# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_3_sq
_database_code_depnum_ccdc_archive 'CCDC 2024976'
loop_
_audit_author_name
_audit_author_address
'xiao yuyuan'
;Peking University
China
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 N6 Y'
_chemical_formula_weight         641.62

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.8073(3)
_cell_length_b                   12.9441(3)
_cell_length_c                   14.0830(3)
_cell_angle_alpha                107.963(2)
_cell_angle_beta                 111.214(2)
_cell_angle_gamma                92.013(2)
_cell_volume                     1722.98(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    10674
_cell_measurement_theta_min      2.4480
_cell_measurement_theta_max      29.2890

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             666
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.724
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.63669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21520
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.424
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7877
_reflns_number_gt                6947
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0507P)²+0.3543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7877
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Y1 Y 0.62010(2) 0.63108(2) 0.32592(2) 0.01871(6) Uani 1 1 d . . . . .
N1 N 0.38760(14) 0.53486(12) 0.22114(12) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.61108(15) 0.43177(12) 0.27484(12) 0.0210(3) Uani 1 1 d . . . . .
N3 N 0.82409(15) 0.67071(12) 0.30928(12) 0.0214(3) Uani 1 1 d . . . . .
N4 N 0.80015(15) 0.68269(12) 0.49785(12) 0.0222(3) Uani 1 1 d . . . . .
N5 N 0.59109(15) 0.77225(12) 0.24945(12) 0.0217(3) Uani 1 1 d . . . . .
N6 N 0.56694(15) 0.78583(12) 0.43795(12) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.2885(2) 0.70580(17) 0.2306(2) 0.0402(5) Uani 1 1 d . . . . .
H1A H 0.3213 0.7357 0.3083 0.060 Uiso 1 1 calc R U . . .
H1B H 0.2027 0.7268 0.1997 0.060 Uiso 1 1 calc R U . . .
H1C H 0.3511 0.7337 0.2069 0.060 Uiso 1 1 calc R U . . .
C2 C 0.27349(18) 0.58240(15) 0.19457(15) 0.0247(4) Uani 1 1 d . . . . .
C3 C 0.1465(2) 0.52313(17) 0.13689(16) 0.0309(4) Uani 1 1 d . . . . .
H3 H 0.0726 0.5592 0.1226 0.037 Uiso 1 1 calc R U . . .
C4 C 0.12808(19) 0.40767(17) 0.09930(16) 0.0294(4) Uani 1 1 d . . . . .
H4 H 0.0423 0.3663 0.0591 0.035 Uiso 1 1 calc R U . . .
C5 C 0.23758(19) 0.35779(15) 0.12278(15) 0.0263(4) Uani 1 1 d . . . . .
H5 H 0.2266 0.2813 0.0975 0.032 Uiso 1 1 calc R U . . .
C6 C 0.36883(18) 0.41977(14) 0.18517(13) 0.0194(3) Uani 1 1 d . . . . .
C7 C 0.48430(18) 0.36731(14) 0.21377(13) 0.0201(4) Uani 1 1 d . . . . .
C8 C 0.4701(2) 0.25107(15) 0.18101(15) 0.0268(4) Uani 1 1 d . . . . .
H8 H 0.3848 0.2089 0.1407 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5790(2) 0.19994(15) 0.20749(17) 0.0327(5) Uani 1 1 d . . . . .
H9 H 0.5689 0.1235 0.1854 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7061(2) 0.26459(16) 0.26853(17) 0.0314(4) Uani 1 1 d . . . . .
H10 H 0.7819 0.2313 0.2875 0.038 Uiso 1 1 calc R U . . .
C11 C 0.71920(19) 0.37743(16) 0.30059(15) 0.0267(4) Uani 1 1 d . . . . .
C12 C 0.8570(2) 0.44346(18) 0.3664(2) 0.0434(6) Uani 1 1 d . . . . .
H12A H 0.8785 0.4861 0.3278 0.065 Uiso 1 1 calc R U . . .
H12B H 0.9213 0.3948 0.3793 0.065 Uiso 1 1 calc R U . . .
H12C H 0.8598 0.4919 0.4346 0.065 Uiso 1 1 calc R U . . .
C13 C 0.7849(2) 0.54474(18) 0.12922(17) 0.0380(5) Uani 1 1 d . . . . .
H13A H 0.8433 0.4918 0.1410 0.057 Uiso 1 1 calc R U . . .
H13B H 0.7706 0.5519 0.0603 0.057 Uiso 1 1 calc R U . . .
H13C H 0.7001 0.5206 0.1296 0.057 Uiso 1 1 calc R U . . .
C14 C 0.84851(19) 0.65443(16) 0.21801(15) 0.0254(4) Uani 1 1 d . . . . .
C15 C 0.92903(19) 0.73131(16) 0.20749(15) 0.0270(4) Uani 1 1 d . . . . .
H15 H 0.9403 0.7193 0.1427 0.032 Uiso 1 1 calc R U . . .
C16 C 0.99404(19) 0.82858(16) 0.29695(16) 0.0276(4) Uani 1 1 d . . . . .
H16 H 1.0463 0.8829 0.2909 0.033 Uiso 1 1 calc R U . . .
C17 C 0.98023(18) 0.84293(15) 0.39213(15) 0.0232(4) Uani 1 1 d . . . . .
H17 H 1.0265 0.9056 0.4521 0.028 Uiso 1 1 calc R U . . .
C18 C 0.89571(17) 0.76291(14) 0.40066(14) 0.0204(4) Uani 1 1 d . . . . .
C19 C 0.88325(17) 0.76894(14) 0.50025(14) 0.0202(4) Uani 1 1 d . . . . .
C20 C 0.95388(18) 0.85559(15) 0.60006(14) 0.0238(4) Uani 1 1 d . . . . .
H20 H 1.0040 0.9165 0.6018 0.029 Uiso 1 1 calc R U . . .
C21 C 0.9485(2) 0.84986(16) 0.69331(15) 0.0282(4) Uani 1 1 d . . . . .
H21 H 0.9929 0.9077 0.7584 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8754(2) 0.75601(17) 0.69115(16) 0.0315(4) Uani 1 1 d . . . . .
H22 H 0.8760 0.7488 0.7550 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8038(2) 0.67582(16) 0.59297(15) 0.0283(4) Uani 1 1 d . . . . .
C24 C 0.7280(3) 0.57207(19) 0.58512(19) 0.0452(6) Uani 1 1 d . . . . .
H24A H 0.6577 0.5404 0.5141 0.068 Uiso 1 1 calc R U . . .
H24B H 0.6893 0.5888 0.6386 0.068 Uiso 1 1 calc R U . . .
H24C H 0.7885 0.5207 0.5978 0.068 Uiso 1 1 calc R U . . .
C25 C 0.5040(2) 0.66482(19) 0.05728(17) 0.0398(5) Uani 1 1 d . . . . .
H25A H 0.5090 0.6041 0.0834 0.060 Uiso 1 1 calc R U . . .
H25B H 0.5408 0.6506 0.0027 0.060 Uiso 1 1 calc R U . . .
H25C H 0.4117 0.6737 0.0266 0.060 Uiso 1 1 calc R U . . .
C26 C 0.58307(19) 0.76836(16) 0.14989(15) 0.0268(4) Uani 1 1 d . . . . .
C27 C 0.6401(2) 0.85395(17) 0.13317(16) 0.0320(4) Uani 1 1 d . . . . .
H27 H 0.6343 0.8481 0.0641 0.038 Uiso 1 1 calc R U . . .
C28 C 0.7076(2) 0.95067(16) 0.22220(17) 0.0297(4) Uani 1 1 d . . . . .
H28 H 0.7512 1.0081 0.2134 0.036 Uiso 1 1 calc R U . . .
C29 C 0.70867(19) 0.95966(15) 0.32118(16) 0.0250(4) Uani 1 1 d . . . . .
H29 H 0.7502 1.0246 0.3796 0.030 Uiso 1 1 calc R U . . .
C30 C 0.64703(17) 0.87080(14) 0.33624(14) 0.0209(4) Uani 1 1 d . . . . .
C31 C 0.63297(17) 0.87825(14) 0.43556(14) 0.0204(4) Uani 1 1 d . . . . .
C32 C 0.67546(19) 0.97635(15) 0.52738(15) 0.0249(4) Uani 1 1 d . . . . .
H32 H 0.7262 1.0370 0.5292 0.030 Uiso 1 1 calc R U . . .
C33 C 0.6419(2) 0.98165(16) 0.61271(16) 0.0297(4) Uani 1 1 d . . . . .
H33 H 0.6704 1.0458 0.6731 0.036 Uiso 1 1 calc R U . . .
C34 C 0.5645(2) 0.89077(16) 0.60997(16) 0.0301(4) Uani 1 1 d . . . . .
H34 H 0.5375 0.8949 0.6665 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5293(2) 0.79529(16) 0.52177(16) 0.0279(4) Uani 1 1 d . . . . .
C36 C 0.4413(3) 0.69624(19) 0.5111(2) 0.0453(6) Uani 1 1 d . . . . .
H36A H 0.3485 0.7020 0.4770 0.068 Uiso 1 1 calc R U . . .
H36B H 0.4586 0.6928 0.5819 0.068 Uiso 1 1 calc R U . . .
H36C H 0.4607 0.6307 0.4678 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
Y1 N3 2.3553(15) . ?
Y1 N4 2.3657(15) . ?
Y1 N5 2.3679(15) . ?
Y1 N6 2.3705(15) . ?
Y1 N2 2.4433(14) . ?
Y1 N1 2.4506(15) . ?
Y1 C18 3.0262(18) . ?
Y1 C19 3.0312(17) . ?
N1 C2 1.379(2) . ?
N1 C6 1.398(2) . ?
N2 C11 1.378(2) . ?
N2 C7 1.392(2) . ?
N3 C14 1.360(2) . ?
N3 C18 1.395(2) . ?
N4 C23 1.356(2) . ?
N4 C19 1.392(2) . ?
N5 C26 1.358(2) . ?
N5 C30 1.391(2) . ?
N6 C35 1.355(2) . ?
N6 C31 1.387(2) . ?
C1 C2 1.503(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.366(3) . ?
C3 C4 1.403(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.352(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.418(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.430(3) . ?
C7 C8 1.416(2) . ?
C8 C9 1.360(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.493(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.505(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.376(3) . ?
C15 C16 1.409(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.418(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.436(2) . ?
C19 C20 1.417(2) . ?
C20 C21 1.360(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.411(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.501(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.504(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.372(3) . ?
C27 C28 1.406(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.358(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.418(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.435(2) . ?
C31 C32 1.418(2) . ?
C32 C33 1.359(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.402(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.505(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
N3 Y1 N4 70.31(5) . . ?
N3 Y1 N5 74.42(5) . . ?
N4 Y1 N5 113.39(5) . . ?
N3 Y1 N6 112.82(5) . . ?
N4 Y1 N6 74.61(5) . . ?
N5 Y1 N6 69.87(5) . . ?
N3 Y1 N2 96.74(5) . . ?
N4 Y1 N2 98.05(5) . . ?
N5 Y1 N2 141.09(5) . . ?
N6 Y1 N2 144.01(5) . . ?
N3 Y1 N1 142.57(5) . . ?
N4 Y1 N1 143.76(5) . . ?
N5 Y1 N1 94.75(5) . . ?
N6 Y1 N1 95.75(5) . . ?
N2 Y1 N1 69.15(5) . . ?
N3 Y1 C18 26.49(5) . . ?
N4 Y1 C18 51.51(5) . . ?
N5 Y1 C18 72.69(5) . . ?
N6 Y1 C18 88.16(5) . . ?
N2 Y1 C18 115.18(5) . . ?
N1 Y1 C18 164.71(5) . . ?
N3 Y1 C19 51.51(5) . . ?
N4 Y1 C19 26.40(5) . . ?
N5 Y1 C19 88.74(5) . . ?
N6 Y1 C19 72.57(5) . . ?
N2 Y1 C19 115.66(5) . . ?
N1 Y1 C19 165.87(5) . . ?
C18 Y1 C19 27.42(5) . . ?
C2 N1 C6 116.70(15) . . ?
C2 N1 Y1 126.77(11) . . ?
C6 N1 Y1 116.53(11) . . ?
C11 N2 C7 117.15(15) . . ?
C11 N2 Y1 126.28(12) . . ?
C7 N2 Y1 116.57(11) . . ?
C14 N3 C18 118.77(15) . . ?
C14 N3 Y1 129.17(12) . . ?
C18 N3 Y1 104.67(10) . . ?
C23 N4 C19 118.94(15) . . ?
C23 N4 Y1 130.36(13) . . ?
C19 N4 Y1 104.53(10) . . ?
C26 N5 C30 118.78(15) . . ?
C26 N5 Y1 129.17(12) . . ?
C30 N5 Y1 106.03(11) . . ?
C35 N6 C31 119.08(15) . . ?
C35 N6 Y1 129.92(12) . . ?
C31 N6 Y1 106.46(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 123.44(17) . . ?
C3 C2 C1 117.84(17) . . ?
N1 C2 C1 118.72(16) . . ?
C2 C3 C4 119.76(18) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.64(18) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.33(17) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
N1 C6 C5 120.10(16) . . ?
N1 C6 C7 118.43(15) . . ?
C5 C6 C7 121.47(16) . . ?
N2 C7 C8 120.20(16) . . ?
N2 C7 C6 119.30(15) . . ?
C8 C7 C6 120.50(16) . . ?
C9 C8 C7 121.20(18) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 118.58(17) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 119.97(18) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 N2 122.90(18) . . ?
C10 C11 C12 118.20(18) . . ?
N2 C11 C12 118.90(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 122.72(17) . . ?
N3 C14 C13 115.73(17) . . ?
C15 C14 C13 121.53(17) . . ?
C14 C15 C16 118.56(17) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 119.90(17) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.44(17) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N3 C18 C17 119.13(16) . . ?
N3 C18 C19 117.35(15) . . ?
C17 C18 C19 123.47(16) . . ?
N3 C18 Y1 48.84(8) . . ?
C17 C18 Y1 149.74(13) . . ?
C19 C18 Y1 76.48(10) . . ?
N4 C19 C20 119.06(16) . . ?
N4 C19 C18 117.45(15) . . ?
C20 C19 C18 123.46(16) . . ?
N4 C19 Y1 49.07(8) . . ?
C20 C19 Y1 149.91(12) . . ?
C18 C19 Y1 76.10(10) . . ?
C21 C20 C19 120.14(17) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.93(18) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 118.50(18) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
N4 C23 C22 122.79(18) . . ?
N4 C23 C24 115.89(17) . . ?
C22 C23 C24 121.27(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C27 122.70(18) . . ?
N5 C26 C25 115.85(17) . . ?
C27 C26 C25 121.43(18) . . ?
C26 C27 C28 118.85(18) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C29 C28 C27 119.56(18) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.56(18) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
N5 C30 C29 119.06(16) . . ?
N5 C30 C31 117.43(15) . . ?
C29 C30 C31 123.44(16) . . ?
N6 C31 C32 119.20(16) . . ?
N6 C31 C30 117.34(15) . . ?
C32 C31 C30 123.34(16) . . ?
C33 C32 C31 119.93(17) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.23(17) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 118.52(18) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
N6 C35 C34 122.54(18) . . ?
N6 C35 C36 116.06(17) . . ?
C34 C35 C36 121.35(18) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C6 N1 C2 C3 0.5(3) . . . . ?
Y1 N1 C2 C3 -179.07(14) . . . . ?
C6 N1 C2 C1 -179.54(17) . . . . ?
Y1 N1 C2 C1 0.9(2) . . . . ?
N1 C2 C3 C4 -1.6(3) . . . . ?
C1 C2 C3 C4 178.44(19) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C2 N1 C6 C5 1.2(2) . . . . ?
Y1 N1 C6 C5 -179.16(12) . . . . ?
C2 N1 C6 C7 -178.19(15) . . . . ?
Y1 N1 C6 C7 1.44(19) . . . . ?
C4 C5 C6 N1 -1.9(3) . . . . ?
C4 C5 C6 C7 177.49(17) . . . . ?
C11 N2 C7 C8 0.2(2) . . . . ?
Y1 N2 C7 C8 -179.84(12) . . . . ?
C11 N2 C7 C6 179.85(15) . . . . ?
Y1 N2 C7 C6 -0.2(2) . . . . ?
N1 C6 C7 N2 -0.8(2) . . . . ?
C5 C6 C7 N2 179.78(16) . . . . ?
N1 C6 C7 C8 178.79(15) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
N2 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C8 C9 179.94(17) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 N2 -0.2(3) . . . . ?
C9 C10 C11 C12 179.6(2) . . . . ?
C7 N2 C11 C10 0.1(3) . . . . ?
Y1 N2 C11 C10 -179.82(14) . . . . ?
C7 N2 C11 C12 -179.72(18) . . . . ?
Y1 N2 C11 C12 0.3(3) . . . . ?
C18 N3 C14 C15 -7.8(3) . . . . ?
Y1 N3 C14 C15 137.25(16) . . . . ?
C18 N3 C14 C13 170.43(17) . . . . ?
Y1 N3 C14 C13 -44.5(2) . . . . ?
N3 C14 C15 C16 3.2(3) . . . . ?
C13 C14 C15 C16 -174.99(19) . . . . ?
C14 C15 C16 C17 2.3(3) . . . . ?
C15 C16 C17 C18 -2.9(3) . . . . ?
C14 N3 C18 C17 7.0(2) . . . . ?
Y1 N3 C18 C17 -145.71(14) . . . . ?
C14 N3 C18 C19 -170.60(16) . . . . ?
Y1 N3 C18 C19 36.71(17) . . . . ?
C14 N3 C18 Y1 152.69(19) . . . . ?
C16 C17 C18 N3 -1.7(3) . . . . ?
C16 C17 C18 C19 175.70(17) . . . . ?
C16 C17 C18 Y1 -59.1(3) . . . . ?
C23 N4 C19 C20 -9.3(2) . . . . ?
Y1 N4 C19 C20 145.93(13) . . . . ?
C23 N4 C19 C18 168.78(16) . . . . ?
Y1 N4 C19 C18 -36.02(17) . . . . ?
C23 N4 C19 Y1 -155.21(19) . . . . ?
N3 C18 C19 N4 -0.3(2) . . . . ?
C17 C18 C19 N4 -177.80(16) . . . . ?
Y1 C18 C19 N4 27.23(13) . . . . ?
N3 C18 C19 C20 177.62(16) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
Y1 C18 C19 C20 -154.80(17) . . . . ?
N3 C18 C19 Y1 -27.58(13) . . . . ?
C17 C18 C19 Y1 154.96(17) . . . . ?
N4 C19 C20 C21 5.1(3) . . . . ?
C18 C19 C20 C21 -172.83(17) . . . . ?
Y1 C19 C20 C21 62.7(3) . . . . ?
C19 C20 C21 C22 1.8(3) . . . . ?
C20 C21 C22 C23 -4.4(3) . . . . ?
C19 N4 C23 C22 6.8(3) . . . . ?
Y1 N4 C23 C22 -141.03(17) . . . . ?
C19 N4 C23 C24 -170.96(18) . . . . ?
Y1 N4 C23 C24 41.2(3) . . . . ?
C21 C22 C23 N4 0.1(3) . . . . ?
C21 C22 C23 C24 177.7(2) . . . . ?
C30 N5 C26 C27 6.9(3) . . . . ?
Y1 N5 C26 C27 -141.72(16) . . . . ?
C30 N5 C26 C25 -171.53(17) . . . . ?
Y1 N5 C26 C25 39.8(2) . . . . ?
N5 C26 C27 C28 -1.3(3) . . . . ?
C25 C26 C27 C28 177.09(19) . . . . ?
C26 C27 C28 C29 -3.5(3) . . . . ?
C27 C28 C29 C30 2.5(3) . . . . ?
C26 N5 C30 C29 -7.7(2) . . . . ?
Y1 N5 C30 C29 147.46(14) . . . . ?
C26 N5 C30 C31 169.34(16) . . . . ?
Y1 N5 C30 C31 -35.49(17) . . . . ?
C28 C29 C30 N5 3.1(3) . . . . ?
C28 C29 C30 C31 -173.75(17) . . . . ?
C35 N6 C31 C32 8.4(2) . . . . ?
Y1 N6 C31 C32 -150.03(14) . . . . ?
C35 N6 C31 C30 -167.77(16) . . . . ?
Y1 N6 C31 C30 33.80(17) . . . . ?
N5 C30 C31 N6 1.2(2) . . . . ?
C29 C30 C31 N6 178.12(16) . . . . ?
N5 C30 C31 C32 -174.79(16) . . . . ?
C29 C30 C31 C32 2.1(3) . . . . ?
N6 C31 C32 C33 -5.3(3) . . . . ?
C30 C31 C32 C33 170.68(17) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C32 C33 C34 C35 3.1(3) . . . . ?
C31 N6 C35 C34 -6.0(3) . . . . ?
Y1 N6 C35 C34 146.67(16) . . . . ?
C31 N6 C35 C36 171.59(18) . . . . ?
Y1 N6 C35 C36 -35.8(3) . . . . ?
C33 C34 C35 N6 0.2(3) . . . . ?
C33 C34 C35 C36 -177.3(2) . . . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.072




####################################################################### 
# 
# 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_3_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2024977'
loop_
_audit_author_name
_audit_author_address
'yuyuan xiao'
;Peking University
China
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 N6 Tb'
_chemical_formula_weight         711.63

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.8199(2)
_cell_length_b                   12.9186(2)
_cell_length_c                   14.0618(2)
_cell_angle_alpha                107.7930(10)
_cell_angle_beta                 111.2880(10)
_cell_angle_gamma                91.8970(10)
_cell_volume                     1720.68(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    16815
_cell_measurement_theta_min      2.0890
_cell_measurement_theta_max      29.4010

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             718
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    2.087
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.68587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21836
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         27.483
_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             7868
_reflns_number_gt                7455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0423P)²+0.2844P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7868
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
Tb1 Tb 0.37870(2) 0.37057(2) 0.67292(2) 0.01780(4) Uani 1 1 d . . . . .
N1 N 0.38901(18) 0.57192(14) 0.72443(14) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.61322(18) 0.46796(14) 0.77956(14) 0.0194(3) Uani 1 1 d . . . . .
N3 N 0.40819(18) 0.22832(15) 0.75030(14) 0.0215(4) Uani 1 1 d . . . . .
N4 N 0.43287(18) 0.21374(14) 0.56192(15) 0.0226(4) Uani 1 1 d . . . . .
N5 N 0.19755(18) 0.31796(14) 0.50014(14) 0.0214(4) Uani 1 1 d . . . . .
N6 N 0.17244(18) 0.33026(14) 0.68822(14) 0.0210(4) Uani 1 1 d . . . . .
C1 C 0.1440(2) 0.5611(2) 0.6313(2) 0.0397(6) Uani 1 1 d . . . . .
H1A H 0.1426 0.5119 0.5639 0.060 Uiso 1 1 calc R U . . .
H1B H 0.0804 0.6101 0.6168 0.060 Uiso 1 1 calc R U . . .
H1C H 0.1206 0.5192 0.6699 0.060 Uiso 1 1 calc R U . . .
C2 C 0.2817(2) 0.62650(18) 0.69849(18) 0.0252(4) Uani 1 1 d . . . . .
C3 C 0.2945(3) 0.73916(19) 0.7305(2) 0.0303(5) Uani 1 1 d . . . . .
H3 H 0.2188 0.7726 0.7106 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4217(3) 0.80378(19) 0.7932(2) 0.0311(5) Uani 1 1 d . . . . .
H4 H 0.4318 0.8803 0.8160 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5302(2) 0.75209(18) 0.81989(19) 0.0267(5) Uani 1 1 d . . . . .
H5 H 0.6154 0.7940 0.8608 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5159(2) 0.63618(17) 0.78666(16) 0.0190(4) Uani 1 1 d . . . . .
C7 C 0.6309(2) 0.58267(17) 0.81598(16) 0.0188(4) Uani 1 1 d . . . . .
C8 C 0.7618(2) 0.64496(19) 0.87929(18) 0.0252(5) Uani 1 1 d . . . . .
H8 H 0.7724 0.7215 0.9051 0.030 Uiso 1 1 calc R U . . .
C9 C 0.8716(2) 0.5947(2) 0.90275(19) 0.0296(5) Uani 1 1 d . . . . .
H9 H 0.9572 0.6360 0.9431 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8538(2) 0.4792(2) 0.8651(2) 0.0301(5) Uani 1 1 d . . . . .
H10 H 0.9277 0.4431 0.8800 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7265(2) 0.42003(18) 0.80595(19) 0.0245(4) Uani 1 1 d . . . . .
C12 C 0.7119(2) 0.2968(2) 0.7696(2) 0.0382(6) Uani 1 1 d . . . . .
H12A H 0.6565 0.2690 0.7993 0.057 Uiso 1 1 calc R U . . .
H12B H 0.7989 0.2755 0.7944 0.057 Uiso 1 1 calc R U . . .
H12C H 0.6708 0.2669 0.6918 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4943(3) 0.3366(2) 0.9424(2) 0.0383(6) Uani 1 1 d . . . . .
H13A H 0.5876 0.3293 0.9701 0.057 Uiso 1 1 calc R U . . .
H13B H 0.4614 0.3484 0.9991 0.057 Uiso 1 1 calc R U . . .
H13C H 0.4845 0.3981 0.9170 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4152(2) 0.23273(19) 0.84975(18) 0.0267(5) Uani 1 1 d . . . . .
C15 C 0.3577(3) 0.1482(2) 0.86712(19) 0.0308(5) Uani 1 1 d . . . . .
H15 H 0.3629 0.1546 0.9362 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2906(2) 0.0511(2) 0.7784(2) 0.0286(5) Uani 1 1 d . . . . .
H16 H 0.2468 -0.0058 0.7878 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2900(2) 0.04081(18) 0.67903(19) 0.0239(4) Uani 1 1 d . . . . .
H17 H 0.2487 -0.0243 0.6210 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3525(2) 0.12972(17) 0.66398(17) 0.0197(4) Uani 1 1 d . . . . .
C19 C 0.3664(2) 0.12166(17) 0.56447(17) 0.0193(4) Uani 1 1 d . . . . .
C20 C 0.3243(2) 0.02338(18) 0.47312(18) 0.0238(4) Uani 1 1 d . . . . .
H20 H 0.2740 -0.0372 0.4719 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3573(2) 0.01750(19) 0.38775(19) 0.0283(5) Uani 1 1 d . . . . .
H21 H 0.3287 -0.0467 0.3275 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4350(2) 0.10869(19) 0.39017(19) 0.0291(5) Uani 1 1 d . . . . .
H22 H 0.4623 0.1043 0.3337 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4695(2) 0.20371(19) 0.47744(19) 0.0266(5) Uani 1 1 d . . . . .
C24 C 0.5569(3) 0.3034(2) 0.4878(2) 0.0430(7) Uani 1 1 d . . . . .
H24A H 0.5418 0.3683 0.5352 0.064 Uiso 1 1 calc R U . . .
H24B H 0.5349 0.3099 0.4175 0.064 Uiso 1 1 calc R U . . .
H24C H 0.6497 0.2954 0.5173 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2695(3) 0.4281(2) 0.4122(2) 0.0439(7) Uani 1 1 d . . . . .
H25A H 0.2082 0.4783 0.3960 0.066 Uiso 1 1 calc R U . . .
H25B H 0.3119 0.4111 0.3612 0.066 Uiso 1 1 calc R U . . .
H25C H 0.3368 0.4615 0.4844 0.066 Uiso 1 1 calc R U . . .
C26 C 0.1939(2) 0.32392(19) 0.40432(19) 0.0280(5) Uani 1 1 d . . . . .
C27 C 0.1237(3) 0.2424(2) 0.30663(19) 0.0307(5) Uani 1 1 d . . . . .
H27 H 0.1239 0.2486 0.2425 0.037 Uiso 1 1 calc R U . . .
C28 C 0.0512(2) 0.1489(2) 0.30527(18) 0.0286(5) Uani 1 1 d . . . . .
H28 H 0.0070 0.0908 0.2404 0.034 Uiso 1 1 calc R U . . .
C29 C 0.0460(2) 0.14396(18) 0.39879(17) 0.0233(4) Uani 1 1 d . . . . .
H29 H -0.0031 0.0829 0.3978 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1152(2) 0.23143(16) 0.49776(17) 0.0194(4) Uani 1 1 d . . . . .
C31 C 0.1020(2) 0.23818(16) 0.59774(17) 0.0192(4) Uani 1 1 d . . . . .
C32 C 0.0184(2) 0.15737(18) 0.60640(18) 0.0227(4) Uani 1 1 d . . . . .
H32 H -0.0270 0.0944 0.5467 0.027 Uiso 1 1 calc R U . . .
C33 C 0.0046(2) 0.17190(19) 0.70171(19) 0.0264(5) Uani 1 1 d . . . . .
H33 H -0.0472 0.1176 0.7083 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0693(2) 0.26985(19) 0.79074(18) 0.0269(5) Uani 1 1 d . . . . .
H34 H 0.0583 0.2821 0.8557 0.032 Uiso 1 1 calc R U . . .
C35 C 0.1486(2) 0.34637(18) 0.77952(18) 0.0244(4) Uani 1 1 d . . . . .
C36 C 0.2113(3) 0.4568(2) 0.8677(2) 0.0375(6) Uani 1 1 d . . . . .
H36A H 0.2930 0.4832 0.8642 0.056 Uiso 1 1 calc R U . . .
H36B H 0.2308 0.4492 0.9372 0.056 Uiso 1 1 calc R U . . .
H36C H 0.1499 0.5082 0.8576 0.056 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 N6 2.3745(17) . ?
Tb1 N5 2.3772(18) . ?
Tb1 N3 2.3815(18) . ?
Tb1 N4 2.3864(17) . ?
Tb1 N1 2.4646(17) . ?
Tb1 N2 2.4785(18) . ?
N1 C2 1.372(3) . ?
N1 C6 1.396(3) . ?
N2 C11 1.373(3) . ?
N2 C7 1.393(3) . ?
N3 C14 1.356(3) . ?
N3 C18 1.390(3) . ?
N4 C23 1.355(3) . ?
N4 C19 1.386(3) . ?
N5 C26 1.360(3) . ?
N5 C30 1.391(3) . ?
N6 C35 1.356(3) . ?
N6 C31 1.388(3) . ?
C1 C2 1.494(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.371(3) . ?
C3 C4 1.401(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.433(3) . ?
C7 C8 1.420(3) . ?
C8 C9 1.356(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.500(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.509(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.367(3) . ?
C15 C16 1.408(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.422(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.434(3) . ?
C19 C20 1.418(3) . ?
C20 C21 1.353(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.409(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.510(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.504(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.371(3) . ?
C27 C28 1.409(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.357(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.414(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.441(3) . ?
C31 C32 1.421(3) . ?
C32 C33 1.359(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.413(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.508(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
N6 Tb1 N5 69.64(6) . . ?
N6 Tb1 N3 74.62(6) . . ?
N5 Tb1 N3 113.03(6) . . ?
N6 Tb1 N4 112.34(6) . . ?
N5 Tb1 N4 74.88(6) . . ?
N3 Tb1 N4 69.23(6) . . ?
N6 Tb1 N1 97.18(6) . . ?
N5 Tb1 N1 98.64(6) . . ?
N3 Tb1 N1 141.03(6) . . ?
N4 Tb1 N1 144.37(6) . . ?
N6 Tb1 N2 142.77(6) . . ?
N5 Tb1 N2 144.26(6) . . ?
N3 Tb1 N2 94.68(6) . . ?
N4 Tb1 N2 95.91(6) . . ?
N1 Tb1 N2 68.68(6) . . ?
C2 N1 C6 117.15(18) . . ?
C2 N1 Tb1 126.08(14) . . ?
C6 N1 Tb1 116.76(13) . . ?
C11 N2 C7 117.18(18) . . ?
C11 N2 Tb1 126.44(14) . . ?
C7 N2 Tb1 116.38(13) . . ?
C14 N3 C18 118.74(18) . . ?
C14 N3 Tb1 128.71(15) . . ?
C18 N3 Tb1 106.23(13) . . ?
C23 N4 C19 118.87(18) . . ?
C23 N4 Tb1 129.53(14) . . ?
C19 N4 Tb1 106.62(12) . . ?
C26 N5 C30 118.47(19) . . ?
C26 N5 Tb1 130.19(15) . . ?
C30 N5 Tb1 104.87(13) . . ?
C35 N6 C31 118.78(18) . . ?
C35 N6 Tb1 128.54(14) . . ?
C31 N6 Tb1 104.93(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 123.1(2) . . ?
C3 C2 C1 117.9(2) . . ?
N1 C2 C1 119.03(19) . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
N1 C6 C5 120.20(19) . . ?
N1 C6 C7 119.07(18) . . ?
C5 C6 C7 120.73(19) . . ?
N2 C7 C8 120.06(19) . . ?
N2 C7 C6 119.06(18) . . ?
C8 C7 C6 120.87(19) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 118.8(2) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 N2 123.3(2) . . ?
C10 C11 C12 117.7(2) . . ?
N2 C11 C12 118.9(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 122.9(2) . . ?
N3 C14 C13 115.8(2) . . ?
C15 C14 C13 121.2(2) . . ?
C14 C15 C16 118.7(2) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N3 C18 C17 119.29(19) . . ?
N3 C18 C19 117.52(18) . . ?
C17 C18 C19 123.13(19) . . ?
N4 C19 C20 119.26(19) . . ?
N4 C19 C18 117.12(18) . . ?
C20 C19 C18 123.47(19) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
N4 C23 C22 122.9(2) . . ?
N4 C23 C24 115.6(2) . . ?
C22 C23 C24 121.5(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C27 122.7(2) . . ?
N5 C26 C25 115.3(2) . . ?
C27 C26 C25 121.9(2) . . ?
C26 C27 C28 118.7(2) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
N5 C30 C29 119.52(19) . . ?
N5 C30 C31 117.13(18) . . ?
C29 C30 C31 123.33(19) . . ?
N6 C31 C32 119.42(18) . . ?
N6 C31 C30 117.39(18) . . ?
C32 C31 C30 123.16(19) . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.6(2) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 118.7(2) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
N6 C35 C34 122.9(2) . . ?
N6 C35 C36 115.5(2) . . ?
C34 C35 C36 121.6(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C6 N1 C2 C3 0.2(3) . . . . ?
Tb1 N1 C2 C3 179.55(17) . . . . ?
C6 N1 C2 C1 179.5(2) . . . . ?
Tb1 N1 C2 C1 -1.1(3) . . . . ?
N1 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 -179.7(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C2 N1 C6 C5 -0.2(3) . . . . ?
Tb1 N1 C6 C5 -179.67(15) . . . . ?
C2 N1 C6 C7 179.80(18) . . . . ?
Tb1 N1 C6 C7 0.4(2) . . . . ?
C4 C5 C6 N1 0.5(3) . . . . ?
C4 C5 C6 C7 -179.5(2) . . . . ?
C11 N2 C7 C8 -1.1(3) . . . . ?
Tb1 N2 C7 C8 178.89(15) . . . . ?
C11 N2 C7 C6 177.55(18) . . . . ?
Tb1 N2 C7 C6 -2.4(2) . . . . ?
N1 C6 C7 N2 1.4(3) . . . . ?
C5 C6 C7 N2 -178.56(19) . . . . ?
N1 C6 C7 C8 -179.9(2) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
N2 C7 C8 C9 1.9(3) . . . . ?
C6 C7 C8 C9 -176.7(2) . . . . ?
C7 C8 C9 C10 -1.2(3) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 N2 1.0(4) . . . . ?
C9 C10 C11 C12 -178.5(2) . . . . ?
C7 N2 C11 C10 -0.3(3) . . . . ?
Tb1 N2 C11 C10 179.69(17) . . . . ?
C7 N2 C11 C12 179.2(2) . . . . ?
Tb1 N2 C11 C12 -0.8(3) . . . . ?
C18 N3 C14 C15 -6.9(3) . . . . ?
Tb1 N3 C14 C15 141.12(19) . . . . ?
C18 N3 C14 C13 171.5(2) . . . . ?
Tb1 N3 C14 C13 -40.5(3) . . . . ?
N3 C14 C15 C16 1.4(4) . . . . ?
C13 C14 C15 C16 -176.9(2) . . . . ?
C14 C15 C16 C17 3.4(4) . . . . ?
C15 C16 C17 C18 -2.5(3) . . . . ?
C14 N3 C18 C17 7.6(3) . . . . ?
Tb1 N3 C18 C17 -146.92(16) . . . . ?
C14 N3 C18 C19 -169.86(19) . . . . ?
Tb1 N3 C18 C19 35.7(2) . . . . ?
C16 C17 C18 N3 -3.0(3) . . . . ?
C16 C17 C18 C19 174.3(2) . . . . ?
C23 N4 C19 C20 -7.5(3) . . . . ?
Tb1 N4 C19 C20 149.90(16) . . . . ?
C23 N4 C19 C18 168.2(2) . . . . ?
Tb1 N4 C19 C18 -34.4(2) . . . . ?
N3 C18 C19 N4 -0.9(3) . . . . ?
C17 C18 C19 N4 -178.19(19) . . . . ?
N3 C18 C19 C20 174.63(19) . . . . ?
C17 C18 C19 C20 -2.7(3) . . . . ?
N4 C19 C20 C21 4.6(3) . . . . ?
C18 C19 C20 C21 -170.8(2) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 C23 -3.4(4) . . . . ?
C19 N4 C23 C22 5.0(3) . . . . ?
Tb1 N4 C23 C22 -146.42(19) . . . . ?
C19 N4 C23 C24 -172.3(2) . . . . ?
Tb1 N4 C23 C24 36.2(3) . . . . ?
C21 C22 C23 N4 0.4(4) . . . . ?
C21 C22 C23 C24 177.7(2) . . . . ?
C30 N5 C26 C27 -7.1(3) . . . . ?
Tb1 N5 C26 C27 140.0(2) . . . . ?
C30 N5 C26 C25 171.2(2) . . . . ?
Tb1 N5 C26 C25 -41.6(3) . . . . ?
N5 C26 C27 C28 0.6(4) . . . . ?
C25 C26 C27 C28 -177.6(2) . . . . ?
C26 C27 C28 C29 3.6(4) . . . . ?
C27 C28 C29 C30 -1.1(3) . . . . ?
C26 N5 C30 C29 9.4(3) . . . . ?
Tb1 N5 C30 C29 -145.21(16) . . . . ?
C26 N5 C30 C31 -168.71(19) . . . . ?
Tb1 N5 C30 C31 36.7(2) . . . . ?
C28 C29 C30 N5 -5.4(3) . . . . ?
C28 C29 C30 C31 172.6(2) . . . . ?
C35 N6 C31 C32 -6.8(3) . . . . ?
Tb1 N6 C31 C32 145.04(16) . . . . ?
C35 N6 C31 C30 171.37(19) . . . . ?
Tb1 N6 C31 C30 -36.7(2) . . . . ?
N5 C30 C31 N6 0.0(3) . . . . ?
C29 C30 C31 N6 -178.04(19) . . . . ?
N5 C30 C31 C32 178.16(19) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
N6 C31 C32 C33 1.9(3) . . . . ?
C30 C31 C32 C33 -176.2(2) . . . . ?
C31 C32 C33 C34 2.6(3) . . . . ?
C32 C33 C34 C35 -2.2(3) . . . . ?
C31 N6 C35 C34 7.5(3) . . . . ?
Tb1 N6 C35 C34 -136.91(19) . . . . ?
C31 N6 C35 C36 -170.4(2) . . . . ?
Tb1 N6 C35 C36 45.2(3) . . . . ?
C33 C34 C35 N6 -3.0(3) . . . . ?
C33 C34 C35 C36 174.8(2) . . . . ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.110




####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2024983'
loop_
_audit_author_name
_audit_author_address
'yuyuan xiao'
;Peking University
China
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 Dy N6 O'
_chemical_formula_weight         787.31

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.8115(2)
_cell_length_b                   12.9288(2)
_cell_length_c                   14.0670(2)
_cell_angle_alpha                107.874(2)
_cell_angle_beta                 111.242(2)
_cell_angle_gamma                91.9610(10)
_cell_volume                     1720.63(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    15385
_cell_measurement_theta_min      2.0630
_cell_measurement_theta_max      29.3550

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.213
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.59153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22045
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7874
_reflns_number_gt                7328
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0400P)²+0.7189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7874
_refine_ls_number_parameters     455
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.081
_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
Dy1 Dy 0.62059(2) 0.63017(2) 0.32643(2) 0.01892(5) Uani 1 1 d . . . . .
N1 N 0.6113(2) 0.43041(18) 0.27519(17) 0.0209(5) Uani 1 1 d . . . . .
N2 N 0.3874(2) 0.53364(18) 0.22108(18) 0.0206(4) Uani 1 1 d . . . . .
N3 N 0.5666(2) 0.78566(18) 0.43808(18) 0.0225(5) Uani 1 1 d . . . . .
N4 N 0.5920(2) 0.77222(18) 0.24963(18) 0.0216(5) Uani 1 1 d . . . . .
N5 N 0.8012(2) 0.68276(18) 0.49856(18) 0.0226(5) Uani 1 1 d . . . . .
N6 N 0.8256(2) 0.67058(18) 0.31067(17) 0.0217(5) Uani 1 1 d . . . . .
C1 C 0.8567(3) 0.4416(3) 0.3680(3) 0.0420(8) Uani 1 1 d . . . . .
H1A H 0.8770 0.4870 0.3311 0.063 Uiso 1 1 calc R U . . .
H1B H 0.9214 0.3928 0.3782 0.063 Uiso 1 1 calc R U . . .
H1C H 0.8601 0.4874 0.4373 0.063 Uiso 1 1 calc R U . . .
C2 C 0.7191(3) 0.3757(2) 0.3015(2) 0.0255(6) Uani 1 1 d . . . . .
C3 C 0.7060(3) 0.2628(2) 0.2692(2) 0.0311(6) Uani 1 1 d . . . . .
H3 H 0.7817 0.2294 0.2884 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5791(3) 0.1985(2) 0.2076(3) 0.0326(7) Uani 1 1 d . . . . .
H4 H 0.5690 0.1221 0.1852 0.039 Uiso 1 1 calc R U . . .
C5 C 0.4699(3) 0.2499(2) 0.1808(2) 0.0272(6) Uani 1 1 d . . . . .
H5 H 0.3846 0.2078 0.1404 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4841(3) 0.3656(2) 0.2133(2) 0.0204(5) Uani 1 1 d . . . . .
C7 C 0.3685(3) 0.4187(2) 0.1845(2) 0.0198(5) Uani 1 1 d . . . . .
C8 C 0.2379(3) 0.3563(2) 0.1221(2) 0.0264(6) Uani 1 1 d . . . . .
H8 H 0.2271 0.2797 0.0971 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1287(3) 0.4068(2) 0.0985(2) 0.0293(6) Uani 1 1 d . . . . .
H9 H 0.0430 0.3655 0.0580 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1465(3) 0.5222(3) 0.1358(3) 0.0307(6) Uani 1 1 d . . . . .
H10 H 0.0725 0.5583 0.1209 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2734(3) 0.5811(2) 0.1942(2) 0.0254(6) Uani 1 1 d . . . . .
C12 C 0.2881(3) 0.7047(3) 0.2306(3) 0.0397(8) Uani 1 1 d . . . . .
H12A H 0.3260 0.7346 0.3085 0.060 Uiso 1 1 calc R U . . .
H12B H 0.2013 0.7258 0.2034 0.060 Uiso 1 1 calc R U . . .
H12C H 0.3463 0.7327 0.2032 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4421(4) 0.6961(3) 0.5114(3) 0.0436(9) Uani 1 1 d . . . . .
H13A H 0.3497 0.7062 0.4860 0.065 Uiso 1 1 calc R U . . .
H13B H 0.4676 0.6870 0.5808 0.065 Uiso 1 1 calc R U . . .
H13C H 0.4531 0.6317 0.4605 0.065 Uiso 1 1 calc R U . . .
C14 C 0.5299(3) 0.7956(2) 0.5220(2) 0.0273(6) Uani 1 1 d . . . . .
C15 C 0.5646(3) 0.8906(2) 0.6099(2) 0.0303(6) Uani 1 1 d . . . . .
H15 H 0.5375 0.8946 0.6664 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6423(3) 0.9821(2) 0.6126(2) 0.0296(6) Uani 1 1 d . . . . .
H16 H 0.6708 1.0462 0.6730 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6756(3) 0.9765(2) 0.5272(2) 0.0260(6) Uani 1 1 d . . . . .
H17 H 0.7261 1.0372 0.5288 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6336(3) 0.8785(2) 0.4354(2) 0.0204(5) Uani 1 1 d . . . . .
C19 C 0.6475(3) 0.8708(2) 0.3362(2) 0.0204(5) Uani 1 1 d . . . . .
C20 C 0.7091(3) 0.9594(2) 0.3208(2) 0.0249(6) Uani 1 1 d . . . . .
H20 H 0.7500 1.0247 0.3789 0.030 Uiso 1 1 calc R U . . .
C21 C 0.7088(3) 0.9495(2) 0.2216(3) 0.0304(6) Uani 1 1 d . . . . .
H21 H 0.7530 1.0064 0.2125 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6412(3) 0.8525(3) 0.1330(2) 0.0329(7) Uani 1 1 d . . . . .
H22 H 0.6355 0.8464 0.0638 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5842(3) 0.7676(2) 0.1500(2) 0.0272(6) Uani 1 1 d . . . . .
C24 C 0.5041(4) 0.6642(3) 0.0576(3) 0.0387(8) Uani 1 1 d . . . . .
H24A H 0.5185 0.6020 0.0817 0.058 Uiso 1 1 calc R U . . .
H24B H 0.5325 0.6546 -0.0013 0.058 Uiso 1 1 calc R U . . .
H24C H 0.4103 0.6699 0.0337 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7288(4) 0.5718(3) 0.5862(3) 0.0452(9) Uani 1 1 d . . . . .
H25A H 0.6533 0.5443 0.5177 0.068 Uiso 1 1 calc R U . . .
H25B H 0.6974 0.5871 0.6441 0.068 Uiso 1 1 calc R U . . .
H25C H 0.7870 0.5176 0.5917 0.068 Uiso 1 1 calc R U . . .
C26 C 0.8050(3) 0.6761(2) 0.5943(2) 0.0279(6) Uani 1 1 d . . . . .
C27 C 0.8747(3) 0.7566(3) 0.6918(2) 0.0316(6) Uani 1 1 d . . . . .
H27 H 0.8737 0.7501 0.7556 0.038 Uiso 1 1 calc R U . . .
C28 C 0.9484(3) 0.8502(2) 0.6940(2) 0.0291(6) Uani 1 1 d . . . . .
H28 H 0.9930 0.9079 0.7592 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9541(3) 0.8557(2) 0.6009(2) 0.0236(5) Uani 1 1 d . . . . .
H29 H 1.0041 0.9166 0.6025 0.028 Uiso 1 1 calc R U . . .
C30 C 0.8841(3) 0.7690(2) 0.5011(2) 0.0200(5) Uani 1 1 d . . . . .
C31 C 0.8968(3) 0.7626(2) 0.4010(2) 0.0197(5) Uani 1 1 d . . . . .
C32 C 0.9804(3) 0.8432(2) 0.3925(2) 0.0248(6) Uani 1 1 d . . . . .
H32 H 1.0256 0.9063 0.4523 0.030 Uiso 1 1 calc R U . . .
C33 C 0.9948(3) 0.8286(2) 0.2974(2) 0.0281(6) Uani 1 1 d . . . . .
H33 H 1.0471 0.8827 0.2909 0.034 Uiso 1 1 calc R U . . .
C34 C 0.9295(3) 0.7305(2) 0.2084(2) 0.0283(6) Uani 1 1 d . . . . .
H34 H 0.9406 0.7180 0.1435 0.034 Uiso 1 1 calc R U . . .
C35 C 0.8501(3) 0.6546(2) 0.2193(2) 0.0254(6) Uani 1 1 d . . . . .
C36 C 0.7864(4) 0.5442(3) 0.1305(3) 0.0368(7) Uani 1 1 d . . . . .
H36A H 0.8473 0.4924 0.1400 0.055 Uiso 1 1 calc R U . . .
H36B H 0.7668 0.5520 0.0611 0.055 Uiso 1 1 calc R U . . .
H36C H 0.7045 0.5180 0.1340 0.055 Uiso 1 1 calc R U . . .
O1A O 0.9302(5) 1.1668(4) 1.0133(5) 0.0886(18) Uani 0.718(6) 1 d D . P A 1
O1B O 0.8449(18) 1.1836(11) 1.0176(13) 0.0886(18) Uani 0.282(6) 1 d D . P A 2
C37A C 0.8817(10) 1.0802(7) 0.9132(6) 0.079(2) Uani 0.718(6) 1 d D . P A 1
H37A H 0.9550 1.0490 0.8968 0.095 Uiso 0.718(6) 1 calc R U P A 1
H37B H 0.8281 1.1050 0.8548 0.095 Uiso 0.718(6) 1 calc R U P A 1
C37B C 0.911(2) 1.111(2) 0.9482(18) 0.079(2) Uani 0.282(6) 1 d D . P A 2
H37C H 0.9066 1.1344 0.8883 0.095 Uiso 0.282(6) 1 calc R U P A 2
H37D H 1.0036 1.1096 0.9911 0.095 Uiso 0.282(6) 1 calc R U P A 2
C38A C 0.7946(14) 0.9960(8) 0.9304(15) 0.177(5) Uani 0.718(6) 1 d D U P A 1
H38A H 0.7341 0.9418 0.8621 0.213 Uiso 0.718(6) 1 calc R U P A 1
H38B H 0.8490 0.9589 0.9771 0.213 Uiso 0.718(6) 1 calc R U P A 1
C38B C 0.824(3) 0.9990(18) 0.908(4) 0.177(5) Uani 0.282(6) 1 d D . P A 2
H38C H 0.8453 0.9639 0.9628 0.213 Uiso 0.282(6) 1 calc R U P A 2
H38D H 0.8255 0.9494 0.8413 0.213 Uiso 0.282(6) 1 calc R U P A 2
C39A C 0.7226(10) 1.0714(9) 0.9831(10) 0.113(4) Uani 0.718(6) 1 d D U P A 1
H39A H 0.7042 1.0456 1.0353 0.135 Uiso 0.718(6) 1 calc R U P A 1
H39B H 0.6376 1.0755 0.9295 0.135 Uiso 0.718(6) 1 calc R U P A 1
C39B C 0.6941(18) 1.0466(19) 0.8918(18) 0.113(4) Uani 0.282(6) 1 d D . P A 2
H39C H 0.6156 0.9898 0.8606 0.135 Uiso 0.282(6) 1 calc R U P A 2
H39D H 0.6826 1.0938 0.8484 0.135 Uiso 0.282(6) 1 calc R U P A 2
C40A C 0.8103(9) 1.1833(8) 1.0397(8) 0.102(4) Uani 0.718(6) 1 d D . P A 1
H40A H 0.7649 1.2380 1.0125 0.123 Uiso 0.718(6) 1 calc R U P A 1
H40B H 0.8347 1.2067 1.1175 0.123 Uiso 0.718(6) 1 calc R U P A 1
C40B C 0.729(2) 1.113(2) 1.0142(19) 0.102(4) Uani 0.282(6) 1 d D . P A 2
H40C H 0.6587 1.1538 1.0265 0.123 Uiso 0.282(6) 1 calc R U P A 2
H40D H 0.7553 1.0695 1.0611 0.123 Uiso 0.282(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N6 2.363(2) . ?
Dy1 N5 2.369(2) . ?
Dy1 N4 2.377(2) . ?
Dy1 N3 2.378(2) . ?
Dy1 N1 2.447(2) . ?
Dy1 N2 2.460(2) . ?
N1 C2 1.379(3) . ?
N1 C6 1.399(3) . ?
N2 C11 1.376(3) . ?
N2 C7 1.395(3) . ?
N3 C14 1.348(4) . ?
N3 C18 1.399(3) . ?
N4 C23 1.356(4) . ?
N4 C19 1.391(3) . ?
N5 C26 1.362(4) . ?
N5 C30 1.389(3) . ?
N6 C35 1.361(3) . ?
N6 C31 1.387(3) . ?
C1 C2 1.493(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.374(4) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.435(4) . ?
C7 C8 1.416(4) . ?
C8 C9 1.354(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.504(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.507(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.371(4) . ?
C15 C16 1.409(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.418(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.430(4) . ?
C19 C20 1.417(4) . ?
C20 C21 1.360(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.406(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.505(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.507(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.362(4) . ?
C27 C28 1.412(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.357(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.416(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.443(4) . ?
C31 C32 1.416(4) . ?
C32 C33 1.360(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.414(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.512(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O1A C37A 1.403(7) . ?
O1A C40A 1.477(8) . ?
O1B C40B 1.505(18) . ?
O1B C37B 1.527(16) . ?
C37A C38A 1.545(13) . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C37B C38B 1.518(18) . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C38A C39A 1.460(12) . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C38B C39B 1.52(2) . ?
C38B H38C 0.9700 . ?
C38B H38D 0.9700 . ?
C39A C40A 1.510(11) . ?
C39A H39A 0.9700 . ?
C39A H39B 0.9700 . ?
C39B C40B 1.565(18) . ?
C39B H39C 0.9700 . ?
C39B H39D 0.9700 . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C40B H40C 0.9700 . ?
C40B H40D 0.9700 . ?

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
N6 Dy1 N5 69.82(8) . . ?
N6 Dy1 N4 74.29(8) . . ?
N5 Dy1 N4 112.89(8) . . ?
N6 Dy1 N3 112.57(8) . . ?
N5 Dy1 N3 74.68(8) . . ?
N4 Dy1 N3 69.69(8) . . ?
N6 Dy1 N1 97.00(8) . . ?
N5 Dy1 N1 98.48(7) . . ?
N4 Dy1 N1 141.07(7) . . ?
N3 Dy1 N1 144.13(8) . . ?
N6 Dy1 N2 142.83(7) . . ?
N5 Dy1 N2 144.12(8) . . ?
N4 Dy1 N2 94.88(7) . . ?
N3 Dy1 N2 95.68(7) . . ?
N1 Dy1 N2 69.02(7) . . ?
C2 N1 C6 117.0(2) . . ?
C2 N1 Dy1 126.31(17) . . ?
C6 N1 Dy1 116.71(16) . . ?
C11 N2 C7 116.5(2) . . ?
C11 N2 Dy1 126.81(17) . . ?
C7 N2 Dy1 116.68(16) . . ?
C14 N3 C18 119.0(2) . . ?
C14 N3 Dy1 129.94(18) . . ?
C18 N3 Dy1 106.23(16) . . ?
C23 N4 C19 119.1(2) . . ?
C23 N4 Dy1 128.71(18) . . ?
C19 N4 Dy1 106.22(16) . . ?
C26 N5 C30 118.7(2) . . ?
C26 N5 Dy1 130.15(19) . . ?
C30 N5 Dy1 105.02(16) . . ?
C35 N6 C31 118.3(2) . . ?
C35 N6 Dy1 128.92(17) . . ?
C31 N6 Dy1 105.25(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 123.0(3) . . ?
C3 C2 C1 118.2(3) . . ?
N1 C2 C1 118.8(2) . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
N1 C6 C5 120.3(2) . . ?
N1 C6 C7 119.1(2) . . ?
C5 C6 C7 120.6(2) . . ?
N2 C7 C8 120.6(2) . . ?
N2 C7 C6 118.5(2) . . ?
C8 C7 C6 120.9(2) . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 N2 123.7(3) . . ?
C10 C11 C12 117.6(3) . . ?
N2 C11 C12 118.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 123.0(3) . . ?
N3 C14 C13 115.6(2) . . ?
C15 C14 C13 121.4(3) . . ?
C14 C15 C16 118.5(3) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
N3 C18 C17 118.8(2) . . ?
N3 C18 C19 117.4(2) . . ?
C17 C18 C19 123.6(2) . . ?
N4 C19 C20 118.9(2) . . ?
N4 C19 C18 117.5(2) . . ?
C20 C19 C18 123.5(2) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
N4 C23 C22 122.5(3) . . ?
N4 C23 C24 115.8(3) . . ?
C22 C23 C24 121.6(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N5 122.9(3) . . ?
C27 C26 C25 121.5(3) . . ?
N5 C26 C25 115.6(3) . . ?
C26 C27 C28 118.6(3) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
N5 C30 C29 119.1(2) . . ?
N5 C30 C31 117.2(2) . . ?
C29 C30 C31 123.6(2) . . ?
N6 C31 C32 119.8(2) . . ?
N6 C31 C30 117.0(2) . . ?
C32 C31 C30 123.2(2) . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
N6 C35 C34 123.0(3) . . ?
N6 C35 C36 115.4(3) . . ?
C34 C35 C36 121.5(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37A O1A C40A 103.9(7) . . ?
C40B O1B C37B 108.4(11) . . ?
O1A C37A C38A 103.2(7) . . ?
O1A C37A H37A 111.1 . . ?
C38A C37A H37A 111.1 . . ?
O1A C37A H37B 111.1 . . ?
C38A C37A H37B 111.1 . . ?
H37A C37A H37B 109.1 . . ?
C38B C37B O1B 101.6(12) . . ?
C38B C37B H37C 111.5 . . ?
O1B C37B H37C 111.5 . . ?
C38B C37B H37D 111.5 . . ?
O1B C37B H37D 111.5 . . ?
H37C C37B H37D 109.3 . . ?
C39A C38A C37A 98.9(8) . . ?
C39A C38A H38A 112.0 . . ?
C37A C38A H38A 112.0 . . ?
C39A C38A H38B 112.0 . . ?
C37A C38A H38B 112.0 . . ?
H38A C38A H38B 109.7 . . ?
C37B C38B C39B 93.7(13) . . ?
C37B C38B H38C 113.0 . . ?
C39B C38B H38C 113.0 . . ?
C37B C38B H38D 113.0 . . ?
C39B C38B H38D 113.0 . . ?
H38C C38B H38D 110.4 . . ?
C38A C39A C40A 107.7(7) . . ?
C38A C39A H39A 110.2 . . ?
C40A C39A H39A 110.2 . . ?
C38A C39A H39B 110.2 . . ?
C40A C39A H39B 110.2 . . ?
H39A C39A H39B 108.5 . . ?
C38B C39B C40B 96.9(14) . . ?
C38B C39B H39C 112.4 . . ?
C40B C39B H39C 112.4 . . ?
C38B C39B H39D 112.4 . . ?
C40B C39B H39D 112.4 . . ?
H39C C39B H39D 109.9 . . ?
O1A C40A C39A 104.0(7) . . ?
O1A C40A H40A 111.0 . . ?
C39A C40A H40A 111.0 . . ?
O1A C40A H40B 111.0 . . ?
C39A C40A H40B 111.0 . . ?
H40A C40A H40B 109.0 . . ?
O1B C40B C39B 90.0(11) . . ?
O1B C40B H40C 113.6 . . ?
C39B C40B H40C 113.6 . . ?
O1B C40B H40D 113.6 . . ?
C39B C40B H40D 113.6 . . ?
H40C C40B H40D 110.9 . . ?

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
C6 N1 C2 C3 0.3(4) . . . . ?
Dy1 N1 C2 C3 -179.7(2) . . . . ?
C6 N1 C2 C1 -179.7(3) . . . . ?
Dy1 N1 C2 C1 0.3(4) . . . . ?
N1 C2 C3 C4 -0.4(5) . . . . ?
C1 C2 C3 C4 179.6(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C2 N1 C6 C5 0.3(4) . . . . ?
Dy1 N1 C6 C5 -179.72(19) . . . . ?
C2 N1 C6 C7 179.6(2) . . . . ?
Dy1 N1 C6 C7 -0.4(3) . . . . ?
C4 C5 C6 N1 -0.8(4) . . . . ?
C4 C5 C6 C7 179.9(3) . . . . ?
C11 N2 C7 C8 0.6(4) . . . . ?
Dy1 N2 C7 C8 -179.23(19) . . . . ?
C11 N2 C7 C6 -178.2(2) . . . . ?
Dy1 N2 C7 C6 2.0(3) . . . . ?
N1 C6 C7 N2 -1.1(4) . . . . ?
C5 C6 C7 N2 178.2(2) . . . . ?
N1 C6 C7 C8 -179.8(2) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
N2 C7 C8 C9 -1.2(4) . . . . ?
C6 C7 C8 C9 177.6(3) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 N2 -1.2(5) . . . . ?
C9 C10 C11 C12 178.7(3) . . . . ?
C7 N2 C11 C10 0.5(4) . . . . ?
Dy1 N2 C11 C10 -179.6(2) . . . . ?
C7 N2 C11 C12 -179.3(3) . . . . ?
Dy1 N2 C11 C12 0.5(4) . . . . ?
C18 N3 C14 C15 -5.5(4) . . . . ?
Dy1 N3 C14 C15 146.3(2) . . . . ?
C18 N3 C14 C13 172.0(3) . . . . ?
Dy1 N3 C14 C13 -36.2(4) . . . . ?
N3 C14 C15 C16 0.0(5) . . . . ?
C13 C14 C15 C16 -177.4(3) . . . . ?
C14 C15 C16 C17 3.1(4) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C14 N3 C18 C17 7.8(4) . . . . ?
Dy1 N3 C18 C17 -150.1(2) . . . . ?
C14 N3 C18 C19 -168.0(2) . . . . ?
Dy1 N3 C18 C19 34.1(3) . . . . ?
C16 C17 C18 N3 -4.8(4) . . . . ?
C16 C17 C18 C19 170.7(3) . . . . ?
C23 N4 C19 C20 -7.6(4) . . . . ?
Dy1 N4 C19 C20 147.4(2) . . . . ?
C23 N4 C19 C18 169.6(2) . . . . ?
Dy1 N4 C19 C18 -35.3(3) . . . . ?
N3 C18 C19 N4 0.8(3) . . . . ?
C17 C18 C19 N4 -174.8(2) . . . . ?
N3 C18 C19 C20 177.9(2) . . . . ?
C17 C18 C19 C20 2.3(4) . . . . ?
N4 C19 C20 C21 2.7(4) . . . . ?
C18 C19 C20 C21 -174.3(3) . . . . ?
C19 C20 C21 C22 3.0(4) . . . . ?
C20 C21 C22 C23 -3.9(5) . . . . ?
C19 N4 C23 C22 6.9(4) . . . . ?
Dy1 N4 C23 C22 -141.8(2) . . . . ?
C19 N4 C23 C24 -170.9(3) . . . . ?
Dy1 N4 C23 C24 40.3(4) . . . . ?
C21 C22 C23 N4 -1.1(5) . . . . ?
C21 C22 C23 C24 176.6(3) . . . . ?
C30 N5 C26 C27 7.7(4) . . . . ?
Dy1 N5 C26 C27 -140.3(3) . . . . ?
C30 N5 C26 C25 -171.1(3) . . . . ?
Dy1 N5 C26 C25 41.0(4) . . . . ?
N5 C26 C27 C28 -1.3(5) . . . . ?
C25 C26 C27 C28 177.4(3) . . . . ?
C26 C27 C28 C29 -3.3(4) . . . . ?
C27 C28 C29 C30 1.3(4) . . . . ?
C26 N5 C30 C29 -9.5(4) . . . . ?
Dy1 N5 C30 C29 145.7(2) . . . . ?
C26 N5 C30 C31 168.7(2) . . . . ?
Dy1 N5 C30 C31 -36.1(3) . . . . ?
C28 C29 C30 N5 5.2(4) . . . . ?
C28 C29 C30 C31 -172.9(3) . . . . ?
C35 N6 C31 C32 7.2(4) . . . . ?
Dy1 N6 C31 C32 -145.1(2) . . . . ?
C35 N6 C31 C30 -170.9(2) . . . . ?
Dy1 N6 C31 C30 36.8(3) . . . . ?
N5 C30 C31 N6 -0.3(3) . . . . ?
C29 C30 C31 N6 177.7(2) . . . . ?
N5 C30 C31 C32 -178.4(2) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
N6 C31 C32 C33 -2.4(4) . . . . ?
C30 C31 C32 C33 175.6(3) . . . . ?
C31 C32 C33 C34 -2.3(4) . . . . ?
C32 C33 C34 C35 2.2(4) . . . . ?
C31 N6 C35 C34 -7.6(4) . . . . ?
Dy1 N6 C35 C34 137.3(2) . . . . ?
C31 N6 C35 C36 170.5(3) . . . . ?
Dy1 N6 C35 C36 -44.6(3) . . . . ?
C33 C34 C35 N6 2.9(4) . . . . ?
C33 C34 C35 C36 -175.1(3) . . . . ?
C40A O1A C37A C38A -45.6(10) . . . . ?
C40B O1B C37B C38B 0(3) . . . . ?
O1A C37A C38A C39A 45.1(13) . . . . ?
O1B C37B C38B C39B 39(3) . . . . ?
C37A C38A C39A C40A -26.9(15) . . . . ?
C37B C38B C39B C40B -66(2) . . . . ?
C37A O1A C40A C39A 27.8(10) . . . . ?
C38A C39A C40A O1A 1.5(15) . . . . ?
C37B O1B C40B C39B -38(2) . . . . ?
C38B C39B C40B O1B 63.5(17) . . . . ?

_refine_diff_density_max         1.436
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.112



####################################################################### 
# 
# 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_3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2024981'
loop_
_audit_author_name
_audit_author_address
'yuyuan xiao'
;Peking University
China
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H80 Er2 N12'
_chemical_formula_weight         1532.07

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.3840(3)
_cell_length_b                   12.8468(3)
_cell_length_c                   13.6491(3)
_cell_angle_alpha                76.981(2)
_cell_angle_beta                 68.881(2)
_cell_angle_gamma                83.656(2)
_cell_volume                     1653.99(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    179.97(11)
_cell_measurement_reflns_used    14458
_cell_measurement_theta_min      2.5310
_cell_measurement_theta_max      29.3390

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             774
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.575
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.75228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.97(11)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19908
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.526
_diffrn_reflns_theta_max         27.481
_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             7571
_reflns_number_gt                7012
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7571
_refine_ls_number_parameters     433
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.007
_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 0.72122(2) 0.65106(2) 0.69757(2) 0.02055(4) Uani 1 1 d . . . . .
N1 N 0.8615(2) 0.79352(15) 0.58405(15) 0.0245(4) Uani 1 1 d . . . . .
N2 N 0.6844(2) 0.79646(15) 0.78311(15) 0.0239(4) Uani 1 1 d . . . . .
N3 N 0.8842(2) 0.55561(15) 0.77628(15) 0.0244(4) Uani 1 1 d . . . . .
N4 N 0.6889(2) 0.45922(15) 0.73436(15) 0.0246(4) Uani 1 1 d . . . . .
N5 N 0.6649(2) 0.68842(15) 0.54208(14) 0.0230(4) Uani 1 1 d . . . . .
N6 N 0.4857(2) 0.69407(15) 0.74154(14) 0.0223(4) Uani 1 1 d . . . . .
C1 C 1.0630(3) 0.6963(2) 0.4872(3) 0.0497(8) Uani 1 1 d . . . . .
H1A H 1.1345 0.7042 0.5139 0.075 Uiso 1 1 calc R U . . .
H1B H 1.1040 0.6866 0.4145 0.075 Uiso 1 1 calc R U . . .
H1C H 1.0100 0.6352 0.5306 0.075 Uiso 1 1 calc R U . . .
C2 C 0.9702(3) 0.7948(2) 0.4913(2) 0.0314(5) Uani 1 1 d . . . . .
C3 C 0.9967(3) 0.8811(2) 0.4084(2) 0.0360(6) Uani 1 1 d . . . . .
H3 H 1.0720 0.8797 0.3458 0.043 Uiso 1 1 calc R U . . .
C4 C 0.9086(3) 0.9722(2) 0.4194(2) 0.0351(6) Uani 1 1 d . . . . .
H4 H 0.9216 1.0301 0.3622 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8049(3) 0.97543(18) 0.51321(19) 0.0284(5) Uani 1 1 d . . . . .
H5 H 0.7478 1.0363 0.5212 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7828(2) 0.88667(18) 0.59921(18) 0.0234(5) Uani 1 1 d . . . . .
C7 C 0.6866(2) 0.88753(17) 0.70535(18) 0.0233(5) Uani 1 1 d . . . . .
C8 C 0.6006(3) 0.97708(18) 0.73427(19) 0.0280(5) Uani 1 1 d . . . . .
H8 H 0.5984 1.0371 0.6820 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5216(3) 0.9755(2) 0.8378(2) 0.0332(6) Uani 1 1 d . . . . .
H9 H 0.4619 1.0330 0.8563 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5302(3) 0.8862(2) 0.9177(2) 0.0343(6) Uani 1 1 d . . . . .
H10 H 0.4804 0.8860 0.9897 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6124(3) 0.8006(2) 0.88765(18) 0.0292(5) Uani 1 1 d . . . . .
C12 C 0.6332(4) 0.7059(2) 0.9680(2) 0.0431(7) Uani 1 1 d . . . . .
H12A H 0.6475 0.6426 0.9386 0.065 Uiso 1 1 calc R U . . .
H12B H 0.5529 0.6985 1.0319 0.065 Uiso 1 1 calc R U . . .
H12C H 0.7124 0.7159 0.9849 0.065 Uiso 1 1 calc R U . . .
C13 C 0.9994(3) 0.7186(2) 0.7656(3) 0.0514(9) Uani 1 1 d . . . . .
H13A H 1.0287 0.7404 0.6890 0.077 Uiso 1 1 calc R U . . .
H13B H 1.0670 0.7382 0.7906 0.077 Uiso 1 1 calc R U . . .
H13C H 0.9123 0.7534 0.7975 0.077 Uiso 1 1 calc R U . . .
C14 C 0.9843(3) 0.5999(2) 0.7965(2) 0.0316(5) Uani 1 1 d . . . . .
C15 C 1.0706(3) 0.5411(2) 0.8455(2) 0.0425(7) Uani 1 1 d . . . . .
H15 H 1.1365 0.5749 0.8577 0.051 Uiso 1 1 calc R U . . .
C16 C 1.0593(3) 0.4296(2) 0.8774(2) 0.0434(7) Uani 1 1 d . . . . .
H16 H 1.1170 0.3886 0.9110 0.052 Uiso 1 1 calc R U . . .
C17 C 0.9627(3) 0.3835(2) 0.8579(2) 0.0352(6) Uani 1 1 d . . . . .
H17 H 0.9538 0.3098 0.8789 0.042 Uiso 1 1 calc R U . . .
C18 C 0.8745(2) 0.44468(19) 0.80648(17) 0.0242(5) Uani 1 1 d . . . . .
C19 C 0.7740(3) 0.39512(19) 0.78396(18) 0.0253(5) Uani 1 1 d . . . . .
C20 C 0.7615(3) 0.2828(2) 0.8112(2) 0.0357(6) Uani 1 1 d . . . . .
H20 H 0.8166 0.2412 0.8468 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6708(3) 0.2345(2) 0.7864(2) 0.0421(7) Uani 1 1 d . . . . .
H21 H 0.6651 0.1605 0.8029 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5864(3) 0.2979(2) 0.7358(2) 0.0374(6) Uani 1 1 d . . . . .
H22 H 0.5237 0.2665 0.7179 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5960(3) 0.4079(2) 0.71216(19) 0.0313(5) Uani 1 1 d . . . . .
C24 C 0.5001(3) 0.4725(2) 0.6608(3) 0.0481(8) Uani 1 1 d . . . . .
H24A H 0.4376 0.5145 0.7090 0.072 Uiso 1 1 calc R U . . .
H24B H 0.4485 0.4255 0.6443 0.072 Uiso 1 1 calc R U . . .
H24C H 0.5525 0.5189 0.5959 0.072 Uiso 1 1 calc R U . . .
C25 C 0.8229(3) 0.5695(2) 0.4365(2) 0.0441(7) Uani 1 1 d . . . . .
H25A H 0.8537 0.5499 0.4968 0.066 Uiso 1 1 calc R U . . .
H25B H 0.9015 0.5778 0.3713 0.066 Uiso 1 1 calc R U . . .
H25C H 0.7662 0.5146 0.4379 0.066 Uiso 1 1 calc R U . . .
C26 C 0.7406(3) 0.67305(19) 0.44183(19) 0.0291(5) Uani 1 1 d . . . . .
C27 C 0.7383(3) 0.7448(2) 0.35160(18) 0.0316(5) Uani 1 1 d . . . . .
H27 H 0.7916 0.7320 0.2840 0.038 Uiso 1 1 calc R U . . .
C28 C 0.6542(3) 0.83780(19) 0.36252(18) 0.0290(5) Uani 1 1 d . . . . .
H28 H 0.6565 0.8899 0.3024 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5695(2) 0.85122(18) 0.46156(18) 0.0252(5) Uani 1 1 d . . . . .
H29 H 0.5103 0.9111 0.4689 0.030 Uiso 1 1 calc R U . . .
C30 C 0.5707(2) 0.77473(17) 0.55339(18) 0.0220(5) Uani 1 1 d . . . . .
C31 C 0.4754(2) 0.77753(17) 0.65954(17) 0.0216(4) Uani 1 1 d . . . . .
C32 C 0.3719(2) 0.85828(18) 0.68308(19) 0.0255(5) Uani 1 1 d . . . . .
H32 H 0.3673 0.9159 0.6291 0.031 Uiso 1 1 calc R U . . .
C33 C 0.2787(2) 0.85256(19) 0.7839(2) 0.0315(6) Uani 1 1 d . . . . .
H33 H 0.2129 0.9073 0.8000 0.038 Uiso 1 1 calc R U . . .
C34 C 0.2835(3) 0.7618(2) 0.86426(19) 0.0314(5) Uani 1 1 d . . . . .
H34 H 0.2178 0.7545 0.9329 0.038 Uiso 1 1 calc R U . . .
C35 C 0.3854(3) 0.6857(2) 0.83957(18) 0.0277(5) Uani 1 1 d . . . . .
C36 C 0.3911(3) 0.5843(2) 0.9181(2) 0.0393(7) Uani 1 1 d . . . . .
H36A H 0.3441 0.5296 0.9077 0.059 Uiso 1 1 calc R U . . .
H36B H 0.3473 0.5964 0.9898 0.059 Uiso 1 1 calc R U . . .
H36C H 0.4858 0.5618 0.9070 0.059 Uiso 1 1 calc R U . . .
C37 C -0.1340(13) 0.9762(10) 0.9049(10) 0.0835(19) Uani 0.5 1 d D . P A -1
H37A H -0.1126 0.9068 0.8867 0.125 Uiso 0.5 1 calc R U P A -1
H37B H -0.1154 1.0300 0.8404 0.125 Uiso 0.5 1 calc R U P A -1
H37C H -0.2298 0.9809 0.9481 0.125 Uiso 0.5 1 calc R U P A -1
C38 C -0.0487(6) 0.9928(4) 0.9649(4) 0.0455(14) Uani 0.5 1 d DG . P A -1
C39 C -0.0676(6) 0.9315(4) 1.0666(4) 0.0544(12) Uani 0.5 1 d G . P A -1
H39 H -0.1343 0.8797 1.0966 0.065 Uiso 0.5 1 calc R U P A -1
C40 C 0.0134(7) 0.9475(5) 1.1235(4) 0.074(2) Uani 0.5 1 d G . P A -1
H40 H 0.0008 0.9064 1.1915 0.089 Uiso 0.5 1 calc R U P A -1
C41 C 0.1132(7) 1.0248(6) 1.0786(6) 0.0835(19) Uani 0.5 1 d G . P A -1
H41 H 0.1673 1.0356 1.1167 0.100 Uiso 0.5 1 calc R U P A -1
C42 C 0.1320(6) 1.0862(5) 0.9769(6) 0.092(3) Uani 0.5 1 d G . P A -1
H42 H 0.1987 1.1380 0.9470 0.111 Uiso 0.5 1 calc R U P A -1
C43 C 0.0510(6) 1.0702(4) 0.9201(4) 0.0544(12) Uani 0.5 1 d G . P A -1
H43 H 0.0636 1.1112 0.8520 0.065 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 N6 2.3321(19) . ?
Er1 N5 2.3344(18) . ?
Er1 N2 2.3455(18) . ?
Er1 N1 2.3574(19) . ?
Er1 N3 2.4042(19) . ?
Er1 N4 2.4376(19) . ?
N1 C2 1.358(3) . ?
N1 C6 1.384(3) . ?
N2 C11 1.362(3) . ?
N2 C7 1.387(3) . ?
N3 C14 1.374(3) . ?
N3 C18 1.396(3) . ?
N4 C23 1.378(3) . ?
N4 C19 1.391(3) . ?
N5 C26 1.357(3) . ?
N5 C30 1.392(3) . ?
N6 C35 1.358(3) . ?
N6 C31 1.391(3) . ?
C1 C2 1.502(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.365(3) . ?
C3 C4 1.404(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.350(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.411(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.435(3) . ?
C7 C8 1.414(3) . ?
C8 C9 1.351(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.414(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.360(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.497(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.498(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.370(3) . ?
C15 C16 1.405(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.349(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.416(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.434(3) . ?
C19 C20 1.416(4) . ?
C20 C21 1.356(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.493(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.501(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.368(3) . ?
C27 C28 1.403(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.359(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.411(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.436(3) . ?
C31 C32 1.411(3) . ?
C32 C33 1.358(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.419(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.361(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.500(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.464(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?

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
N6 Er1 N5 70.69(6) . . ?
N6 Er1 N2 74.89(7) . . ?
N5 Er1 N2 113.91(6) . . ?
N6 Er1 N1 113.04(6) . . ?
N5 Er1 N1 74.78(7) . . ?
N2 Er1 N1 69.56(7) . . ?
N6 Er1 N3 140.87(6) . . ?
N5 Er1 N3 143.42(7) . . ?
N2 Er1 N3 95.99(6) . . ?
N1 Er1 N3 98.20(7) . . ?
N6 Er1 N4 93.84(6) . . ?
N5 Er1 N4 95.32(6) . . ?
N2 Er1 N4 141.93(6) . . ?
N1 Er1 N4 145.28(7) . . ?
N3 Er1 N4 69.84(6) . . ?
C2 N1 C6 118.7(2) . . ?
C2 N1 Er1 129.71(16) . . ?
C6 N1 Er1 106.71(14) . . ?
C11 N2 C7 118.59(19) . . ?
C11 N2 Er1 128.74(15) . . ?
C7 N2 Er1 106.23(13) . . ?
C14 N3 C18 116.8(2) . . ?
C14 N3 Er1 126.27(15) . . ?
C18 N3 Er1 116.95(15) . . ?
C23 N4 C19 116.9(2) . . ?
C23 N4 Er1 127.35(16) . . ?
C19 N4 Er1 115.74(14) . . ?
C26 N5 C30 118.58(19) . . ?
C26 N5 Er1 130.04(16) . . ?
C30 N5 Er1 105.25(13) . . ?
C35 N6 C31 118.6(2) . . ?
C35 N6 Er1 129.29(15) . . ?
C31 N6 Er1 105.28(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.4(2) . . ?
N1 C2 C1 115.6(2) . . ?
C3 C2 C1 122.0(2) . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N1 C6 C5 119.5(2) . . ?
N1 C6 C7 116.5(2) . . ?
C5 C6 C7 124.0(2) . . ?
N2 C7 C8 119.6(2) . . ?
N2 C7 C6 117.0(2) . . ?
C8 C7 C6 123.4(2) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 118.9(2) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 N2 122.5(2) . . ?
C10 C11 C12 121.9(2) . . ?
N2 C11 C12 115.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N3 123.3(2) . . ?
C15 C14 C13 117.7(2) . . ?
N3 C14 C13 119.0(2) . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 118.2(2) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C16 C17 C18 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
N3 C18 C17 120.2(2) . . ?
N3 C18 C19 118.4(2) . . ?
C17 C18 C19 121.4(2) . . ?
N4 C19 C20 120.3(2) . . ?
N4 C19 C18 118.9(2) . . ?
C20 C19 C18 120.8(2) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 118.6(2) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N4 C23 C22 122.8(2) . . ?
N4 C23 C24 119.5(2) . . ?
C22 C23 C24 117.7(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C27 122.6(2) . . ?
N5 C26 C25 115.3(2) . . ?
C27 C26 C25 122.1(2) . . ?
C26 C27 C28 119.0(2) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
N5 C30 C29 119.4(2) . . ?
N5 C30 C31 116.88(19) . . ?
C29 C30 C31 123.7(2) . . ?
N6 C31 C32 119.5(2) . . ?
N6 C31 C30 117.1(2) . . ?
C32 C31 C30 123.4(2) . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.0(2) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 119.1(2) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 N6 122.7(2) . . ?
C34 C35 C36 122.0(2) . . ?
N6 C35 C36 115.3(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 120.0 . . ?
C39 C38 C37 120.1(7) . . ?
C43 C38 C37 119.9(7) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -6.4(4) . . . . ?
Er1 N1 C2 C3 145.2(2) . . . . ?
C6 N1 C2 C1 171.3(2) . . . . ?
Er1 N1 C2 C1 -37.1(3) . . . . ?
N1 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C3 C4 -177.5(3) . . . . ?
C2 C3 C4 C5 4.0(4) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C2 N1 C6 C5 8.7(3) . . . . ?
Er1 N1 C6 C5 -148.82(18) . . . . ?
C2 N1 C6 C7 -168.4(2) . . . . ?
Er1 N1 C6 C7 34.0(2) . . . . ?
C4 C5 C6 N1 -4.8(3) . . . . ?
C4 C5 C6 C7 172.1(2) . . . . ?
C11 N2 C7 C8 -8.2(3) . . . . ?
Er1 N2 C7 C8 146.10(18) . . . . ?
C11 N2 C7 C6 169.0(2) . . . . ?
Er1 N2 C7 C6 -36.8(2) . . . . ?
N1 C6 C7 N2 1.8(3) . . . . ?
C5 C6 C7 N2 -175.2(2) . . . . ?
N1 C6 C7 C8 178.8(2) . . . . ?
C5 C6 C7 C8 1.8(4) . . . . ?
N2 C7 C8 C9 3.0(3) . . . . ?
C6 C7 C8 C9 -174.0(2) . . . . ?
C7 C8 C9 C10 3.0(4) . . . . ?
C8 C9 C10 C11 -3.8(4) . . . . ?
C9 C10 C11 N2 -1.7(4) . . . . ?
C9 C10 C11 C12 176.4(3) . . . . ?
C7 N2 C11 C10 7.6(3) . . . . ?
Er1 N2 C11 C10 -140.1(2) . . . . ?
C7 N2 C11 C12 -170.5(2) . . . . ?
Er1 N2 C11 C12 41.7(3) . . . . ?
C18 N3 C14 C15 -1.2(4) . . . . ?
Er1 N3 C14 C15 177.4(2) . . . . ?
C18 N3 C14 C13 179.9(2) . . . . ?
Er1 N3 C14 C13 -1.6(3) . . . . ?
N3 C14 C15 C16 0.2(4) . . . . ?
C13 C14 C15 C16 179.2(3) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C14 N3 C18 C17 1.6(3) . . . . ?
Er1 N3 C18 C17 -177.03(17) . . . . ?
C14 N3 C18 C19 -178.3(2) . . . . ?
Er1 N3 C18 C19 3.1(3) . . . . ?
C16 C17 C18 N3 -1.2(4) . . . . ?
C16 C17 C18 C19 178.6(2) . . . . ?
C23 N4 C19 C20 -1.1(3) . . . . ?
Er1 N4 C19 C20 178.52(19) . . . . ?
C23 N4 C19 C18 178.6(2) . . . . ?
Er1 N4 C19 C18 -1.8(3) . . . . ?
N3 C18 C19 N4 -0.9(3) . . . . ?
C17 C18 C19 N4 179.3(2) . . . . ?
N3 C18 C19 C20 178.9(2) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
N4 C19 C20 C21 2.5(4) . . . . ?
C18 C19 C20 C21 -177.3(2) . . . . ?
C19 C20 C21 C22 -1.8(4) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C19 N4 C23 C22 -0.9(3) . . . . ?
Er1 N4 C23 C22 179.57(18) . . . . ?
C19 N4 C23 C24 178.9(2) . . . . ?
Er1 N4 C23 C24 -0.7(3) . . . . ?
C21 C22 C23 N4 1.6(4) . . . . ?
C21 C22 C23 C24 -178.2(3) . . . . ?
C30 N5 C26 C27 6.8(4) . . . . ?
Er1 N5 C26 C27 -141.3(2) . . . . ?
C30 N5 C26 C25 -170.8(2) . . . . ?
Er1 N5 C26 C25 41.1(3) . . . . ?
N5 C26 C27 C28 -0.2(4) . . . . ?
C25 C26 C27 C28 177.2(3) . . . . ?
C26 C27 C28 C29 -4.8(4) . . . . ?
C27 C28 C29 C30 3.1(4) . . . . ?
C26 N5 C30 C29 -8.4(3) . . . . ?
Er1 N5 C30 C29 146.86(17) . . . . ?
C26 N5 C30 C31 169.0(2) . . . . ?
Er1 N5 C30 C31 -35.8(2) . . . . ?
C28 C29 C30 N5 3.5(3) . . . . ?
C28 C29 C30 C31 -173.7(2) . . . . ?
C35 N6 C31 C32 7.9(3) . . . . ?
Er1 N6 C31 C32 -145.89(17) . . . . ?
C35 N6 C31 C30 -170.6(2) . . . . ?
Er1 N6 C31 C30 35.6(2) . . . . ?
N5 C30 C31 N6 0.1(3) . . . . ?
C29 C30 C31 N6 177.4(2) . . . . ?
N5 C30 C31 C32 -178.3(2) . . . . ?
C29 C30 C31 C32 -1.0(3) . . . . ?
N6 C31 C32 C33 -2.9(3) . . . . ?
C30 C31 C32 C33 175.4(2) . . . . ?
C31 C32 C33 C34 -2.7(4) . . . . ?
C32 C33 C34 C35 3.3(4) . . . . ?
C33 C34 C35 N6 1.8(4) . . . . ?
C33 C34 C35 C36 -175.7(2) . . . . ?
C31 N6 C35 C34 -7.4(3) . . . . ?
Er1 N6 C35 C34 139.2(2) . . . . ?
C31 N6 C35 C36 170.3(2) . . . . ?
Er1 N6 C35 C36 -43.1(3) . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C37 C38 C39 C40 -179.9(8) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C37 C38 C43 C42 179.9(8) . . . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.119



####################################################################### 
# 
# 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_3_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2024982'
loop_
_audit_author_name
_audit_author_address
'yuyuan xiao'
;Peking University
China
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 Ho N6'
_chemical_formula_weight         717.64

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.8019(2)
_cell_length_b                   12.9291(2)
_cell_length_c                   14.0576(2)
_cell_angle_alpha                107.816(2)
_cell_angle_beta                 111.215(2)
_cell_angle_gamma                92.074(2)
_cell_volume                     1718.41(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    15639
_cell_measurement_theta_min      2.5150
_cell_measurement_theta_max      29.3810

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             722
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.334
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.81812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20555
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7862
_reflns_number_gt                7372
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0368P)²+0.4823P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7862
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001

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
Ho1 Ho 0.62073(2) 0.63144(2) 0.32627(2) 0.01775(4) Uani 1 1 d . . . . .
N1 N 0.38821(19) 0.53518(15) 0.22148(15) 0.0196(4) Uani 1 1 d . . . . .
N2 N 0.61175(19) 0.43253(16) 0.27555(15) 0.0204(4) Uani 1 1 d . . . . .
N3 N 0.82446(19) 0.67113(16) 0.30967(15) 0.0201(4) Uani 1 1 d . . . . .
N4 N 0.80013(19) 0.68256(16) 0.49759(15) 0.0208(4) Uani 1 1 d . . . . .
N5 N 0.59137(18) 0.77201(16) 0.24937(15) 0.0201(4) Uani 1 1 d . . . . .
N6 N 0.56646(19) 0.78544(16) 0.43756(16) 0.0217(4) Uani 1 1 d . . . . .
C1 C 0.2891(3) 0.7060(2) 0.2305(3) 0.0387(7) Uani 1 1 d . . . . .
H1A H 0.3250 0.7361 0.3084 0.058 Uiso 1 1 calc R U . . .
H1B H 0.2026 0.7269 0.2017 0.058 Uiso 1 1 calc R U . . .
H1C H 0.3490 0.7339 0.2044 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2744(2) 0.5829(2) 0.1948(2) 0.0247(5) Uani 1 1 d . . . . .
C3 C 0.1466(3) 0.5233(2) 0.1368(2) 0.0302(6) Uani 1 1 d . . . . .
H3 H 0.0725 0.5592 0.1222 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1289(2) 0.4084(2) 0.1000(2) 0.0297(6) Uani 1 1 d . . . . .
H4 H 0.0430 0.3670 0.0604 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2380(2) 0.3580(2) 0.1227(2) 0.0254(5) Uani 1 1 d . . . . .
H5 H 0.2270 0.2815 0.0968 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3692(2) 0.42059(18) 0.18560(17) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.4845(2) 0.36760(18) 0.21437(18) 0.0192(4) Uani 1 1 d . . . . .
C8 C 0.4707(3) 0.2517(2) 0.1815(2) 0.0262(5) Uani 1 1 d . . . . .
H8 H 0.3853 0.2096 0.1409 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5793(3) 0.1999(2) 0.2076(2) 0.0324(6) Uani 1 1 d . . . . .
H9 H 0.5691 0.1234 0.1851 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7068(3) 0.2651(2) 0.2693(2) 0.0311(6) Uani 1 1 d . . . . .
H10 H 0.7827 0.2320 0.2885 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7199(2) 0.3780(2) 0.3014(2) 0.0257(5) Uani 1 1 d . . . . .
C12 C 0.8581(3) 0.4436(2) 0.3673(3) 0.0419(7) Uani 1 1 d . . . . .
H12A H 0.8829 0.4815 0.3261 0.063 Uiso 1 1 calc R U . . .
H12B H 0.9211 0.3952 0.3852 0.063 Uiso 1 1 calc R U . . .
H12C H 0.8593 0.4964 0.4328 0.063 Uiso 1 1 calc R U . . .
C13 C 0.7862(3) 0.5443(2) 0.1302(2) 0.0371(7) Uani 1 1 d . . . . .
H13A H 0.8442 0.4914 0.1434 0.056 Uiso 1 1 calc R U . . .
H13B H 0.7736 0.5508 0.0611 0.056 Uiso 1 1 calc R U . . .
H13C H 0.7006 0.5207 0.1297 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8493(2) 0.6547(2) 0.21859(19) 0.0248(5) Uani 1 1 d . . . . .
C15 C 0.9293(2) 0.7312(2) 0.2081(2) 0.0258(5) Uani 1 1 d . . . . .
H15 H 0.9407 0.7191 0.1433 0.031 Uiso 1 1 calc R U . . .
C16 C 0.9944(2) 0.8289(2) 0.2973(2) 0.0259(5) Uani 1 1 d . . . . .
H16 H 1.0469 0.8831 0.2910 0.031 Uiso 1 1 calc R U . . .
C17 C 0.9801(2) 0.84349(19) 0.39209(19) 0.0231(5) Uani 1 1 d . . . . .
H17 H 1.0255 0.9066 0.4518 0.028 Uiso 1 1 calc R U . . .
C18 C 0.8960(2) 0.76285(18) 0.40064(18) 0.0191(4) Uani 1 1 d . . . . .
C19 C 0.8833(2) 0.76917(19) 0.50074(19) 0.0195(4) Uani 1 1 d . . . . .
C20 C 0.9537(2) 0.85582(19) 0.60058(19) 0.0230(5) Uani 1 1 d . . . . .
H20 H 1.0037 0.9169 0.6022 0.028 Uiso 1 1 calc R U . . .
C21 C 0.9485(3) 0.8502(2) 0.6935(2) 0.0281(5) Uani 1 1 d . . . . .
H21 H 0.9931 0.9080 0.7586 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8750(3) 0.7564(2) 0.6912(2) 0.0303(6) Uani 1 1 d . . . . .
H22 H 0.8749 0.7495 0.7551 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8040(3) 0.6759(2) 0.5932(2) 0.0274(5) Uani 1 1 d . . . . .
C24 C 0.7277(4) 0.5716(3) 0.5846(3) 0.0454(8) Uani 1 1 d . . . . .
H24A H 0.6518 0.5445 0.5162 0.068 Uiso 1 1 calc R U . . .
H24B H 0.6968 0.5863 0.6427 0.068 Uiso 1 1 calc R U . . .
H24C H 0.7858 0.5172 0.5893 0.068 Uiso 1 1 calc R U . . .
C25 C 0.5042(3) 0.6643(2) 0.0569(2) 0.0374(7) Uani 1 1 d . . . . .
H25A H 0.5098 0.6033 0.0828 0.056 Uiso 1 1 calc R U . . .
H25B H 0.5403 0.6505 0.0018 0.056 Uiso 1 1 calc R U . . .
H25C H 0.4117 0.6731 0.0268 0.056 Uiso 1 1 calc R U . . .
C26 C 0.5837(2) 0.7676(2) 0.1495(2) 0.0267(5) Uani 1 1 d . . . . .
C27 C 0.6406(3) 0.8535(2) 0.1324(2) 0.0307(6) Uani 1 1 d . . . . .
H27 H 0.6347 0.8477 0.0633 0.037 Uiso 1 1 calc R U . . .
C28 C 0.7076(3) 0.9500(2) 0.2213(2) 0.0287(5) Uani 1 1 d . . . . .
H28 H 0.7514 1.0072 0.2121 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7089(2) 0.96011(19) 0.3209(2) 0.0237(5) Uani 1 1 d . . . . .
H29 H 0.7501 1.0253 0.3790 0.028 Uiso 1 1 calc R U . . .
C30 C 0.6469(2) 0.87067(18) 0.33594(19) 0.0201(5) Uani 1 1 d . . . . .
C31 C 0.6333(2) 0.87828(18) 0.43560(19) 0.0200(5) Uani 1 1 d . . . . .
C32 C 0.6750(2) 0.97589(19) 0.52687(19) 0.0232(5) Uani 1 1 d . . . . .
H32 H 0.7251 1.0367 0.5281 0.028 Uiso 1 1 calc R U . . .
C33 C 0.6425(3) 0.9817(2) 0.6127(2) 0.0284(5) Uani 1 1 d . . . . .
H33 H 0.6718 1.0457 0.6733 0.034 Uiso 1 1 calc R U . . .
C34 C 0.5642(3) 0.8904(2) 0.6098(2) 0.0289(5) Uani 1 1 d . . . . .
H34 H 0.5367 0.8945 0.6661 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5295(2) 0.7953(2) 0.5217(2) 0.0263(5) Uani 1 1 d . . . . .
C36 C 0.4417(4) 0.6955(3) 0.5109(3) 0.0441(8) Uani 1 1 d . . . . .
H36A H 0.3488 0.7031 0.4806 0.066 Uiso 1 1 calc R U . . .
H36B H 0.4628 0.6893 0.5812 0.066 Uiso 1 1 calc R U . . .
H36C H 0.4576 0.6307 0.4640 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
Ho1 N3 2.3503(19) . ?
Ho1 N4 2.3554(19) . ?
Ho1 N5 2.3597(19) . ?
Ho1 N6 2.3660(19) . ?
Ho1 N2 2.4374(19) . ?
Ho1 N1 2.4498(19) . ?
N1 C2 1.376(3) . ?
N1 C6 1.392(3) . ?
N2 C11 1.379(3) . ?
N2 C7 1.397(3) . ?
N3 C14 1.357(3) . ?
N3 C18 1.389(3) . ?
N4 C23 1.359(3) . ?
N4 C19 1.390(3) . ?
N5 C26 1.359(3) . ?
N5 C30 1.391(3) . ?
N6 C35 1.352(3) . ?
N6 C31 1.391(3) . ?
C1 C2 1.499(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.374(3) . ?
C3 C4 1.396(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.351(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.421(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.432(3) . ?
C7 C8 1.411(3) . ?
C8 C9 1.362(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.495(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.509(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.366(3) . ?
C15 C16 1.411(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.419(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.441(3) . ?
C19 C20 1.417(3) . ?
C20 C21 1.351(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.410(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.504(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.503(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.374(4) . ?
C27 C28 1.403(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.360(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.424(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.435(3) . ?
C31 C32 1.411(3) . ?
C32 C33 1.356(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.408(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.373(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.508(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
N3 Ho1 N4 70.28(7) . . ?
N3 Ho1 N5 74.51(7) . . ?
N4 Ho1 N5 113.57(6) . . ?
N3 Ho1 N6 113.08(7) . . ?
N4 Ho1 N6 74.89(7) . . ?
N5 Ho1 N6 69.95(7) . . ?
N3 Ho1 N2 96.74(7) . . ?
N4 Ho1 N2 98.00(6) . . ?
N5 Ho1 N2 140.99(6) . . ?
N6 Ho1 N2 143.86(6) . . ?
N3 Ho1 N1 142.59(6) . . ?
N4 Ho1 N1 143.75(6) . . ?
N5 Ho1 N1 94.62(6) . . ?
N6 Ho1 N1 95.47(6) . . ?
N2 Ho1 N1 69.14(6) . . ?
C2 N1 C6 116.70(19) . . ?
C2 N1 Ho1 126.62(15) . . ?
C6 N1 Ho1 116.68(14) . . ?
C11 N2 C7 117.0(2) . . ?
C11 N2 Ho1 126.34(15) . . ?
C7 N2 Ho1 116.69(14) . . ?
C14 N3 C18 118.71(19) . . ?
C14 N3 Ho1 129.28(15) . . ?
C18 N3 Ho1 104.78(14) . . ?
C23 N4 C19 118.30(19) . . ?
C23 N4 Ho1 130.51(16) . . ?
C19 N4 Ho1 104.87(13) . . ?
C26 N5 C30 119.0(2) . . ?
C26 N5 Ho1 128.88(16) . . ?
C30 N5 Ho1 106.05(14) . . ?
C35 N6 C31 118.6(2) . . ?
C35 N6 Ho1 130.22(15) . . ?
C31 N6 Ho1 106.33(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.3(2) . . ?
N1 C2 C1 119.0(2) . . ?
C3 C2 C1 117.7(2) . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N1 C6 C5 120.5(2) . . ?
N1 C6 C7 118.53(19) . . ?
C5 C6 C7 121.0(2) . . ?
N2 C7 C8 120.2(2) . . ?
N2 C7 C6 118.94(19) . . ?
C8 C7 C6 120.8(2) . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 118.1(2) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 N2 123.0(2) . . ?
C10 C11 C12 117.9(2) . . ?
N2 C11 C12 119.1(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 122.7(2) . . ?
N3 C14 C13 115.6(2) . . ?
C15 C14 C13 121.7(2) . . ?
C14 C15 C16 118.9(2) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
N3 C18 C17 119.3(2) . . ?
N3 C18 C19 117.4(2) . . ?
C17 C18 C19 123.2(2) . . ?
N4 C19 C20 119.5(2) . . ?
N4 C19 C18 116.9(2) . . ?
C20 C19 C18 123.6(2) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.7(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 118.7(2) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
N4 C23 C22 122.9(2) . . ?
N4 C23 C24 115.3(2) . . ?
C22 C23 C24 121.8(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C27 122.6(2) . . ?
N5 C26 C25 116.1(2) . . ?
C27 C26 C25 121.3(2) . . ?
C26 C27 C28 118.7(2) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
N5 C30 C29 119.2(2) . . ?
N5 C30 C31 117.6(2) . . ?
C29 C30 C31 123.2(2) . . ?
N6 C31 C32 119.3(2) . . ?
N6 C31 C30 116.9(2) . . ?
C32 C31 C30 123.6(2) . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.7(2) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 118.4(2) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
N6 C35 C34 123.1(2) . . ?
N6 C35 C36 115.5(2) . . ?
C34 C35 C36 121.4(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C6 N1 C2 C3 0.7(4) . . . . ?
Ho1 N1 C2 C3 -179.04(19) . . . . ?
C6 N1 C2 C1 -179.5(2) . . . . ?
Ho1 N1 C2 C1 0.7(3) . . . . ?
N1 C2 C3 C4 -1.6(4) . . . . ?
C1 C2 C3 C4 178.6(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
C2 N1 C6 C5 1.3(3) . . . . ?
Ho1 N1 C6 C5 -178.92(16) . . . . ?
C2 N1 C6 C7 -178.2(2) . . . . ?
Ho1 N1 C6 C7 1.6(3) . . . . ?
C4 C5 C6 N1 -2.5(4) . . . . ?
C4 C5 C6 C7 176.9(2) . . . . ?
C11 N2 C7 C8 -0.2(3) . . . . ?
Ho1 N2 C7 C8 179.82(17) . . . . ?
C11 N2 C7 C6 180.0(2) . . . . ?
Ho1 N2 C7 C6 0.0(3) . . . . ?
N1 C6 C7 N2 -1.1(3) . . . . ?
C5 C6 C7 N2 179.4(2) . . . . ?
N1 C6 C7 C8 179.1(2) . . . . ?
C5 C6 C7 C8 -0.4(3) . . . . ?
N2 C7 C8 C9 -0.2(4) . . . . ?
C6 C7 C8 C9 179.6(2) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 N2 -0.2(4) . . . . ?
C9 C10 C11 C12 179.9(3) . . . . ?
C7 N2 C11 C10 0.4(4) . . . . ?
Ho1 N2 C11 C10 -179.66(19) . . . . ?
C7 N2 C11 C12 -179.7(2) . . . . ?
Ho1 N2 C11 C12 0.3(3) . . . . ?
C18 N3 C14 C15 -8.2(3) . . . . ?
Ho1 N3 C14 C15 137.3(2) . . . . ?
C18 N3 C14 C13 169.9(2) . . . . ?
Ho1 N3 C14 C13 -44.7(3) . . . . ?
N3 C14 C15 C16 3.3(4) . . . . ?
C13 C14 C15 C16 -174.7(2) . . . . ?
C14 C15 C16 C17 2.1(4) . . . . ?
C15 C16 C17 C18 -2.4(4) . . . . ?
C14 N3 C18 C17 7.7(3) . . . . ?
Ho1 N3 C18 C17 -145.28(18) . . . . ?
C14 N3 C18 C19 -170.5(2) . . . . ?
Ho1 N3 C18 C19 36.5(2) . . . . ?
C16 C17 C18 N3 -2.6(3) . . . . ?
C16 C17 C18 C19 175.6(2) . . . . ?
C23 N4 C19 C20 -9.3(3) . . . . ?
Ho1 N4 C19 C20 145.70(18) . . . . ?
C23 N4 C19 C18 168.7(2) . . . . ?
Ho1 N4 C19 C18 -36.3(2) . . . . ?
N3 C18 C19 N4 0.0(3) . . . . ?
C17 C18 C19 N4 -178.2(2) . . . . ?
N3 C18 C19 C20 177.8(2) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
N4 C19 C20 C21 5.2(3) . . . . ?
C18 C19 C20 C21 -172.6(2) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C20 C21 C22 C23 -3.8(4) . . . . ?
C19 N4 C23 C22 7.1(4) . . . . ?
Ho1 N4 C23 C22 -140.4(2) . . . . ?
C19 N4 C23 C24 -171.1(2) . . . . ?
Ho1 N4 C23 C24 41.4(3) . . . . ?
C21 C22 C23 N4 -0.5(4) . . . . ?
C21 C22 C23 C24 177.6(3) . . . . ?
C30 N5 C26 C27 6.6(4) . . . . ?
Ho1 N5 C26 C27 -141.8(2) . . . . ?
C30 N5 C26 C25 -171.1(2) . . . . ?
Ho1 N5 C26 C25 40.4(3) . . . . ?
N5 C26 C27 C28 -0.9(4) . . . . ?
C25 C26 C27 C28 176.7(3) . . . . ?
C26 C27 C28 C29 -3.9(4) . . . . ?
C27 C28 C29 C30 2.7(4) . . . . ?
C26 N5 C30 C29 -7.6(3) . . . . ?
Ho1 N5 C30 C29 147.36(17) . . . . ?
C26 N5 C30 C31 169.7(2) . . . . ?
Ho1 N5 C30 C31 -35.3(2) . . . . ?
C28 C29 C30 N5 3.0(3) . . . . ?
C28 C29 C30 C31 -174.2(2) . . . . ?
C35 N6 C31 C32 7.7(3) . . . . ?
Ho1 N6 C31 C32 -150.09(18) . . . . ?
C35 N6 C31 C30 -167.9(2) . . . . ?
Ho1 N6 C31 C30 34.3(2) . . . . ?
N5 C30 C31 N6 0.7(3) . . . . ?
C29 C30 C31 N6 177.9(2) . . . . ?
N5 C30 C31 C32 -174.7(2) . . . . ?
C29 C30 C31 C32 2.5(3) . . . . ?
N6 C31 C32 C33 -4.4(3) . . . . ?
C30 C31 C32 C33 170.8(2) . . . . ?
C31 C32 C33 C34 -1.3(4) . . . . ?
C32 C33 C34 C35 3.8(4) . . . . ?
C31 N6 C35 C34 -5.4(4) . . . . ?
Ho1 N6 C35 C34 146.2(2) . . . . ?
C31 N6 C35 C36 172.2(2) . . . . ?
Ho1 N6 C35 C36 -36.2(3) . . . . ?
C33 C34 C35 N6 -0.3(4) . . . . ?
C33 C34 C35 C36 -177.8(3) . . . . ?

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.129




