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

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

data_mo_211201b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2393170'
loop_
_audit_author_name
_audit_author_address
OHF-Sc-Er
;Shanghai university
China
;
_audit_update_record             
;
2024-10-23 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H43 N2 Sc'
_chemical_formula_weight         500.64

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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   35.035(3)
_cell_length_b                   10.1418(8)
_cell_length_c                   16.1052(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.426(3)
_cell_angle_gamma                90
_cell_volume                     5429.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8456
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.90

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.294
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88652
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.381
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5551
_reflns_number_gt                4471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+8.0778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5551
_refine_ls_number_parameters     374
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.38010(2) 0.26216(3) 0.45032(2) 0.01911(10) Uani 1 1 d . . . . .
N1 N 0.32656(5) 0.40492(15) 0.46888(10) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.38003(5) 0.02000(16) 0.45755(11) 0.0318(4) Uani 1 1 d . . . . .
C1 C 0.41207(5) 0.45694(18) 0.40389(13) 0.0258(4) Uani 1 1 d . . . . .
C2 C 0.41355(5) 0.35535(18) 0.34503(11) 0.0223(4) Uani 1 1 d . . . . .
C3 C 0.39646(6) 0.3574(2) 0.24690(12) 0.0295(4) Uani 1 1 d . . . . .
H3A H 0.367139 0.373903 0.229638 0.035 Uiso 1 1 calc R U . . .
H3B H 0.408886 0.430356 0.223690 0.035 Uiso 1 1 calc R U . . .
C4 C 0.40389(8) 0.2295(3) 0.20752(15) 0.0491(6) Uani 1 1 d . . . . .
H4A H 0.384378 0.162834 0.214002 0.059 Uiso 1 1 calc R U . . .
H4B H 0.399300 0.242401 0.144174 0.059 Uiso 1 1 calc R U . . .
C5 C 0.44568(8) 0.1787(3) 0.24941(16) 0.0520(7) Uani 1 1 d . . . . .
H5A H 0.465147 0.245599 0.243088 0.062 Uiso 1 1 calc R U . . .
H5B H 0.449504 0.098136 0.218215 0.062 Uiso 1 1 calc R U . . .
C6 C 0.45471(7) 0.1464(2) 0.34683(14) 0.0364(5) Uani 1 1 d . . . . .
H6A H 0.441181 0.063014 0.353151 0.044 Uiso 1 1 calc R U . . .
H6B H 0.484043 0.134471 0.374584 0.044 Uiso 1 1 calc R U . . .
C7 C 0.44003(5) 0.25658(18) 0.39176(12) 0.0243(4) Uani 1 1 d . . . . .
C8 C 0.45498(5) 0.2966(2) 0.48066(12) 0.0277(4) Uani 1 1 d D . . . .
C9 C 0.4912(4) 0.2494(14) 0.5553(7) 0.035(2) Uani 0.62(3) 1 d . U P A 1
H9A H 0.515736 0.257204 0.537741 0.041 Uiso 0.62(3) 1 calc R U P A 1
H9B H 0.487591 0.155236 0.567292 0.041 Uiso 0.62(3) 1 calc R U P A 1
C10 C 0.4966(3) 0.3300(17) 0.6391(7) 0.041(2) Uani 0.62(3) 1 d . U P A 1
H10A H 0.476406 0.301111 0.666460 0.049 Uiso 0.62(3) 1 calc R U P A 1
H10B H 0.523626 0.311927 0.680943 0.049 Uiso 0.62(3) 1 calc R U P A 1
C11 C 0.4922(3) 0.4772(17) 0.6220(8) 0.042(2) Uani 0.62(3) 1 d . U P A 1
H11A H 0.510472 0.505425 0.589345 0.051 Uiso 0.62(3) 1 calc R U P A 1
H11B H 0.499952 0.525171 0.678452 0.051 Uiso 0.62(3) 1 calc R U P A 1
C12 C 0.4482(4) 0.5115(14) 0.5685(8) 0.0343(19) Uani 0.62(3) 1 d . U P A 1
H12A H 0.430004 0.495160 0.603492 0.041 Uiso 0.62(3) 1 calc R U P A 1
H12B H 0.445951 0.605217 0.550375 0.041 Uiso 0.62(3) 1 calc R U P A 1
C9' C 0.4864(6) 0.217(2) 0.5482(12) 0.033(3) Uani 0.38(3) 1 d D U P A 2
H9'1 H 0.475696 0.127705 0.552021 0.039 Uiso 0.38(3) 1 calc R U P A 2
H9'2 H 0.510528 0.207502 0.529205 0.039 Uiso 0.38(3) 1 calc R U P A 2
C10' C 0.4983(6) 0.281(2) 0.6371(12) 0.037(3) Uani 0.38(3) 1 d D U P A 2
H10C H 0.525929 0.252843 0.671071 0.044 Uiso 0.38(3) 1 calc R U P A 2
H10D H 0.479920 0.250603 0.669010 0.044 Uiso 0.38(3) 1 calc R U P A 2
C11' C 0.4967(5) 0.430(2) 0.6300(11) 0.033(3) Uani 0.38(3) 1 d D U P A 2
H11C H 0.516963 0.459731 0.602950 0.039 Uiso 0.38(3) 1 calc R U P A 2
H11D H 0.503961 0.468047 0.689494 0.039 Uiso 0.38(3) 1 calc R U P A 2
C12' C 0.4557(6) 0.481(2) 0.5762(13) 0.034(3) Uani 0.38(3) 1 d D U P A 2
H12C H 0.436837 0.467343 0.610058 0.041 Uiso 0.38(3) 1 calc R U P A 2
H12D H 0.457829 0.577293 0.568407 0.041 Uiso 0.38(3) 1 calc R U P A 2
C13 C 0.43781(5) 0.4202(2) 0.48810(12) 0.0288(4) Uani 1 1 d D . . . .
C14 C 0.39430(7) 0.59122(19) 0.37600(16) 0.0392(5) Uani 1 1 d . . . . .
H14A H 0.413385 0.644561 0.357146 0.059 Uiso 1 1 calc R U . . .
H14B H 0.388740 0.634584 0.425333 0.059 Uiso 1 1 calc R U . . .
H14C H 0.369195 0.581919 0.327355 0.059 Uiso 1 1 calc R U . . .
C15 C 0.32406(5) 0.23925(18) 0.33022(12) 0.0240(4) Uani 1 1 d D . . . .
H15A H 0.3073(6) 0.182(2) 0.3557(14) 0.033(6) Uiso 1 1 d D . . . .
H15B H 0.3245(6) 0.199(2) 0.2762(13) 0.029(5) Uiso 1 1 d D . . . .
C16 C 0.30717(5) 0.37389(18) 0.31154(12) 0.0251(4) Uani 1 1 d . . . . .
C17 C 0.30868(5) 0.45959(18) 0.38098(13) 0.0251(4) Uani 1 1 d . . . . .
C18 C 0.29418(6) 0.5877(2) 0.36610(16) 0.0364(5) Uani 1 1 d . . . . .
H18 H 0.294694 0.642698 0.414173 0.044 Uiso 1 1 calc R U . . .
C19 C 0.27893(6) 0.6357(2) 0.28139(18) 0.0455(6) Uani 1 1 d . . . . .
H19 H 0.269426 0.723854 0.271219 0.055 Uiso 1 1 calc R U . . .
C20 C 0.27770(7) 0.5544(3) 0.21224(17) 0.0454(6) Uani 1 1 d . . . . .
H20 H 0.267446 0.586872 0.154077 0.054 Uiso 1 1 calc R U . . .
C21 C 0.29128(6) 0.4257(2) 0.22663(14) 0.0349(5) Uani 1 1 d . . . . .
H21 H 0.289812 0.370913 0.177868 0.042 Uiso 1 1 calc R U . . .
C22 C 0.29496(6) 0.3299(2) 0.49279(14) 0.0342(5) Uani 1 1 d . . . . .
H22A H 0.272448 0.388710 0.490428 0.051 Uiso 1 1 calc R U . . .
H22B H 0.306302 0.294602 0.552178 0.051 Uiso 1 1 calc R U . . .
H22C H 0.285354 0.257003 0.451495 0.051 Uiso 1 1 calc R U . . .
C23 C 0.34245(7) 0.5057(2) 0.53725(15) 0.0418(5) Uani 1 1 d . . . . .
H23A H 0.360913 0.564079 0.519956 0.063 Uiso 1 1 calc R U . . .
H23B H 0.356869 0.462385 0.592694 0.063 Uiso 1 1 calc R U . . .
H23C H 0.320112 0.557584 0.544498 0.063 Uiso 1 1 calc R U . . .
C24 C 0.39249(6) 0.2002(2) 0.59462(13) 0.0316(4) Uani 1 1 d D . . . .
H24A H 0.3920(7) 0.259(2) 0.6424(15) 0.040(6) Uiso 1 1 d D . . . .
H24B H 0.4201(7) 0.165(2) 0.6063(16) 0.052(7) Uiso 1 1 d D . . . .
C25 C 0.36209(6) 0.0959(2) 0.58396(13) 0.0311(4) Uani 1 1 d . . . . .
C26 C 0.35386(6) 0.00855(19) 0.51248(14) 0.0329(5) Uani 1 1 d . . . . .
C27 C 0.32250(7) -0.0812(2) 0.49552(18) 0.0474(6) Uani 1 1 d . . . . .
H27 H 0.317413 -0.139154 0.446866 0.057 Uiso 1 1 calc R U . . .
C28 C 0.29850(7) -0.0867(3) 0.54950(19) 0.0540(7) Uani 1 1 d . . . . .
H28 H 0.276988 -0.148212 0.537732 0.065 Uiso 1 1 calc R U . . .
C29 C 0.30588(7) -0.0032(3) 0.61988(18) 0.0484(6) Uani 1 1 d . . . . .
H29 H 0.289514 -0.007178 0.656914 0.058 Uiso 1 1 calc R U . . .
C30 C 0.33697(6) 0.0864(2) 0.63695(14) 0.0388(5) Uani 1 1 d . . . . .
H30 H 0.341623 0.143486 0.685926 0.047 Uiso 1 1 calc R U . . .
C31 C 0.36314(8) -0.0419(2) 0.37037(15) 0.0445(6) Uani 1 1 d . . . . .
H31A H 0.363000 -0.137912 0.376919 0.067 Uiso 1 1 calc R U . . .
H31B H 0.379668 -0.018106 0.333618 0.067 Uiso 1 1 calc R U . . .
H31C H 0.335558 -0.010530 0.342830 0.067 Uiso 1 1 calc R U . . .
C32 C 0.41889(7) -0.0471(2) 0.50236(16) 0.0424(5) Uani 1 1 d . . . . .
H32A H 0.430122 -0.012525 0.561944 0.064 Uiso 1 1 calc R U . . .
H32B H 0.437808 -0.030910 0.469821 0.064 Uiso 1 1 calc R U . . .
H32C H 0.414322 -0.142197 0.504791 0.064 Uiso 1 1 calc 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
Sc1 C15 2.2913(18) . ?
Sc1 C24 2.312(2) . ?
Sc1 N2 2.4587(16) . ?
Sc1 N1 2.4616(15) . ?
Sc1 C1 2.4990(18) . ?
Sc1 C13 2.4997(18) . ?
Sc1 C2 2.5294(17) . ?
Sc1 C8 2.5360(18) . ?
Sc1 C7 2.5597(18) . ?
N1 C17 1.464(2) . ?
N1 C23 1.477(2) . ?
N1 C22 1.491(2) . ?
N2 C26 1.466(3) . ?
N2 C31 1.480(3) . ?
N2 C32 1.489(3) . ?
C1 C2 1.412(3) . ?
C1 C13 1.421(3) . ?
C1 C14 1.506(3) . ?
C2 C7 1.410(2) . ?
C2 C3 1.503(2) . ?
C3 C4 1.502(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.496(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.535(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.508(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.419(3) . ?
C8 C13 1.412(3) . ?
C8 C9' 1.513(19) . ?
C8 C9 1.523(11) . ?
C9 C10 1.536(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.517(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.549(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.540(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C9' C10' 1.505(17) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10' C11' 1.517(11) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' C12' 1.517(15) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13 1.491(19) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.481(3) . ?
C15 H15A 1.00(2) . ?
C15 H15B 0.97(2) . ?
C16 C17 1.404(3) . ?
C16 C21 1.405(3) . ?
C17 C18 1.388(3) . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.472(3) . ?
C24 H24A 0.98(2) . ?
C24 H24B 0.99(2) . ?
C25 C26 1.409(3) . ?
C25 C30 1.409(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C15 Sc1 C24 131.25(7) . . ?
C15 Sc1 N2 85.72(6) . . ?
C24 Sc1 N2 71.55(7) . . ?
C15 Sc1 N1 71.30(6) . . ?
C24 Sc1 N1 86.90(7) . . ?
N2 Sc1 N1 124.72(6) . . ?
C15 Sc1 C1 99.97(7) . . ?
C24 Sc1 C1 123.79(7) . . ?
N2 Sc1 C1 144.20(6) . . ?
N1 Sc1 C1 90.13(6) . . ?
C15 Sc1 C13 132.99(7) . . ?
C24 Sc1 C13 92.83(7) . . ?
N2 Sc1 C13 129.92(7) . . ?
N1 Sc1 C13 100.49(6) . . ?
C1 Sc1 C13 33.02(6) . . ?
C15 Sc1 C2 85.81(6) . . ?
C24 Sc1 C2 142.74(7) . . ?
N2 Sc1 C2 114.37(6) . . ?
N1 Sc1 C2 113.20(6) . . ?
C1 Sc1 C2 32.61(6) . . ?
C13 Sc1 C2 54.07(6) . . ?
C15 Sc1 C8 137.30(6) . . ?
C24 Sc1 C8 89.41(7) . . ?
N2 Sc1 C8 98.32(6) . . ?
N1 Sc1 C8 132.63(6) . . ?
C1 Sc1 C8 54.19(6) . . ?
C13 Sc1 C8 32.56(7) . . ?
C2 Sc1 C8 53.68(6) . . ?
C15 Sc1 C7 105.70(6) . . ?
C24 Sc1 C7 116.69(7) . . ?
N2 Sc1 C7 90.49(6) . . ?
N1 Sc1 C7 143.42(6) . . ?
C1 Sc1 C7 53.84(6) . . ?
C13 Sc1 C7 53.80(6) . . ?
C2 Sc1 C7 32.17(6) . . ?
C8 Sc1 C7 32.34(6) . . ?
C17 N1 C23 113.84(16) . . ?
C17 N1 C22 108.52(14) . . ?
C23 N1 C22 107.25(16) . . ?
C17 N1 Sc1 102.41(10) . . ?
C23 N1 Sc1 112.06(12) . . ?
C22 N1 Sc1 112.81(12) . . ?
C26 N2 C31 113.59(18) . . ?
C26 N2 C32 108.77(16) . . ?
C31 N2 C32 107.23(17) . . ?
C26 N2 Sc1 96.77(11) . . ?
C31 N2 Sc1 112.62(12) . . ?
C32 N2 Sc1 117.73(13) . . ?
C2 C1 C13 107.61(16) . . ?
C2 C1 C14 123.99(18) . . ?
C13 C1 C14 126.86(18) . . ?
C2 C1 Sc1 74.88(10) . . ?
C13 C1 Sc1 73.51(11) . . ?
C14 C1 Sc1 128.47(13) . . ?
C7 C2 C1 108.51(16) . . ?
C7 C2 C3 123.16(17) . . ?
C1 C2 C3 127.53(17) . . ?
C7 C2 Sc1 75.10(10) . . ?
C1 C2 Sc1 72.51(10) . . ?
C3 C2 Sc1 126.52(12) . . ?
C4 C3 C2 111.57(17) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 112.5(2) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 112.99(19) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 109.94(17) . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C2 C7 C8 107.83(16) . . ?
C2 C7 C6 122.49(17) . . ?
C8 C7 C6 128.52(17) . . ?
C2 C7 Sc1 72.73(10) . . ?
C8 C7 Sc1 72.91(10) . . ?
C6 C7 Sc1 129.59(13) . . ?
C13 C8 C7 107.93(16) . . ?
C13 C8 C9' 130.2(8) . . ?
C7 C8 C9' 121.7(8) . . ?
C13 C8 C9 118.9(6) . . ?
C7 C8 C9 131.0(5) . . ?
C13 C8 Sc1 72.30(10) . . ?
C7 C8 Sc1 74.75(10) . . ?
C9' C8 Sc1 122.6(8) . . ?
C9 C8 Sc1 131.4(5) . . ?
C8 C9 C10 111.5(9) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 112.8(8) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 110.4(8) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 105.2(8) . . ?
C13 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C10' C9' C8 112.1(14) . . ?
C10' C9' H9'1 109.2 . . ?
C8 C9' H9'1 109.2 . . ?
C10' C9' H9'2 109.2 . . ?
C8 C9' H9'2 109.2 . . ?
H9'1 C9' H9'2 107.9 . . ?
C9' C10' C11' 111.2(14) . . ?
C9' C10' H10C 109.4 . . ?
C11' C10' H10C 109.4 . . ?
C9' C10' H10D 109.4 . . ?
C11' C10' H10D 109.4 . . ?
H10C C10' H10D 108.0 . . ?
C10' C11' C12' 113.0(13) . . ?
C10' C11' H11C 109.0 . . ?
C12' C11' H11C 109.0 . . ?
C10' C11' H11D 109.0 . . ?
C12' C11' H11D 109.0 . . ?
H11C C11' H11D 107.8 . . ?
C13 C12' C11' 116.0(13) . . ?
C13 C12' H12C 108.3 . . ?
C11' C12' H12C 108.3 . . ?
C13 C12' H12D 108.3 . . ?
C11' C12' H12D 108.3 . . ?
H12C C12' H12D 107.4 . . ?
C8 C13 C1 108.12(16) . . ?
C8 C13 C12' 112.7(8) . . ?
C1 C13 C12' 138.5(8) . . ?
C8 C13 C12 127.7(6) . . ?
C1 C13 C12 123.8(6) . . ?
C8 C13 Sc1 75.14(11) . . ?
C1 C13 Sc1 73.46(10) . . ?
C12' C13 Sc1 124.1(10) . . ?
C12 C13 Sc1 123.3(5) . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Sc1 105.00(12) . . ?
C16 C15 H15A 111.9(12) . . ?
Sc1 C15 H15A 99.8(12) . . ?
C16 C15 H15B 109.1(12) . . ?
Sc1 C15 H15B 123.4(12) . . ?
H15A C15 H15B 107.3(17) . . ?
C17 C16 C21 116.57(18) . . ?
C17 C16 C15 119.79(16) . . ?
C21 C16 C15 123.53(18) . . ?
C18 C17 C16 121.48(19) . . ?
C18 C17 N1 122.88(18) . . ?
C16 C17 N1 115.64(16) . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.3(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 121.7(2) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 Sc1 100.32(13) . . ?
C25 C24 H24A 109.7(14) . . ?
Sc1 C24 H24A 125.5(14) . . ?
C25 C24 H24B 112.9(15) . . ?
Sc1 C24 H24B 98.6(14) . . ?
H24A C24 H24B 109(2) . . ?
C26 C25 C30 116.5(2) . . ?
C26 C25 C24 120.05(18) . . ?
C30 C25 C24 123.1(2) . . ?
C27 C26 C25 121.3(2) . . ?
C27 C26 N2 122.8(2) . . ?
C25 C26 N2 115.98(18) . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 122.0(2) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C13 C1 C2 C7 -0.3(2) . . . . ?
C14 C1 C2 C7 166.44(17) . . . . ?
Sc1 C1 C2 C7 -67.05(12) . . . . ?
C13 C1 C2 C3 -170.20(17) . . . . ?
C14 C1 C2 C3 -3.5(3) . . . . ?
Sc1 C1 C2 C3 123.01(18) . . . . ?
C13 C1 C2 Sc1 66.79(12) . . . . ?
C14 C1 C2 Sc1 -126.51(18) . . . . ?
C7 C2 C3 C4 11.9(3) . . . . ?
C1 C2 C3 C4 -179.47(19) . . . . ?
Sc1 C2 C3 C4 -83.9(2) . . . . ?
C2 C3 C4 C5 -43.1(3) . . . . ?
C3 C4 C5 C6 62.8(3) . . . . ?
C4 C5 C6 C7 -45.6(3) . . . . ?
C1 C2 C7 C8 0.4(2) . . . . ?
C3 C2 C7 C8 170.86(16) . . . . ?
Sc1 C2 C7 C8 -64.96(13) . . . . ?
C1 C2 C7 C6 -168.26(17) . . . . ?
C3 C2 C7 C6 2.2(3) . . . . ?
Sc1 C2 C7 C6 126.38(18) . . . . ?
C1 C2 C7 Sc1 65.35(12) . . . . ?
C3 C2 C7 Sc1 -124.18(17) . . . . ?
C5 C6 C7 C2 14.2(3) . . . . ?
C5 C6 C7 C8 -151.9(2) . . . . ?
C5 C6 C7 Sc1 108.23(19) . . . . ?
C2 C7 C8 C13 -0.4(2) . . . . ?
C6 C7 C8 C13 167.39(19) . . . . ?
Sc1 C7 C8 C13 -65.20(13) . . . . ?
C2 C7 C8 C9' -176.0(9) . . . . ?
C6 C7 C8 C9' -8.2(10) . . . . ?
Sc1 C7 C8 C9' 119.2(9) . . . . ?
C2 C7 C8 C9 -163.0(7) . . . . ?
C6 C7 C8 C9 4.8(8) . . . . ?
Sc1 C7 C8 C9 132.2(7) . . . . ?
C2 C7 C8 Sc1 64.84(12) . . . . ?
C6 C7 C8 Sc1 -127.4(2) . . . . ?
C13 C8 C9 C10 15.2(10) . . . . ?
C7 C8 C9 C10 176.2(5) . . . . ?
Sc1 C8 C9 C10 -76.2(9) . . . . ?
C8 C9 C10 C11 -45.1(12) . . . . ?
C9 C10 C11 C12 67.6(13) . . . . ?
C10 C11 C12 C13 -52.7(12) . . . . ?
C13 C8 C9' C10' 4.0(19) . . . . ?
C7 C8 C9' C10' 178.5(10) . . . . ?
Sc1 C8 C9' C10' -89.9(14) . . . . ?
C8 C9' C10' C11' -33(2) . . . . ?
C9' C10' C11' C12' 57(2) . . . . ?
C10' C11' C12' C13 -51(2) . . . . ?
C7 C8 C13 C1 0.2(2) . . . . ?
C9' C8 C13 C1 175.3(10) . . . . ?
C9 C8 C13 C1 165.3(6) . . . . ?
Sc1 C8 C13 C1 -66.63(12) . . . . ?
C7 C8 C13 C12' -172.0(10) . . . . ?
C9' C8 C13 C12' 3.1(15) . . . . ?
Sc1 C8 C13 C12' 121.2(10) . . . . ?
C7 C8 C13 C12 -172.3(7) . . . . ?
C9 C8 C13 C12 -7.2(9) . . . . ?
Sc1 C8 C13 C12 120.9(7) . . . . ?
C7 C8 C13 Sc1 66.83(13) . . . . ?
C9' C8 C13 Sc1 -118.1(10) . . . . ?
C9 C8 C13 Sc1 -128.1(6) . . . . ?
C2 C1 C13 C8 0.0(2) . . . . ?
C14 C1 C13 C8 -166.17(18) . . . . ?
Sc1 C1 C13 C8 67.75(13) . . . . ?
C2 C1 C13 C12' 169.1(14) . . . . ?
C14 C1 C13 C12' 2.9(14) . . . . ?
Sc1 C1 C13 C12' -123.2(14) . . . . ?
C2 C1 C13 C12 172.9(6) . . . . ?
C14 C1 C13 C12 6.7(7) . . . . ?
Sc1 C1 C13 C12 -119.4(6) . . . . ?
C2 C1 C13 Sc1 -67.71(12) . . . . ?
C14 C1 C13 Sc1 126.08(19) . . . . ?
C11' C12' C13 C8 20(2) . . . . ?
C11' C12' C13 C1 -148.5(9) . . . . ?
C11' C12' C13 Sc1 107.3(16) . . . . ?
C11 C12 C13 C8 25.6(11) . . . . ?
C11 C12 C13 C1 -145.8(6) . . . . ?
C11 C12 C13 Sc1 122.5(8) . . . . ?
Sc1 C15 C16 C17 -36.92(19) . . . . ?
Sc1 C15 C16 C21 139.36(16) . . . . ?
C21 C16 C17 C18 1.7(3) . . . . ?
C15 C16 C17 C18 178.22(17) . . . . ?
C21 C16 C17 N1 -178.08(15) . . . . ?
C15 C16 C17 N1 -1.5(2) . . . . ?
C23 N1 C17 C18 -22.9(2) . . . . ?
C22 N1 C17 C18 96.4(2) . . . . ?
Sc1 N1 C17 C18 -144.11(15) . . . . ?
C23 N1 C17 C16 156.83(16) . . . . ?
C22 N1 C17 C16 -83.85(19) . . . . ?
Sc1 N1 C17 C16 35.65(16) . . . . ?
C16 C17 C18 C19 -2.2(3) . . . . ?
N1 C17 C18 C19 177.57(18) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C16 -0.8(3) . . . . ?
C17 C16 C21 C20 -0.2(3) . . . . ?
C15 C16 C21 C20 -176.58(19) . . . . ?
Sc1 C24 C25 C26 38.7(2) . . . . ?
Sc1 C24 C25 C30 -134.20(17) . . . . ?
C30 C25 C26 C27 0.3(3) . . . . ?
C24 C25 C26 C27 -173.0(2) . . . . ?
C30 C25 C26 N2 179.63(16) . . . . ?
C24 C25 C26 N2 6.3(3) . . . . ?
C31 N2 C26 C27 17.2(3) . . . . ?
C32 N2 C26 C27 -102.1(2) . . . . ?
Sc1 N2 C26 C27 135.51(18) . . . . ?
C31 N2 C26 C25 -162.12(17) . . . . ?
C32 N2 C26 C25 78.6(2) . . . . ?
Sc1 N2 C26 C25 -43.80(17) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
N2 C26 C27 C28 -179.4(2) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 C25 -0.1(3) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
C24 C25 C30 C29 172.9(2) . . . . ?

_refine_diff_density_max         0.746
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_mo_211013e_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2393171'
loop_
_audit_author_name
_audit_author_address
OHF-Sc-Er
;Shanghai university
China
;
_audit_update_record             
;
2024-10-23 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H43 Gd N2'
_chemical_formula_weight         612.93

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'

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

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

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

_cell_length_a                   35.6226(8)
_cell_length_b                   10.2240(2)
_cell_length_c                   16.1859(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.2270(10)
_cell_angle_gamma                90
_cell_volume                     5599.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.41

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             2504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.391
_shelx_estimated_absorpt_T_min   0.673
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58455
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.364
_diffrn_reflns_theta_max         26.426
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5736
_reflns_number_gt                5060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+10.1656P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5736
_refine_ls_number_parameters     358
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.37954(2) 0.73940(2) 0.45872(2) 0.02426(5) Uani 1 1 d . . . . .
N1 N 0.32326(6) 0.5990(2) 0.48077(13) 0.0308(5) Uani 1 1 d . . . . .
N2 N 0.38376(7) 0.9897(2) 0.46732(15) 0.0399(5) Uani 1 1 d . . . . .
C1 C 0.41404(7) 0.5369(2) 0.40802(17) 0.0306(5) Uani 1 1 d . . . . .
C2 C 0.41535(7) 0.6382(2) 0.34921(15) 0.0261(5) Uani 1 1 d . . . . .
C3 C 0.39680(8) 0.6401(3) 0.25217(16) 0.0360(6) Uani 1 1 d . . . . .
H3A H 0.368226 0.620738 0.237380 0.043 Uiso 1 1 calc R U . . .
H3B H 0.408975 0.571367 0.225793 0.043 Uiso 1 1 calc R U . . .
C4 C 0.40226(10) 0.7713(3) 0.21527(19) 0.0547(8) Uani 1 1 d . . . . .
H4A H 0.383863 0.835033 0.227918 0.066 Uiso 1 1 calc R U . . .
H4B H 0.395541 0.763948 0.151296 0.066 Uiso 1 1 calc R U . . .
C5 C 0.44416(10) 0.8215(4) 0.2526(2) 0.0567(9) Uani 1 1 d . . . . .
H5A H 0.446819 0.903956 0.222808 0.068 Uiso 1 1 calc R U . . .
H5B H 0.462577 0.756833 0.240914 0.068 Uiso 1 1 calc R U . . .
C6 C 0.45580(9) 0.8463(3) 0.35055(18) 0.0407(6) Uani 1 1 d . . . . .
H6A H 0.484874 0.854979 0.374754 0.049 Uiso 1 1 calc R U . . .
H6B H 0.443734 0.929017 0.361551 0.049 Uiso 1 1 calc R U . . .
C7 C 0.44199(7) 0.7347(2) 0.39493(15) 0.0288(5) Uani 1 1 d . . . . .
C8 C 0.45731(7) 0.6940(3) 0.48300(16) 0.0340(6) Uani 1 1 d D . . . .
C9 C 0.4910(7) 0.733(2) 0.5567(16) 0.039(4) Uani 0.49(4) 1 d . U P A 1
H9A H 0.487548 0.826471 0.569783 0.046 Uiso 0.49(4) 1 calc R U P A 1
H9B H 0.515194 0.727160 0.539272 0.046 Uiso 0.49(4) 1 calc R U P A 1
C10 C 0.4972(5) 0.654(2) 0.6395(10) 0.043(3) Uani 0.49(4) 1 d . U P A 1
H10A H 0.524147 0.670645 0.679344 0.051 Uiso 0.49(4) 1 calc R U P A 1
H10B H 0.478149 0.684008 0.668916 0.051 Uiso 0.49(4) 1 calc R U P A 1
C11 C 0.4920(5) 0.510(2) 0.6229(11) 0.041(3) Uani 0.49(4) 1 d . U P A 1
H11A H 0.498791 0.463455 0.679163 0.049 Uiso 0.49(4) 1 calc R U P A 1
H11B H 0.510410 0.480605 0.591919 0.049 Uiso 0.49(4) 1 calc R U P A 1
C12 C 0.4492(6) 0.4746(18) 0.5681(11) 0.035(3) Uani 0.49(4) 1 d . U P A 1
H12A H 0.430659 0.486763 0.601993 0.042 Uiso 0.49(4) 1 calc R U P A 1
H12B H 0.447540 0.383027 0.547371 0.042 Uiso 0.49(4) 1 calc R U P A 1
C9' C 0.4911(7) 0.771(2) 0.5509(14) 0.038(3) Uani 0.51(4) 1 d D U P A 2
H9'1 H 0.515404 0.769822 0.533665 0.045 Uiso 0.51(4) 1 calc R U P A 2
H9'2 H 0.483070 0.863780 0.553213 0.045 Uiso 0.51(4) 1 calc R U P A 2
C10' C 0.4988(5) 0.708(2) 0.6395(11) 0.046(3) Uani 0.51(4) 1 d D U P A 2
H10C H 0.525116 0.734901 0.678200 0.055 Uiso 0.51(4) 1 calc R U P A 2
H10D H 0.478712 0.737610 0.665923 0.055 Uiso 0.51(4) 1 calc R U P A 2
C11' C 0.4974(5) 0.561(2) 0.6319(10) 0.044(3) Uani 0.51(4) 1 d D U P A 2
H11C H 0.505163 0.522654 0.690843 0.053 Uiso 0.51(4) 1 calc R U P A 2
H11D H 0.516749 0.532371 0.603158 0.053 Uiso 0.51(4) 1 calc R U P A 2
C12' C 0.4563(6) 0.511(2) 0.5798(12) 0.041(3) Uani 0.51(4) 1 d D U P A 2
H12C H 0.457637 0.415171 0.573128 0.049 Uiso 0.51(4) 1 calc R U P A 2
H12D H 0.437815 0.528974 0.613091 0.049 Uiso 0.51(4) 1 calc R U P A 2
C13 C 0.44015(8) 0.5725(3) 0.49061(17) 0.0357(6) Uani 1 1 d D . . . .
C14 C 0.39427(9) 0.4065(3) 0.3813(2) 0.0475(7) Uani 1 1 d . . . . .
H14A H 0.369639 0.419064 0.333537 0.071 Uiso 1 1 calc R U . . .
H14B H 0.388380 0.366718 0.430981 0.071 Uiso 1 1 calc R U . . .
H14C H 0.411925 0.348945 0.362177 0.071 Uiso 1 1 calc R U . . .
C15 C 0.31738(8) 0.7611(2) 0.33499(17) 0.0343(6) Uani 1 1 d . . . . .
H15A H 0.297804 0.816915 0.350239 0.041 Uiso 1 1 calc R U . . .
H15B H 0.322385 0.796574 0.282490 0.041 Uiso 1 1 calc R U . . .
C16 C 0.30465(7) 0.6242(3) 0.32321(17) 0.0334(6) Uani 1 1 d . . . . .
C17 C 0.30770(7) 0.5406(2) 0.39419(17) 0.0304(5) Uani 1 1 d . . . . .
C18 C 0.29651(8) 0.4103(3) 0.3827(2) 0.0421(7) Uani 1 1 d . . . . .
H18 H 0.298043 0.357442 0.431938 0.051 Uiso 1 1 calc R U . . .
C19 C 0.28316(9) 0.3568(3) 0.3004(3) 0.0570(9) Uani 1 1 d . . . . .
H19 H 0.275515 0.267477 0.292611 0.068 Uiso 1 1 calc R U . . .
C20 C 0.28107(9) 0.4349(4) 0.2296(2) 0.0587(10) Uani 1 1 d . . . . .
H20 H 0.272310 0.398536 0.172757 0.070 Uiso 1 1 calc R U . . .
C21 C 0.29146(8) 0.5642(3) 0.24018(19) 0.0456(7) Uani 1 1 d . . . . .
H21 H 0.289780 0.615381 0.190184 0.055 Uiso 1 1 calc R U . . .
C22 C 0.34115(9) 0.5047(3) 0.5510(2) 0.0475(7) Uani 1 1 d . . . . .
H22A H 0.320426 0.449092 0.560344 0.071 Uiso 1 1 calc R U . . .
H22B H 0.354594 0.552153 0.604747 0.071 Uiso 1 1 calc R U . . .
H22C H 0.360312 0.450117 0.534664 0.071 Uiso 1 1 calc R U . . .
C23 C 0.29137(8) 0.6697(3) 0.50259(19) 0.0409(6) Uani 1 1 d . . . . .
H23A H 0.279180 0.733160 0.456638 0.061 Uiso 1 1 calc R U . . .
H23B H 0.302459 0.715715 0.558023 0.061 Uiso 1 1 calc R U . . .
H23C H 0.271359 0.607123 0.507559 0.061 Uiso 1 1 calc R U . . .
C24 C 0.39809(8) 0.8176(3) 0.61350(17) 0.0412(6) Uani 1 1 d . . . . .
H24A H 0.395805 0.748679 0.654628 0.049 Uiso 1 1 calc R U . . .
H24B H 0.424539 0.858864 0.633798 0.049 Uiso 1 1 calc R U . . .
C25 C 0.36613(8) 0.9113(3) 0.59418(17) 0.0390(6) Uani 1 1 d . . . . .
C26 C 0.35690(9) 0.9941(3) 0.51986(19) 0.0401(6) Uani 1 1 d . . . . .
C27 C 0.32394(10) 1.0746(3) 0.4985(2) 0.0543(8) Uani 1 1 d . . . . .
H27 H 0.318485 1.129102 0.448641 0.065 Uiso 1 1 calc R U . . .
C28 C 0.29886(10) 1.0769(4) 0.5488(3) 0.0647(10) Uani 1 1 d . . . . .
H28 H 0.276383 1.132596 0.533593 0.078 Uiso 1 1 calc R U . . .
C29 C 0.30685(10) 0.9972(3) 0.6213(2) 0.0566(9) Uani 1 1 d . . . . .
H29 H 0.289892 0.998156 0.656426 0.068 Uiso 1 1 calc R U . . .
C30 C 0.33916(9) 0.9170(3) 0.6424(2) 0.0476(7) Uani 1 1 d . . . . .
H30 H 0.343776 0.862268 0.692053 0.057 Uiso 1 1 calc R U . . .
C31 C 0.36685(11) 1.0451(3) 0.3785(2) 0.0527(8) Uani 1 1 d . . . . .
H31A H 0.340813 1.006368 0.350412 0.079 Uiso 1 1 calc R U . . .
H31B H 0.384429 1.025411 0.344133 0.079 Uiso 1 1 calc R U . . .
H31C H 0.364165 1.140121 0.382445 0.079 Uiso 1 1 calc R U . . .
C32 C 0.42111(10) 1.0608(3) 0.5110(2) 0.0505(8) Uani 1 1 d . . . . .
H32A H 0.415762 1.154816 0.510698 0.076 Uiso 1 1 calc R U . . .
H32B H 0.440227 1.044119 0.479884 0.076 Uiso 1 1 calc R U . . .
H32C H 0.431979 1.030205 0.571166 0.076 Uiso 1 1 calc 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
Gd1 C15 2.488(2) . ?
Gd1 C24 2.513(3) . ?
Gd1 N2 2.565(2) . ?
Gd1 N1 2.579(2) . ?
Gd1 C1 2.665(2) . ?
Gd1 C13 2.673(2) . ?
Gd1 C2 2.693(2) . ?
Gd1 C8 2.714(2) . ?
Gd1 C7 2.730(2) . ?
Gd1 C25 2.963(3) . ?
Gd1 C26 2.985(3) . ?
N1 C17 1.464(3) . ?
N1 C22 1.475(3) . ?
N1 C23 1.479(3) . ?
N2 C26 1.466(4) . ?
N2 C31 1.486(4) . ?
N2 C32 1.486(4) . ?
C1 C13 1.417(4) . ?
C1 C2 1.417(3) . ?
C1 C14 1.506(4) . ?
C2 C7 1.408(3) . ?
C2 C3 1.502(3) . ?
C3 C4 1.505(4) . ?
C4 C5 1.514(5) . ?
C5 C6 1.530(4) . ?
C6 C7 1.510(3) . ?
C7 C8 1.420(3) . ?
C8 C13 1.407(4) . ?
C8 C9 1.46(2) . ?
C8 C9' 1.567(18) . ?
C9 C10 1.52(2) . ?
C10 C11 1.496(12) . ?
C11 C12 1.55(2) . ?
C12 C13 1.557(17) . ?
C9' C10' 1.52(3) . ?
C10' C11' 1.501(11) . ?
C11' C12' 1.530(18) . ?
C12' C13 1.513(17) . ?
C15 C16 1.466(4) . ?
C16 C17 1.408(4) . ?
C16 C21 1.417(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.380(4) . ?
C19 C20 1.380(5) . ?
C20 C21 1.368(5) . ?
C24 C25 1.446(4) . ?
C25 C30 1.416(4) . ?
C25 C26 1.422(4) . ?
C26 C27 1.387(4) . ?
C27 C28 1.383(5) . ?
C28 C29 1.384(5) . ?
C29 C30 1.366(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Gd1 C24 131.63(9) . . ?
C15 Gd1 N2 88.68(8) . . ?
C24 Gd1 N2 68.64(9) . . ?
C15 Gd1 N1 68.07(8) . . ?
C24 Gd1 N1 90.71(8) . . ?
N2 Gd1 N1 125.63(7) . . ?
C15 Gd1 C1 101.63(8) . . ?
C24 Gd1 C1 123.46(9) . . ?
N2 Gd1 C1 140.09(7) . . ?
N1 Gd1 C1 93.65(7) . . ?
C15 Gd1 C13 132.40(9) . . ?
C24 Gd1 C13 93.78(9) . . ?
N2 Gd1 C13 126.62(8) . . ?
N1 Gd1 C13 103.53(8) . . ?
C1 Gd1 C13 30.78(8) . . ?
C15 Gd1 C2 89.43(8) . . ?
C24 Gd1 C2 138.35(8) . . ?
N2 Gd1 C2 112.79(7) . . ?
N1 Gd1 C2 115.21(7) . . ?
C1 Gd1 C2 30.66(7) . . ?
C13 Gd1 C2 50.32(7) . . ?
C15 Gd1 C8 138.00(8) . . ?
C24 Gd1 C8 88.39(8) . . ?
N2 Gd1 C8 97.06(8) . . ?
N1 Gd1 C8 133.41(8) . . ?
C1 Gd1 C8 50.46(8) . . ?
C13 Gd1 C8 30.27(8) . . ?
C2 Gd1 C8 50.01(7) . . ?
C15 Gd1 C7 108.82(8) . . ?
C24 Gd1 C7 113.04(8) . . ?
N2 Gd1 C7 89.85(7) . . ?
N1 Gd1 C7 143.41(7) . . ?
C1 Gd1 C7 50.27(7) . . ?
C13 Gd1 C7 49.99(7) . . ?
C2 Gd1 C7 30.08(7) . . ?
C8 Gd1 C7 30.23(7) . . ?
C15 Gd1 C25 103.52(8) . . ?
C24 Gd1 C25 29.16(8) . . ?
N2 Gd1 C25 52.28(8) . . ?
N1 Gd1 C25 85.16(7) . . ?
C1 Gd1 C25 152.30(8) . . ?
C13 Gd1 C25 122.91(8) . . ?
C2 Gd1 C25 159.07(7) . . ?
C8 Gd1 C25 112.82(8) . . ?
C7 Gd1 C25 129.00(7) . . ?
C15 Gd1 C26 85.66(8) . . ?
C24 Gd1 C26 53.56(9) . . ?
N2 Gd1 C26 29.41(7) . . ?
N1 Gd1 C26 97.89(7) . . ?
C1 Gd1 C26 168.05(8) . . ?
C13 Gd1 C26 141.14(8) . . ?
C2 Gd1 C26 141.82(8) . . ?
C8 Gd1 C26 118.08(8) . . ?
C7 Gd1 C26 118.52(8) . . ?
C25 Gd1 C26 27.67(8) . . ?
C17 N1 C22 114.5(2) . . ?
C17 N1 C23 109.80(19) . . ?
C22 N1 C23 108.3(2) . . ?
C17 N1 Gd1 99.95(14) . . ?
C22 N1 Gd1 107.67(16) . . ?
C23 N1 Gd1 116.70(16) . . ?
C26 N2 C31 114.1(2) . . ?
C26 N2 C32 111.0(2) . . ?
C31 N2 C32 107.8(2) . . ?
C26 N2 Gd1 91.37(15) . . ?
C31 N2 Gd1 109.19(16) . . ?
C32 N2 Gd1 122.82(18) . . ?
C13 C1 C2 107.2(2) . . ?
C13 C1 C14 127.4(2) . . ?
C2 C1 C14 124.4(2) . . ?
C13 C1 Gd1 74.92(14) . . ?
C2 C1 Gd1 75.78(13) . . ?
C14 C1 Gd1 123.80(16) . . ?
C7 C2 C1 108.5(2) . . ?
C7 C2 C3 123.0(2) . . ?
C1 C2 C3 128.0(2) . . ?
C7 C2 Gd1 76.42(13) . . ?
C1 C2 Gd1 73.56(13) . . ?
C3 C2 Gd1 122.64(16) . . ?
C2 C3 C4 110.9(2) . . ?
C3 C4 C5 112.2(3) . . ?
C4 C5 C6 112.5(3) . . ?
C7 C6 C5 110.2(2) . . ?
C2 C7 C8 107.9(2) . . ?
C2 C7 C6 123.1(2) . . ?
C8 C7 C6 128.2(2) . . ?
C2 C7 Gd1 73.50(13) . . ?
C8 C7 Gd1 74.23(14) . . ?
C6 C7 Gd1 126.27(18) . . ?
C13 C8 C7 107.8(2) . . ?
C13 C8 C9 116.2(9) . . ?
C7 C8 C9 134.4(10) . . ?
C13 C8 C9' 130.1(9) . . ?
C7 C8 C9' 121.7(9) . . ?
C13 C8 Gd1 73.26(14) . . ?
C7 C8 Gd1 75.54(14) . . ?
C9 C8 Gd1 127.7(11) . . ?
C9' C8 Gd1 122.7(10) . . ?
C8 C9 C10 115.3(14) . . ?
C11 C10 C9 112.9(13) . . ?
C10 C11 C12 112.3(12) . . ?
C11 C12 C13 103.2(11) . . ?
C10' C9' C8 108.5(13) . . ?
C11' C10' C9' 111.0(13) . . ?
C10' C11' C12' 112.5(12) . . ?
C13 C12' C11' 113.5(11) . . ?
C8 C13 C1 108.6(2) . . ?
C8 C13 C12' 113.8(9) . . ?
C1 C13 C12' 137.4(9) . . ?
C8 C13 C12 130.7(8) . . ?
C1 C13 C12 120.3(8) . . ?
C8 C13 Gd1 76.47(15) . . ?
C1 C13 Gd1 74.30(14) . . ?
C12' C13 Gd1 119.5(8) . . ?
C12 C13 Gd1 121.1(8) . . ?
C16 C15 Gd1 100.41(16) . . ?
C17 C16 C21 115.4(3) . . ?
C17 C16 C15 122.1(2) . . ?
C21 C16 C15 122.3(3) . . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 N1 121.8(2) . . ?
C16 C17 N1 116.3(2) . . ?
C19 C18 C17 120.5(3) . . ?
C20 C19 C18 119.0(3) . . ?
C21 C20 C19 120.8(3) . . ?
C20 C21 C16 122.2(3) . . ?
C25 C24 Gd1 92.96(16) . . ?
C30 C25 C26 115.1(3) . . ?
C30 C25 C24 122.1(3) . . ?
C26 C25 C24 122.4(3) . . ?
C30 C25 Gd1 136.59(19) . . ?
C26 C25 Gd1 77.00(15) . . ?
C24 C25 Gd1 57.89(13) . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 N2 121.9(3) . . ?
C25 C26 N2 116.9(2) . . ?
C27 C26 Gd1 137.0(2) . . ?
C25 C26 Gd1 75.33(15) . . ?
N2 C26 Gd1 59.22(12) . . ?
C28 C27 C26 121.1(3) . . ?
C27 C28 C29 119.3(3) . . ?
C30 C29 C28 119.9(3) . . ?
C29 C30 C25 123.4(3) . . ?

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
C13 C1 C2 C7 0.2(3) . . . . ?
C14 C1 C2 C7 -169.4(2) . . . . ?
Gd1 C1 C2 C7 69.09(17) . . . . ?
C13 C1 C2 C3 172.2(2) . . . . ?
C14 C1 C2 C3 2.6(4) . . . . ?
Gd1 C1 C2 C3 -118.9(2) . . . . ?
C13 C1 C2 Gd1 -68.92(17) . . . . ?
C14 C1 C2 Gd1 121.5(2) . . . . ?
C7 C2 C3 C4 -14.1(3) . . . . ?
C1 C2 C3 C4 174.9(3) . . . . ?
Gd1 C2 C3 C4 80.7(3) . . . . ?
C2 C3 C4 C5 45.7(3) . . . . ?
C3 C4 C5 C6 -63.5(4) . . . . ?
C4 C5 C6 C7 43.8(4) . . . . ?
C1 C2 C7 C8 -0.3(3) . . . . ?
C3 C2 C7 C8 -172.8(2) . . . . ?
Gd1 C2 C7 C8 66.85(17) . . . . ?
C1 C2 C7 C6 169.9(2) . . . . ?
C3 C2 C7 C6 -2.6(4) . . . . ?
Gd1 C2 C7 C6 -122.9(2) . . . . ?
C1 C2 C7 Gd1 -67.18(16) . . . . ?
C3 C2 C7 Gd1 120.3(2) . . . . ?
C5 C6 C7 C2 -12.2(4) . . . . ?
C5 C6 C7 C8 155.9(3) . . . . ?
C5 C6 C7 Gd1 -105.5(3) . . . . ?
C2 C7 C8 C13 0.4(3) . . . . ?
C6 C7 C8 C13 -169.2(3) . . . . ?
Gd1 C7 C8 C13 66.72(17) . . . . ?
C2 C7 C8 C9 164.5(14) . . . . ?
C6 C7 C8 C9 -5.1(15) . . . . ?
Gd1 C7 C8 C9 -129.2(14) . . . . ?
C2 C7 C8 C9' 173.9(11) . . . . ?
C6 C7 C8 C9' 4.3(12) . . . . ?
Gd1 C7 C8 C9' -119.8(11) . . . . ?
C2 C7 C8 Gd1 -66.36(17) . . . . ?
C6 C7 C8 Gd1 124.1(3) . . . . ?
C13 C8 C9 C10 -13(2) . . . . ?
C7 C8 C9 C10 -176.5(10) . . . . ?
Gd1 C8 C9 C10 75.2(17) . . . . ?
C8 C9 C10 C11 43(2) . . . . ?
C9 C10 C11 C12 -64(2) . . . . ?
C10 C11 C12 C13 49.1(17) . . . . ?
C13 C8 C9' C10' -12(2) . . . . ?
C7 C8 C9' C10' 176.5(10) . . . . ?
Gd1 C8 C9' C10' 83.8(14) . . . . ?
C8 C9' C10' C11' 40(2) . . . . ?
C9' C10' C11' C12' -64.5(19) . . . . ?
C10' C11' C12' C13 54.4(18) . . . . ?
C7 C8 C13 C1 -0.3(3) . . . . ?
C9 C8 C13 C1 -167.7(12) . . . . ?
C9' C8 C13 C1 -173.1(13) . . . . ?
Gd1 C8 C13 C1 68.00(17) . . . . ?
C7 C8 C13 C12' 175.2(9) . . . . ?
C9' C8 C13 C12' 2.4(15) . . . . ?
Gd1 C8 C13 C12' -116.6(9) . . . . ?
C7 C8 C13 C12 172.1(10) . . . . ?
C9 C8 C13 C12 4.7(16) . . . . ?
Gd1 C8 C13 C12 -119.6(10) . . . . ?
C7 C8 C13 Gd1 -68.26(18) . . . . ?
C9 C8 C13 Gd1 124.3(12) . . . . ?
C9' C8 C13 Gd1 118.9(13) . . . . ?
C2 C1 C13 C8 0.1(3) . . . . ?
C14 C1 C13 C8 169.3(2) . . . . ?
Gd1 C1 C13 C8 -69.45(18) . . . . ?
C2 C1 C13 C12' -173.8(12) . . . . ?
C14 C1 C13 C12' -4.6(12) . . . . ?
Gd1 C1 C13 C12' 116.7(12) . . . . ?
C2 C1 C13 C12 -173.2(9) . . . . ?
C14 C1 C13 C12 -4.0(10) . . . . ?
Gd1 C1 C13 C12 117.3(9) . . . . ?
C2 C1 C13 Gd1 69.51(16) . . . . ?
C14 C1 C13 Gd1 -121.3(3) . . . . ?
C11' C12' C13 C8 -22.4(15) . . . . ?
C11' C12' C13 C1 151.2(7) . . . . ?
C11' C12' C13 Gd1 -109.8(13) . . . . ?
C11 C12 C13 C8 -22.2(16) . . . . ?
C11 C12 C13 C1 149.4(8) . . . . ?
C11 C12 C13 Gd1 -121.3(11) . . . . ?
Gd1 C15 C16 C17 41.0(3) . . . . ?
Gd1 C15 C16 C21 -133.8(2) . . . . ?
C21 C16 C17 C18 -3.3(4) . . . . ?
C15 C16 C17 C18 -178.4(2) . . . . ?
C21 C16 C17 N1 176.9(2) . . . . ?
C15 C16 C17 N1 1.7(3) . . . . ?
C22 N1 C17 C18 23.9(3) . . . . ?
C23 N1 C17 C18 -98.1(3) . . . . ?
Gd1 N1 C17 C18 138.7(2) . . . . ?
C22 N1 C17 C16 -156.2(2) . . . . ?
C23 N1 C17 C16 81.8(3) . . . . ?
Gd1 N1 C17 C16 -41.5(2) . . . . ?
C16 C17 C18 C19 2.3(4) . . . . ?
N1 C17 C18 C19 -177.8(2) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C19 C20 C21 C16 -0.2(5) . . . . ?
C17 C16 C21 C20 2.2(4) . . . . ?
C15 C16 C21 C20 177.4(3) . . . . ?
Gd1 C24 C25 C30 128.2(2) . . . . ?
Gd1 C24 C25 C26 -44.6(3) . . . . ?
C30 C25 C26 C27 0.8(4) . . . . ?
C24 C25 C26 C27 174.1(3) . . . . ?
Gd1 C25 C26 C27 136.5(3) . . . . ?
C30 C25 C26 N2 -179.1(2) . . . . ?
C24 C25 C26 N2 -5.8(4) . . . . ?
Gd1 C25 C26 N2 -43.45(19) . . . . ?
C30 C25 C26 Gd1 -135.7(2) . . . . ?
C24 C25 C26 Gd1 37.6(2) . . . . ?
C31 N2 C26 C27 -17.4(4) . . . . ?
C32 N2 C26 C27 104.7(3) . . . . ?
Gd1 N2 C26 C27 -129.2(2) . . . . ?
C31 N2 C26 C25 162.5(2) . . . . ?
C32 N2 C26 C25 -75.4(3) . . . . ?
Gd1 N2 C26 C25 50.7(2) . . . . ?
C31 N2 C26 Gd1 111.8(2) . . . . ?
C32 N2 C26 Gd1 -126.2(2) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
N2 C26 C27 C28 179.7(3) . . . . ?
Gd1 C26 C27 C28 102.2(4) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 C25 0.9(5) . . . . ?
C26 C25 C30 C29 -1.2(4) . . . . ?
C24 C25 C30 C29 -174.5(3) . . . . ?
Gd1 C25 C30 C29 -98.9(4) . . . . ?

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_mo_211201f_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2393172'
loop_
_audit_author_name
_audit_author_address
OHF-Sc-Er
;Shanghai university
China
;
_audit_update_record             
;
2024-10-23 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H43 N2 Tb'
_chemical_formula_weight         614.60

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   35.5583(11)
_cell_length_b                   10.2175(3)
_cell_length_c                   16.1683(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.3510(10)
_cell_angle_gamma                90
_cell_volume                     5575.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.559
_shelx_estimated_absorpt_T_min   0.567
_shelx_estimated_absorpt_T_max   0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65677
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5710
_reflns_number_gt                5176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0067P)²+17.2606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5710
_refine_ls_number_parameters     374
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0465
_refine_ls_wR_factor_gt          0.0447
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.37960(2) 0.26032(2) 0.45707(2) 0.01906(4) Uani 1 1 d . . . . .
N1 N 0.32351(6) 0.4005(2) 0.47818(14) 0.0253(5) Uani 1 1 d . . . . .
N2 N 0.38335(8) 0.0105(2) 0.46537(16) 0.0338(5) Uani 1 1 d . . . . .
C1 C 0.41383(7) 0.4628(2) 0.40733(18) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.41503(7) 0.3614(2) 0.34814(16) 0.0212(5) Uani 1 1 d . . . . .
C3 C 0.39684(8) 0.3607(3) 0.25100(17) 0.0295(6) Uani 1 1 d . . . . .
H3A H 0.409193 0.430000 0.225426 0.035 Uiso 1 1 calc R U . . .
H3B H 0.368179 0.380009 0.235639 0.035 Uiso 1 1 calc R U . . .
C4 C 0.40247(10) 0.2294(4) 0.2131(2) 0.0469(8) Uani 1 1 d . . . . .
H4A H 0.383954 0.165098 0.224829 0.056 Uiso 1 1 calc R U . . .
H4B H 0.396039 0.237757 0.149153 0.056 Uiso 1 1 calc R U . . .
C5 C 0.44424(11) 0.1801(4) 0.2512(2) 0.0483(8) Uani 1 1 d . . . . .
H5A H 0.462706 0.245680 0.240555 0.058 Uiso 1 1 calc R U . . .
H5B H 0.447218 0.098361 0.221010 0.058 Uiso 1 1 calc R U . . .
C6 C 0.45564(9) 0.1535(3) 0.34927(19) 0.0356(7) Uani 1 1 d . . . . .
H6A H 0.443257 0.070857 0.359418 0.043 Uiso 1 1 calc R U . . .
H6B H 0.484751 0.143891 0.373897 0.043 Uiso 1 1 calc R U . . .
C7 C 0.44195(7) 0.2650(3) 0.39413(16) 0.0240(5) Uani 1 1 d . . . . .
C8 C 0.45704(7) 0.3047(3) 0.48244(17) 0.0281(6) Uani 1 1 d D . . . .
C9 C 0.4924(5) 0.2627(17) 0.5562(9) 0.033(3) Uani 0.57(3) 1 d . U P A 1
H9A H 0.516600 0.274825 0.539050 0.040 Uiso 0.57(3) 1 calc R U P A 1
H9B H 0.490058 0.168404 0.567627 0.040 Uiso 0.57(3) 1 calc R U P A 1
C10 C 0.4968(4) 0.340(2) 0.6398(7) 0.036(3) Uani 0.57(3) 1 d . U P A 1
H10A H 0.476369 0.310190 0.665420 0.043 Uiso 0.57(3) 1 calc R U P A 1
H10B H 0.523089 0.321605 0.682442 0.043 Uiso 0.57(3) 1 calc R U P A 1
C11 C 0.4925(4) 0.4856(19) 0.6238(10) 0.040(3) Uani 0.57(3) 1 d . U P A 1
H11A H 0.511495 0.514732 0.594023 0.048 Uiso 0.57(3) 1 calc R U P A 1
H11B H 0.498990 0.532026 0.680334 0.048 Uiso 0.57(3) 1 calc R U P A 1
C12 C 0.4505(5) 0.5205(16) 0.5681(10) 0.031(2) Uani 0.57(3) 1 d . U P A 1
H12A H 0.449317 0.612459 0.548061 0.037 Uiso 0.57(3) 1 calc R U P A 1
H12B H 0.431881 0.509693 0.601964 0.037 Uiso 0.57(3) 1 calc R U P A 1
C9' C 0.4890(6) 0.223(2) 0.5500(12) 0.027(3) Uani 0.43(3) 1 d D U P A 2
H9'1 H 0.478920 0.133787 0.552900 0.032 Uiso 0.43(3) 1 calc R U P A 2
H9'2 H 0.512968 0.217039 0.531633 0.032 Uiso 0.43(3) 1 calc R U P A 2
C10' C 0.4995(5) 0.287(2) 0.6394(11) 0.034(3) Uani 0.43(3) 1 d D U P A 2
H10C H 0.481051 0.256256 0.670027 0.041 Uiso 0.43(3) 1 calc R U P A 2
H10D H 0.526699 0.261399 0.674494 0.041 Uiso 0.43(3) 1 calc R U P A 2
C11' C 0.4971(5) 0.435(2) 0.6311(11) 0.034(3) Uani 0.43(3) 1 d D U P A 2
H11C H 0.515795 0.464754 0.600911 0.040 Uiso 0.43(3) 1 calc R U P A 2
H11D H 0.505504 0.473758 0.690169 0.040 Uiso 0.43(3) 1 calc R U P A 2
C12' C 0.4556(6) 0.484(2) 0.5812(14) 0.032(3) Uani 0.43(3) 1 d D U P A 2
H12C H 0.437283 0.461262 0.614180 0.039 Uiso 0.43(3) 1 calc R U P A 2
H12D H 0.456218 0.580757 0.576994 0.039 Uiso 0.43(3) 1 calc R U P A 2
C13 C 0.43984(8) 0.4268(3) 0.49010(18) 0.0291(6) Uani 1 1 d D . . . .
C14 C 0.39416(9) 0.5935(3) 0.3809(2) 0.0403(7) Uani 1 1 d . . . . .
H14A H 0.412034 0.651291 0.362439 0.061 Uiso 1 1 calc R U . . .
H14B H 0.388076 0.632803 0.430464 0.061 Uiso 1 1 calc R U . . .
H14C H 0.369586 0.581496 0.332479 0.061 Uiso 1 1 calc R U . . .
C15 C 0.31838(8) 0.2396(3) 0.33232(18) 0.0291(6) Uani 1 1 d D . . . .
H15A H 0.3035(9) 0.189(3) 0.3590(19) 0.033(8) Uiso 1 1 d D . . . .
H15B H 0.3174(9) 0.199(3) 0.279(2) 0.040(9) Uiso 1 1 d D . . . .
C16 C 0.30506(7) 0.3767(3) 0.32036(17) 0.0265(6) Uani 1 1 d . . . . .
C17 C 0.30766(7) 0.4593(2) 0.39167(18) 0.0246(5) Uani 1 1 d . . . . .
C18 C 0.29593(8) 0.5897(3) 0.3802(2) 0.0362(7) Uani 1 1 d . . . . .
H18 H 0.297192 0.642260 0.429530 0.043 Uiso 1 1 calc R U . . .
C19 C 0.28246(9) 0.6433(3) 0.2977(3) 0.0478(9) Uani 1 1 d . . . . .
H19 H 0.274466 0.732339 0.290008 0.057 Uiso 1 1 calc R U . . .
C20 C 0.28074(9) 0.5662(4) 0.2268(2) 0.0495(9) Uani 1 1 d . . . . .
H20 H 0.272154 0.603124 0.169989 0.059 Uiso 1 1 calc R U . . .
C21 C 0.29136(8) 0.4360(3) 0.2374(2) 0.0391(7) Uani 1 1 d . . . . .
H21 H 0.289390 0.384518 0.187233 0.047 Uiso 1 1 calc R U . . .
C22 C 0.29138(8) 0.3284(3) 0.4998(2) 0.0338(6) Uani 1 1 d . . . . .
H22A H 0.270965 0.390440 0.503618 0.051 Uiso 1 1 calc R U . . .
H22B H 0.302442 0.283642 0.555820 0.051 Uiso 1 1 calc R U . . .
H22C H 0.279612 0.263871 0.454165 0.051 Uiso 1 1 calc R U . . .
C23 C 0.34107(9) 0.4948(3) 0.5488(2) 0.0406(7) Uani 1 1 d . . . . .
H23A H 0.361186 0.547197 0.534230 0.061 Uiso 1 1 calc R U . . .
H23B H 0.353404 0.447296 0.603324 0.061 Uiso 1 1 calc R U . . .
H23C H 0.320303 0.552555 0.555949 0.061 Uiso 1 1 calc R U . . .
C24 C 0.39775(9) 0.1832(3) 0.61113(19) 0.0349(6) Uani 1 1 d D . . . .
H24A H 0.4011(10) 0.238(3) 0.664(2) 0.048(9) Uiso 1 1 d D . . . .
H24B H 0.4236(9) 0.149(3) 0.615(2) 0.046(10) Uiso 1 1 d D . . . .
C25 C 0.36589(8) 0.0885(3) 0.59212(19) 0.0323(6) Uani 1 1 d . . . . .
C26 C 0.35664(9) 0.0054(3) 0.5185(2) 0.0335(6) Uani 1 1 d . . . . .
C27 C 0.32366(11) -0.0757(3) 0.4974(3) 0.0485(8) Uani 1 1 d . . . . .
H27 H 0.318085 -0.130470 0.447482 0.058 Uiso 1 1 calc R U . . .
C28 C 0.29880(11) -0.0775(4) 0.5482(3) 0.0564(10) Uani 1 1 d . . . . .
H28 H 0.276367 -0.133657 0.533514 0.068 Uiso 1 1 calc R U . . .
C29 C 0.30673(10) 0.0025(4) 0.6202(3) 0.0502(9) Uani 1 1 d . . . . .
H29 H 0.289693 0.001705 0.655220 0.060 Uiso 1 1 calc R U . . .
C30 C 0.33918(9) 0.0831(3) 0.6416(2) 0.0408(7) Uani 1 1 d . . . . .
H30 H 0.344015 0.137719 0.691392 0.049 Uiso 1 1 calc R U . . .
C31 C 0.36620(11) -0.0452(3) 0.3769(2) 0.0460(8) Uani 1 1 d . . . . .
H31A H 0.363180 -0.140062 0.381120 0.069 Uiso 1 1 calc R U . . .
H31B H 0.383852 -0.026810 0.342398 0.069 Uiso 1 1 calc R U . . .
H31C H 0.340225 -0.005570 0.348570 0.069 Uiso 1 1 calc R U . . .
C32 C 0.42080(10) -0.0603(3) 0.5091(2) 0.0440(8) Uani 1 1 d . . . . .
H32A H 0.431837 -0.029151 0.569242 0.066 Uiso 1 1 calc R U . . .
H32B H 0.439840 -0.044098 0.477682 0.066 Uiso 1 1 calc R U . . .
H32C H 0.415450 -0.154369 0.509261 0.066 Uiso 1 1 calc 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
Tb1 C15 2.467(3) . ?
Tb1 C24 2.496(3) . ?
Tb1 N2 2.557(2) . ?
Tb1 N1 2.564(2) . ?
Tb1 C1 2.650(2) . ?
Tb1 C13 2.655(3) . ?
Tb1 C2 2.674(2) . ?
Tb1 C8 2.692(3) . ?
Tb1 C7 2.716(2) . ?
Tb1 C25 2.959(3) . ?
Tb1 C26 2.991(3) . ?
N1 C17 1.462(3) . ?
N1 C23 1.475(4) . ?
N1 C22 1.490(3) . ?
N2 C26 1.468(4) . ?
N2 C31 1.481(4) . ?
N2 C32 1.485(4) . ?
C1 C13 1.415(4) . ?
C1 C2 1.420(4) . ?
C1 C14 1.506(4) . ?
C2 C7 1.411(3) . ?
C2 C3 1.499(4) . ?
C3 C4 1.513(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.504(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.532(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.511(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.417(4) . ?
C8 C13 1.412(4) . ?
C8 C9 1.498(14) . ?
C8 C9' 1.545(18) . ?
C9 C10 1.531(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.510(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.524(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.533(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C9' C10' 1.522(16) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10' C11' 1.513(11) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' C12' 1.528(16) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13 1.519(19) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.472(4) . ?
C15 H15A 0.94(3) . ?
C15 H15B 0.94(3) . ?
C16 C17 1.408(4) . ?
C16 C21 1.412(4) . ?
C17 C18 1.392(4) . ?
C18 C19 1.381(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.447(4) . ?
C24 H24A 0.99(3) . ?
C24 H24B 0.97(3) . ?
C25 C26 1.415(4) . ?
C25 C30 1.422(4) . ?
C26 C27 1.388(4) . ?
C27 C28 1.384(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C15 Tb1 C24 132.32(10) . . ?
C15 Tb1 N2 88.59(9) . . ?
C24 Tb1 N2 68.88(9) . . ?
C15 Tb1 N1 68.51(8) . . ?
C24 Tb1 N1 90.63(9) . . ?
N2 Tb1 N1 125.49(8) . . ?
C15 Tb1 C1 100.96(9) . . ?
C24 Tb1 C1 123.37(9) . . ?
N2 Tb1 C1 140.68(8) . . ?
N1 Tb1 C1 93.16(7) . . ?
C15 Tb1 C13 131.90(9) . . ?
C24 Tb1 C13 93.59(10) . . ?
N2 Tb1 C13 127.12(9) . . ?
N1 Tb1 C13 103.15(8) . . ?
C1 Tb1 C13 30.94(9) . . ?
C15 Tb1 C2 88.40(9) . . ?
C24 Tb1 C2 138.73(9) . . ?
N2 Tb1 C2 113.10(8) . . ?
N1 Tb1 C2 114.80(7) . . ?
C1 Tb1 C2 30.93(8) . . ?
C13 Tb1 C2 50.76(8) . . ?
C15 Tb1 C8 137.39(9) . . ?
C24 Tb1 C8 88.30(9) . . ?
N2 Tb1 C8 97.24(8) . . ?
N1 Tb1 C8 133.39(8) . . ?
C1 Tb1 C8 50.90(8) . . ?
C13 Tb1 C8 30.62(9) . . ?
C2 Tb1 C8 50.50(8) . . ?
C15 Tb1 C7 108.03(9) . . ?
C24 Tb1 C7 113.22(9) . . ?
N2 Tb1 C7 90.11(8) . . ?
N1 Tb1 C7 143.24(7) . . ?
C1 Tb1 C7 50.61(8) . . ?
C13 Tb1 C7 50.34(8) . . ?
C2 Tb1 C7 30.34(7) . . ?
C8 Tb1 C7 30.38(8) . . ?
C15 Tb1 C25 104.15(9) . . ?
C24 Tb1 C25 29.23(9) . . ?
N2 Tb1 C25 52.21(8) . . ?
N1 Tb1 C25 85.26(7) . . ?
C1 Tb1 C25 152.25(9) . . ?
C13 Tb1 C25 122.79(9) . . ?
C2 Tb1 C25 159.41(8) . . ?
C8 Tb1 C25 112.69(8) . . ?
C7 Tb1 C25 129.09(8) . . ?
C15 Tb1 C26 86.21(9) . . ?
C24 Tb1 C26 53.54(9) . . ?
N2 Tb1 C26 29.37(8) . . ?
N1 Tb1 C26 97.89(7) . . ?
C1 Tb1 C26 168.47(8) . . ?
C13 Tb1 C26 141.12(9) . . ?
C2 Tb1 C26 142.10(8) . . ?
C8 Tb1 C26 117.97(8) . . ?
C7 Tb1 C26 118.68(8) . . ?
C25 Tb1 C26 27.50(8) . . ?
C17 N1 C23 114.5(2) . . ?
C17 N1 C22 109.5(2) . . ?
C23 N1 C22 108.1(2) . . ?
C17 N1 Tb1 100.58(14) . . ?
C23 N1 Tb1 108.10(16) . . ?
C22 N1 Tb1 116.17(16) . . ?
C26 N2 C31 114.0(3) . . ?
C26 N2 C32 110.7(2) . . ?
C31 N2 C32 107.9(2) . . ?
C26 N2 Tb1 91.91(15) . . ?
C31 N2 Tb1 109.51(17) . . ?
C32 N2 Tb1 122.38(19) . . ?
C13 C1 C2 107.4(2) . . ?
C13 C1 C14 127.3(3) . . ?
C2 C1 C14 124.4(3) . . ?
C13 C1 Tb1 74.71(15) . . ?
C2 C1 Tb1 75.48(14) . . ?
C14 C1 Tb1 124.20(17) . . ?
C7 C2 C1 108.3(2) . . ?
C7 C2 C3 123.1(2) . . ?
C1 C2 C3 128.0(2) . . ?
C7 C2 Tb1 76.44(14) . . ?
C1 C2 Tb1 73.59(14) . . ?
C3 C2 Tb1 123.43(16) . . ?
C2 C3 C4 111.1(2) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 111.7(3) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 112.8(3) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 110.1(2) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C2 C7 C8 108.1(2) . . ?
C2 C7 C6 122.7(2) . . ?
C8 C7 C6 128.5(2) . . ?
C2 C7 Tb1 73.22(14) . . ?
C8 C7 Tb1 73.88(14) . . ?
C6 C7 Tb1 126.25(18) . . ?
C13 C8 C7 107.7(2) . . ?
C13 C8 C9 117.5(7) . . ?
C7 C8 C9 132.6(7) . . ?
C13 C8 C9' 130.9(8) . . ?
C7 C8 C9' 121.3(8) . . ?
C13 C8 Tb1 73.25(14) . . ?
C7 C8 Tb1 75.74(14) . . ?
C9 C8 Tb1 129.5(7) . . ?
C9' C8 Tb1 120.4(7) . . ?
C8 C9 C10 112.4(10) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 112.4(10) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.0(9) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 106.4(11) . . ?
C11 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C10' C9' C8 110.4(12) . . ?
C10' C9' H9'1 109.6 . . ?
C8 C9' H9'1 109.6 . . ?
C10' C9' H9'2 109.6 . . ?
C8 C9' H9'2 109.6 . . ?
H9'1 C9' H9'2 108.1 . . ?
C11' C10' C9' 110.6(13) . . ?
C11' C10' H10C 109.5 . . ?
C9' C10' H10C 109.5 . . ?
C11' C10' H10D 109.5 . . ?
C9' C10' H10D 109.5 . . ?
H10C C10' H10D 108.1 . . ?
C10' C11' C12' 113.3(12) . . ?
C10' C11' H11C 108.9 . . ?
C12' C11' H11C 108.9 . . ?
C10' C11' H11D 108.9 . . ?
C12' C11' H11D 108.9 . . ?
H11C C11' H11D 107.7 . . ?
C13 C12' C11' 112.6(14) . . ?
C13 C12' H12C 109.1 . . ?
C11' C12' H12C 109.1 . . ?
C13 C12' H12D 109.1 . . ?
C11' C12' H12D 109.1 . . ?
H12C C12' H12D 107.8 . . ?
C8 C13 C1 108.6(2) . . ?
C8 C13 C12' 112.9(8) . . ?
C1 C13 C12' 138.5(8) . . ?
C8 C13 C12 128.5(7) . . ?
C1 C13 C12 122.3(7) . . ?
C8 C13 Tb1 76.13(15) . . ?
C1 C13 Tb1 74.35(14) . . ?
C12' C13 Tb1 118.0(9) . . ?
C12 C13 Tb1 122.8(7) . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Tb1 100.98(17) . . ?
C16 C15 H15A 112.4(19) . . ?
Tb1 C15 H15A 98.8(19) . . ?
C16 C15 H15B 112(2) . . ?
Tb1 C15 H15B 123(2) . . ?
H15A C15 H15B 108(3) . . ?
C17 C16 C21 115.8(3) . . ?
C17 C16 C15 121.8(2) . . ?
C21 C16 C15 122.2(3) . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 N1 122.0(3) . . ?
C16 C17 N1 116.3(2) . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 122.1(3) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 Tb1 93.43(18) . . ?
C25 C24 H24A 116(2) . . ?
Tb1 C24 H24A 127(2) . . ?
C25 C24 H24B 116(2) . . ?
Tb1 C24 H24B 97(2) . . ?
H24A C24 H24B 107(3) . . ?
C26 C25 C30 115.5(3) . . ?
C26 C25 C24 122.6(3) . . ?
C30 C25 C24 121.5(3) . . ?
C26 C25 Tb1 77.49(16) . . ?
C30 C25 Tb1 137.05(19) . . ?
C24 C25 Tb1 57.34(15) . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 N2 122.0(3) . . ?
C25 C26 N2 116.7(3) . . ?
C27 C26 Tb1 137.4(2) . . ?
C25 C26 Tb1 75.01(15) . . ?
N2 C26 Tb1 58.72(12) . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 122.7(3) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C13 C1 C2 C7 -0.7(3) . . . . ?
C14 C1 C2 C7 169.0(2) . . . . ?
Tb1 C1 C2 C7 -69.23(17) . . . . ?
C13 C1 C2 C3 -171.6(2) . . . . ?
C14 C1 C2 C3 -1.8(4) . . . . ?
Tb1 C1 C2 C3 119.9(3) . . . . ?
C13 C1 C2 Tb1 68.51(17) . . . . ?
C14 C1 C2 Tb1 -121.8(2) . . . . ?
C7 C2 C3 C4 14.6(4) . . . . ?
C1 C2 C3 C4 -175.8(3) . . . . ?
Tb1 C2 C3 C4 -80.8(3) . . . . ?
C2 C3 C4 C5 -45.7(4) . . . . ?
C3 C4 C5 C6 63.7(4) . . . . ?
C4 C5 C6 C7 -44.7(4) . . . . ?
C1 C2 C7 C8 1.1(3) . . . . ?
C3 C2 C7 C8 172.5(2) . . . . ?
Tb1 C2 C7 C8 -66.21(18) . . . . ?
C1 C2 C7 C6 -170.0(2) . . . . ?
C3 C2 C7 C6 1.4(4) . . . . ?
Tb1 C2 C7 C6 122.7(2) . . . . ?
C1 C2 C7 Tb1 67.32(17) . . . . ?
C3 C2 C7 Tb1 -121.3(2) . . . . ?
C5 C6 C7 C2 13.2(4) . . . . ?
C5 C6 C7 C8 -155.9(3) . . . . ?
C5 C6 C7 Tb1 105.9(3) . . . . ?
C2 C7 C8 C13 -1.1(3) . . . . ?
C6 C7 C8 C13 169.3(3) . . . . ?
Tb1 C7 C8 C13 -66.84(18) . . . . ?
C2 C7 C8 C9 -163.1(9) . . . . ?
C6 C7 C8 C9 7.3(10) . . . . ?
Tb1 C7 C8 C9 131.1(9) . . . . ?
C2 C7 C8 C9' -177.1(9) . . . . ?
C6 C7 C8 C9' -6.7(9) . . . . ?
Tb1 C7 C8 C9' 117.2(9) . . . . ?
C2 C7 C8 Tb1 65.77(17) . . . . ?
C6 C7 C8 Tb1 -123.8(3) . . . . ?
C13 C8 C9 C10 17.3(12) . . . . ?
C7 C8 C9 C10 178.0(7) . . . . ?
Tb1 C8 C9 C10 -73.1(11) . . . . ?
C8 C9 C10 C11 -47.6(15) . . . . ?
C9 C10 C11 C12 66.4(16) . . . . ?
C10 C11 C12 C13 -48.7(15) . . . . ?
C13 C8 C9' C10' 5.5(17) . . . . ?
C7 C8 C9' C10' -179.5(9) . . . . ?
Tb1 C8 C9' C10' -88.2(12) . . . . ?
C8 C9' C10' C11' -33.9(19) . . . . ?
C9' C10' C11' C12' 62(2) . . . . ?
C10' C11' C12' C13 -57(2) . . . . ?
C7 C8 C13 C1 0.6(3) . . . . ?
C9 C8 C13 C1 165.8(8) . . . . ?
C9' C8 C13 C1 176.1(10) . . . . ?
Tb1 C8 C13 C1 -67.90(18) . . . . ?
C7 C8 C13 C12' -176.6(10) . . . . ?
C9' C8 C13 C12' -1.1(13) . . . . ?
Tb1 C8 C13 C12' 114.9(10) . . . . ?
C7 C8 C13 C12 -170.4(9) . . . . ?
C9 C8 C13 C12 -5.3(11) . . . . ?
Tb1 C8 C13 C12 121.0(9) . . . . ?
C7 C8 C13 Tb1 68.52(18) . . . . ?
C9 C8 C13 Tb1 -126.3(8) . . . . ?
C9' C8 C13 Tb1 -116.0(10) . . . . ?
C2 C1 C13 C8 0.1(3) . . . . ?
C14 C1 C13 C8 -169.3(2) . . . . ?
Tb1 C1 C13 C8 69.09(18) . . . . ?
C2 C1 C13 C12' 176.2(14) . . . . ?
C14 C1 C13 C12' 6.8(14) . . . . ?
Tb1 C1 C13 C12' -114.8(14) . . . . ?
C2 C1 C13 C12 171.8(8) . . . . ?
C14 C1 C13 C12 2.4(9) . . . . ?
Tb1 C1 C13 C12 -119.2(8) . . . . ?
C2 C1 C13 Tb1 -69.03(17) . . . . ?
C14 C1 C13 Tb1 121.6(3) . . . . ?
C11' C12' C13 C8 25.5(16) . . . . ?
C11' C12' C13 C1 -150.5(8) . . . . ?
C11' C12' C13 Tb1 111.4(13) . . . . ?
C11 C12 C13 C8 20.8(13) . . . . ?
C11 C12 C13 C1 -149.2(7) . . . . ?
C11 C12 C13 Tb1 119.3(10) . . . . ?
Tb1 C15 C16 C17 -40.4(3) . . . . ?
Tb1 C15 C16 C21 135.3(2) . . . . ?
C21 C16 C17 C18 2.4(4) . . . . ?
C15 C16 C17 C18 178.4(2) . . . . ?
C21 C16 C17 N1 -177.3(2) . . . . ?
C15 C16 C17 N1 -1.3(3) . . . . ?
C23 N1 C17 C18 -23.8(3) . . . . ?
C22 N1 C17 C18 97.7(3) . . . . ?
Tb1 N1 C17 C18 -139.4(2) . . . . ?
C23 N1 C17 C16 155.9(2) . . . . ?
C22 N1 C17 C16 -82.5(3) . . . . ?
Tb1 N1 C17 C16 40.3(2) . . . . ?
C16 C17 C18 C19 -2.1(4) . . . . ?
N1 C17 C18 C19 177.6(2) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C21 1.6(5) . . . . ?
C19 C20 C21 C16 -1.3(5) . . . . ?
C17 C16 C21 C20 -0.8(4) . . . . ?
C15 C16 C21 C20 -176.7(3) . . . . ?
Tb1 C24 C25 C26 44.3(3) . . . . ?
Tb1 C24 C25 C30 -128.8(2) . . . . ?
C30 C25 C26 C27 -0.3(4) . . . . ?
C24 C25 C26 C27 -173.9(3) . . . . ?
Tb1 C25 C26 C27 -136.8(3) . . . . ?
C30 C25 C26 N2 179.0(2) . . . . ?
C24 C25 C26 N2 5.5(4) . . . . ?
Tb1 C25 C26 N2 42.6(2) . . . . ?
C30 C25 C26 Tb1 136.5(2) . . . . ?
C24 C25 C26 Tb1 -37.0(2) . . . . ?
C31 N2 C26 C27 17.1(4) . . . . ?
C32 N2 C26 C27 -104.7(3) . . . . ?
Tb1 N2 C26 C27 129.5(3) . . . . ?
C31 N2 C26 C25 -162.2(2) . . . . ?
C32 N2 C26 C25 75.9(3) . . . . ?
Tb1 N2 C26 C25 -49.9(2) . . . . ?
C31 N2 C26 Tb1 -112.4(2) . . . . ?
C32 N2 C26 Tb1 125.8(2) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
N2 C26 C27 C28 -179.4(3) . . . . ?
Tb1 C26 C27 C28 -102.4(4) . . . . ?
C26 C27 C28 C29 0.4(5) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 C25 -0.2(5) . . . . ?
C26 C25 C30 C29 0.5(4) . . . . ?
C24 C25 C30 C29 174.1(3) . . . . ?
Tb1 C25 C30 C29 99.7(4) . . . . ?

_refine_diff_density_max         0.664
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_mo_211201a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2393173'
loop_
_audit_author_name
_audit_author_address
OHF-Sc-Er
;Shanghai university
China
;
_audit_update_record             
;
2024-10-23 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H43 Er N2'
_chemical_formula_weight         622.94

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'
Er Er -0.2586 4.9576 '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'

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

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

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

_cell_length_a                   35.403(3)
_cell_length_b                   10.1885(10)
_cell_length_c                   16.1303(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.195(2)
_cell_angle_gamma                90
_cell_volume                     5527.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.26

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             2536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.059
_shelx_estimated_absorpt_T_min   0.527
_shelx_estimated_absorpt_T_max   0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61719
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.372
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5671
_reflns_number_gt                4863
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0128P)²+24.9650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5671
_refine_ls_number_parameters     374
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.37974(2) 0.26097(2) 0.45572(2) 0.01860(5) Uani 1 1 d . . . . .
N1 N 0.32457(9) 0.4016(3) 0.47613(19) 0.0249(7) Uani 1 1 d . . . . .
N2 N 0.38233(10) 0.0142(3) 0.4637(2) 0.0326(7) Uani 1 1 d . . . . .
C1 C 0.41359(11) 0.4617(3) 0.4068(2) 0.0249(8) Uani 1 1 d . . . . .
C2 C 0.41485(10) 0.3601(3) 0.3474(2) 0.0208(7) Uani 1 1 d . . . . .
C3 C 0.39689(12) 0.3599(4) 0.2500(2) 0.0300(8) Uani 1 1 d . . . . .
H3A H 0.409226 0.430229 0.224845 0.036 Uiso 1 1 calc R U . . .
H3B H 0.368066 0.378517 0.234455 0.036 Uiso 1 1 calc R U . . .
C4 C 0.40296(15) 0.2294(5) 0.2118(3) 0.0474(11) Uani 1 1 d . . . . .
H4A H 0.384231 0.164389 0.222470 0.057 Uiso 1 1 calc R U . . .
H4B H 0.396940 0.238753 0.147856 0.057 Uiso 1 1 calc R U . . .
C5 C 0.44485(15) 0.1798(5) 0.2506(3) 0.0477(12) Uani 1 1 d . . . . .
H5A H 0.463526 0.245781 0.240686 0.057 Uiso 1 1 calc R U . . .
H5B H 0.448038 0.098141 0.220230 0.057 Uiso 1 1 calc R U . . .
C6 C 0.45572(13) 0.1523(4) 0.3486(3) 0.0347(9) Uani 1 1 d . . . . .
H6A H 0.443257 0.068995 0.358018 0.042 Uiso 1 1 calc R U . . .
H6B H 0.484910 0.142768 0.373775 0.042 Uiso 1 1 calc R U . . .
C7 C 0.44162(10) 0.2629(4) 0.3937(2) 0.0243(7) Uani 1 1 d . . . . .
C8 C 0.45663(11) 0.3030(4) 0.4822(2) 0.0270(8) Uani 1 1 d D . . . .
C9 C 0.4913(7) 0.263(2) 0.5582(14) 0.028(4) Uani 0.49(4) 1 d . U P A 1
H9A H 0.515737 0.269328 0.541075 0.033 Uiso 0.49(4) 1 calc R U P A 1
H9B H 0.487889 0.170383 0.572305 0.033 Uiso 0.49(4) 1 calc R U P A 1
C10 C 0.4969(5) 0.345(3) 0.6392(11) 0.034(4) Uani 0.49(4) 1 d . U P A 1
H10A H 0.477737 0.314169 0.668624 0.040 Uiso 0.49(4) 1 calc R U P A 1
H10B H 0.523976 0.328805 0.679588 0.040 Uiso 0.49(4) 1 calc R U P A 1
C11 C 0.4914(6) 0.489(3) 0.6231(14) 0.036(4) Uani 0.49(4) 1 d . U P A 1
H11A H 0.510455 0.519437 0.593604 0.043 Uiso 0.49(4) 1 calc R U P A 1
H11B H 0.497724 0.534592 0.679923 0.043 Uiso 0.49(4) 1 calc R U P A 1
C12 C 0.4490(7) 0.526(2) 0.5670(13) 0.029(3) Uani 0.49(4) 1 d . U P A 1
H12A H 0.448054 0.617296 0.545330 0.035 Uiso 0.49(4) 1 calc R U P A 1
H12B H 0.430023 0.517036 0.600547 0.035 Uiso 0.49(4) 1 calc R U P A 1
C9' C 0.4900(7) 0.224(2) 0.5485(13) 0.031(4) Uani 0.51(4) 1 d D U P A 2
H9'1 H 0.481367 0.132380 0.551363 0.037 Uiso 0.51(4) 1 calc R U P A 2
H9'2 H 0.514212 0.223726 0.530319 0.037 Uiso 0.51(4) 1 calc R U P A 2
C10' C 0.4986(6) 0.290(3) 0.6382(11) 0.034(4) Uani 0.51(4) 1 d D U P A 2
H10C H 0.479017 0.260237 0.666370 0.041 Uiso 0.51(4) 1 calc R U P A 2
H10D H 0.525432 0.264392 0.675968 0.041 Uiso 0.51(4) 1 calc R U P A 2
C11' C 0.4966(5) 0.438(3) 0.6295(12) 0.035(4) Uani 0.51(4) 1 d D U P A 2
H11C H 0.515606 0.467103 0.599409 0.042 Uiso 0.51(4) 1 calc R U P A 2
H11D H 0.504759 0.477602 0.688354 0.042 Uiso 0.51(4) 1 calc R U P A 2
C12' C 0.4551(6) 0.486(2) 0.5786(12) 0.027(3) Uani 0.51(4) 1 d D U P A 2
H12C H 0.436758 0.465054 0.612186 0.033 Uiso 0.51(4) 1 calc R U P A 2
H12D H 0.455755 0.582283 0.572449 0.033 Uiso 0.51(4) 1 calc R U P A 2
C13 C 0.43944(12) 0.4251(4) 0.4896(2) 0.0297(9) Uani 1 1 d D . . . .
C14 C 0.39444(13) 0.5932(4) 0.3794(3) 0.0406(11) Uani 1 1 d . . . . .
H14A H 0.412736 0.649826 0.361043 0.061 Uiso 1 1 calc R U . . .
H14B H 0.388204 0.633858 0.428640 0.061 Uiso 1 1 calc R U . . .
H14C H 0.369889 0.581541 0.330690 0.061 Uiso 1 1 calc R U . . .
C15 C 0.31975(11) 0.2387(4) 0.3321(2) 0.0277(8) Uani 1 1 d D . . . .
H15A H 0.3025(11) 0.187(3) 0.356(2) 0.023(10) Uiso 1 1 d D . . . .
H15B H 0.3205(12) 0.202(4) 0.278(2) 0.028(10) Uiso 1 1 d D . . . .
C16 C 0.30548(10) 0.3762(4) 0.3184(2) 0.0255(8) Uani 1 1 d . . . . .
C17 C 0.30783(10) 0.4598(3) 0.3889(2) 0.0237(7) Uani 1 1 d . . . . .
C18 C 0.29557(12) 0.5888(4) 0.3767(3) 0.0355(9) Uani 1 1 d . . . . .
H18 H 0.296615 0.641992 0.425755 0.043 Uiso 1 1 calc R U . . .
C19 C 0.28181(13) 0.6411(5) 0.2939(4) 0.0486(13) Uani 1 1 d . . . . .
H19 H 0.273573 0.730189 0.285753 0.058 Uiso 1 1 calc R U . . .
C20 C 0.28010(13) 0.5631(5) 0.2233(3) 0.0501(13) Uani 1 1 d . . . . .
H20 H 0.271088 0.599169 0.166134 0.060 Uiso 1 1 calc R U . . .
C21 C 0.29137(12) 0.4326(4) 0.2345(3) 0.0360(9) Uani 1 1 d . . . . .
H21 H 0.289565 0.380002 0.184784 0.043 Uiso 1 1 calc R U . . .
C22 C 0.29302(12) 0.3290(4) 0.4992(3) 0.0333(9) Uani 1 1 d . . . . .
H22A H 0.271411 0.389392 0.498802 0.050 Uiso 1 1 calc R U . . .
H22B H 0.304086 0.290771 0.557542 0.050 Uiso 1 1 calc R U . . .
H22C H 0.282690 0.258889 0.456580 0.050 Uiso 1 1 calc R U . . .
C23 C 0.34138(13) 0.4988(4) 0.5456(3) 0.0396(10) Uani 1 1 d . . . . .
H23A H 0.361597 0.551155 0.530832 0.059 Uiso 1 1 calc R U . . .
H23B H 0.353545 0.453162 0.601012 0.059 Uiso 1 1 calc R U . . .
H23C H 0.320159 0.556559 0.551075 0.059 Uiso 1 1 calc R U . . .
C24 C 0.39564(13) 0.1883(4) 0.6078(3) 0.0354(9) Uani 1 1 d D . . . .
H24A H 0.3971(13) 0.242(4) 0.660(2) 0.041(12) Uiso 1 1 d D . . . .
H24B H 0.4217(12) 0.157(5) 0.611(3) 0.053(14) Uiso 1 1 d D . . . .
C25 C 0.36434(12) 0.0894(4) 0.5904(3) 0.0321(9) Uani 1 1 d . . . . .
C26 C 0.35565(13) 0.0058(4) 0.5168(3) 0.0342(9) Uani 1 1 d . . . . .
C27 C 0.32302(15) -0.0778(4) 0.4969(3) 0.0471(12) Uani 1 1 d . . . . .
H27 H 0.317851 -0.133489 0.447417 0.057 Uiso 1 1 calc R U . . .
C28 C 0.29798(15) -0.0817(5) 0.5474(4) 0.0563(14) Uani 1 1 d . . . . .
H28 H 0.275658 -0.138835 0.532695 0.068 Uiso 1 1 calc R U . . .
C29 C 0.30592(14) -0.0012(5) 0.6197(3) 0.0501(13) Uani 1 1 d . . . . .
H29 H 0.289091 -0.003996 0.655470 0.060 Uiso 1 1 calc R U . . .
C30 C 0.33765(13) 0.0822(4) 0.6404(3) 0.0401(10) Uani 1 1 d . . . . .
H30 H 0.342083 0.137492 0.690016 0.048 Uiso 1 1 calc R U . . .
C31 C 0.36556(16) -0.0439(4) 0.3755(3) 0.0441(11) Uani 1 1 d . . . . .
H31A H 0.363611 -0.139357 0.380576 0.066 Uiso 1 1 calc R U . . .
H31B H 0.382952 -0.023439 0.340389 0.066 Uiso 1 1 calc R U . . .
H31C H 0.339047 -0.007415 0.347178 0.066 Uiso 1 1 calc R U . . .
C32 C 0.42048(14) -0.0555(4) 0.5080(3) 0.0456(12) Uani 1 1 d . . . . .
H32A H 0.431263 -0.024230 0.568218 0.068 Uiso 1 1 calc R U . . .
H32B H 0.439622 -0.037899 0.476659 0.068 Uiso 1 1 calc R U . . .
H32C H 0.415541 -0.150170 0.508042 0.068 Uiso 1 1 calc 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
Er1 C15 2.427(4) . ?
Er1 C24 2.453(4) . ?
Er1 N2 2.517(3) . ?
Er1 N1 2.526(3) . ?
Er1 C1 2.614(3) . ?
Er1 C13 2.616(4) . ?
Er1 C2 2.641(3) . ?
Er1 C8 2.655(4) . ?
Er1 C7 2.678(3) . ?
Er1 C25 2.969(4) . ?
Er1 C26 2.997(4) . ?
N1 C17 1.470(5) . ?
N1 C23 1.474(5) . ?
N1 C22 1.481(5) . ?
N2 C26 1.463(5) . ?
N2 C31 1.483(5) . ?
N2 C32 1.496(5) . ?
C1 C13 1.413(5) . ?
C1 C2 1.420(5) . ?
C1 C14 1.504(5) . ?
C2 C7 1.413(5) . ?
C2 C3 1.500(5) . ?
C3 C4 1.509(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.506(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.531(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.508(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.419(5) . ?
C8 C13 1.406(5) . ?
C8 C9 1.49(2) . ?
C8 C9' 1.55(2) . ?
C9 C10 1.51(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.494(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.54(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.571(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C9' C10' 1.539(16) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10' C11' 1.507(12) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' C12' 1.522(16) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13 1.502(17) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.482(5) . ?
C15 H15A 0.98(3) . ?
C15 H15B 0.96(3) . ?
C16 C17 1.403(5) . ?
C16 C21 1.410(5) . ?
C17 C18 1.378(5) . ?
C18 C19 1.378(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.458(6) . ?
C24 H24A 0.99(3) . ?
C24 H24B 0.96(4) . ?
C25 C26 1.415(6) . ?
C25 C30 1.423(6) . ?
C26 C27 1.390(6) . ?
C27 C28 1.379(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.365(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C15 Er1 C24 131.43(14) . . ?
C15 Er1 N2 87.53(12) . . ?
C24 Er1 N2 69.79(13) . . ?
C15 Er1 N1 69.28(11) . . ?
C24 Er1 N1 89.21(13) . . ?
N2 Er1 N1 125.27(11) . . ?
C15 Er1 C1 101.03(12) . . ?
C24 Er1 C1 123.65(13) . . ?
N2 Er1 C1 141.61(11) . . ?
N1 Er1 C1 92.37(10) . . ?
C15 Er1 C13 132.38(13) . . ?
C24 Er1 C13 93.78(14) . . ?
N2 Er1 C13 127.85(12) . . ?
N1 Er1 C13 102.56(11) . . ?
C1 Er1 C13 31.35(12) . . ?
C15 Er1 C2 87.96(12) . . ?
C24 Er1 C2 140.21(13) . . ?
N2 Er1 C2 113.48(11) . . ?
N1 Er1 C2 114.33(10) . . ?
C1 Er1 C2 31.36(10) . . ?
C13 Er1 C2 51.45(11) . . ?
C15 Er1 C8 137.51(12) . . ?
C24 Er1 C8 89.09(13) . . ?
N2 Er1 C8 97.67(12) . . ?
N1 Er1 C8 133.10(11) . . ?
C1 Er1 C8 51.60(12) . . ?
C13 Er1 C8 30.94(12) . . ?
C2 Er1 C8 51.25(11) . . ?
C15 Er1 C7 107.57(12) . . ?
C24 Er1 C7 114.63(13) . . ?
N2 Er1 C7 90.29(11) . . ?
N1 Er1 C7 143.21(10) . . ?
C1 Er1 C7 51.38(11) . . ?
C13 Er1 C7 51.04(11) . . ?
C2 Er1 C7 30.79(10) . . ?
C8 Er1 C7 30.87(10) . . ?
C15 Er1 C25 103.45(12) . . ?
C24 Er1 C25 29.28(13) . . ?
N2 Er1 C25 52.19(11) . . ?
N1 Er1 C25 84.98(10) . . ?
C1 Er1 C25 152.60(12) . . ?
C13 Er1 C25 123.00(12) . . ?
C2 Er1 C25 160.28(11) . . ?
C8 Er1 C25 112.98(11) . . ?
C7 Er1 C25 129.53(11) . . ?
C15 Er1 C26 85.59(12) . . ?
C24 Er1 C26 53.81(13) . . ?
N2 Er1 C26 29.15(11) . . ?
N1 Er1 C26 97.95(11) . . ?
C1 Er1 C26 169.22(11) . . ?
C13 Er1 C26 141.29(12) . . ?
C2 Er1 C26 142.23(11) . . ?
C8 Er1 C26 118.01(12) . . ?
C7 Er1 C26 118.63(11) . . ?
C25 Er1 C26 27.44(11) . . ?
C17 N1 C23 113.8(3) . . ?
C17 N1 C22 109.4(3) . . ?
C23 N1 C22 107.5(3) . . ?
C17 N1 Er1 101.62(19) . . ?
C23 N1 Er1 109.6(2) . . ?
C22 N1 Er1 115.1(2) . . ?
C26 N2 C31 113.6(4) . . ?
C26 N2 C32 110.1(3) . . ?
C31 N2 C32 107.4(3) . . ?
C26 N2 Er1 93.9(2) . . ?
C31 N2 Er1 110.7(2) . . ?
C32 N2 Er1 120.8(3) . . ?
C13 C1 C2 107.3(3) . . ?
C13 C1 C14 127.8(3) . . ?
C2 C1 C14 123.8(4) . . ?
C13 C1 Er1 74.4(2) . . ?
C2 C1 Er1 75.36(19) . . ?
C14 C1 Er1 125.3(2) . . ?
C7 C2 C1 108.2(3) . . ?
C7 C2 C3 123.2(3) . . ?
C1 C2 C3 128.0(3) . . ?
C7 C2 Er1 76.06(19) . . ?
C1 C2 Er1 73.28(19) . . ?
C3 C2 Er1 124.0(2) . . ?
C2 C3 C4 111.2(3) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 111.9(4) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 112.9(4) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 110.3(3) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C2 C7 C8 108.0(3) . . ?
C2 C7 C6 122.5(3) . . ?
C8 C7 C6 128.6(3) . . ?
C2 C7 Er1 73.15(19) . . ?
C8 C7 Er1 73.69(19) . . ?
C6 C7 Er1 127.4(3) . . ?
C13 C8 C7 107.7(3) . . ?
C13 C8 C9 115.8(10) . . ?
C7 C8 C9 134.6(10) . . ?
C13 C8 C9' 131.1(9) . . ?
C7 C8 C9' 120.8(9) . . ?
C13 C8 Er1 73.0(2) . . ?
C7 C8 Er1 75.4(2) . . ?
C9 C8 Er1 128.8(10) . . ?
C9' C8 Er1 123.4(10) . . ?
C8 C9 C10 114.6(15) . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 114.5(14) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 113.3(13) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 103.5(13) . . ?
C11 C12 H12A 111.1 . . ?
C13 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
C13 C12 H12B 111.1 . . ?
H12A C12 H12B 109.0 . . ?
C10' C9' C8 108.0(13) . . ?
C10' C9' H9'1 110.1 . . ?
C8 C9' H9'1 110.1 . . ?
C10' C9' H9'2 110.1 . . ?
C8 C9' H9'2 110.1 . . ?
H9'1 C9' H9'2 108.4 . . ?
C11' C10' C9' 111.0(13) . . ?
C11' C10' H10C 109.4 . . ?
C9' C10' H10C 109.4 . . ?
C11' C10' H10D 109.4 . . ?
C9' C10' H10D 109.4 . . ?
H10C C10' H10D 108.0 . . ?
C10' C11' C12' 112.3(13) . . ?
C10' C11' H11C 109.1 . . ?
C12' C11' H11C 109.1 . . ?
C10' C11' H11D 109.1 . . ?
C12' C11' H11D 109.1 . . ?
H11C C11' H11D 107.9 . . ?
C13 C12' C11' 112.9(12) . . ?
C13 C12' H12C 109.0 . . ?
C11' C12' H12C 109.0 . . ?
C13 C12' H12D 109.0 . . ?
C11' C12' H12D 109.0 . . ?
H12C C12' H12D 107.8 . . ?
C8 C13 C1 108.9(3) . . ?
C8 C13 C12' 113.8(9) . . ?
C1 C13 C12' 137.1(9) . . ?
C8 C13 C12 130.9(10) . . ?
C1 C13 C12 119.6(9) . . ?
C8 C13 Er1 76.1(2) . . ?
C1 C13 Er1 74.3(2) . . ?
C12' C13 Er1 119.7(8) . . ?
C12 C13 Er1 123.0(8) . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Er1 101.8(2) . . ?
C16 C15 H15A 110(2) . . ?
Er1 C15 H15A 103(2) . . ?
C16 C15 H15B 110(2) . . ?
Er1 C15 H15B 121(2) . . ?
H15A C15 H15B 110(3) . . ?
C17 C16 C21 116.4(4) . . ?
C17 C16 C15 121.4(3) . . ?
C21 C16 C15 122.1(4) . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 N1 122.4(3) . . ?
C16 C17 N1 115.8(3) . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 121.2(4) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 Er1 95.3(2) . . ?
C25 C24 H24A 112(3) . . ?
Er1 C24 H24A 128(3) . . ?
C25 C24 H24B 116(3) . . ?
Er1 C24 H24B 94(3) . . ?
H24A C24 H24B 110(4) . . ?
C26 C25 C30 115.8(4) . . ?
C26 C25 C24 122.0(4) . . ?
C30 C25 C24 121.7(4) . . ?
C26 C25 Er1 77.4(2) . . ?
C30 C25 Er1 138.7(3) . . ?
C24 C25 Er1 55.4(2) . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 N2 122.9(4) . . ?
C25 C26 N2 116.5(4) . . ?
C27 C26 Er1 139.2(3) . . ?
C25 C26 Er1 75.2(2) . . ?
N2 C26 Er1 56.94(17) . . ?
C28 C27 C26 121.5(5) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 118.9(5) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 122.3(5) . . ?
C29 C30 H30 118.8 . . ?
C25 C30 H30 118.8 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C13 C1 C2 C7 -0.6(4) . . . . ?
C14 C1 C2 C7 168.3(3) . . . . ?
Er1 C1 C2 C7 -68.7(2) . . . . ?
C13 C1 C2 C3 -171.4(3) . . . . ?
C14 C1 C2 C3 -2.6(6) . . . . ?
Er1 C1 C2 C3 120.4(4) . . . . ?
C13 C1 C2 Er1 68.1(2) . . . . ?
C14 C1 C2 Er1 -123.0(3) . . . . ?
C7 C2 C3 C4 13.7(5) . . . . ?
C1 C2 C3 C4 -176.6(4) . . . . ?
Er1 C2 C3 C4 -81.7(4) . . . . ?
C2 C3 C4 C5 -45.1(5) . . . . ?
C3 C4 C5 C6 63.3(5) . . . . ?
C4 C5 C6 C7 -44.6(5) . . . . ?
C1 C2 C7 C8 0.8(4) . . . . ?
C3 C2 C7 C8 172.2(3) . . . . ?
Er1 C2 C7 C8 -66.0(2) . . . . ?
C1 C2 C7 C6 -169.1(3) . . . . ?
C3 C2 C7 C6 2.3(5) . . . . ?
Er1 C2 C7 C6 124.0(3) . . . . ?
C1 C2 C7 Er1 66.8(2) . . . . ?
C3 C2 C7 Er1 -121.8(3) . . . . ?
C5 C6 C7 C2 12.8(5) . . . . ?
C5 C6 C7 C8 -154.9(4) . . . . ?
C5 C6 C7 Er1 106.0(4) . . . . ?
C2 C7 C8 C13 -0.8(4) . . . . ?
C6 C7 C8 C13 168.4(4) . . . . ?
Er1 C7 C8 C13 -66.4(2) . . . . ?
C2 C7 C8 C9 -163.6(14) . . . . ?
C6 C7 C8 C9 5.5(15) . . . . ?
Er1 C7 C8 C9 130.7(14) . . . . ?
C2 C7 C8 C9' -173.9(12) . . . . ?
C6 C7 C8 C9' -4.7(13) . . . . ?
Er1 C7 C8 C9' 120.5(12) . . . . ?
C2 C7 C8 Er1 65.6(2) . . . . ?
C6 C7 C8 Er1 -125.2(4) . . . . ?
C13 C8 C9 C10 13(2) . . . . ?
C7 C8 C9 C10 175.0(11) . . . . ?
Er1 C8 C9 C10 -75.2(17) . . . . ?
C8 C9 C10 C11 -43(2) . . . . ?
C9 C10 C11 C12 63(2) . . . . ?
C10 C11 C12 C13 -47(2) . . . . ?
C13 C8 C9' C10' 10(2) . . . . ?
C7 C8 C9' C10' -178.5(11) . . . . ?
Er1 C8 C9' C10' -86.1(15) . . . . ?
C8 C9' C10' C11' -38(2) . . . . ?
C9' C10' C11' C12' 64(2) . . . . ?
C10' C11' C12' C13 -56.1(19) . . . . ?
C7 C8 C13 C1 0.4(4) . . . . ?
C9 C8 C13 C1 166.9(11) . . . . ?
C9' C8 C13 C1 172.5(14) . . . . ?
Er1 C8 C13 C1 -67.7(3) . . . . ?
C7 C8 C13 C12' -175.2(9) . . . . ?
C9' C8 C13 C12' -3.1(16) . . . . ?
Er1 C8 C13 C12' 116.7(9) . . . . ?
C7 C8 C13 C12 -170.1(11) . . . . ?
C9 C8 C13 C12 -3.6(16) . . . . ?
Er1 C8 C13 C12 121.8(11) . . . . ?
C7 C8 C13 Er1 68.1(3) . . . . ?
C9 C8 C13 Er1 -125.4(11) . . . . ?
C9' C8 C13 Er1 -119.8(14) . . . . ?
C2 C1 C13 C8 0.1(4) . . . . ?
C14 C1 C13 C8 -168.2(4) . . . . ?
Er1 C1 C13 C8 68.9(3) . . . . ?
C2 C1 C13 C12' 174.2(12) . . . . ?
C14 C1 C13 C12' 5.9(13) . . . . ?
Er1 C1 C13 C12' -117.0(12) . . . . ?
C2 C1 C13 C12 171.9(10) . . . . ?
C14 C1 C13 C12 3.6(11) . . . . ?
Er1 C1 C13 C12 -119.3(10) . . . . ?
C2 C1 C13 Er1 -68.8(2) . . . . ?
C14 C1 C13 Er1 122.9(4) . . . . ?
C11' C12' C13 C8 24.5(15) . . . . ?
C11' C12' C13 C1 -149.4(9) . . . . ?
C11' C12' C13 Er1 111.6(13) . . . . ?
C11 C12 C13 C8 19.9(18) . . . . ?
C11 C12 C13 C1 -149.8(10) . . . . ?
C11 C12 C13 Er1 120.5(13) . . . . ?
Er1 C15 C16 C17 -39.5(4) . . . . ?
Er1 C15 C16 C21 136.2(3) . . . . ?
C21 C16 C17 C18 2.4(5) . . . . ?
C15 C16 C17 C18 178.3(3) . . . . ?
C21 C16 C17 N1 -176.9(3) . . . . ?
C15 C16 C17 N1 -1.0(5) . . . . ?
C23 N1 C17 C18 -22.6(5) . . . . ?
C22 N1 C17 C18 97.6(4) . . . . ?
Er1 N1 C17 C18 -140.3(3) . . . . ?
C23 N1 C17 C16 156.6(3) . . . . ?
C22 N1 C17 C16 -83.1(4) . . . . ?
Er1 N1 C17 C16 39.0(3) . . . . ?
C16 C17 C18 C19 -2.3(6) . . . . ?
N1 C17 C18 C19 176.9(4) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C21 1.1(7) . . . . ?
C19 C20 C21 C16 -1.0(7) . . . . ?
C17 C16 C21 C20 -0.7(6) . . . . ?
C15 C16 C21 C20 -176.6(4) . . . . ?
Er1 C24 C25 C26 41.9(4) . . . . ?
Er1 C24 C25 C30 -130.3(3) . . . . ?
C30 C25 C26 C27 -0.6(6) . . . . ?
C24 C25 C26 C27 -173.2(4) . . . . ?
Er1 C25 C26 C27 -138.9(4) . . . . ?
C30 C25 C26 N2 178.7(3) . . . . ?
C24 C25 C26 N2 6.1(5) . . . . ?
Er1 C25 C26 N2 40.4(3) . . . . ?
C30 C25 C26 Er1 138.4(3) . . . . ?
C24 C25 C26 Er1 -34.3(3) . . . . ?
C31 N2 C26 C27 16.4(5) . . . . ?
C32 N2 C26 C27 -104.2(5) . . . . ?
Er1 N2 C26 C27 130.9(4) . . . . ?
C31 N2 C26 C25 -162.9(3) . . . . ?
C32 N2 C26 C25 76.5(4) . . . . ?
Er1 N2 C26 C25 -48.3(3) . . . . ?
C31 N2 C26 Er1 -114.6(3) . . . . ?
C32 N2 C26 Er1 124.9(3) . . . . ?
C25 C26 C27 C28 0.4(7) . . . . ?
N2 C26 C27 C28 -178.8(4) . . . . ?
Er1 C26 C27 C28 -103.0(6) . . . . ?
C26 C27 C28 C29 -0.6(7) . . . . ?
C27 C28 C29 C30 0.9(7) . . . . ?
C28 C29 C30 C25 -1.1(7) . . . . ?
C26 C25 C30 C29 0.9(6) . . . . ?
C24 C25 C30 C29 173.5(4) . . . . ?
Er1 C25 C30 C29 101.5(5) . . . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.100



