# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_muldr174
_database_code_depnum_ccdc_archive 'CCDC 2312212'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H36 Ga3 Ho'
_chemical_formula_weight         554.50

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'
Ga Ga 0.2307 1.6083 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.6111(4)
_cell_length_b                   17.6111(4)
_cell_length_c                   26.4443(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8201.7(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    75025
_cell_measurement_theta_min      4.77
_cell_measurement_theta_max      59.21

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    7.698
_shelx_estimated_absorpt_T_min   0.091
_shelx_estimated_absorpt_T_max   0.206
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0375
_exptl_absorpt_correction_T_max  0.1329
_exptl_absorpt_process_details   mulabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76662
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         4.834
_diffrn_reflns_theta_max         29.234
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5511
_reflns_number_gt                5244
_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       X-AREA
_computing_cell_refinement       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0154P)²+50.9923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5511
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.395
_refine_ls_restrained_S_all      1.395
_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
Ho1 Ho 0.26881(2) 0.28063(2) 0.02309(2) 0.02624(6) Uani 1 1 d . . . . .
C1 C 0.3064(3) 0.1838(3) -0.04180(19) 0.0347(10) Uani 1 1 d . . . . .
H1A H 0.3233 0.1679 -0.0081 0.052 Uiso 1 1 calc R U . . .
H1B H 0.3201 0.2371 -0.0472 0.052 Uiso 1 1 calc R U . . .
H1C H 0.3311 0.1522 -0.0675 0.052 Uiso 1 1 calc R U . . .
Ga1 Ga 0.18763(3) 0.17144(3) -0.04725(2) 0.03471(12) Uani 1 1 d . . . . .
C4 C 0.1669(3) 0.0668(3) -0.0234(2) 0.0425(12) Uani 1 1 d . . . . .
H4A H 0.1849 0.0612 0.0115 0.064 Uiso 1 1 calc R U . . .
H4B H 0.1935 0.0304 -0.0452 0.064 Uiso 1 1 calc R U . . .
H4C H 0.1122 0.0570 -0.0248 0.064 Uiso 1 1 calc R U . . .
Ga2 Ga 0.38683(3) 0.39199(3) -0.01627(2) 0.03581(12) Uani 1 1 d . . . . .
C2 C 0.1331(3) 0.2484(3) 0.00185(18) 0.0328(9) Uani 1 1 d . . . . .
H2A H 0.1450 0.2352 0.0370 0.049 Uiso 1 1 calc R U . . .
H2B H 0.0780 0.2457 -0.0033 0.049 Uiso 1 1 calc R U . . .
H2C H 0.1508 0.3000 -0.0053 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4061(3) 0.3103(3) 0.0403(2) 0.0387(11) Uani 1 1 d . . . . .
H5A H 0.4035 0.2594 0.0255 0.058 Uiso 1 1 calc R U . . .
H5B H 0.3674 0.3152 0.0667 0.058 Uiso 1 1 calc R U . . .
H5C H 0.4565 0.3183 0.0551 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2727(3) 0.3839(3) -0.04278(19) 0.0359(10) Uani 1 1 d . . . . .
H6A H 0.2653 0.3348 -0.0595 0.054 Uiso 1 1 calc R U . . .
H6B H 0.2628 0.4249 -0.0669 0.054 Uiso 1 1 calc R U . . .
H6C H 0.2377 0.3882 -0.0141 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4548(4) 0.3636(4) -0.0721(2) 0.0481(13) Uani 1 1 d . . . . .
H8A H 0.4436 0.3116 -0.0829 0.072 Uiso 1 1 calc R U . . .
H8B H 0.5077 0.3667 -0.0607 0.072 Uiso 1 1 calc R U . . .
H8C H 0.4471 0.3985 -0.1005 0.072 Uiso 1 1 calc R U . . .
C7 C 0.3928(4) 0.4922(3) 0.0159(3) 0.0529(15) Uani 1 1 d . . . . .
H7A H 0.3544 0.4958 0.0426 0.079 Uiso 1 1 calc R U . . .
H7B H 0.3835 0.5317 -0.0095 0.079 Uiso 1 1 calc R U . . .
H7C H 0.4434 0.4992 0.0306 0.079 Uiso 1 1 calc R U . . .
Ga3 Ga 0.24175(3) 0.27585(3) 0.13691(2) 0.03471(12) Uani 1 1 d . . . . .
C3 C 0.1588(4) 0.2045(4) -0.1161(2) 0.0497(14) Uani 1 1 d . . . . .
H3A H 0.1738 0.2576 -0.1210 0.075 Uiso 1 1 calc R U . . .
H3B H 0.1038 0.1997 -0.1203 0.075 Uiso 1 1 calc R U . . .
H3C H 0.1847 0.1726 -0.1411 0.075 Uiso 1 1 calc R U . . .
C9 C 0.2707(3) 0.1806(3) 0.09196(18) 0.0367(10) Uani 1 1 d . . . . .
H9A H 0.3202 0.1891 0.0761 0.055 Uiso 1 1 calc R U . . .
H9B H 0.2321 0.1734 0.0657 0.055 Uiso 1 1 calc R U . . .
H9C H 0.2731 0.1352 0.1133 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2275(3) 0.3732(3) 0.09052(19) 0.0361(10) Uani 1 1 d . . . . .
H10A H 0.2761 0.3865 0.0749 0.054 Uiso 1 1 calc R U . . .
H10B H 0.2096 0.4158 0.1112 0.054 Uiso 1 1 calc R U . . .
H10C H 0.1901 0.3622 0.0641 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1421(3) 0.2530(4) 0.1667(2) 0.0468(13) Uani 1 1 d . . . . .
H11A H 0.1054 0.2428 0.1397 0.070 Uiso 1 1 calc R U . . .
H11B H 0.1249 0.2965 0.1868 0.070 Uiso 1 1 calc R U . . .
H11C H 0.1463 0.2083 0.1886 0.070 Uiso 1 1 calc R U . . .
C12 C 0.3299(4) 0.2994(4) 0.1804(2) 0.0467(13) Uani 1 1 d . . . . .
H12A H 0.3744 0.3095 0.1592 0.070 Uiso 1 1 calc R U . . .
H12B H 0.3404 0.2561 0.2027 0.070 Uiso 1 1 calc R U . . .
H12C H 0.3186 0.3443 0.2010 0.070 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 C1 2.508(5) . ?
Ho1 C6 2.519(5) . ?
Ho1 C5 2.516(5) . ?
Ho1 C2 2.521(5) . ?
Ho1 C10 2.523(5) . ?
Ho1 C9 2.534(5) . ?
Ho1 Ga1 3.0334(6) . ?
Ho1 Ga2 3.0413(6) . ?
Ho1 Ga3 3.0485(6) . ?
C1 Ga1 2.108(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Ga1 C3 1.978(6) . ?
Ga1 C4 1.981(5) . ?
Ga1 C2 2.108(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Ga2 C7 1.962(6) . ?
Ga2 C8 1.966(6) . ?
Ga2 C5 2.103(5) . ?
Ga2 C6 2.133(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Ga3 C11 1.966(6) . ?
Ga3 C12 1.977(5) . ?
Ga3 C9 2.118(5) . ?
Ga3 C10 2.123(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ho1 C6 90.60(17) . . ?
C1 Ho1 C5 90.64(17) . . ?
C6 Ho1 C5 87.07(17) . . ?
C1 Ho1 C2 86.84(16) . . ?
C6 Ho1 C2 91.98(16) . . ?
C5 Ho1 C2 177.30(17) . . ?
C1 Ho1 C10 177.28(17) . . ?
C6 Ho1 C10 91.74(17) . . ?
C5 Ho1 C10 90.87(18) . . ?
C2 Ho1 C10 91.68(17) . . ?
C1 Ho1 C9 90.90(17) . . ?
C6 Ho1 C9 176.82(17) . . ?
C5 Ho1 C9 90.11(18) . . ?
C2 Ho1 C9 90.90(17) . . ?
C10 Ho1 C9 86.84(16) . . ?
C1 Ho1 Ga1 43.45(12) . . ?
C6 Ho1 Ga1 92.67(12) . . ?
C5 Ho1 Ga1 134.09(13) . . ?
C2 Ho1 Ga1 43.40(11) . . ?
C10 Ho1 Ga1 134.98(13) . . ?
C9 Ho1 Ga1 90.35(12) . . ?
C1 Ho1 Ga2 91.36(12) . . ?
C6 Ho1 Ga2 43.88(12) . . ?
C5 Ho1 Ga2 43.20(13) . . ?
C2 Ho1 Ga2 135.83(11) . . ?
C10 Ho1 Ga2 91.29(12) . . ?
C9 Ho1 Ga2 133.26(12) . . ?
Ga1 Ho1 Ga2 121.404(17) . . ?
C1 Ho1 Ga3 134.27(12) . . ?
C6 Ho1 Ga3 134.99(13) . . ?
C5 Ho1 Ga3 88.70(13) . . ?
C2 Ho1 Ga3 93.76(11) . . ?
C10 Ho1 Ga3 43.53(11) . . ?
C9 Ho1 Ga3 43.38(12) . . ?
Ga1 Ho1 Ga3 120.945(17) . . ?
Ga2 Ho1 Ga3 117.548(16) . . ?
Ga1 C1 Ho1 81.66(16) . . ?
Ga1 C1 H1A 109.5 . . ?
Ho1 C1 H1A 69.7 . . ?
Ga1 C1 H1B 109.5 . . ?
Ho1 C1 H1B 60.9 . . ?
H1A C1 H1B 109.5 . . ?
Ga1 C1 H1C 109.5 . . ?
Ho1 C1 H1C 167.9 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 Ga1 C4 121.3(2) . . ?
C3 Ga1 C2 105.1(2) . . ?
C4 Ga1 C2 108.5(2) . . ?
C3 Ga1 C1 106.7(2) . . ?
C4 Ga1 C1 104.9(2) . . ?
C2 Ga1 C1 110.11(19) . . ?
C3 Ga1 Ho1 119.91(18) . . ?
C4 Ga1 Ho1 118.78(17) . . ?
C2 Ga1 Ho1 55.24(13) . . ?
C1 Ga1 Ho1 54.89(13) . . ?
Ga1 C4 H4A 109.5 . . ?
Ga1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Ga1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 Ga2 C8 121.5(3) . . ?
C7 Ga2 C5 107.4(3) . . ?
C8 Ga2 C5 105.2(2) . . ?
C7 Ga2 C6 104.6(2) . . ?
C8 Ga2 C6 108.1(2) . . ?
C5 Ga2 C6 109.90(19) . . ?
C7 Ga2 Ho1 117.91(19) . . ?
C8 Ga2 Ho1 120.64(18) . . ?
C5 Ga2 Ho1 54.97(14) . . ?
C6 Ga2 Ho1 54.93(13) . . ?
Ga1 C2 Ho1 81.36(16) . . ?
Ga1 C2 H2A 109.5 . . ?
Ho1 C2 H2A 68.8 . . ?
Ga1 C2 H2B 109.5 . . ?
Ho1 C2 H2B 168.6 . . ?
H2A C2 H2B 109.5 . . ?
Ga1 C2 H2C 109.5 . . ?
Ho1 C2 H2C 62.1 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Ga2 C5 Ho1 81.83(16) . . ?
Ga2 C5 H5A 109.5 . . ?
Ho1 C5 H5A 72.1 . . ?
Ga2 C5 H5B 109.5 . . ?
Ho1 C5 H5B 58.5 . . ?
H5A C5 H5B 109.5 . . ?
Ga2 C5 H5C 109.5 . . ?
Ho1 C5 H5C 166.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Ga2 C6 Ho1 81.19(15) . . ?
Ga2 C6 H6A 109.5 . . ?
Ho1 C6 H6A 70.8 . . ?
Ga2 C6 H6B 109.5 . . ?
Ho1 C6 H6B 167.9 . . ?
H6A C6 H6B 109.5 . . ?
Ga2 C6 H6C 109.5 . . ?
Ho1 C6 H6C 60.3 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Ga2 C8 H8A 109.5 . . ?
Ga2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Ga2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Ga2 C7 H7A 109.5 . . ?
Ga2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Ga2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 Ga3 C12 120.7(3) . . ?
C11 Ga3 C9 106.1(2) . . ?
C12 Ga3 C9 107.7(2) . . ?
C11 Ga3 C10 106.9(2) . . ?
C12 Ga3 C10 105.1(2) . . ?
C9 Ga3 C10 110.10(19) . . ?
C11 Ga3 Ho1 122.77(17) . . ?
C12 Ga3 Ho1 116.51(18) . . ?
C9 Ga3 Ho1 55.26(13) . . ?
C10 Ga3 Ho1 54.94(13) . . ?
Ga1 C3 H3A 109.5 . . ?
Ga1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Ga1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Ga3 C9 Ho1 81.35(16) . . ?
Ga3 C9 H9A 109.5 . . ?
Ho1 C9 H9A 66.2 . . ?
Ga3 C9 H9B 109.5 . . ?
Ho1 C9 H9B 64.6 . . ?
H9A C9 H9B 109.5 . . ?
Ga3 C9 H9C 109.5 . . ?
Ho1 C9 H9C 169.1 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Ga3 C10 Ho1 81.53(15) . . ?
Ga3 C10 H10A 109.5 . . ?
Ho1 C10 H10A 66.6 . . ?
Ga3 C10 H10B 109.5 . . ?
Ho1 C10 H10B 168.9 . . ?
H10A C10 H10B 109.5 . . ?
Ga3 C10 H10C 109.5 . . ?
Ho1 C10 H10C 64.1 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Ga3 C11 H11A 109.5 . . ?
Ga3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Ga3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Ga3 C12 H12A 109.5 . . ?
Ga3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Ga3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         1.077
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.118

_shelxl_version_number           2013-3

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

data_mo_bw2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2312213'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-19 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            'C12 H36 Dy Ga3'
_chemical_formula_weight         552.07

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.8711(6)
_cell_length_b                   15.7025(9)
_cell_length_c                   12.4891(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.0700(10)
_cell_angle_gamma                90
_cell_volume                     2084.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      3.027
_cell_measurement_theta_max      29.12

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    7.360
_shelx_estimated_absorpt_T_min   0.184
_shelx_estimated_absorpt_T_max   0.361
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2755
_exptl_absorpt_correction_T_max  0.6474
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16607
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.078
_diffrn_reflns_theta_max         29.144
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2800
_reflns_number_gt                2710
_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       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_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)+(0.0243P)²+4.2597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2800
_refine_ls_number_parameters     113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0483
_refine_ls_wR_factor_gt          0.0479
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
C1 C 0.6113(2) 0.15719(16) 0.3778(2) 0.0209(4) Uani 1 1 d . . . . .
H1A H 0.642(3) 0.111(2) 0.430(3) 0.037(9) Uiso 1 1 d . . . . .
H1B H 0.681(4) 0.199(3) 0.388(3) 0.039(10) Uiso 1 1 d . . . . .
H1C H 0.606(3) 0.127(2) 0.306(3) 0.034(9) Uiso 1 1 d . . . . .
C2 C 0.3353(2) 0.26931(17) 0.3652(2) 0.0214(5) Uani 1 1 d . . . . .
H2A H 0.282(3) 0.257(2) 0.298(3) 0.030(9) Uiso 1 1 d . . . . .
H2B H 0.358(3) 0.332(2) 0.364(3) 0.031(8) Uiso 1 1 d . . . . .
H2C H 0.284(3) 0.263(2) 0.414(3) 0.033(9) Uiso 1 1 d . . . . .
C3 C 0.3541(3) 0.0715(2) 0.4395(3) 0.0386(7) Uani 1 1 d . . . . .
H3A H 0.3598 0.0464 0.5122 0.058 Uiso 1 1 calc R U . . .
H3B H 0.3856 0.0308 0.3922 0.058 Uiso 1 1 calc R U . . .
H3C H 0.2661 0.0853 0.4076 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5287(3) 0.22236(19) 0.5997(2) 0.0288(6) Uani 1 1 d . . . . .
H4A H 0.4610 0.2441 0.6331 0.043 Uiso 1 1 calc R U . . .
H4B H 0.5871 0.2687 0.5932 0.043 Uiso 1 1 calc R U . . .
H4C H 0.5739 0.1770 0.6457 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6203(2) 0.38667(15) 0.36507(19) 0.0191(4) Uani 1 1 d . . . . .
H5A H 0.686(3) 0.3591(18) 0.350(3) 0.018(7) Uiso 1 1 d . . . . .
H5B H 0.592(3) 0.354(2) 0.424(3) 0.024(8) Uiso 1 1 d . . . . .
H5C H 0.665(3) 0.438(2) 0.406(3) 0.038(9) Uiso 1 1 d . . . . .
C6 C 0.3962(4) 0.5268(2) 0.3365(3) 0.0445(8) Uani 1 1 d . . . . .
H6A H 0.4480 0.5422 0.4079 0.067 Uiso 1 1 calc R U . . .
H6B H 0.3264 0.4905 0.3473 0.067 Uiso 1 1 calc R U . . .
H6C H 0.3626 0.5786 0.2973 0.067 Uiso 1 1 calc R U . . .
Dy1 Dy 0.5000 0.27076(2) 0.2500 0.01161(5) Uani 1 2 d S T P . .
Ga1 Ga 0.45618(2) 0.17637(2) 0.45258(2) 0.02061(7) Uani 1 1 d . . . . .
Ga2 Ga 0.5000 0.46452(2) 0.2500 0.02322(9) Uani 1 2 d S T P . .


_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
C1 Ga1 2.113(3) . ?
C1 Dy1 2.526(2) . ?
C1 H1A 0.98(4) . ?
C1 H1B 0.99(4) . ?
C1 H1C 1.00(4) . ?
C2 Ga1 2.109(3) . ?
C2 Dy1 2.521(2) . ?
C2 H2A 0.94(4) . ?
C2 H2B 1.01(4) . ?
C2 H2C 0.91(4) . ?
C3 Ga1 1.973(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Ga1 1.978(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Ga2 2.118(2) . ?
C5 Dy1 2.511(2) . ?
C5 H5A 0.89(3) . ?
C5 H5B 1.00(3) . ?
C5 H5C 1.02(4) . ?
C6 Ga2 1.977(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Dy1 C5 2.511(2) 2_655 ?
Dy1 C2 2.521(2) 2_655 ?
Dy1 C1 2.527(2) 2_655 ?
Dy1 Ga2 3.0425(4) . ?
Dy1 Ga1 3.0543(3) 2_655 ?
Dy1 Ga1 3.0543(3) . ?
Dy1 H1C 2.56(3) . ?
Dy1 H2B 2.50(3) . ?
Dy1 H5A 2.55(3) . ?
Dy1 H5B 2.56(3) . ?
Ga2 C6 1.977(3) 2_655 ?
Ga2 C5 2.118(2) 2_655 ?

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
Ga1 C1 Dy1 81.82(8) . . ?
Ga1 C1 H1A 90(2) . . ?
Dy1 C1 H1A 171(2) . . ?
Ga1 C1 H1B 121(2) . . ?
Dy1 C1 H1B 82(2) . . ?
H1A C1 H1B 105(3) . . ?
Ga1 C1 H1C 124(2) . . ?
Dy1 C1 H1C 81(2) . . ?
H1A C1 H1C 101(3) . . ?
H1B C1 H1C 109(3) . . ?
Ga1 C2 Dy1 82.03(8) . . ?
Ga1 C2 H2A 122(2) . . ?
Dy1 C2 H2A 83(2) . . ?
Ga1 C2 H2B 123.3(19) . . ?
Dy1 C2 H2B 77.0(19) . . ?
H2A C2 H2B 107(3) . . ?
Ga1 C2 H2C 89(2) . . ?
Dy1 C2 H2C 171(2) . . ?
H2A C2 H2C 103(3) . . ?
H2B C2 H2C 107(3) . . ?
Ga1 C3 H3A 109.5 . . ?
Ga1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Ga1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Ga1 C4 H4A 109.5 . . ?
Ga1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Ga1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Ga2 C5 Dy1 81.72(8) . . ?
Ga2 C5 H5A 123(2) . . ?
Dy1 C5 H5A 82.4(19) . . ?
Ga2 C5 H5B 123.6(18) . . ?
Dy1 C5 H5B 81.2(18) . . ?
H5A C5 H5B 107(3) . . ?
Ga2 C5 H5C 93(2) . . ?
Dy1 C5 H5C 174(2) . . ?
H5A C5 H5C 100(3) . . ?
H5B C5 H5C 102(3) . . ?
Ga2 C6 H6A 109.5 . . ?
Ga2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Ga2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 Dy1 C5 87.06(11) . 2_655 ?
C5 Dy1 C2 91.56(8) . . ?
C5 Dy1 C2 89.19(8) 2_655 . ?
C5 Dy1 C2 89.19(8) . 2_655 ?
C5 Dy1 C2 91.56(8) 2_655 2_655 ?
C2 Dy1 C2 178.97(12) . 2_655 ?
C5 Dy1 C1 91.53(9) . . ?
C5 Dy1 C1 175.30(8) 2_655 . ?
C2 Dy1 C1 86.36(8) . . ?
C2 Dy1 C1 92.91(9) 2_655 . ?
C5 Dy1 C1 175.30(8) . 2_655 ?
C5 Dy1 C1 91.54(9) 2_655 2_655 ?
C2 Dy1 C1 92.91(9) . 2_655 ?
C2 Dy1 C1 86.36(8) 2_655 2_655 ?
C1 Dy1 C1 90.21(12) . 2_655 ?
C5 Dy1 Ga2 43.53(6) . . ?
C5 Dy1 Ga2 43.53(6) 2_655 . ?
C2 Dy1 Ga2 90.52(6) . . ?
C2 Dy1 Ga2 90.52(6) 2_655 . ?
C1 Dy1 Ga2 134.90(6) . . ?
C1 Dy1 Ga2 134.90(6) 2_655 . ?
C5 Dy1 Ga1 132.31(6) . 2_655 ?
C5 Dy1 Ga1 91.75(6) 2_655 2_655 ?
C2 Dy1 Ga1 136.12(6) . 2_655 ?
C2 Dy1 Ga1 43.15(6) 2_655 2_655 ?
C1 Dy1 Ga1 92.51(6) . 2_655 ?
C1 Dy1 Ga1 43.22(6) 2_655 2_655 ?
Ga2 Dy1 Ga1 119.029(6) . 2_655 ?
C5 Dy1 Ga1 91.75(6) . . ?
C5 Dy1 Ga1 132.31(6) 2_655 . ?
C2 Dy1 Ga1 43.15(6) . . ?
C2 Dy1 Ga1 136.12(6) 2_655 . ?
C1 Dy1 Ga1 43.22(6) . . ?
C1 Dy1 Ga1 92.51(6) 2_655 . ?
Ga2 Dy1 Ga1 119.029(6) . . ?
Ga1 Dy1 Ga1 121.942(12) 2_655 . ?
C5 Dy1 H1C 109.3(8) . . ?
C5 Dy1 H1C 161.0(8) 2_655 . ?
C2 Dy1 H1C 99.6(8) . . ?
C2 Dy1 H1C 79.5(8) 2_655 . ?
C1 Dy1 H1C 22.6(8) . . ?
C1 Dy1 H1C 71.4(8) 2_655 . ?
Ga2 Dy1 H1C 151.6(8) . . ?
Ga1 Dy1 H1C 70.2(8) 2_655 . ?
Ga1 Dy1 H1C 58.9(8) . . ?
C5 Dy1 H2B 72.9(8) . . ?
C5 Dy1 H2B 74.9(8) 2_655 . ?
C2 Dy1 H2B 23.2(8) . . ?
C2 Dy1 H2B 157.8(9) 2_655 . ?
C1 Dy1 H2B 100.4(8) . . ?
C1 Dy1 H2B 111.0(8) 2_655 . ?
Ga2 Dy1 H2B 67.5(9) . . ?
Ga1 Dy1 H2B 151.6(8) 2_655 . ?
Ga1 Dy1 H2B 59.4(8) . . ?
H1C Dy1 H2B 118.4(12) . . ?
C5 Dy1 H5A 20.3(7) . . ?
C5 Dy1 H5A 98.6(7) 2_655 . ?
C2 Dy1 H5A 108.2(7) . . ?
C2 Dy1 H5A 72.4(7) 2_655 . ?
C1 Dy1 H5A 81.4(7) . . ?
C1 Dy1 H5A 156.6(7) 2_655 . ?
Ga2 Dy1 H5A 57.1(7) . . ?
Ga1 Dy1 H5A 115.0(7) 2_655 . ?
Ga1 Dy1 H5A 96.0(7) . . ?
H1C Dy1 H5A 94.6(10) . . ?
H2B Dy1 H5A 92.0(11) . . ?
C5 Dy1 H5B 22.8(7) . . ?
C5 Dy1 H5B 100.4(7) 2_655 . ?
C2 Dy1 H5B 73.5(7) . . ?
C2 Dy1 H5B 107.1(8) 2_655 . ?
C1 Dy1 H5B 76.9(7) . . ?
C1 Dy1 H5B 161.6(8) 2_655 . ?
Ga2 Dy1 H5B 59.2(7) . . ?
Ga1 Dy1 H5B 148.5(7) 2_655 . ?
Ga1 Dy1 H5B 69.1(7) . . ?
H1C Dy1 H5B 98.2(11) . . ?
H2B Dy1 H5B 59.8(11) . . ?
H5A Dy1 H5B 34.8(10) . . ?
C3 Ga1 C4 119.30(13) . . ?
C3 Ga1 C2 104.81(12) . . ?
C4 Ga1 C2 108.19(11) . . ?
C3 Ga1 C1 109.37(13) . . ?
C4 Ga1 C1 105.24(11) . . ?
C2 Ga1 C1 109.78(10) . . ?
C3 Ga1 Dy1 121.26(9) . . ?
C4 Ga1 Dy1 119.43(9) . . ?
C2 Ga1 Dy1 54.82(7) . . ?
C1 Ga1 Dy1 54.96(6) . . ?
C6 Ga2 C6 120.7(2) 2_655 . ?
C6 Ga2 C5 104.89(12) 2_655 2_655 ?
C6 Ga2 C5 108.32(13) . 2_655 ?
C6 Ga2 C5 108.32(13) 2_655 . ?
C6 Ga2 C5 104.89(12) . . ?
C5 Ga2 C5 109.49(13) 2_655 . ?
C6 Ga2 Dy1 119.66(11) 2_655 . ?
C6 Ga2 Dy1 119.66(11) . . ?
C5 Ga2 Dy1 54.74(6) 2_655 . ?
C5 Ga2 Dy1 54.74(6) . . ?

_refine_diff_density_max         1.464
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.110



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

data_5-Ho_mo_TR61_2_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2312216'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-19 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            'C35 H58 Al B Ho N7'
_chemical_formula_weight         779.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   11.8446(8)
_cell_length_b                   12.0811(8)
_cell_length_c                   15.8693(11)
_cell_angle_alpha                81.388(2)
_cell_angle_beta                 80.802(2)
_cell_angle_gamma                66.125(2)
_cell_volume                     2040.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5919
_cell_measurement_theta_min      2.231
_cell_measurement_theta_max      18.67

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    1.991
_shelx_estimated_absorpt_T_min   0.573
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6215
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43797
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.852
_diffrn_reflns_theta_max         24.850
_diffrn_reflns_theta_full        24.850
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7013
_reflns_number_gt                5377
_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       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE,Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7013
_refine_ls_number_parameters     531
_refine_ls_number_restraints     540
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5121(6) 0.4545(5) 0.7942(4) 0.0421(13) Uani 1 1 d . U . . .
C2 C 0.5076(6) 0.3397(6) 0.8136(4) 0.0583(17) Uani 1 1 d . U . . .
H2 H 0.4474 0.3195 0.8524 0.070 Uiso 1 1 calc R U . . .
C3 C 0.6067(6) 0.2619(5) 0.7661(4) 0.0531(16) Uani 1 1 d . U . . .
C4 C 0.4259(6) 0.5731(6) 0.8276(4) 0.0551(16) Uani 1 1 d . U . . .
C7 C 0.3952(6) 0.6752(5) 0.7553(4) 0.0484(15) Uani 1 1 d . U . . .
H7A H 0.4713 0.6860 0.7293 0.073 Uiso 1 1 calc R U . . .
H7B H 0.3358 0.7508 0.7783 0.073 Uiso 1 1 calc R U . . .
H7C H 0.3587 0.6545 0.7118 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6439(7) 0.1279(5) 0.7599(5) 0.079(2) Uani 1 1 d . U . . .
H8A H 0.6275 0.1161 0.7040 0.119 Uiso 1 1 calc R U . . .
H8B H 0.5957 0.0962 0.8056 0.119 Uiso 1 1 calc R U . . .
H8C H 0.7326 0.0846 0.7660 0.119 Uiso 1 1 calc R U . . .
C9 C 0.7134(5) 0.5175(5) 0.4762(4) 0.0369(12) Uani 1 1 d . U . . .
C10 C 0.7425(5) 0.4155(6) 0.4337(4) 0.0497(15) Uani 1 1 d . U . . .
H10 H 0.7392 0.4145 0.3744 0.060 Uiso 1 1 calc R U . . .
C11 C 0.7764(5) 0.3176(5) 0.4924(4) 0.0463(15) Uani 1 1 d . U . . .
C12 C 0.6617(5) 0.6488(5) 0.4410(4) 0.0435(14) Uani 1 1 d . U . . .
C16 C 0.8149(7) 0.1863(6) 0.4772(5) 0.070(2) Uani 1 1 d . U . . .
H16A H 0.8210 0.1798 0.4156 0.106 Uiso 1 1 calc R U . . .
H16B H 0.7530 0.1560 0.5079 0.106 Uiso 1 1 calc R U . . .
H16C H 0.8958 0.1378 0.4980 0.106 Uiso 1 1 calc R U . . .
C17 C 0.9833(5) 0.3133(5) 0.8005(4) 0.0381(12) Uani 1 1 d . U . . .
C18 C 1.0608(5) 0.2009(5) 0.7730(4) 0.0423(14) Uani 1 1 d . U . . .
H18 H 1.1373 0.1482 0.7939 0.051 Uiso 1 1 calc R U . . .
C19 C 1.0071(5) 0.1793(5) 0.7100(4) 0.0386(13) Uani 1 1 d . U . . .
C20 C 0.9969(5) 0.3729(6) 0.8732(4) 0.0436(14) Uani 1 1 d . U . . .
C24 C 1.0511(5) 0.0713(5) 0.6611(4) 0.0541(17) Uani 1 1 d . U . . .
H24A H 1.0565 0.0971 0.5995 0.081 Uiso 1 1 calc R U . . .
H24B H 0.9927 0.0309 0.6750 0.081 Uiso 1 1 calc R U . . .
H24C H 1.1333 0.0148 0.6763 0.081 Uiso 1 1 calc R U . . .
C25 C 0.9391(5) 0.5922(5) 0.6256(5) 0.0553(18) Uani 1 1 d . U . . .
H25A H 0.8869 0.5744 0.5920 0.083 Uiso 1 1 calc R U . . .
H25B H 0.9683 0.5264 0.6712 0.083 Uiso 1 1 calc R U . . .
H25C H 1.0106 0.5991 0.5881 0.083 Uiso 1 1 calc R U . . .
C28 C 0.5953(5) 0.8278(5) 0.7710(4) 0.0485(15) Uani 1 1 d . U . . .
C29 C 0.4980(5) 0.9147(5) 0.7225(5) 0.0509(15) Uani 1 1 d . U . . .
C30 C 0.3995(6) 1.0083(6) 0.7606(5) 0.0617(17) Uani 1 1 d . U . . .
H30 H 0.3366 1.0660 0.7280 0.074 Uiso 1 1 calc R U . . .
C31 C 0.3954(7) 1.0152(7) 0.8439(5) 0.0684(19) Uani 1 1 d . U . . .
H31 H 0.3250 1.0779 0.8693 0.082 Uiso 1 1 calc R U . . .
C32 C 0.4814(8) 0.9418(7) 0.8964(5) 0.074(2) Uani 1 1 d . U . . .
H32 H 0.4729 0.9529 0.9554 0.089 Uiso 1 1 calc R U . . .
C33 C 0.5901(7) 0.8428(7) 0.8561(5) 0.0685(19) Uani 1 1 d . U . . .
C35 C 0.4953(6) 0.9081(6) 0.6306(4) 0.0614(18) Uani 1 1 d . U . . .
H35A H 0.4182 0.9708 0.6115 0.092 Uiso 1 1 calc R U . . .
H35B H 0.4995 0.8277 0.6222 0.092 Uiso 1 1 calc R U . . .
H35C H 0.5666 0.9214 0.5971 0.092 Uiso 1 1 calc R U . . .
C34 C 0.6891(9) 0.7576(8) 0.9095(5) 0.100(3) Uani 1 1 d . U . . .
H34A H 0.6849 0.6773 0.9179 0.150 Uiso 1 1 calc R U . . .
H34B H 0.6766 0.7887 0.9654 0.150 Uiso 1 1 calc R U . . .
H34C H 0.7707 0.7510 0.8804 0.150 Uiso 1 1 calc R U . . .
Al1 Al 0.83482(17) 0.75705(16) 0.68037(16) 0.0577(6) Uani 1 1 d . U . . .
B1 B 0.7875(6) 0.2800(6) 0.6564(5) 0.0422(15) Uani 1 1 d . U . . .
H1 H 0.808(5) 0.187(5) 0.646(3) 0.052(16) Uiso 1 1 d . . . . .
Ho1 Ho 0.74647(2) 0.55259(2) 0.69141(2) 0.03456(11) Uani 1 1 d . U . . .
N1 N 0.6692(4) 0.3261(4) 0.7186(3) 0.0408(11) Uani 1 1 d . U . . .
N2 N 0.6112(4) 0.4455(4) 0.7374(3) 0.0371(11) Uani 1 1 d . U . . .
N3 N 0.7708(4) 0.3561(4) 0.5688(3) 0.0387(11) Uani 1 1 d . U . . .
N4 N 0.7323(4) 0.4816(4) 0.5591(3) 0.0324(10) Uani 1 1 d . U . . .
N5 N 0.8995(4) 0.2768(4) 0.6995(3) 0.0385(11) Uani 1 1 d . U . . .
N6 N 0.8848(4) 0.3610(4) 0.7555(3) 0.0413(12) Uani 1 1 d . U . . .
N7 N 0.6916(4) 0.7287(4) 0.7303(3) 0.0416(11) Uani 1 1 d . U . . .
C21 C 1.0088(10) 0.2826(10) 0.9589(7) 0.042(3) Uani 0.512(7) 1 d . U P A 1
H21A H 0.9377 0.2585 0.9697 0.062 Uiso 0.512(7) 1 calc R U P A 1
H21B H 1.0101 0.3237 1.0073 0.062 Uiso 0.512(7) 1 calc R U P A 1
H21C H 1.0859 0.2102 0.9522 0.062 Uiso 0.512(7) 1 calc R U P A 1
C15 C 0.6903(8) 0.6516(8) 0.3431(5) 0.068(3) Uani 0.811(7) 1 d . U P B 1
H15A H 0.6503 0.6064 0.3213 0.101 Uiso 0.811(7) 1 calc R U P B 1
H15B H 0.7803 0.6142 0.3278 0.101 Uiso 0.811(7) 1 calc R U P B 1
H15C H 0.6584 0.7361 0.3176 0.101 Uiso 0.811(7) 1 calc R U P B 1
C14 C 0.5222(7) 0.6977(8) 0.4644(5) 0.058(2) Uani 0.811(7) 1 d . U P B 1
H14A H 0.4860 0.7842 0.4442 0.087 Uiso 0.811(7) 1 calc R U P B 1
H14B H 0.5037 0.6873 0.5268 0.087 Uiso 0.811(7) 1 calc R U P B 1
H14C H 0.4869 0.6530 0.4373 0.087 Uiso 0.811(7) 1 calc R U P B 1
C13 C 0.7221(7) 0.7199(6) 0.4737(5) 0.052(2) Uani 0.811(7) 1 d . U P B 1
H13A H 0.8123 0.6819 0.4597 0.078 Uiso 0.811(7) 1 calc R U P B 1
H13B H 0.7021 0.7206 0.5360 0.078 Uiso 0.811(7) 1 calc R U P B 1
H13C H 0.6911 0.8036 0.4466 0.078 Uiso 0.811(7) 1 calc R U P B 1
C6 C 0.5093(19) 0.5975(15) 0.8895(8) 0.059(4) Uani 0.70(3) 1 d . U P C 1
H6A H 0.5815 0.6075 0.8549 0.089 Uiso 0.70(3) 1 calc R U P C 1
H6B H 0.5376 0.5282 0.9328 0.089 Uiso 0.70(3) 1 calc R U P C 1
H6C H 0.4590 0.6714 0.9179 0.089 Uiso 0.70(3) 1 calc R U P C 1
C5 C 0.3181(17) 0.5563(14) 0.8812(13) 0.073(5) Uani 0.70(3) 1 d . U P C 1
H5A H 0.2700 0.5366 0.8452 0.109 Uiso 0.70(3) 1 calc R U P C 1
H5B H 0.2652 0.6314 0.9075 0.109 Uiso 0.70(3) 1 calc R U P C 1
H5C H 0.3478 0.4897 0.9263 0.109 Uiso 0.70(3) 1 calc R U P C 1
C22 C 1.1048(11) 0.4076(12) 0.8578(8) 0.052(3) Uani 0.512(7) 1 d . U P A 1
H22A H 1.1809 0.3354 0.8475 0.078 Uiso 0.512(7) 1 calc R U P A 1
H22B H 1.1093 0.4434 0.9080 0.078 Uiso 0.512(7) 1 calc R U P A 1
H22C H 1.0958 0.4673 0.8075 0.078 Uiso 0.512(7) 1 calc R U P A 1
C23 C 0.8745(10) 0.4896(10) 0.8977(7) 0.041(3) Uani 0.512(7) 1 d . U P A 1
H23A H 0.8591 0.5517 0.8487 0.062 Uiso 0.512(7) 1 calc R U P A 1
H23B H 0.8864 0.5226 0.9469 0.062 Uiso 0.512(7) 1 calc R U P A 1
H23C H 0.8033 0.4660 0.9126 0.062 Uiso 0.512(7) 1 calc R U P A 1
C26 C 0.820(3) 0.889(2) 0.599(2) 0.066(6) Uani 0.54(5) 1 d . U P D 1
H26A H 0.8080 0.8702 0.5438 0.098 Uiso 0.54(5) 1 calc R U P D 1
H26B H 0.8959 0.9051 0.5923 0.098 Uiso 0.54(5) 1 calc R U P D 1
H26C H 0.7487 0.9608 0.6176 0.098 Uiso 0.54(5) 1 calc R U P D 1
C27 C 0.947(2) 0.789(2) 0.735(3) 0.070(6) Uani 0.54(5) 1 d . U P D 1
H27A H 1.0157 0.7939 0.6933 0.105 Uiso 0.54(5) 1 calc R U P D 1
H27B H 0.9806 0.7231 0.7803 0.105 Uiso 0.54(5) 1 calc R U P D 1
H27C H 0.9041 0.8661 0.7612 0.105 Uiso 0.54(5) 1 calc R U P D 1
C21A C 1.1232(12) 0.2940(14) 0.9068(8) 0.065(4) Uani 0.488(7) 1 d . U P A 2
H21D H 1.1904 0.2954 0.8623 0.098 Uiso 0.488(7) 1 calc R U P A 2
H21E H 1.1293 0.2102 0.9215 0.098 Uiso 0.488(7) 1 calc R U P A 2
H21F H 1.1301 0.3264 0.9579 0.098 Uiso 0.488(7) 1 calc R U P A 2
C27A C 0.940(2) 0.763(2) 0.774(2) 0.051(5) Uani 0.46(5) 1 d . U P D 2
H27D H 1.0198 0.7637 0.7459 0.076 Uiso 0.46(5) 1 calc R U P D 2
H27E H 0.9542 0.6919 0.8156 0.076 Uiso 0.46(5) 1 calc R U P D 2
H27F H 0.8944 0.8374 0.8031 0.076 Uiso 0.46(5) 1 calc R U P D 2
C26A C 0.795(3) 0.895(3) 0.576(2) 0.064(6) Uani 0.46(5) 1 d . U P D 2
H26D H 0.8651 0.8728 0.5304 0.096 Uiso 0.46(5) 1 calc R U P D 2
H26E H 0.7831 0.9723 0.5955 0.096 Uiso 0.46(5) 1 calc R U P D 2
H26F H 0.7198 0.9025 0.5534 0.096 Uiso 0.46(5) 1 calc R U P D 2
C15A C 0.570(3) 0.689(3) 0.378(2) 0.051(7) Uani 0.189(7) 1 d . U P B 2
H15D H 0.6095 0.6487 0.3253 0.076 Uiso 0.189(7) 1 calc R U P B 2
H15E H 0.5406 0.7769 0.3647 0.076 Uiso 0.189(7) 1 calc R U P B 2
H15F H 0.4999 0.6663 0.4020 0.076 Uiso 0.189(7) 1 calc R U P B 2
C14A C 0.765(3) 0.705(3) 0.401(2) 0.044(7) Uani 0.189(7) 1 d . U P B 2
H14D H 0.8299 0.6481 0.3638 0.066 Uiso 0.189(7) 1 calc R U P B 2
H14E H 0.8028 0.7167 0.4481 0.066 Uiso 0.189(7) 1 calc R U P B 2
H14F H 0.7255 0.7828 0.3682 0.066 Uiso 0.189(7) 1 calc R U P B 2
C13A C 0.583(3) 0.737(2) 0.5210(18) 0.033(6) Uani 0.189(7) 1 d . U P B 2
H13D H 0.5510 0.8222 0.4981 0.050 Uiso 0.189(7) 1 calc R U P B 2
H13E H 0.6383 0.7241 0.5643 0.050 Uiso 0.189(7) 1 calc R U P B 2
H13F H 0.5132 0.7144 0.5473 0.050 Uiso 0.189(7) 1 calc R U P B 2
C6A C 0.445(4) 0.621(3) 0.8972(19) 0.053(6) Uani 0.30(3) 1 d . U P C 2
H6A1 H 0.4457 0.5664 0.9494 0.080 Uiso 0.30(3) 1 calc R U P C 2
H6A2 H 0.3784 0.7012 0.9054 0.080 Uiso 0.30(3) 1 calc R U P C 2
H6A3 H 0.5253 0.6300 0.8852 0.080 Uiso 0.30(3) 1 calc R U P C 2
C5A C 0.275(3) 0.578(3) 0.844(2) 0.057(7) Uani 0.30(3) 1 d . U P C 2
H5A1 H 0.2693 0.5170 0.8911 0.085 Uiso 0.30(3) 1 calc R U P C 2
H5A2 H 0.2546 0.5600 0.7916 0.085 Uiso 0.30(3) 1 calc R U P C 2
H5A3 H 0.2170 0.6588 0.8588 0.085 Uiso 0.30(3) 1 calc R U P C 2
C22A C 0.8940(11) 0.3847(14) 0.9361(8) 0.056(4) Uani 0.488(7) 1 d . U P A 2
H22D H 0.8169 0.4238 0.9089 0.084 Uiso 0.488(7) 1 calc R U P A 2
H22E H 0.8930 0.4344 0.9799 0.084 Uiso 0.488(7) 1 calc R U P A 2
H22F H 0.9011 0.3039 0.9629 0.084 Uiso 0.488(7) 1 calc R U P A 2
C23A C 1.0034(11) 0.4987(11) 0.8344(8) 0.045(3) Uani 0.488(7) 1 d . U P A 2
H23D H 1.0742 0.4847 0.7899 0.068 Uiso 0.488(7) 1 calc R U P A 2
H23E H 1.0136 0.5394 0.8799 0.068 Uiso 0.488(7) 1 calc R U P A 2
H23F H 0.9265 0.5501 0.8091 0.068 Uiso 0.488(7) 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
C1 N2 1.339(7) . ?
C1 C2 1.396(8) . ?
C1 C4 1.498(9) . ?
C2 C3 1.367(9) . ?
C2 H2 0.9500 . ?
C3 N1 1.352(7) . ?
C3 C8 1.510(8) . ?
C4 C6A 1.41(3) . ?
C4 C5 1.486(12) . ?
C4 C7 1.522(8) . ?
C4 C6 1.631(15) . ?
C4 C5A 1.74(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N4 1.347(7) . ?
C9 C10 1.387(8) . ?
C9 C12 1.504(8) . ?
C10 C11 1.354(8) . ?
C10 H10 0.9500 . ?
C11 N3 1.346(7) . ?
C11 C16 1.509(8) . ?
C12 C15A 1.48(3) . ?
C12 C13 1.506(9) . ?
C12 C14 1.515(9) . ?
C12 C15 1.535(9) . ?
C12 C14A 1.63(3) . ?
C12 C13A 1.68(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N6 1.342(6) . ?
C17 C18 1.386(8) . ?
C17 C20 1.509(8) . ?
C18 C19 1.374(8) . ?
C18 H18 0.9500 . ?
C19 N5 1.354(6) . ?
C19 C24 1.483(8) . ?
C20 C22A 1.419(13) . ?
C20 C22 1.474(12) . ?
C20 C21A 1.542(13) . ?
C20 C23A 1.580(13) . ?
C20 C21 1.597(11) . ?
C20 C23 1.603(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Al1 2.105(6) . ?
C25 Ho1 2.549(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 C33 1.378(9) . ?
C28 N7 1.428(7) . ?
C28 C29 1.443(8) . ?
C29 C30 1.385(8) . ?
C29 C35 1.479(9) . ?
C30 C31 1.330(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.355(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.488(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.494(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Al1 C26 1.86(3) . ?
Al1 C27 1.890(19) . ?
Al1 N7 1.893(5) . ?
Al1 C27A 2.11(2) . ?
Al1 C26A 2.13(3) . ?
Al1 Ho1 3.0218(17) . ?
B1 N1 1.530(9) . ?
B1 N3 1.541(8) . ?
B1 N5 1.571(7) . ?
B1 H1 1.08(5) . ?
Ho1 N7 2.116(4) . ?
Ho1 N2 2.407(4) . ?
Ho1 N6 2.416(4) . ?
Ho1 N4 2.437(4) . ?
N1 N2 1.379(6) . ?
N3 N4 1.387(5) . ?
N5 N6 1.391(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 108.6(6) . . ?
N2 C1 C4 122.0(5) . . ?
C2 C1 C4 129.4(6) . . ?
C3 C2 C1 106.7(6) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
N1 C3 C2 108.4(5) . . ?
N1 C3 C8 122.5(6) . . ?
C2 C3 C8 129.1(6) . . ?
C6A C4 C1 124.6(17) . . ?
C5 C4 C1 109.0(7) . . ?
C6A C4 C7 106.4(13) . . ?
C5 C4 C7 116.0(10) . . ?
C1 C4 C7 111.0(5) . . ?
C5 C4 C6 108.7(8) . . ?
C1 C4 C6 102.8(8) . . ?
C7 C4 C6 108.3(7) . . ?
C6A C4 C5A 108.5(17) . . ?
C1 C4 C5A 109.0(11) . . ?
C7 C4 C5A 92.8(13) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 108.7(5) . . ?
N4 C9 C12 123.2(5) . . ?
C10 C9 C12 128.0(5) . . ?
C11 C10 C9 107.3(6) . . ?
C11 C10 H10 126.4 . . ?
C9 C10 H10 126.4 . . ?
N3 C11 C10 108.5(5) . . ?
N3 C11 C16 124.3(6) . . ?
C10 C11 C16 127.1(6) . . ?
C15A C12 C9 119.2(14) . . ?
C9 C12 C13 111.2(5) . . ?
C9 C12 C14 107.4(5) . . ?
C13 C12 C14 112.8(6) . . ?
C9 C12 C15 107.0(5) . . ?
C13 C12 C15 109.1(6) . . ?
C14 C12 C15 109.2(6) . . ?
C15A C12 C14A 106.1(18) . . ?
C9 C12 C14A 115.1(12) . . ?
C15A C12 C13A 102.4(16) . . ?
C9 C12 C13A 109.7(10) . . ?
C14A C12 C13A 102.4(15) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 108.9(5) . . ?
N6 C17 C20 123.3(5) . . ?
C18 C17 C20 127.7(5) . . ?
C19 C18 C17 107.7(5) . . ?
C19 C18 H18 126.2 . . ?
C17 C18 H18 126.2 . . ?
N5 C19 C18 107.2(5) . . ?
N5 C19 C24 123.6(5) . . ?
C18 C19 C24 129.2(5) . . ?
C22A C20 C17 107.5(7) . . ?
C22 C20 C17 113.9(7) . . ?
C22A C20 C21A 113.4(8) . . ?
C17 C20 C21A 108.2(7) . . ?
C22A C20 C23A 113.5(9) . . ?
C17 C20 C23A 107.4(6) . . ?
C21A C20 C23A 106.7(8) . . ?
C22 C20 C21 108.7(7) . . ?
C17 C20 C21 109.3(6) . . ?
C22 C20 C23 108.8(8) . . ?
C17 C20 C23 112.6(6) . . ?
C21 C20 C23 103.0(7) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Al1 C25 Ho1 80.35(19) . . ?
Al1 C25 H25A 109.5 . . ?
Ho1 C25 H25A 56.7 . . ?
Al1 C25 H25B 109.5 . . ?
Ho1 C25 H25B 75.3 . . ?
H25A C25 H25B 109.5 . . ?
Al1 C25 H25C 109.5 . . ?
Ho1 C25 H25C 165.8 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C33 C28 N7 122.3(6) . . ?
C33 C28 C29 118.1(6) . . ?
N7 C28 C29 119.5(6) . . ?
C30 C29 C28 121.4(7) . . ?
C30 C29 C35 115.9(6) . . ?
C28 C29 C35 122.6(6) . . ?
C31 C30 C29 118.1(7) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C30 C31 C32 126.5(8) . . ?
C30 C31 H31 116.7 . . ?
C32 C31 H31 116.7 . . ?
C31 C32 C33 116.1(7) . . ?
C31 C32 H32 121.9 . . ?
C33 C32 H32 121.9 . . ?
C28 C33 C32 119.5(7) . . ?
C28 C33 C34 120.9(7) . . ?
C32 C33 C34 119.5(7) . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 Al1 C27 91(2) . . ?
C26 Al1 N7 119.9(10) . . ?
C27 Al1 N7 128.3(13) . . ?
C26 Al1 C25 110.6(10) . . ?
C27 Al1 C25 105.8(8) . . ?
N7 Al1 C25 100.2(2) . . ?
N7 Al1 C27A 112.0(9) . . ?
C25 Al1 C27A 105.7(7) . . ?
N7 Al1 C26A 111.8(10) . . ?
C25 Al1 C26A 105.8(10) . . ?
C27A Al1 C26A 119.1(14) . . ?
C26 Al1 Ho1 131.7(10) . . ?
C27 Al1 Ho1 136.0(11) . . ?
N7 Al1 Ho1 43.94(14) . . ?
C25 Al1 Ho1 56.27(15) . . ?
C27A Al1 Ho1 120.8(8) . . ?
C26A Al1 Ho1 120.1(9) . . ?
N1 B1 N3 111.1(5) . . ?
N1 B1 N5 108.9(5) . . ?
N3 B1 N5 113.5(5) . . ?
N1 B1 H1 109(3) . . ?
N3 B1 H1 107(3) . . ?
N5 B1 H1 106(3) . . ?
N7 Ho1 N2 118.39(17) . . ?
N7 Ho1 N6 128.39(16) . . ?
N2 Ho1 N6 77.74(15) . . ?
N7 Ho1 N4 132.41(16) . . ?
N2 Ho1 N4 76.98(14) . . ?
N6 Ho1 N4 98.00(15) . . ?
N7 Ho1 C25 81.76(17) . . ?
N2 Ho1 C25 159.64(16) . . ?
N6 Ho1 C25 87.38(17) . . ?
N4 Ho1 C25 91.63(17) . . ?
N7 Ho1 Al1 38.38(13) . . ?
N2 Ho1 Al1 156.68(12) . . ?
N6 Ho1 Al1 113.93(11) . . ?
N4 Ho1 Al1 118.88(11) . . ?
C25 Ho1 Al1 43.38(13) . . ?
C3 N1 N2 108.6(5) . . ?
C3 N1 B1 128.4(5) . . ?
N2 N1 B1 123.0(4) . . ?
C1 N2 N1 107.7(4) . . ?
C1 N2 Ho1 138.4(4) . . ?
N1 N2 Ho1 110.9(3) . . ?
C11 N3 N4 108.7(4) . . ?
C11 N3 B1 127.5(5) . . ?
N4 N3 B1 123.4(5) . . ?
C9 N4 N3 106.8(4) . . ?
C9 N4 Ho1 142.9(4) . . ?
N3 N4 Ho1 109.8(3) . . ?
C19 N5 N6 109.2(4) . . ?
C19 N5 B1 126.0(4) . . ?
N6 N5 B1 121.9(4) . . ?
C17 N6 N5 107.0(4) . . ?
C17 N6 Ho1 141.5(4) . . ?
N5 N6 Ho1 104.6(3) . . ?
C28 N7 Al1 115.4(3) . . ?
C28 N7 Ho1 146.7(4) . . ?
Al1 N7 Ho1 97.7(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Al1 C26 H26A 109.5 . . ?
Al1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Al1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Al1 C27 H27A 109.5 . . ?
Al1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
Al1 C27A H27D 109.5 . . ?
Al1 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
Al1 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
Al1 C26A H26D 109.5 . . ?
Al1 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
Al1 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C12 C15A H15D 109.5 . . ?
C12 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C12 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C12 C14A H14D 109.5 . . ?
C12 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C12 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C4 C6A H6A1 109.5 . . ?
C4 C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C4 C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C4 C5A H5A1 109.5 . . ?
C4 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?

_refine_diff_density_max         1.033
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.109




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

data_4-Y-mo_TR180_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2312214'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H91 B N9 O3 Y'
_chemical_formula_weight         1026.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   11.4785(19)
_cell_length_b                   17.511(3)
_cell_length_c                   14.619(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.928(4)
_cell_angle_gamma                90
_cell_volume                     2825.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8598
_cell_measurement_theta_min      2.321
_cell_measurement_theta_max      21.46

_exptl_crystal_description       plate
_exptl_crystal_colour            farblos
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   0.5348
_exptl_transmission_factor_max   0.7447
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    1.081
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34654
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.449
_diffrn_reflns_theta_max         22.520
_diffrn_reflns_theta_full        22.520
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             7276
_reflns_number_gt                6237
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.969

_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.
;
_vrf_THETM01_4-Y_mo_TR180_0m_a   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A very thin plate of bed quality causes this Alert.
          Only reflections up to 0.92A could be measured.
;

_vrf_PLAT413_4-Y_mo_TR180_0m_a   
;
PROBLEM: Short Inter XH3 .. XHn     H1A_3    ..H42A     .       1.60 Ang.  
RESPONSE: A lot  of disorder is responsable for this Alert.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0564P)²+25.2506P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2238 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.098(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7276
_refine_ls_number_parameters     883
_refine_ls_number_restraints     1973
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0971
_refine_ls_wR_factor_ref         0.2385
_refine_ls_wR_factor_gt          0.2325
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3237(12) 0.4871(11) 0.9847(10) 0.025(3) Uani 1 1 d . U . . .
C2 C 0.3792(15) 0.4420(10) 1.0648(13) 0.032(3) Uani 1 1 d . U . . .
H2 H 0.376842 0.450433 1.128514 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4374(16) 0.3833(10) 1.0323(13) 0.032(3) Uani 1 1 d . U . . .
C4 C 0.2416(15) 0.5539(10) 0.9823(12) 0.031(3) Uani 1 1 d . U . . .
C5 C 0.1186(15) 0.5394(11) 0.9120(13) 0.037(4) Uani 1 1 d . U . . .
H5A H 0.128954 0.531403 0.848325 0.055 Uiso 1 1 calc R U . . .
H5B H 0.065936 0.583679 0.910899 0.055 Uiso 1 1 calc R U . . .
H5C H 0.081718 0.493961 0.931424 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3003(17) 0.6272(10) 0.9502(13) 0.033(4) Uani 1 1 d . U . . .
H6A H 0.318755 0.616880 0.889796 0.050 Uiso 1 1 calc R U . . .
H6B H 0.375195 0.640117 0.998877 0.050 Uiso 1 1 calc R U . . .
H6C H 0.243431 0.670005 0.942122 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2233(17) 0.5691(11) 1.0813(13) 0.042(4) Uani 1 1 d . U . . .
H7A H 0.158793 0.606843 1.075760 0.064 Uiso 1 1 calc R U . . .
H7B H 0.298839 0.588588 1.123955 0.064 Uiso 1 1 calc R U . . .
H7C H 0.200765 0.521374 1.107133 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5091(18) 0.3172(12) 1.0887(14) 0.045(5) Uani 1 1 d . U . . .
H8A H 0.461331 0.270198 1.074088 0.067 Uiso 1 1 calc R U . . .
H8B H 0.526881 0.328148 1.156887 0.067 Uiso 1 1 calc R U . . .
H8C H 0.585186 0.310880 1.071378 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1602(16) 0.2997(10) 0.7080(14) 0.034(3) Uani 1 1 d . U . . .
C10 C 0.1891(17) 0.2252(11) 0.7339(15) 0.040(3) Uani 1 1 d . U . . .
H10 H 0.138284 0.181798 0.716153 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3042(17) 0.2262(10) 0.7897(14) 0.039(3) Uani 1 1 d . U . . .
C12 C 0.0362(17) 0.3310(12) 0.6466(15) 0.042(3) Uani 1 1 d . U . . .
C16 C 0.3825(19) 0.1618(11) 0.8433(17) 0.054(5) Uani 1 1 d . U . . .
H16A H 0.348500 0.112626 0.816747 0.082 Uiso 1 1 calc R U . . .
H16B H 0.384520 0.164240 0.910661 0.082 Uiso 1 1 calc R U . . .
H16C H 0.464962 0.166909 0.836973 0.082 Uiso 1 1 calc R U . . .
C17 C 0.6342(13) 0.4758(15) 0.7822(11) 0.038(3) Uani 1 1 d . U . . .
C18 C 0.7127(17) 0.4179(10) 0.7947(13) 0.035(3) Uani 1 1 d . U . . .
H18 H 0.793124 0.419252 0.788907 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6541(16) 0.3569(11) 0.8174(16) 0.038(3) Uani 1 1 d . U . . .
C37 C 0.1850(16) 0.5852(10) 0.6963(13) 0.035(3) Uani 1 1 d . U . . .
H37 H 0.169028 0.532081 0.697686 0.041 Uiso 1 1 calc R U . . .
C38 C 0.0914(19) 0.6363(10) 0.6773(14) 0.036(3) Uani 1 1 d . U . . .
H38 H 0.011171 0.616749 0.661899 0.043 Uiso 1 1 calc R U . . .
C39 C 0.1060(19) 0.7118(10) 0.6792(14) 0.043(3) Uani 1 1 d . U . . .
C40 C 0.228(2) 0.7379(11) 0.6998(15) 0.048(4) Uani 1 1 d . U . . .
H40 H 0.245389 0.791060 0.705448 0.057 Uiso 1 1 calc R U . . .
C41 C 0.322(2) 0.6855(10) 0.7115(13) 0.044(4) Uani 1 1 d . U . . .
H41 H 0.401986 0.703154 0.718504 0.052 Uiso 1 1 calc R U . . .
C42 C 0.042(3) 0.8462(12) 0.6830(19) 0.080(7) Uani 1 1 d . U . . .
H42A H 0.082042 0.865572 0.636474 0.121 Uiso 1 1 calc R U . . .
H42B H 0.095560 0.852923 0.747324 0.121 Uiso 1 1 calc R U . . .
H42C H -0.033468 0.874583 0.676861 0.121 Uiso 1 1 calc R U . . .
C43 C -0.107(2) 0.7413(12) 0.6397(18) 0.067(6) Uani 1 1 d . U . . .
H43A H -0.125878 0.715663 0.577771 0.101 Uiso 1 1 calc R U . . .
H43B H -0.160773 0.785547 0.635695 0.101 Uiso 1 1 calc R U . . .
H43C H -0.120034 0.705624 0.687751 0.101 Uiso 1 1 calc R U . . .
C49 C 0.857(3) 0.7878(19) 1.0323(19) 0.094(6) Uani 1 1 d . U . . .
H49A H 0.830630 0.834305 1.059471 0.113 Uiso 0.49(5) 1 calc R U P A 1
H49B H 0.806871 0.743805 1.040744 0.113 Uiso 0.49(5) 1 calc R U P A 1
H49C H 0.903418 0.828514 1.073679 0.113 Uiso 0.51(5) 1 calc R U P A 2
H49D H 0.774324 0.784936 1.040248 0.113 Uiso 0.51(5) 1 calc R U P A 2
C50 C 0.856(3) 0.7985(19) 0.9311(19) 0.097(6) Uani 1 1 d . U . . .
H50A H 0.876867 0.851686 0.919074 0.117 Uiso 0.49(5) 1 calc R U P A 1
H50B H 0.775157 0.786068 0.887965 0.117 Uiso 0.49(5) 1 calc R U P A 1
H50C H 0.793233 0.766083 0.888434 0.117 Uiso 0.51(5) 1 calc R U P A 2
H50D H 0.840786 0.852553 0.911484 0.117 Uiso 0.51(5) 1 calc R U P A 2
B1 B 0.4567(18) 0.3352(11) 0.8682(15) 0.031(3) Uani 1 1 d . U . . .
H1 H 0.504174 0.292433 0.906130 0.037 Uiso 1 1 calc R U . . .
N1 N 0.4167(12) 0.3895(8) 0.9391(10) 0.028(2) Uani 1 1 d . U . . .
N2 N 0.3468(12) 0.4544(6) 0.9074(9) 0.023(2) Uani 1 1 d . U . . .
N3 N 0.3439(12) 0.3009(8) 0.7997(11) 0.032(3) Uani 1 1 d . U . . .
N4 N 0.2519(13) 0.3450(8) 0.7464(11) 0.029(3) Uani 1 1 d . U . . .
N5 N 0.5417(13) 0.3787(8) 0.8210(11) 0.030(3) Uani 1 1 d . U . . .
N6 N 0.5299(12) 0.4556(7) 0.7983(11) 0.037(3) Uani 1 1 d . U . . .
N8 N 0.3005(14) 0.6104(8) 0.7131(11) 0.036(3) Uani 1 1 d . U . . .
N9 N 0.0146(18) 0.7658(9) 0.6655(13) 0.059(4) Uani 1 1 d . U . . .
Y1 Y 0.31491(13) 0.47711(11) 0.72918(11) 0.0271(4) Uani 1 1 d . . . . .
O1 O 1.021(2) 0.7266(15) 1.0009(16) 0.096(5) Uani 1 1 d . U . . .
N7 N 0.372(3) 0.4484(18) 0.597(2) 0.035(4) Uani 0.453(12) 1 d . U P B 1
C13 C 0.031(3) 0.410(2) 0.657(3) 0.040(6) Uani 0.532(14) 1 d . U P C 1
H13A H 0.087726 0.434440 0.626915 0.059 Uiso 0.532(14) 1 calc R U P C 1
H13B H 0.051808 0.422975 0.724342 0.059 Uiso 0.532(14) 1 calc R U P C 1
H13C H -0.051751 0.427623 0.625613 0.059 Uiso 0.532(14) 1 calc R U P C 1
C14 C -0.062(3) 0.285(2) 0.687(3) 0.040(6) Uani 0.532(14) 1 d . U P C 1
H14A H -0.142060 0.289704 0.641899 0.061 Uiso 0.532(14) 1 calc R U P C 1
H14B H -0.063216 0.306582 0.748507 0.061 Uiso 0.532(14) 1 calc R U P C 1
H14C H -0.038644 0.231051 0.695024 0.061 Uiso 0.532(14) 1 calc R U P C 1
C15 C 0.030(3) 0.303(3) 0.548(3) 0.051(7) Uani 0.532(14) 1 d . U P C 1
H15A H 0.033804 0.246766 0.548849 0.076 Uiso 0.532(14) 1 calc R U P C 1
H15B H 0.097814 0.323485 0.527953 0.076 Uiso 0.532(14) 1 calc R U P C 1
H15C H -0.046694 0.319257 0.504116 0.076 Uiso 0.532(14) 1 calc R U P C 1
C20 C 0.654(3) 0.553(2) 0.728(3) 0.045(4) Uani 0.532(14) 1 d . U P C 1
C21 C 0.571(3) 0.560(2) 0.633(3) 0.050(8) Uani 0.532(14) 1 d . U P C 1
H21A H 0.582340 0.610567 0.607201 0.074 Uiso 0.532(14) 1 calc R U P C 1
H21B H 0.487631 0.555501 0.636989 0.074 Uiso 0.532(14) 1 calc R U P C 1
H21C H 0.587990 0.520305 0.591796 0.074 Uiso 0.532(14) 1 calc R U P C 1
C22 C 0.784(3) 0.555(2) 0.725(3) 0.046(6) Uani 0.532(14) 1 d . U P C 1
H22A H 0.794557 0.520911 0.675134 0.069 Uiso 0.532(14) 1 calc R U P C 1
H22B H 0.836049 0.538487 0.786834 0.069 Uiso 0.532(14) 1 calc R U P C 1
H22C H 0.804755 0.607336 0.712087 0.069 Uiso 0.532(14) 1 calc R U P C 1
C23 C 0.619(4) 0.612(2) 0.792(3) 0.044(6) Uani 0.532(14) 1 d . U P C 1
H23A H 0.666186 0.659112 0.791589 0.067 Uiso 0.532(14) 1 calc R U P C 1
H23B H 0.636084 0.592618 0.856683 0.067 Uiso 0.532(14) 1 calc R U P C 1
H23C H 0.532451 0.624052 0.767692 0.067 Uiso 0.532(14) 1 calc R U P C 1
C24 C 0.682(4) 0.271(2) 0.820(4) 0.044(8) Uani 0.532(14) 1 d . U P C 1
H24A H 0.656192 0.250346 0.755224 0.066 Uiso 0.532(14) 1 calc R U P C 1
H24B H 0.637268 0.245023 0.859495 0.066 Uiso 0.532(14) 1 calc R U P C 1
H24C H 0.768729 0.262811 0.846862 0.066 Uiso 0.532(14) 1 calc R U P C 1
C25 C 0.325(4) 0.4340(19) 0.4885(14) 0.033(3) Uani 0.453(12) 1 d G U P B 1
C26 C 0.266(3) 0.4694(14) 0.4032(19) 0.036(3) Uani 0.453(12) 1 d DG U P B 1
C27 C 0.279(3) 0.4406(15) 0.3178(14) 0.032(4) Uani 0.453(12) 1 d G U P B 1
H27 H 0.238440 0.464747 0.259469 0.038 Uiso 0.453(12) 1 calc R U P B 1
C28 C 0.350(3) 0.3763(15) 0.3177(14) 0.032(4) Uani 0.453(12) 1 d G U P B 1
H28 H 0.358202 0.356618 0.259395 0.038 Uiso 0.453(12) 1 calc R U P B 1
C29 C 0.408(3) 0.3410(14) 0.4031(19) 0.032(4) Uani 0.453(12) 1 d G U P B 1
H29 H 0.456884 0.297053 0.403052 0.039 Uiso 0.453(12) 1 calc R U P B 1
C30 C 0.396(3) 0.3698(19) 0.4885(14) 0.033(3) Uani 0.453(12) 1 d G U P B 1
C31 C 0.229(3) 0.5570(18) 0.387(2) 0.044(4) Uani 0.453(12) 1 d D U P B 1
H31 H 0.290832 0.596864 0.385125 0.053 Uiso 0.453(12) 1 calc R U P B 1
C32 C 0.098(3) 0.560(3) 0.316(3) 0.054(8) Uani 0.453(12) 1 d D U P B 1
H32C H 0.093842 0.600049 0.269254 0.081 Uiso 0.453(12) 1 calc R U P B 1
H32D H 0.038597 0.570390 0.352123 0.081 Uiso 0.453(12) 1 calc R U P B 1
H32E H 0.079018 0.510392 0.284101 0.081 Uiso 0.453(12) 1 calc R U P B 1
C33 C 0.196(4) 0.540(2) 0.480(3) 0.041(5) Uani 0.453(12) 1 d D U P B 1
H33A H 0.194460 0.587519 0.514255 0.061 Uiso 0.453(12) 1 calc R U P B 1
H33B H 0.256588 0.505261 0.518980 0.061 Uiso 0.453(12) 1 calc R U P B 1
H33C H 0.116115 0.515641 0.464630 0.061 Uiso 0.453(12) 1 calc R U P B 1
C34 C 0.465(4) 0.328(2) 0.583(3) 0.033(4) Uani 0.453(12) 1 d . U P B 1
H34 H 0.464433 0.360856 0.638526 0.040 Uiso 0.453(12) 1 calc R U P B 1
C35 C 0.387(5) 0.249(3) 0.586(5) 0.041(8) Uani 0.453(12) 1 d . U P B 1
H35A H 0.372034 0.221733 0.525559 0.061 Uiso 0.453(12) 1 calc R U P B 1
H35B H 0.309428 0.261666 0.598449 0.061 Uiso 0.453(12) 1 calc R U P B 1
H35C H 0.433587 0.215633 0.637670 0.061 Uiso 0.453(12) 1 calc R U P B 1
C36 C 0.598(4) 0.311(3) 0.582(3) 0.042(7) Uani 0.453(12) 1 d . U P B 1
H36A H 0.600602 0.264057 0.546943 0.063 Uiso 0.453(12) 1 calc R U P B 1
H36B H 0.648697 0.306205 0.647398 0.063 Uiso 0.453(12) 1 calc R U P B 1
H36C H 0.627730 0.353819 0.550789 0.063 Uiso 0.453(12) 1 calc R U P B 1
C48 C 0.986(7) 0.773(5) 1.072(4) 0.093(6) Uani 0.49(5) 1 d . U P A 1
H48C H 1.000406 0.745065 1.133272 0.112 Uiso 0.49(5) 1 calc R U P A 1
H48D H 1.031875 0.821536 1.083720 0.112 Uiso 0.49(5) 1 calc R U P A 1
C51 C 0.956(8) 0.740(5) 0.917(5) 0.097(6) Uani 0.49(5) 1 d . U P A 1
H51C H 0.918064 0.692772 0.885735 0.116 Uiso 0.49(5) 1 calc R U P A 1
H51D H 1.004756 0.763376 0.877872 0.116 Uiso 0.49(5) 1 calc R U P A 1
N7A N 0.303(3) 0.4577(15) 0.5762(19) 0.037(4) Uani 0.547(12) 1 d . U P B 2
C13A C 0.058(4) 0.400(3) 0.565(3) 0.047(7) Uani 0.468(14) 1 d . U P C 2
H13D H 0.102158 0.376975 0.522819 0.071 Uiso 0.468(14) 1 calc R U P C 2
H13E H 0.105482 0.442873 0.599345 0.071 Uiso 0.468(14) 1 calc R U P C 2
H13F H -0.020511 0.418776 0.526358 0.071 Uiso 0.468(14) 1 calc R U P C 2
C14A C -0.043(4) 0.277(3) 0.585(3) 0.050(8) Uani 0.468(14) 1 d . U P C 2
H14D H -0.060348 0.295149 0.518969 0.074 Uiso 0.468(14) 1 calc R U P C 2
H14E H -0.118886 0.273462 0.603080 0.074 Uiso 0.468(14) 1 calc R U P C 2
H14F H -0.003777 0.227315 0.590805 0.074 Uiso 0.468(14) 1 calc R U P C 2
C15A C -0.020(4) 0.394(3) 0.699(4) 0.051(7) Uani 0.468(14) 1 d . U P C 2
H15D H -0.100719 0.408665 0.658944 0.076 Uiso 0.468(14) 1 calc R U P C 2
H15E H 0.032332 0.439467 0.710648 0.076 Uiso 0.468(14) 1 calc R U P C 2
H15F H -0.027484 0.374246 0.759735 0.076 Uiso 0.468(14) 1 calc R U P C 2
C20A C 0.662(4) 0.569(3) 0.783(4) 0.041(4) Uani 0.468(14) 1 d . U P C 2
C21A C 0.616(4) 0.598(3) 0.689(3) 0.048(7) Uani 0.468(14) 1 d . U P C 2
H21D H 0.628659 0.653071 0.688620 0.072 Uiso 0.468(14) 1 calc R U P C 2
H21E H 0.528569 0.586951 0.666504 0.072 Uiso 0.468(14) 1 calc R U P C 2
H21F H 0.657401 0.572897 0.646953 0.072 Uiso 0.468(14) 1 calc R U P C 2
C22A C 0.798(3) 0.577(2) 0.820(3) 0.041(7) Uani 0.468(14) 1 d . U P C 2
H22D H 0.836329 0.555787 0.773489 0.061 Uiso 0.468(14) 1 calc R U P C 2
H22E H 0.826015 0.547960 0.880058 0.061 Uiso 0.468(14) 1 calc R U P C 2
H22F H 0.820081 0.630462 0.831896 0.061 Uiso 0.468(14) 1 calc R U P C 2
C23A C 0.605(4) 0.616(2) 0.849(4) 0.041(7) Uani 0.468(14) 1 d . U P C 2
H23D H 0.623944 0.670301 0.844973 0.061 Uiso 0.468(14) 1 calc R U P C 2
H23E H 0.638700 0.598612 0.915132 0.061 Uiso 0.468(14) 1 calc R U P C 2
H23F H 0.517226 0.608842 0.830462 0.061 Uiso 0.468(14) 1 calc R U P C 2
C24A C 0.719(4) 0.280(2) 0.876(4) 0.040(8) Uani 0.468(14) 1 d . U P C 2
H24D H 0.736607 0.242918 0.831700 0.060 Uiso 0.468(14) 1 calc R U P C 2
H24E H 0.663259 0.256504 0.908913 0.060 Uiso 0.468(14) 1 calc R U P C 2
H24F H 0.793974 0.294380 0.923486 0.060 Uiso 0.468(14) 1 calc R U P C 2
C25A C 0.333(3) 0.4303(17) 0.4996(10) 0.033(3) Uani 0.547(12) 1 d G U P B 2
C26A C 0.253(2) 0.4766(13) 0.4349(14) 0.038(3) Uani 0.547(12) 1 d G U P B 2
C27A C 0.229(2) 0.4630(12) 0.3379(13) 0.037(4) Uani 0.547(12) 1 d G U P B 2
H27A H 0.173920 0.494630 0.293672 0.045 Uiso 0.547(12) 1 calc R U P B 2
C28A C 0.287(2) 0.4030(13) 0.3055(10) 0.037(4) Uani 0.547(12) 1 d G U P B 2
H28A H 0.270646 0.393707 0.239187 0.044 Uiso 0.547(12) 1 calc R U P B 2
C29A C 0.368(2) 0.3567(12) 0.3702(15) 0.034(4) Uani 0.547(12) 1 d G U P B 2
H29A H 0.406799 0.315711 0.348057 0.041 Uiso 0.547(12) 1 calc R U P B 2
C30A C 0.391(3) 0.3703(16) 0.4672(14) 0.034(3) Uani 0.547(12) 1 d G U P B 2
C31A C 0.193(3) 0.5402(17) 0.416(3) 0.040(4) Uani 0.547(12) 1 d D U P B 2
H31A H 0.187001 0.545485 0.347013 0.047 Uiso 0.547(12) 1 calc R U P B 2
C32A C 0.066(3) 0.563(2) 0.416(3) 0.045(6) Uani 0.547(12) 1 d D U P B 2
H32A H 0.010993 0.520038 0.392354 0.067 Uiso 0.547(12) 1 calc R U P B 2
H32B H 0.040940 0.607165 0.374698 0.067 Uiso 0.547(12) 1 calc R U P B 2
H32F H 0.064694 0.575487 0.480924 0.067 Uiso 0.547(12) 1 calc R U P B 2
C33A C 0.274(3) 0.6122(15) 0.457(2) 0.034(6) Uani 0.547(12) 1 d D U P B 2
H33D H 0.340255 0.596745 0.512094 0.051 Uiso 0.547(12) 1 calc R U P B 2
H33E H 0.224393 0.651014 0.476853 0.051 Uiso 0.547(12) 1 calc R U P B 2
H33F H 0.307806 0.633337 0.407825 0.051 Uiso 0.547(12) 1 calc R U P B 2
C34A C 0.484(3) 0.3212(19) 0.536(3) 0.035(4) Uani 0.547(12) 1 d . U P B 2
H34A H 0.527930 0.354646 0.589352 0.042 Uiso 0.547(12) 1 calc R U P B 2
C35A C 0.423(4) 0.258(3) 0.577(4) 0.037(7) Uani 0.547(12) 1 d . U P B 2
H35D H 0.354138 0.279309 0.596651 0.056 Uiso 0.547(12) 1 calc R U P B 2
H35E H 0.481326 0.236093 0.633117 0.056 Uiso 0.547(12) 1 calc R U P B 2
H35F H 0.393927 0.218155 0.529621 0.056 Uiso 0.547(12) 1 calc R U P B 2
C36A C 0.582(3) 0.286(2) 0.488(3) 0.050(7) Uani 0.547(12) 1 d . U P B 2
H36D H 0.619456 0.326805 0.460779 0.074 Uiso 0.547(12) 1 calc R U P B 2
H36E H 0.542410 0.249532 0.438451 0.074 Uiso 0.547(12) 1 calc R U P B 2
H36F H 0.644639 0.259113 0.537255 0.074 Uiso 0.547(12) 1 calc R U P B 2
C48A C 0.915(7) 0.720(5) 1.048(4) 0.093(6) Uani 0.51(5) 1 d . U P A 2
H48A H 0.859034 0.677837 1.019286 0.112 Uiso 0.51(5) 1 calc R U P A 2
H48B H 0.946030 0.710107 1.117551 0.112 Uiso 0.51(5) 1 calc R U P A 2
C51A C 0.977(7) 0.775(5) 0.931(5) 0.098(6) Uani 0.51(5) 1 d . U P A 2
H51A H 0.974651 0.749809 0.869208 0.117 Uiso 0.51(5) 1 calc R U P A 2
H51B H 1.030891 0.819927 0.937679 0.117 Uiso 0.51(5) 1 calc R U P A 2
O1_1 O 0.732(3) 0.4502(17) 1.073(3) 0.070(6) Uani 0.475(19) 1 d D U P D 2
C1_1 C 0.826(4) 0.400(2) 1.068(4) 0.072(6) Uani 0.475(19) 1 d D U P D 2
H1A_1 H 0.828647 0.354442 1.109028 0.086 Uiso 0.475(19) 1 calc R U P D 2
H1B_1 H 0.815914 0.382303 1.001623 0.086 Uiso 0.475(19) 1 calc R U P D 2
C2_1 C 0.932(3) 0.444(2) 1.100(4) 0.071(6) Uani 0.475(19) 1 d D U P D 2
H2A_1 H 0.994256 0.415469 1.148589 0.086 Uiso 0.475(19) 1 calc R U P D 2
H2B_1 H 0.965750 0.456961 1.046684 0.086 Uiso 0.475(19) 1 calc R U P D 2
C3_1 C 0.898(3) 0.510(2) 1.140(3) 0.069(6) Uani 0.475(19) 1 d D U P D 2
H3A_1 H 0.954527 0.552825 1.138633 0.083 Uiso 0.475(19) 1 calc R U P D 2
H3B_1 H 0.897267 0.501422 1.206736 0.083 Uiso 0.475(19) 1 calc R U P D 2
C4_1 C 0.780(3) 0.5276(19) 1.083(4) 0.067(5) Uani 0.475(19) 1 d D U P D 2
H4A_1 H 0.781422 0.549741 1.020662 0.080 Uiso 0.475(19) 1 calc R U P D 2
H4B_1 H 0.736116 0.561965 1.115298 0.080 Uiso 0.475(19) 1 calc R U P D 2
O1_2 O 0.756(2) 0.5737(15) 1.035(2) 0.067(6) Uani 0.525(19) 1 d D U P D 1
C1_2 C 0.688(3) 0.5054(19) 1.032(4) 0.067(6) Uani 0.525(19) 1 d D U P D 1
H1A_2 H 0.633059 0.509387 1.073691 0.081 Uiso 0.525(19) 1 calc R U P D 1
H1B_2 H 0.640666 0.492829 0.966863 0.081 Uiso 0.525(19) 1 calc R U P D 1
C2_2 C 0.781(3) 0.4505(19) 1.068(4) 0.068(5) Uani 0.525(19) 1 d D U P D 1
H2A_2 H 0.782969 0.436451 1.134158 0.082 Uiso 0.525(19) 1 calc R U P D 1
H2B_2 H 0.764477 0.403800 1.028433 0.082 Uiso 0.525(19) 1 calc R U P D 1
C3_2 C 0.892(3) 0.483(2) 1.065(3) 0.069(5) Uani 0.525(19) 1 d D U P D 1
H3A_2 H 0.957540 0.464130 1.119655 0.082 Uiso 0.525(19) 1 calc R U P D 1
H3B_2 H 0.910775 0.468584 1.005751 0.082 Uiso 0.525(19) 1 calc R U P D 1
C4_2 C 0.883(3) 0.562(2) 1.071(3) 0.071(6) Uani 0.525(19) 1 d D U P D 1
H4A_2 H 0.928175 0.587710 1.030687 0.085 Uiso 0.525(19) 1 calc R U P D 1
H4B_2 H 0.913552 0.580228 1.137057 0.085 Uiso 0.525(19) 1 calc R U P D 1
O1_3 O -0.367(3) 0.4654(19) 0.316(2) 0.185(9) Uani 1 1 d D U . E 1
C1_3 C -0.239(3) 0.468(3) 0.338(3) 0.186(10) Uani 1 1 d D U . E 1
H1A_3 H -0.203061 0.417044 0.336956 0.223 Uiso 1 1 calc R U . E 1
H1B_3 H -0.211147 0.502799 0.294446 0.223 Uiso 1 1 calc R U . E 1
C2_3 C -0.213(3) 0.498(3) 0.430(3) 0.194(10) Uani 1 1 d D U . E 1
H2A_3 H -0.192054 0.455721 0.476620 0.232 Uiso 1 1 calc R U . E 1
H2B_3 H -0.142739 0.532656 0.441203 0.232 Uiso 1 1 calc R U . E 1
C3_3 C -0.310(4) 0.537(3) 0.444(3) 0.191(10) Uani 1 1 d D U . E 1
H3A_3 H -0.291273 0.592553 0.451408 0.230 Uiso 1 1 calc R U . E 1
H3B_3 H -0.328155 0.519246 0.503228 0.230 Uiso 1 1 calc R U . E 1
C4_3 C -0.411(3) 0.525(3) 0.366(3) 0.181(10) Uani 1 1 d D U . E 1
H4A_3 H -0.431824 0.571912 0.326734 0.217 Uiso 1 1 calc R U . E 1
H4B_3 H -0.482194 0.508357 0.386319 0.217 Uiso 1 1 calc R U . E 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
C1 N2 1.356(19) . ?
C1 C2 1.41(2) . ?
C1 C4 1.50(2) . ?
C2 C3 1.38(2) . ?
C3 N1 1.32(2) . ?
C3 C8 1.52(3) . ?
C4 C5 1.52(2) . ?
C4 C7 1.54(2) . ?
C4 C6 1.58(2) . ?
C9 N4 1.32(2) . ?
C9 C10 1.37(3) . ?
C9 C12 1.56(3) . ?
C10 C11 1.35(3) . ?
C11 N3 1.38(2) . ?
C11 C16 1.52(3) . ?
C12 C13 1.39(4) . ?
C12 C14A 1.44(4) . ?
C12 C15 1.50(4) . ?
C12 C15A 1.58(5) . ?
C12 C14 1.62(4) . ?
C12 C13A 1.77(5) . ?
C17 N6 1.33(2) . ?
C17 C18 1.34(3) . ?
C17 C20 1.61(5) . ?
C17 C20A 1.67(6) . ?
C18 C19 1.35(3) . ?
C19 N5 1.36(2) . ?
C19 C24 1.53(4) . ?
C19 C24A 1.66(5) . ?
C37 N8 1.35(2) . ?
C37 C38 1.37(3) . ?
C37 Y1 2.376(18) . ?
C38 C39 1.33(3) . ?
C39 N9 1.39(3) . ?
C39 C40 1.43(3) . ?
C40 C41 1.39(3) . ?
C41 N8 1.34(2) . ?
C42 N9 1.45(3) . ?
C43 N9 1.41(3) . ?
C49 C48A 1.35(6) . ?
C49 C48 1.45(7) . ?
C49 C50 1.49(4) . ?
C50 C51A 1.46(7) . ?
C50 C51 1.59(7) . ?
B1 N3 1.53(2) . ?
B1 N5 1.54(2) . ?
B1 N1 1.56(2) . ?
N1 N2 1.394(18) . ?
N2 Y1 2.561(13) . ?
N3 N4 1.37(2) . ?
N4 Y1 2.457(14) . ?
N5 N6 1.385(19) . ?
N6 Y1 2.425(14) . ?
N8 Y1 2.347(14) . ?
Y1 N7A 2.23(3) . ?
Y1 N7 2.26(3) . ?
O1 C51 1.27(7) . ?
O1 C51A 1.32(7) . ?
O1 C48 1.47(6) . ?
O1 C48A 1.57(7) . ?
N7 C25 1.55(4) . ?
C20 C21 1.45(6) . ?
C20 C22 1.50(5) . ?
C20 C23 1.53(6) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 C31 1.59(3) . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C34 1.57(4) . ?
C31 C33 1.53(3) . ?
C31 C32 1.58(3) . ?
C34 C36 1.56(6) . ?
C34 C35 1.66(6) . ?
N7A C25A 1.35(3) . ?
C20A C21A 1.42(7) . ?
C20A C22A 1.51(6) . ?
C20A C23A 1.54(7) . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A C31A 1.30(4) . ?
C26A C27A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A C31A 1.89(4) . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C30A C34A 1.51(4) . ?
C31A C32A 1.50(3) . ?
C31A C33A 1.58(3) . ?
C34A C35A 1.52(5) . ?
C34A C36A 1.60(5) . ?
O1_1 C1_1 1.42(3) . ?
O1_1 C4_1 1.46(3) . ?
C1_1 C2_1 1.41(3) . ?
C2_1 C3_1 1.41(3) . ?
C3_1 C4_1 1.41(3) . ?
O1_2 C4_2 1.42(3) . ?
O1_2 C1_2 1.42(3) . ?
C1_2 C2_2 1.42(3) . ?
C2_2 C3_2 1.41(3) . ?
C3_2 C4_2 1.39(3) . ?
O1_3 C1_3 1.42(3) . ?
O1_3 C4_3 1.45(3) . ?
C1_3 C2_3 1.40(2) . ?
C2_3 C3_3 1.37(2) . ?
C3_3 C4_3 1.40(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 108.0(15) . . ?
N2 C1 C4 125.2(14) . . ?
C2 C1 C4 126.4(14) . . ?
C3 C2 C1 106.3(16) . . ?
N1 C3 C2 109.1(15) . . ?
N1 C3 C8 122.5(16) . . ?
C2 C3 C8 128.3(17) . . ?
C1 C4 C5 110.3(14) . . ?
C1 C4 C7 111.1(14) . . ?
C5 C4 C7 108.8(14) . . ?
C1 C4 C6 108.9(14) . . ?
C5 C4 C6 109.1(15) . . ?
C7 C4 C6 108.5(14) . . ?
N4 C9 C10 110.6(17) . . ?
N4 C9 C12 122.0(16) . . ?
C10 C9 C12 127.4(17) . . ?
C11 C10 C9 106.1(17) . . ?
C10 C11 N3 108.4(16) . . ?
C10 C11 C16 130.2(17) . . ?
N3 C11 C16 121.2(17) . . ?
C13 C12 C15 116(3) . . ?
C13 C12 C9 111(2) . . ?
C14A C12 C9 117(2) . . ?
C15 C12 C9 103(2) . . ?
C14A C12 C15A 119(3) . . ?
C9 C12 C15A 113(2) . . ?
C13 C12 C14 113(2) . . ?
C15 C12 C14 109(2) . . ?
C9 C12 C14 103.2(19) . . ?
C14A C12 C13A 102(3) . . ?
C9 C12 C13A 110.7(19) . . ?
C15A C12 C13A 90(3) . . ?
N6 C17 C18 112(2) . . ?
N6 C17 C20 124(2) . . ?
C18 C17 C20 121(2) . . ?
N6 C17 C20A 116(2) . . ?
C18 C17 C20A 129(2) . . ?
C17 C18 C19 105.8(18) . . ?
C18 C19 N5 109.2(17) . . ?
C18 C19 C24 132(2) . . ?
N5 C19 C24 118(2) . . ?
C18 C19 C24A 126(2) . . ?
N5 C19 C24A 120(2) . . ?
N8 C37 C38 120.0(17) . . ?
N8 C37 Y1 72.2(9) . . ?
C38 C37 Y1 167.8(15) . . ?
C39 C38 C37 124(2) . . ?
C38 C39 N9 126(2) . . ?
C38 C39 C40 115.7(19) . . ?
N9 C39 C40 118.2(17) . . ?
C41 C40 C39 119.8(18) . . ?
N8 C41 C40 121(2) . . ?
C48A C49 C50 99(3) . . ?
C48 C49 C50 99(3) . . ?
C51A C50 C49 103(3) . . ?
C49 C50 C51 104(3) . . ?
N3 B1 N5 115.3(15) . . ?
N3 B1 N1 108.9(14) . . ?
N5 B1 N1 109.4(14) . . ?
C3 N1 N2 109.5(13) . . ?
C3 N1 B1 129.0(15) . . ?
N2 N1 B1 121.5(14) . . ?
C1 N2 N1 107.1(12) . . ?
C1 N2 Y1 140.9(10) . . ?
N1 N2 Y1 111.9(9) . . ?
N4 N3 C11 107.2(14) . . ?
N4 N3 B1 122.3(14) . . ?
C11 N3 B1 129.7(15) . . ?
C9 N4 N3 107.7(14) . . ?
C9 N4 Y1 138.5(13) . . ?
N3 N4 Y1 112.8(10) . . ?
C19 N5 N6 107.2(14) . . ?
C19 N5 B1 127.0(16) . . ?
N6 N5 B1 123.7(13) . . ?
C17 N6 N5 105.5(15) . . ?
C17 N6 Y1 138.3(12) . . ?
N5 N6 Y1 105.8(9) . . ?
C41 N8 C37 119.4(16) . . ?
C41 N8 Y1 166.0(14) . . ?
C37 N8 Y1 74.5(10) . . ?
C39 N9 C43 119.1(17) . . ?
C39 N9 C42 121(2) . . ?
C43 N9 C42 119.5(19) . . ?
N7A Y1 N8 93.9(8) . . ?
N7 Y1 N8 99.5(9) . . ?
N7A Y1 C37 93.3(9) . . ?
N7 Y1 C37 108.6(10) . . ?
N8 Y1 C37 33.3(6) . . ?
N7A Y1 N6 99.7(9) . . ?
N7 Y1 N6 79.6(11) . . ?
N8 Y1 N6 103.4(5) . . ?
C37 Y1 N6 135.9(5) . . ?
N7A Y1 N4 91.2(8) . . ?
N7 Y1 N4 92.3(9) . . ?
N8 Y1 N4 158.7(5) . . ?
C37 Y1 N4 125.8(6) . . ?
N6 Y1 N4 96.1(5) . . ?
N7A Y1 N2 161.7(7) . . ?
N7 Y1 N2 147.2(10) . . ?
N8 Y1 N2 104.1(5) . . ?
C37 Y1 N2 103.7(5) . . ?
N6 Y1 N2 72.9(5) . . ?
N4 Y1 N2 73.3(4) . . ?
C51 O1 C48 112(4) . . ?
C51A O1 C48A 102(4) . . ?
C25 N7 Y1 144(3) . . ?
C21 C20 C22 112(4) . . ?
C21 C20 C23 108(4) . . ?
C22 C20 C23 115(4) . . ?
C21 C20 C17 114(3) . . ?
C22 C20 C17 108(3) . . ?
C23 C20 C17 100(3) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 N7 143(2) . . ?
C30 C25 N7 95(2) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 C31 127(2) . . ?
C27 C26 C31 108(2) . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C34 118(2) . . ?
C25 C30 C34 122(2) . . ?
C33 C31 C32 99(3) . . ?
C33 C31 C26 79(2) . . ?
C32 C31 C26 107(3) . . ?
C36 C34 C30 110(3) . . ?
C36 C34 C35 112(4) . . ?
C30 C34 C35 106(4) . . ?
C49 C48 O1 105(5) . . ?
O1 C51 C50 105(5) . . ?
C25A N7A Y1 158(2) . . ?
C21A C20A C22A 113(4) . . ?
C21A C20A C23A 108(4) . . ?
C22A C20A C23A 107(4) . . ?
C21A C20A C17 108(4) . . ?
C22A C20A C17 105(3) . . ?
C23A C20A C17 114(3) . . ?
N7A C25A C26A 95(2) . . ?
N7A C25A C30A 144(2) . . ?
C26A C25A C30A 120.0 . . ?
C31A C26A C25A 149(2) . . ?
C31A C26A C27A 89(2) . . ?
C25A C26A C27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A C31A 161.9(14) . . ?
C26A C27A C31A 43.3(14) . . ?
C29A C28A C27A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A C34A 119(2) . . ?
C25A C30A C34A 121(2) . . ?
C26A C31A C32A 133(3) . . ?
C26A C31A C33A 112(3) . . ?
C32A C31A C33A 105(3) . . ?
C26A C31A C27A 47.3(13) . . ?
C32A C31A C27A 124(2) . . ?
C33A C31A C27A 126(2) . . ?
C30A C34A C35A 111(3) . . ?
C30A C34A C36A 113(3) . . ?
C35A C34A C36A 110(3) . . ?
C49 C48A O1 105(5) . . ?
O1 C51A C50 110(5) . . ?
C1_1 O1_1 C4_1 108(3) . . ?
C2_1 C1_1 O1_1 104(2) . . ?
C3_1 C2_1 C1_1 106(2) . . ?
C2_1 C3_1 C4_1 105(3) . . ?
C3_1 C4_1 O1_1 98(2) . . ?
C4_2 O1_2 C1_2 113(2) . . ?
C2_2 C1_2 O1_2 102(2) . . ?
C3_2 C2_2 C1_2 108(2) . . ?
C4_2 C3_2 C2_2 109(2) . . ?
C3_2 C4_2 O1_2 102(2) . . ?
C1_3 O1_3 C4_3 110(3) . . ?
C2_3 C1_3 O1_3 99(2) . . ?
C3_3 C2_3 C1_3 112(2) . . ?
C2_3 C3_3 C4_3 109(2) . . ?
C3_3 C4_3 O1_3 102(2) . . ?

_refine_diff_density_max         1.067
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.111



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

data_2-Ho_mo_tr090_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2312220'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-19 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            'C44 H69 B Ho N7'
_chemical_formula_weight         871.80

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'
B B 0.0013 0.0007 '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                   10.767(5)
_cell_length_b                   12.621(6)
_cell_length_c                   17.188(9)
_cell_angle_alpha                77.029(13)
_cell_angle_beta                 81.681(16)
_cell_angle_gamma                88.061(9)
_cell_volume                     2252.1(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    384
_cell_measurement_theta_min      2.523
_cell_measurement_theta_max      30.89

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    1.793
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5849
_exptl_absorpt_correction_T_max  0.7393
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59343
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.228
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11646
_reflns_number_gt                10748
_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       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_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)+(0.0492P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11646
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
C1 C 0.3460(2) 0.3295(2) 0.45400(14) 0.0178(5) Uani 1 1 d . . . . .
C2 C 0.4654(2) 0.3529(2) 0.46935(14) 0.0182(5) Uani 1 1 d . . . . .
H2 H 0.4839 0.3915 0.5078 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5506(2) 0.3085(2) 0.41719(14) 0.0183(5) Uani 1 1 d . . . . .
C4 C 0.2188(3) 0.3621(2) 0.49141(15) 0.0208(5) Uani 1 1 d . . . . .
C5 C 0.1131(3) 0.3056(2) 0.46611(17) 0.0266(6) Uani 1 1 d . . . . .
H5A H 0.0338 0.3161 0.4995 0.040 Uiso 1 1 calc R U . . .
H5B H 0.1314 0.2278 0.4732 0.040 Uiso 1 1 calc R U . . .
H5C H 0.1061 0.3369 0.4093 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2024(3) 0.4860(3) 0.4628(2) 0.0366(7) Uani 1 1 d . . . . .
H6A H 0.1224 0.5086 0.4894 0.055 Uiso 1 1 calc R U . . .
H6B H 0.2029 0.5045 0.4042 0.055 Uiso 1 1 calc R U . . .
H6C H 0.2715 0.5237 0.4765 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2103(3) 0.3311(3) 0.58353(18) 0.0409(8) Uani 1 1 d . . . . .
H7A H 0.1285 0.3535 0.6079 0.061 Uiso 1 1 calc R U . . .
H7B H 0.2772 0.3677 0.6004 0.061 Uiso 1 1 calc R U . . .
H7C H 0.2197 0.2521 0.6012 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6910(3) 0.3084(3) 0.40739(17) 0.0260(6) Uani 1 1 d . . . . .
H8A H 0.7243 0.3389 0.3509 0.039 Uiso 1 1 calc R U . . .
H8B H 0.7214 0.2336 0.4232 0.039 Uiso 1 1 calc R U . . .
H8C H 0.7193 0.3525 0.4417 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4425(3) 0.2729(2) 0.11537(15) 0.0193(5) Uani 1 1 d . . . . .
C10 C 0.5725(3) 0.2745(2) 0.09270(15) 0.0210(5) Uani 1 1 d . . . . .
H10 H 0.6167 0.2915 0.0395 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6234(2) 0.2462(2) 0.16371(15) 0.0198(5) Uani 1 1 d . . . . .
C12 C 0.3400(3) 0.2962(2) 0.06172(14) 0.0220(5) Uani 1 1 d . . . . .
C13 C 0.3359(3) 0.4200(3) 0.02737(18) 0.0331(7) Uani 1 1 d . . . . .
H13A H 0.2671 0.4372 -0.0050 0.050 Uiso 1 1 calc R U . . .
H13B H 0.4157 0.4436 -0.0065 0.050 Uiso 1 1 calc R U . . .
H13C H 0.3224 0.4577 0.0719 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2135(3) 0.2586(3) 0.10921(16) 0.0301(6) Uani 1 1 d . . . . .
H14A H 0.1516 0.2628 0.0721 0.045 Uiso 1 1 calc R U . . .
H14B H 0.1870 0.3053 0.1471 0.045 Uiso 1 1 calc R U . . .
H14C H 0.2202 0.1833 0.1392 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3712(3) 0.2363(3) -0.00699(17) 0.0333(7) Uani 1 1 d . . . . .
H15A H 0.3089 0.2551 -0.0442 0.050 Uiso 1 1 calc R U . . .
H15B H 0.3698 0.1577 0.0153 0.050 Uiso 1 1 calc R U . . .
H15C H 0.4549 0.2579 -0.0360 0.050 Uiso 1 1 calc R U . . .
C16 C 0.7601(3) 0.2348(3) 0.17383(17) 0.0313(7) Uani 1 1 d . . . . .
H16A H 0.7804 0.2844 0.2067 0.047 Uiso 1 1 calc R U . . .
H16B H 0.8116 0.2529 0.1208 0.047 Uiso 1 1 calc R U . . .
H16C H 0.7773 0.1598 0.2006 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3083(3) -0.0399(2) 0.36071(15) 0.0202(5) Uani 1 1 d . . . . .
C18 C 0.4091(3) -0.0980(2) 0.39324(16) 0.0255(6) Uani 1 1 d . . . . .
H18 H 0.4118 -0.1735 0.4170 0.031 Uiso 1 1 calc R U . . .
C19 C 0.5038(3) -0.0228(2) 0.38374(15) 0.0224(5) Uani 1 1 d . . . . .
C20 C 0.1815(3) -0.0839(2) 0.35528(16) 0.0241(6) Uani 1 1 d . . . . .
C21 C 0.0843(3) -0.0552(3) 0.42245(19) 0.0331(7) Uani 1 1 d . . . . .
H21A H 0.0013 -0.0813 0.4182 0.050 Uiso 1 1 calc R U . . .
H21B H 0.0815 0.0238 0.4167 0.050 Uiso 1 1 calc R U . . .
H21C H 0.1082 -0.0900 0.4752 0.050 Uiso 1 1 calc R U . . .
C22 C 0.1421(3) -0.0355(2) 0.27260(17) 0.0284(6) Uani 1 1 d . . . . .
H22A H 0.0621 -0.0675 0.2688 0.043 Uiso 1 1 calc R U . . .
H22B H 0.2066 -0.0514 0.2303 0.043 Uiso 1 1 calc R U . . .
H22C H 0.1324 0.0434 0.2657 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1870(3) -0.2082(2) 0.36635(19) 0.0318(6) Uani 1 1 d . . . . .
H23A H 0.1041 -0.2354 0.3632 0.048 Uiso 1 1 calc R U . . .
H23B H 0.2119 -0.2410 0.4191 0.048 Uiso 1 1 calc R U . . .
H23C H 0.2485 -0.2273 0.3238 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6300(3) -0.0391(2) 0.41101(19) 0.0309(6) Uani 1 1 d . . . . .
H24A H 0.6410 0.0124 0.4445 0.046 Uiso 1 1 calc R U . . .
H24B H 0.6953 -0.0269 0.3639 0.046 Uiso 1 1 calc R U . . .
H24C H 0.6365 -0.1136 0.4426 0.046 Uiso 1 1 calc R U . . .
C25 C 0.0151(3) 0.2191(2) 0.30528(18) 0.0258(6) Uani 1 1 d . . . . .
H25A H -0.0005 0.1838 0.2623 0.039 Uiso 1 1 calc R U . . .
H25B H -0.0300 0.2885 0.3000 0.039 Uiso 1 1 calc R U . . .
H25C H -0.0143 0.1719 0.3579 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2255(3) 0.5367(2) 0.21357(14) 0.0187(5) Uani 1 1 d . . . . .
C27 C 0.3377(2) 0.5908(2) 0.21604(14) 0.0175(5) Uani 1 1 d . . . . .
C28 C 0.3567(3) 0.6984(2) 0.17487(16) 0.0247(6) Uani 1 1 d . . . . .
H28 H 0.4328 0.7334 0.1763 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2667(3) 0.7562(2) 0.13160(16) 0.0288(6) Uani 1 1 d . . . . .
H29 H 0.2804 0.8301 0.1046 0.035 Uiso 1 1 calc R U . . .
C30 C 0.1579(3) 0.7044(2) 0.12868(16) 0.0282(6) Uani 1 1 d . . . . .
H30 H 0.0969 0.7434 0.0986 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1340(3) 0.5964(2) 0.16838(15) 0.0228(5) Uani 1 1 d . . . . .
C32 C 0.0119(3) 0.5419(3) 0.16515(19) 0.0331(7) Uani 1 1 d . . . . .
H32 H 0.0316 0.4641 0.1644 0.040 Uiso 1 1 calc R U . . .
C33 C -0.0490(4) 0.5905(4) 0.0900(3) 0.0594(12) Uani 1 1 d . . . . .
H33A H -0.1192 0.5445 0.0875 0.089 Uiso 1 1 calc R U . . .
H33B H 0.0132 0.5946 0.0418 0.089 Uiso 1 1 calc R U . . .
H33C H -0.0802 0.6637 0.0926 0.089 Uiso 1 1 calc R U . . .
C34 C -0.0825(3) 0.5429(3) 0.2417(3) 0.0452(9) Uani 1 1 d . . . . .
H34A H -0.1548 0.4973 0.2427 0.068 Uiso 1 1 calc R U . . .
H34B H -0.1109 0.6176 0.2414 0.068 Uiso 1 1 calc R U . . .
H34C H -0.0418 0.5145 0.2896 0.068 Uiso 1 1 calc R U . . .
C35 C 0.4409(2) 0.5318(2) 0.26067(15) 0.0191(5) Uani 1 1 d . . . . .
H35 H 0.4045 0.4630 0.2966 0.023 Uiso 1 1 calc R U . . .
C36 C 0.5490(3) 0.5010(2) 0.20177(17) 0.0270(6) Uani 1 1 d . . . . .
H36A H 0.6116 0.4588 0.2320 0.041 Uiso 1 1 calc R U . . .
H36B H 0.5881 0.5672 0.1669 0.041 Uiso 1 1 calc R U . . .
H36C H 0.5168 0.4573 0.1687 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4916(3) 0.5981(2) 0.31373(18) 0.0301(6) Uani 1 1 d . . . . .
H37A H 0.5501 0.5534 0.3460 0.045 Uiso 1 1 calc R U . . .
H37B H 0.4217 0.6208 0.3497 0.045 Uiso 1 1 calc R U . . .
H37C H 0.5353 0.6625 0.2795 0.045 Uiso 1 1 calc R U . . .
C101 C 0.6399(3) -0.0425(3) 0.14823(18) 0.0303(7) Uani 1 1 d . . . . .
C102 C 0.7145(4) 0.0159(3) 0.07888(19) 0.0415(8) Uani 1 1 d . . . . .
H102 H 0.6755 0.0621 0.0377 0.050 Uiso 1 1 calc R U . . .
C103 C 0.8437(4) 0.0069(3) 0.0698(2) 0.0464(9) Uani 1 1 d . . . . .
H103 H 0.8924 0.0477 0.0227 0.056 Uiso 1 1 calc R U . . .
C104 C 0.9033(4) -0.0606(3) 0.1284(2) 0.0484(9) Uani 1 1 d . . . . .
H104 H 0.9921 -0.0670 0.1217 0.058 Uiso 1 1 calc R U . . .
C105 C 0.8309(4) -0.1187(3) 0.1968(2) 0.0440(8) Uani 1 1 d . . . . .
H105 H 0.8706 -0.1650 0.2376 0.053 Uiso 1 1 calc R U . . .
C106 C 0.7001(3) -0.1100(3) 0.20655(19) 0.0366(7) Uani 1 1 d . . . . .
H106 H 0.6519 -0.1509 0.2538 0.044 Uiso 1 1 calc R U . . .
C107 C 0.5009(3) -0.0297(3) 0.1591(2) 0.0375(7) Uani 1 1 d . . . . .
H10A H 0.4635 -0.0853 0.2052 0.056 Uiso 1 1 calc R U . . .
H10B H 0.4686 -0.0380 0.1103 0.056 Uiso 1 1 calc R U . . .
H10C H 0.4789 0.0426 0.1689 0.056 Uiso 1 1 calc R U . . .
N1 N 0.4855(2) 0.26071(17) 0.37272(12) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.35844(19) 0.27344(17) 0.39549(12) 0.0158(4) Uani 1 1 d . . . . .
N3 N 0.52887(19) 0.22928(17) 0.22616(12) 0.0165(4) Uani 1 1 d . . . . .
N4 N 0.4152(2) 0.24653(17) 0.19592(12) 0.0171(4) Uani 1 1 d . . . . .
N5 N 0.4612(2) 0.07509(17) 0.34671(12) 0.0174(4) Uani 1 1 d . . . . .
N6 N 0.3393(2) 0.06608(18) 0.33312(12) 0.0176(4) Uani 1 1 d . . . . .
N7 N 0.2054(2) 0.42867(18) 0.25356(13) 0.0190(4) Uani 1 1 d . . . . .
H7 H 0.132(4) 0.411(3) 0.255(2) 0.032(10) Uiso 1 1 d . . . . .
B1 B 0.5369(3) 0.1823(2) 0.31660(15) 0.0164(5) Uani 1 1 d . . . . .
H1 H 0.631(3) 0.170(2) 0.3228(16) 0.013(7) Uiso 1 1 d . . . . .
Ho1 Ho 0.23850(2) 0.25148(2) 0.29471(2) 0.01444(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.343(3) . ?
C1 C2 1.403(4) . ?
C1 C4 1.511(4) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9500 . ?
C3 N1 1.353(3) . ?
C3 C8 1.497(4) . ?
C4 C5 1.527(4) . ?
C4 C7 1.533(4) . ?
C4 C6 1.543(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N4 1.340(3) . ?
C9 C10 1.397(4) . ?
C9 C12 1.518(3) . ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C11 N3 1.353(3) . ?
C11 C16 1.505(4) . ?
C12 C14 1.514(4) . ?
C12 C15 1.532(4) . ?
C12 C13 1.542(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N6 1.351(3) . ?
C17 C18 1.402(4) . ?
C17 C20 1.514(4) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 N5 1.354(3) . ?
C19 C24 1.493(4) . ?
C20 C22 1.530(4) . ?
C20 C23 1.537(4) . ?
C20 C21 1.540(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Ho1 2.427(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N7 1.391(3) . ?
C26 C27 1.417(4) . ?
C26 C31 1.432(3) . ?
C27 C28 1.391(4) . ?
C27 C35 1.520(3) . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.517(4) . ?
C32 C33 1.529(4) . ?
C32 C34 1.544(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.529(4) . ?
C35 C37 1.532(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C101 C106 1.385(5) . ?
C101 C102 1.406(5) . ?
C101 C107 1.489(5) . ?
C102 C103 1.380(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.384(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.383(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.397(5) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
N1 N2 1.382(3) . ?
N1 B1 1.566(3) . ?
N2 Ho1 2.373(2) . ?
N3 N4 1.389(3) . ?
N3 B1 1.548(3) . ?
N4 Ho1 2.369(2) . ?
N5 N6 1.379(3) . ?
N5 B1 1.550(4) . ?
N6 Ho1 2.536(2) . ?
N7 Ho1 2.222(2) . ?
N7 H7 0.82(4) . ?
B1 H1 1.04(3) . ?
Ho1 H7 2.30(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 109.3(2) . . ?
N2 C1 C4 121.8(2) . . ?
C2 C1 C4 128.9(2) . . ?
C3 C2 C1 106.1(2) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
N1 C3 C2 108.1(2) . . ?
N1 C3 C8 122.5(2) . . ?
C2 C3 C8 129.4(2) . . ?
C1 C4 C5 111.4(2) . . ?
C1 C4 C7 109.3(2) . . ?
C5 C4 C7 108.9(2) . . ?
C1 C4 C6 108.9(2) . . ?
C5 C4 C6 108.2(2) . . ?
C7 C4 C6 110.1(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 110.0(2) . . ?
N4 C9 C12 121.5(2) . . ?
C10 C9 C12 128.5(2) . . ?
C11 C10 C9 105.7(2) . . ?
C11 C10 H10 127.2 . . ?
C9 C10 H10 127.2 . . ?
N3 C11 C10 108.7(2) . . ?
N3 C11 C16 123.6(2) . . ?
C10 C11 C16 127.7(2) . . ?
C14 C12 C9 110.8(2) . . ?
C14 C12 C15 109.5(2) . . ?
C9 C12 C15 108.8(2) . . ?
C14 C12 C13 109.4(2) . . ?
C9 C12 C13 108.2(2) . . ?
C15 C12 C13 110.1(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 109.9(2) . . ?
N6 C17 C20 122.6(2) . . ?
C18 C17 C20 127.5(2) . . ?
C19 C18 C17 105.9(2) . . ?
C19 C18 H18 127.1 . . ?
C17 C18 H18 127.1 . . ?
N5 C19 C18 107.8(2) . . ?
N5 C19 C24 123.4(3) . . ?
C18 C19 C24 128.7(3) . . ?
C17 C20 C22 110.3(2) . . ?
C17 C20 C23 110.5(2) . . ?
C22 C20 C23 108.0(2) . . ?
C17 C20 C21 109.0(2) . . ?
C22 C20 C21 110.3(2) . . ?
C23 C20 C21 108.8(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Ho1 C25 H25A 109.5 . . ?
Ho1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Ho1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 C27 120.9(2) . . ?
N7 C26 C31 121.0(2) . . ?
C27 C26 C31 118.1(2) . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 C35 118.9(2) . . ?
C26 C27 C35 121.1(2) . . ?
C27 C28 C29 121.6(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 118.8(3) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 122.2(2) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C26 119.4(3) . . ?
C30 C31 C32 120.9(2) . . ?
C26 C31 C32 119.7(3) . . ?
C31 C32 C33 114.0(3) . . ?
C31 C32 C34 110.8(3) . . ?
C33 C32 C34 109.9(3) . . ?
C31 C32 H32 107.3 . . ?
C33 C32 H32 107.3 . . ?
C34 C32 H32 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 C36 111.0(2) . . ?
C27 C35 C37 112.7(2) . . ?
C36 C35 C37 109.5(2) . . ?
C27 C35 H35 107.8 . . ?
C36 C35 H35 107.8 . . ?
C37 C35 H35 107.8 . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C106 C101 C102 117.8(3) . . ?
C106 C101 C107 121.3(3) . . ?
C102 C101 C107 120.8(3) . . ?
C103 C102 C101 121.0(3) . . ?
C103 C102 H102 119.5 . . ?
C101 C102 H102 119.5 . . ?
C102 C103 C104 120.8(3) . . ?
C102 C103 H103 119.6 . . ?
C104 C103 H103 119.6 . . ?
C105 C104 C103 118.7(4) . . ?
C105 C104 H104 120.6 . . ?
C103 C104 H104 120.6 . . ?
C104 C105 C106 120.8(3) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C101 C106 C105 120.8(3) . . ?
C101 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C3 N1 N2 109.3(2) . . ?
C3 N1 B1 127.7(2) . . ?
N2 N1 B1 121.92(19) . . ?
C1 N2 N1 107.21(19) . . ?
C1 N2 Ho1 135.83(16) . . ?
N1 N2 Ho1 112.09(14) . . ?
C11 N3 N4 108.84(19) . . ?
C11 N3 B1 128.1(2) . . ?
N4 N3 B1 122.5(2) . . ?
C9 N4 N3 106.8(2) . . ?
C9 N4 Ho1 137.72(17) . . ?
N3 N4 Ho1 114.42(14) . . ?
C19 N5 N6 110.2(2) . . ?
C19 N5 B1 127.0(2) . . ?
N6 N5 B1 122.68(19) . . ?
C17 N6 N5 106.2(2) . . ?
C17 N6 Ho1 140.78(18) . . ?
N5 N6 Ho1 111.28(15) . . ?
C26 N7 Ho1 160.28(19) . . ?
C26 N7 H7 111(2) . . ?
Ho1 N7 H7 85(2) . . ?
N3 B1 N5 110.2(2) . . ?
N3 B1 N1 113.9(2) . . ?
N5 B1 N1 107.3(2) . . ?
N3 B1 H1 107.6(15) . . ?
N5 B1 H1 111.3(15) . . ?
N1 B1 H1 106.4(15) . . ?
N7 Ho1 N4 94.60(8) . . ?
N7 Ho1 N2 94.00(8) . . ?
N4 Ho1 N2 94.66(8) . . ?
N7 Ho1 C25 89.66(9) . . ?
N4 Ho1 C25 135.29(9) . . ?
N2 Ho1 C25 129.46(9) . . ?
N7 Ho1 N6 164.08(8) . . ?
N4 Ho1 N6 73.22(7) . . ?
N2 Ho1 N6 77.23(7) . . ?
C25 Ho1 N6 106.18(9) . . ?
N7 Ho1 H7 20.8(10) . . ?
N4 Ho1 H7 108.0(9) . . ?
N2 Ho1 H7 108.1(9) . . ?
C25 Ho1 H7 68.9(10) . . ?
N6 Ho1 H7 174.3(9) . . ?

_refine_diff_density_max         1.504
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.132



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

data_5-Dy_mo_tr106_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2312218'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.50 H62 Al0.86 B Dy Ga0.14 N7'
_chemical_formula_weight         829.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.5640(11)
_cell_length_b                   23.328(3)
_cell_length_c                   18.369(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.874(2)
_cell_angle_gamma                90
_cell_volume                     4024.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    916
_cell_measurement_theta_min      2.178
_cell_measurement_theta_max      28.98

_exptl_crystal_description       needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             1714
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    2.005
_shelx_estimated_absorpt_T_min   0.548
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6028
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73807
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.079
_diffrn_reflns_theta_max         30.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12298
_reflns_number_gt                9892
_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.
;

_vrf_PLAT077_5-Dy_mo_tr106_0m_a  
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms    Please Check 
RESPONSE: Occupation disorder of Ga and Al. 
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Disorder Al/Ga'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+3.2825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12298
_refine_ls_number_parameters     470
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.059
_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
C1 C 0.6575(3) 0.44315(11) 0.44218(14) 0.0182(5) Uani 1 1 d . . . . .
C2 C 0.7216(3) 0.49604(12) 0.46016(14) 0.0228(5) Uani 1 1 d . . . . .
H2 H 0.780549 0.506298 0.505916 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6837(3) 0.53063(11) 0.39922(14) 0.0196(5) Uani 1 1 d . . . . .
C4 C 0.6632(3) 0.39126(12) 0.49205(14) 0.0226(5) Uani 1 1 d . . . . .
C5 C 0.6626(4) 0.41201(14) 0.57120(15) 0.0315(7) Uani 1 1 d . . . . .
H5A H 0.749810 0.433799 0.589460 0.047 Uiso 1 1 calc R U . . .
H5B H 0.658158 0.378885 0.603490 0.047 Uiso 1 1 calc R U . . .
H5C H 0.579590 0.436611 0.571238 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8017(3) 0.35749(14) 0.49271(17) 0.0320(7) Uani 1 1 d . . . . .
H6A H 0.802590 0.342574 0.442921 0.048 Uiso 1 1 calc R U . . .
H6B H 0.807084 0.325511 0.527716 0.048 Uiso 1 1 calc R U . . .
H6C H 0.883622 0.382898 0.507899 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5338(3) 0.35321(12) 0.46712(15) 0.0262(6) Uani 1 1 d . . . . .
H7A H 0.446878 0.376138 0.463505 0.039 Uiso 1 1 calc R U . . .
H7B H 0.533150 0.322347 0.503247 0.039 Uiso 1 1 calc R U . . .
H7C H 0.537968 0.336647 0.418547 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7240(3) 0.59178(12) 0.39025(16) 0.0283(6) Uani 1 1 d . . . . .
H8A H 0.786328 0.594189 0.353683 0.042 Uiso 1 1 calc R U . . .
H8B H 0.774249 0.606688 0.437938 0.042 Uiso 1 1 calc R U . . .
H8C H 0.637934 0.614543 0.373239 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6041(3) 0.42761(11) 0.12012(13) 0.0182(5) Uani 1 1 d . . . . .
C10 C 0.6829(3) 0.47582(11) 0.10867(14) 0.0214(5) Uani 1 1 d . . . . .
H10 H 0.738582 0.480799 0.071417 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6640(3) 0.51484(11) 0.16227(14) 0.0181(5) Uani 1 1 d . . . . .
C12 C 0.5866(3) 0.37494(11) 0.07100(15) 0.0235(6) Uani 1 1 d . . . . .
C13 C 0.4667(3) 0.33705(12) 0.08618(16) 0.0291(6) Uani 1 1 d . . . . .
H13A H 0.377913 0.359126 0.078665 0.044 Uiso 1 1 calc R U . . .
H13B H 0.488951 0.323270 0.137460 0.044 Uiso 1 1 calc R U . . .
H13C H 0.455534 0.304261 0.052228 0.044 Uiso 1 1 calc R U . . .
C14 C 0.7267(4) 0.34093(13) 0.08231(17) 0.0330(7) Uani 1 1 d . . . . .
H14A H 0.715417 0.307679 0.049118 0.050 Uiso 1 1 calc R U . . .
H14B H 0.751087 0.327877 0.133861 0.050 Uiso 1 1 calc R U . . .
H14C H 0.802981 0.365567 0.071170 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5509(4) 0.39509(14) -0.00986(16) 0.0368(8) Uani 1 1 d . . . . .
H15A H 0.538051 0.361686 -0.042806 0.055 Uiso 1 1 calc R U . . .
H15B H 0.628963 0.418793 -0.020846 0.055 Uiso 1 1 calc R U . . .
H15C H 0.462943 0.417665 -0.017605 0.055 Uiso 1 1 calc R U . . .
C16 C 0.7240(3) 0.57416(11) 0.17376(15) 0.0229(5) Uani 1 1 d . . . . .
H16A H 0.787237 0.581377 0.138527 0.034 Uiso 1 1 calc R U . . .
H16B H 0.777981 0.577807 0.224494 0.034 Uiso 1 1 calc R U . . .
H16C H 0.646129 0.602106 0.165795 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1597(3) 0.47574(10) 0.27802(13) 0.0168(5) Uani 1 1 d . . . . .
C18 C 0.1324(3) 0.53232(11) 0.25545(15) 0.0206(5) Uani 1 1 d . . . . .
H18 H 0.043386 0.551582 0.248690 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2604(3) 0.55477(10) 0.24489(14) 0.0176(5) Uani 1 1 d . . . . .
C20 C 0.0577(3) 0.43230(11) 0.29829(14) 0.0185(5) Uani 1 1 d . . . . .
C21 C -0.0674(3) 0.46319(13) 0.32308(19) 0.0311(7) Uani 1 1 d . . . . .
H21A H -0.121142 0.484903 0.281330 0.047 Uiso 1 1 calc R U . . .
H21B H -0.030698 0.489492 0.363820 0.047 Uiso 1 1 calc R U . . .
H21C H -0.129992 0.434871 0.339896 0.047 Uiso 1 1 calc R U . . .
C22 C -0.0001(3) 0.39506(12) 0.23021(16) 0.0272(6) Uani 1 1 d . . . . .
H22A H -0.046507 0.419592 0.189429 0.041 Uiso 1 1 calc R U . . .
H22B H -0.069265 0.367563 0.242772 0.041 Uiso 1 1 calc R U . . .
H22C H 0.078764 0.374283 0.215020 0.041 Uiso 1 1 calc R U . . .
C23 C 0.1319(3) 0.39449(11) 0.36213(15) 0.0231(5) Uani 1 1 d . . . . .
H23A H 0.061709 0.369247 0.378288 0.035 Uiso 1 1 calc R U . . .
H23B H 0.176380 0.418763 0.403624 0.035 Uiso 1 1 calc R U . . .
H23C H 0.205069 0.371236 0.345352 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2911(3) 0.61377(11) 0.22018(17) 0.0248(6) Uani 1 1 d . . . . .
H24A H 0.340934 0.611168 0.178318 0.037 Uiso 1 1 calc R U . . .
H24B H 0.351019 0.634182 0.261221 0.037 Uiso 1 1 calc R U . . .
H24C H 0.201441 0.634628 0.204809 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6657(3) 0.31545(11) 0.28572(16) 0.0196(5) Uani 1 1 d . . . . .
H25A H 0.744(4) 0.2876(15) 0.2914(19) 0.039(10) Uiso 1 1 d . . . . .
H25B H 0.692(3) 0.3400(12) 0.3304(16) 0.019(7) Uiso 1 1 d . . . . .
H25C H 0.674(4) 0.3383(18) 0.244(2) 0.060(12) Uiso 1 1 d . . . . .
C26 C 0.5691(3) 0.20858(12) 0.37708(16) 0.0286(6) Uani 1 1 d . . . . .
H26A H 0.503773 0.176367 0.378257 0.043 Uiso 1 1 calc R U . . .
H26B H 0.566921 0.233789 0.419528 0.043 Uiso 1 1 calc R U . . .
H26C H 0.665947 0.193977 0.379554 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5107(3) 0.19963(12) 0.19862(17) 0.0272(6) Uani 1 1 d . . . . .
H27A H 0.414491 0.184594 0.181220 0.041 Uiso 1 1 calc R U . . .
H27B H 0.576127 0.167770 0.214510 0.041 Uiso 1 1 calc R U . . .
H27C H 0.541987 0.220524 0.158270 0.041 Uiso 1 1 calc R U . . .
C28 C 0.2111(3) 0.27140(10) 0.26575(15) 0.0184(5) Uani 1 1 d . . . . .
C29 C 0.1260(3) 0.26149(11) 0.19470(16) 0.0218(5) Uani 1 1 d . . . . .
C30 C -0.0064(3) 0.23537(12) 0.18745(18) 0.0276(6) Uani 1 1 d . . . . .
H30 H -0.061163 0.229118 0.139312 0.033 Uiso 1 1 calc R U . . .
C31 C -0.0604(3) 0.21821(12) 0.2489(2) 0.0321(7) Uani 1 1 d . . . . .
H31 H -0.151296 0.200536 0.243430 0.038 Uiso 1 1 calc R U . . .
C32 C 0.0214(3) 0.22749(11) 0.31843(19) 0.0293(7) Uani 1 1 d . . . . .
H32 H -0.015232 0.216452 0.360955 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1559(3) 0.25253(11) 0.32805(16) 0.0234(6) Uani 1 1 d . . . . .
C34 C 0.2398(3) 0.25817(13) 0.40558(16) 0.0292(6) Uani 1 1 d . . . . .
H34A H 0.292391 0.222591 0.419772 0.044 Uiso 1 1 calc R U . . .
H34B H 0.174670 0.265486 0.439825 0.044 Uiso 1 1 calc R U . . .
H34C H 0.306998 0.290109 0.407719 0.044 Uiso 1 1 calc R U . . .
C35 C 0.1751(3) 0.28118(12) 0.12636(16) 0.0271(6) Uani 1 1 d . . . . .
H35A H 0.102945 0.271653 0.082703 0.041 Uiso 1 1 calc R U . . .
H35B H 0.264845 0.262036 0.122860 0.041 Uiso 1 1 calc R U . . .
H35C H 0.189881 0.322760 0.128682 0.041 Uiso 1 1 calc R U . . .
C100 C 0.9233(7) 0.5086(3) -0.0324(3) 0.0293(12) Uiso 0.5 1 d . . P . .
C101 C 0.9772(4) 0.45404(17) -0.0275(2) 0.0455(9) Uiso 1 1 d D . . . .
H10E H 1.024(4) 0.4204(13) -0.012(3) 0.055 Uiso 0.5 1 d D U P A 1
H10D H 0.914(5) 0.434(2) -0.065(2) 0.018(14) Uiso 0.5 1 d D . P B 2
C102 C 0.8751(8) 0.4750(3) -0.0623(4) 0.0446(17) Uiso 0.5 1 d D . P . .
H102 H 0.813381 0.450687 -0.095236 0.054 Uiso 0.5 1 calc R U P C 1
C103 C 0.8343(10) 0.5340(4) -0.0600(5) 0.0429(19) Uiso 0.5 1 d . . P D 1
H103 H 0.753573 0.548189 -0.093410 0.052 Uiso 0.5 1 calc R U P D 1
C10A C 0.7871(9) 0.5284(4) -0.0788(5) 0.045(2) Uiso 0.5 1 d D . P E 2
H10A H 0.775608 0.569571 -0.071268 0.068 Uiso 0.5 1 calc R U P E 2
H10B H 0.788737 0.520992 -0.131126 0.068 Uiso 0.5 1 calc R U P E 2
H10C H 0.707447 0.507604 -0.064454 0.068 Uiso 0.5 1 calc R U P E 2
C104 C 0.9130(8) 0.5693(3) -0.0093(4) 0.0384(15) Uiso 0.5 1 d D . P . .
H104 H 0.887493 0.607996 -0.002145 0.046 Uiso 0.5 1 calc R U P D 1
B1 B 0.5229(3) 0.52045(12) 0.26911(15) 0.0155(5) Uani 1 1 d . . . . .
H1 H 0.545(3) 0.5644(11) 0.2666(14) 0.009(6) Uiso 1 1 d . . . . .
Dy1 Dy 0.44920(2) 0.38064(2) 0.27659(2) 0.01438(4) Uani 1 1 d . . . . .
N1 N 0.6001(2) 0.49927(9) 0.34567(11) 0.0156(4) Uani 1 1 d . . . . .
N2 N 0.5842(2) 0.44440(9) 0.37176(11) 0.0157(4) Uani 1 1 d . . . . .
N3 N 0.5789(2) 0.49081(9) 0.20465(11) 0.0161(4) Uani 1 1 d . . . . .
N4 N 0.5404(2) 0.43592(9) 0.17925(11) 0.0174(4) Uani 1 1 d . . . . .
N5 N 0.3604(2) 0.51326(8) 0.26019(11) 0.0159(4) Uani 1 1 d . . . . .
N6 N 0.2978(2) 0.46358(8) 0.27949(11) 0.0161(4) Uani 1 1 d . . . . .
N7 N 0.3427(2) 0.30023(9) 0.27298(12) 0.0170(4) Uani 1 1 d . . . . .
Ga1 Ga 0.50949(7) 0.25239(3) 0.28358(3) 0.0180(2) Uani 0.145(2) 1 d . . P . .
Al1 Al 0.50949(7) 0.25239(3) 0.28358(3) 0.0180(2) Uani 0.855(2) 1 d . . P . .


_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
C1 N2 1.351(3) . ?
C1 C2 1.390(4) . ?
C1 C4 1.513(4) . ?
C2 C3 1.372(4) . ?
C2 H2 0.9500 . ?
C3 N1 1.358(3) . ?
C3 C8 1.495(4) . ?
C4 C7 1.522(4) . ?
C4 C5 1.533(4) . ?
C4 C6 1.539(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N4 1.356(3) . ?
C9 C10 1.392(4) . ?
C9 C12 1.515(4) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 N3 1.350(3) . ?
C11 C16 1.498(4) . ?
C12 C13 1.515(4) . ?
C12 C15 1.534(4) . ?
C12 C14 1.537(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N6 1.347(3) . ?
C17 C18 1.393(3) . ?
C17 C20 1.501(3) . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 N5 1.353(3) . ?
C19 C24 1.496(3) . ?
C20 C23 1.531(4) . ?
C20 C22 1.537(4) . ?
C20 C21 1.537(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Al1 2.091(3) . ?
C25 Dy1 2.549(3) . ?
C25 H25A 0.98(4) . ?
C25 H25B 0.99(3) . ?
C25 H25C 0.94(4) . ?
C26 Al1 1.987(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Al1 1.989(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N7 1.411(3) . ?
C28 C33 1.418(4) . ?
C28 C29 1.421(4) . ?
C29 C30 1.389(4) . ?
C29 C35 1.493(4) . ?
C30 C31 1.386(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.503(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C100 C101 1.369(7) . ?
C100 C10A 1.489(10) . ?
C100 C101 1.575(7) 3_765 ?
C100 C100 1.752(13) 3_765 ?
C101 C102 1.169(8) . ?
C101 C104 1.260(8) 3_765 ?
C101 H10E 0.920(13) . ?
C101 H10D 0.942(19) . ?
C102 C103 1.433(11) . ?
C102 H10D 1.03(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.360(11) . ?
C103 H103 0.9500 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C104 H104 0.9500 . ?
B1 N5 1.540(3) . ?
B1 N1 1.541(3) . ?
B1 N3 1.551(3) . ?
B1 H1 1.05(3) . ?
Dy1 N7 2.129(2) . ?
Dy1 N6 2.423(2) . ?
Dy1 N2 2.466(2) . ?
Dy1 N4 2.492(2) . ?
Dy1 Al1 3.0451(7) . ?
Dy1 H25B 2.53(3) . ?
Dy1 H25C 2.54(4) . ?
N1 N2 1.385(3) . ?
N3 N4 1.389(3) . ?
N5 N6 1.381(3) . ?
N7 Al1 1.926(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 109.5(2) . . ?
N2 C1 C4 123.4(2) . . ?
C2 C1 C4 127.1(2) . . ?
C3 C2 C1 106.9(2) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
N1 C3 C2 107.6(2) . . ?
N1 C3 C8 124.3(2) . . ?
C2 C3 C8 128.1(2) . . ?
C1 C4 C7 110.5(2) . . ?
C1 C4 C5 108.4(2) . . ?
C7 C4 C5 108.7(2) . . ?
C1 C4 C6 110.3(2) . . ?
C7 C4 C6 110.7(2) . . ?
C5 C4 C6 108.1(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 110.1(2) . . ?
N4 C9 C12 125.3(2) . . ?
C10 C9 C12 124.6(2) . . ?
C11 C10 C9 106.1(2) . . ?
C11 C10 H10 126.9 . . ?
C9 C10 H10 126.9 . . ?
N3 C11 C10 108.2(2) . . ?
N3 C11 C16 124.0(2) . . ?
C10 C11 C16 127.8(2) . . ?
C9 C12 C13 111.5(2) . . ?
C9 C12 C15 107.9(2) . . ?
C13 C12 C15 108.6(2) . . ?
C9 C12 C14 110.0(2) . . ?
C13 C12 C14 110.2(2) . . ?
C15 C12 C14 108.5(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 109.5(2) . . ?
N6 C17 C20 122.2(2) . . ?
C18 C17 C20 128.3(2) . . ?
C19 C18 C17 106.3(2) . . ?
C19 C18 H18 126.9 . . ?
C17 C18 H18 126.9 . . ?
N5 C19 C18 108.1(2) . . ?
N5 C19 C24 123.4(2) . . ?
C18 C19 C24 128.5(2) . . ?
C17 C20 C23 110.5(2) . . ?
C17 C20 C22 109.3(2) . . ?
C23 C20 C22 109.9(2) . . ?
C17 C20 C21 109.6(2) . . ?
C23 C20 C21 108.5(2) . . ?
C22 C20 C21 109.0(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Al1 C25 Dy1 81.38(9) . . ?
Al1 C25 H25A 94(2) . . ?
Dy1 C25 H25A 174(2) . . ?
Al1 C25 H25B 119.4(17) . . ?
Dy1 C25 H25B 77.7(17) . . ?
H25A C25 H25B 103(3) . . ?
Al1 C25 H25C 123(2) . . ?
Dy1 C25 H25C 79(2) . . ?
H25A C25 H25C 106(3) . . ?
H25B C25 H25C 107(3) . . ?
Al1 C26 H26A 109.5 . . ?
Al1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Al1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Al1 C27 H27A 109.5 . . ?
Al1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 C33 122.2(2) . . ?
N7 C28 C29 120.7(2) . . ?
C33 C28 C29 117.1(2) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 C35 118.7(3) . . ?
C28 C29 C35 120.4(2) . . ?
C31 C30 C29 121.4(3) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C30 118.3(3) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
C31 C32 C33 122.1(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C28 120.2(3) . . ?
C32 C33 C34 118.2(3) . . ?
C28 C33 C34 121.6(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C101 C100 C10A 127.1(6) . . ?
C101 C100 C101 107.4(4) . 3_765 ?
C101 C100 C100 59.1(4) . 3_765 ?
C101 C100 C100 48.2(3) 3_765 3_765 ?
C102 C101 C104 179.0(7) . 3_765 ?
C102 C101 C100 46.3(5) . . ?
C104 C101 C100 134.6(5) 3_765 . ?
C102 C101 C100 118.8(6) . 3_765 ?
C104 C101 C100 62.2(4) 3_765 3_765 ?
C100 C101 C100 72.6(5) . 3_765 ?
C102 C101 H10E 146(2) . . ?
C104 C101 H10E 33(2) 3_765 . ?
C100 C101 H10E 165(3) . . ?
C100 C101 H10E 94(3) 3_765 . ?
C102 C101 H10D 57(4) . . ?
C104 C101 H10D 122(4) 3_765 . ?
C100 C101 H10D 103(4) . . ?
C100 C101 H10D 176(4) 3_765 . ?
C101 C102 C103 126.2(8) . . ?
C101 C102 H10D 50.3(14) . . ?
C101 C102 H102 116.9 . . ?
C103 C102 H102 116.9 . . ?
C104 C103 C102 118.9(8) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C100 C10A H10A 109.5 . . ?
C100 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C100 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C101 C104 C103 113.8(7) 3_765 . ?
C101 C104 H104 123.1 3_765 . ?
C103 C104 H104 123.1 . . ?
C101 C104 H10E 45.7(18) 3_765 3_765 ?
C103 C104 H10E 155(4) . 3_765 ?
H104 C104 H10E 79.2 . 3_765 ?
N5 B1 N1 111.2(2) . . ?
N5 B1 N3 110.9(2) . . ?
N1 B1 N3 112.3(2) . . ?
N5 B1 H1 108.1(14) . . ?
N1 B1 H1 106.7(14) . . ?
N3 B1 H1 107.4(14) . . ?
N7 Dy1 N6 114.82(8) . . ?
N7 Dy1 N2 137.44(7) . . ?
N6 Dy1 N2 74.80(7) . . ?
N7 Dy1 N4 131.58(7) . . ?
N6 Dy1 N4 83.91(7) . . ?
N2 Dy1 N4 89.39(7) . . ?
N7 Dy1 C25 81.61(8) . . ?
N6 Dy1 C25 163.00(8) . . ?
N2 Dy1 C25 90.18(8) . . ?
N4 Dy1 C25 88.06(8) . . ?
N7 Dy1 Al1 38.87(6) . . ?
N6 Dy1 Al1 153.22(5) . . ?
N2 Dy1 Al1 119.54(5) . . ?
N4 Dy1 Al1 116.72(5) . . ?
C25 Dy1 Al1 42.77(6) . . ?
N7 Dy1 H25B 94.6(6) . . ?
N6 Dy1 H25B 143.0(7) . . ?
N2 Dy1 H25B 68.3(7) . . ?
N4 Dy1 H25B 93.1(6) . . ?
C25 Dy1 H25B 22.5(7) . . ?
Al1 Dy1 H25B 57.5(7) . . ?
N7 Dy1 H25C 94.1(9) . . ?
N6 Dy1 H25C 148.5(10) . . ?
N2 Dy1 H25C 92.7(9) . . ?
N4 Dy1 H25C 66.9(10) . . ?
C25 Dy1 H25C 21.4(9) . . ?
Al1 Dy1 H25C 57.7(9) . . ?
H25B Dy1 H25C 35.8(11) . . ?
C3 N1 N2 109.6(2) . . ?
C3 N1 B1 127.1(2) . . ?
N2 N1 B1 123.15(19) . . ?
C1 N2 N1 106.3(2) . . ?
C1 N2 Dy1 140.68(17) . . ?
N1 N2 Dy1 112.90(14) . . ?
C11 N3 N4 109.9(2) . . ?
C11 N3 B1 126.0(2) . . ?
N4 N3 B1 124.0(2) . . ?
C9 N4 N3 105.7(2) . . ?
C9 N4 Dy1 140.52(17) . . ?
N3 N4 Dy1 110.04(14) . . ?
C19 N5 N6 109.3(2) . . ?
C19 N5 B1 127.1(2) . . ?
N6 N5 B1 122.8(2) . . ?
C17 N6 N5 106.82(19) . . ?
C17 N6 Dy1 139.10(16) . . ?
N5 N6 Dy1 112.00(14) . . ?
C28 N7 Al1 116.11(16) . . ?
C28 N7 Dy1 146.68(17) . . ?
Al1 N7 Dy1 97.20(9) . . ?
N7 Al1 C26 118.84(11) . . ?
N7 Al1 C27 113.97(11) . . ?
C26 Al1 C27 108.46(12) . . ?
N7 Al1 C25 99.73(10) . . ?
C26 Al1 C25 104.96(12) . . ?
C27 Al1 C25 109.89(12) . . ?
N7 Al1 Dy1 43.93(6) . . ?
C26 Al1 Dy1 124.26(9) . . ?
C27 Al1 Dy1 127.14(9) . . ?
C25 Al1 Dy1 55.84(8) . . ?

_refine_diff_density_max         1.957
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.114



####################################################################### 
# 
# 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_4-Dy_mo_TR123_0m
_database_code_depnum_ccdc_archive 'CCDC 2312225'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-19 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            'C46.50 H71 B Dy N9'
_chemical_formula_weight         929.43

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   41.940(3)
_cell_length_b                   11.5627(7)
_cell_length_c                   19.9969(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.8940(10)
_cell_angle_gamma                90
_cell_volume                     9452.7(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8224
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.46

_exptl_crystal_description       needle
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             3872
_exptl_transmission_factor_min   0.6574
_exptl_transmission_factor_max   0.7443
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    1.622
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75914
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.830
_diffrn_reflns_theta_max         28.720
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12234
_reflns_number_gt                9093
_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       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_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)+(0.0275P)²+15.5748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12234
_refine_ls_number_parameters     543
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38803(10) 0.2772(3) 0.56245(17) 0.0285(8) Uani 1 1 d . . . . .
C2 C 0.35620(10) 0.2939(3) 0.56652(18) 0.0308(9) Uani 1 1 d . . . . .
H2 H 0.3445 0.2500 0.5933 0.037 Uiso 1 1 calc R U . . .
C3 C 0.34413(8) 0.3872(3) 0.52422(17) 0.0245(8) Uani 1 1 d . . . . .
C4 C 0.31050(9) 0.4399(3) 0.51384(19) 0.0305(9) Uani 1 1 d . . . . .
C5 C 0.30071(9) 0.5089(4) 0.44777(19) 0.0372(10) Uani 1 1 d . . . . .
H5A H 0.3021 0.4593 0.4087 0.056 Uiso 1 1 calc R U . . .
H5B H 0.3155 0.5749 0.4494 0.056 Uiso 1 1 calc R U . . .
H5C H 0.2782 0.5369 0.4425 0.056 Uiso 1 1 calc R U . . .
C6 C 0.30995(10) 0.5198(4) 0.5749(2) 0.0405(10) Uani 1 1 d . . . . .
H6A H 0.3256 0.5830 0.5757 0.061 Uiso 1 1 calc R U . . .
H6B H 0.3160 0.4756 0.6177 0.061 Uiso 1 1 calc R U . . .
H6C H 0.2879 0.5518 0.5703 0.061 Uiso 1 1 calc R U . . .
C7 C 0.28540(10) 0.3420(4) 0.5126(2) 0.0515(12) Uani 1 1 d . . . . .
H7A H 0.2634 0.3751 0.5051 0.077 Uiso 1 1 calc R U . . .
H7B H 0.2904 0.3008 0.5565 0.077 Uiso 1 1 calc R U . . .
H7C H 0.2865 0.2881 0.4754 0.077 Uiso 1 1 calc R U . . .
C8 C 0.41144(11) 0.1862(3) 0.5956(2) 0.0395(10) Uani 1 1 d . . . . .
H8A H 0.4005 0.1340 0.6219 0.059 Uiso 1 1 calc R U . . .
H8B H 0.4302 0.2226 0.6263 0.059 Uiso 1 1 calc R U . . .
H8C H 0.4190 0.1421 0.5602 0.059 Uiso 1 1 calc R U . . .
C9 C 0.41903(7) 0.4166(3) 0.31070(15) 0.0175(6) Uani 1 1 d . . . . .
C10 C 0.42319(8) 0.2967(3) 0.31300(17) 0.0226(7) Uani 1 1 d . . . . .
H10 H 0.4244 0.2471 0.2758 0.027 Uiso 1 1 calc R U . . .
C11 C 0.42523(8) 0.2651(3) 0.38043(17) 0.0202(7) Uani 1 1 d . . . . .
C12 C 0.41647(8) 0.4947(3) 0.24888(17) 0.0211(7) Uani 1 1 d . . . . .
C13 C 0.44930(9) 0.4950(3) 0.2272(2) 0.0331(9) Uani 1 1 d . . . . .
H13A H 0.4549 0.4158 0.2166 0.050 Uiso 1 1 calc R U . . .
H13B H 0.4664 0.5256 0.2647 0.050 Uiso 1 1 calc R U . . .
H13C H 0.4476 0.5437 0.1865 0.050 Uiso 1 1 calc R U . . .
C14 C 0.38991(10) 0.4489(3) 0.18890(19) 0.0339(9) Uani 1 1 d . . . . .
H14A H 0.3882 0.5000 0.1492 0.051 Uiso 1 1 calc R U . . .
H14B H 0.3689 0.4468 0.2025 0.051 Uiso 1 1 calc R U . . .
H14C H 0.3957 0.3707 0.1769 0.051 Uiso 1 1 calc R U . . .
C15 C 0.40800(9) 0.6181(3) 0.26544(18) 0.0265(8) Uani 1 1 d . . . . .
H15A H 0.4077 0.6678 0.2256 0.040 Uiso 1 1 calc R U . . .
H15B H 0.4244 0.6466 0.3048 0.040 Uiso 1 1 calc R U . . .
H15C H 0.3864 0.6192 0.2766 0.040 Uiso 1 1 calc R U . . .
C16 C 0.42867(9) 0.1473(3) 0.41172(18) 0.0261(8) Uani 1 1 d . . . . .
H16A H 0.4331 0.0911 0.3782 0.039 Uiso 1 1 calc R U . . .
H16B H 0.4084 0.1263 0.4253 0.039 Uiso 1 1 calc R U . . .
H16C H 0.4468 0.1470 0.4522 0.039 Uiso 1 1 calc R U . . .
C17 C 0.45458(8) 0.6716(3) 0.53224(16) 0.0191(7) Uani 1 1 d . . . . .
C18 C 0.48243(8) 0.6147(3) 0.56950(17) 0.0218(7) Uani 1 1 d . . . . .
H18 H 0.5019 0.6497 0.5950 0.026 Uiso 1 1 calc R U . . .
C19 C 0.47602(8) 0.4981(3) 0.56178(16) 0.0208(7) Uani 1 1 d . . . . .
C20 C 0.44883(8) 0.7997(3) 0.52106(19) 0.0270(8) Uani 1 1 d . . . . .
C21 C 0.42253(9) 0.8389(3) 0.5578(2) 0.0335(9) Uani 1 1 d . . . . .
H21A H 0.4185 0.9219 0.5502 0.050 Uiso 1 1 calc R U . . .
H21B H 0.4299 0.8240 0.6071 0.050 Uiso 1 1 calc R U . . .
H21C H 0.4023 0.7961 0.5398 0.050 Uiso 1 1 calc R U . . .
C22 C 0.43746(9) 0.8265(3) 0.44390(19) 0.0295(8) Uani 1 1 d . . . . .
H22A H 0.4537 0.7976 0.4196 0.044 Uiso 1 1 calc R U . . .
H22B H 0.4350 0.9103 0.4373 0.044 Uiso 1 1 calc R U . . .
H22C H 0.4164 0.7887 0.4257 0.044 Uiso 1 1 calc R U . . .
C23 C 0.48056(9) 0.8661(3) 0.5489(2) 0.0393(10) Uani 1 1 d . . . . .
H23A H 0.4973 0.8416 0.5246 0.059 Uiso 1 1 calc R U . . .
H23B H 0.4882 0.8502 0.5980 0.059 Uiso 1 1 calc R U . . .
H23C H 0.4766 0.9492 0.5420 0.059 Uiso 1 1 calc R U . . .
C24 C 0.49777(8) 0.3996(3) 0.59125(17) 0.0257(8) Uani 1 1 d . . . . .
H24A H 0.4978 0.3417 0.5555 0.039 Uiso 1 1 calc R U . . .
H24B H 0.4897 0.3643 0.6288 0.039 Uiso 1 1 calc R U . . .
H24C H 0.5201 0.4282 0.6087 0.039 Uiso 1 1 calc R U . . .
C25 C 0.34992(8) 0.8534(3) 0.41806(17) 0.0208(7) Uani 1 1 d . . . . .
C26 C 0.34001(8) 0.9085(3) 0.47496(17) 0.0240(7) Uani 1 1 d . . . . .
C27 C 0.33483(9) 1.0264(3) 0.47435(19) 0.0289(8) Uani 1 1 d . . . . .
H27 H 0.3288 1.0607 0.5129 0.035 Uiso 1 1 calc R U . . .
C28 C 0.33801(9) 1.0971(3) 0.42054(19) 0.0309(8) Uani 1 1 d . . . . .
H28 H 0.3347 1.1782 0.4221 0.037 Uiso 1 1 calc R U . . .
C29 C 0.34625(9) 1.0449(3) 0.36406(19) 0.0289(8) Uani 1 1 d . . . . .
H29 H 0.3481 1.0915 0.3260 0.035 Uiso 1 1 calc R U . . .
C30 C 0.35191(8) 0.9271(3) 0.36151(16) 0.0222(7) Uani 1 1 d . . . . .
C31 C 0.33291(9) 0.8363(3) 0.53272(18) 0.0291(8) Uani 1 1 d . . . . .
H31 H 0.3437 0.7594 0.5313 0.035 Uiso 1 1 calc R U . . .
C32 C 0.34567(11) 0.8872(4) 0.6045(2) 0.0456(11) Uani 1 1 d . . . . .
H32A H 0.3688 0.9081 0.6102 0.068 Uiso 1 1 calc R U . . .
H32B H 0.3434 0.8297 0.6391 0.068 Uiso 1 1 calc R U . . .
H32C H 0.3330 0.9563 0.6100 0.068 Uiso 1 1 calc R U . . .
C33 C 0.29595(10) 0.8153(4) 0.5218(2) 0.0447(11) Uani 1 1 d . . . . .
H33A H 0.2847 0.8893 0.5231 0.067 Uiso 1 1 calc R U . . .
H33B H 0.2917 0.7648 0.5582 0.067 Uiso 1 1 calc R U . . .
H33C H 0.2878 0.7783 0.4771 0.067 Uiso 1 1 calc R U . . .
C34 C 0.35848(9) 0.8753(3) 0.29607(18) 0.0286(8) Uani 1 1 d . . . . .
H34 H 0.3645 0.7924 0.3058 0.034 Uiso 1 1 calc R U . . .
C35 C 0.32729(10) 0.8775(4) 0.23842(19) 0.0400(10) Uani 1 1 d . . . . .
H35A H 0.3312 0.8354 0.1985 0.060 Uiso 1 1 calc R U . . .
H35B H 0.3214 0.9577 0.2255 0.060 Uiso 1 1 calc R U . . .
H35C H 0.3094 0.8406 0.2545 0.060 Uiso 1 1 calc R U . . .
C36 C 0.38668(10) 0.9326(3) 0.2723(2) 0.0376(10) Uani 1 1 d . . . . .
H36A H 0.3901 0.8938 0.2309 0.056 Uiso 1 1 calc R U . . .
H36B H 0.4066 0.9267 0.3086 0.056 Uiso 1 1 calc R U . . .
H36C H 0.3815 1.0143 0.2622 0.056 Uiso 1 1 calc R U . . .
C37 C 0.33672(9) 0.3809(3) 0.31175(18) 0.0266(8) Uani 1 1 d . . . . .
H37 H 0.3530 0.3299 0.3361 0.032 Uiso 1 1 calc R U . . .
C38 C 0.31013(9) 0.3332(3) 0.26746(19) 0.0309(8) Uani 1 1 d . . . . .
H38 H 0.3082 0.2517 0.2623 0.037 Uiso 1 1 calc R U . . .
C39 C 0.28570(8) 0.4063(4) 0.22985(18) 0.0329(9) Uani 1 1 d . . . . .
C40 C 0.29093(9) 0.5254(4) 0.23997(18) 0.0316(9) Uani 1 1 d . . . . .
H40 H 0.2757 0.5792 0.2150 0.038 Uiso 1 1 calc R U . . .
C41 C 0.31782(9) 0.5638(3) 0.28549(18) 0.0273(8) Uani 1 1 d . . . . .
H41 H 0.3204 0.6450 0.2915 0.033 Uiso 1 1 calc R U . . .
C42 C 0.23350(10) 0.4471(5) 0.1518(2) 0.0652(16) Uani 1 1 d . . . . .
H42A H 0.2426 0.4955 0.1203 0.098 Uiso 1 1 calc R U . . .
H42B H 0.2266 0.4964 0.1859 0.098 Uiso 1 1 calc R U . . .
H42C H 0.2146 0.4040 0.1259 0.098 Uiso 1 1 calc R U . . .
C43 C 0.25248(13) 0.2439(5) 0.1804(2) 0.0710(17) Uani 1 1 d . . . . .
H43A H 0.2307 0.2303 0.1511 0.106 Uiso 1 1 calc R U . . .
H43B H 0.2535 0.2107 0.2259 0.106 Uiso 1 1 calc R U . . .
H43C H 0.2691 0.2073 0.1598 0.106 Uiso 1 1 calc R U . . .
C44 C 0.5000 1.0688(6) 0.2500 0.0667(18) Uani 1 2 d DS TU P . .
C45 C 0.52337(17) 0.9978(5) 0.2360(3) 0.0879(17) Uani 1 1 d D U . . .
H45A H 0.5427 1.0339 0.2288 0.105 Uiso 1 1 calc R U . . .
C46 C 0.5222(2) 0.8744(5) 0.2309(4) 0.110(2) Uani 1 1 d D U . . .
H46 H 0.5385 0.8362 0.2127 0.132 Uiso 1 1 calc R U . . .
C47 C 0.5000 0.8120(8) 0.2500 0.090(2) Uani 1 2 d DS TU P . .
H47 H 0.5000 0.7298 0.2500 0.108 Uiso 1 2 calc R U P . .
C48 C 0.5000 1.1955(6) 0.2500 0.0559(17) Uani 1 2 d S TU P . .
H48A H 0.4785 1.2238 0.2257 0.084 Uiso 0.5 1 calc R U P . .
H48B H 0.5168 1.2238 0.2269 0.084 Uiso 0.5 1 calc R U P . .
H48C H 0.5047 1.2238 0.2974 0.084 Uiso 0.5 1 calc R U P . .
N1 N 0.39516(7) 0.3594(2) 0.51921(14) 0.0219(6) Uani 1 1 d . . . . .
N2 N 0.36808(7) 0.4285(2) 0.49523(14) 0.0220(6) Uani 1 1 d . . . . .
N3 N 0.42263(6) 0.3625(2) 0.41664(14) 0.0189(6) Uani 1 1 d . . . . .
N4 N 0.41841(7) 0.4573(2) 0.37290(13) 0.0184(6) Uani 1 1 d . . . . .
N5 N 0.44575(7) 0.4854(2) 0.52235(13) 0.0194(6) Uani 1 1 d . . . . .
N6 N 0.43206(6) 0.5927(2) 0.50334(13) 0.0190(6) Uani 1 1 d . . . . .
N7 N 0.35748(6) 0.7381(2) 0.41912(13) 0.0207(6) Uani 1 1 d . . . . .
N8 N 0.34111(7) 0.4952(2) 0.32283(14) 0.0214(6) Uani 1 1 d . . . . .
N9 N 0.25853(8) 0.3657(4) 0.18674(17) 0.0468(10) Uani 1 1 d . . . . .
B1 B 0.42791(9) 0.3722(3) 0.4961(2) 0.0206(8) Uani 1 1 d . . . . .
H1 H 0.4432(7) 0.300(3) 0.5200(15) 0.011(8) Uiso 1 1 d . . . . .
Dy1 Dy 0.37955(2) 0.58296(2) 0.41997(2) 0.01759(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.363(4) . ?
C1 C2 1.369(5) . ?
C1 C8 1.490(5) . ?
C2 C3 1.395(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.353(4) . ?
C3 C4 1.507(5) . ?
C4 C5 1.519(5) . ?
C4 C6 1.535(5) . ?
C4 C7 1.541(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N4 1.335(4) . ?
C9 C10 1.397(4) . ?
C9 C12 1.515(4) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 N3 1.356(4) . ?
C11 C16 1.492(4) . ?
C12 C15 1.524(5) . ?
C12 C13 1.533(5) . ?
C12 C14 1.537(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N6 1.347(4) . ?
C17 C18 1.401(4) . ?
C17 C20 1.509(5) . ?
C18 C19 1.377(5) . ?
C18 H18 0.9500 . ?
C19 N5 1.345(4) . ?
C19 C24 1.496(4) . ?
C20 C21 1.524(5) . ?
C20 C23 1.530(5) . ?
C20 C22 1.541(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N7 1.369(4) . ?
C25 C30 1.433(5) . ?
C25 C26 1.443(5) . ?
C26 C27 1.380(5) . ?
C26 C31 1.507(5) . ?
C27 C28 1.381(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(5) . ?
C29 H29 0.9500 . ?
C30 C34 1.519(5) . ?
C31 C32 1.532(5) . ?
C31 C33 1.536(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.521(5) . ?
C34 C35 1.539(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N8 1.346(4) . ?
C37 C38 1.375(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.409(5) . ?
C38 H38 0.9500 . ?
C39 N9 1.350(4) . ?
C39 C40 1.403(5) . ?
C40 C41 1.356(5) . ?
C40 H40 0.9500 . ?
C41 N8 1.347(4) . ?
C41 H41 0.9500 . ?
C42 N9 1.466(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N9 1.432(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.355(6) . ?
C44 C45 1.355(6) 2_655 ?
C44 C48 1.466(9) . ?
C45 C46 1.430(7) . ?
C45 H45A 0.9500 . ?
C46 C47 1.301(7) . ?
C46 H46 0.9500 . ?
C47 C46 1.301(7) 2_655 ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N1 N2 1.384(4) . ?
N1 B1 1.551(5) . ?
N2 Dy1 2.452(3) . ?
N3 N4 1.389(4) . ?
N3 B1 1.559(5) . ?
N4 Dy1 2.517(3) . ?
N5 N6 1.385(3) . ?
N5 B1 1.540(5) . ?
N6 Dy1 2.450(3) . ?
N7 Dy1 2.017(3) . ?
N8 Dy1 2.450(3) . ?
B1 H1 1.10(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 107.1(3) . . ?
N1 C1 C8 123.9(3) . . ?
C2 C1 C8 128.9(3) . . ?
C1 C2 C3 107.5(3) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
N2 C3 C2 109.2(3) . . ?
N2 C3 C4 124.0(3) . . ?
C2 C3 C4 126.7(3) . . ?
C3 C4 C5 113.2(3) . . ?
C3 C4 C6 108.2(3) . . ?
C5 C4 C6 109.1(3) . . ?
C3 C4 C7 108.7(3) . . ?
C5 C4 C7 108.7(3) . . ?
C6 C4 C7 108.9(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 110.3(3) . . ?
N4 C9 C12 122.5(3) . . ?
C10 C9 C12 127.2(3) . . ?
C11 C10 C9 106.0(3) . . ?
C11 C10 H10 127.0 . . ?
C9 C10 H10 127.0 . . ?
N3 C11 C10 107.8(3) . . ?
N3 C11 C16 123.1(3) . . ?
C10 C11 C16 129.1(3) . . ?
C9 C12 C15 111.0(3) . . ?
C9 C12 C13 109.1(3) . . ?
C15 C12 C13 109.1(3) . . ?
C9 C12 C14 109.8(3) . . ?
C15 C12 C14 109.2(3) . . ?
C13 C12 C14 108.7(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 109.4(3) . . ?
N6 C17 C20 121.8(3) . . ?
C18 C17 C20 128.8(3) . . ?
C19 C18 C17 106.3(3) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
N5 C19 C18 108.0(3) . . ?
N5 C19 C24 124.1(3) . . ?
C18 C19 C24 127.9(3) . . ?
C17 C20 C21 109.2(3) . . ?
C17 C20 C23 110.0(3) . . ?
C21 C20 C23 109.8(3) . . ?
C17 C20 C22 110.5(3) . . ?
C21 C20 C22 109.1(3) . . ?
C23 C20 C22 108.2(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C30 122.5(3) . . ?
N7 C25 C26 121.6(3) . . ?
C30 C25 C26 116.0(3) . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 C31 119.7(3) . . ?
C25 C26 C31 120.0(3) . . ?
C26 C27 C28 123.3(3) . . ?
C26 C27 H27 118.3 . . ?
C28 C27 H27 118.3 . . ?
C27 C28 C29 117.4(3) . . ?
C27 C28 H28 121.3 . . ?
C29 C28 H28 121.3 . . ?
C30 C29 C28 122.1(3) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C25 121.0(3) . . ?
C29 C30 C34 119.0(3) . . ?
C25 C30 C34 120.0(3) . . ?
C26 C31 C32 114.7(3) . . ?
C26 C31 C33 110.1(3) . . ?
C32 C31 C33 108.9(3) . . ?
C26 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 113.6(3) . . ?
C30 C34 C35 110.6(3) . . ?
C36 C34 C35 110.4(3) . . ?
C30 C34 H34 107.3 . . ?
C36 C34 H34 107.3 . . ?
C35 C34 H34 107.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 C38 124.1(3) . . ?
N8 C37 H37 117.9 . . ?
C38 C37 H37 117.9 . . ?
C37 C38 C39 119.5(4) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
N9 C39 C40 121.1(4) . . ?
N9 C39 C38 122.8(4) . . ?
C40 C39 C38 116.1(3) . . ?
C41 C40 C39 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
N8 C41 C40 124.8(4) . . ?
N8 C41 H41 117.6 . . ?
C40 C41 H41 117.6 . . ?
N9 C42 H42A 109.5 . . ?
N9 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N9 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N9 C43 H43A 109.5 . . ?
N9 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N9 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C45 105.4(8) . 2_655 ?
C45 C44 C48 127.3(4) . . ?
C45 C44 C48 127.3(4) 2_655 . ?
C44 C45 C46 127.2(7) . . ?
C44 C45 H45A 116.4 . . ?
C46 C45 H45A 116.4 . . ?
C47 C46 C45 123.2(8) . . ?
C47 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
C46 C47 C46 112.6(10) . 2_655 ?
C46 C47 H47 123.7 . . ?
C46 C47 H47 123.7 2_655 . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C1 N1 N2 110.1(3) . . ?
C1 N1 B1 126.2(3) . . ?
N2 N1 B1 123.7(3) . . ?
C3 N2 N1 106.2(3) . . ?
C3 N2 Dy1 141.8(2) . . ?
N1 N2 Dy1 112.01(19) . . ?
C11 N3 N4 109.5(3) . . ?
C11 N3 B1 126.5(3) . . ?
N4 N3 B1 123.6(3) . . ?
C9 N4 N3 106.4(3) . . ?
C9 N4 Dy1 134.5(2) . . ?
N3 N4 Dy1 102.85(18) . . ?
C19 N5 N6 110.0(3) . . ?
C19 N5 B1 128.0(3) . . ?
N6 N5 B1 121.9(3) . . ?
C17 N6 N5 106.3(2) . . ?
C17 N6 Dy1 139.5(2) . . ?
N5 N6 Dy1 113.58(18) . . ?
C25 N7 Dy1 166.0(2) . . ?
C37 N8 C41 115.5(3) . . ?
C37 N8 Dy1 125.4(2) . . ?
C41 N8 Dy1 117.6(2) . . ?
C39 N9 C43 120.4(4) . . ?
C39 N9 C42 119.6(4) . . ?
C43 N9 C42 119.7(4) . . ?
N5 B1 N1 112.0(3) . . ?
N5 B1 N3 110.9(3) . . ?
N1 B1 N3 111.3(3) . . ?
N5 B1 H1 107.9(16) . . ?
N1 B1 H1 105.6(16) . . ?
N3 B1 H1 108.9(16) . . ?
N7 Dy1 N6 107.81(10) . . ?
N7 Dy1 N8 98.18(10) . . ?
N6 Dy1 N8 152.99(9) . . ?
N7 Dy1 N2 120.04(10) . . ?
N6 Dy1 N2 83.43(9) . . ?
N8 Dy1 N2 90.02(9) . . ?
N7 Dy1 N4 147.59(10) . . ?
N6 Dy1 N4 73.88(9) . . ?
N8 Dy1 N4 80.27(9) . . ?
N2 Dy1 N4 92.37(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
N1 C1 C2 C3 0.6(4) . . . . ?
C8 C1 C2 C3 -177.5(4) . . . . ?
C1 C2 C3 N2 -0.8(4) . . . . ?
C1 C2 C3 C4 -178.0(3) . . . . ?
N2 C3 C4 C5 23.9(5) . . . . ?
C2 C3 C4 C5 -159.2(3) . . . . ?
N2 C3 C4 C6 -97.1(4) . . . . ?
C2 C3 C4 C6 79.7(4) . . . . ?
N2 C3 C4 C7 144.8(3) . . . . ?
C2 C3 C4 C7 -38.4(5) . . . . ?
N4 C9 C10 C11 -0.2(4) . . . . ?
C12 C9 C10 C11 178.1(3) . . . . ?
C9 C10 C11 N3 -0.4(4) . . . . ?
C9 C10 C11 C16 177.9(3) . . . . ?
N4 C9 C12 C15 -8.7(4) . . . . ?
C10 C9 C12 C15 173.2(3) . . . . ?
N4 C9 C12 C13 111.5(3) . . . . ?
C10 C9 C12 C13 -66.6(4) . . . . ?
N4 C9 C12 C14 -129.5(3) . . . . ?
C10 C9 C12 C14 52.4(4) . . . . ?
N6 C17 C18 C19 0.3(4) . . . . ?
C20 C17 C18 C19 -177.6(3) . . . . ?
C17 C18 C19 N5 -0.5(4) . . . . ?
C17 C18 C19 C24 -180.0(3) . . . . ?
N6 C17 C20 C21 69.7(4) . . . . ?
C18 C17 C20 C21 -112.7(4) . . . . ?
N6 C17 C20 C23 -169.8(3) . . . . ?
C18 C17 C20 C23 7.9(5) . . . . ?
N6 C17 C20 C22 -50.3(4) . . . . ?
C18 C17 C20 C22 127.3(4) . . . . ?
N7 C25 C26 C27 175.3(3) . . . . ?
C30 C25 C26 C27 -3.5(5) . . . . ?
N7 C25 C26 C31 -9.1(5) . . . . ?
C30 C25 C26 C31 172.0(3) . . . . ?
C25 C26 C27 C28 1.3(5) . . . . ?
C31 C26 C27 C28 -174.2(3) . . . . ?
C26 C27 C28 C29 1.3(6) . . . . ?
C27 C28 C29 C30 -1.5(6) . . . . ?
C28 C29 C30 C25 -0.9(5) . . . . ?
C28 C29 C30 C34 175.8(3) . . . . ?
N7 C25 C30 C29 -175.5(3) . . . . ?
C26 C25 C30 C29 3.3(5) . . . . ?
N7 C25 C30 C34 7.8(5) . . . . ?
C26 C25 C30 C34 -173.3(3) . . . . ?
C27 C26 C31 C32 -45.1(5) . . . . ?
C25 C26 C31 C32 139.3(3) . . . . ?
C27 C26 C31 C33 78.2(4) . . . . ?
C25 C26 C31 C33 -97.4(4) . . . . ?
C29 C30 C34 C36 55.0(4) . . . . ?
C25 C30 C34 C36 -128.2(3) . . . . ?
C29 C30 C34 C35 -69.8(4) . . . . ?
C25 C30 C34 C35 106.9(4) . . . . ?
N8 C37 C38 C39 0.9(6) . . . . ?
C37 C38 C39 N9 -178.3(3) . . . . ?
C37 C38 C39 C40 1.2(5) . . . . ?
N9 C39 C40 C41 177.5(3) . . . . ?
C38 C39 C40 C41 -2.0(5) . . . . ?
C39 C40 C41 N8 0.9(6) . . . . ?
C45 C44 C45 C46 5.2(5) 2_655 . . . ?
C48 C44 C45 C46 -174.8(5) . . . . ?
C44 C45 C46 C47 -11.3(12) . . . . ?
C45 C46 C47 C46 4.9(5) . . . 2_655 ?
C2 C1 N1 N2 -0.3(4) . . . . ?
C8 C1 N1 N2 177.9(3) . . . . ?
C2 C1 N1 B1 -177.3(3) . . . . ?
C8 C1 N1 B1 1.0(5) . . . . ?
C2 C3 N2 N1 0.6(4) . . . . ?
C4 C3 N2 N1 177.9(3) . . . . ?
C2 C3 N2 Dy1 -176.8(3) . . . . ?
C4 C3 N2 Dy1 0.5(6) . . . . ?
C1 N1 N2 C3 -0.2(3) . . . . ?
B1 N1 N2 C3 176.9(3) . . . . ?
C1 N1 N2 Dy1 178.1(2) . . . . ?
B1 N1 N2 Dy1 -4.8(4) . . . . ?
C10 C11 N3 N4 0.9(4) . . . . ?
C16 C11 N3 N4 -177.5(3) . . . . ?
C10 C11 N3 B1 -171.8(3) . . . . ?
C16 C11 N3 B1 9.8(5) . . . . ?
C10 C9 N4 N3 0.7(3) . . . . ?
C12 C9 N4 N3 -177.6(3) . . . . ?
C10 C9 N4 Dy1 -127.1(3) . . . . ?
C12 C9 N4 Dy1 54.5(4) . . . . ?
C11 N3 N4 C9 -1.0(3) . . . . ?
B1 N3 N4 C9 171.9(3) . . . . ?
C11 N3 N4 Dy1 143.7(2) . . . . ?
B1 N3 N4 Dy1 -43.4(3) . . . . ?
C18 C19 N5 N6 0.4(4) . . . . ?
C24 C19 N5 N6 180.0(3) . . . . ?
C18 C19 N5 B1 176.9(3) . . . . ?
C24 C19 N5 B1 -3.6(5) . . . . ?
C18 C17 N6 N5 -0.1(3) . . . . ?
C20 C17 N6 N5 178.0(3) . . . . ?
C18 C17 N6 Dy1 -170.5(2) . . . . ?
C20 C17 N6 Dy1 7.6(5) . . . . ?
C19 N5 N6 C17 -0.2(3) . . . . ?
B1 N5 N6 C17 -176.9(3) . . . . ?
C19 N5 N6 Dy1 173.0(2) . . . . ?
B1 N5 N6 Dy1 -3.7(3) . . . . ?
C30 C25 N7 Dy1 63.0(10) . . . . ?
C26 C25 N7 Dy1 -115.8(9) . . . . ?
C38 C37 N8 C41 -2.0(5) . . . . ?
C38 C37 N8 Dy1 163.5(3) . . . . ?
C40 C41 N8 C37 1.1(5) . . . . ?
C40 C41 N8 Dy1 -165.6(3) . . . . ?
C40 C39 N9 C43 -175.8(4) . . . . ?
C38 C39 N9 C43 3.6(6) . . . . ?
C40 C39 N9 C42 -2.3(6) . . . . ?
C38 C39 N9 C42 177.2(4) . . . . ?
C19 N5 B1 N1 122.1(3) . . . . ?
N6 N5 B1 N1 -61.9(4) . . . . ?
C19 N5 B1 N3 -112.9(3) . . . . ?
N6 N5 B1 N3 63.1(4) . . . . ?
C1 N1 B1 N5 -114.8(3) . . . . ?
N2 N1 B1 N5 68.6(4) . . . . ?
C1 N1 B1 N3 120.4(3) . . . . ?
N2 N1 B1 N3 -56.2(4) . . . . ?
C11 N3 B1 N5 141.1(3) . . . . ?
N4 N3 B1 N5 -30.6(4) . . . . ?
C11 N3 B1 N1 -93.5(4) . . . . ?
N4 N3 B1 N1 94.8(3) . . . . ?

_refine_diff_density_max         1.744
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.113



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

data_mo_TR90c_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2312215'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H68 Al B Ho N7'
_chemical_formula_weight         885.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   21.5531(9)
_cell_length_b                   11.2886(5)
_cell_length_c                   19.1515(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.0490(10)
_cell_angle_gamma                90
_cell_volume                     4430.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9423
_cell_measurement_theta_min      2.486
_cell_measurement_theta_max      29.86

_exptl_crystal_description       column
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   0.4086
_exptl_transmission_factor_max   0.4878
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.843
_shelx_estimated_absorpt_T_min   0.633
_shelx_estimated_absorpt_T_max   0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35460
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.988
_diffrn_reflns_theta_max         28.770
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             11130
_reflns_number_gt                10539
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_max     0.932
_reflns_Friedel_fraction_full    0.959

_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       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0084P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4778 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11130
_refine_ls_number_parameters     608
_refine_ls_number_restraints     365
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0438
_refine_ls_wR_factor_gt          0.0429
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.003
_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
C1 C 0.56915(19) 0.3351(3) 0.4563(2) 0.0245(7) Uani 1 1 d . . . . .
C2 C 0.6231(2) 0.2638(4) 0.4612(3) 0.0302(10) Uani 1 1 d . . . . .
H2 H 0.622911 0.180603 0.453803 0.036 Uiso 1 1 calc R U . . .
C3 C 0.67692(18) 0.3376(3) 0.4789(2) 0.0224(7) Uani 1 1 d . . . . .
C4 C 0.49879(18) 0.2991(3) 0.4384(2) 0.0310(8) Uani 1 1 d . . . . .
C5 C 0.4801(3) 0.2966(5) 0.5090(3) 0.0499(15) Uani 1 1 d . . . . .
H5A H 0.433086 0.282410 0.496983 0.075 Uiso 1 1 calc R U . . .
H5B H 0.491074 0.372809 0.534328 0.075 Uiso 1 1 calc R U . . .
H5C H 0.504065 0.233062 0.540920 0.075 Uiso 1 1 calc R U . . .
C6 C 0.45519(19) 0.3849(3) 0.3842(2) 0.0341(9) Uani 1 1 d . . . . .
H6A H 0.409791 0.358142 0.371439 0.051 Uiso 1 1 calc R U . . .
H6B H 0.468515 0.388204 0.339760 0.051 Uiso 1 1 calc R U . . .
H6C H 0.459074 0.463898 0.406395 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4897(2) 0.1747(4) 0.4043(3) 0.0561(14) Uani 1 1 d . . . . .
H7A H 0.443758 0.151457 0.391988 0.084 Uiso 1 1 calc R U . . .
H7B H 0.516812 0.118070 0.439477 0.084 Uiso 1 1 calc R U . . .
H7C H 0.502732 0.175223 0.359596 0.084 Uiso 1 1 calc R U . . .
C8 C 0.74663(18) 0.3058(3) 0.4934(2) 0.0305(8) Uani 1 1 d . . . . .
H8A H 0.750445 0.220173 0.487382 0.046 Uiso 1 1 calc R U . . .
H8B H 0.771454 0.328538 0.543669 0.046 Uiso 1 1 calc R U . . .
H8C H 0.763998 0.347737 0.458662 0.046 Uiso 1 1 calc R U . . .
C9 C 0.69769(17) 0.6888(3) 0.37836(18) 0.0216(7) Uani 1 1 d . . . . .
C10 C 0.65273(17) 0.7487(3) 0.32225(18) 0.0234(7) Uani 1 1 d . . . . .
H10 H 0.660669 0.787361 0.281781 0.028 Uiso 1 1 calc R U . . .
C11 C 0.59341(16) 0.7412(3) 0.33681(17) 0.0190(6) Uani 1 1 d . . . . .
C12 C 0.5284(2) 0.7904(4) 0.2901(3) 0.0250(10) Uani 1 1 d . . . . .
C13 C 0.5222(2) 0.7718(4) 0.2087(2) 0.0415(10) Uani 1 1 d . . . . .
H13A H 0.479123 0.798514 0.178002 0.062 Uiso 1 1 calc R U . . .
H13B H 0.527532 0.687561 0.199608 0.062 Uiso 1 1 calc R U . . .
H13C H 0.556108 0.817607 0.196467 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5263(2) 0.9235(4) 0.3029(3) 0.0461(11) Uani 1 1 d . . . . .
H14A H 0.483965 0.955067 0.273375 0.069 Uiso 1 1 calc R U . . .
H14B H 0.561187 0.962406 0.288624 0.069 Uiso 1 1 calc R U . . .
H14C H 0.532480 0.938596 0.355048 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4723(2) 0.7274(4) 0.3056(3) 0.0435(11) Uani 1 1 d . . . . .
H15A H 0.431012 0.755812 0.271674 0.065 Uiso 1 1 calc R U . . .
H15B H 0.473366 0.743483 0.356270 0.065 Uiso 1 1 calc R U . . .
H15C H 0.476224 0.641913 0.299052 0.065 Uiso 1 1 calc R U . . .
C16 C 0.76873(18) 0.6735(4) 0.3888(2) 0.0314(9) Uani 1 1 d . . . . .
H16A H 0.779553 0.710350 0.347689 0.047 Uiso 1 1 calc R U . . .
H16B H 0.779201 0.588812 0.390582 0.047 Uiso 1 1 calc R U . . .
H16C H 0.794103 0.711162 0.434860 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7567(2) 0.6660(4) 0.6152(2) 0.0262(9) Uani 1 1 d . . . . .
C18 C 0.74283(18) 0.6941(3) 0.6781(2) 0.0306(8) Uani 1 1 d . . . . .
H18 H 0.772570 0.724172 0.722203 0.037 Uiso 1 1 calc R U . . .
C19 C 0.67669(19) 0.6704(3) 0.6654(2) 0.0287(8) Uani 1 1 d . . . . .
C20 C 0.6393(2) 0.6755(5) 0.7209(2) 0.0406(11) Uani 1 1 d . . . . .
C24 C 0.82071(19) 0.6716(4) 0.6008(2) 0.0355(9) Uani 1 1 d . . . . .
H24A H 0.854018 0.702070 0.644478 0.053 Uiso 1 1 calc R U . . .
H24B H 0.817179 0.724361 0.559134 0.053 Uiso 1 1 calc R U . . .
H24C H 0.833076 0.592082 0.589454 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3905(2) 0.5888(4) 0.4891(3) 0.0213(10) Uani 1 1 d . . . . .
C26 C 0.33942(16) 0.5765(3) 0.42264(19) 0.0232(7) Uani 1 1 d . . . . .
C27 C 0.28035(17) 0.5236(3) 0.4220(2) 0.0251(7) Uani 1 1 d . . . . .
H27 H 0.246906 0.515097 0.376385 0.030 Uiso 1 1 calc R U . . .
C28 C 0.26875(17) 0.4835(3) 0.4849(2) 0.0258(8) Uani 1 1 d . . . . .
C29 C 0.31946(18) 0.4932(3) 0.5495(2) 0.0275(8) Uani 1 1 d . . . . .
H29 H 0.313037 0.464245 0.593341 0.033 Uiso 1 1 calc R U . . .
C30 C 0.37946(17) 0.5431(3) 0.5539(2) 0.0256(7) Uani 1 1 d . . . . .
C31 C 0.3456(2) 0.6213(4) 0.3514(3) 0.0297(10) Uani 1 1 d . . . . .
H31A H 0.304692 0.607234 0.312032 0.045 Uiso 1 1 calc R U . . .
H31B H 0.381257 0.579436 0.340251 0.045 Uiso 1 1 calc R U . . .
H31C H 0.354992 0.706373 0.355475 0.045 Uiso 1 1 calc R U . . .
C32 C 0.20260(18) 0.4379(3) 0.4846(2) 0.0336(9) Uani 1 1 d . . . . .
H32A H 0.208017 0.362557 0.511319 0.050 Uiso 1 1 calc R U . . .
H32B H 0.174969 0.425667 0.433854 0.050 Uiso 1 1 calc R U . . .
H32C H 0.181996 0.495794 0.508535 0.050 Uiso 1 1 calc R U . . .
C33 C 0.43099(19) 0.5477(4) 0.6267(2) 0.0388(10) Uani 1 1 d . . . . .
H33A H 0.416843 0.501948 0.662553 0.058 Uiso 1 1 calc R U . . .
H33B H 0.438474 0.630218 0.643070 0.058 Uiso 1 1 calc R U . . .
H33C H 0.471545 0.513979 0.622414 0.058 Uiso 1 1 calc R U . . .
C34 C 0.5444(2) 0.8600(3) 0.5166(3) 0.0292(12) Uani 1 1 d D . . . .
H34A H 0.5782(14) 0.828(3) 0.5577(12) 0.08(2) Uiso 1 1 d D . . . .
H34B H 0.5330(18) 0.9383(14) 0.5278(18) 0.056(14) Uiso 1 1 d D . . . .
H34C H 0.5575(19) 0.861(3) 0.4730(13) 0.05(2) Uiso 1 1 d D . . . .
C35 C 0.39132(19) 0.9079(4) 0.4262(3) 0.0507(13) Uani 1 1 d . . . . .
H35A H 0.391680 0.990665 0.441802 0.076 Uiso 1 1 calc R U . . .
H35B H 0.346607 0.877263 0.412356 0.076 Uiso 1 1 calc R U . . .
H35C H 0.407736 0.903130 0.383955 0.076 Uiso 1 1 calc R U . . .
C36 C 0.4341(3) 0.8664(4) 0.6009(4) 0.0598(16) Uani 1 1 d . . . . .
H36A H 0.434954 0.953162 0.602597 0.090 Uiso 1 1 calc R U . . .
H36B H 0.468706 0.834872 0.642944 0.090 Uiso 1 1 calc R U . . .
H36C H 0.391628 0.838101 0.602773 0.090 Uiso 1 1 calc R U . . .
B1 B 0.6958(2) 0.5650(4) 0.4910(3) 0.0170(10) Uani 1 1 d . . . . .
H1 H 0.7401(15) 0.539(3) 0.4897(17) 0.006(7) Uiso 1 1 d . . . . .
Al1 Al 0.44803(5) 0.81187(10) 0.50845(7) 0.0295(3) Uani 1 1 d . . . . .
Ho1 Ho 0.54857(2) 0.63802(2) 0.49251(2) 0.01611(4) Uani 1 1 d . . . . .
N1 N 0.65544(13) 0.4490(2) 0.48361(14) 0.0173(5) Uani 1 1 d . . . . .
N2 N 0.58901(13) 0.4485(2) 0.47076(15) 0.0199(6) Uani 1 1 d . . . . .
N3 N 0.66630(13) 0.6464(2) 0.42433(15) 0.0164(5) Uani 1 1 d . . . . .
N4 N 0.60106(13) 0.6799(2) 0.39937(15) 0.0175(5) Uani 1 1 d . . . . .
N5 N 0.70073(14) 0.6271(2) 0.56553(15) 0.0186(6) Uani 1 1 d . . . . .
N6 N 0.65013(14) 0.6314(2) 0.59571(16) 0.0219(6) Uani 1 1 d . . . . .
N7 N 0.45071(14) 0.6453(2) 0.49339(16) 0.0202(6) Uani 1 1 d . . . . .
C21 C 0.6835(4) 0.6168(10) 0.7903(4) 0.054(3) Uani 0.601(8) 1 d . . P A 1
H21A H 0.661404 0.615397 0.827919 0.081 Uiso 0.601(8) 1 calc R U P A 1
H21B H 0.724244 0.661795 0.808436 0.081 Uiso 0.601(8) 1 calc R U P A 1
H21C H 0.693264 0.535571 0.778974 0.081 Uiso 0.601(8) 1 calc R U P A 1
C22 C 0.6361(4) 0.8116(8) 0.7399(5) 0.057(3) Uani 0.601(8) 1 d . . P A 1
H22A H 0.618152 0.819942 0.780851 0.085 Uiso 0.601(8) 1 calc R U P A 1
H22B H 0.608041 0.853430 0.696853 0.085 Uiso 0.601(8) 1 calc R U P A 1
H22C H 0.680098 0.845497 0.753850 0.085 Uiso 0.601(8) 1 calc R U P A 1
C23 C 0.5770(3) 0.6248(7) 0.6925(4) 0.040(2) Uani 0.601(8) 1 d . . P A 1
H23A H 0.581289 0.542415 0.678582 0.059 Uiso 0.601(8) 1 calc R U P A 1
H23B H 0.551706 0.669558 0.649183 0.059 Uiso 0.601(8) 1 calc R U P A 1
H23C H 0.554666 0.627216 0.729900 0.059 Uiso 0.601(8) 1 calc R U P A 1
C21A C 0.6769(7) 0.714(2) 0.7939(8) 0.086(7) Uani 0.399(8) 1 d . . P A 2
H21D H 0.713817 0.659950 0.813786 0.129 Uiso 0.399(8) 1 calc R U P A 2
H21E H 0.649107 0.713329 0.825841 0.129 Uiso 0.399(8) 1 calc R U P A 2
H21F H 0.693253 0.794284 0.791492 0.129 Uiso 0.399(8) 1 calc R U P A 2
C22A C 0.5760(7) 0.7537(12) 0.6936(8) 0.040(4) Uani 0.399(8) 1 d . . P A 2
H22D H 0.557552 0.765000 0.733952 0.060 Uiso 0.399(8) 1 calc R U P A 2
H22E H 0.543890 0.713862 0.652635 0.060 Uiso 0.399(8) 1 calc R U P A 2
H22F H 0.587030 0.830899 0.677305 0.060 Uiso 0.399(8) 1 calc R U P A 2
C23A C 0.6104(6) 0.5432(12) 0.7291(7) 0.057(4) Uani 0.399(8) 1 d . . P A 2
H23D H 0.585392 0.546717 0.763936 0.085 Uiso 0.399(8) 1 calc R U P A 2
H23E H 0.646681 0.487384 0.747114 0.085 Uiso 0.399(8) 1 calc R U P A 2
H23F H 0.581941 0.516773 0.681140 0.085 Uiso 0.399(8) 1 calc R U P A 2
C1_1 C 0.8446(5) 0.3742(8) 0.7388(5) 0.054(2) Uani 0.625(9) 1 d D U P B 1
H1A_1 H 0.884766 0.328811 0.745394 0.081 Uiso 0.625(9) 1 calc R U P B 1
H1B_1 H 0.843551 0.403947 0.786487 0.081 Uiso 0.625(9) 1 calc R U P B 1
H1C_1 H 0.843280 0.441063 0.705746 0.081 Uiso 0.625(9) 1 calc R U P B 1
C2_1 C 0.7870(4) 0.2961(7) 0.7065(4) 0.0362(17) Uani 0.625(9) 1 d D U P B 1
C3_1 C 0.7266(5) 0.3464(10) 0.6725(11) 0.036(2) Uani 0.625(9) 1 d D U P B 1
H3_1 H 0.722014 0.430105 0.670161 0.043 Uiso 0.625(9) 1 calc R U P B 1
C4_1 C 0.6731(4) 0.2748(8) 0.6422(5) 0.039(2) Uani 0.625(9) 1 d D U P B 1
H4_1 H 0.631946 0.310360 0.618885 0.047 Uiso 0.625(9) 1 calc R U P B 1
C5_1 C 0.6781(4) 0.1522(6) 0.6448(4) 0.0407(19) Uani 0.625(9) 1 d D U P B 1
H5_1 H 0.641166 0.103798 0.622722 0.049 Uiso 0.625(9) 1 calc R U P B 1
C6_1 C 0.7383(5) 0.1024(8) 0.6805(5) 0.047(2) Uani 0.625(9) 1 d D U P B 1
H6_1 H 0.742604 0.018718 0.684995 0.057 Uiso 0.625(9) 1 calc R U P B 1
C7_1 C 0.7922(7) 0.1742(10) 0.7098(15) 0.045(4) Uani 0.625(9) 1 d D U P B 1
H7_1 H 0.833554 0.138893 0.732519 0.054 Uiso 0.625(9) 1 calc R U P B 1
C1_2 C 0.6898(8) 0.0445(14) 0.6696(8) 0.066(5) Uani 0.375(9) 1 d D U P B 2
H1A_2 H 0.709983 -0.014383 0.645845 0.099 Uiso 0.375(9) 1 calc R U P B 2
H1B_2 H 0.645010 0.059779 0.638627 0.099 Uiso 0.375(9) 1 calc R U P B 2
H1C_2 H 0.689352 0.014344 0.717445 0.099 Uiso 0.375(9) 1 calc R U P B 2
C2_2 C 0.7280(7) 0.1564(12) 0.6802(7) 0.042(3) Uani 0.375(9) 1 d D U P B 2
C3_2 C 0.6985(8) 0.2657(14) 0.6605(9) 0.046(4) Uani 0.375(9) 1 d D U P B 2
H3_2 H 0.652550 0.270089 0.638588 0.056 Uiso 0.375(9) 1 calc R U P B 2
C4_2 C 0.7351(10) 0.3681(19) 0.672(2) 0.057(6) Uani 0.375(9) 1 d D U P B 2
H4_2 H 0.713992 0.442295 0.658672 0.068 Uiso 0.375(9) 1 calc R U P B 2
C5_2 C 0.8012(7) 0.3643(12) 0.7036(7) 0.043(3) Uani 0.375(9) 1 d D U P B 2
H5_2 H 0.825960 0.435502 0.713573 0.051 Uiso 0.375(9) 1 calc R U P B 2
C6_2 C 0.8315(7) 0.2569(10) 0.7202(6) 0.043(3) Uani 0.375(9) 1 d D U P B 2
H6_2 H 0.877739 0.253194 0.738232 0.052 Uiso 0.375(9) 1 calc R U P B 2
C7_2 C 0.7954(8) 0.1537(16) 0.711(2) 0.036(4) Uani 0.375(9) 1 d D U P B 2
H7_2 H 0.816850 0.080256 0.725910 0.043 Uiso 0.375(9) 1 calc R U P B 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
C1 N2 1.352(4) . ?
C1 C2 1.393(5) . ?
C1 C4 1.503(5) . ?
C2 C3 1.383(6) . ?
C2 H2 0.9500 . ?
C3 N1 1.353(4) . ?
C3 C8 1.485(5) . ?
C4 C6 1.515(5) . ?
C4 C5 1.525(6) . ?
C4 C7 1.536(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N3 1.353(4) . ?
C9 C10 1.381(5) . ?
C9 C16 1.491(5) . ?
C10 C11 1.393(5) . ?
C10 H10 0.9500 . ?
C11 N4 1.349(4) . ?
C11 C12 1.515(5) . ?
C12 C15 1.508(6) . ?
C12 C14 1.525(6) . ?
C12 C13 1.539(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N5 1.356(5) . ?
C17 C18 1.367(6) . ?
C17 C24 1.490(6) . ?
C18 C19 1.396(5) . ?
C18 H18 0.9500 . ?
C19 N6 1.353(5) . ?
C19 C20 1.520(6) . ?
C20 C23 1.405(9) . ?
C20 C21A 1.448(14) . ?
C20 C21 1.525(9) . ?
C20 C22A 1.573(14) . ?
C20 C22 1.585(10) . ?
C20 C23A 1.644(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.408(6) . ?
C25 N7 1.425(5) . ?
C25 C30 1.431(6) . ?
C26 C27 1.403(5) . ?
C26 C31 1.499(6) . ?
C27 C28 1.380(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(5) . ?
C28 C32 1.515(5) . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C30 C33 1.490(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Al1 2.106(4) . ?
C34 Ho1 2.554(3) . ?
C34 H34A 0.9604(15) . ?
C34 H34B 0.9603(15) . ?
C34 H34C 0.9602(15) . ?
C35 Al1 1.989(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Al1 1.983(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B1 N3 1.541(6) . ?
B1 N1 1.554(5) . ?
B1 N5 1.564(6) . ?
B1 H1 1.01(3) . ?
Al1 N7 1.906(3) . ?
Al1 Ho1 3.0085(10) . ?
Ho1 N7 2.116(3) . ?
Ho1 N2 2.394(3) . ?
Ho1 N4 2.436(3) . ?
Ho1 N6 2.454(3) . ?
Ho1 H34A 2.47(4) . ?
Ho1 H34C 2.56(3) . ?
N1 N2 1.376(4) . ?
N3 N4 1.390(4) . ?
N5 N6 1.384(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C1_1 C2_1 1.491(11) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C7_1 1.381(12) . ?
C2_1 C3_1 1.383(11) . ?
C3_1 C4_1 1.380(11) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.388(10) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.385(11) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.385(13) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C1_2 C2_2 1.487(17) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C3_2 1.386(15) . ?
C2_2 C7_2 1.387(16) . ?
C3_2 C4_2 1.378(16) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.365(17) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.366(14) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.382(16) . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7_2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 109.2(3) . . ?
N2 C1 C4 122.4(3) . . ?
C2 C1 C4 128.4(3) . . ?
C3 C2 C1 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
N1 C3 C2 107.3(3) . . ?
N1 C3 C8 124.0(3) . . ?
C2 C3 C8 128.6(3) . . ?
C1 C4 C6 110.5(3) . . ?
C1 C4 C5 109.2(4) . . ?
C6 C4 C5 109.9(4) . . ?
C1 C4 C7 109.3(3) . . ?
C6 C4 C7 108.8(4) . . ?
C5 C4 C7 109.1(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 107.9(3) . . ?
N3 C9 C16 124.9(3) . . ?
C10 C9 C16 127.2(3) . . ?
C9 C10 C11 106.3(3) . . ?
C9 C10 H10 126.8 . . ?
C11 C10 H10 126.8 . . ?
N4 C11 C10 110.0(3) . . ?
N4 C11 C12 123.3(3) . . ?
C10 C11 C12 126.8(3) . . ?
C15 C12 C11 111.2(3) . . ?
C15 C12 C14 111.6(4) . . ?
C11 C12 C14 109.5(3) . . ?
C15 C12 C13 108.2(4) . . ?
C11 C12 C13 108.8(3) . . ?
C14 C12 C13 107.4(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 107.7(4) . . ?
N5 C17 C24 123.9(4) . . ?
C18 C17 C24 128.4(4) . . ?
C17 C18 C19 107.0(3) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N6 C19 C18 109.4(3) . . ?
N6 C19 C20 123.3(4) . . ?
C18 C19 C20 127.2(3) . . ?
C23 C20 C19 111.3(4) . . ?
C21A C20 C19 115.3(7) . . ?
C23 C20 C21 115.1(6) . . ?
C19 C20 C21 105.6(4) . . ?
C21A C20 C22A 108.7(10) . . ?
C19 C20 C22A 112.5(6) . . ?
C23 C20 C22 112.3(5) . . ?
C19 C20 C22 105.6(5) . . ?
C21 C20 C22 106.3(6) . . ?
C21A C20 C23A 107.1(11) . . ?
C19 C20 C23A 109.3(5) . . ?
C22A C20 C23A 103.0(7) . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N7 122.7(4) . . ?
C26 C25 C30 117.1(4) . . ?
N7 C25 C30 120.3(4) . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 C31 118.2(3) . . ?
C25 C26 C31 121.6(3) . . ?
C28 C27 C26 122.8(3) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C29 C28 C27 116.7(3) . . ?
C29 C28 C32 120.9(3) . . ?
C27 C28 C32 122.2(3) . . ?
C28 C29 C30 123.4(3) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C25 119.7(4) . . ?
C29 C30 C33 118.7(3) . . ?
C25 C30 C33 121.5(4) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Al1 C34 Ho1 79.78(12) . . ?
Al1 C34 H34A 116(3) . . ?
Ho1 C34 H34A 74(2) . . ?
Al1 C34 H34B 86(2) . . ?
Ho1 C34 H34B 166(2) . . ?
H34A C34 H34B 110.0(14) . . ?
Al1 C34 H34C 119(2) . . ?
Ho1 C34 H34C 79(2) . . ?
H34A C34 H34C 111.3(15) . . ?
H34B C34 H34C 110.7(14) . . ?
Al1 C35 H35A 109.5 . . ?
Al1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Al1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Al1 C36 H36A 109.5 . . ?
Al1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Al1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 B1 N1 110.6(3) . . ?
N3 B1 N5 112.5(3) . . ?
N1 B1 N5 109.9(3) . . ?
N3 B1 H1 107.7(18) . . ?
N1 B1 H1 104.9(18) . . ?
N5 B1 H1 111.0(19) . . ?
N7 Al1 C36 117.48(19) . . ?
N7 Al1 C35 117.25(18) . . ?
C36 Al1 C35 108.2(2) . . ?
N7 Al1 C34 100.96(13) . . ?
C36 Al1 C34 105.8(2) . . ?
C35 Al1 C34 105.55(19) . . ?
N7 Al1 Ho1 44.31(9) . . ?
C36 Al1 Ho1 127.33(19) . . ?
C35 Al1 Ho1 124.08(16) . . ?
C34 Al1 Ho1 56.67(10) . . ?
N7 Ho1 N2 116.96(10) . . ?
N7 Ho1 N4 133.51(10) . . ?
N2 Ho1 N4 76.67(9) . . ?
N7 Ho1 N6 129.59(11) . . ?
N2 Ho1 N6 80.27(9) . . ?
N4 Ho1 N6 95.45(9) . . ?
N7 Ho1 C34 82.53(12) . . ?
N2 Ho1 C34 160.51(12) . . ?
N4 Ho1 C34 89.54(11) . . ?
N6 Ho1 C34 87.52(13) . . ?
N7 Ho1 Al1 39.00(7) . . ?
N2 Ho1 Al1 155.90(7) . . ?
N4 Ho1 Al1 117.40(7) . . ?
N6 Ho1 Al1 115.39(7) . . ?
C34 Ho1 Al1 43.55(10) . . ?
N7 Ho1 H34A 93.7(8) . . ?
N2 Ho1 H34A 144.6(4) . . ?
N4 Ho1 H34A 95.5(9) . . ?
N6 Ho1 H34A 65.9(2) . . ?
C34 Ho1 H34A 21.97(10) . . ?
Al1 Ho1 H34A 57.5(6) . . ?
N7 Ho1 H34C 94.8(8) . . ?
N2 Ho1 H34C 143.6(4) . . ?
N4 Ho1 H34C 68.2(2) . . ?
N6 Ho1 H34C 93.4(9) . . ?
C34 Ho1 H34C 21.66(14) . . ?
Al1 Ho1 H34C 57.5(6) . . ?
H34A Ho1 H34C 36.8(5) . . ?
C3 N1 N2 110.1(3) . . ?
C3 N1 B1 126.6(3) . . ?
N2 N1 B1 122.8(3) . . ?
C1 N2 N1 106.6(3) . . ?
C1 N2 Ho1 140.6(2) . . ?
N1 N2 Ho1 112.36(18) . . ?
C9 N3 N4 109.7(3) . . ?
C9 N3 B1 126.1(3) . . ?
N4 N3 B1 124.1(3) . . ?
C11 N4 N3 106.1(3) . . ?
C11 N4 Ho1 142.5(2) . . ?
N3 N4 Ho1 110.18(18) . . ?
C17 N5 N6 109.9(3) . . ?
C17 N5 B1 125.4(3) . . ?
N6 N5 B1 123.8(3) . . ?
C19 N6 N5 106.0(3) . . ?
C19 N6 Ho1 141.6(2) . . ?
N5 N6 Ho1 106.6(2) . . ?
C25 N7 Al1 112.3(2) . . ?
C25 N7 Ho1 151.0(2) . . ?
Al1 N7 Ho1 96.68(12) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C7_1 C2_1 C3_1 118.8(9) . . ?
C7_1 C2_1 C1_1 121.6(8) . . ?
C3_1 C2_1 C1_1 119.6(8) . . ?
C4_1 C3_1 C2_1 120.0(9) . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 121.6(8) . . ?
C3_1 C4_1 H4_1 119.2 . . ?
C5_1 C4_1 H4_1 119.2 . . ?
C6_1 C5_1 C4_1 118.2(8) . . ?
C6_1 C5_1 H5_1 120.9 . . ?
C4_1 C5_1 H5_1 120.9 . . ?
C7_1 C6_1 C5_1 120.1(10) . . ?
C7_1 C6_1 H6_1 119.9 . . ?
C5_1 C6_1 H6_1 119.9 . . ?
C2_1 C7_1 C6_1 121.3(11) . . ?
C2_1 C7_1 H7_1 119.4 . . ?
C6_1 C7_1 H7_1 119.4 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C3_2 C2_2 C7_2 117.8(13) . . ?
C3_2 C2_2 C1_2 122.1(14) . . ?
C7_2 C2_2 C1_2 120.1(14) . . ?
C4_2 C3_2 C2_2 120.8(14) . . ?
C4_2 C3_2 H3_2 119.6 . . ?
C2_2 C3_2 H3_2 119.6 . . ?
C5_2 C4_2 C3_2 120.8(17) . . ?
C5_2 C4_2 H4_2 119.6 . . ?
C3_2 C4_2 H4_2 119.6 . . ?
C4_2 C5_2 C6_2 119.2(15) . . ?
C4_2 C5_2 H5_2 120.4 . . ?
C6_2 C5_2 H5_2 120.4 . . ?
C5_2 C6_2 C7_2 120.6(14) . . ?
C5_2 C6_2 H6_2 119.7 . . ?
C7_2 C6_2 H6_2 119.7 . . ?
C6_2 C7_2 C2_2 120.7(16) . . ?
C6_2 C7_2 H7_2 119.7 . . ?
C2_2 C7_2 H7_2 119.7 . . ?

_refine_diff_density_max         1.647
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.060



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

data_7-Dy_mo_TR147_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2312217'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-19 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            'C49.50 H76 B Dy N8'
_chemical_formula_weight         956.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.1758(12)
_cell_length_b                   17.8931(17)
_cell_length_c                   23.260(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.643(2)
_cell_angle_gamma                90
_cell_volume                     5033.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5667
_cell_measurement_theta_min      2.291
_cell_measurement_theta_max      21.80

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   0.6589
_exptl_transmission_factor_max   0.7459
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.524
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59881
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.439
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12905
_reflns_number_gt                8157
_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       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+0.9230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12905
_refine_ls_number_parameters     603
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
C1 C 0.2826(3) 0.7837(2) 0.89645(15) 0.0217(8) Uani 1 1 d . . . . .
C2 C 0.3139(3) 0.7956(2) 0.95509(15) 0.0246(8) Uani 1 1 d . . . . .
H2 H 0.2661 0.8021 0.9842 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4264(3) 0.79625(19) 0.96265(15) 0.0229(8) Uani 1 1 d . . . . .
C4 C 0.1682(3) 0.7795(2) 0.86535(17) 0.0311(9) Uani 1 1 d . . . . .
C5 C 0.1472(3) 0.8417(2) 0.82074(17) 0.0392(11) Uani 1 1 d . . . . .
H5A H 0.1972 0.8357 0.7909 0.059 Uiso 1 1 calc R U . . .
H5B H 0.1604 0.8902 0.8398 0.059 Uiso 1 1 calc R U . . .
H5C H 0.0704 0.8391 0.8028 0.059 Uiso 1 1 calc R U . . .
C6 C 0.0834(3) 0.7850(3) 0.90943(19) 0.0483(12) Uani 1 1 d . . . . .
H6A H 0.0085 0.7805 0.8892 0.072 Uiso 1 1 calc R U . . .
H6B H 0.0912 0.8333 0.9293 0.072 Uiso 1 1 calc R U . . .
H6C H 0.0964 0.7445 0.9378 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1508(3) 0.7021(2) 0.83516(18) 0.0389(11) Uani 1 1 d . . . . .
H7A H 0.0735 0.6973 0.8184 0.058 Uiso 1 1 calc R U . . .
H7B H 0.1686 0.6623 0.8637 0.058 Uiso 1 1 calc R U . . .
H7C H 0.1992 0.6980 0.8045 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5027(3) 0.8061(2) 1.01773(15) 0.0297(9) Uani 1 1 d . . . . .
H8A H 0.5535 0.7635 1.0229 0.045 Uiso 1 1 calc R U . . .
H8B H 0.4592 0.8089 1.0506 0.045 Uiso 1 1 calc R U . . .
H8C H 0.5453 0.8523 1.0156 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5583(3) 0.5897(2) 0.83510(17) 0.0284(9) Uani 1 1 d . . . . .
C10 C 0.6425(3) 0.5759(2) 0.87862(17) 0.0342(10) Uani 1 1 d . . . . .
H10 H 0.6756 0.5289 0.8884 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6695(3) 0.6431(2) 0.90516(17) 0.0303(9) Uani 1 1 d . . . . .
C12 C 0.4981(3) 0.5355(2) 0.79293(18) 0.0356(10) Uani 1 1 d . . . . .
C13 C 0.3895(4) 0.5686(3) 0.7640(2) 0.0543(14) Uani 1 1 d . . . . .
H13A H 0.4057 0.6108 0.7395 0.081 Uiso 1 1 calc R U . . .
H13B H 0.3449 0.5860 0.7938 0.081 Uiso 1 1 calc R U . . .
H13C H 0.3486 0.5303 0.7403 0.081 Uiso 1 1 calc R U . . .
C14 C 0.5723(3) 0.5164(2) 0.74547(17) 0.0396(11) Uani 1 1 d . . . . .
H14A H 0.5340 0.4807 0.7182 0.059 Uiso 1 1 calc R U . . .
H14B H 0.6416 0.4942 0.7633 0.059 Uiso 1 1 calc R U . . .
H14C H 0.5885 0.5621 0.7248 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4742(4) 0.4639(2) 0.82521(19) 0.0497(13) Uani 1 1 d . . . . .
H15A H 0.4365 0.4280 0.7979 0.075 Uiso 1 1 calc R U . . .
H15B H 0.4269 0.4756 0.8554 0.075 Uiso 1 1 calc R U . . .
H15C H 0.5439 0.4423 0.8430 0.075 Uiso 1 1 calc R U . . .
C16 C 0.7561(3) 0.6590(2) 0.95450(18) 0.0420(11) Uani 1 1 d . . . . .
H16A H 0.7963 0.6129 0.9659 0.063 Uiso 1 1 calc R U . . .
H16B H 0.7209 0.6782 0.9874 0.063 Uiso 1 1 calc R U . . .
H16C H 0.8078 0.6964 0.9427 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5782(3) 0.9216(2) 0.78475(15) 0.0259(8) Uani 1 1 d . . . . .
C18 C 0.6766(3) 0.9413(2) 0.81715(16) 0.0292(9) Uani 1 1 d . . . . .
H18 H 0.7218 0.9832 0.8110 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6961(3) 0.8883(2) 0.86009(16) 0.0274(9) Uani 1 1 d . . . . .
C20 C 0.5174(4) 0.9627(2) 0.73359(17) 0.0358(9) Uani 1 1 d . U . . .
C24 C 0.7895(3) 0.8840(2) 0.90739(17) 0.0359(10) Uani 1 1 d . . . . .
H24A H 0.8258 0.8352 0.9062 0.054 Uiso 1 1 calc R U . . .
H24B H 0.7612 0.8902 0.9449 0.054 Uiso 1 1 calc R U . . .
H24C H 0.8430 0.9237 0.9022 0.054 Uiso 1 1 calc R U . . .
C25 C 0.5996(3) 0.69489(19) 0.66513(14) 0.0221(8) Uani 1 1 d . . . . .
C26 C 0.7120(3) 0.7082(2) 0.68517(15) 0.0247(8) Uani 1 1 d . . . . .
C27 C 0.7924(3) 0.6752(2) 0.65538(16) 0.0274(9) Uani 1 1 d . . . . .
H27 H 0.8680 0.6832 0.6691 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7673(3) 0.6315(2) 0.60706(16) 0.0323(9) Uani 1 1 d . . . . .
H28 H 0.8243 0.6106 0.5875 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6569(3) 0.6187(2) 0.58743(16) 0.0312(9) Uani 1 1 d . . . . .
H29 H 0.6384 0.5884 0.5542 0.037 Uiso 1 1 calc R U . . .
C30 C 0.5729(3) 0.6494(2) 0.61553(15) 0.0266(8) Uani 1 1 d . . . . .
C31 C 0.7469(3) 0.7556(2) 0.73739(16) 0.0274(8) Uani 1 1 d . . . . .
H31 H 0.6791 0.7793 0.7498 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8002(3) 0.7076(2) 0.78776(16) 0.0372(10) Uani 1 1 d . . . . .
H32A H 0.7488 0.6679 0.7961 0.056 Uiso 1 1 calc R U . . .
H32B H 0.8173 0.7390 0.8222 0.056 Uiso 1 1 calc R U . . .
H32C H 0.8685 0.6852 0.7772 0.056 Uiso 1 1 calc R U . . .
C33 C 0.8258(4) 0.8182(2) 0.7241(2) 0.0465(12) Uani 1 1 d . . . . .
H33A H 0.8942 0.7964 0.7132 0.070 Uiso 1 1 calc R U . . .
H33B H 0.8429 0.8496 0.7585 0.070 Uiso 1 1 calc R U . . .
H33C H 0.7908 0.8488 0.6922 0.070 Uiso 1 1 calc R U . . .
C34 C 0.4530(3) 0.6346(2) 0.59270(17) 0.0341(10) Uani 1 1 d . . . . .
H34 H 0.4112 0.6315 0.6272 0.041 Uiso 1 1 calc R U . . .
C35 C 0.4034(4) 0.6993(3) 0.55587(18) 0.0474(12) Uani 1 1 d . . . . .
H35A H 0.4436 0.7054 0.5220 0.071 Uiso 1 1 calc R U . . .
H35B H 0.4093 0.7454 0.5789 0.071 Uiso 1 1 calc R U . . .
H35C H 0.3254 0.6889 0.5430 0.071 Uiso 1 1 calc R U . . .
C36 C 0.4327(4) 0.5608(3) 0.55964(19) 0.0493(12) Uani 1 1 d . . . . .
H36A H 0.3531 0.5506 0.5534 0.074 Uiso 1 1 calc R U . . .
H36B H 0.4702 0.5201 0.5822 0.074 Uiso 1 1 calc R U . . .
H36C H 0.4617 0.5645 0.5222 0.074 Uiso 1 1 calc R U . . .
C37 C 0.8037(5) 0.9014(3) 0.4987(2) 0.0575(15) Uani 1 1 d . . . . .
C38 C 0.7184(6) 0.9415(3) 0.4681(2) 0.0722(18) Uani 1 1 d . . . . .
H38 H 0.7342 0.9730 0.4372 0.087 Uiso 1 1 calc R U . . .
C39 C 0.6132(6) 0.9367(3) 0.4814(2) 0.084(2) Uani 1 1 d . . . . .
H39 H 0.5565 0.9654 0.4602 0.101 Uiso 1 1 calc R U . . .
C40 C 0.5874(5) 0.8897(3) 0.5259(2) 0.0711(17) Uani 1 1 d . . . . .
H40 H 0.5133 0.8852 0.5346 0.085 Uiso 1 1 calc R U . . .
C41 C 0.6703(5) 0.8504(3) 0.5567(2) 0.0577(14) Uani 1 1 d . . . . .
H41 H 0.6539 0.8186 0.5873 0.069 Uiso 1 1 calc R U . . .
C42 C 0.7773(5) 0.8563(2) 0.5438(2) 0.0504(13) Uani 1 1 d . . . . .
H42 H 0.8342 0.8290 0.5661 0.061 Uiso 1 1 calc R U . . .
C43 C 0.9185(5) 0.9052(3) 0.4823(3) 0.086(2) Uani 1 1 d . . . . .
H43A H 0.9282 0.8664 0.4535 0.128 Uiso 1 1 calc R U . . .
H43B H 0.9716 0.8972 0.5167 0.128 Uiso 1 1 calc R U . . .
H43C H 0.9310 0.9544 0.4658 0.128 Uiso 1 1 calc R U . . .
C44 C 0.2042(3) 0.7468(3) 0.67323(17) 0.0415(11) Uani 1 1 d . . . . .
C45 C 0.1480(5) 0.6720(4) 0.6597(2) 0.088(2) Uani 1 1 d . . . . .
H45A H 0.1636 0.6549 0.6214 0.132 Uiso 1 1 calc R U . . .
H45B H 0.0679 0.6776 0.6598 0.132 Uiso 1 1 calc R U . . .
H45C H 0.1760 0.6353 0.6890 0.132 Uiso 1 1 calc R U . . .
C46 C 0.1690(5) 0.8066(3) 0.6303(2) 0.077(2) Uani 1 1 d . . . . .
H46A H 0.1915 0.7930 0.5926 0.115 Uiso 1 1 calc R U . . .
H46B H 0.2039 0.8539 0.6433 0.115 Uiso 1 1 calc R U . . .
H46C H 0.0884 0.8120 0.6269 0.115 Uiso 1 1 calc R U . . .
C100 C 0.5338(4) 0.9929(2) 0.9460(2) 0.0417(12) Uani 1 1 d . . . . .
H100 H 0.5578 0.9882 0.9087 0.050 Uiso 1 1 calc R U . . .
C101 C 0.4228(4) 0.9866(2) 0.9520(2) 0.0410(11) Uani 1 1 d D . . . .
H101 H 0.371(10) 0.982(9) 0.918(4) 0.049 Uiso 0.5 1 d D U P A 1
C102 C 0.3495(11) 0.9756(8) 0.9045(5) 0.042(2) Uani 0.5 1 d . . P . .
H10A H 0.3290 1.0239 0.8864 0.062 Uiso 0.5 1 calc R U P B 2
H10B H 0.2833 0.9510 0.9157 0.062 Uiso 0.5 1 calc R U P B 2
H10C H 0.3831 0.9440 0.8769 0.062 Uiso 0.5 1 calc R U P B 2
C103 C 0.3898(4) 0.9941(2) 1.0067(2) 0.0411(11) Uani 1 1 d . . . . .
H103 H 0.3136 0.9903 1.0116 0.049 Uiso 1 1 calc R U . . .
H1 H 0.641(3) 0.7865(18) 0.9367(14) 0.015(8) Uiso 1 1 d . . . . .
H7 H 0.461(4) 0.725(2) 0.6744(19) 0.047(15) Uiso 1 1 d . . . . .
B1 B 0.5838(4) 0.7779(2) 0.89800(19) 0.0249(9) Uani 1 1 d . . . . .
Dy1 Dy 0.43150(2) 0.75286(2) 0.77119(2) 0.02130(6) Uani 1 1 d . . . . .
N1 N 0.4632(2) 0.78583(16) 0.91062(12) 0.0210(6) Uani 1 1 d . . . . .
N2 N 0.3736(2) 0.77719(17) 0.86857(12) 0.0216(6) Uani 1 1 d . . . . .
N3 N 0.6028(2) 0.69611(17) 0.87839(13) 0.0253(7) Uani 1 1 d . . . . .
N4 N 0.5330(2) 0.66329(17) 0.83425(13) 0.0262(7) Uani 1 1 d . . . . .
N5 N 0.6115(2) 0.83851(16) 0.85390(12) 0.0230(7) Uani 1 1 d . . . . .
N6 N 0.5378(2) 0.85947(16) 0.80639(13) 0.0239(7) Uani 1 1 d . . . . .
N7 N 0.5175(3) 0.7257(2) 0.69476(15) 0.0291(8) Uani 1 1 d . . . . .
N8 N 0.2785(3) 0.75370(19) 0.71501(13) 0.0367(8) Uani 1 1 d . . . . .
C21 C 0.5519(10) 0.9255(6) 0.6784(4) 0.048(3) Uani 0.443(6) 1 d . U P C 1
H21A H 0.5150 0.9508 0.6441 0.073 Uiso 0.443(6) 1 calc R U P C 1
H21B H 0.5303 0.8727 0.6775 0.073 Uiso 0.443(6) 1 calc R U P C 1
H21C H 0.6322 0.9294 0.6785 0.073 Uiso 0.443(6) 1 calc R U P C 1
C22 C 0.5538(10) 1.0411(6) 0.7362(5) 0.055(3) Uani 0.443(6) 1 d . U P C 1
H22A H 0.5189 1.0679 0.7021 0.082 Uiso 0.443(6) 1 calc R U P C 1
H22B H 0.6344 1.0431 0.7367 0.082 Uiso 0.443(6) 1 calc R U P C 1
H22C H 0.5326 1.0645 0.7713 0.082 Uiso 0.443(6) 1 calc R U P C 1
C23 C 0.3943(9) 0.9531(7) 0.7339(5) 0.056(3) Uani 0.443(6) 1 d . U P C 1
H23A H 0.3551 0.9813 0.7018 0.083 Uiso 0.443(6) 1 calc R U P C 1
H23B H 0.3726 0.9716 0.7706 0.083 Uiso 0.443(6) 1 calc R U P C 1
H23C H 0.3753 0.9000 0.7296 0.083 Uiso 0.443(6) 1 calc R U P C 1
C21A C 0.5953(8) 0.9880(6) 0.6896(4) 0.061(2) Uani 0.557(6) 1 d . U P C 2
H21D H 0.6246 0.9441 0.6714 0.091 Uiso 0.557(6) 1 calc R U P C 2
H21E H 0.6566 1.0169 0.7097 0.091 Uiso 0.557(6) 1 calc R U P C 2
H21F H 0.5543 1.0193 0.6599 0.091 Uiso 0.557(6) 1 calc R U P C 2
C22A C 0.4715(8) 1.0371(4) 0.7574(4) 0.047(2) Uani 0.557(6) 1 d . U P C 2
H22D H 0.5331 1.0672 0.7755 0.070 Uiso 0.557(6) 1 calc R U P C 2
H22E H 0.4211 1.0252 0.7861 0.070 Uiso 0.557(6) 1 calc R U P C 2
H22F H 0.4315 1.0652 0.7254 0.070 Uiso 0.557(6) 1 calc R U P C 2
C23A C 0.4205(8) 0.9205(5) 0.7047(4) 0.057(2) Uani 0.557(6) 1 d . U P C 2
H23D H 0.3794 0.9522 0.6754 0.086 Uiso 0.557(6) 1 calc R U P C 2
H23E H 0.3721 0.9059 0.7337 0.086 Uiso 0.557(6) 1 calc R U P C 2
H23F H 0.4465 0.8757 0.6862 0.086 Uiso 0.557(6) 1 calc R U P C 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
C1 N2 1.352(4) . ?
C1 C2 1.390(5) . ?
C1 C4 1.495(5) . ?
C2 C3 1.361(5) . ?
C2 H2 0.9500 . ?
C3 N1 1.351(4) . ?
C3 C8 1.504(5) . ?
C4 C5 1.523(6) . ?
C4 C6 1.541(5) . ?
C4 C7 1.556(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N4 1.352(5) . ?
C9 C10 1.377(5) . ?
C9 C12 1.509(5) . ?
C10 C11 1.374(5) . ?
C10 H10 0.9500 . ?
C11 N3 1.353(4) . ?
C11 C16 1.493(5) . ?
C12 C15 1.529(5) . ?
C12 C13 1.531(6) . ?
C12 C14 1.544(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N6 1.337(5) . ?
C17 C18 1.386(5) . ?
C17 C20 1.517(5) . ?
C18 C19 1.378(5) . ?
C18 H18 0.9500 . ?
C19 N5 1.357(5) . ?
C19 C24 1.490(5) . ?
C20 C22 1.470(11) . ?
C20 C23A 1.493(9) . ?
C20 C23 1.509(11) . ?
C20 C21A 1.541(9) . ?
C20 C21 1.548(10) . ?
C20 C22A 1.568(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N7 1.392(4) . ?
C25 C26 1.414(5) . ?
C25 C30 1.418(5) . ?
C26 C27 1.394(5) . ?
C26 C31 1.502(5) . ?
C27 C28 1.374(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(5) . ?
C29 H29 0.9500 . ?
C30 C34 1.517(5) . ?
C31 C33 1.530(5) . ?
C31 C32 1.535(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.524(6) . ?
C34 C36 1.533(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.389(7) . ?
C37 C42 1.391(6) . ?
C37 C43 1.492(7) . ?
C38 C39 1.355(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.364(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N8 1.255(5) . ?
C44 C46 1.492(7) . ?
C44 C45 1.519(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C100 C103 1.376(6) 3_677 ?
C100 C101 1.379(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.352(9) . ?
C101 C103 1.386(6) . ?
C101 H101 0.959(10) . ?
C102 H101 0.40(3) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 C100 1.376(6) 3_677 ?
C103 H103 0.9500 . ?
B1 N1 1.537(5) . ?
B1 N5 1.556(5) . ?
B1 N3 1.558(5) . ?
B1 H1 1.08(3) . ?
Dy1 N8 2.148(3) . ?
Dy1 N7 2.219(3) . ?
Dy1 N6 2.396(3) . ?
Dy1 N4 2.414(3) . ?
Dy1 N2 2.487(3) . ?
Dy1 H7 2.37(4) . ?
N1 N2 1.387(4) . ?
N3 N4 1.386(4) . ?
N5 N6 1.392(4) . ?
N7 H7 0.79(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 109.7(3) . . ?
N2 C1 C4 122.2(3) . . ?
C2 C1 C4 128.1(3) . . ?
C3 C2 C1 106.6(3) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
N1 C3 C2 108.4(3) . . ?
N1 C3 C8 122.9(3) . . ?
C2 C3 C8 128.7(3) . . ?
C1 C4 C5 111.5(3) . . ?
C1 C4 C6 109.5(3) . . ?
C5 C4 C6 109.5(3) . . ?
C1 C4 C7 109.5(3) . . ?
C5 C4 C7 109.8(3) . . ?
C6 C4 C7 106.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 109.5(3) . . ?
N4 C9 C12 121.6(4) . . ?
C10 C9 C12 128.9(4) . . ?
C11 C10 C9 107.1(3) . . ?
C11 C10 H10 126.5 . . ?
C9 C10 H10 126.5 . . ?
N3 C11 C10 107.8(3) . . ?
N3 C11 C16 123.6(4) . . ?
C10 C11 C16 128.6(4) . . ?
C9 C12 C15 109.0(4) . . ?
C9 C12 C13 111.5(3) . . ?
C15 C12 C13 109.7(4) . . ?
C9 C12 C14 109.0(3) . . ?
C15 C12 C14 109.0(3) . . ?
C13 C12 C14 108.6(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 109.9(3) . . ?
N6 C17 C20 122.1(4) . . ?
C18 C17 C20 128.0(4) . . ?
C19 C18 C17 106.5(3) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
N5 C19 C18 108.1(3) . . ?
N5 C19 C24 123.3(4) . . ?
C18 C19 C24 128.5(4) . . ?
C22 C20 C23 113.9(7) . . ?
C22 C20 C17 108.3(5) . . ?
C23A C20 C17 113.3(5) . . ?
C23 C20 C17 109.6(5) . . ?
C23A C20 C21A 111.4(6) . . ?
C17 C20 C21A 112.4(5) . . ?
C22 C20 C21 109.6(7) . . ?
C23 C20 C21 108.7(7) . . ?
C17 C20 C21 106.7(4) . . ?
C23A C20 C22A 107.0(6) . . ?
C17 C20 C22A 107.3(4) . . ?
C21A C20 C22A 104.9(6) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C26 119.6(3) . . ?
N7 C25 C30 121.3(3) . . ?
C26 C25 C30 119.1(3) . . ?
C27 C26 C25 118.2(3) . . ?
C27 C26 C31 119.5(3) . . ?
C25 C26 C31 122.3(3) . . ?
C28 C27 C26 123.0(4) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C27 C28 C29 118.6(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C28 C29 C30 121.2(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 119.8(4) . . ?
C29 C30 C34 119.8(3) . . ?
C25 C30 C34 120.4(3) . . ?
C26 C31 C33 112.1(3) . . ?
C26 C31 C32 110.9(3) . . ?
C33 C31 C32 110.1(3) . . ?
C26 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 111.5(3) . . ?
C30 C34 C36 114.8(3) . . ?
C35 C34 C36 110.0(3) . . ?
C30 C34 H34 106.7 . . ?
C35 C34 H34 106.7 . . ?
C36 C34 H34 106.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 117.6(5) . . ?
C38 C37 C43 120.8(5) . . ?
C42 C37 C43 121.6(6) . . ?
C39 C38 C37 121.4(5) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 120.4(6) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 118.9(6) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 120.6(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 121.1(5) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C44 C46 124.9(5) . . ?
N8 C44 C45 121.0(4) . . ?
C46 C44 C45 113.9(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C103 C100 C101 120.9(4) 3_677 . ?
C103 C100 H100 119.6 3_677 . ?
C101 C100 H100 119.6 . . ?
C102 C101 C100 119.4(7) . . ?
C102 C101 C103 122.0(7) . . ?
C100 C101 C103 118.5(4) . . ?
C102 C101 H101 3(10) . . ?
C100 C101 H101 119(10) . . ?
C103 C101 H101 123(10) . . ?
C101 C102 H101 8(10) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C100 C103 C101 120.6(4) 3_677 . ?
C100 C103 H103 119.7 3_677 . ?
C101 C103 H103 119.7 . . ?
N1 B1 N5 110.3(3) . . ?
N1 B1 N3 108.7(3) . . ?
N5 B1 N3 114.2(3) . . ?
N1 B1 H1 111.5(17) . . ?
N5 B1 H1 106.3(17) . . ?
N3 B1 H1 105.8(17) . . ?
N8 Dy1 N7 88.30(12) . . ?
N8 Dy1 N6 126.77(12) . . ?
N7 Dy1 N6 99.31(12) . . ?
N8 Dy1 N4 136.15(12) . . ?
N7 Dy1 N4 94.91(12) . . ?
N6 Dy1 N4 95.88(10) . . ?
N8 Dy1 N2 103.62(11) . . ?
N7 Dy1 N2 167.88(11) . . ?
N6 Dy1 N2 75.43(10) . . ?
N4 Dy1 N2 75.05(10) . . ?
N8 Dy1 H7 68.8(11) . . ?
N7 Dy1 H7 19.5(11) . . ?
N6 Dy1 H7 110.9(11) . . ?
N4 Dy1 H7 108.4(11) . . ?
N2 Dy1 H7 172.0(11) . . ?
C3 N1 N2 109.4(3) . . ?
C3 N1 B1 127.4(3) . . ?
N2 N1 B1 123.1(3) . . ?
C1 N2 N1 105.9(3) . . ?
C1 N2 Dy1 141.8(2) . . ?
N1 N2 Dy1 112.3(2) . . ?
C11 N3 N4 109.2(3) . . ?
C11 N3 B1 128.7(3) . . ?
N4 N3 B1 121.0(3) . . ?
C9 N4 N3 106.4(3) . . ?
C9 N4 Dy1 139.1(3) . . ?
N3 N4 Dy1 113.3(2) . . ?
C19 N5 N6 108.6(3) . . ?
C19 N5 B1 127.4(3) . . ?
N6 N5 B1 122.8(3) . . ?
C17 N6 N5 107.0(3) . . ?
C17 N6 Dy1 137.8(2) . . ?
N5 N6 Dy1 109.3(2) . . ?
C25 N7 Dy1 156.3(3) . . ?
C25 N7 H7 109(3) . . ?
Dy1 N7 H7 91(3) . . ?
C44 N8 Dy1 165.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?

_refine_diff_density_max         1.993
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.113



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

data_4-Ho_mo_TR114_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2312219'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-19 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            'C46.50 H71 B Ho N9'
_chemical_formula_weight         931.86

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'
B B 0.0013 0.0007 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   41.814(2)
_cell_length_b                   11.5565(6)
_cell_length_c                   20.0524(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.683(2)
_cell_angle_gamma                90
_cell_volume                     9453.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5418
_cell_measurement_theta_min      2.312
_cell_measurement_theta_max      20.46

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             3880
_exptl_transmission_factor_min   0.6933
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    1.715
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68042
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.832
_diffrn_reflns_theta_max         28.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11080
_reflns_number_gt                7358
_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       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_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)+(0.0265P)²+19.6334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11080
_refine_ls_number_parameters     543
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.024
_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
C1 C 0.38665(13) 0.2800(4) 0.5610(2) 0.0263(11) Uani 1 1 d . . . . .
C2 C 0.35489(13) 0.2968(4) 0.5651(2) 0.0300(12) Uani 1 1 d . . . . .
H2 H 0.3429 0.2521 0.5911 0.036 Uiso 1 1 calc R U . . .
C3 C 0.34310(11) 0.3921(4) 0.5239(2) 0.0218(11) Uani 1 1 d . . . . .
C4 C 0.30955(12) 0.4461(4) 0.5137(2) 0.0279(12) Uani 1 1 d . . . . .
C5 C 0.29974(12) 0.5144(5) 0.4477(2) 0.0343(13) Uani 1 1 d . . . . .
H5A H 0.3000 0.4634 0.4087 0.051 Uiso 1 1 calc R U . . .
H5B H 0.3153 0.5780 0.4479 0.051 Uiso 1 1 calc R U . . .
H5C H 0.2776 0.5459 0.4437 0.051 Uiso 1 1 calc R U . . .
C6 C 0.30909(13) 0.5240(5) 0.5746(3) 0.0378(13) Uani 1 1 d . . . . .
H6A H 0.3248 0.5873 0.5757 0.057 Uiso 1 1 calc R U . . .
H6B H 0.3151 0.4789 0.6169 0.057 Uiso 1 1 calc R U . . .
H6C H 0.2870 0.5561 0.5705 0.057 Uiso 1 1 calc R U . . .
C7 C 0.28398(14) 0.3488(5) 0.5122(3) 0.0508(16) Uani 1 1 d . . . . .
H7A H 0.2620 0.3826 0.5037 0.076 Uiso 1 1 calc R U . . .
H7B H 0.2885 0.3086 0.5563 0.076 Uiso 1 1 calc R U . . .
H7C H 0.2853 0.2937 0.4758 0.076 Uiso 1 1 calc R U . . .
C8 C 0.40970(14) 0.1879(4) 0.5935(2) 0.0389(14) Uani 1 1 d . . . . .
H8A H 0.3986 0.1364 0.6200 0.058 Uiso 1 1 calc R U . . .
H8B H 0.4287 0.2234 0.6239 0.058 Uiso 1 1 calc R U . . .
H8C H 0.4170 0.1433 0.5580 0.058 Uiso 1 1 calc R U . . .
C9 C 0.41898(10) 0.4186(4) 0.3113(2) 0.0178(9) Uani 1 1 d . . . . .
C10 C 0.42337(11) 0.2998(4) 0.3140(2) 0.0220(10) Uani 1 1 d . . . . .
H10 H 0.4249 0.2503 0.2770 0.026 Uiso 1 1 calc R U . . .
C11 C 0.42514(11) 0.2676(4) 0.3808(2) 0.0213(10) Uani 1 1 d . . . . .
C12 C 0.41634(11) 0.4963(4) 0.2498(2) 0.0211(10) Uani 1 1 d . . . . .
C13 C 0.44889(12) 0.4955(4) 0.2272(3) 0.0333(13) Uani 1 1 d . . . . .
H13A H 0.4540 0.4164 0.2153 0.050 Uiso 1 1 calc R U . . .
H13B H 0.4663 0.5239 0.2646 0.050 Uiso 1 1 calc R U . . .
H13C H 0.4473 0.5458 0.1873 0.050 Uiso 1 1 calc R U . . .
C14 C 0.38953(13) 0.4517(4) 0.1905(2) 0.0342(13) Uani 1 1 d . . . . .
H14A H 0.3883 0.5018 0.1506 0.051 Uiso 1 1 calc R U . . .
H14B H 0.3684 0.4523 0.2040 0.051 Uiso 1 1 calc R U . . .
H14C H 0.3948 0.3725 0.1790 0.051 Uiso 1 1 calc R U . . .
C15 C 0.40804(13) 0.6212(4) 0.2658(2) 0.0303(12) Uani 1 1 d . . . . .
H15A H 0.4074 0.6698 0.2255 0.045 Uiso 1 1 calc R U . . .
H15B H 0.4248 0.6505 0.3041 0.045 Uiso 1 1 calc R U . . .
H15C H 0.3866 0.6229 0.2781 0.045 Uiso 1 1 calc R U . . .
C16 C 0.42900(12) 0.1495(4) 0.4118(2) 0.0275(12) Uani 1 1 d . . . . .
H16A H 0.4343 0.0943 0.3787 0.041 Uiso 1 1 calc R U . . .
H16B H 0.4085 0.1263 0.4241 0.041 Uiso 1 1 calc R U . . .
H16C H 0.4467 0.1502 0.4528 0.041 Uiso 1 1 calc R U . . .
C17 C 0.45441(11) 0.6733(4) 0.5320(2) 0.0192(10) Uani 1 1 d . . . . .
C18 C 0.48199(11) 0.6170(4) 0.5691(2) 0.0219(11) Uani 1 1 d . . . . .
H18 H 0.5013 0.6524 0.5946 0.026 Uiso 1 1 calc R U . . .
C19 C 0.47592(11) 0.5003(4) 0.5618(2) 0.0203(10) Uani 1 1 d . . . . .
C20 C 0.44863(12) 0.8019(4) 0.5208(2) 0.0260(11) Uani 1 1 d . . . . .
C21 C 0.42214(12) 0.8409(4) 0.5570(3) 0.0334(13) Uani 1 1 d . . . . .
H21A H 0.4183 0.9241 0.5496 0.050 Uiso 1 1 calc R U . . .
H21B H 0.4293 0.8255 0.6061 0.050 Uiso 1 1 calc R U . . .
H21C H 0.4018 0.7984 0.5386 0.050 Uiso 1 1 calc R U . . .
C22 C 0.43823(12) 0.8287(4) 0.4439(2) 0.0306(12) Uani 1 1 d . . . . .
H22A H 0.4545 0.7971 0.4204 0.046 Uiso 1 1 calc R U . . .
H22B H 0.4367 0.9126 0.4371 0.046 Uiso 1 1 calc R U . . .
H22C H 0.4168 0.7933 0.4252 0.046 Uiso 1 1 calc R U . . .
C23 C 0.48059(13) 0.8677(4) 0.5497(3) 0.0426(15) Uani 1 1 d . . . . .
H23A H 0.4978 0.8409 0.5271 0.064 Uiso 1 1 calc R U . . .
H23B H 0.4874 0.8534 0.5990 0.064 Uiso 1 1 calc R U . . .
H23C H 0.4770 0.9508 0.5416 0.064 Uiso 1 1 calc R U . . .
C24 C 0.49725(11) 0.4012(4) 0.5906(2) 0.0256(11) Uani 1 1 d . . . . .
H24A H 0.4972 0.3436 0.5547 0.038 Uiso 1 1 calc R U . . .
H24B H 0.4890 0.3660 0.6279 0.038 Uiso 1 1 calc R U . . .
H24C H 0.5197 0.4289 0.6081 0.038 Uiso 1 1 calc R U . . .
C25 C 0.35003(10) 0.8550(4) 0.4176(2) 0.0191(10) Uani 1 1 d . . . . .
C26 C 0.33955(11) 0.9098(4) 0.4736(2) 0.0232(10) Uani 1 1 d . . . . .
C27 C 0.33415(11) 1.0289(4) 0.4733(2) 0.0276(12) Uani 1 1 d . . . . .
H27 H 0.3277 1.0632 0.5113 0.033 Uiso 1 1 calc R U . . .
C28 C 0.33784(12) 1.0987(4) 0.4194(2) 0.0312(12) Uani 1 1 d . . . . .
H28 H 0.3346 1.1800 0.4208 0.037 Uiso 1 1 calc R U . . .
C29 C 0.34642(11) 1.0472(4) 0.3636(2) 0.0260(11) Uani 1 1 d . . . . .
H29 H 0.3483 1.0941 0.3257 0.031 Uiso 1 1 calc R U . . .
C30 C 0.35244(11) 0.9287(4) 0.3611(2) 0.0218(10) Uani 1 1 d . . . . .
C31 C 0.33197(12) 0.8376(4) 0.5311(2) 0.0291(12) Uani 1 1 d . . . . .
H31 H 0.3424 0.7600 0.5296 0.035 Uiso 1 1 calc R U . . .
C32 C 0.34481(14) 0.8885(5) 0.6026(2) 0.0400(14) Uani 1 1 d . . . . .
H32A H 0.3681 0.9070 0.6086 0.060 Uiso 1 1 calc R U . . .
H32B H 0.3419 0.8320 0.6372 0.060 Uiso 1 1 calc R U . . .
H32C H 0.3326 0.9592 0.6077 0.060 Uiso 1 1 calc R U . . .
C33 C 0.29493(13) 0.8192(5) 0.5196(3) 0.0422(14) Uani 1 1 d . . . . .
H33A H 0.2841 0.8940 0.5206 0.063 Uiso 1 1 calc R U . . .
H33B H 0.2902 0.7693 0.5558 0.063 Uiso 1 1 calc R U . . .
H33C H 0.2868 0.7824 0.4751 0.063 Uiso 1 1 calc R U . . .
C34 C 0.35920(12) 0.8789(4) 0.2963(2) 0.0275(12) Uani 1 1 d . . . . .
H34 H 0.3655 0.7961 0.3061 0.033 Uiso 1 1 calc R U . . .
C35 C 0.32831(14) 0.8787(5) 0.2382(2) 0.0406(14) Uani 1 1 d . . . . .
H35A H 0.3331 0.8394 0.1982 0.061 Uiso 1 1 calc R U . . .
H35B H 0.3216 0.9587 0.2262 0.061 Uiso 1 1 calc R U . . .
H35C H 0.3106 0.8381 0.2533 0.061 Uiso 1 1 calc R U . . .
C36 C 0.38767(13) 0.9361(4) 0.2728(3) 0.0392(14) Uani 1 1 d . . . . .
H36A H 0.3915 0.8961 0.2322 0.059 Uiso 1 1 calc R U . . .
H36B H 0.4075 0.9314 0.3095 0.059 Uiso 1 1 calc R U . . .
H36C H 0.3824 1.0174 0.2618 0.059 Uiso 1 1 calc R U . . .
C37 C 0.33679(12) 0.3837(4) 0.3139(2) 0.0264(11) Uani 1 1 d . . . . .
H37 H 0.3529 0.3323 0.3384 0.032 Uiso 1 1 calc R U . . .
C38 C 0.31013(12) 0.3363(4) 0.2691(2) 0.0304(12) Uani 1 1 d . . . . .
H38 H 0.3081 0.2548 0.2635 0.037 Uiso 1 1 calc R U . . .
C39 C 0.28603(11) 0.4102(5) 0.2320(2) 0.0298(11) Uani 1 1 d . . . . .
C40 C 0.29153(12) 0.5292(4) 0.2415(2) 0.0305(12) Uani 1 1 d . . . . .
H40 H 0.2766 0.5830 0.2158 0.037 Uiso 1 1 calc R U . . .
C41 C 0.31816(11) 0.5676(4) 0.2874(2) 0.0257(11) Uani 1 1 d . . . . .
H41 H 0.3208 0.6488 0.2937 0.031 Uiso 1 1 calc R U . . .
C42 C 0.23371(13) 0.4516(6) 0.1540(3) 0.0574(19) Uani 1 1 d . . . . .
H42A H 0.2423 0.4971 0.1206 0.086 Uiso 1 1 calc R U . . .
H42B H 0.2277 0.5035 0.1879 0.086 Uiso 1 1 calc R U . . .
H42C H 0.2143 0.4086 0.1305 0.086 Uiso 1 1 calc R U . . .
C43 C 0.25280(16) 0.2473(6) 0.1813(3) 0.064(2) Uani 1 1 d . . . . .
H43A H 0.2310 0.2339 0.1525 0.096 Uiso 1 1 calc R U . . .
H43B H 0.2540 0.2132 0.2265 0.096 Uiso 1 1 calc R U . . .
H43C H 0.2693 0.2115 0.1601 0.096 Uiso 1 1 calc R U . . .
C44 C 0.5000 1.0738(9) 0.2500 0.089(3) Uani 1 2 d DS TU P . .
C45 C 0.5225(2) 0.9993(6) 0.2368(5) 0.112(2) Uani 1 1 d D U . . .
H45A H 0.5429 1.0320 0.2330 0.134 Uiso 1 1 calc R U . . .
C46 C 0.5194(3) 0.8751(6) 0.2275(5) 0.134(3) Uani 1 1 d D U . . .
H46 H 0.5334 0.8403 0.2018 0.161 Uiso 1 1 calc R U . . .
C47 C 0.5000 0.8064(11) 0.2500 0.124(4) Uani 1 2 d DS TU P . .
H47 H 0.5000 0.7242 0.2500 0.149 Uiso 1 2 calc R U P . .
C48 C 0.5000 1.1972(7) 0.2500 0.065(3) Uani 1 2 d S TU P . .
H48A H 0.4788 1.2254 0.2240 0.098 Uiso 0.5 1 calc R U P . .
H48B H 0.5175 1.2254 0.2289 0.098 Uiso 0.5 1 calc R U P . .
H48C H 0.5036 1.2254 0.2971 0.098 Uiso 0.5 1 calc R U P . .
N1 N 0.39442(9) 0.3621(3) 0.51882(18) 0.0218(9) Uani 1 1 d . . . . .
N2 N 0.36743(9) 0.4330(3) 0.49531(18) 0.0219(9) Uani 1 1 d . . . . .
N3 N 0.42217(9) 0.3650(3) 0.41676(18) 0.0191(8) Uani 1 1 d . . . . .
N4 N 0.41783(9) 0.4600(3) 0.37323(18) 0.0193(8) Uani 1 1 d . . . . .
N5 N 0.44533(9) 0.4875(3) 0.52178(17) 0.0178(8) Uani 1 1 d . . . . .
N6 N 0.43186(8) 0.5945(3) 0.50317(17) 0.0190(8) Uani 1 1 d . . . . .
N7 N 0.35767(9) 0.7399(3) 0.41810(17) 0.0213(8) Uani 1 1 d . . . . .
N8 N 0.34143(9) 0.4975(3) 0.32505(18) 0.0214(9) Uani 1 1 d . . . . .
N9 N 0.25883(11) 0.3701(4) 0.1884(2) 0.0428(12) Uani 1 1 d . . . . .
B1 B 0.42747(13) 0.3756(4) 0.4962(3) 0.0204(12) Uani 1 1 d . . . . .
H1 H 0.4427(8) 0.304(3) 0.5178(17) 0.002(9) Uiso 1 1 d . . . . .
Ho1 Ho 0.37957(2) 0.58445(2) 0.42086(2) 0.01765(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.358(5) . ?
C1 C2 1.362(7) . ?
C1 C8 1.487(7) . ?
C2 C3 1.399(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.358(5) . ?
C3 C4 1.508(7) . ?
C4 C5 1.518(6) . ?
C4 C6 1.522(6) . ?
C4 C7 1.547(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N4 1.341(5) . ?
C9 C10 1.384(6) . ?
C9 C12 1.509(6) . ?
C10 C11 1.376(6) . ?
C10 H10 0.9500 . ?
C11 N3 1.357(5) . ?
C11 C16 1.494(6) . ?
C12 C13 1.526(6) . ?
C12 C14 1.534(6) . ?
C12 C15 1.534(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N6 1.346(5) . ?
C17 C18 1.389(6) . ?
C17 C20 1.515(6) . ?
C18 C19 1.374(6) . ?
C18 H18 0.9500 . ?
C19 N5 1.361(5) . ?
C19 C24 1.487(6) . ?
C20 C21 1.520(6) . ?
C20 C23 1.536(6) . ?
C20 C22 1.540(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N7 1.367(5) . ?
C25 C30 1.439(6) . ?
C25 C26 1.439(6) . ?
C26 C27 1.394(6) . ?
C26 C31 1.512(6) . ?
C27 C28 1.384(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(6) . ?
C29 H29 0.9500 . ?
C30 C34 1.504(6) . ?
C31 C33 1.530(7) . ?
C31 C32 1.534(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.523(7) . ?
C34 C35 1.538(7) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N8 1.341(6) . ?
C37 C38 1.382(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(7) . ?
C38 H38 0.9500 . ?
C39 N9 1.355(6) . ?
C39 C40 1.400(7) . ?
C40 C41 1.354(6) . ?
C40 H40 0.9500 . ?
C41 N8 1.360(5) . ?
C41 H41 0.9500 . ?
C42 N9 1.465(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N9 1.443(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.344(8) . ?
C44 C45 1.344(8) 2_655 ?
C44 C48 1.426(12) . ?
C45 C46 1.449(8) . ?
C45 H45A 0.9500 . ?
C46 C47 1.287(8) . ?
C46 C46 2.02(2) 2_655 ?
C46 H46 0.9500 . ?
C47 C46 1.287(8) 2_655 ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N1 N2 1.390(5) . ?
N1 B1 1.555(6) . ?
N2 Ho1 2.426(4) . ?
N3 N4 1.389(5) . ?
N3 B1 1.563(6) . ?
N4 Ho1 2.492(4) . ?
N5 N6 1.376(5) . ?
N5 B1 1.525(6) . ?
N6 Ho1 2.436(3) . ?
N7 Ho1 2.012(4) . ?
N8 Ho1 2.429(4) . ?
B1 H1 1.08(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 107.9(4) . . ?
N1 C1 C8 123.5(5) . . ?
C2 C1 C8 128.5(4) . . ?
C1 C2 C3 107.4(4) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
N2 C3 C2 108.9(4) . . ?
N2 C3 C4 124.0(4) . . ?
C2 C3 C4 127.1(4) . . ?
C3 C4 C5 113.6(4) . . ?
C3 C4 C6 108.1(4) . . ?
C5 C4 C6 110.1(4) . . ?
C3 C4 C7 108.7(4) . . ?
C5 C4 C7 108.0(4) . . ?
C6 C4 C7 108.3(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 110.4(4) . . ?
N4 C9 C12 122.2(4) . . ?
C10 C9 C12 127.4(4) . . ?
C11 C10 C9 106.6(4) . . ?
C11 C10 H10 126.7 . . ?
C9 C10 H10 126.7 . . ?
N3 C11 C10 107.5(4) . . ?
N3 C11 C16 123.5(4) . . ?
C10 C11 C16 129.0(4) . . ?
C9 C12 C13 109.2(4) . . ?
C9 C12 C14 110.1(4) . . ?
C13 C12 C14 108.4(4) . . ?
C9 C12 C15 111.6(4) . . ?
C13 C12 C15 108.9(4) . . ?
C14 C12 C15 108.5(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 109.5(4) . . ?
N6 C17 C20 121.7(4) . . ?
C18 C17 C20 128.7(4) . . ?
C19 C18 C17 106.9(4) . . ?
C19 C18 H18 126.5 . . ?
C17 C18 H18 126.5 . . ?
N5 C19 C18 107.2(4) . . ?
N5 C19 C24 123.5(4) . . ?
C18 C19 C24 129.3(4) . . ?
C17 C20 C21 109.3(4) . . ?
C17 C20 C23 109.4(4) . . ?
C21 C20 C23 109.7(4) . . ?
C17 C20 C22 110.3(4) . . ?
C21 C20 C22 110.1(4) . . ?
C23 C20 C22 108.0(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C30 121.7(4) . . ?
N7 C25 C26 122.2(4) . . ?
C30 C25 C26 116.1(4) . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 C31 119.2(4) . . ?
C25 C26 C31 120.1(4) . . ?
C28 C27 C26 122.2(4) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C29 C28 C27 118.3(4) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C28 C29 C30 122.2(4) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C25 120.6(4) . . ?
C29 C30 C34 118.5(4) . . ?
C25 C30 C34 120.8(4) . . ?
C26 C31 C33 109.7(4) . . ?
C26 C31 C32 114.3(4) . . ?
C33 C31 C32 109.2(4) . . ?
C26 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 114.1(4) . . ?
C30 C34 C35 111.6(4) . . ?
C36 C34 C35 110.5(4) . . ?
C30 C34 H34 106.7 . . ?
C36 C34 H34 106.7 . . ?
C35 C34 H34 106.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 C38 124.3(5) . . ?
N8 C37 H37 117.8 . . ?
C38 C37 H37 117.8 . . ?
C37 C38 C39 119.1(5) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
N9 C39 C40 120.9(5) . . ?
N9 C39 C38 122.5(5) . . ?
C40 C39 C38 116.6(4) . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 N8 124.3(5) . . ?
C40 C41 H41 117.8 . . ?
N8 C41 H41 117.8 . . ?
N9 C42 H42A 109.5 . . ?
N9 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N9 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N9 C43 H43A 109.5 . . ?
N9 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N9 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C45 100.4(11) . 2_655 ?
C45 C44 C48 129.8(5) . . ?
C45 C44 C48 129.8(5) 2_655 . ?
C44 C45 C46 127.8(9) . . ?
C44 C45 H45A 116.1 . . ?
C46 C45 H45A 116.1 . . ?
C47 C46 C45 127.7(10) . . ?
C47 C46 C46 38.1(7) . 2_655 ?
C45 C46 C46 90.0(5) . 2_655 ?
C47 C46 H46 116.2 . . ?
C45 C46 H46 116.2 . . ?
C46 C46 H46 153.2 2_655 . ?
C46 C47 C46 103.8(13) . 2_655 ?
C46 C47 H47 128.1 . . ?
C46 C47 H47 128.1 2_655 . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C1 N1 N2 109.6(4) . . ?
C1 N1 B1 127.0(4) . . ?
N2 N1 B1 123.3(3) . . ?
C3 N2 N1 106.2(3) . . ?
C3 N2 Ho1 142.1(3) . . ?
N1 N2 Ho1 111.7(2) . . ?
C11 N3 N4 109.7(3) . . ?
C11 N3 B1 126.6(4) . . ?
N4 N3 B1 123.2(3) . . ?
C9 N4 N3 105.9(3) . . ?
C9 N4 Ho1 135.8(3) . . ?
N3 N4 Ho1 102.8(2) . . ?
C19 N5 N6 109.8(3) . . ?
C19 N5 B1 128.2(4) . . ?
N6 N5 B1 122.0(4) . . ?
C17 N6 N5 106.5(3) . . ?
C17 N6 Ho1 139.8(3) . . ?
N5 N6 Ho1 113.2(3) . . ?
C25 N7 Ho1 166.7(3) . . ?
C37 N8 C41 115.5(4) . . ?
C37 N8 Ho1 125.7(3) . . ?
C41 N8 Ho1 117.3(3) . . ?
C39 N9 C43 120.2(5) . . ?
C39 N9 C42 119.8(5) . . ?
C43 N9 C42 119.6(5) . . ?
N5 B1 N1 112.8(4) . . ?
N5 B1 N3 111.0(4) . . ?
N1 B1 N3 110.7(4) . . ?
N5 B1 H1 108.3(19) . . ?
N1 B1 H1 106.9(19) . . ?
N3 B1 H1 106.8(18) . . ?
N7 Ho1 N2 120.38(13) . . ?
N7 Ho1 N8 97.56(13) . . ?
N2 Ho1 N8 89.92(12) . . ?
N7 Ho1 N6 108.14(13) . . ?
N2 Ho1 N6 84.01(12) . . ?
N8 Ho1 N6 153.09(12) . . ?
N7 Ho1 N4 146.25(13) . . ?
N2 Ho1 N4 93.34(12) . . ?
N8 Ho1 N4 79.83(12) . . ?
N6 Ho1 N4 74.40(12) . . ?

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
N1 C1 C2 C3 0.0(5) . . . . ?
C8 C1 C2 C3 -177.9(4) . . . . ?
C1 C2 C3 N2 -0.2(5) . . . . ?
C1 C2 C3 C4 -178.0(4) . . . . ?
N2 C3 C4 C5 25.0(6) . . . . ?
C2 C3 C4 C5 -157.4(4) . . . . ?
N2 C3 C4 C6 -97.5(5) . . . . ?
C2 C3 C4 C6 80.1(6) . . . . ?
N2 C3 C4 C7 145.2(4) . . . . ?
C2 C3 C4 C7 -37.2(6) . . . . ?
N4 C9 C10 C11 -0.3(5) . . . . ?
C12 C9 C10 C11 178.5(4) . . . . ?
C9 C10 C11 N3 -0.5(5) . . . . ?
C9 C10 C11 C16 178.5(4) . . . . ?
N4 C9 C12 C13 113.4(5) . . . . ?
C10 C9 C12 C13 -65.4(6) . . . . ?
N4 C9 C12 C14 -127.7(4) . . . . ?
C10 C9 C12 C14 53.5(6) . . . . ?
N4 C9 C12 C15 -7.1(6) . . . . ?
C10 C9 C12 C15 174.1(4) . . . . ?
N6 C17 C18 C19 0.5(5) . . . . ?
C20 C17 C18 C19 -177.7(4) . . . . ?
C17 C18 C19 N5 -0.5(5) . . . . ?
C17 C18 C19 C24 179.7(4) . . . . ?
N6 C17 C20 C21 69.4(5) . . . . ?
C18 C17 C20 C21 -112.6(5) . . . . ?
N6 C17 C20 C23 -170.5(4) . . . . ?
C18 C17 C20 C23 7.6(7) . . . . ?
N6 C17 C20 C22 -51.8(6) . . . . ?
C18 C17 C20 C22 126.3(5) . . . . ?
N7 C25 C26 C27 175.6(4) . . . . ?
C30 C25 C26 C27 -3.7(6) . . . . ?
N7 C25 C26 C31 -8.8(6) . . . . ?
C30 C25 C26 C31 172.0(4) . . . . ?
C25 C26 C27 C28 1.4(7) . . . . ?
C31 C26 C27 C28 -174.3(4) . . . . ?
C26 C27 C28 C29 1.6(7) . . . . ?
C27 C28 C29 C30 -2.1(7) . . . . ?
C28 C29 C30 C25 -0.3(7) . . . . ?
C28 C29 C30 C34 175.6(4) . . . . ?
N7 C25 C30 C29 -176.1(4) . . . . ?
C26 C25 C30 C29 3.2(6) . . . . ?
N7 C25 C30 C34 8.1(6) . . . . ?
C26 C25 C30 C34 -172.6(4) . . . . ?
C27 C26 C31 C33 76.9(5) . . . . ?
C25 C26 C31 C33 -98.8(5) . . . . ?
C27 C26 C31 C32 -46.1(6) . . . . ?
C25 C26 C31 C32 138.2(4) . . . . ?
C29 C30 C34 C36 55.9(6) . . . . ?
C25 C30 C34 C36 -128.2(5) . . . . ?
C29 C30 C34 C35 -70.3(5) . . . . ?
C25 C30 C34 C35 105.6(5) . . . . ?
N8 C37 C38 C39 0.3(7) . . . . ?
C37 C38 C39 N9 -178.4(4) . . . . ?
C37 C38 C39 C40 2.3(7) . . . . ?
N9 C39 C40 C41 177.3(4) . . . . ?
C38 C39 C40 C41 -3.3(7) . . . . ?
C39 C40 C41 N8 2.1(7) . . . . ?
C45 C44 C45 C46 9.9(7) 2_655 . . . ?
C48 C44 C45 C46 -170.1(7) . . . . ?
C44 C45 C46 C47 -23.7(18) . . . . ?
C44 C45 C46 C46 -17.5(13) . . . 2_655 ?
C45 C46 C47 C46 10.1(8) . . . 2_655 ?
C2 C1 N1 N2 0.1(5) . . . . ?
C8 C1 N1 N2 178.2(4) . . . . ?
C2 C1 N1 B1 -177.5(4) . . . . ?
C8 C1 N1 B1 0.6(7) . . . . ?
C2 C3 N2 N1 0.2(5) . . . . ?
C4 C3 N2 N1 178.2(4) . . . . ?
C2 C3 N2 Ho1 -178.6(3) . . . . ?
C4 C3 N2 Ho1 -0.6(7) . . . . ?
C1 N1 N2 C3 -0.2(5) . . . . ?
B1 N1 N2 C3 177.5(4) . . . . ?
C1 N1 N2 Ho1 179.0(3) . . . . ?
B1 N1 N2 Ho1 -3.3(5) . . . . ?
C10 C11 N3 N4 1.2(5) . . . . ?
C16 C11 N3 N4 -177.9(4) . . . . ?
C10 C11 N3 B1 -170.9(4) . . . . ?
C16 C11 N3 B1 10.0(7) . . . . ?
C10 C9 N4 N3 1.0(5) . . . . ?
C12 C9 N4 N3 -177.9(4) . . . . ?
C10 C9 N4 Ho1 -127.5(4) . . . . ?
C12 C9 N4 Ho1 53.5(6) . . . . ?
C11 N3 N4 C9 -1.4(5) . . . . ?
B1 N3 N4 C9 171.1(4) . . . . ?
C11 N3 N4 Ho1 144.7(3) . . . . ?
B1 N3 N4 Ho1 -42.9(4) . . . . ?
C18 C19 N5 N6 0.2(5) . . . . ?
C24 C19 N5 N6 -179.9(4) . . . . ?
C18 C19 N5 B1 177.5(4) . . . . ?
C24 C19 N5 B1 -2.7(7) . . . . ?
C18 C17 N6 N5 -0.4(5) . . . . ?
C20 C17 N6 N5 178.0(4) . . . . ?
C18 C17 N6 Ho1 -171.0(3) . . . . ?
C20 C17 N6 Ho1 7.4(7) . . . . ?
C19 N5 N6 C17 0.1(4) . . . . ?
B1 N5 N6 C17 -177.3(4) . . . . ?
C19 N5 N6 Ho1 173.5(3) . . . . ?
B1 N5 N6 Ho1 -3.9(5) . . . . ?
C30 C25 N7 Ho1 68.9(15) . . . . ?
C26 C25 N7 Ho1 -110.3(13) . . . . ?
C38 C37 N8 C41 -1.7(7) . . . . ?
C38 C37 N8 Ho1 164.1(3) . . . . ?
C40 C41 N8 C37 0.5(7) . . . . ?
C40 C41 N8 Ho1 -166.5(4) . . . . ?
C40 C39 N9 C43 -177.3(5) . . . . ?
C38 C39 N9 C43 3.4(7) . . . . ?
C40 C39 N9 C42 -4.0(7) . . . . ?
C38 C39 N9 C42 176.6(5) . . . . ?
C19 N5 B1 N1 121.6(5) . . . . ?
N6 N5 B1 N1 -61.5(5) . . . . ?
C19 N5 B1 N3 -113.5(5) . . . . ?
N6 N5 B1 N3 63.4(5) . . . . ?
C1 N1 B1 N5 -115.4(5) . . . . ?
N2 N1 B1 N5 67.3(5) . . . . ?
C1 N1 B1 N3 119.5(5) . . . . ?
N2 N1 B1 N3 -57.8(5) . . . . ?
C11 N3 B1 N5 139.9(4) . . . . ?
N4 N3 B1 N5 -31.2(6) . . . . ?
C11 N3 B1 N1 -94.0(5) . . . . ?
N4 N3 B1 N1 94.9(4) . . . . ?

_refine_diff_density_max         1.943
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.145



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

data_9-Dy_mo_TR142b_0m_sq_H
_database_code_depnum_ccdc_archive 'CCDC 2312221'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H72 B2 Dy N7'
_chemical_formula_weight         883.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   42.723(6)
_cell_length_b                   10.3005(13)
_cell_length_c                   21.324(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.449(2)
_cell_angle_gamma                90
_cell_volume                     9384(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    504
_cell_measurement_theta_min      2.261
_cell_measurement_theta_max      23.99

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             3688
_exptl_transmission_factor_min   0.6182
_exptl_transmission_factor_max   0.7365
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    1.628
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49937
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         27.128
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10376
_reflns_number_gt                8009
_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.
;

_vrf_PLAT973_9-Dy_mo_TR142b_0m_sq_H 
;
PROBLEM: Check Calcd Positive Resid. Density on       Dy1       1.87 eA-3  
RESPONSE: Probably due to difficulties in/inefficient absorption correction.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10376
_refine_ls_number_parameters     518
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.35500(2) 0.40900(2) 0.56085(2) 0.01334(6) Uani 1 1 d . . . . .
H1AA H 0.3208(7) 0.467(3) 0.6298(14) 0.011(8) Uiso 1 1 d . . . . .
C1 C 0.40883(8) 0.6235(3) 0.63699(16) 0.0164(7) Uani 1 1 d . . . . .
C2 C 0.44072(8) 0.6137(3) 0.64965(17) 0.0204(8) Uani 1 1 d . . . . .
H2 H 0.454705 0.683037 0.658698 0.024 Uiso 1 1 calc R U . . .
C3 C 0.44798(8) 0.4847(3) 0.64651(16) 0.0176(8) Uani 1 1 d . . . . .
C4 C 0.38918(8) 0.7459(3) 0.64027(16) 0.0178(8) Uani 1 1 d . . . . .
C5 C 0.38417(10) 0.8044(4) 0.57493(18) 0.0289(9) Uani 1 1 d . . . . .
H5A H 0.404422 0.814127 0.554171 0.043 Uiso 1 1 calc R U . . .
H5B H 0.374196 0.889709 0.578841 0.043 Uiso 1 1 calc R U . . .
H5C H 0.370690 0.746991 0.549972 0.043 Uiso 1 1 calc R U . . .
C6 C 0.35816(8) 0.7187(4) 0.67141(18) 0.0259(9) Uani 1 1 d . . . . .
H6A H 0.346169 0.799501 0.674579 0.039 Uiso 1 1 calc R U . . .
H6B H 0.361903 0.683435 0.713495 0.039 Uiso 1 1 calc R U . . .
H6C H 0.346323 0.655556 0.646343 0.039 Uiso 1 1 calc R U . . .
C7 C 0.40674(9) 0.8464(4) 0.6799(2) 0.0329(10) Uani 1 1 d . . . . .
H7A H 0.426621 0.867845 0.659785 0.049 Uiso 1 1 calc R U . . .
H7B H 0.410867 0.810686 0.721778 0.049 Uiso 1 1 calc R U . . .
H7C H 0.393982 0.925049 0.683617 0.049 Uiso 1 1 calc R U . . .
C8 C 0.47867(8) 0.4206(4) 0.66047(19) 0.0251(9) Uani 1 1 d . . . . .
H8A H 0.484337 0.363823 0.625481 0.038 Uiso 1 1 calc R U . . .
H8B H 0.476926 0.369006 0.698888 0.038 Uiso 1 1 calc R U . . .
H8C H 0.494864 0.487070 0.666182 0.038 Uiso 1 1 calc R U . . .
C9 C 0.33866(8) 0.1908(3) 0.67920(16) 0.0150(7) Uani 1 1 d . . . . .
C10 C 0.35401(8) 0.1395(3) 0.73179(17) 0.0185(8) Uani 1 1 d . . . . .
H10 H 0.344712 0.093998 0.765628 0.022 Uiso 1 1 calc R U . . .
C11 C 0.38526(8) 0.1680(3) 0.72477(16) 0.0162(7) Uani 1 1 d . . . . .
C12 C 0.30485(8) 0.1768(3) 0.65866(16) 0.0164(7) Uani 1 1 d . . . . .
C13 C 0.29732(8) 0.2655(3) 0.60244(15) 0.0162(7) Uani 1 1 d . . . . .
H13A H 0.276597 0.237795 0.586253 0.019 Uiso 1 1 calc R U . . .
H13B H 0.312673 0.243639 0.569545 0.019 Uiso 1 1 calc R U . . .
C14 C 0.30035(8) 0.0345(3) 0.63857(18) 0.0222(8) Uani 1 1 d . . . . .
H14A H 0.278476 0.020306 0.626201 0.033 Uiso 1 1 calc R U . . .
H14B H 0.305726 -0.022896 0.673706 0.033 Uiso 1 1 calc R U . . .
H14C H 0.313988 0.015310 0.603000 0.033 Uiso 1 1 calc R U . . .
C15 C 0.28283(8) 0.2023(4) 0.71393(16) 0.0212(8) Uani 1 1 d . . . . .
H15A H 0.261059 0.198340 0.699256 0.032 Uiso 1 1 calc R U . . .
H15B H 0.287124 0.288464 0.731448 0.032 Uiso 1 1 calc R U . . .
H15C H 0.286271 0.136241 0.746354 0.032 Uiso 1 1 calc R U . . .
C16 C 0.41207(9) 0.1395(4) 0.76739(17) 0.0220(8) Uani 1 1 d . . . . .
H16A H 0.427617 0.087446 0.745089 0.033 Uiso 1 1 calc R U . . .
H16B H 0.404626 0.091245 0.803950 0.033 Uiso 1 1 calc R U . . .
H16C H 0.421644 0.221219 0.781238 0.033 Uiso 1 1 calc R U . . .
C17 C 0.39351(8) 0.1548(3) 0.47717(16) 0.0171(7) Uani 1 1 d . . . . .
C18 C 0.42062(8) 0.0804(3) 0.48470(17) 0.0208(8) Uani 1 1 d . . . . .
H18 H 0.428349 0.016615 0.456600 0.025 Uiso 1 1 calc R U . . .
C19 C 0.43386(8) 0.1175(3) 0.54062(17) 0.0193(8) Uani 1 1 d . . . . .
C20 C 0.36959(8) 0.1420(3) 0.42506(16) 0.0183(8) Uani 1 1 d . . . . .
C21 C 0.35883(9) -0.0009(3) 0.42231(17) 0.0246(9) Uani 1 1 d . . . . .
H21A H 0.343637 -0.011858 0.388050 0.037 Uiso 1 1 calc R U . . .
H21B H 0.349074 -0.024628 0.462133 0.037 Uiso 1 1 calc R U . . .
H21C H 0.376966 -0.057028 0.414984 0.037 Uiso 1 1 calc R U . . .
C22 C 0.34140(8) 0.2284(4) 0.43549(16) 0.0202(8) Uani 1 1 d . . . . .
H22A H 0.348021 0.319448 0.435916 0.030 Uiso 1 1 calc R U . . .
H22B H 0.331791 0.206636 0.475730 0.030 Uiso 1 1 calc R U . . .
H22C H 0.326137 0.214846 0.401558 0.030 Uiso 1 1 calc R U . . .
C23 C 0.38492(9) 0.1783(4) 0.36244(17) 0.0242(8) Uani 1 1 d . . . . .
H23A H 0.369849 0.165374 0.328129 0.036 Uiso 1 1 calc R U . . .
H23B H 0.403272 0.123094 0.355693 0.036 Uiso 1 1 calc R U . . .
H23C H 0.391417 0.269518 0.363600 0.036 Uiso 1 1 calc R U . . .
C24 C 0.46362(8) 0.0705(4) 0.57023(19) 0.0265(9) Uani 1 1 d . . . . .
H24A H 0.471996 -0.001834 0.545692 0.040 Uiso 1 1 calc R U . . .
H24B H 0.459463 0.041248 0.613087 0.040 Uiso 1 1 calc R U . . .
H24C H 0.478915 0.141439 0.571306 0.040 Uiso 1 1 calc R U . . .
C25 C 0.38107(8) 0.5306(3) 0.41883(16) 0.0157(7) Uani 1 1 d . . . . .
C26 C 0.41395(8) 0.5223(3) 0.41427(16) 0.0173(7) Uani 1 1 d . . . . .
C27 C 0.42752(8) 0.5149(4) 0.35523(17) 0.0219(8) Uani 1 1 d . . . . .
H27 H 0.449623 0.507526 0.352327 0.026 Uiso 1 1 calc R U . . .
C28 C 0.40995(9) 0.5178(4) 0.30109(17) 0.0229(8) Uani 1 1 d . . . . .
H28 H 0.419798 0.511639 0.261406 0.028 Uiso 1 1 calc R U . . .
C29 C 0.37782(9) 0.5297(3) 0.30486(17) 0.0218(8) Uani 1 1 d . . . . .
H29 H 0.365721 0.534557 0.267362 0.026 Uiso 1 1 calc R U . . .
C30 C 0.36292(8) 0.5347(3) 0.36214(16) 0.0164(7) Uani 1 1 d . . . . .
C31 C 0.43496(8) 0.5311(4) 0.47186(17) 0.0220(8) Uani 1 1 d . . . . .
H31 H 0.421408 0.522472 0.509653 0.026 Uiso 1 1 calc R U . . .
C32 C 0.45042(9) 0.6647(4) 0.47450(19) 0.0286(9) Uani 1 1 d . . . . .
H32A H 0.464688 0.674212 0.439028 0.043 Uiso 1 1 calc R U . . .
H32B H 0.462218 0.673387 0.513874 0.043 Uiso 1 1 calc R U . . .
H32C H 0.434283 0.732170 0.472281 0.043 Uiso 1 1 calc R U . . .
C33 C 0.45931(8) 0.4230(4) 0.47453(18) 0.0248(9) Uani 1 1 d . . . . .
H33A H 0.448803 0.338617 0.471417 0.037 Uiso 1 1 calc R U . . .
H33B H 0.470894 0.427993 0.514301 0.037 Uiso 1 1 calc R U . . .
H33C H 0.473877 0.432789 0.439573 0.037 Uiso 1 1 calc R U . . .
C34 C 0.32747(8) 0.5461(4) 0.36470(17) 0.0204(8) Uani 1 1 d . . . . .
H34 H 0.320471 0.502654 0.404104 0.025 Uiso 1 1 calc R U . . .
C35 C 0.31810(9) 0.6897(4) 0.36912(18) 0.0253(9) Uani 1 1 d . . . . .
H35A H 0.323779 0.734284 0.330247 0.038 Uiso 1 1 calc R U . . .
H35B H 0.329072 0.730112 0.404598 0.038 Uiso 1 1 calc R U . . .
H35C H 0.295447 0.696236 0.375327 0.038 Uiso 1 1 calc R U . . .
C36 C 0.31022(9) 0.4806(4) 0.30966(18) 0.0271(9) Uani 1 1 d . . . . .
H36A H 0.315729 0.524206 0.270424 0.041 Uiso 1 1 calc R U . . .
H36B H 0.287575 0.486713 0.316055 0.041 Uiso 1 1 calc R U . . .
H36C H 0.316347 0.389027 0.307406 0.041 Uiso 1 1 calc R U . . .
C37 C 0.29370(8) 0.4898(3) 0.53574(16) 0.0160(7) Uani 1 1 d D . . . .
H37 H 0.3088(7) 0.463(3) 0.5070(13) 0.019 Uiso 1 1 d D U . . .
C38 C 0.29759(8) 0.6390(3) 0.53838(17) 0.0193(8) Uani 1 1 d . . . . .
H38A H 0.319335 0.659305 0.551415 0.023 Uiso 1 1 calc R U . . .
H38B H 0.294397 0.674579 0.495670 0.023 Uiso 1 1 calc R U . . .
C39 C 0.27515(8) 0.7073(3) 0.58299(17) 0.0211(8) Uani 1 1 d . . . . .
H39A H 0.254407 0.714201 0.562250 0.025 Uiso 1 1 calc R U . . .
H39B H 0.282875 0.796590 0.590530 0.025 Uiso 1 1 calc R U . . .
C40 C 0.27105(8) 0.6397(4) 0.64644(17) 0.0202(8) Uani 1 1 d . . . . .
H40A H 0.252521 0.677246 0.667351 0.024 Uiso 1 1 calc R U . . .
H40B H 0.289558 0.659129 0.673044 0.024 Uiso 1 1 calc R U . . .
C41 C 0.26696(8) 0.4919(3) 0.64303(16) 0.0190(8) Uani 1 1 d . . . . .
H41 H 0.267138 0.457874 0.686949 0.023 Uiso 1 1 calc R U . . .
C42 C 0.26259(8) 0.4466(4) 0.50437(17) 0.0199(8) Uani 1 1 d . . . . .
H42A H 0.260805 0.489594 0.462966 0.024 Uiso 1 1 calc R U . . .
H42B H 0.263512 0.351858 0.496941 0.024 Uiso 1 1 calc R U . . .
C43 C 0.23311(8) 0.4767(4) 0.54179(17) 0.0234(8) Uani 1 1 d . . . . .
H43A H 0.227704 0.569304 0.535682 0.028 Uiso 1 1 calc R U . . .
H43B H 0.215617 0.424321 0.524543 0.028 Uiso 1 1 calc R U . . .
C44 C 0.23586(8) 0.4500(4) 0.61206(17) 0.0217(8) Uani 1 1 d . . . . .
H44A H 0.233034 0.355726 0.619055 0.026 Uiso 1 1 calc R U . . .
H44B H 0.218523 0.495287 0.633480 0.026 Uiso 1 1 calc R U . . .
B1 B 0.41796(9) 0.2688(4) 0.63302(19) 0.0174(8) Uani 1 1 d . . . . .
H1 H 0.4389(8) 0.219(3) 0.6585(15) 0.017(9) Uiso 1 1 d . . . . .
B2 B 0.29628(9) 0.4262(4) 0.60638(19) 0.0157(8) Uani 1 1 d . . . . .
N1 N 0.42177(6) 0.4182(3) 0.63177(13) 0.0142(6) Uani 1 1 d . . . . .
N2 N 0.39696(6) 0.5043(3) 0.62504(13) 0.0159(6) Uani 1 1 d . . . . .
N3 N 0.38838(6) 0.2322(3) 0.66985(13) 0.0156(6) Uani 1 1 d . . . . .
N4 N 0.35950(6) 0.2484(3) 0.64226(13) 0.0151(6) Uani 1 1 d . . . . .
N5 N 0.41557(6) 0.2111(3) 0.56615(13) 0.0172(6) Uani 1 1 d . . . . .
N6 N 0.39040(6) 0.2351(3) 0.52616(13) 0.0150(6) Uani 1 1 d . . . . .
N7 N 0.36631(6) 0.5318(3) 0.47751(13) 0.0158(6) Uani 1 1 d D . . . .
H7 H 0.3477(5) 0.571(3) 0.4746(17) 0.021(10) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N7 2.237(3) . ?
Dy1 N4 2.405(3) . ?
Dy1 N2 2.452(3) . ?
Dy1 N6 2.461(3) . ?
Dy1 B2 2.703(4) . ?
Dy1 C37 2.796(3) . ?
Dy1 C13 3.013(3) . ?
Dy1 H1AA 2.17(3) . ?
Dy1 H37 2.34(3) . ?
Dy1 H7 2.50(3) . ?
C1 N2 1.351(4) . ?
C1 C2 1.391(5) . ?
C1 C4 1.516(5) . ?
C2 C3 1.366(5) . ?
C2 H2 0.9500 . ?
C3 N1 1.348(4) . ?
C3 C8 1.496(5) . ?
C4 C6 1.513(5) . ?
C4 C7 1.530(5) . ?
C4 C5 1.532(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N4 1.332(4) . ?
C9 C10 1.399(5) . ?
C9 C12 1.513(4) . ?
C10 C11 1.376(5) . ?
C10 H10 0.9500 . ?
C11 N3 1.352(4) . ?
C11 C16 1.486(5) . ?
C12 C15 1.536(5) . ?
C12 C14 1.539(5) . ?
C12 C13 1.539(5) . ?
C13 B2 1.658(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N6 1.340(4) . ?
C17 C18 1.397(5) . ?
C17 C20 1.509(5) . ?
C18 C19 1.370(5) . ?
C18 H18 0.9500 . ?
C19 N5 1.358(4) . ?
C19 C24 1.496(5) . ?
C20 C22 1.515(5) . ?
C20 C23 1.538(5) . ?
C20 C21 1.544(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N7 1.406(4) . ?
C25 C26 1.411(5) . ?
C25 C30 1.432(5) . ?
C26 C27 1.392(5) . ?
C26 C31 1.518(5) . ?
C27 C28 1.372(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 C34 1.520(5) . ?
C31 C33 1.525(5) . ?
C31 C32 1.527(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.535(5) . ?
C34 C36 1.537(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.547(5) . ?
C37 C42 1.548(5) . ?
C37 B2 1.645(5) . ?
C37 H37 0.936(18) . ?
C38 C39 1.527(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.533(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.534(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C44 1.541(5) . ?
C41 B2 1.629(5) . ?
C41 H41 1.0000 . ?
C42 C43 1.528(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.527(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
B1 N3 1.540(5) . ?
B1 N1 1.547(5) . ?
B1 N5 1.547(5) . ?
B1 H1 1.16(3) . ?
B2 H1AA 1.23(3) . ?
N1 N2 1.389(4) . ?
N3 N4 1.373(4) . ?
N5 N6 1.389(4) . ?
N7 H7 0.894(18) . ?

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
N7 Dy1 N4 161.07(10) . . ?
N7 Dy1 N2 93.18(10) . . ?
N4 Dy1 N2 79.55(9) . . ?
N7 Dy1 N6 92.04(10) . . ?
N4 Dy1 N6 70.77(9) . . ?
N2 Dy1 N6 90.63(9) . . ?
N7 Dy1 B2 117.06(11) . . ?
N4 Dy1 B2 81.66(10) . . ?
N2 Dy1 B2 116.73(10) . . ?
N6 Dy1 B2 136.87(11) . . ?
N7 Dy1 C37 83.54(10) . . ?
N4 Dy1 C37 114.35(10) . . ?
N2 Dy1 C37 131.86(10) . . ?
N6 Dy1 C37 137.37(10) . . ?
B2 Dy1 C37 34.76(11) . . ?
N7 Dy1 C13 133.90(9) . . ?
N4 Dy1 C13 60.72(9) . . ?
N2 Dy1 C13 128.91(9) . . ?
N6 Dy1 C13 103.73(9) . . ?
B2 Dy1 C13 33.17(10) . . ?
C37 Dy1 C13 55.61(10) . . ?
N7 Dy1 H1AA 122.4(8) . . ?
N4 Dy1 H1AA 75.5(8) . . ?
N2 Dy1 H1AA 90.3(8) . . ?
N6 Dy1 H1AA 145.4(8) . . ?
B2 Dy1 H1AA 26.4(8) . . ?
C37 Dy1 H1AA 54.0(8) . . ?
C13 Dy1 H1AA 51.4(8) . . ?
N7 Dy1 H37 70.4(7) . . ?
N4 Dy1 H37 125.3(8) . . ?
N2 Dy1 H37 142.1(8) . . ?
N6 Dy1 H37 122.8(7) . . ?
B2 Dy1 H37 51.6(6) . . ?
C37 Dy1 H37 18.4(5) . . ?
C13 Dy1 H37 64.6(8) . . ?
H1AA Dy1 H37 72.4(10) . . ?
N7 Dy1 H7 20.8(5) . . ?
N4 Dy1 H7 177.1(7) . . ?
N2 Dy1 H7 103.2(8) . . ?
N6 Dy1 H7 109.8(6) . . ?
B2 Dy1 H7 96.3(5) . . ?
C37 Dy1 H7 63.3(6) . . ?
C13 Dy1 H7 116.6(6) . . ?
H1AA Dy1 H7 103.6(10) . . ?
H37 Dy1 H7 51.9(10) . . ?
N2 C1 C2 109.6(3) . . ?
N2 C1 C4 123.8(3) . . ?
C2 C1 C4 126.4(3) . . ?
C3 C2 C1 106.5(3) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
N1 C3 C2 108.5(3) . . ?
N1 C3 C8 123.2(3) . . ?
C2 C3 C8 128.2(3) . . ?
C6 C4 C1 110.7(3) . . ?
C6 C4 C7 108.1(3) . . ?
C1 C4 C7 108.6(3) . . ?
C6 C4 C5 110.8(3) . . ?
C1 C4 C5 111.0(3) . . ?
C7 C4 C5 107.5(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 109.3(3) . . ?
N4 C9 C12 120.8(3) . . ?
C10 C9 C12 129.5(3) . . ?
C11 C10 C9 106.3(3) . . ?
C11 C10 H10 126.8 . . ?
C9 C10 H10 126.8 . . ?
N3 C11 C10 107.5(3) . . ?
N3 C11 C16 123.0(3) . . ?
C10 C11 C16 129.5(3) . . ?
C9 C12 C15 110.5(3) . . ?
C9 C12 C14 106.8(3) . . ?
C15 C12 C14 107.5(3) . . ?
C9 C12 C13 111.2(3) . . ?
C15 C12 C13 111.7(3) . . ?
C14 C12 C13 108.9(3) . . ?
C12 C13 B2 124.0(3) . . ?
C12 C13 Dy1 110.7(2) . . ?
B2 C13 Dy1 63.10(17) . . ?
C12 C13 H13A 106.3 . . ?
B2 C13 H13A 106.3 . . ?
Dy1 C13 H13A 140.4 . . ?
C12 C13 H13B 106.3 . . ?
B2 C13 H13B 106.3 . . ?
Dy1 C13 H13B 49.9 . . ?
H13A C13 H13B 106.4 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 109.7(3) . . ?
N6 C17 C20 123.8(3) . . ?
C18 C17 C20 126.4(3) . . ?
C19 C18 C17 106.4(3) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
N5 C19 C18 108.2(3) . . ?
N5 C19 C24 123.4(3) . . ?
C18 C19 C24 128.4(3) . . ?
C17 C20 C22 112.1(3) . . ?
C17 C20 C23 109.1(3) . . ?
C22 C20 C23 109.2(3) . . ?
C17 C20 C21 108.1(3) . . ?
C22 C20 C21 109.2(3) . . ?
C23 C20 C21 109.1(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C26 121.0(3) . . ?
N7 C25 C30 120.5(3) . . ?
C26 C25 C30 118.5(3) . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 C31 119.2(3) . . ?
C25 C26 C31 121.5(3) . . ?
C28 C27 C26 122.1(3) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 121.3(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 119.6(3) . . ?
C29 C30 C34 120.0(3) . . ?
C25 C30 C34 120.3(3) . . ?
C26 C31 C33 112.6(3) . . ?
C26 C31 C32 109.7(3) . . ?
C33 C31 C32 111.2(3) . . ?
C26 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 109.7(3) . . ?
C30 C34 C36 114.2(3) . . ?
C35 C34 C36 110.2(3) . . ?
C30 C34 H34 107.5 . . ?
C35 C34 H34 107.5 . . ?
C36 C34 H34 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 113.1(3) . . ?
C38 C37 B2 110.8(3) . . ?
C42 C37 B2 109.4(3) . . ?
C38 C37 Dy1 100.9(2) . . ?
C42 C37 Dy1 142.8(2) . . ?
B2 C37 Dy1 69.53(17) . . ?
C38 C37 H37 104(2) . . ?
C42 C37 H37 103(2) . . ?
B2 C37 H37 116(2) . . ?
Dy1 C37 H37 52(2) . . ?
C39 C38 C37 114.3(3) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 C40 114.7(3) . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
C40 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 C41 115.0(3) . . ?
C39 C40 H40A 108.5 . . ?
C41 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
C41 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 C44 113.3(3) . . ?
C40 C41 B2 110.3(3) . . ?
C44 C41 B2 110.0(3) . . ?
C40 C41 H41 107.7 . . ?
C44 C41 H41 107.7 . . ?
B2 C41 H41 107.7 . . ?
C43 C42 C37 115.1(3) . . ?
C43 C42 H42A 108.5 . . ?
C37 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
C37 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C42 114.7(3) . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C41 115.4(3) . . ?
C43 C44 H44A 108.4 . . ?
C41 C44 H44A 108.4 . . ?
C43 C44 H44B 108.4 . . ?
C41 C44 H44B 108.4 . . ?
H44A C44 H44B 107.5 . . ?
N3 B1 N1 109.9(3) . . ?
N3 B1 N5 109.1(3) . . ?
N1 B1 N5 111.8(3) . . ?
N3 B1 H1 106.6(17) . . ?
N1 B1 H1 111.3(17) . . ?
N5 B1 H1 107.9(16) . . ?
C41 B2 C37 103.2(3) . . ?
C41 B2 C13 117.4(3) . . ?
C37 B2 C13 110.6(3) . . ?
C41 B2 Dy1 156.8(2) . . ?
C37 B2 Dy1 75.71(19) . . ?
C13 B2 Dy1 83.73(19) . . ?
C41 B2 H1AA 108.6(15) . . ?
C37 B2 H1AA 106.8(15) . . ?
C13 B2 H1AA 109.6(15) . . ?
Dy1 B2 H1AA 51.6(15) . . ?
C3 N1 N2 109.3(3) . . ?
C3 N1 B1 126.1(3) . . ?
N2 N1 B1 123.8(3) . . ?
C1 N2 N1 106.0(3) . . ?
C1 N2 Dy1 137.8(2) . . ?
N1 N2 Dy1 110.84(19) . . ?
C11 N3 N4 109.7(3) . . ?
C11 N3 B1 130.4(3) . . ?
N4 N3 B1 119.3(3) . . ?
C9 N4 N3 107.2(3) . . ?
C9 N4 Dy1 133.1(2) . . ?
N3 N4 Dy1 117.4(2) . . ?
C19 N5 N6 109.0(3) . . ?
C19 N5 B1 127.5(3) . . ?
N6 N5 B1 122.8(3) . . ?
C17 N6 N5 106.7(3) . . ?
C17 N6 Dy1 138.5(2) . . ?
N5 N6 Dy1 114.8(2) . . ?
C25 N7 Dy1 143.4(2) . . ?
C25 N7 H7 110(2) . . ?
Dy1 N7 H7 97(2) . . ?

_refine_diff_density_max         2.387
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.119


