 2_556 ?
C1 N1 N2 116.60(17) . 7_656 ?
C1 N1 Y 168.20(15) . . ?
N2 N1 Y 74.43(9) 7_656 . ?
C1 N2 N1 116.56(16) . 7_656 ?
C1 N2 Y 170.17(14) . 7_656 ?
N1 N2 Y 72.49(10) 7_656 7_656 ?
C2 O C5 108.62(15) . . ?
C2 O Y 126.23(12) . . ?
C5 O Y 124.69(11) . . ?

# start Validation Reply Form

_vrf_PLAT606_Y2                  
;
RESPONSE: The structure contains an area of disordered 
solvent involving two diethyl ether (Et2O) molecules; 
attempts to model it with a chemically reasonable geometry were unsuccessful. 
Therefore, the SQUEEZE procedure of PLATON (A.L.Spek (2015) Acta Cryst. C71, 
9-18) was employed to remove the contribution of the electron 
density associated with those solvent molecules from the intensity 
data. The solvent-free model and intensity data were used for the 
final results reported here.  
;
_vrf_PLAT869_Y2                  
; 
RESPONSE:See comment above.
;
_vrf_PLAT933_Y2                  
;
RESPONSE: This discordant reflection with error/esd > 10
 has been removed from the refinement.
;
# end Validation Reply Form



_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Y2tz
_database_code_depnum_ccdc_archive 'CCDC 2358825'
loop_
_audit_author_name
_audit_author_address
'Alexandros A. Kitos'
;University of Ottawa
Canada
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
#=============================================================
# CHEMICAL DATA

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H78 N4 O2 Y2, 2(C4 H8 O)'
_chemical_formula_sum            'C58 H94 N4 O4 Y2'
_chemical_formula_weight         1089.19

#=============================================================
# CRYSTAL DATA

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2304(8)
_cell_length_b                   13.3587(8)
_cell_length_c                   15.0126(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.235(4)
_cell_angle_gamma                90
_cell_volume                     2842.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.77

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_colour_modifier   pale
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.078
_shelx_estimated_absorpt_T_min   0.658
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4678
_exptl_absorpt_correction_T_max  0.7564
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

#=============================================================
# EXPERIMENTAL DATA

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      200(2)
_diffrn_reflns_number            45212
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.044
_diffrn_reflns_theta_max         27.711
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999

#=============================================================
# REFINEMENT DATA 

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_reflns_number_total             6636
_reflns_number_gt                4984
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_refine_special_details          Disordered
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_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         6636
_refine_ls_number_parameters     509
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+2.4397P] where P=(Fo²+2Fc²)/3'
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.109

#=============================================================
# GENERAL COMPUTING 

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#=============================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.47576(2) 0.67739(2) 0.34030(2) 0.02644(11) Uani 1 1 d . . . . .
C1 C 0.5215(2) 0.5687(3) 0.5595(2) 0.0336(7) Uani 1 1 d . . . . .
H1 H 0.536494 0.619334 0.602908 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4068(4) 0.6069(4) 0.1189(3) 0.0659(13) Uani 1 1 d . U . . .
H2A H 0.466869 0.631276 0.098235 0.079 Uiso 1 1 calc R U . . .
H2B H 0.359738 0.661516 0.111847 0.079 Uiso 1 1 calc R U . . .
C3 C 0.3733(6) 0.5195(5) 0.0675(4) 0.104(2) Uani 1 1 d . U . . .
H3A H 0.313765 0.536075 0.031157 0.125 Uiso 1 1 calc R U . . .
H3B H 0.420566 0.499844 0.026273 0.125 Uiso 1 1 calc R U . . .
C4 C 0.3582(5) 0.4409(4) 0.1239(3) 0.0835(17) Uani 1 1 d . U . . .
H4A H 0.391322 0.380232 0.105349 0.100 Uiso 1 1 calc R U . . .
H4B H 0.289894 0.425792 0.122018 0.100 Uiso 1 1 calc R U . . .
C5 C 0.3954(3) 0.4714(3) 0.2163(3) 0.0473(9) Uani 1 1 d . U . . .
H5A H 0.346609 0.462059 0.258472 0.057 Uiso 1 1 calc R U . . .
H5B H 0.451308 0.430652 0.237036 0.057 Uiso 1 1 calc R U . . .
C6A C 0.6159(12) 0.7330(9) 0.2400(7) 0.035(3) Uani 0.499(5) 1 d D U P A 1
C7A C 0.6405(8) 0.6362(7) 0.2712(8) 0.033(2) Uani 0.499(5) 1 d D U P A 1
C8A C 0.6608(6) 0.6415(8) 0.3651(8) 0.033(2) Uani 0.499(5) 1 d D U P A 1
C9A C 0.6462(6) 0.7412(9) 0.3925(6) 0.0355(19) Uani 0.499(5) 1 d D U P A 1
C10A C 0.6204(7) 0.7977(6) 0.3148(8) 0.032(2) Uani 0.499(5) 1 d D U P A 1
C11A C 0.6069(7) 0.7699(9) 0.1447(5) 0.058(2) Uani 0.499(5) 1 d D U P A 1
H11A H 0.621593 0.715195 0.104700 0.086 Uiso 0.499(5) 1 calc R U P A 1
H11B H 0.651077 0.825287 0.138746 0.086 Uiso 0.499(5) 1 calc R U P A 1
H11C H 0.542290 0.793144 0.128644 0.086 Uiso 0.499(5) 1 calc R U P A 1
C12A C 0.6562(6) 0.5452(7) 0.2159(7) 0.059(2) Uani 0.499(5) 1 d D U P A 1
H12A H 0.715905 0.513427 0.237808 0.089 Uiso 0.499(5) 1 calc R U P A 1
H12B H 0.658596 0.564941 0.153254 0.089 Uiso 0.499(5) 1 calc R U P A 1
H12C H 0.604235 0.497839 0.220421 0.089 Uiso 0.499(5) 1 calc R U P A 1
C13A C 0.6990(6) 0.5571(7) 0.4245(7) 0.057(2) Uani 0.499(5) 1 d D U P A 1
H13A H 0.662724 0.496075 0.409578 0.086 Uiso 0.499(5) 1 calc R U P A 1
H13B H 0.693652 0.574724 0.487174 0.086 Uiso 0.499(5) 1 calc R U P A 1
H13C H 0.765458 0.545690 0.415271 0.086 Uiso 0.499(5) 1 calc R U P A 1
C14A C 0.6631(7) 0.7800(8) 0.4870(5) 0.060(2) Uani 0.499(5) 1 d D U P A 1
H14A H 0.727486 0.806387 0.496980 0.090 Uiso 0.499(5) 1 calc R U P A 1
H14B H 0.655032 0.725310 0.529198 0.090 Uiso 0.499(5) 1 calc R U P A 1
H14C H 0.617869 0.833423 0.496352 0.090 Uiso 0.499(5) 1 calc R U P A 1
C15A C 0.6203(7) 0.9107(5) 0.3063(7) 0.058(2) Uani 0.499(5) 1 d D U P A 1
H15A H 0.622312 0.940862 0.365988 0.088 Uiso 0.499(5) 1 calc R U P A 1
H15B H 0.562783 0.932269 0.270577 0.088 Uiso 0.499(5) 1 calc R U P A 1
H15C H 0.675656 0.932082 0.276970 0.088 Uiso 0.499(5) 1 calc R U P A 1
C6B C 0.6190(12) 0.7641(8) 0.2552(7) 0.033(3) Uani 0.501(5) 1 d D U P A 2
C7B C 0.6291(8) 0.6603(8) 0.2413(6) 0.033(2) Uani 0.501(5) 1 d D U P A 2
C8B C 0.6537(6) 0.6160(6) 0.3256(8) 0.0320(19) Uani 0.501(5) 1 d D U P A 2
C9B C 0.6621(6) 0.6922(10) 0.3910(5) 0.0322(19) Uani 0.501(5) 1 d D U P A 2
C10B C 0.6409(8) 0.7841(7) 0.3473(8) 0.035(2) Uani 0.501(5) 1 d D U P A 2
C11B C 0.6075(7) 0.8395(7) 0.1804(6) 0.053(2) Uani 0.501(5) 1 d D U P A 2
H11D H 0.594963 0.905649 0.205023 0.080 Uiso 0.501(5) 1 calc R U P A 2
H11E H 0.554606 0.819850 0.137631 0.080 Uiso 0.501(5) 1 calc R U P A 2
H11F H 0.665515 0.842203 0.149962 0.080 Uiso 0.501(5) 1 calc R U P A 2
C12B C 0.6294(6) 0.6044(8) 0.1542(5) 0.056(2) Uani 0.501(5) 1 d D U P A 2
H12D H 0.693680 0.581932 0.146354 0.083 Uiso 0.501(5) 1 calc R U P A 2
H12E H 0.607207 0.648703 0.104662 0.083 Uiso 0.501(5) 1 calc R U P A 2
H12F H 0.587543 0.546211 0.154934 0.083 Uiso 0.501(5) 1 calc R U P A 2
C13B C 0.6764(6) 0.5058(6) 0.3429(7) 0.056(2) Uani 0.501(5) 1 d D U P A 2
H13D H 0.744385 0.498006 0.358549 0.084 Uiso 0.501(5) 1 calc R U P A 2
H13E H 0.657478 0.466954 0.288823 0.084 Uiso 0.501(5) 1 calc R U P A 2
H13F H 0.641999 0.481685 0.392261 0.084 Uiso 0.501(5) 1 calc R U P A 2
C14B C 0.7009(6) 0.6841(8) 0.4875(5) 0.056(2) Uani 0.501(5) 1 d D U P A 2
H14D H 0.687346 0.617295 0.510198 0.085 Uiso 0.501(5) 1 calc R U P A 2
H14E H 0.671193 0.734801 0.522876 0.085 Uiso 0.501(5) 1 calc R U P A 2
H14F H 0.769267 0.694817 0.492279 0.085 Uiso 0.501(5) 1 calc R U P A 2
C15B C 0.6639(6) 0.8841(6) 0.3894(7) 0.061(3) Uani 0.501(5) 1 d D U P A 2
H15D H 0.732050 0.888928 0.405308 0.092 Uiso 0.501(5) 1 calc R U P A 2
H15E H 0.630681 0.891322 0.443477 0.092 Uiso 0.501(5) 1 calc R U P A 2
H15F H 0.643839 0.937444 0.347020 0.092 Uiso 0.501(5) 1 calc R U P A 2
C16A C 0.3444(19) 0.8150(16) 0.2904(9) 0.039(4) Uani 0.485(9) 1 d D U P A 1
C17A C 0.2922(16) 0.7258(13) 0.2958(8) 0.026(3) Uani 0.485(9) 1 d D U P A 1
C18A C 0.2963(7) 0.6996(7) 0.3873(6) 0.030(2) Uani 0.485(9) 1 d D U P A 1
C19A C 0.3516(6) 0.7708(8) 0.4368(5) 0.0318(19) Uani 0.485(9) 1 d D U P A 1
C20A C 0.3827(7) 0.8429(6) 0.3775(7) 0.032(2) Uani 0.485(9) 1 d D U P A 1
C21A C 0.3534(19) 0.8732(19) 0.2049(11) 0.053(5) Uani 0.485(9) 1 d D U P A 1
H21A H 0.373129 0.827874 0.158821 0.079 Uiso 0.485(9) 1 calc R U P A 1
H21B H 0.400483 0.926241 0.216280 0.079 Uiso 0.485(9) 1 calc R U P A 1
H21C H 0.292275 0.903035 0.184469 0.079 Uiso 0.485(9) 1 calc R U P A 1
C22A C 0.2280(12) 0.6776(17) 0.2232(10) 0.043(3) Uani 0.485(9) 1 d D U P A 1
H22A H 0.164391 0.705732 0.223606 0.065 Uiso 0.485(9) 1 calc R U P A 1
H22B H 0.225735 0.605292 0.233670 0.065 Uiso 0.485(9) 1 calc R U P A 1
H22C H 0.251854 0.690449 0.165123 0.065 Uiso 0.485(9) 1 calc R U P A 1
C23A C 0.2460(7) 0.6143(7) 0.4284(6) 0.046(2) Uani 0.485(9) 1 d D U P A 1
H23A H 0.291888 0.562710 0.448994 0.069 Uiso 0.485(9) 1 calc R U P A 1
H23B H 0.199197 0.585647 0.383606 0.069 Uiso 0.485(9) 1 calc R U P A 1
H23C H 0.214238 0.639146 0.479224 0.069 Uiso 0.485(9) 1 calc R U P A 1
C24A C 0.3683(6) 0.7801(8) 0.5374(5) 0.047(2) Uani 0.485(9) 1 d D U P A 1
H24A H 0.433664 0.800656 0.553873 0.070 Uiso 0.485(9) 1 calc R U P A 1
H24B H 0.356684 0.715333 0.565070 0.070 Uiso 0.485(9) 1 calc R U P A 1
H24C H 0.325268 0.830321 0.558541 0.070 Uiso 0.485(9) 1 calc R U P A 1
C25A C 0.4267(6) 0.9425(5) 0.4019(8) 0.050(3) Uani 0.485(9) 1 d D U P A 1
H25A H 0.380967 0.984526 0.429688 0.075 Uiso 0.485(9) 1 calc R U P A 1
H25B H 0.445126 0.975500 0.347881 0.075 Uiso 0.485(9) 1 calc R U P A 1
H25C H 0.482563 0.932611 0.444168 0.075 Uiso 0.485(9) 1 calc R U P A 1
C16B C 0.3486(14) 0.8221(12) 0.2721(9) 0.024(2) Uani 0.515(9) 1 d D U P A 2
C17B C 0.2931(16) 0.7459(13) 0.3053(8) 0.035(4) Uani 0.515(9) 1 d D U P A 2
C18B C 0.3129(6) 0.7383(7) 0.3989(6) 0.0313(19) Uani 0.515(9) 1 d D U P A 2
C19B C 0.3779(6) 0.8140(7) 0.4255(5) 0.0314(18) Uani 0.515(9) 1 d D U P A 2
C20B C 0.3971(7) 0.8680(7) 0.3476(6) 0.036(2) Uani 0.515(9) 1 d D U P A 2
C21B C 0.3390(16) 0.8671(16) 0.1804(10) 0.044(3) Uani 0.515(9) 1 d D U P A 2
H21D H 0.288830 0.832480 0.143322 0.066 Uiso 0.515(9) 1 calc R U P A 2
H21E H 0.398745 0.859972 0.153237 0.066 Uiso 0.515(9) 1 calc R U P A 2
H21F H 0.323182 0.938219 0.184490 0.066 Uiso 0.515(9) 1 calc R U P A 2
C22B C 0.2188(12) 0.6853(17) 0.2516(11) 0.048(4) Uani 0.515(9) 1 d D U P A 2
H22D H 0.203589 0.716915 0.193196 0.072 Uiso 0.515(9) 1 calc R U P A 2
H22E H 0.161829 0.682096 0.283656 0.072 Uiso 0.515(9) 1 calc R U P A 2
H22F H 0.242480 0.617390 0.243172 0.072 Uiso 0.515(9) 1 calc R U P A 2
C23B C 0.2652(6) 0.6704(7) 0.4590(7) 0.052(2) Uani 0.515(9) 1 d D U P A 2
H23D H 0.308852 0.653712 0.511219 0.078 Uiso 0.515(9) 1 calc R U P A 2
H23E H 0.245916 0.608948 0.426735 0.078 Uiso 0.515(9) 1 calc R U P A 2
H23F H 0.209436 0.703834 0.478796 0.078 Uiso 0.515(9) 1 calc R U P A 2
C24B C 0.4119(7) 0.8420(6) 0.5200(5) 0.052(2) Uani 0.515(9) 1 d D U P A 2
H24D H 0.364256 0.883397 0.545470 0.077 Uiso 0.515(9) 1 calc R U P A 2
H24E H 0.471057 0.879607 0.520232 0.077 Uiso 0.515(9) 1 calc R U P A 2
H24F H 0.422672 0.781050 0.555877 0.077 Uiso 0.515(9) 1 calc R U P A 2
C25B C 0.4469(8) 0.9698(5) 0.3449(6) 0.049(2) Uani 0.515(9) 1 d D U P A 2
H25D H 0.399615 1.023012 0.335926 0.074 Uiso 0.515(9) 1 calc R U P A 2
H25E H 0.487453 0.970476 0.295530 0.074 Uiso 0.515(9) 1 calc R U P A 2
H25F H 0.485451 0.980784 0.401544 0.074 Uiso 0.515(9) 1 calc R U P A 2
C26 C 0.6147(6) 0.2616(6) 0.2127(7) 0.120(3) Uani 1 1 d . U . . .
H26A H 0.684549 0.263659 0.218077 0.144 Uiso 1 1 calc R U . . .
H26B H 0.591886 0.303948 0.260375 0.144 Uiso 1 1 calc R U . . .
C27 C 0.5356(9) 0.2096(10) 0.0743(7) 0.158(4) Uani 1 1 d . U . . .
H27A H 0.469369 0.223741 0.051908 0.190 Uiso 1 1 calc R U . . .
H27B H 0.572007 0.194671 0.022698 0.190 Uiso 1 1 calc R U . . .
C28 C 0.5405(7) 0.1276(7) 0.1360(7) 0.132(3) Uani 1 1 d . U . . .
H28A H 0.578872 0.072618 0.113960 0.158 Uiso 1 1 calc R U . . .
H28B H 0.476501 0.101778 0.143270 0.158 Uiso 1 1 calc R U . . .
C29 C 0.5838(8) 0.1654(7) 0.2203(7) 0.137(3) Uani 1 1 d . U . . .
H29A H 0.537410 0.162836 0.265531 0.164 Uiso 1 1 calc R U . . .
H29B H 0.637800 0.122102 0.241294 0.164 Uiso 1 1 calc R U . . .
N1 N 0.4910(2) 0.6012(2) 0.48022(17) 0.0344(6) Uani 1 1 d . . . . .
N2 N 0.5347(2) 0.4759(2) 0.58862(18) 0.0360(6) Uani 1 1 d . . . . .
O1 O 0.42079(17) 0.57560(18) 0.21104(15) 0.0366(5) Uani 1 1 d . U . . .
O2 O 0.5780(7) 0.2967(6) 0.1270(7) 0.183(3) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N2 2.320(3) 3_666 ?
Y1 N1 2.326(3) . ?
Y1 O1 2.439(2) . ?
Y1 C9A 2.623(8) . ?
Y1 C20A 2.663(8) . ?
Y1 C10A 2.667(9) . ?
Y1 C8A 2.669(8) . ?
Y1 C18B 2.679(9) . ?
Y1 C16A 2.68(3) . ?
Y1 C19B 2.689(7) . ?
Y1 C8B 2.690(8) . ?
Y1 C19A 2.692(8) . ?
C1 N1 1.304(4) . ?
C1 N2 1.322(4) . ?
C1 H1 0.9500 . ?
C2 O1 1.442(4) . ?
C2 C3 1.456(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.378(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.495(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O1 1.443(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6A C7A 1.409(10) . ?
C6A C10A 1.414(10) . ?
C6A C11A 1.507(10) . ?
C7A C8A 1.414(10) . ?
C7A C12A 1.500(10) . ?
C8A C9A 1.415(10) . ?
C8A C13A 1.508(9) . ?
C9A C10A 1.410(9) . ?
C9A C14A 1.509(10) . ?
C10A C15A 1.515(9) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C6B C7B 1.411(10) . ?
C6B C10B 1.415(10) . ?
C6B C11B 1.506(10) . ?
C7B C8B 1.412(9) . ?
C7B C12B 1.506(10) . ?
C8B C9B 1.411(9) . ?
C8B C13B 1.524(9) . ?
C9B C10B 1.413(10) . ?
C9B C14B 1.506(9) . ?
C10B C15B 1.502(10) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16A C17A 1.410(12) . ?
C16A C20A 1.420(12) . ?
C16A C21A 1.516(13) . ?
C17A C18A 1.414(11) . ?
C17A C22A 1.501(12) . ?
C18A C19A 1.404(9) . ?
C18A C23A 1.507(10) . ?
C19A C20A 1.410(10) . ?
C19A C24A 1.513(9) . ?
C20A C25A 1.502(9) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C16B C17B 1.406(12) . ?
C16B C20B 1.412(11) . ?
C16B C21B 1.498(12) . ?
C17B C18B 1.412(11) . ?
C17B C22B 1.506(12) . ?
C18B C19B 1.404(9) . ?
C18B C23B 1.486(9) . ?
C19B C20B 1.422(9) . ?
C19B C24B 1.504(9) . ?
C20B C25B 1.535(9) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26 C29 1.366(10) . ?
C26 O2 1.423(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.431(13) . ?
C27 O2 1.503(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.447(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
N1 N2 1.481(4) 3_666 ?

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
N2 Y1 N1 37.18(9) 3_666 . ?
N2 Y1 O1 81.05(9) 3_666 . ?
N1 Y1 O1 118.11(9) . . ?
N2 Y1 C9A 104.2(3) 3_666 . ?
N1 Y1 C9A 82.2(2) . . ?
O1 Y1 C9A 129.8(2) . . ?
N2 Y1 C20A 125.6(3) 3_666 . ?
N1 Y1 C20A 100.4(3) . . ?
O1 Y1 C20A 120.0(2) . . ?
C9A Y1 C20A 97.5(3) . . ?
N2 Y1 C10A 132.9(2) 3_666 . ?
N1 Y1 C10A 112.6(3) . . ?
O1 Y1 C10A 114.7(3) . . ?
C9A Y1 C10A 30.9(2) . . ?
C20A Y1 C10A 86.3(3) . . ?
N2 Y1 C8A 83.18(19) 3_666 . ?
N1 Y1 C8A 77.7(2) . . ?
O1 Y1 C8A 104.6(3) . . ?
C9A Y1 C8A 31.0(2) . . ?
C20A Y1 C8A 128.5(3) . . ?
C10A Y1 C8A 50.5(3) . . ?
N2 Y1 C18B 91.3(2) 3_666 . ?
N1 Y1 C18B 81.28(19) . . ?
O1 Y1 C18B 101.9(2) . . ?
N2 Y1 C16A 131.4(4) 3_666 . ?
N1 Y1 C16A 123.9(4) . . ?
O1 Y1 C16A 89.7(3) . . ?
C9A Y1 C16A 117.6(4) . . ?
C20A Y1 C16A 30.8(3) . . ?
C10A Y1 C16A 94.3(4) . . ?
C8A Y1 C16A 144.7(4) . . ?
N2 Y1 C19B 108.8(2) 3_666 . ?
N1 Y1 C19B 82.9(2) . . ?
O1 Y1 C19B 127.90(18) . . ?
C18B Y1 C19B 30.3(2) . . ?
N2 Y1 C8B 82.47(19) 3_666 . ?
N1 Y1 C8B 86.0(2) . . ?
O1 Y1 C8B 90.0(3) . . ?
C18B Y1 C8B 165.6(3) . . ?
C19B Y1 C8B 141.1(3) . . ?
N2 Y1 C19A 95.1(2) 3_666 . ?
N1 Y1 C19A 74.25(19) . . ?
O1 Y1 C19A 120.5(2) . . ?
C9A Y1 C19A 108.8(3) . . ?
C20A Y1 C19A 30.5(2) . . ?
C10A Y1 C19A 110.5(3) . . ?
C8A Y1 C19A 134.1(4) . . ?
C16A Y1 C19A 50.0(4) . . ?
N1 C1 N2 129.8(3) . . ?
N1 C1 H1 115.1 . . ?
N2 C1 H1 115.1 . . ?
O1 C2 C3 106.6(4) . . ?
O1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C4 C3 C2 110.4(4) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 C5 107.5(4) . . ?
C3 C4 H4A 110.2 . . ?
C5 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
C5 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
O1 C5 C4 106.4(3) . . ?
O1 C5 H5A 110.5 . . ?
C4 C5 H5A 110.5 . . ?
O1 C5 H5B 110.5 . . ?
C4 C5 H5B 110.5 . . ?
H5A C5 H5B 108.6 . . ?
C7A C6A C10A 107.8(8) . . ?
C7A C6A C11A 127.8(11) . . ?
C10A C6A C11A 123.2(10) . . ?
C7A C6A Y1 74.7(7) . . ?
C10A C6A Y1 73.0(7) . . ?
C11A C6A Y1 127.9(10) . . ?
C6A C7A C8A 107.9(7) . . ?
C6A C7A C12A 127.2(11) . . ?
C8A C7A C12A 124.4(11) . . ?
C6A C7A Y1 75.1(8) . . ?
C8A C7A Y1 73.4(5) . . ?
C12A C7A Y1 123.7(7) . . ?
C7A C8A C9A 108.4(7) . . ?
C7A C8A C13A 125.6(12) . . ?
C9A C8A C13A 125.9(11) . . ?
C7A C8A Y1 76.1(5) . . ?
C9A C8A Y1 72.7(5) . . ?
C13A C8A Y1 121.0(5) . . ?
C10A C9A C8A 107.3(8) . . ?
C10A C9A C14A 127.0(11) . . ?
C8A C9A C14A 125.6(11) . . ?
C10A C9A Y1 76.3(5) . . ?
C8A C9A Y1 76.3(5) . . ?
C14A C9A Y1 117.2(6) . . ?
C9A C10A C6A 108.7(8) . . ?
C9A C10A C15A 126.9(10) . . ?
C6A C10A C15A 122.9(10) . . ?
C9A C10A Y1 72.8(5) . . ?
C6A C10A Y1 76.5(8) . . ?
C15A C10A Y1 128.2(7) . . ?
C6A C11A H11A 109.5 . . ?
C6A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C6A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C7A C12A H12A 109.5 . . ?
C7A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C7A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C8A C13A H13A 109.5 . . ?
C8A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C8A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C9A C14A H14A 109.5 . . ?
C9A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C9A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C10A C15A H15A 109.5 . . ?
C10A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C10A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C7B C6B C10B 108.3(8) . . ?
C7B C6B C11B 123.6(11) . . ?
C10B C6B C11B 126.9(11) . . ?
C7B C6B Y1 75.2(7) . . ?
C10B C6B Y1 74.5(7) . . ?
C11B C6B Y1 126.3(9) . . ?
C6B C7B C8B 107.4(8) . . ?
C6B C7B C12B 128.6(10) . . ?
C8B C7B C12B 123.4(10) . . ?
C6B C7B Y1 75.1(7) . . ?
C8B C7B Y1 72.3(5) . . ?
C12B C7B Y1 125.0(7) . . ?
C9B C8B C7B 108.7(7) . . ?
C9B C8B C13B 125.1(11) . . ?
C7B C8B C13B 126.0(10) . . ?
C9B C8B Y1 75.2(5) . . ?
C7B C8B Y1 77.7(6) . . ?
C13B C8B Y1 117.9(5) . . ?
C8B C9B C10B 107.6(7) . . ?
C8B C9B C14B 128.2(11) . . ?
C10B C9B C14B 123.6(11) . . ?
C8B C9B Y1 74.4(5) . . ?
C10B C9B Y1 76.7(5) . . ?
C14B C9B Y1 122.0(6) . . ?
C9B C10B C6B 108.0(7) . . ?
C9B C10B C15B 123.3(11) . . ?
C6B C10B C15B 126.9(11) . . ?
C9B C10B Y1 73.3(5) . . ?
C6B C10B Y1 75.7(7) . . ?
C15B C10B Y1 129.2(7) . . ?
C6B C11B H11D 109.5 . . ?
C6B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C6B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C7B C12B H12D 109.5 . . ?
C7B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C7B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C8B C13B H13D 109.5 . . ?
C8B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C8B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C9B C14B H14D 109.5 . . ?
C9B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C9B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C10B C15B H15D 109.5 . . ?
C10B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C10B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17A C16A C20A 109.3(12) . . ?
C17A C16A C21A 124.5(14) . . ?
C20A C16A C21A 126.1(14) . . ?
C17A C16A Y1 76.2(15) . . ?
C20A C16A Y1 73.9(11) . . ?
C21A C16A Y1 118.5(19) . . ?
C16A C17A C18A 106.8(11) . . ?
C16A C17A C22A 127.6(13) . . ?
C18A C17A C22A 124.6(12) . . ?
C16A C17A Y1 73.5(14) . . ?
C18A C17A Y1 75.4(9) . . ?
C22A C17A Y1 125.8(14) . . ?
C19A C18A C17A 108.6(9) . . ?
C19A C18A C23A 124.0(8) . . ?
C17A C18A C23A 127.3(10) . . ?
C19A C18A Y1 73.6(5) . . ?
C17A C18A Y1 74.5(10) . . ?
C23A C18A Y1 121.0(6) . . ?
C18A C19A C20A 108.8(7) . . ?
C18A C19A C24A 127.9(9) . . ?
C20A C19A C24A 123.0(9) . . ?
C18A C19A Y1 76.4(5) . . ?
C20A C19A Y1 73.6(5) . . ?
C24A C19A Y1 121.6(5) . . ?
C19A C20A C16A 106.6(9) . . ?
C19A C20A C25A 126.8(9) . . ?
C16A C20A C25A 125.0(11) . . ?
C19A C20A Y1 75.9(5) . . ?
C16A C20A Y1 75.2(12) . . ?
C25A C20A Y1 125.7(6) . . ?
C16A C21A H21A 109.5 . . ?
C16A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C16A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C17A C22A H22A 109.5 . . ?
C17A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C17A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C18A C23A H23A 109.5 . . ?
C18A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C18A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C19A C24A H24A 109.5 . . ?
C19A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C19A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C20A C25A H25A 109.5 . . ?
C20A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C20A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C17B C16B C20B 106.3(11) . . ?
C17B C16B C21B 127.5(12) . . ?
C20B C16B C21B 124.1(11) . . ?
C17B C16B Y1 74.6(12) . . ?
C20B C16B Y1 75.7(9) . . ?
C21B C16B Y1 128.3(15) . . ?
C16B C17B C18B 109.7(11) . . ?
C16B C17B C22B 126.1(12) . . ?
C18B C17B C22B 124.0(13) . . ?
C16B C17B Y1 76.0(13) . . ?
C18B C17B Y1 71.8(9) . . ?
C22B C17B Y1 121.8(14) . . ?
C19B C18B C17B 107.3(8) . . ?
C19B C18B C23B 126.3(9) . . ?
C17B C18B C23B 126.0(10) . . ?
C19B C18B Y1 75.2(5) . . ?
C17B C18B Y1 78.1(11) . . ?
C23B C18B Y1 118.1(6) . . ?
C18B C19B C20B 107.7(7) . . ?
C18B C19B C24B 126.5(9) . . ?
C20B C19B C24B 125.5(9) . . ?
C18B C19B Y1 74.4(5) . . ?
C20B C19B Y1 78.8(5) . . ?
C24B C19B Y1 118.7(5) . . ?
C16B C20B C19B 108.8(9) . . ?
C16B C20B C25B 123.9(9) . . ?
C19B C20B C25B 126.5(8) . . ?
C16B C20B Y1 74.9(9) . . ?
C19B C20B Y1 71.1(5) . . ?
C25B C20B Y1 128.3(7) . . ?
C16B C21B H21D 109.5 . . ?
C16B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C16B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C17B C22B H22D 109.5 . . ?
C17B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C17B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C18B C23B H23D 109.5 . . ?
C18B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C18B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C19B C24B H24D 109.5 . . ?
C19B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C19B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C20B C25B H25D 109.5 . . ?
C20B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C20B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C29 C26 O2 106.9(9) . . ?
C29 C26 H26A 110.3 . . ?
O2 C26 H26A 110.3 . . ?
C29 C26 H26B 110.3 . . ?
O2 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
C28 C27 O2 104.9(8) . . ?
C28 C27 H27A 110.8 . . ?
O2 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
O2 C27 H27B 110.8 . . ?
H27A C27 H27B 108.8 . . ?
C27 C28 C29 106.9(8) . . ?
C27 C28 H28A 110.3 . . ?
C29 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
C29 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
C26 C29 C28 111.7(9) . . ?
C26 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C26 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C1 N1 N2 116.5(3) . 3_666 ?
C1 N1 Y1 165.0(2) . . ?
N2 N1 Y1 71.19(15) 3_666 . ?
C1 N2 N1 113.8(3) . 3_666 ?
C1 N2 Y1 165.1(3) . 3_666 ?
N1 N2 Y1 71.63(15) 3_666 3_666 ?
C2 O1 C5 108.6(3) . . ?
C2 O1 Y1 127.4(2) . . ?
C5 O1 Y1 124.0(2) . . ?
C26 O2 C27 108.5(7) . . ?

# start Validation Reply Form

_vrf_PLAT002_Y2tz                
; 
RESPONSE:See comment below (PLAT301).
;

_vrf_PLAT003_Y2tz                
; 
RESPONSE:See comment below (PLAT301).
;

_vrf_PLAT301_Y2tz                
;
RESPONSE: The structure is disordered, especially the methyl groups of 
the C5Me5 (Cp*) ligands. Soft restraints were used to handle the 
disorder of these groups. 
;

# end Validation Reply Form


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gd2tz
_database_code_depnum_ccdc_archive 'CCDC 2358824'
loop_
_audit_author_name
_audit_author_address
'Alexandros A. Kitos'
;University of Ottawa
Canada
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
#=============================================================
# CHEMICAL DATA

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H78 Gd2 N4 O2, 2(C4 H8 O)'
_chemical_formula_sum            'C58 H94 Gd2 N4 O4'
_chemical_formula_weight         1225.87

#=============================================================
# CRYSTAL DATA

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3222(4)
_cell_length_b                   13.3614(3)
_cell_length_c                   14.9998(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.9760(10)
_cell_angle_gamma                90
_cell_volume                     2859.61(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.59

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_colour_modifier   pale
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.345
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5646
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

#=============================================================
# EXPERIMENTAL DATA

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      200(2)
_diffrn_reflns_number            64834
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.886
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000

#=============================================================
# REFINEMENT DATA 

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_reflns_number_total             6637
_reflns_number_gt                5618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_refine_special_details          Disordered
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_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         6637
_refine_ls_number_parameters     342
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+16.8278P] where P=(Fo²+2Fc²)/3'
_refine_diff_density_max         2.737
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.148

#=============================================================
# GENERAL COMPUTING 

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#=============================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Gd1 Gd 0.52519(2) 0.67920(2) 0.66086(2) 0.02570(9) Uani 1 1 d . . . . .
C1 C 0.4795(4) 0.5690(4) 0.4405(3) 0.0335(10) Uani 1 1 d . . . . .
H1 H 0.464840 0.619711 0.397115 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5943(6) 0.6069(6) 0.8837(4) 0.0611(18) Uani 1 1 d . U . . .
H2A H 0.639762 0.662854 0.889804 0.073 Uiso 1 1 calc R U . . .
H2B H 0.534570 0.629486 0.905575 0.073 Uiso 1 1 calc R U . . .
C3 C 0.6303(10) 0.5213(8) 0.9341(6) 0.107(3) Uani 1 1 d . U . . .
H3A H 0.692952 0.537411 0.963794 0.129 Uiso 1 1 calc R U . . .
H3B H 0.588285 0.505343 0.981113 0.129 Uiso 1 1 calc R U . . .
C4 C 0.6374(8) 0.4387(7) 0.8794(6) 0.085(3) Uani 1 1 d . U . . .
H4A H 0.598138 0.383287 0.899024 0.102 Uiso 1 1 calc R U . . .
H4B H 0.703156 0.415535 0.881562 0.102 Uiso 1 1 calc R U . . .
C5 C 0.6039(5) 0.4708(5) 0.7866(4) 0.0491(14) Uani 1 1 d . U . . .
H5A H 0.653921 0.461190 0.745765 0.059 Uiso 1 1 calc R U . . .
H5B H 0.548532 0.431094 0.763929 0.059 Uiso 1 1 calc R U . . .
C6A C 0.71239(19) 0.7473(2) 0.69650(18) 0.0404(5) Uani 0.514(5) 1 d G . P A 1
C7A C 0.6929(2) 0.7403(3) 0.60208(18) 0.0404(5) Uani 0.514(5) 1 d G . P A 1
C8A C 0.6276(2) 0.8168(3) 0.57455(19) 0.0404(5) Uani 0.514(5) 1 d G . P A 1
C9A C 0.6067(2) 0.8711(2) 0.6520(2) 0.0404(5) Uani 0.514(5) 1 d G . P A 1
C10A C 0.6592(2) 0.8282(2) 0.7273(2) 0.0404(5) Uani 0.514(5) 1 d G . P A 1
C11A C 0.7782(3) 0.6805(3) 0.7540(3) 0.0404(5) Uani 0.514(5) 1 d G . P A 1
H11A H 0.778218 0.700805 0.816780 0.061 Uiso 0.514(5) 1 calc R U P A 1
H11B H 0.841683 0.686593 0.734984 0.061 Uiso 0.514(5) 1 calc R U P A 1
H11C H 0.757228 0.610870 0.747467 0.061 Uiso 0.514(5) 1 calc R U P A 1
C12A C 0.7343(3) 0.6648(4) 0.5416(3) 0.0404(5) Uani 0.514(5) 1 d G . P A 1
H12A H 0.684269 0.621954 0.513933 0.061 Uiso 0.514(5) 1 calc R U P A 1
H12B H 0.780396 0.623427 0.576849 0.061 Uiso 0.514(5) 1 calc R U P A 1
H12C H 0.764970 0.699919 0.494794 0.061 Uiso 0.514(5) 1 calc R U P A 1
C13A C 0.5874(4) 0.8369(4) 0.4797(3) 0.0404(5) Uani 0.514(5) 1 d G . P A 1
H13A H 0.598719 0.906923 0.464321 0.061 Uiso 0.514(5) 1 calc R U P A 1
H13B H 0.519776 0.823987 0.474702 0.061 Uiso 0.514(5) 1 calc R U P A 1
H13C H 0.617588 0.792922 0.438527 0.061 Uiso 0.514(5) 1 calc R U P A 1
C14A C 0.5405(3) 0.9591(3) 0.6538(3) 0.0404(5) Uani 0.514(5) 1 d G . P A 1
H14A H 0.500378 0.950610 0.702969 0.061 Uiso 0.514(5) 1 calc R U P A 1
H14B H 0.501447 0.962678 0.596915 0.061 Uiso 0.514(5) 1 calc R U P A 1
H14C H 0.576732 1.021068 0.662725 0.061 Uiso 0.514(5) 1 calc R U P A 1
C15A C 0.6584(3) 0.8624(3) 0.8233(3) 0.0404(5) Uani 0.514(5) 1 d G . P A 1
H15A H 0.683910 0.809396 0.863496 0.061 Uiso 0.514(5) 1 calc R U P A 1
H15B H 0.593929 0.877335 0.836188 0.061 Uiso 0.514(5) 1 calc R U P A 1
H15C H 0.696903 0.922808 0.832568 0.061 Uiso 0.514(5) 1 calc R U P A 1
C6B C 0.7112(2) 0.7341(2) 0.70386(19) 0.0404(5) Uani 0.486(5) 1 d G . P A 2
C7B C 0.7056(2) 0.7084(3) 0.6122(2) 0.0404(5) Uani 0.486(5) 1 d G . P A 2
C8B C 0.6514(2) 0.7821(3) 0.56414(18) 0.0404(5) Uani 0.486(5) 1 d G . P A 2
C9B C 0.6235(2) 0.8534(2) 0.6261(2) 0.0404(5) Uani 0.486(5) 1 d G . P A 2
C10B C 0.66041(19) 0.8237(2) 0.71246(19) 0.0404(5) Uani 0.486(5) 1 d G . P A 2
C11B C 0.7621(3) 0.6763(3) 0.7790(3) 0.0404(5) Uani 0.486(5) 1 d G . P A 2
H11D H 0.822053 0.708936 0.796850 0.061 Uiso 0.486(5) 1 calc R U P A 2
H11E H 0.773505 0.607875 0.758976 0.061 Uiso 0.486(5) 1 calc R U P A 2
H11F H 0.723890 0.674276 0.830079 0.061 Uiso 0.486(5) 1 calc R U P A 2
C12B C 0.7496(3) 0.6185(4) 0.5728(3) 0.0404(5) Uani 0.486(5) 1 d G . P A 2
H12D H 0.702522 0.583250 0.533086 0.061 Uiso 0.486(5) 1 calc R U P A 2
H12E H 0.773726 0.573466 0.620955 0.061 Uiso 0.486(5) 1 calc R U P A 2
H12F H 0.801251 0.639998 0.538470 0.061 Uiso 0.486(5) 1 calc R U P A 2
C13B C 0.6277(4) 0.7844(4) 0.4647(3) 0.0404(5) Uani 0.486(5) 1 d G . P A 2
H13D H 0.633703 0.852975 0.442732 0.061 Uiso 0.486(5) 1 calc R U P A 2
H13E H 0.563186 0.761143 0.450743 0.061 Uiso 0.486(5) 1 calc R U P A 2
H13F H 0.670735 0.740501 0.435595 0.061 Uiso 0.486(5) 1 calc R U P A 2
C14B C 0.5648(3) 0.9447(3) 0.6041(3) 0.0404(5) Uani 0.486(5) 1 d G . P A 2
H14D H 0.590213 0.981245 0.554900 0.061 Uiso 0.486(5) 1 calc R U P A 2
H14E H 0.565866 0.988077 0.656852 0.061 Uiso 0.486(5) 1 calc R U P A 2
H14F H 0.500187 0.924474 0.586070 0.061 Uiso 0.486(5) 1 calc R U P A 2
C15B C 0.6479(3) 0.8779(3) 0.7983(3) 0.0404(5) Uani 0.486(5) 1 d G . P A 2
H15D H 0.605316 0.839788 0.833200 0.061 Uiso 0.486(5) 1 calc R U P A 2
H15E H 0.621391 0.944391 0.784863 0.061 Uiso 0.486(5) 1 calc R U P A 2
H15F H 0.708788 0.884931 0.832920 0.061 Uiso 0.486(5) 1 calc R U P A 2
C16A C 0.3586(11) 0.6370(10) 0.7296(11) 0.035(3) Uani 0.481(9) 1 d D U P A 1
C17A C 0.3399(9) 0.6429(11) 0.6354(10) 0.034(3) Uani 0.481(9) 1 d D U P A 1
C18A C 0.3524(9) 0.7427(12) 0.6092(8) 0.037(3) Uani 0.481(9) 1 d D U P A 1
C19A C 0.3788(10) 0.7990(9) 0.6869(11) 0.035(3) Uani 0.481(9) 1 d D U P A 1
C20A C 0.3823(15) 0.7340(12) 0.7613(9) 0.037(4) Uani 0.481(9) 1 d D U P A 1
C21A C 0.3452(11) 0.5471(11) 0.7873(12) 0.062(4) Uani 0.481(9) 1 d D U P A 1
H21A H 0.405209 0.512340 0.799591 0.094 Uiso 0.481(9) 1 calc R U P A 1
H21B H 0.299641 0.501611 0.756099 0.094 Uiso 0.481(9) 1 calc R U P A 1
H21C H 0.322019 0.568546 0.843829 0.094 Uiso 0.481(9) 1 calc R U P A 1
C22A C 0.3020(10) 0.5567(12) 0.5794(11) 0.061(4) Uani 0.481(9) 1 d D U P A 1
H22A H 0.235322 0.547700 0.587557 0.091 Uiso 0.481(9) 1 calc R U P A 1
H22B H 0.336296 0.495604 0.597870 0.091 Uiso 0.481(9) 1 calc R U P A 1
H22C H 0.309508 0.570334 0.516265 0.091 Uiso 0.481(9) 1 calc R U P A 1
C23A C 0.3353(11) 0.7787(15) 0.5143(9) 0.066(4) Uani 0.481(9) 1 d D U P A 1
H23A H 0.271071 0.804070 0.504057 0.098 Uiso 0.481(9) 1 calc R U P A 1
H23B H 0.344073 0.723062 0.473312 0.098 Uiso 0.481(9) 1 calc R U P A 1
H23C H 0.379614 0.832386 0.503759 0.098 Uiso 0.481(9) 1 calc R U P A 1
C24A C 0.3763(12) 0.9109(9) 0.6911(13) 0.065(4) Uani 0.481(9) 1 d D U P A 1
H24A H 0.316436 0.932567 0.711821 0.097 Uiso 0.481(9) 1 calc R U P A 1
H24B H 0.382820 0.938598 0.631490 0.097 Uiso 0.481(9) 1 calc R U P A 1
H24C H 0.427887 0.934857 0.732864 0.097 Uiso 0.481(9) 1 calc R U P A 1
C25A C 0.3923(12) 0.7706(14) 0.8561(9) 0.061(4) Uani 0.481(9) 1 d D U P A 1
H25A H 0.452685 0.804601 0.867965 0.091 Uiso 0.481(9) 1 calc R U P A 1
H25B H 0.389255 0.713577 0.896889 0.091 Uiso 0.481(9) 1 calc R U P A 1
H25C H 0.341394 0.817426 0.865487 0.091 Uiso 0.481(9) 1 calc R U P A 1
C16B C 0.3700(11) 0.6605(10) 0.7584(8) 0.034(3) Uani 0.519(9) 1 d D U P A 2
C17B C 0.3450(9) 0.6174(8) 0.6735(10) 0.035(3) Uani 0.519(9) 1 d D U P A 2
C18B C 0.3385(9) 0.6946(13) 0.6096(7) 0.037(3) Uani 0.519(9) 1 d D U P A 2
C19B C 0.3591(10) 0.7861(9) 0.6538(10) 0.036(3) Uani 0.519(9) 1 d D U P A 2
C20B C 0.3796(14) 0.7651(10) 0.7458(8) 0.034(3) Uani 0.519(9) 1 d D U P A 2
C21B C 0.3692(9) 0.6043(13) 0.8453(9) 0.060(4) Uani 0.519(9) 1 d D U P A 2
H21D H 0.305624 0.580235 0.852312 0.090 Uiso 0.519(9) 1 calc R U P A 2
H21E H 0.389400 0.648933 0.895134 0.090 Uiso 0.519(9) 1 calc R U P A 2
H21F H 0.412094 0.547188 0.845025 0.090 Uiso 0.519(9) 1 calc R U P A 2
C22B C 0.3220(9) 0.5092(9) 0.6561(12) 0.062(4) Uani 0.519(9) 1 d D U P A 2
H22D H 0.253799 0.500994 0.647243 0.093 Uiso 0.519(9) 1 calc R U P A 2
H22E H 0.346760 0.468885 0.707339 0.093 Uiso 0.519(9) 1 calc R U P A 2
H22F H 0.350274 0.487125 0.602237 0.093 Uiso 0.519(9) 1 calc R U P A 2
C23B C 0.3018(9) 0.6855(13) 0.5139(8) 0.063(4) Uani 0.519(9) 1 d D U P A 2
H23D H 0.307259 0.615862 0.494408 0.094 Uiso 0.519(9) 1 calc R U P A 2
H23E H 0.338206 0.728805 0.477110 0.094 Uiso 0.519(9) 1 calc R U P A 2
H23F H 0.235834 0.705813 0.507109 0.094 Uiso 0.519(9) 1 calc R U P A 2
C24B C 0.3395(11) 0.8862(11) 0.6110(12) 0.070(4) Uani 0.519(9) 1 d D U P A 2
H24D H 0.271617 0.896209 0.601201 0.105 Uiso 0.519(9) 1 calc R U P A 2
H24E H 0.367101 0.888767 0.553528 0.105 Uiso 0.519(9) 1 calc R U P A 2
H24F H 0.366979 0.938947 0.650393 0.105 Uiso 0.519(9) 1 calc R U P A 2
C25B C 0.3924(10) 0.8393(12) 0.8207(10) 0.060(4) Uani 0.519(9) 1 d D U P A 2
H25D H 0.426805 0.897512 0.801125 0.091 Uiso 0.519(9) 1 calc R U P A 2
H25E H 0.427740 0.808228 0.872313 0.091 Uiso 0.519(9) 1 calc R U P A 2
H25F H 0.330862 0.860632 0.837614 0.091 Uiso 0.519(9) 1 calc R U P A 2
C26 C 0.3846(10) 0.2623(11) 0.7876(10) 0.124(4) Uani 1 1 d . U . . .
H26A H 0.315172 0.263089 0.781463 0.148 Uiso 1 1 calc R U . . .
H26B H 0.407771 0.306494 0.741356 0.148 Uiso 1 1 calc R U . . .
C27 C 0.4635(14) 0.2060(15) 0.9283(12) 0.163(6) Uani 1 1 d . U . . .
H27A H 0.529004 0.220427 0.951474 0.196 Uiso 1 1 calc R U . . .
H27B H 0.426851 0.188462 0.979096 0.196 Uiso 1 1 calc R U . . .
C28 C 0.4599(11) 0.1272(13) 0.8632(11) 0.136(5) Uani 1 1 d . U . . .
H28A H 0.422098 0.070646 0.883143 0.164 Uiso 1 1 calc R U . . .
H28B H 0.523880 0.102438 0.855675 0.164 Uiso 1 1 calc R U . . .
C29 C 0.4180(13) 0.1665(12) 0.7799(11) 0.141(5) Uani 1 1 d . U . . .
H29A H 0.465166 0.166033 0.735459 0.169 Uiso 1 1 calc R U . . .
H29B H 0.365717 0.122319 0.757347 0.169 Uiso 1 1 calc R U . . .
N1 N 0.5117(3) 0.6013(3) 0.5196(3) 0.0354(9) Uani 1 1 d . . . . .
N2 N 0.4646(3) 0.4767(3) 0.4120(3) 0.0356(9) Uani 1 1 d . . . . .
O1 O 0.5798(3) 0.5752(3) 0.7917(2) 0.0383(8) Uani 1 1 d . U . . .
O2 O 0.4206(11) 0.2939(11) 0.8766(11) 0.193(5) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 N1 2.354(4) . ?
Gd1 N2 2.363(4) 3_666 ?
Gd1 O1 2.475(4) . ?
Gd1 C18A 2.668(12) . ?
Gd1 C19A 2.693(14) . ?
Gd1 C17A 2.693(12) . ?
Gd1 C18B 2.724(12) . ?
Gd1 C17B 2.731(12) . ?
Gd1 C16A 2.739(15) . ?
Gd1 C20A 2.74(2) . ?
Gd1 C8A 2.746(3) . ?
Gd1 C7A 2.753(3) . ?
C1 N1 1.308(6) . ?
C1 N2 1.316(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.441(11) . ?
C2 O1 1.442(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.383(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.495(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O1 1.441(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6A C10A 1.4226(16) . ?
C6A C7A 1.4226(16) . ?
C6A C11A 1.5122(17) . ?
C7A C8A 1.4226(16) . ?
C7A C12A 1.5123(17) . ?
C8A C9A 1.4226(16) . ?
C8A C13A 1.5122(17) . ?
C9A C10A 1.4226(16) . ?
C9A C14A 1.5123(17) . ?
C10A C15A 1.5122(17) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C6B C10B 1.4127(16) . ?
C6B C7B 1.4127(16) . ?
C6B C11B 1.5017(17) . ?
C7B C8B 1.4127(16) . ?
C7B C12B 1.5017(17) . ?
C8B C9B 1.4127(16) . ?
C8B C13B 1.5017(17) . ?
C9B C10B 1.4127(16) . ?
C9B C14B 1.5017(17) . ?
C10B C15B 1.5017(17) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16A C20A 1.411(12) . ?
C16A C17A 1.417(12) . ?
C16A C21A 1.503(12) . ?
C17A C18A 1.407(12) . ?
C17A C22A 1.500(12) . ?
C18A C19A 1.411(12) . ?
C18A C23A 1.501(12) . ?
C19A C20A 1.411(12) . ?
C19A C24A 1.498(12) . ?
C20A C25A 1.499(12) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C16B C17B 1.414(11) . ?
C16B C20B 1.418(12) . ?
C16B C21B 1.505(12) . ?
C17B C18B 1.406(11) . ?
C17B C22B 1.500(12) . ?
C18B C19B 1.411(12) . ?
C18B C23B 1.491(12) . ?
C19B C20B 1.415(12) . ?
C19B C24B 1.499(12) . ?
C20B C25B 1.497(12) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26 C29 1.375(18) . ?
C26 O2 1.452(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.43(2) . ?
C27 O2 1.51(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.438(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
N1 N2 1.482(6) 3_666 ?

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
N1 Gd1 N2 36.61(14) . 3_666 ?
N1 Gd1 O1 117.47(14) . . ?
N2 Gd1 O1 81.02(13) 3_666 . ?
N1 Gd1 C18A 82.9(3) . . ?
N2 Gd1 C18A 103.9(4) 3_666 . ?
O1 Gd1 C18A 129.1(3) . . ?
N1 Gd1 C19A 112.9(4) . . ?
N2 Gd1 C19A 132.2(3) 3_666 . ?
O1 Gd1 C19A 114.5(3) . . ?
C18A Gd1 C19A 30.5(3) . . ?
N1 Gd1 C17A 77.9(3) . . ?
N2 Gd1 C17A 82.9(3) 3_666 . ?
O1 Gd1 C17A 104.5(4) . . ?
C18A Gd1 C17A 30.4(3) . . ?
C19A Gd1 C17A 50.0(4) . . ?
N1 Gd1 C18B 77.1(3) . . ?
N2 Gd1 C18B 92.0(3) 3_666 . ?
O1 Gd1 C18B 120.1(3) . . ?
N1 Gd1 C17B 85.7(3) . . ?
N2 Gd1 C17B 82.1(3) 3_666 . ?
O1 Gd1 C17B 90.6(3) . . ?
C18B Gd1 C17B 29.9(2) . . ?
N1 Gd1 C16A 104.0(4) . . ?
N2 Gd1 C16A 94.8(3) 3_666 . ?
O1 Gd1 C16A 79.1(3) . . ?
C18A Gd1 C16A 50.1(4) . . ?
C19A Gd1 C16A 49.7(4) . . ?
C17A Gd1 C16A 30.2(3) . . ?
N1 Gd1 C20A 127.2(3) . . ?
N2 Gd1 C20A 124.6(4) 3_666 . ?
O1 Gd1 C20A 85.1(4) . . ?
C18A Gd1 C20A 50.0(4) . . ?
C19A Gd1 C20A 30.1(3) . . ?
C17A Gd1 C20A 49.7(4) . . ?
C16A Gd1 C20A 29.8(3) . . ?
N1 Gd1 C8A 82.96(13) . . ?
N2 Gd1 C8A 108.38(13) 3_666 . ?
O1 Gd1 C8A 127.22(11) . . ?
C18A Gd1 C8A 99.8(3) . . ?
C19A Gd1 C8A 97.2(3) . . ?
C17A Gd1 C8A 127.9(4) . . ?
C16A Gd1 C8A 146.5(3) . . ?
C20A Gd1 C8A 122.3(4) . . ?
N1 Gd1 C7A 81.30(13) . . ?
N2 Gd1 C7A 91.29(13) 3_666 . ?
O1 Gd1 C7A 101.30(11) . . ?
C18A Gd1 C7A 128.7(3) . . ?
C19A Gd1 C7A 125.6(3) . . ?
C17A Gd1 C7A 152.2(4) . . ?
C16A Gd1 C7A 173.9(3) . . ?
C20A Gd1 C7A 144.1(3) . . ?
C8A Gd1 C7A 30.0 . . ?
N1 C1 N2 129.6(5) . . ?
N1 C1 H1 115.2 . . ?
N2 C1 H1 115.2 . . ?
C3 C2 O1 106.5(6) . . ?
C3 C2 H2A 110.4 . . ?
O1 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
O1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C4 C3 C2 111.3(7) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 106.9(7) . . ?
C3 C4 H4A 110.4 . . ?
C5 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
C5 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
O1 C5 C4 106.7(6) . . ?
O1 C5 H5A 110.4 . . ?
C4 C5 H5A 110.4 . . ?
O1 C5 H5B 110.4 . . ?
C4 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C10A C6A C7A 108.0 . . ?
C10A C6A C11A 126.0 . . ?
C7A C6A C11A 126.0 . . ?
C10A C6A Gd1 77.32(9) . . ?
C7A C6A Gd1 71.97(9) . . ?
C11A C6A Gd1 116.73(9) . . ?
C8A C7A C6A 108.0 . . ?
C8A C7A C12A 126.0 . . ?
C6A C7A C12A 126.0 . . ?
C8A C7A Gd1 74.72(10) . . ?
C6A C7A Gd1 78.59(9) . . ?
C12A C7A Gd1 113.11(9) . . ?
C7A C8A C9A 108.0 . . ?
C7A C8A C13A 126.0 . . ?
C9A C8A C13A 126.0 . . ?
C7A C8A Gd1 75.30(10) . . ?
C9A C8A Gd1 78.37(9) . . ?
C13A C8A Gd1 112.79(9) . . ?
C8A C9A C10A 108.0 . . ?
C8A C9A C14A 126.0 . . ?
C10A C9A C14A 126.0 . . ?
C8A C9A Gd1 72.09(9) . . ?
C10A C9A Gd1 77.76(9) . . ?
C14A C9A Gd1 116.23(9) . . ?
C6A C10A C9A 108.0 . . ?
C6A C10A C15A 126.0 . . ?
C9A C10A C15A 126.0 . . ?
C6A C10A Gd1 73.89(9) . . ?
C9A C10A Gd1 73.40(9) . . ?
C15A C10A Gd1 118.63(9) . . ?
C6A C11A H11A 109.5 . . ?
C6A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C6A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C7A C12A H12A 109.5 . . ?
C7A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C7A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C8A C13A H13A 109.5 . . ?
C8A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C8A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C9A C14A H14A 109.5 . . ?
C9A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C9A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C10A C15A H15A 109.5 . . ?
C10A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C10A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C10B C6B C7B 108.0 . . ?
C10B C6B C11B 126.0 . . ?
C7B C6B C11B 126.0 . . ?
C10B C6B Gd1 75.81(9) . . ?
C7B C6B Gd1 74.85(9) . . ?
C11B C6B Gd1 115.52(9) . . ?
C8B C7B C6B 108.0 . . ?
C8B C7B C12B 126.0 . . ?
C6B C7B C12B 126.0 . . ?
C8B C7B Gd1 75.47(10) . . ?
C6B C7B Gd1 75.70(9) . . ?
C12B C7B Gd1 115.05(9) . . ?
C9B C8B C7B 108.0 . . ?
C9B C8B C13B 126.0 . . ?
C7B C8B C13B 126.0 . . ?
C9B C8B Gd1 75.87(9) . . ?
C7B C8B Gd1 75.04(10) . . ?
C13B C8B Gd1 115.29(9) . . ?
C8B C9B C10B 108.0 . . ?
C8B C9B C14B 126.0 . . ?
C10B C9B C14B 126.0 . . ?
C8B C9B Gd1 74.75(9) . . ?
C10B C9B Gd1 75.49(9) . . ?
C14B C9B Gd1 115.91(9) . . ?
C6B C10B C9B 108.0 . . ?
C6B C10B C15B 126.0 . . ?
C9B C10B C15B 126.0 . . ?
C6B C10B Gd1 74.86(10) . . ?
C9B C10B Gd1 75.23(9) . . ?
C15B C10B Gd1 116.04(9) . . ?
C6B C11B H11D 109.5 . . ?
C6B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C6B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C7B C12B H12D 109.5 . . ?
C7B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C7B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C8B C13B H13D 109.5 . . ?
C8B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C8B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C9B C14B H14D 109.5 . . ?
C9B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C9B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C10B C15B H15D 109.5 . . ?
C10B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C10B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C20A C16A C17A 107.6(10) . . ?
C20A C16A C21A 125.4(16) . . ?
C17A C16A C21A 126.6(16) . . ?
C20A C16A Gd1 75.3(10) . . ?
C17A C16A Gd1 73.1(8) . . ?
C21A C16A Gd1 122.7(10) . . ?
C18A C17A C16A 108.3(9) . . ?
C18A C17A C22A 128.4(16) . . ?
C16A C17A C22A 122.9(16) . . ?
C18A C17A Gd1 73.8(7) . . ?
C16A C17A Gd1 76.7(8) . . ?
C22A C17A Gd1 121.5(8) . . ?
C17A C18A C19A 107.8(10) . . ?
C17A C18A C23A 123.7(16) . . ?
C19A C18A C23A 128.5(16) . . ?
C17A C18A Gd1 75.8(7) . . ?
C19A C18A Gd1 75.7(8) . . ?
C23A C18A Gd1 116.6(9) . . ?
C18A C19A C20A 108.3(10) . . ?
C18A C19A C24A 124.1(15) . . ?
C20A C19A C24A 125.4(15) . . ?
C18A C19A Gd1 73.8(7) . . ?
C20A C19A Gd1 77.0(10) . . ?
C24A C19A Gd1 128.4(10) . . ?
C19A C20A C16A 107.9(10) . . ?
C19A C20A C25A 122.9(15) . . ?
C16A C20A C25A 128.2(16) . . ?
C19A C20A Gd1 73.0(9) . . ?
C16A C20A Gd1 74.9(10) . . ?
C25A C20A Gd1 126.4(13) . . ?
C16A C21A H21A 109.5 . . ?
C16A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C16A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C17A C22A H22A 109.5 . . ?
C17A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C17A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C18A C23A H23A 109.5 . . ?
C18A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C18A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C19A C24A H24A 109.5 . . ?
C19A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C19A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C20A C25A H25A 109.5 . . ?
C20A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C20A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C17B C16B C20B 107.6(9) . . ?
C17B C16B C21B 123.8(14) . . ?
C20B C16B C21B 127.9(14) . . ?
C17B C16B Gd1 73.4(7) . . ?
C20B C16B Gd1 75.5(9) . . ?
C21B C16B Gd1 124.6(9) . . ?
C18B C17B C16B 108.1(9) . . ?
C18B C17B C22B 125.9(15) . . ?
C16B C17B C22B 125.8(14) . . ?
C18B C17B Gd1 74.8(7) . . ?
C16B C17B Gd1 76.9(8) . . ?
C22B C17B Gd1 118.3(8) . . ?
C17B C18B C19B 108.5(9) . . ?
C17B C18B C23B 126.5(15) . . ?
C19B C18B C23B 124.4(15) . . ?
C17B C18B Gd1 75.3(7) . . ?
C19B C18B Gd1 76.9(7) . . ?
C23B C18B Gd1 121.4(8) . . ?
C18B C19B C20B 107.6(9) . . ?
C18B C19B C24B 123.3(15) . . ?
C20B C19B C24B 127.6(15) . . ?
C18B C19B Gd1 73.4(7) . . ?
C20B C19B Gd1 75.8(9) . . ?
C24B C19B Gd1 127.3(9) . . ?
C19B C20B C16B 108.1(10) . . ?
C19B C20B C25B 127.0(14) . . ?
C16B C20B C25B 124.1(14) . . ?
C19B C20B Gd1 74.6(8) . . ?
C16B C20B Gd1 74.9(9) . . ?
C25B C20B Gd1 124.7(12) . . ?
C16B C21B H21D 109.5 . . ?
C16B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C16B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C17B C22B H22D 109.5 . . ?
C17B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C17B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C18B C23B H23D 109.5 . . ?
C18B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C18B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C19B C24B H24D 109.5 . . ?
C19B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C19B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C20B C25B H25D 109.5 . . ?
C20B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C20B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C29 C26 O2 104.4(14) . . ?
C29 C26 H26A 110.9 . . ?
O2 C26 H26A 110.9 . . ?
C29 C26 H26B 110.9 . . ?
O2 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
C28 C27 O2 103.4(14) . . ?
C28 C27 H27A 111.1 . . ?
O2 C27 H27A 111.1 . . ?
C28 C27 H27B 111.1 . . ?
O2 C27 H27B 111.1 . . ?
H27A C27 H27B 109.0 . . ?
C27 C28 C29 108.1(15) . . ?
C27 C28 H28A 110.1 . . ?
C29 C28 H28A 110.1 . . ?
C27 C28 H28B 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C26 C29 C28 113.0(15) . . ?
C26 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
C26 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C1 N1 N2 116.0(4) . 3_666 ?
C1 N1 Gd1 163.2(4) . . ?
N2 N1 Gd1 72.0(2) 3_666 . ?
C1 N2 N1 114.4(4) . 3_666 ?
C1 N2 Gd1 163.9(4) . 3_666 ?
N1 N2 Gd1 71.4(2) 3_666 3_666 ?
C5 O1 C2 108.6(5) . . ?
C5 O1 Gd1 124.2(3) . . ?
C2 O1 Gd1 127.2(4) . . ?
C26 O2 C27 110.1(13) . . ?

# start Validation Reply Form

_vrf_PLAT002_Gd2tz               
; 
RESPONSE:See comment below (PLAT301).
;

_vrf_PLAT003_Gd2tz               
; 
RESPONSE:See comment below (PLAT301).
;

_vrf_PLAT301_Gd2tz               
;
RESPONSE: The structure is disordered, especially the methyl groups of 
the C5Me5 (Cp*) ligands. Soft restraints were used to handle the 
disorder of these groups. 
;

# end Validation Reply Form



_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
