# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_gd2
_database_code_depnum_ccdc_archive 'CCDC 2503310'
loop_
_audit_author_name
_audit_author_address
'FU-SHENG GUO'
;uestc
China
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_audit_creation_date             2025-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H58 B5 Gd2 N O2, C7 H8'
_chemical_formula_sum            'C29 H66 B5 Gd2 N O2'
_chemical_formula_weight         829.37
_chemical_melting_point          ?
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   19.4127(15)
_cell_length_b                   13.3323(11)
_cell_length_c                   15.7982(12)
_cell_angle_alpha                90
_cell_angle_beta                 114.987(2)
_cell_angle_gamma                90
_cell_volume                     3706.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.531
_cell_measurement_theta_min      2.663
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    3.572
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.7079.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4994
_reflns_number_total             5670
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.296
_refine_diff_density_min         -2.286
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5670
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+30.6116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Gd(H,H,H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C18
 1.55 with sigma of 0.01
 C16-C17 \\sim C17-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C12, C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Gd1A)=1-FVAR(1)
 Sof(Gd1)=FVAR(1)
 Fixed Sof: C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) C12(0.5) H12(0.5)
 C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5)
6.a Riding coordinates:
 Gd1A(H3C,H3D,H3E,H3F), Gd1A(H2A,H2B,H2C,H2D)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
6.d Fitted hexagon refined as free rotating group:
 C18(C12,C13,C14,C15,C16)
6.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.29796(16) 0.0738(2) 0.66498(19) 0.0304(6) Uani 1 1 d . . . . .
N1 N 0.500000 -0.0001(4) 0.750000 0.061(2) Uani 1 2 d S T P . .
C1 C 0.4642(2) 0.1777(3) 0.6650(2) 0.0189(6) Uani 1 1 d . . . . .
C2 C 0.4797(2) 0.2806(3) 0.7003(2) 0.0203(7) Uani 1 1 d . . . . .
C3 C 0.4090(2) 0.1563(3) 0.5641(2) 0.0263(8) Uani 1 1 d . . . . .
H3A H 0.384498 0.090918 0.563062 0.032 Uiso 1 1 calc R U . . .
H3B H 0.368583 0.207908 0.545164 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4388(3) 0.1531(5) 0.4906(3) 0.0444(13) Uani 1 1 d . . . . .
H4A H 0.397722 0.133933 0.430638 0.067 Uiso 1 1 calc R U . . .
H4B H 0.479966 0.103776 0.508295 0.067 Uiso 1 1 calc R U . . .
H4C H 0.458155 0.219429 0.484920 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4534(2) 0.3747(3) 0.6415(3) 0.0312(9) Uani 1 1 d . . . . .
H5A H 0.445734 0.428156 0.680208 0.037 Uiso 1 1 calc R U . . .
H5B H 0.403498 0.360975 0.589110 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5069(3) 0.4141(4) 0.6015(4) 0.0431(12) Uani 1 1 d . . . . .
H6A H 0.516388 0.361329 0.564562 0.065 Uiso 1 1 calc R U . . .
H6B H 0.555092 0.434127 0.652688 0.065 Uiso 1 1 calc R U . . .
H6C H 0.483815 0.472180 0.561581 0.065 Uiso 1 1 calc R U . . .
C7 C 0.4826(4) -0.0617(4) 0.6679(4) 0.0556(16) Uani 1 1 d . . . . .
H7A H 0.523395 -0.110645 0.680478 0.083 Uiso 1 1 calc R U . . .
H7B H 0.477962 -0.019089 0.615293 0.083 Uiso 1 1 calc R U . . .
H7C H 0.434516 -0.097151 0.652574 0.083 Uiso 1 1 calc R U . . .
C8 C 0.2286(2) 0.0858(4) 0.5794(3) 0.0396(10) Uani 1 1 d . . . . .
H8A H 0.240551 0.108175 0.527307 0.048 Uiso 1 1 calc R U . . .
H8B H 0.194283 0.135446 0.588199 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1930(3) -0.0164(5) 0.5602(5) 0.070(2) Uani 1 1 d . . . . .
H9A H 0.153173 -0.021404 0.583551 0.084 Uiso 1 1 calc R U . . .
H9B H 0.169901 -0.030612 0.492370 0.084 Uiso 1 1 calc R U . . .
C10 C 0.2558(3) -0.0873(4) 0.6105(4) 0.0458(12) Uani 1 1 d . . . . .
H10A H 0.284925 -0.103078 0.573663 0.055 Uiso 1 1 calc R U . . .
H10B H 0.236691 -0.150389 0.625849 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3030(4) -0.0291(4) 0.6970(3) 0.0479(13) Uani 1 1 d . . . . .
H11A H 0.282466 -0.035681 0.744362 0.058 Uiso 1 1 calc R U . . .
H11B H 0.356382 -0.052737 0.724273 0.058 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.1069(4) 0.750000 0.0198(10) Uani 1 2 d S T P A .
B2 B 0.2854(3) 0.3377(5) 0.6716(3) 0.0368(11) Uani 1 1 d . . . . .
B3 B 0.3584(3) 0.1524(5) 0.9000(3) 0.0389(12) Uani 1 1 d . . . . .
Gd1 Gd 0.3790(2) 0.2056(3) 0.7585(2) 0.0138(8) Uani 0.30(2) 1 d . . P A 1
Gd1A Gd 0.38227(13) 0.1958(3) 0.75796(11) 0.0314(4) Uani 0.70(2) 1 d . . P A 2
H3C H 0.300690 0.159144 0.831211 0.038 Uiso 1 1 d R U . . .
H3D H 0.393120 0.091124 0.879681 0.038 Uiso 1 1 d R U . . .
H3E H 0.356480 0.135754 0.973001 0.038 Uiso 1 1 d R U . . .
H3F H 0.387700 0.232674 0.907891 0.038 Uiso 1 1 d R U . . .
H2A H 0.252290 0.284694 0.702271 0.038 Uiso 1 1 d R U . . .
H2B H 0.305200 0.286914 0.624101 0.038 Uiso 1 1 d R U . . .
H2C H 0.251440 0.410634 0.632221 0.038 Uiso 1 1 d R U . . .
H2D H 0.340410 0.363284 0.738491 0.038 Uiso 1 1 d R U . . .
C17 C 0.6211(8) -0.335(3) 0.7853(16) 0.158(11) Uani 0.5 1 d D U P B -1
H17A H 0.640240 -0.403971 0.802123 0.237 Uiso 0.5 1 calc R U P B -1
H17B H 0.647984 -0.290539 0.838133 0.237 Uiso 0.5 1 calc R U P B -1
H17C H 0.629455 -0.313318 0.731222 0.237 Uiso 0.5 1 calc R U P B -1
C18 C 0.5364(5) -0.3332(6) 0.7610(8) 0.061(3) Uani 0.5 1 d DG . P B -1
C12 C 0.4834(7) -0.3237(7) 0.6687(7) 0.083(4) Uani 0.5 1 d DG . P B -1
H12 H 0.499932 -0.317368 0.620279 0.099 Uiso 0.5 1 calc R U P B -1
C13 C 0.4062(7) -0.3234(8) 0.6473(7) 0.097(5) Uani 0.5 1 d G . P B -1
H13 H 0.369973 -0.316875 0.584242 0.117 Uiso 0.5 1 calc R U P B -1
C14 C 0.3820(5) -0.3326(7) 0.7181(9) 0.088(5) Uani 0.5 1 d G . P B -1
H14 H 0.329259 -0.332366 0.703507 0.106 Uiso 0.5 1 calc R U P B -1
C15 C 0.4350(6) -0.3421(8) 0.8104(8) 0.074(3) Uani 0.5 1 d G . P B -1
H15 H 0.418504 -0.348350 0.858810 0.089 Uiso 0.5 1 calc R U P B -1
C16 C 0.5122(5) -0.3424(7) 0.8318(6) 0.055(3) Uani 0.5 1 d DG . P B -1
H16 H 0.548464 -0.348844 0.894849 0.066 Uiso 0.5 1 calc R U P B -1


_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
O1 C8 1.459(5) . ?
O1 C11 1.452(6) . ?
O1 Gd1 2.404(4) . ?
O1 Gd1A 2.334(4) . ?
N1 C7 1.449(6) 2_656 ?
N1 C7 1.449(6) . ?
N1 B1 1.426(8) . ?
C1 C2 1.464(5) . ?
C1 C3 1.526(5) . ?
C1 B1 1.546(5) . ?
C1 Gd1 2.667(5) . ?
C1 Gd1 2.785(5) 2_656 ?
C1 Gd1A 2.712(4) 2_656 ?
C1 Gd1A 2.592(4) . ?
C2 C2 1.428(7) 2_656 ?
C2 C5 1.516(5) . ?
C2 Gd1 2.680(5) . ?
C2 Gd1 2.727(5) 2_656 ?
C2 Gd1A 2.721(4) 2_656 ?
C2 Gd1A 2.672(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.500(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.519(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.499(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.481(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.500(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
B1 Gd1 2.744(5) . ?
B1 Gd1 2.744(5) 2_656 ?
B1 Gd1A 2.624(4) 2_656 ?
B1 Gd1A 2.624(4) . ?
B2 Gd1 2.486(7) . ?
B2 Gd1A 2.610(7) . ?
B2 H2A 1.1885 . ?
B2 H2B 1.1886 . ?
B2 H2C 1.1918 . ?
B2 H2D 1.1909 . ?
B3 Gd1 2.535(6) . ?
B3 Gd1A 2.543(5) . ?
B3 H3C 1.1896 . ?
B3 H3D 1.1875 . ?
B3 H3E 1.1895 . ?
B3 H3F 1.1937 . ?
Gd1 H3C 2.3439 . ?
Gd1 H3D 2.3728 . ?
Gd1 H3F 2.3229 . ?
Gd1 H2A 2.4711 . ?
Gd1 H2B 2.2723 . ?
Gd1 H2D 2.2090 . ?
Gd1A H3C 2.3736 . ?
Gd1A H3D 2.3122 . ?
Gd1A H3F 2.3775 . ?
Gd1A H2A 2.5829 . ?
Gd1A H2B 2.3483 . ?
Gd1A H2D 2.3520 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.521(9) . ?
C18 C12 1.3900 . ?
C18 C16 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 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
C8 O1 Gd1 126.7(3) . . ?
C8 O1 Gd1A 129.3(3) . . ?
C11 O1 C8 109.1(4) . . ?
C11 O1 Gd1 123.1(3) . . ?
C11 O1 Gd1A 120.9(3) . . ?
C7 N1 C7 110.9(6) 2_656 . ?
B1 N1 C7 124.6(3) . . ?
B1 N1 C7 124.6(3) . 2_656 ?
C2 C1 C3 121.0(3) . . ?
C2 C1 B1 107.3(3) . . ?
C2 C1 Gd1 74.6(2) . . ?
C2 C1 Gd1 72.4(2) . 2_656 ?
C2 C1 Gd1A 74.7(2) . 2_656 ?
C2 C1 Gd1A 76.9(2) . . ?
C3 C1 B1 130.8(3) . . ?
C3 C1 Gd1 106.2(2) . . ?
C3 C1 Gd1 129.4(2) . 2_656 ?
C3 C1 Gd1A 129.7(2) . 2_656 ?
C3 C1 Gd1A 106.3(2) . . ?
B1 C1 Gd1 72.33(16) . 2_656 ?
B1 C1 Gd1 76.16(16) . . ?
B1 C1 Gd1A 70.05(16) . 2_656 ?
B1 C1 Gd1A 73.91(15) . . ?
Gd1 C1 Gd1 124.09(14) . 2_656 ?
Gd1 C1 Gd1A 124.05(15) . 2_656 ?
Gd1A C1 Gd1A 123.96(13) . 2_656 ?
C1 C2 C5 125.5(3) . . ?
C1 C2 Gd1 73.6(2) . . ?
C1 C2 Gd1 76.8(2) . 2_656 ?
C1 C2 Gd1A 70.8(2) . . ?
C1 C2 Gd1A 74.1(2) . 2_656 ?
C2 C2 C1 110.37(18) 2_656 . ?
C2 C2 C5 124.1(2) 2_656 . ?
C2 C2 Gd1 72.8(3) 2_656 2_656 ?
C2 C2 Gd1 76.5(3) 2_656 . ?
C2 C2 Gd1A 76.5(2) 2_656 . ?
C2 C2 Gd1A 72.8(2) 2_656 2_656 ?
C5 C2 Gd1 114.4(2) . . ?
C5 C2 Gd1 119.6(2) . 2_656 ?
C5 C2 Gd1A 122.3(2) . 2_656 ?
C5 C2 Gd1A 117.1(2) . . ?
Gd1 C2 Gd1 125.93(19) . 2_656 ?
Gd1 C2 Gd1A 123.23(19) . 2_656 ?
Gd1A C2 Gd1A 120.5(2) . 2_656 ?
C1 C3 H3A 107.6 . . ?
C1 C3 H3B 107.6 . . ?
H3A C3 H3B 107.0 . . ?
C4 C3 C1 118.9(3) . . ?
C4 C3 H3A 107.6 . . ?
C4 C3 H3B 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 108.4 . . ?
C2 C5 H5B 108.4 . . ?
C2 C5 C6 115.4(3) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 H8A 110.8 . . ?
O1 C8 H8B 110.8 . . ?
O1 C8 C9 104.7(4) . . ?
H8A C8 H8B 108.9 . . ?
C9 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
C8 C9 H9A 110.6 . . ?
C8 C9 H9B 110.6 . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 C8 105.5(4) . . ?
C10 C9 H9A 110.6 . . ?
C10 C9 H9B 110.6 . . ?
C9 C10 H10A 111.4 . . ?
C9 C10 H10B 111.4 . . ?
C9 C10 C11 101.9(5) . . ?
H10A C10 H10B 109.3 . . ?
C11 C10 H10A 111.4 . . ?
C11 C10 H10B 111.4 . . ?
O1 C11 C10 104.3(4) . . ?
O1 C11 H11A 110.9 . . ?
O1 C11 H11B 110.9 . . ?
C10 C11 H11A 110.9 . . ?
C10 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
N1 B1 C1 127.7(2) . . ?
N1 B1 C1 127.7(2) . 2_656 ?
N1 B1 Gd1 118.66(13) . . ?
N1 B1 Gd1 118.66(13) . 2_656 ?
N1 B1 Gd1A 116.84(13) . . ?
N1 B1 Gd1A 116.84(13) . 2_656 ?
C1 B1 C1 104.7(4) . 2_656 ?
C1 B1 Gd1 75.2(2) 2_656 . ?
C1 B1 Gd1 75.2(2) . 2_656 ?
C1 B1 Gd1 70.68(19) . . ?
C1 B1 Gd1 70.69(19) 2_656 2_656 ?
C1 B1 Gd1A 76.33(19) . 2_656 ?
C1 B1 Gd1A 71.62(18) 2_656 2_656 ?
C1 B1 Gd1A 71.62(18) . . ?
C1 B1 Gd1A 76.33(19) 2_656 . ?
Gd1 B1 Gd1 122.7(3) 2_656 . ?
Gd1A B1 Gd1A 126.3(3) 2_656 . ?
Gd1 B2 H2A 75.4 . . ?
Gd1 B2 H2B 65.7 . . ?
Gd1 B2 H2C 168.7 . . ?
Gd1 B2 H2D 62.7 . . ?
Gd1A B2 H2A 75.5 . . ?
Gd1A B2 H2B 64.1 . . ?
Gd1A B2 H2C 169.2 . . ?
Gd1A B2 H2D 64.3 . . ?
H2A B2 H2B 107.0 . . ?
H2A B2 H2C 115.0 . . ?
H2A B2 H2D 104.2 . . ?
H2B B2 H2C 113.0 . . ?
H2B B2 H2D 108.4 . . ?
H2C B2 H2D 108.7 . . ?
Gd1 B3 H3C 67.1 . . ?
Gd1 B3 H3D 68.5 . . ?
Gd1 B3 H3E 171.3 . . ?
Gd1 B3 H3F 66.1 . . ?
Gd1A B3 H3C 68.2 . . ?
Gd1A B3 H3D 65.2 . . ?
Gd1A B3 H3E 171.7 . . ?
Gd1A B3 H3F 68.4 . . ?
H3C B3 H3D 103.1 . . ?
H3C B3 H3E 119.8 . . ?
H3C B3 H3F 104.5 . . ?
H3D B3 H3E 112.8 . . ?
H3D B3 H3F 110.1 . . ?
H3E B3 H3F 106.0 . . ?
O1 Gd1 C1 118.74(18) . 2_656 ?
O1 Gd1 C1 87.49(15) . . ?
O1 Gd1 C2 138.24(18) . 2_656 ?
O1 Gd1 C2 116.44(16) . . ?
O1 Gd1 B1 88.35(16) . . ?
O1 Gd1 B2 92.5(2) . . ?
O1 Gd1 B3 91.78(19) . . ?
O1 Gd1 H3C 73.5 . . ?
O1 Gd1 H3D 81.3 . . ?
O1 Gd1 H3F 119.0 . . ?
O1 Gd1 H2A 78.3 . . ?
O1 Gd1 H2B 77.5 . . ?
O1 Gd1 H2D 120.9 . . ?
C1 Gd1 C1 53.30(14) . 2_656 ?
C1 Gd1 C2 52.21(12) . 2_656 ?
C1 Gd1 C2 31.77(11) . . ?
C1 Gd1 B1 33.16(10) . . ?
C1 Gd1 H3C 156.5 . . ?
C1 Gd1 H3C 124.6 2_656 . ?
C1 Gd1 H3D 118.0 . . ?
C1 Gd1 H3D 80.3 2_656 . ?
C1 Gd1 H3F 89.0 2_656 . ?
C1 Gd1 H3F 142.0 . . ?
C1 Gd1 H2A 162.3 2_656 . ?
C1 Gd1 H2A 128.1 . . ?
C1 Gd1 H2B 127.7 2_656 . ?
C1 Gd1 H2B 81.0 . . ?
C1 Gd1 H2D 107.8 . . ?
C1 Gd1 H2D 115.6 2_656 . ?
C2 Gd1 C1 30.77(11) 2_656 2_656 ?
C2 Gd1 C1 51.46(12) . 2_656 ?
C2 Gd1 C2 30.62(14) . 2_656 ?
C2 Gd1 B1 52.59(14) 2_656 . ?
C2 Gd1 B1 53.07(14) . . ?
C2 Gd1 H3C 140.8 2_656 . ?
C2 Gd1 H3C 170.0 . . ?
C2 Gd1 H3D 131.7 . . ?
C2 Gd1 H3D 106.4 2_656 . ?
C2 Gd1 H3F 93.8 2_656 . ?
C2 Gd1 H3F 122.7 . . ?
C2 Gd1 H2A 132.6 2_656 . ?
C2 Gd1 H2A 118.5 . . ?
C2 Gd1 H2B 102.8 2_656 . ?
C2 Gd1 H2B 76.4 . . ?
C2 Gd1 H2D 86.1 2_656 . ?
C2 Gd1 H2D 81.3 . . ?
B1 Gd1 C1 32.46(10) . 2_656 ?
B1 Gd1 H3C 130.0 . . ?
B1 Gd1 H3D 85.5 . . ?
B1 Gd1 H3F 115.3 . . ?
B1 Gd1 H2A 158.4 . . ?
B1 Gd1 H2B 113.5 . . ?
B1 Gd1 H2D 134.0 . . ?
B2 Gd1 C1 105.82(18) . . ?
B2 Gd1 C1 138.1(2) . 2_656 ?
B2 Gd1 C2 90.86(18) . . ?
B2 Gd1 C2 107.4(2) . 2_656 ?
B2 Gd1 B1 138.93(18) . . ?
B2 Gd1 B3 109.5(2) . . ?
B2 Gd1 H3C 89.1 . . ?
B2 Gd1 H3D 135.2 . . ?
B2 Gd1 H3F 100.0 . . ?
B2 Gd1 H2A 27.7 . . ?
B2 Gd1 H2B 28.5 . . ?
B2 Gd1 H2D 28.6 . . ?
B3 Gd1 C1 97.52(18) . 2_656 ?
B3 Gd1 C1 144.6(2) . . ?
B3 Gd1 C2 114.20(19) . 2_656 ?
B3 Gd1 C2 144.8(2) . . ?
B3 Gd1 B1 111.5(2) . . ?
B3 Gd1 H3C 27.9 . . ?
B3 Gd1 H3D 27.8 . . ?
B3 Gd1 H3F 28.0 . . ?
B3 Gd1 H2A 86.1 . . ?
B3 Gd1 H2B 133.3 . . ?
B3 Gd1 H2D 102.8 . . ?
H3C Gd1 H3D 46.5 . . ?
H3C Gd1 H3F 47.6 . . ?
H3C Gd1 H2A 62.3 . . ?
H3C Gd1 H2B 107.5 . . ?
H3C Gd1 H2D 94.0 . . ?
H3D Gd1 H3F 49.1 . . ?
H3D Gd1 H2A 108.8 . . ?
H3D Gd1 H2B 150.8 . . ?
H3D Gd1 H2D 130.1 . . ?
H3F Gd1 H2A 86.1 . . ?
H3F Gd1 H2B 128.4 . . ?
H3F Gd1 H2D 82.6 . . ?
H2A Gd1 H2B 47.3 . . ?
H2A Gd1 H2D 46.9 . . ?
H2B Gd1 H2D 51.0 . . ?
O1 Gd1A C1 124.5(2) . 2_656 ?
O1 Gd1A C1 90.80(15) . . ?
O1 Gd1A C2 119.31(14) . . ?
O1 Gd1A C2 143.05(18) . 2_656 ?
O1 Gd1A B1 92.80(18) . . ?
O1 Gd1A B2 91.01(16) . . ?
O1 Gd1A B3 93.22(17) . . ?
O1 Gd1A H3C 74.3 . . ?
O1 Gd1A H3D 84.1 . . ?
O1 Gd1A H3F 119.7 . . ?
O1 Gd1A H2A 77.3 . . ?
O1 Gd1A H2B 77.5 . . ?
O1 Gd1A H2D 117.9 . . ?
C1 Gd1A C1 54.90(14) . 2_656 ?
C1 Gd1A C2 32.24(11) . . ?
C1 Gd1A C2 31.25(10) 2_656 2_656 ?
C1 Gd1A C2 53.02(11) . 2_656 ?
C1 Gd1A B1 34.47(10) . . ?
C1 Gd1A B2 104.47(15) . . ?
C1 Gd1A H3C 126.6 2_656 . ?
C1 Gd1A H3C 162.3 . . ?
C1 Gd1A H3D 123.6 . . ?
C1 Gd1A H3D 82.9 2_656 . ?
C1 Gd1A H3F 143.5 . . ?
C1 Gd1A H3F 89.6 2_656 . ?
C1 Gd1A H2A 126.5 . . ?
C1 Gd1A H2A 157.5 2_656 . ?
C1 Gd1A H2B 81.2 . . ?
C1 Gd1A H2B 127.7 2_656 . ?
C1 Gd1A H2D 105.9 . . ?
C1 Gd1A H2D 113.3 2_656 . ?
C2 Gd1A C1 52.32(11) . 2_656 ?
C2 Gd1A C2 30.70(14) . 2_656 ?
C2 Gd1A H3C 139.4 2_656 . ?
C2 Gd1A H3C 165.3 . . ?
C2 Gd1A H3D 108.4 2_656 . ?
C2 Gd1A H3D 135.2 . . ?
C2 Gd1A H3F 92.7 2_656 . ?
C2 Gd1A H3F 120.8 . . ?
C2 Gd1A H2A 127.7 2_656 . ?
C2 Gd1A H2A 114.8 . . ?
C2 Gd1A H2B 101.0 2_656 . ?
C2 Gd1A H2B 75.4 . . ?
C2 Gd1A H2D 83.5 2_656 . ?
C2 Gd1A H2D 79.0 . . ?
B1 Gd1A C1 33.62(10) . 2_656 ?
B1 Gd1A C2 53.90(14) . 2_656 ?
B1 Gd1A C2 54.46(14) . . ?
B1 Gd1A H3C 134.8 . . ?
B1 Gd1A H3D 89.6 . . ?
B1 Gd1A H3F 117.9 . . ?
B1 Gd1A H2A 159.4 . . ?
B1 Gd1A H2B 115.3 . . ?
B1 Gd1A H2D 133.0 . . ?
B2 Gd1A C1 135.32(18) . 2_656 ?
B2 Gd1A C2 104.07(19) . 2_656 ?
B2 Gd1A C2 88.39(16) . . ?
B2 Gd1A B1 138.76(15) . . ?
B2 Gd1A H3C 85.6 . . ?
B2 Gd1A H3D 131.7 . . ?
B2 Gd1A H3F 95.1 . . ?
B2 Gd1A H2A 26.5 . . ?
B2 Gd1A H2B 27.1 . . ?
B2 Gd1A H2D 27.1 . . ?
B3 Gd1A C1 99.18(15) . 2_656 ?
B3 Gd1A C1 149.7(2) . . ?
B3 Gd1A C2 114.14(15) . 2_656 ?
B3 Gd1A C2 144.71(16) . . ?
B3 Gd1A B1 115.28(19) . . ?
B3 Gd1A B2 105.5(2) . . ?
B3 Gd1A H3C 27.7 . . ?
B3 Gd1A H3D 27.8 . . ?
B3 Gd1A H3F 27.8 . . ?
B3 Gd1A H2A 83.6 . . ?
B3 Gd1A H2B 128.9 . . ?
B3 Gd1A H2D 98.6 . . ?
H3C Gd1A H3D 46.8 . . ?
H3C Gd1A H3F 46.7 . . ?
H3C Gd1A H2A 60.2 . . ?
H3C Gd1A H2B 104.1 . . ?
H3C Gd1A H2D 89.7 . . ?
H3D Gd1A H3F 49.2 . . ?
H3D Gd1A H2A 107.0 . . ?
H3D Gd1A H2B 149.4 . . ?
H3D Gd1A H2D 125.9 . . ?
H3F Gd1A H2A 82.5 . . ?
H3F Gd1A H2B 122.2 . . ?
H3F Gd1A H2D 78.5 . . ?
H2A Gd1A H2B 45.3 . . ?
H2A Gd1A H2D 44.4 . . ?
H2B Gd1A H2D 48.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C12 C18 C17 120.6(7) . . ?
C12 C18 C16 120.0 . . ?
C16 C18 C17 119.4(7) . . ?
C18 C12 H12 120.0 . . ?
C18 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C18 C16 H16 120.0 . . ?
C15 C16 C18 120.0 . . ?
C15 C16 H16 120.0 . . ?

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
O1 C8 C9 C10 -22.2(7) . . . . ?
C1 C2 C5 C6 -88.7(5) . . . . ?
C2 C1 C3 C4 89.1(5) . . . . ?
C2 C1 B1 N1 -179.51(16) . . . . ?
C2 C1 B1 C1 0.49(16) . . . 2_656 ?
C2 C1 B1 Gd1 -64.5(2) . . . 2_656 ?
C2 C1 B1 Gd1 68.7(2) . . . . ?
C2 C1 B1 Gd1A 70.3(2) . . . . ?
C2 C1 B1 Gd1A -66.0(2) . . . 2_656 ?
C2 C2 C5 C6 94.6(6) 2_656 . . . ?
C3 C1 C2 C2 168.3(4) . . . 2_656 ?
C3 C1 C2 C5 -8.8(5) . . . . ?
C3 C1 C2 Gd1 99.9(3) . . . . ?
C3 C1 C2 Gd1 -125.9(3) . . . 2_656 ?
C3 C1 C2 Gd1A 101.4(3) . . . . ?
C3 C1 C2 Gd1A -127.5(3) . . . 2_656 ?
C3 C1 B1 N1 12.2(4) . . . . ?
C3 C1 B1 C1 -167.8(4) . . . 2_656 ?
C3 C1 B1 Gd1 127.2(4) . . . 2_656 ?
C3 C1 B1 Gd1 -99.6(4) . . . . ?
C3 C1 B1 Gd1A -97.9(4) . . . . ?
C3 C1 B1 Gd1A 125.7(3) . . . 2_656 ?
C7 N1 B1 C1 -163.9(4) 2_656 . . . ?
C7 N1 B1 C1 -163.9(4) . . . 2_656 ?
C7 N1 B1 C1 16.1(4) 2_656 . . 2_656 ?
C7 N1 B1 C1 16.1(4) . . . . ?
C7 N1 B1 Gd1 -77.0(4) 2_656 . . . ?
C7 N1 B1 Gd1 103.0(4) 2_656 . . 2_656 ?
C7 N1 B1 Gd1 -77.0(4) . . . 2_656 ?
C7 N1 B1 Gd1 103.0(4) . . . . ?
C7 N1 B1 Gd1A 102.9(4) . . . . ?
C7 N1 B1 Gd1A -77.1(4) . . . 2_656 ?
C7 N1 B1 Gd1A -77.1(4) 2_656 . . . ?
C7 N1 B1 Gd1A 102.9(4) 2_656 . . 2_656 ?
C8 O1 C11 C10 23.9(5) . . . . ?
C8 C9 C10 C11 36.2(7) . . . . ?
C9 C10 C11 O1 -36.6(6) . . . . ?
C11 O1 C8 C9 -1.3(6) . . . . ?
B1 C1 C2 C2 -1.3(4) . . . 2_656 ?
B1 C1 C2 C5 -178.5(3) . . . . ?
B1 C1 C2 Gd1 64.42(19) . . . 2_656 ?
B1 C1 C2 Gd1 -69.78(19) . . . . ?
B1 C1 C2 Gd1A -68.27(18) . . . . ?
B1 C1 C2 Gd1A 62.89(18) . . . 2_656 ?
B1 C1 C3 C4 -104.0(5) . . . . ?
Gd1 O1 C8 C9 -169.5(4) . . . . ?
Gd1 O1 C11 C10 -167.4(3) . . . . ?
Gd1 C1 C2 C2 68.4(3) . . . 2_656 ?
Gd1 C1 C2 C2 -65.8(3) 2_656 . . 2_656 ?
Gd1 C1 C2 C5 -108.7(3) . . . . ?
Gd1 C1 C2 C5 117.1(3) 2_656 . . . ?
Gd1 C1 C2 Gd1 134.19(13) . . . 2_656 ?
Gd1 C1 C2 Gd1 -134.19(13) 2_656 . . . ?
Gd1 C1 C3 C4 170.6(4) . . . . ?
Gd1 C1 C3 C4 -3.0(6) 2_656 . . . ?
Gd1 C1 B1 N1 -115.01(12) 2_656 . . . ?
Gd1 C1 B1 N1 111.80(12) . . . . ?
Gd1 C1 B1 C1 64.99(13) 2_656 . . 2_656 ?
Gd1 C1 B1 C1 -68.19(12) . . . 2_656 ?
Gd1 C1 B1 Gd1 -133.19(17) . . . 2_656 ?
Gd1 C1 B1 Gd1 133.19(17) 2_656 . . . ?
Gd1 C2 C5 C6 6.0(5) 2_656 . . . ?
Gd1 C2 C5 C6 -175.5(3) . . . . ?
Gd1A O1 C8 C9 -171.6(4) . . . . ?
Gd1A O1 C11 C10 -164.9(3) . . . . ?
Gd1A C1 C2 C2 -64.2(3) 2_656 . . 2_656 ?
Gd1A C1 C2 C2 66.9(3) . . . 2_656 ?
Gd1A C1 C2 C5 118.6(3) 2_656 . . . ?
Gd1A C1 C2 C5 -110.2(3) . . . . ?
Gd1A C1 C2 Gd1A -131.16(13) 2_656 . . . ?
Gd1A C1 C2 Gd1A 131.16(13) . . . 2_656 ?
Gd1A C1 C3 C4 -6.5(6) 2_656 . . . ?
Gd1A C1 C3 C4 173.4(4) . . . . ?
Gd1A C1 B1 N1 -113.53(12) 2_656 . . . ?
Gd1A C1 B1 N1 110.15(12) . . . . ?
Gd1A C1 B1 C1 66.47(12) 2_656 . . 2_656 ?
Gd1A C1 B1 C1 -69.85(12) . . . 2_656 ?
Gd1A C1 B1 Gd1A -136.32(17) . . . 2_656 ?
Gd1A C1 B1 Gd1A 136.32(17) 2_656 . . . ?
Gd1A C2 C5 C6 -173.7(3) . . . . ?
Gd1A C2 C5 C6 4.3(5) 2_656 . . . ?
C17 C18 C12 C13 178.9(15) . . . . ?
C17 C18 C16 C15 -178.9(14) . . . . ?
C18 C12 C13 C14 0.0 . . . . ?
C12 C18 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C18 0.0 . . . . ?
C16 C18 C12 C13 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2503312'
loop_
_audit_author_name
_audit_author_address
'FU-SHENG GUO'
;uestc
China
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_audit_creation_date             2025-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H58 B5 N O2 Y2, C7 H8'
_chemical_formula_sum            'C29 H66 B5 N O2 Y2'
_chemical_formula_weight         692.69
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   19.2574(7)
_cell_length_b                   13.3690(5)
_cell_length_c                   15.8113(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.9950(10)
_cell_angle_gamma                90
_cell_volume                     3689.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.485
_cell_measurement_theta_min      2.666
_shelx_estimated_absorpt_T_max   0.451
_shelx_estimated_absorpt_T_min   0.291
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.5844.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47231
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.580
_diffrn_reflns_theta_min         1.919
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4638
_reflns_number_total             5640
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.377
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+5.4130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H,H,H,H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C18-C12
 1.55 with sigma of 0.01
 C13-C18 \\sim C18-C17
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C16) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.012
Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C12, C17, C13, C16, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C12(0.5) C17(0.5) H17(0.5)
 C16(0.5) H16(0.5) C15(0.5) H15(0.5) C14(0.5) H14(0.5) C13(0.5) H13(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B)
6.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C15(H15), C14(H14), C13(H13)
6.c Fitted hexagon refined as free rotating group:
 C12(C17,C16,C15,C14,C13)
6.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.38186(2) 0.19967(2) 0.25734(2) 0.02277(7) Uani 1 1 d . . . . .
O1 O 0.30024(8) 0.07620(11) 0.16587(10) 0.0280(3) Uani 1 1 d . . . . .
N1 N 0.500000 -0.0037(2) 0.250000 0.0385(7) Uani 1 2 d S T P . .
C1 C 0.53557(10) 0.17651(14) 0.33482(12) 0.0198(3) Uani 1 1 d . . . . .
C2 C 0.52017(10) 0.27918(14) 0.29985(12) 0.0200(3) Uani 1 1 d . . . . .
C3 C 0.59073(11) 0.15429(17) 0.43608(13) 0.0268(4) Uani 1 1 d . . . . .
H3A H 0.614236 0.088177 0.437131 0.032 Uiso 1 1 calc R U . . .
H3B H 0.632428 0.204403 0.455041 0.032 Uiso 1 1 calc R U . . .
C4 C 0.56048(13) 0.1532(2) 0.51001(15) 0.0419(6) Uani 1 1 d . . . . .
H4A H 0.520970 0.101450 0.494985 0.063 Uiso 1 1 calc R U . . .
H4B H 0.538330 0.218588 0.512132 0.063 Uiso 1 1 calc R U . . .
H4C H 0.602512 0.138690 0.570870 0.063 Uiso 1 1 calc R U . . .
C5 C 0.54683(12) 0.37283(16) 0.35892(16) 0.0302(4) Uani 1 1 d . . . . .
H5A H 0.596815 0.358455 0.411626 0.036 Uiso 1 1 calc R U . . .
H5B H 0.555441 0.425761 0.320607 0.036 Uiso 1 1 calc R U . . .
C6 C 0.49307(16) 0.41355(19) 0.3982(2) 0.0446(6) Uani 1 1 d . . . . .
H6A H 0.444298 0.432314 0.346834 0.067 Uiso 1 1 calc R U . . .
H6B H 0.516184 0.472508 0.436672 0.067 Uiso 1 1 calc R U . . .
H6C H 0.483978 0.362138 0.436572 0.067 Uiso 1 1 calc R U . . .
C7 C 0.48372(17) -0.06437(19) 0.16759(17) 0.0425(6) Uani 1 1 d . . . . .
H7A H 0.522689 -0.116747 0.182240 0.064 Uiso 1 1 calc R U . . .
H7B H 0.484383 -0.022024 0.117343 0.064 Uiso 1 1 calc R U . . .
H7C H 0.433087 -0.095247 0.147557 0.064 Uiso 1 1 calc R U . . .
C8 C 0.30477(16) -0.02758(19) 0.19782(17) 0.0420(6) Uani 1 1 d . . . . .
H8A H 0.284862 -0.033586 0.245984 0.050 Uiso 1 1 calc R U . . .
H8B H 0.358318 -0.051946 0.224094 0.050 Uiso 1 1 calc R U . . .
C9 C 0.25561(16) -0.0855(2) 0.11154(19) 0.0456(6) Uani 1 1 d . . . . .
H9A H 0.283889 -0.101700 0.073573 0.055 Uiso 1 1 calc R U . . .
H9B H 0.236268 -0.148092 0.127352 0.055 Uiso 1 1 calc R U . . .
C10 C 0.19234(18) -0.0135(2) 0.0626(2) 0.0616(9) Uani 1 1 d . . . . .
H10A H 0.153472 -0.016714 0.088111 0.074 Uiso 1 1 calc R U . . .
H10B H 0.167153 -0.028128 -0.005088 0.074 Uiso 1 1 calc R U . . .
C11 C 0.23018(13) 0.08816(19) 0.08008(16) 0.0374(5) Uani 1 1 d . . . . .
H11A H 0.242349 0.108059 0.027551 0.045 Uiso 1 1 calc R U . . .
H11B H 0.196420 0.139498 0.088163 0.045 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.1044(2) 0.250000 0.0199(5) Uani 1 2 d S T P . .
B2 B 0.35920(15) 0.1525(2) 0.39626(17) 0.0362(6) Uani 1 1 d . . . . .
B3 B 0.28716(15) 0.3363(2) 0.17315(18) 0.0335(5) Uani 1 1 d . . . . .
H2A H 0.3083(18) 0.161(2) 0.339(2) 0.050 Uiso 1 1 d . U . . .
H2B H 0.3934(18) 0.097(2) 0.377(2) 0.050 Uiso 1 1 d . U . . .
H2C H 0.3563(17) 0.131(2) 0.459(2) 0.050 Uiso 1 1 d . U . . .
H2D H 0.3882(18) 0.230(2) 0.402(2) 0.050 Uiso 1 1 d . U . . .
H3C H 0.3433(18) 0.361(2) 0.240(2) 0.050 Uiso 1 1 d . U . . .
H3D H 0.3065(19) 0.288(2) 0.128(2) 0.050 Uiso 1 1 d . U . . .
H3E H 0.2560(19) 0.284(2) 0.199(2) 0.050 Uiso 1 1 d . U . . .
H3F H 0.2520(17) 0.403(2) 0.134(2) 0.050 Uiso 1 1 d . U . . .
C18 C 0.6244(6) -0.3340(16) 0.2973(12) 0.183(9) Uani 0.5 1 d D U P A -1
H18A H 0.640359 -0.390642 0.270337 0.275 Uiso 0.5 1 calc R U P A -1
H18B H 0.648906 -0.338967 0.365545 0.275 Uiso 0.5 1 calc R U P A -1
H18C H 0.639658 -0.271309 0.277915 0.275 Uiso 0.5 1 calc R U P A -1
C12 C 0.5389(3) -0.3359(3) 0.2639(5) 0.0665(17) Uani 0.5 1 d DG . P A -1
C17 C 0.4895(4) -0.3263(4) 0.1700(4) 0.082(3) Uani 0.5 1 d DG . P A -1
H17 H 0.509667 -0.320368 0.124713 0.099 Uiso 0.5 1 calc R U P A -1
C16 C 0.4108(4) -0.3255(5) 0.1422(4) 0.098(2) Uani 0.5 1 d G U P A -1
H16 H 0.377036 -0.319026 0.078031 0.117 Uiso 0.5 1 calc R U P A -1
C15 C 0.3813(3) -0.3343(4) 0.2084(5) 0.085(2) Uani 0.5 1 d G U P A -1
H15 H 0.327468 -0.333738 0.189466 0.102 Uiso 0.5 1 calc R U P A -1
C14 C 0.4307(3) -0.3438(4) 0.3023(5) 0.078(2) Uani 0.5 1 d G . P A -1
H14 H 0.410532 -0.349792 0.347586 0.094 Uiso 0.5 1 calc R U P A -1
C13 C 0.5094(3) -0.3446(4) 0.3301(4) 0.069(2) Uani 0.5 1 d DG . P A -1
H13 H 0.543164 -0.351134 0.394270 0.082 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.3164(15) . ?
Y1 C1 2.5897(17) 2_655 ?
Y1 C1 2.7007(18) . ?
Y1 C2 2.6765(18) . ?
Y1 C2 2.6360(17) 2_655 ?
Y1 B1 2.6521(14) . ?
Y1 B2 2.494(2) . ?
Y1 B3 2.526(3) . ?
Y1 H2A 2.34(3) . ?
Y1 H2B 2.27(3) . ?
Y1 H2D 2.28(3) . ?
Y1 H3C 2.26(3) . ?
Y1 H3D 2.27(3) . ?
Y1 H3E 2.47(3) . ?
O1 C8 1.466(3) . ?
O1 C11 1.463(3) . ?
N1 C7 1.452(3) 2_655 ?
N1 C7 1.452(3) . ?
N1 B1 1.446(4) . ?
C1 C2 1.463(3) . ?
C1 C3 1.531(3) . ?
C1 B1 1.556(3) . ?
C2 C2 1.433(4) 2_655 ?
C2 C5 1.516(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.510(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.505(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.488(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.511(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
B2 H2A 1.02(3) . ?
B2 H2B 1.12(3) . ?
B2 H2C 1.05(3) . ?
B2 H2D 1.16(3) . ?
B3 H3C 1.20(3) . ?
B3 H3D 1.14(3) . ?
B3 H3E 1.10(3) . ?
B3 H3F 1.14(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C12 1.502(9) . ?
C12 C17 1.3900 . ?
C12 C13 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 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
O1 Y1 C1 88.83(5) . 2_655 ?
O1 Y1 C1 121.74(5) . . ?
O1 Y1 C2 117.93(5) . 2_655 ?
O1 Y1 C2 141.31(5) . . ?
O1 Y1 B1 89.94(6) . . ?
O1 Y1 B2 92.56(8) . . ?
O1 Y1 B3 92.17(8) . . ?
O1 Y1 H2A 77.1(8) . . ?
O1 Y1 H2B 83.8(8) . . ?
O1 Y1 H2D 119.3(8) . . ?
O1 Y1 H3C 120.2(8) . . ?
O1 Y1 H3D 78.5(8) . . ?
O1 Y1 H3E 78.1(7) . . ?
C1 Y1 C1 54.94(7) 2_655 . ?
C1 Y1 C2 53.57(6) 2_655 . ?
C1 Y1 C2 32.49(6) 2_655 2_655 ?
C1 Y1 B1 34.50(5) 2_655 . ?
C1 Y1 H2A 160.4(8) 2_655 . ?
C1 Y1 H2A 121.8(8) . . ?
C1 Y1 H2B 81.4(8) . . ?
C1 Y1 H2B 122.0(8) 2_655 . ?
C1 Y1 H2D 89.0(8) . . ?
C1 Y1 H2D 143.4(8) 2_655 . ?
C1 Y1 H3C 113.9(8) . . ?
C1 Y1 H3C 107.2(8) 2_655 . ?
C1 Y1 H3D 82.3(8) 2_655 . ?
C1 Y1 H3D 129.0(8) . . ?
C1 Y1 H3E 159.2(7) . . ?
C1 Y1 H3E 125.5(8) 2_655 . ?
C2 Y1 C1 52.82(5) 2_655 . ?
C2 Y1 C1 31.56(5) . . ?
C2 Y1 C2 31.29(8) 2_655 . ?
C2 Y1 B1 55.04(7) 2_655 . ?
C2 Y1 H2A 164.9(8) 2_655 . ?
C2 Y1 H2A 136.0(8) . . ?
C2 Y1 H2B 134.2(8) 2_655 . ?
C2 Y1 H2B 107.1(8) . . ?
C2 Y1 H2D 122.1(8) 2_655 . ?
C2 Y1 H2D 93.0(8) . . ?
C2 Y1 H3C 79.6(8) 2_655 . ?
C2 Y1 H3C 83.8(8) . . ?
C2 Y1 H3D 102.1(8) . . ?
C2 Y1 H3D 76.1(8) 2_655 . ?
C2 Y1 H3E 128.7(7) . . ?
C2 Y1 H3E 114.6(7) 2_655 . ?
B1 Y1 C1 33.77(5) . . ?
B1 Y1 C2 54.59(7) . . ?
B1 Y1 H2A 130.4(8) . . ?
B1 Y1 H2B 87.9(8) . . ?
B1 Y1 H2D 116.6(8) . . ?
B1 Y1 H3C 134.2(8) . . ?
B1 Y1 H3D 116.3(8) . . ?
B1 Y1 H3E 157.8(7) . . ?
B2 Y1 C1 147.43(8) . 2_655 ?
B2 Y1 C1 97.91(7) . . ?
B2 Y1 C2 145.17(7) . 2_655 ?
B2 Y1 C2 113.90(7) . . ?
B2 Y1 B1 112.93(7) . . ?
B2 Y1 B3 106.91(9) . . ?
B2 Y1 H2A 24.2(8) . . ?
B2 Y1 H2B 26.6(8) . . ?
B2 Y1 H2D 27.8(8) . . ?
B2 Y1 H3C 100.2(8) . . ?
B2 Y1 H3D 129.8(8) . . ?
B2 Y1 H3E 86.5(8) . . ?
B3 Y1 C1 136.94(8) . . ?
B3 Y1 C1 105.55(7) . 2_655 ?
B3 Y1 C2 105.39(8) . . ?
B3 Y1 C2 89.40(7) . 2_655 ?
B3 Y1 B1 139.96(7) . . ?
B3 Y1 H2A 88.8(8) . . ?
B3 Y1 H2B 132.1(8) . . ?
B3 Y1 H2D 96.9(8) . . ?
B3 Y1 H3C 28.3(8) . . ?
B3 Y1 H3D 26.8(8) . . ?
B3 Y1 H3E 25.3(7) . . ?
H2A Y1 H2B 43.7(11) . . ?
H2A Y1 H2D 43.4(11) . . ?
H2A Y1 H3C 91.9(11) . . ?
H2A Y1 H3D 107.7(12) . . ?
H2A Y1 H3E 65.4(11) . . ?
H2B Y1 H2D 47.6(11) . . ?
H2B Y1 H3C 126.0(11) . . ?
H2B Y1 H3D 149.6(11) . . ?
H2B Y1 H3E 109.0(11) . . ?
H2D Y1 H3C 79.9(11) . . ?
H2D Y1 H3D 123.7(11) . . ?
H2D Y1 H3E 85.6(11) . . ?
H3C Y1 H3D 49.1(10) . . ?
H3C Y1 H3E 45.4(10) . . ?
H3D Y1 H3E 43.3(11) . . ?
C8 O1 Y1 122.22(13) . . ?
C11 O1 Y1 128.15(13) . . ?
C11 O1 C8 108.68(17) . . ?
C7 N1 C7 112.1(3) . 2_655 ?
B1 N1 C7 123.93(14) . . ?
B1 N1 C7 123.93(14) . 2_655 ?
Y1 C1 Y1 123.16(7) 2_655 . ?
C2 C1 Y1 75.50(10) . 2_655 ?
C2 C1 Y1 73.30(10) . . ?
C2 C1 C3 121.18(17) . . ?
C2 C1 B1 108.08(16) . . ?
C3 C1 Y1 106.98(11) . 2_655 ?
C3 C1 Y1 129.79(12) . . ?
C3 C1 B1 129.78(17) . . ?
B1 C1 Y1 74.95(7) . 2_655 ?
B1 C1 Y1 71.40(8) . . ?
Y1 C2 Y1 122.29(7) 2_655 . ?
C1 C2 Y1 75.13(10) . . ?
C1 C2 Y1 72.01(10) . 2_655 ?
C1 C2 C5 125.48(17) . . ?
C2 C2 Y1 75.92(12) 2_655 2_655 ?
C2 C2 Y1 72.80(13) 2_655 . ?
C2 C2 C1 110.18(10) 2_655 . ?
C2 C2 C5 124.25(12) 2_655 . ?
C5 C2 Y1 116.06(12) . 2_655 ?
C5 C2 Y1 121.65(12) . . ?
C1 C3 H3A 107.5 . . ?
C1 C3 H3B 107.5 . . ?
H3A C3 H3B 107.0 . . ?
C4 C3 C1 119.17(17) . . ?
C4 C3 H3A 107.5 . . ?
C4 C3 H3B 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 108.3 . . ?
C2 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 C2 115.91(18) . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 H8A 110.8 . . ?
O1 C8 H8B 110.8 . . ?
O1 C8 C9 104.56(19) . . ?
H8A C8 H8B 108.9 . . ?
C9 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
C8 C9 H9A 111.4 . . ?
C8 C9 H9B 111.4 . . ?
H9A C9 H9B 109.3 . . ?
C10 C9 C8 101.6(2) . . ?
C10 C9 H9A 111.4 . . ?
C10 C9 H9B 111.4 . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
C9 C10 C11 105.1(2) . . ?
H10A C10 H10B 108.8 . . ?
C11 C10 H10A 110.7 . . ?
C11 C10 H10B 110.7 . . ?
O1 C11 C10 104.8(2) . . ?
O1 C11 H11A 110.8 . . ?
O1 C11 H11B 110.8 . . ?
C10 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
Y1 B1 Y1 122.62(11) . 2_655 ?
N1 B1 Y1 118.69(6) . 2_655 ?
N1 B1 Y1 118.69(6) . . ?
N1 B1 C1 128.27(11) . . ?
N1 B1 C1 128.27(11) . 2_655 ?
C1 B1 Y1 70.55(9) . 2_655 ?
C1 B1 Y1 70.55(9) 2_655 . ?
C1 B1 Y1 74.83(10) 2_655 2_655 ?
C1 B1 Y1 74.83(10) . . ?
C1 B1 C1 103.5(2) . 2_655 ?
Y1 B2 H2A 69.3(18) . . ?
Y1 B2 H2B 65.4(16) . . ?
Y1 B2 H2C 173.5(17) . . ?
Y1 B2 H2D 65.7(15) . . ?
H2A B2 H2B 107(2) . . ?
H2A B2 H2C 117(2) . . ?
H2A B2 H2D 103(2) . . ?
H2B B2 H2C 110(2) . . ?
H2B B2 H2D 107(2) . . ?
H2C B2 H2D 112(2) . . ?
Y1 B3 H3C 63.6(15) . . ?
Y1 B3 H3D 63.9(16) . . ?
Y1 B3 H3E 74.6(17) . . ?
Y1 B3 H3F 171.5(15) . . ?
H3C B3 H3D 108(2) . . ?
H3C B3 H3E 106(2) . . ?
H3C B3 H3F 112(2) . . ?
H3D B3 H3E 104(2) . . ?
H3D B3 H3F 113(2) . . ?
H3E B3 H3F 114(2) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
C17 C12 C18 121.8(6) . . ?
C17 C12 C13 120.0 . . ?
C13 C12 C18 118.1(6) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C8 C9 -167.50(16) . . . . ?
Y1 O1 C11 C10 -168.33(19) . . . . ?
Y1 C1 C2 Y1 131.87(5) 2_655 . . . ?
Y1 C1 C2 Y1 -131.87(5) . . . 2_655 ?
Y1 C1 C2 C2 66.93(17) 2_655 . . 2_655 ?
Y1 C1 C2 C2 -64.94(17) . . . 2_655 ?
Y1 C1 C2 C5 118.52(18) . . . . ?
Y1 C1 C2 C5 -109.61(17) 2_655 . . . ?
Y1 C1 C3 C4 -6.4(3) . . . . ?
Y1 C1 C3 C4 170.49(19) 2_655 . . . ?
Y1 C1 B1 Y1 -133.48(6) 2_655 . . . ?
Y1 C1 B1 Y1 133.48(6) . . . 2_655 ?
Y1 C1 B1 N1 111.71(5) 2_655 . . . ?
Y1 C1 B1 N1 -114.81(5) . . . . ?
Y1 C1 B1 C1 65.19(5) . . . 2_655 ?
Y1 C1 B1 C1 -68.29(5) 2_655 . . 2_655 ?
Y1 C2 C5 C6 -175.21(17) 2_655 . . . ?
Y1 C2 C5 C6 4.5(3) . . . . ?
O1 C8 C9 C10 -36.8(3) . . . . ?
C1 C2 C5 C6 -89.4(3) . . . . ?
C2 C1 C3 C4 87.5(3) . . . . ?
C2 C1 B1 Y1 -64.61(12) . . . . ?
C2 C1 B1 Y1 68.87(12) . . . 2_655 ?
C2 C1 B1 N1 -179.42(8) . . . . ?
C2 C1 B1 C1 0.58(8) . . . 2_655 ?
C2 C2 C5 C6 94.5(3) 2_655 . . . ?
C3 C1 C2 Y1 -126.83(16) . . . . ?
C3 C1 C2 Y1 101.31(16) . . . 2_655 ?
C3 C1 C2 C2 168.23(19) . . . 2_655 ?
C3 C1 C2 C5 -8.3(3) . . . . ?
C3 C1 B1 Y1 -99.77(18) . . . 2_655 ?
C3 C1 B1 Y1 126.75(18) . . . . ?
C3 C1 B1 N1 11.9(2) . . . . ?
C3 C1 B1 C1 -168.1(2) . . . 2_655 ?
C7 N1 B1 Y1 -76.06(14) 2_655 . . . ?
C7 N1 B1 Y1 -76.06(14) . . . 2_655 ?
C7 N1 B1 Y1 103.94(14) . . . . ?
C7 N1 B1 Y1 103.94(14) 2_655 . . 2_655 ?
C7 N1 B1 C1 -163.10(17) 2_655 . . 2_655 ?
C7 N1 B1 C1 -163.09(17) . . . . ?
C7 N1 B1 C1 16.90(17) . . . 2_655 ?
C7 N1 B1 C1 16.90(17) 2_655 . . . ?
C8 O1 C11 C10 0.6(3) . . . . ?
C8 C9 C10 C11 37.4(3) . . . . ?
C9 C10 C11 O1 -24.1(3) . . . . ?
C11 O1 C8 C9 22.8(3) . . . . ?
B1 C1 C2 Y1 63.37(9) . . . . ?
B1 C1 C2 Y1 -68.50(9) . . . 2_655 ?
B1 C1 C2 C2 -1.6(2) . . . 2_655 ?
B1 C1 C2 C5 -178.11(15) . . . . ?
B1 C1 C3 C4 -105.2(2) . . . . ?
C18 C12 C17 C16 -178.1(9) . . . . ?
C18 C12 C13 C14 178.2(9) . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dy2
_database_code_depnum_ccdc_archive 'CCDC 2503311'
loop_
_audit_author_name
_audit_author_address
'FU-SHENG GUO'
;uestc
China
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_audit_creation_date             2025-03-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H58 B5 Dy2 N O2, C7 H8'
_chemical_formula_sum            'C29 H66 B5 Dy2 N O2'
_chemical_formula_weight         839.87
_chemical_melting_point          ?
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   19.2623(11)
_cell_length_b                   13.3685(7)
_cell_length_c                   15.8109(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.965(2)
_cell_angle_gamma                90
_cell_volume                     3691.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.461
_cell_measurement_theta_min      2.815
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.622
_exptl_absorpt_coefficient_mu    4.041
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1144 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.7964.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47050
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.510
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5203
_reflns_number_total             5599
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         5599
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+19.7899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0626
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 C18-C12
 1.51 with sigma of 0.02
 C12-C18
 1.54 with sigma of 0.01
 C12-C16
 2.42 with sigma of 0.04
 C17-C18 \\sim C18-C13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.012
Uanis(C14) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(C15) \\sim Ueq: with sigma of 0.012 and sigma for terminal atoms of 0.024
4. Rigid body (RIGU) restrains
 C18, C12, C17, C16, C15, C14, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5)
 C16(0.5) H16(0.5) C17(0.5) H17(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5)
6.a Riding coordinates:
 C18(H3C,H3D,H3E,H3F), C18(H2A,H2B,H2C,H2D)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
6.d Fitted hexagon refined as free rotating group:
 C12(C13,C14,C15,C16,C17)
6.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.38170(2) 0.30029(2) 0.75728(2) 0.02161(4) Uani 1 1 d . . . . .
O1 O 0.29967(11) 0.42467(16) 0.66542(13) 0.0272(4) Uani 1 1 d . . . . .
N1 N 0.500000 0.5036(3) 0.750000 0.0397(9) Uani 1 2 d S T P . .
C1 C 0.46450(14) 0.32308(18) 0.66522(16) 0.0184(4) Uani 1 1 d . . . . .
C2 C 0.47977(14) 0.22044(18) 0.70014(16) 0.0187(4) Uani 1 1 d . . . . .
C3 C 0.40961(15) 0.3456(2) 0.56414(17) 0.0254(5) Uani 1 1 d . . . . .
H3A H 0.367624 0.295937 0.545253 0.030 Uiso 1 1 calc R U . . .
H3B H 0.386522 0.411971 0.563233 0.030 Uiso 1 1 calc R U . . .
C4 C 0.43933(18) 0.3462(3) 0.4901(2) 0.0420(8) Uani 1 1 d . . . . .
H4A H 0.397310 0.361518 0.429538 0.063 Uiso 1 1 calc R U . . .
H4B H 0.460679 0.280390 0.487441 0.063 Uiso 1 1 calc R U . . .
H4C H 0.479365 0.397185 0.505230 0.063 Uiso 1 1 calc R U . . .
C5 C 0.45329(16) 0.1265(2) 0.6412(2) 0.0282(5) Uani 1 1 d . . . . .
H5A H 0.403435 0.140734 0.588269 0.034 Uiso 1 1 calc R U . . .
H5B H 0.444608 0.073631 0.679469 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5078(2) 0.0859(3) 0.6023(3) 0.0426(8) Uani 1 1 d . . . . .
H6A H 0.517315 0.137515 0.564462 0.064 Uiso 1 1 calc R U . . .
H6B H 0.484794 0.027138 0.563392 0.064 Uiso 1 1 calc R U . . .
H6C H 0.556272 0.066782 0.653897 0.064 Uiso 1 1 calc R U . . .
C7 C 0.5164(2) 0.5642(3) 0.8322(2) 0.0422(8) Uani 1 1 d . . . . .
H7A H 0.565231 0.599042 0.849296 0.063 Uiso 1 1 calc R U . . .
H7B H 0.519576 0.521229 0.883902 0.063 Uiso 1 1 calc R U . . .
H7C H 0.475394 0.613455 0.818959 0.063 Uiso 1 1 calc R U . . .
C8 C 0.22986(17) 0.4130(3) 0.5795(2) 0.0364(7) Uani 1 1 d . . . . .
H8A H 0.195803 0.362030 0.587456 0.044 Uiso 1 1 calc R U . . .
H8B H 0.242195 0.392733 0.527199 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1925(2) 0.5147(3) 0.5617(4) 0.0597(12) Uani 1 1 d . . . . .
H9A H 0.167953 0.529489 0.493990 0.072 Uiso 1 1 calc R U . . .
H9B H 0.153123 0.518289 0.586433 0.072 Uiso 1 1 calc R U . . .
C10 C 0.2558(2) 0.5862(3) 0.6114(3) 0.0429(8) Uani 1 1 d . . . . .
H10A H 0.236460 0.648743 0.627256 0.051 Uiso 1 1 calc R U . . .
H10B H 0.284371 0.602511 0.573808 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3045(2) 0.5282(3) 0.6974(2) 0.0413(8) Uani 1 1 d . . . . .
H11A H 0.358130 0.552299 0.723808 0.050 Uiso 1 1 calc R U . . .
H11B H 0.284550 0.534426 0.745545 0.050 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.3950(3) 0.750000 0.0183(6) Uani 1 2 d S T P . .
B2 B 0.2864(2) 0.1638(3) 0.6724(2) 0.0324(7) Uani 1 1 d . . . . .
B3 B 0.3587(2) 0.3479(3) 0.8964(2) 0.0360(8) Uani 1 1 d . . . . .
C12 C 0.4598(4) 0.8352(4) 0.7342(6) 0.064(2) Uani 0.5 1 d DG . P A -1
C13 C 0.5084(5) 0.8251(6) 0.8283(6) 0.079(3) Uani 0.5 1 d DG . P A -1
H13 H 0.487746 0.818815 0.872962 0.094 Uiso 0.5 1 calc R U P A -1
C14 C 0.5873(5) 0.8241(7) 0.8570(5) 0.098(3) Uani 0.5 1 d G U P A -1
H14 H 0.620517 0.817150 0.921274 0.118 Uiso 0.5 1 calc R U P A -1
C15 C 0.6176(4) 0.8332(6) 0.7916(7) 0.089(3) Uani 0.5 1 d G U P A -1
H15 H 0.671459 0.832533 0.811202 0.107 Uiso 0.5 1 calc R U P A -1
C16 C 0.5689(5) 0.8433(6) 0.6975(6) 0.077(3) Uani 0.5 1 d DG . P A -1
H16 H 0.589632 0.849581 0.652816 0.093 Uiso 0.5 1 calc R U P A -1
C17 C 0.4901(4) 0.8443(6) 0.6688(5) 0.063(2) Uani 0.5 1 d DG . P A -1
H17 H 0.456861 0.851247 0.604501 0.076 Uiso 0.5 1 calc R U P A -1
C18 C 0.3744(6) 0.8383(18) 0.7002(12) 0.147(7) Uani 0.5 1 d D U P A -1
H18A H 0.351408 0.782633 0.657061 0.220 Uiso 0.5 1 calc R U P A -1
H18B H 0.354843 0.901789 0.667778 0.220 Uiso 0.5 1 calc R U P A -1
H18C H 0.361157 0.832693 0.753383 0.220 Uiso 0.5 1 calc R U P A -1
H3C H 0.355550 0.366240 0.968412 0.220 Uiso 1 1 d R U . . .
H3D H 0.390360 0.269980 0.904072 0.220 Uiso 1 1 d R U . . .
H3E H 0.298640 0.342740 0.830572 0.220 Uiso 1 1 d R U . . .
H3F H 0.396490 0.406400 0.876882 0.220 Uiso 1 1 d R U . . .
H2A H 0.343890 0.144220 0.740532 0.220 Uiso 1 1 d R U . . .
H2B H 0.254660 0.223190 0.701242 0.220 Uiso 1 1 d R U . . .
H2C H 0.306780 0.214430 0.625792 0.220 Uiso 1 1 d R U . . .
H2D H 0.248180 0.094810 0.634522 0.220 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.331(2) . ?
Dy1 C1 2.591(2) . ?
Dy1 C1 2.703(2) 2_656 ?
Dy1 C2 2.683(2) 2_656 ?
Dy1 C2 2.639(2) . ?
Dy1 B1 2.6517(19) . ?
Dy1 B2 2.534(4) . ?
Dy1 B3 2.502(3) . ?
Dy1 H3D 2.2916 . ?
Dy1 H3E 2.4062 . ?
Dy1 H3F 2.2835 . ?
Dy1 H2A 2.1888 . ?
Dy1 H2B 2.4506 . ?
Dy1 H2C 2.2781 . ?
O1 C8 1.461(3) . ?
O1 C11 1.464(4) . ?
N1 C7 1.449(4) . ?
N1 C7 1.449(4) 2_656 ?
N1 B1 1.452(5) . ?
C1 C2 1.462(3) . ?
C1 C3 1.529(3) . ?
C1 B1 1.554(3) . ?
C2 C2 1.434(5) 2_656 ?
C2 C5 1.518(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.504(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.523(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.509(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.486(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.501(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
B2 H2A 1.2032 . ?
B2 H2B 1.2037 . ?
B2 H2C 1.1826 . ?
B2 H2D 1.1744 . ?
B3 H3C 1.1915 . ?
B3 H3D 1.1874 . ?
B3 H3E 1.1869 . ?
B3 H3F 1.1940 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C12 C18 1.500(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 C1 88.98(7) . . ?
O1 Dy1 C1 121.81(7) . 2_656 ?
O1 Dy1 C2 141.36(7) . 2_656 ?
O1 Dy1 C2 118.04(7) . . ?
O1 Dy1 B1 90.07(8) . . ?
O1 Dy1 B2 91.99(10) . . ?
O1 Dy1 B3 92.35(10) . . ?
O1 Dy1 H3D 119.8 . . ?
O1 Dy1 H3E 73.6 . . ?
O1 Dy1 H3F 83.5 . . ?
O1 Dy1 H2A 120.1 . . ?
O1 Dy1 H2B 76.3 . . ?
O1 Dy1 H2C 77.8 . . ?
C1 Dy1 C1 54.88(9) . 2_656 ?
C1 Dy1 C2 32.44(7) . . ?
C1 Dy1 C2 53.48(7) . 2_656 ?
C1 Dy1 B1 34.46(7) . . ?
C1 Dy1 H3D 87.9 2_656 . ?
C1 Dy1 H3D 142.2 . . ?
C1 Dy1 H3E 159.2 . . ?
C1 Dy1 H3E 125.4 2_656 . ?
C1 Dy1 H3F 120.1 . . ?
C1 Dy1 H3F 79.9 2_656 . ?
C1 Dy1 H2A 114.0 2_656 . ?
C1 Dy1 H2A 107.2 . . ?
C1 Dy1 H2B 161.3 2_656 . ?
C1 Dy1 H2B 127.1 . . ?
C1 Dy1 H2C 81.4 . . ?
C1 Dy1 H2C 128.4 2_656 . ?
C2 Dy1 C1 31.50(7) 2_656 2_656 ?
C2 Dy1 C1 52.76(7) . 2_656 ?
C2 Dy1 C2 31.25(10) . 2_656 ?
C2 Dy1 B1 54.97(9) . . ?
C2 Dy1 H3D 121.2 . . ?
C2 Dy1 H3D 92.1 2_656 . ?
C2 Dy1 H3E 167.9 . . ?
C2 Dy1 H3E 140.0 2_656 . ?
C2 Dy1 H3F 132.7 . . ?
C2 Dy1 H3F 106.0 2_656 . ?
C2 Dy1 H2A 84.0 2_656 . ?
C2 Dy1 H2A 79.8 . . ?
C2 Dy1 H2B 117.1 . . ?
C2 Dy1 H2B 131.2 2_656 . ?
C2 Dy1 H2C 75.7 . . ?
C2 Dy1 H2C 102.0 2_656 . ?
B1 Dy1 C1 33.73(7) . 2_656 ?
B1 Dy1 C2 54.48(9) . 2_656 ?
B1 Dy1 H3D 115.6 . . ?
B1 Dy1 H3E 131.8 . . ?
B1 Dy1 H3F 86.0 . . ?
B1 Dy1 H2A 134.3 . . ?
B1 Dy1 H2B 158.5 . . ?
B1 Dy1 H2C 115.2 . . ?
B2 Dy1 C1 137.01(10) . 2_656 ?
B2 Dy1 C1 105.49(9) . . ?
B2 Dy1 C2 89.45(10) . . ?
B2 Dy1 C2 105.53(10) . 2_656 ?
B2 Dy1 B1 139.86(9) . . ?
B2 Dy1 H3D 97.8 . . ?
B2 Dy1 H3E 86.8 . . ?
B2 Dy1 H3F 134.1 . . ?
B2 Dy1 H2A 28.3 . . ?
B2 Dy1 H2B 27.9 . . ?
B2 Dy1 H2C 27.8 . . ?
B3 Dy1 C1 147.47(11) . . ?
B3 Dy1 C1 98.04(9) . 2_656 ?
B3 Dy1 C2 145.26(10) . . ?
B3 Dy1 C2 114.02(10) . 2_656 ?
B3 Dy1 B1 113.01(10) . . ?
B3 Dy1 B2 106.95(12) . . ?
B3 Dy1 H3D 28.2 . . ?
B3 Dy1 H3E 27.9 . . ?
B3 Dy1 H3F 28.4 . . ?
B3 Dy1 H2A 100.1 . . ?
B3 Dy1 H2B 84.5 . . ?
B3 Dy1 H2C 130.6 . . ?
H3D Dy1 H3E 48.2 . . ?
H3D Dy1 H3F 48.8 . . ?
H3D Dy1 H2A 80.3 . . ?
H3D Dy1 H2B 85.8 . . ?
H3D Dy1 H2C 125.6 . . ?
H3E Dy1 H3F 48.0 . . ?
H3E Dy1 H2A 91.6 . . ?
H3E Dy1 H2B 60.5 . . ?
H3E Dy1 H2C 105.3 . . ?
H3F Dy1 H2A 127.7 . . ?
H3F Dy1 H2B 108.5 . . ?
H3F Dy1 H2C 151.4 . . ?
H2A Dy1 H2B 47.5 . . ?
H2A Dy1 H2C 50.1 . . ?
H2B Dy1 H2C 46.1 . . ?
C8 O1 Dy1 128.23(18) . . ?
C8 O1 C11 108.8(2) . . ?
C11 O1 Dy1 122.12(18) . . ?
C7 N1 C7 112.0(4) . 2_656 ?
C7 N1 B1 124.02(19) 2_656 . ?
C7 N1 B1 124.02(19) . . ?
Dy1 C1 Dy1 123.28(9) . 2_656 ?
C2 C1 Dy1 73.48(13) . 2_656 ?
C2 C1 Dy1 75.58(13) . . ?
C2 C1 C3 121.3(2) . . ?
C2 C1 B1 108.1(2) . . ?
C3 C1 Dy1 107.00(15) . . ?
C3 C1 Dy1 129.66(16) . 2_656 ?
C3 C1 B1 129.7(2) . . ?
B1 C1 Dy1 74.90(10) . . ?
B1 C1 Dy1 71.32(10) . 2_656 ?
Dy1 C2 Dy1 122.21(9) . 2_656 ?
C1 C2 Dy1 75.02(13) . 2_656 ?
C1 C2 Dy1 71.97(13) . . ?
C1 C2 C5 125.6(2) . . ?
C2 C2 Dy1 72.70(17) 2_656 2_656 ?
C2 C2 Dy1 76.05(16) 2_656 . ?
C2 C2 C1 110.15(13) 2_656 . ?
C2 C2 C5 124.13(15) 2_656 . ?
C5 C2 Dy1 116.18(16) . . ?
C5 C2 Dy1 121.61(16) . 2_656 ?
C1 C3 H3A 107.5 . . ?
C1 C3 H3B 107.5 . . ?
H3A C3 H3B 107.0 . . ?
C4 C3 C1 119.5(2) . . ?
C4 C3 H3A 107.4 . . ?
C4 C3 H3B 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 108.4 . . ?
C2 C5 H5B 108.4 . . ?
C2 C5 C6 115.7(2) . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 H8A 110.8 . . ?
O1 C8 H8B 110.8 . . ?
O1 C8 C9 104.9(3) . . ?
H8A C8 H8B 108.8 . . ?
C9 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
C8 C9 H9A 110.7 . . ?
C8 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 C8 105.0(3) . . ?
C10 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
C9 C10 H10A 111.4 . . ?
C9 C10 H10B 111.4 . . ?
C9 C10 C11 102.0(3) . . ?
H10A C10 H10B 109.2 . . ?
C11 C10 H10A 111.4 . . ?
C11 C10 H10B 111.4 . . ?
O1 C11 C10 104.5(3) . . ?
O1 C11 H11A 110.9 . . ?
O1 C11 H11B 110.9 . . ?
C10 C11 H11A 110.9 . . ?
C10 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
Dy1 B1 Dy1 122.94(15) 2_656 . ?
N1 B1 Dy1 118.53(7) . . ?
N1 B1 Dy1 118.53(7) . 2_656 ?
N1 B1 C1 128.23(14) . 2_656 ?
N1 B1 C1 128.23(14) . . ?
C1 B1 Dy1 74.95(13) 2_656 . ?
C1 B1 Dy1 74.95(13) . 2_656 ?
C1 B1 Dy1 70.64(12) . . ?
C1 B1 Dy1 70.64(12) 2_656 2_656 ?
C1 B1 C1 103.5(3) 2_656 . ?
Dy1 B2 H2A 59.7 . . ?
Dy1 B2 H2B 72.2 . . ?
Dy1 B2 H2C 64.0 . . ?
Dy1 B2 H2D 173.6 . . ?
H2A B2 H2B 103.1 . . ?
H2A B2 H2C 105.1 . . ?
H2A B2 H2D 115.3 . . ?
H2B B2 H2C 102.3 . . ?
H2B B2 H2D 113.7 . . ?
H2C B2 H2D 115.7 . . ?
Dy1 B3 H3C 172.7 . . ?
Dy1 B3 H3D 66.0 . . ?
Dy1 B3 H3E 71.6 . . ?
Dy1 B3 H3F 65.6 . . ?
H3C B3 H3D 108.3 . . ?
H3C B3 H3E 115.2 . . ?
H3C B3 H3F 113.2 . . ?
H3D B3 H3E 107.9 . . ?
H3D B3 H3F 105.0 . . ?
H3E B3 H3F 106.7 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C18 121.9(7) . . ?
C17 C12 C18 118.1(7) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Dy1 O1 C8 C9 168.9(3) . . . . ?
Dy1 O1 C11 C10 167.2(2) . . . . ?
Dy1 C1 C2 Dy1 -131.86(7) . . . 2_656 ?
Dy1 C1 C2 Dy1 131.86(7) 2_656 . . . ?
Dy1 C1 C2 C2 -67.1(2) . . . 2_656 ?
Dy1 C1 C2 C2 64.8(2) 2_656 . . 2_656 ?
Dy1 C1 C2 C5 -118.4(2) 2_656 . . . ?
Dy1 C1 C2 C5 109.7(2) . . . . ?
Dy1 C1 C3 C4 7.1(4) 2_656 . . . ?
Dy1 C1 C3 C4 -170.2(3) . . . . ?
Dy1 C1 B1 Dy1 133.73(8) . . . 2_656 ?
Dy1 C1 B1 Dy1 -133.73(8) 2_656 . . . ?
Dy1 C1 B1 N1 -111.57(7) . . . . ?
Dy1 C1 B1 N1 114.70(7) 2_656 . . . ?
Dy1 C1 B1 C1 -65.30(7) 2_656 . . 2_656 ?
Dy1 C1 B1 C1 68.43(7) . . . 2_656 ?
Dy1 C2 C5 C6 175.4(2) . . . . ?
Dy1 C2 C5 C6 -4.4(4) 2_656 . . . ?
O1 C8 C9 C10 23.6(5) . . . . ?
C1 C2 C5 C6 89.5(4) . . . . ?
C2 C1 C3 C4 -87.0(3) . . . . ?
C2 C1 B1 Dy1 64.79(16) . . . 2_656 ?
C2 C1 B1 Dy1 -68.94(15) . . . . ?
C2 C1 B1 N1 179.48(11) . . . . ?
C2 C1 B1 C1 -0.52(11) . . . 2_656 ?
C2 C2 C5 C6 -94.1(4) 2_656 . . . ?
C3 C1 C2 Dy1 126.8(2) . . . 2_656 ?
C3 C1 C2 Dy1 -101.4(2) . . . . ?
C3 C1 C2 C2 -168.4(2) . . . 2_656 ?
C3 C1 C2 C5 8.4(4) . . . . ?
C3 C1 B1 Dy1 99.8(2) . . . . ?
C3 C1 B1 Dy1 -126.5(2) . . . 2_656 ?
C3 C1 B1 N1 -11.8(3) . . . . ?
C3 C1 B1 C1 168.2(3) . . . 2_656 ?
C7 N1 B1 Dy1 76.2(2) 2_656 . . 2_656 ?
C7 N1 B1 Dy1 76.2(2) . . . . ?
C7 N1 B1 Dy1 -103.8(2) . . . 2_656 ?
C7 N1 B1 Dy1 -103.8(2) 2_656 . . . ?
C7 N1 B1 C1 -16.7(2) 2_656 . . . ?
C7 N1 B1 C1 -16.7(2) . . . 2_656 ?
C7 N1 B1 C1 163.3(2) . . . . ?
C7 N1 B1 C1 163.3(2) 2_656 . . 2_656 ?
C8 O1 C11 C10 -22.7(4) . . . . ?
C8 C9 C10 C11 -36.9(4) . . . . ?
C9 C10 C11 O1 36.5(4) . . . . ?
C11 O1 C8 C9 -0.4(4) . . . . ?
B1 C1 C2 Dy1 -63.38(12) . . . 2_656 ?
B1 C1 C2 Dy1 68.48(12) . . . . ?
B1 C1 C2 C2 1.4(3) . . . 2_656 ?
B1 C1 C2 C5 178.2(2) . . . . ?
B1 C1 C3 C4 105.6(3) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C18 C12 C13 C14 -179.0(10) . . . . ?
C18 C12 C17 C16 179.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
