# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_40154
_database_code_depnum_ccdc_archive 'CCDC 2154007'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll' 'University of Pennsylvania'
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;

# Compound 1-Nb

# Crystallographer: Patrick J. Carroll

_audit_creation_date             2022-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C37 H54 N5 Nb O3'
_chemical_formula_sum            'C37 H54 N5 Nb O3'
_chemical_formula_weight         709.76

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1700(4)
_cell_length_b                   12.0740(5)
_cell_length_c                   15.7696(6)
_cell_angle_alpha                91.221(2)
_cell_angle_beta                 90.452(2)
_cell_angle_gamma                114.460(2)
_cell_volume                     1761.90(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       plank
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            64323
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         3.140
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                6853
_reflns_number_total             8133
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.37A'
_computing_data_collection       'Bruker APEX3 v2018.7-2'
_computing_data_reduction        'Bruker SAINT v8.37A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.460
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.137
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+12.3674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1634
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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
Nb1 Nb 0.29577(4) 0.59229(3) 0.24791(2) 0.00971(11) Uani 1 1 d . . . . .
O1 O 0.4117(3) 0.5503(3) 0.3332(2) 0.0165(6) Uani 1 1 d . . . . .
O2 O 0.3282(4) 0.5790(3) 0.1248(2) 0.0176(7) Uani 1 1 d . . . . .
O3 O 0.1662(3) 0.6696(3) 0.2837(2) 0.0177(7) Uani 1 1 d . . . . .
N1 N 0.5522(4) 0.6321(3) 0.3042(2) 0.0152(7) Uani 1 1 d . . . . .
N2 N 0.3794(4) 0.7075(3) 0.1066(2) 0.0153(7) Uani 1 1 d . . . . .
N3 N 0.2755(4) 0.7706(3) 0.3309(2) 0.0155(7) Uani 1 1 d . . . . .
N4 N 0.5944(4) 0.8967(3) 0.2485(2) 0.0108(7) Uani 1 1 d . . . . .
N5 N 0.1563(4) 0.4460(3) 0.2491(2) 0.0122(7) Uani 1 1 d . . . . .
C1 C 0.7298(4) 0.8914(4) 0.2755(3) 0.0153(8) Uani 1 1 d . . . . .
H1a H 0.808191 0.974535 0.277446 0.020 Uiso 1 1 calc R . . . .
H1b H 0.755934 0.841922 0.233602 0.020 Uiso 1 1 calc R . . . .
C2 C 0.7161(5) 0.8365(4) 0.3615(3) 0.0160(9) Uani 1 1 d . . . . .
C3 C 0.7890(5) 0.9101(4) 0.4314(3) 0.0188(9) Uani 1 1 d . . . . .
H3 H 0.854099 0.992033 0.422413 0.025 Uiso 1 1 calc R . . . .
C4 C 0.7697(6) 0.8678(5) 0.5128(3) 0.0266(11) Uani 1 1 d . . . . .
H4 H 0.823211 0.919034 0.558913 0.035 Uiso 1 1 calc R . . . .
C5 C 0.6714(6) 0.7500(5) 0.5267(3) 0.0256(11) Uani 1 1 d . . . . .
H5 H 0.654594 0.720882 0.582801 0.034 Uiso 1 1 calc R . . . .
C6 C 0.5972(5) 0.6740(4) 0.4589(3) 0.0202(9) Uani 1 1 d . . . . .
H6 H 0.527877 0.593771 0.468829 0.027 Uiso 1 1 calc R . . . .
C7 C 0.6243(5) 0.7153(4) 0.3758(3) 0.0154(9) Uani 1 1 d . . . . .
C8 C 0.6284(5) 0.5523(4) 0.2768(3) 0.0188(9) Uani 1 1 d . . . . .
C9 C 0.5343(5) 0.4599(4) 0.2107(3) 0.0231(10) Uani 1 1 d . . . . .
H9a H 0.446961 0.401869 0.237349 0.035 Uiso 1 1 calc GR . . . .
H9b H 0.588031 0.416230 0.186050 0.035 Uiso 1 1 calc GR . . . .
H9c H 0.507245 0.501942 0.165892 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.6565(6) 0.4850(5) 0.3519(3) 0.0251(11) Uani 1 1 d . . . . .
H10a H 0.567375 0.445433 0.383751 0.038 Uiso 1 1 calc GR . . . .
H10b H 0.731939 0.543348 0.389293 0.038 Uiso 1 1 calc GR . . . .
H10c H 0.688013 0.423306 0.330458 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.7725(5) 0.6332(4) 0.2381(3) 0.0231(10) Uani 1 1 d . . . . .
H11a H 0.826528 0.584431 0.224417 0.035 Uiso 1 1 calc GR . . . .
H11b H 0.828680 0.698579 0.278848 0.035 Uiso 1 1 calc GR . . . .
H11c H 0.754858 0.668681 0.186271 0.035 Uiso 1 1 calc GR . . . .
C12 C 0.6077(5) 0.9432(4) 0.1621(3) 0.0156(9) Uani 1 1 d . . . . .
H12a H 0.688961 1.024761 0.160845 0.021 Uiso 1 1 calc R . . . .
H12b H 0.518141 0.951942 0.146115 0.021 Uiso 1 1 calc R . . . .
C13 C 0.6333(5) 0.8592(4) 0.0985(3) 0.0151(8) Uani 1 1 d . . . . .
C14 C 0.7719(5) 0.8921(4) 0.0658(3) 0.0170(9) Uani 1 1 d . . . . .
H14 H 0.845314 0.970234 0.080011 0.023 Uiso 1 1 calc R . . . .
C15 C 0.8045(5) 0.8146(5) 0.0139(3) 0.0224(10) Uani 1 1 d . . . . .
H15 H 0.899178 0.839413 -0.007601 0.030 Uiso 1 1 calc R . . . .
C16 C 0.6985(5) 0.6995(4) -0.0073(3) 0.0209(10) Uani 1 1 d . . . . .
H16 H 0.720117 0.644886 -0.042784 0.028 Uiso 1 1 calc R . . . .
C17 C 0.5612(5) 0.6660(4) 0.0244(3) 0.0183(9) Uani 1 1 d . . . . .
H17 H 0.488992 0.587088 0.010937 0.024 Uiso 1 1 calc R . . . .
C18 C 0.5261(5) 0.7452(4) 0.0756(3) 0.0156(9) Uani 1 1 d . . . . .
C19 C 0.2730(5) 0.7176(4) 0.0424(3) 0.0182(9) Uani 1 1 d . . . . .
C20 C 0.1229(5) 0.6637(5) 0.0800(3) 0.0243(10) Uani 1 1 d . . . . .
H20a H 0.089980 0.575399 0.084175 0.036 Uiso 1 1 calc GR . . . .
H20b H 0.055855 0.681116 0.043419 0.036 Uiso 1 1 calc GR . . . .
H20c H 0.126198 0.699794 0.136677 0.036 Uiso 1 1 calc GR . . . .
C21 C 0.2718(6) 0.6518(5) -0.0419(3) 0.0277(11) Uani 1 1 d . . . . .
H21a H 0.365585 0.692325 -0.069048 0.042 Uiso 1 1 calc GR . . . .
H21b H 0.195507 0.653886 -0.079322 0.042 Uiso 1 1 calc GR . . . .
H21c H 0.253612 0.566988 -0.031410 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.3177(5) 0.8531(5) 0.0276(3) 0.0246(10) Uani 1 1 d . . . . .
H22a H 0.309058 0.893383 0.080559 0.037 Uiso 1 1 calc GR . . . .
H22b H 0.254563 0.862760 -0.016117 0.037 Uiso 1 1 calc GR . . . .
H22c H 0.418034 0.889872 0.008974 0.037 Uiso 1 1 calc GR . . . .
C23 C 0.5588(5) 0.9754(4) 0.3081(3) 0.0163(9) Uani 1 1 d . . . . .
H23a H 0.637171 1.058546 0.308509 0.022 Uiso 1 1 calc R . . . .
H23b H 0.552291 0.943800 0.366079 0.022 Uiso 1 1 calc R . . . .
C24 C 0.4180(5) 0.9810(4) 0.2843(3) 0.0163(9) Uani 1 1 d . . . . .
C25 C 0.4214(5) 1.0871(4) 0.2488(3) 0.0193(9) Uani 1 1 d . . . . .
H25 H 0.511010 1.156249 0.245589 0.026 Uiso 1 1 calc R . . . .
C26 C 0.2964(6) 1.0938(5) 0.2182(4) 0.0266(11) Uani 1 1 d . . . . .
H26 H 0.300243 1.166742 0.194420 0.035 Uiso 1 1 calc R . . . .
C27 C 0.1669(6) 0.9929(5) 0.2228(4) 0.0272(11) Uani 1 1 d . . . . .
H27 H 0.081174 0.996282 0.201210 0.036 Uiso 1 1 calc R . . . .
C28 C 0.1599(5) 0.8882(4) 0.2580(3) 0.0199(9) Uani 1 1 d . . . . .
H28 H 0.069856 0.819318 0.259869 0.026 Uiso 1 1 calc R . . . .
C29 C 0.2850(5) 0.8818(4) 0.2914(3) 0.0160(9) Uani 1 1 d . . . . .
C30 C 0.2275(5) 0.7591(4) 0.4232(3) 0.0183(9) Uani 1 1 d . . . . .
C31 C 0.2092(6) 0.6351(5) 0.4537(3) 0.0239(10) Uani 1 1 d . . . . .
H31a H 0.294930 0.621369 0.439358 0.036 Uiso 1 1 calc GR . . . .
H31b H 0.123669 0.571773 0.426107 0.036 Uiso 1 1 calc GR . . . .
H31c H 0.197244 0.632330 0.515339 0.036 Uiso 1 1 calc GR . . . .
C32 C 0.0827(5) 0.7706(5) 0.4327(3) 0.0259(11) Uani 1 1 d . . . . .
H32a H 0.049522 0.752921 0.491089 0.039 Uiso 1 1 calc GR . . . .
H32b H 0.010511 0.712510 0.393516 0.039 Uiso 1 1 calc GR . . . .
H32c H 0.096079 0.853479 0.419569 0.039 Uiso 1 1 calc GR . . . .
C33 C 0.3434(5) 0.8574(5) 0.4756(3) 0.0234(10) Uani 1 1 d . . . . .
H33a H 0.433165 0.845902 0.472800 0.035 Uiso 1 1 calc GR . . . .
H33b H 0.312879 0.853248 0.534664 0.035 Uiso 1 1 calc GR . . . .
H33c H 0.359633 0.937195 0.453411 0.035 Uiso 1 1 calc GR . . . .
C34 C 0.0384(4) 0.3279(4) 0.2547(3) 0.0124(8) Uani 1 1 d . . . . .
C35 C 0.0215(5) 0.2575(4) 0.1703(3) 0.0218(10) Uani 1 1 d . . . . .
H35a H 0.006396 0.304252 0.124162 0.033 Uiso 1 1 calc GR . . . .
H35b H -0.061724 0.178566 0.172901 0.033 Uiso 1 1 calc GR . . . .
H35c H 0.109118 0.244591 0.160012 0.033 Uiso 1 1 calc GR . . . .
C36 C 0.0707(6) 0.2602(5) 0.3263(3) 0.0266(11) Uani 1 1 d . . . . .
H36a H 0.156356 0.245971 0.312725 0.040 Uiso 1 1 calc GR . . . .
H36b H -0.012102 0.181975 0.333337 0.040 Uiso 1 1 calc GR . . . .
H36c H 0.088553 0.308987 0.379074 0.040 Uiso 1 1 calc GR . . . .
C37 C -0.0986(5) 0.3476(5) 0.2740(3) 0.0254(11) Uani 1 1 d . . . . .
H37a H -0.085013 0.393007 0.328029 0.038 Uiso 1 1 calc GR . . . .
H37b H -0.181164 0.268461 0.277932 0.038 Uiso 1 1 calc GR . . . .
H37c H -0.116745 0.393716 0.228529 0.038 Uiso 1 1 calc GR . . . .


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
Nb1 O1 1.988(3) . ?
Nb1 O2 1.986(3) . ?
Nb1 O3 1.984(3) . ?
Nb1 N1 2.594(4) . ?
Nb1 N2 2.609(4) . ?
Nb1 N3 2.577(4) . ?
Nb1 N5 1.749(4) . ?
O1 N1 1.445(5) . ?
O2 N2 1.454(5) . ?
O3 N3 1.450(5) . ?
N1 C7 1.466(6) . ?
N1 C8 1.523(6) . ?
N2 C18 1.459(6) . ?
N2 C19 1.519(6) . ?
N3 C29 1.459(6) . ?
N3 C30 1.530(6) . ?
N4 C1 1.466(5) . ?
N4 C12 1.471(5) . ?
N4 C23 1.472(5) . ?
N5 C34 1.439(5) . ?
C1 C2 1.504(6) . ?
C2 C3 1.398(6) . ?
C2 C7 1.397(6) . ?
C3 C4 1.378(7) . ?
C4 C5 1.382(7) . ?
C5 C6 1.388(7) . ?
C6 C7 1.400(6) . ?
C8 C9 1.516(7) . ?
C8 C10 1.540(7) . ?
C8 C11 1.526(6) . ?
C12 C13 1.511(6) . ?
C13 C14 1.403(6) . ?
C13 C18 1.394(6) . ?
C14 C15 1.373(7) . ?
C15 C16 1.392(7) . ?
C16 C17 1.384(6) . ?
C17 C18 1.396(6) . ?
C19 C20 1.521(7) . ?
C19 C21 1.533(7) . ?
C19 C22 1.529(7) . ?
C23 C24 1.506(6) . ?
C24 C25 1.397(6) . ?
C24 C29 1.394(6) . ?
C25 C26 1.390(7) . ?
C26 C27 1.379(7) . ?
C27 C28 1.366(7) . ?
C28 C29 1.405(6) . ?
C30 C31 1.519(7) . ?
C30 C32 1.543(7) . ?
C30 C33 1.505(6) . ?
C34 C35 1.533(6) . ?
C34 C36 1.519(6) . ?
C34 C37 1.538(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nb1 N1 33.58(12) . . ?
O1 Nb1 N2 128.81(12) . . ?
O1 Nb1 N3 98.17(13) . . ?
O2 Nb1 O1 120.31(14) . . ?
O2 Nb1 N1 98.61(13) . . ?
O2 Nb1 N2 33.54(12) . . ?
O2 Nb1 N3 128.35(13) . . ?
O3 Nb1 O1 120.68(13) . . ?
O3 Nb1 O2 118.46(14) . . ?
O3 Nb1 N1 129.30(12) . . ?
O3 Nb1 N2 97.22(13) . . ?
O3 Nb1 N3 34.02(12) . . ?
N1 Nb1 N2 96.16(12) . . ?
N3 Nb1 N1 96.05(12) . . ?
N3 Nb1 N2 95.86(12) . . ?
N5 Nb1 O1 91.99(14) . . ?
N5 Nb1 O2 92.75(15) . . ?
N5 Nb1 O3 92.61(15) . . ?
N5 Nb1 N1 120.45(14) . . ?
N5 Nb1 N2 121.35(14) . . ?
N5 Nb1 N3 120.83(14) . . ?
N1 O1 Nb1 96.9(2) . . ?
N2 O2 Nb1 97.4(2) . . ?
N3 O3 Nb1 96.0(2) . . ?
O1 N1 Nb1 49.55(17) . . ?
O1 N1 C7 106.7(3) . . ?
O1 N1 C8 106.1(3) . . ?
C7 N1 Nb1 123.7(3) . . ?
C7 N1 C8 113.5(3) . . ?
C8 N1 Nb1 121.9(3) . . ?
O2 N2 Nb1 49.02(17) . . ?
O2 N2 C18 106.2(3) . . ?
O2 N2 C19 106.3(3) . . ?
C18 N2 Nb1 122.4(3) . . ?
C18 N2 C19 114.4(4) . . ?
C19 N2 Nb1 122.1(3) . . ?
O3 N3 Nb1 49.96(17) . . ?
O3 N3 C29 106.9(3) . . ?
O3 N3 C30 106.7(3) . . ?
C29 N3 Nb1 123.4(3) . . ?
C29 N3 C30 114.1(3) . . ?
C30 N3 Nb1 121.8(3) . . ?
C1 N4 C12 110.0(3) . . ?
C1 N4 C23 109.7(3) . . ?
C12 N4 C23 110.4(3) . . ?
C34 N5 Nb1 176.5(3) . . ?
N4 C1 C2 111.1(3) . . ?
C3 C2 C1 119.7(4) . . ?
C7 C2 C1 122.2(4) . . ?
C7 C2 C3 117.9(4) . . ?
C4 C3 C2 122.3(4) . . ?
C3 C4 C5 119.1(4) . . ?
C4 C5 C6 120.3(5) . . ?
C5 C6 C7 120.1(4) . . ?
C2 C7 N1 120.2(4) . . ?
C2 C7 C6 120.0(4) . . ?
C6 C7 N1 119.8(4) . . ?
N1 C8 C10 112.0(4) . . ?
N1 C8 C11 108.4(4) . . ?
C9 C8 N1 108.5(4) . . ?
C9 C8 C10 109.3(4) . . ?
C9 C8 C11 109.6(4) . . ?
C11 C8 C10 109.1(4) . . ?
N4 C12 C13 111.5(3) . . ?
C14 C13 C12 119.4(4) . . ?
C18 C13 C12 122.1(4) . . ?
C18 C13 C14 118.3(4) . . ?
C15 C14 C13 121.8(4) . . ?
C14 C15 C16 119.9(4) . . ?
C17 C16 C15 118.8(4) . . ?
C16 C17 C18 121.7(4) . . ?
C13 C18 N2 120.5(4) . . ?
C13 C18 C17 119.3(4) . . ?
C17 C18 N2 120.2(4) . . ?
N2 C19 C20 108.6(4) . . ?
N2 C19 C21 112.3(4) . . ?
N2 C19 C22 107.3(4) . . ?
C20 C19 C21 109.6(4) . . ?
C20 C19 C22 109.3(4) . . ?
C22 C19 C21 109.7(4) . . ?
N4 C23 C24 111.6(4) . . ?
C25 C24 C23 118.7(4) . . ?
C29 C24 C23 122.6(4) . . ?
C29 C24 C25 118.6(4) . . ?
C26 C25 C24 121.5(4) . . ?
C27 C26 C25 118.9(5) . . ?
C28 C27 C26 121.0(5) . . ?
C27 C28 C29 120.5(4) . . ?
C24 C29 N3 120.5(4) . . ?
C24 C29 C28 119.5(4) . . ?
C28 C29 N3 120.0(4) . . ?
N3 C30 C32 111.8(4) . . ?
C31 C30 N3 108.5(4) . . ?
C31 C30 C32 108.7(4) . . ?
C33 C30 N3 108.4(4) . . ?
C33 C30 C31 109.6(4) . . ?
C33 C30 C32 109.9(4) . . ?
N5 C34 C35 109.2(4) . . ?
N5 C34 C36 108.8(4) . . ?
N5 C34 C37 107.6(4) . . ?
C35 C34 C37 111.0(4) . . ?
C36 C34 C35 110.2(4) . . ?
C36 C34 C37 110.0(4) . . ?
####################################################################### 
# 
# 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_40497
_database_code_depnum_ccdc_archive 'CCDC 2154008'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll' 'University of Pennsylvania'
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;

# Compound 1-Ta

# Crystallographer: Michael R. Gau

_audit_creation_date             2021-08-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C37 H54 N5 O3 Ta'
_chemical_formula_sum            'C37 H54 N5 O3 Ta'
_chemical_formula_weight         797.80

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 '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'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1780(3)
_cell_length_b                   12.1307(4)
_cell_length_c                   15.7705(5)
_cell_angle_alpha                91.362(2)
_cell_angle_beta                 90.315(3)
_cell_angle_gamma                114.430(3)
_cell_volume                     1772.04(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22684
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2780
_cell_measurement_theta_min      2.4790
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.282
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  74.00   0.50    8.53    --   -6.82  20.00 144.00  190
  2  ω    -87.00   6.00   0.50    8.53    --   -6.82 -20.00 -22.00  186
  3  ω    -10.00  59.00   0.50    8.53    --    6.51  57.00-120.00  138
  4  ω    -25.00  30.00   0.50    8.53    --    6.51 -77.00 -60.00  110
  5  ω     -8.00  86.00   0.50    8.53    --    6.51  19.00 -90.00  188
  6  ω     -9.00  56.00   0.50    8.53    --    6.51  57.00 150.00  130
  7  ω    -38.00   4.00   0.50    8.53    --   -6.82 -57.00 -60.00   84
  8  ω    -30.00   4.00   0.50    8.53    --   -6.82  77.00 -90.00   68
  9  ω    -23.00  14.00   0.50    8.53    --   -6.82 -77.00 -90.00   74
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0380452000
_diffrn_orient_matrix_UB_12      -0.0636158000
_diffrn_orient_matrix_UB_13      -0.0058836000
_diffrn_orient_matrix_UB_21      0.0653392000
_diffrn_orient_matrix_UB_22      -0.0044592000
_diffrn_orient_matrix_UB_23      -0.0104940000
_diffrn_orient_matrix_UB_31      0.0119883000
_diffrn_orient_matrix_UB_32      -0.0078051000
_diffrn_orient_matrix_UB_33      0.0433569000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                7977
_reflns_number_total             8790
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         4.123
_refine_diff_density_min         -2.556
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8790
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+16.1343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1090
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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
Ta1 Ta 0.70681(2) 0.40906(2) 0.25252(2) 0.01476(7) Uani 1 1 d . . . . .
O1 O 0.8344(4) 0.3296(3) 0.2170(3) 0.0225(8) Uani 1 1 d . . . . .
O2 O 0.6733(4) 0.4201(3) 0.3741(2) 0.0222(8) Uani 1 1 d . . . . .
O3 O 0.5886(4) 0.4481(4) 0.1676(3) 0.0238(9) Uani 1 1 d . . . . .
N1 N 0.7230(5) 0.2291(4) 0.1691(3) 0.0196(9) Uani 1 1 d . . . . .
N2 N 0.6212(5) 0.2918(4) 0.3931(3) 0.0193(9) Uani 1 1 d . . . . .
N3 N 0.4476(5) 0.3671(4) 0.1965(3) 0.0203(10) Uani 1 1 d . . . . .
N4 N 0.4060(5) 0.1031(4) 0.2514(3) 0.0135(8) Uani 1 1 d . . . . .
N5 N 0.8429(5) 0.5559(4) 0.2506(3) 0.0160(9) Uani 1 1 d . . . . .
C1 C 0.4410(6) 0.0249(5) 0.1917(3) 0.0186(11) Uani 1 1 d . . . . .
H1a H 0.447518 0.056394 0.133804 0.022 Uiso 1 1 calc R U . . .
H1b H 0.362540 -0.057745 0.191293 0.022 Uiso 1 1 calc R U . . .
C2 C 0.5817(6) 0.0191(5) 0.2153(4) 0.0188(11) Uani 1 1 d . . . . .
C3 C 0.5785(7) -0.0869(5) 0.2510(4) 0.0244(12) Uani 1 1 d . . . . .
H3 H 0.488886 -0.155501 0.254627 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7026(7) -0.0936(5) 0.2808(4) 0.0292(13) Uani 1 1 d . . . . .
H4 H 0.698456 -0.166503 0.304002 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8334(7) 0.0068(6) 0.2768(4) 0.0299(14) Uani 1 1 d . . . . .
H5 H 0.918855 0.003599 0.298646 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8392(6) 0.1109(5) 0.2413(4) 0.0238(12) Uani 1 1 d . . . . .
H6 H 0.929246 0.179312 0.238939 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7156(6) 0.1183(5) 0.2085(3) 0.0188(11) Uani 1 1 d . . . . .
C8 C 0.7746(6) 0.2416(5) 0.0773(4) 0.0219(11) Uani 1 1 d . . . . .
C9 C 0.6564(7) 0.1432(6) 0.0241(4) 0.0265(13) Uani 1 1 d . . . . .
H9a H 0.567199 0.155376 0.027333 0.040 Uiso 1 1 calc R U . . .
H9b H 0.639539 0.063499 0.045813 0.040 Uiso 1 1 calc R U . . .
H9c H 0.686650 0.147516 -0.035095 0.040 Uiso 1 1 calc R U . . .
C10 C 0.9173(7) 0.2297(6) 0.0674(4) 0.0305(14) Uani 1 1 d . . . . .
H10a H 0.950402 0.247323 0.009021 0.046 Uiso 1 1 calc R U . . .
H10b H 0.903550 0.146986 0.080239 0.046 Uiso 1 1 calc R U . . .
H10c H 0.989697 0.287113 0.106637 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7901(7) 0.3641(6) 0.0470(4) 0.0290(13) Uani 1 1 d . . . . .
H11a H 0.799435 0.366305 -0.014786 0.043 Uiso 1 1 calc R U . . .
H11b H 0.876343 0.427879 0.073429 0.043 Uiso 1 1 calc R U . . .
H11c H 0.704710 0.377344 0.062917 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3922(6) 0.0575(5) 0.3375(3) 0.0176(10) Uani 1 1 d . . . . .
H12a H 0.481398 0.048574 0.353656 0.021 Uiso 1 1 calc R U . . .
H12b H 0.310745 -0.023444 0.338908 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3669(6) 0.1417(5) 0.4009(3) 0.0173(10) Uani 1 1 d . . . . .
C14 C 0.2282(6) 0.1087(5) 0.4338(3) 0.0198(11) Uani 1 1 d . . . . .
H14 H 0.154639 0.031065 0.419535 0.024 Uiso 1 1 calc R U . . .
C15 C 0.1963(7) 0.1875(5) 0.4869(4) 0.0250(12) Uani 1 1 d . . . . .
H15 H 0.101970 0.163675 0.508784 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3037(7) 0.3015(5) 0.5077(3) 0.0228(12) Uani 1 1 d . . . . .
H16 H 0.283110 0.356150 0.543511 0.027 Uiso 1 1 calc R U . . .
C17 C 0.4396(7) 0.3342(5) 0.4760(3) 0.0213(11) Uani 1 1 d . . . . .
H17 H 0.511862 0.412794 0.489299 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4745(6) 0.2545(5) 0.4244(3) 0.0175(10) Uani 1 1 d . . . . .
C19 C 0.7271(6) 0.2806(6) 0.4578(3) 0.0232(12) Uani 1 1 d . . . . .
C20 C 0.6817(7) 0.1468(6) 0.4731(4) 0.0309(14) Uani 1 1 d . . . . .
H20a H 0.687778 0.105578 0.420018 0.046 Uiso 1 1 calc R U . . .
H20b H 0.582118 0.111402 0.493062 0.046 Uiso 1 1 calc R U . . .
H20c H 0.745752 0.137017 0.515992 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7291(8) 0.3485(7) 0.5416(4) 0.0336(15) Uani 1 1 d . . . . .
H21a H 0.809135 0.351466 0.577772 0.050 Uiso 1 1 calc R U . . .
H21b H 0.637707 0.306329 0.570778 0.050 Uiso 1 1 calc R U . . .
H21c H 0.741605 0.431218 0.529749 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8780(7) 0.3347(6) 0.4206(4) 0.0297(14) Uani 1 1 d . . . . .
H22a H 0.909238 0.422128 0.414678 0.044 Uiso 1 1 calc R U . . .
H22b H 0.876131 0.296805 0.364754 0.044 Uiso 1 1 calc R U . . .
H22c H 0.945402 0.319977 0.458379 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2702(6) 0.1092(5) 0.2247(3) 0.0191(11) Uani 1 1 d . . . . .
H23a H 0.244732 0.158765 0.266665 0.023 Uiso 1 1 calc R U . . .
H23b H 0.191541 0.026601 0.222811 0.023 Uiso 1 1 calc R U . . .
C24 C 0.2843(6) 0.1638(5) 0.1383(3) 0.0181(10) Uani 1 1 d . . . . .
C25 C 0.2111(6) 0.0896(5) 0.0682(4) 0.0231(12) Uani 1 1 d . . . . .
H25 H 0.146221 0.008016 0.077138 0.028 Uiso 1 1 calc R U . . .
C26 C 0.2311(7) 0.1321(6) -0.0132(4) 0.0289(13) Uani 1 1 d . . . . .
H26 H 0.177868 0.081438 -0.059470 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3301(7) 0.2499(6) -0.0267(4) 0.0282(13) Uani 1 1 d . . . . .
H27 H 0.347865 0.278906 -0.082746 0.034 Uiso 1 1 calc R U . . .
C28 C 0.4026(7) 0.3249(5) 0.0410(4) 0.0239(12) Uani 1 1 d . . . . .
H28 H 0.471248 0.404949 0.031010 0.029 Uiso 1 1 calc R U . . .
C29 C 0.3765(6) 0.2847(5) 0.1243(3) 0.0195(11) Uani 1 1 d . . . . .
C30 C 0.3705(6) 0.4476(5) 0.2225(4) 0.0217(11) Uani 1 1 d . . . . .
C31 C 0.2273(7) 0.3673(5) 0.2612(4) 0.0260(12) Uani 1 1 d . . . . .
H31a H 0.173014 0.300231 0.221463 0.039 Uiso 1 1 calc R U . . .
H31b H 0.171428 0.415041 0.272822 0.039 Uiso 1 1 calc R U . . .
H31c H 0.245113 0.334949 0.314265 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3437(7) 0.5144(6) 0.1475(4) 0.0288(13) Uani 1 1 d . . . . .
H32a H 0.310905 0.575198 0.168692 0.043 Uiso 1 1 calc R U . . .
H32b H 0.269534 0.456177 0.109534 0.043 Uiso 1 1 calc R U . . .
H32c H 0.433411 0.554370 0.116382 0.043 Uiso 1 1 calc R U . . .
C33 C 0.4648(7) 0.5392(6) 0.2891(4) 0.0296(14) Uani 1 1 d . . . . .
H33a H 0.488102 0.496630 0.334876 0.044 Uiso 1 1 calc R U . . .
H33b H 0.412992 0.585233 0.312316 0.044 Uiso 1 1 calc R U . . .
H33c H 0.554211 0.594754 0.263093 0.044 Uiso 1 1 calc R U . . .
C34 C 0.9629(6) 0.6726(5) 0.2451(3) 0.0173(10) Uani 1 1 d . . . . .
C35 C 0.9301(8) 0.7401(6) 0.1736(4) 0.0320(14) Uani 1 1 d . . . . .
H35a H 1.008748 0.821032 0.169973 0.048 Uiso 1 1 calc R U . . .
H35b H 0.839540 0.747599 0.184982 0.048 Uiso 1 1 calc R U . . .
H35c H 0.920942 0.695212 0.119791 0.048 Uiso 1 1 calc R U . . .
C36 C 1.1010(6) 0.6550(6) 0.2257(4) 0.0281(13) Uani 1 1 d . . . . .
H36a H 1.183196 0.734263 0.224282 0.042 Uiso 1 1 calc R U . . .
H36b H 1.089928 0.612931 0.170574 0.042 Uiso 1 1 calc R U . . .
H36c H 1.117827 0.606753 0.269958 0.042 Uiso 1 1 calc R U . . .
C37 C 0.9784(7) 0.7431(5) 0.3287(4) 0.0243(12) Uani 1 1 d . . . . .
H37a H 0.994130 0.697438 0.375197 0.036 Uiso 1 1 calc R U . . .
H37b H 0.890265 0.755106 0.338769 0.036 Uiso 1 1 calc R U . . .
H37c H 1.060877 0.821995 0.325917 0.036 Uiso 1 1 calc R U . . .


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
Ta1 O1 1.986(4) . ?
Ta1 O2 1.960(4) . ?
Ta1 O3 1.987(4) . ?
Ta1 N1 2.585(5) . ?
Ta1 N2 2.617(5) . ?
Ta1 N3 2.617(5) . ?
Ta1 N5 1.747(4) . ?
O1 N1 1.465(6) . ?
O2 N2 1.461(6) . ?
O3 N3 1.447(6) . ?
N1 C7 1.468(7) . ?
N1 C8 1.533(7) . ?
N2 C18 1.462(7) . ?
N2 C19 1.529(7) . ?
N3 C29 1.468(7) . ?
N3 C30 1.534(7) . ?
N4 C1 1.467(6) . ?
N4 C12 1.465(7) . ?
N4 C23 1.473(7) . ?
N5 C34 1.442(7) . ?
C1 C2 1.508(8) . ?
C2 C3 1.404(8) . ?
C2 C7 1.403(8) . ?
C3 C4 1.380(9) . ?
C4 C5 1.387(9) . ?
C5 C6 1.372(9) . ?
C6 C7 1.395(8) . ?
C8 C9 1.526(8) . ?
C8 C10 1.527(8) . ?
C8 C11 1.518(8) . ?
C12 C13 1.510(7) . ?
C13 C14 1.404(8) . ?
C13 C18 1.393(7) . ?
C14 C15 1.394(8) . ?
C15 C16 1.392(8) . ?
C16 C17 1.372(8) . ?
C17 C18 1.405(8) . ?
C19 C20 1.518(9) . ?
C19 C21 1.537(8) . ?
C19 C22 1.526(8) . ?
C23 C24 1.511(7) . ?
C24 C25 1.406(8) . ?
C24 C29 1.400(8) . ?
C25 C26 1.380(8) . ?
C26 C27 1.388(9) . ?
C27 C28 1.380(8) . ?
C28 C29 1.401(8) . ?
C30 C31 1.519(8) . ?
C30 C32 1.535(8) . ?
C30 C33 1.520(8) . ?
C34 C35 1.524(8) . ?
C34 C36 1.537(8) . ?
C34 C37 1.526(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ta1 O3 120.80(17) . . ?
O1 Ta1 N1 34.30(15) . . ?
O1 Ta1 N2 96.33(16) . . ?
O1 Ta1 N3 128.68(15) . . ?
O2 Ta1 O1 117.91(17) . . ?
O2 Ta1 O3 120.32(17) . . ?
O2 Ta1 N1 127.52(15) . . ?
O2 Ta1 N2 33.49(15) . . ?
O2 Ta1 N3 98.25(16) . . ?
O3 Ta1 N1 97.29(16) . . ?
O3 Ta1 N2 127.89(16) . . ?
O3 Ta1 N3 33.21(15) . . ?
N1 Ta1 N2 94.94(14) . . ?
N1 Ta1 N3 94.99(15) . . ?
N3 Ta1 N2 95.44(15) . . ?
N5 Ta1 O1 94.57(18) . . ?
N5 Ta1 O2 93.60(17) . . ?
N5 Ta1 O3 91.66(19) . . ?
N5 Ta1 N1 122.46(17) . . ?
N5 Ta1 N2 122.60(17) . . ?
N5 Ta1 N3 119.56(18) . . ?
N1 O1 Ta1 95.8(3) . . ?
N2 O2 Ta1 98.7(3) . . ?
N3 O3 Ta1 98.0(3) . . ?
O1 N1 Ta1 49.8(2) . . ?
O1 N1 C7 105.8(4) . . ?
O1 N1 C8 105.6(4) . . ?
C7 N1 Ta1 124.0(3) . . ?
C7 N1 C8 113.4(4) . . ?
C8 N1 Ta1 121.3(3) . . ?
O2 N2 Ta1 47.8(2) . . ?
O2 N2 C18 106.6(4) . . ?
O2 N2 C19 107.0(4) . . ?
C18 N2 Ta1 122.5(3) . . ?
C18 N2 C19 114.0(4) . . ?
C19 N2 Ta1 122.3(3) . . ?
O3 N3 Ta1 48.8(2) . . ?
O3 N3 C29 106.2(4) . . ?
O3 N3 C30 106.2(4) . . ?
C29 N3 Ta1 123.6(3) . . ?
C29 N3 C30 112.9(4) . . ?
C30 N3 Ta1 122.2(3) . . ?
C1 N4 C23 109.8(4) . . ?
C12 N4 C1 110.8(4) . . ?
C12 N4 C23 109.7(4) . . ?
C34 N5 Ta1 175.0(4) . . ?
N4 C1 C2 111.5(4) . . ?
C3 C2 C1 118.9(5) . . ?
C7 C2 C1 122.7(5) . . ?
C7 C2 C3 118.3(5) . . ?
C4 C3 C2 121.4(5) . . ?
C3 C4 C5 119.6(6) . . ?
C6 C5 C4 119.9(6) . . ?
C5 C6 C7 121.4(5) . . ?
C2 C7 N1 119.6(5) . . ?
C6 C7 N1 121.1(5) . . ?
C6 C7 C2 119.3(5) . . ?
C9 C8 N1 107.2(4) . . ?
C9 C8 C10 110.1(5) . . ?
C10 C8 N1 113.1(5) . . ?
C11 C8 N1 108.1(4) . . ?
C11 C8 C9 108.4(5) . . ?
C11 C8 C10 109.8(5) . . ?
N4 C12 C13 111.5(4) . . ?
C14 C13 C12 119.1(5) . . ?
C18 C13 C12 122.2(5) . . ?
C18 C13 C14 118.6(5) . . ?
C15 C14 C13 121.3(5) . . ?
C16 C15 C14 119.4(5) . . ?
C17 C16 C15 119.6(5) . . ?
C16 C17 C18 121.7(5) . . ?
C13 C18 N2 120.5(5) . . ?
C13 C18 C17 119.3(5) . . ?
C17 C18 N2 120.1(5) . . ?
N2 C19 C21 111.6(5) . . ?
C20 C19 N2 107.7(5) . . ?
C20 C19 C21 110.3(5) . . ?
C20 C19 C22 110.0(5) . . ?
C22 C19 N2 108.4(5) . . ?
C22 C19 C21 108.7(5) . . ?
N4 C23 C24 111.0(4) . . ?
C25 C24 C23 119.4(5) . . ?
C29 C24 C23 122.0(5) . . ?
C29 C24 C25 118.4(5) . . ?
C26 C25 C24 121.7(5) . . ?
C25 C26 C27 119.1(5) . . ?
C28 C27 C26 120.3(5) . . ?
C27 C28 C29 120.9(5) . . ?
C24 C29 N3 120.0(5) . . ?
C24 C29 C28 119.3(5) . . ?
C28 C29 N3 120.6(5) . . ?
N3 C30 C32 112.7(5) . . ?
C31 C30 N3 107.9(4) . . ?
C31 C30 C32 109.6(5) . . ?
C31 C30 C33 109.5(5) . . ?
C33 C30 N3 107.5(5) . . ?
C33 C30 C32 109.6(5) . . ?
N5 C34 C35 108.0(5) . . ?
N5 C34 C36 109.5(5) . . ?
N5 C34 C37 109.0(4) . . ?
C35 C34 C36 109.9(5) . . ?
C35 C34 C37 109.5(5) . . ?
C37 C34 C36 111.1(5) . . ?
####################################################################### 
# 
# 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_40533
_database_code_depnum_ccdc_archive 'CCDC 2154009'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll' 'University of Pennsylvania'
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;

# Compound 2-Ta

# Crystallographer: Michael R. Gau

_audit_creation_date             2021-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C38 H54 N5 O5 Ta'
_chemical_formula_sum            'C38 H54 N5 O5 Ta'
_chemical_formula_weight         841.81
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 '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 1 21 1'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   10.8852(4)
_cell_length_b                   15.2484(4)
_cell_length_c                   12.4719(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.466(5)
_cell_angle_gamma                90
_cell_volume                     1884.22(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18347
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2200
_cell_measurement_theta_min      2.4350
_exptl_absorpt_coefficient_mu    2.965
_exptl_absorpt_correction_T_max  0.09720
_exptl_absorpt_correction_T_min  0.07183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35379
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_min         2.452
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  23.00   0.50   60.00    --    6.82 -54.00-165.00  180
  2  ω     -9.00  79.00   0.50   60.00    --    6.82  54.00 -21.00  176
  3  ω     -5.00  22.00   0.50   60.00    --    6.82 -37.00  90.00   54
  4  ω     -8.00  20.00   0.50   60.00    --    6.82  77.00  90.00   56
  5  ω      3.00  30.00   0.50   60.00    --    6.82 -77.00  60.00   54
  6  ω     -1.00  25.00   0.50   60.00    --    6.82  77.00-180.00   52
  7  ω    -22.00  30.00   0.50   60.00    --    6.82 -77.00  90.00  104
  8  ω    -25.00   0.00   0.50   60.00    --   -7.13  77.00-120.00   50
  9  ω    -59.00   9.00   0.50   60.00    --   -7.13 -57.00 150.00  136
 10  ω    -26.00  10.00   0.50   60.00    --   -7.13  77.00 -90.00   72
 11  ω    -25.00  17.00   0.50   60.00    --   -7.13 -77.00   0.00   84
 12  ω    -31.00  25.00   0.50   60.00    --   -7.13  77.00  90.00  112
 13  ω     -5.00  54.00   0.50   60.00    --   -7.13  54.00 -21.00  118
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0407776000
_diffrn_orient_matrix_UB_12      -0.0022110000
_diffrn_orient_matrix_UB_13      0.0319362000
_diffrn_orient_matrix_UB_21      -0.0435969000
_diffrn_orient_matrix_UB_22      -0.0301259000
_diffrn_orient_matrix_UB_23      -0.0418181000
_diffrn_orient_matrix_UB_31      0.0395888000
_diffrn_orient_matrix_UB_32      -0.0353673000
_diffrn_orient_matrix_UB_33      0.0337285000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                7850
_reflns_number_total             9120
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         2.780
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.052(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         9120
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+0.4969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0582
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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
Ta1 Ta 0.57221(2) 0.49143(2) 0.33164(2) 0.01688(6) Uani 1 1 d . . . . .
O1 O 0.7301(4) 0.5284(2) 0.4692(3) 0.0181(8) Uani 1 1 d . . . . .
O2 O 0.6672(4) 0.5312(2) 0.2344(4) 0.0214(9) Uani 1 1 d . . . . .
O3 O 0.3903(4) 0.4668(2) 0.2227(4) 0.0220(10) Uani 1 1 d . . . . .
O4 O 0.5489(5) 0.3979(3) 0.4395(4) 0.0184(9) Uani 1 1 d . . . . .
O5 O 0.6657(4) 0.2700(3) 0.4755(4) 0.0279(10) Uani 1 1 d . . . . .
N1 N 0.8056(4) 0.4910(8) 0.5831(3) 0.0235(8) Uani 1 1 d . . . . .
N2 N 0.5768(5) 0.6038(3) 0.2201(4) 0.0187(10) Uani 1 1 d . . . . .
N3 N 0.2644(5) 0.4373(3) 0.2258(5) 0.0251(11) Uani 1 1 d . . . . .
N4 N 0.4735(6) 0.5909(3) 0.4178(5) 0.0175(11) Uani 1 1 d . . . . .
N5 N 0.6502(5) 0.3676(3) 0.3250(4) 0.0174(10) Uani 1 1 d . . . . .
C1 C 0.5624(6) 0.6107(4) 0.5455(5) 0.0215(12) Uani 1 1 d . . . . .
H1a H 0.512758 0.651623 0.574940 0.026 Uiso 1 1 calc R U . . .
H1b H 0.643372 0.642110 0.548501 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6096(6) 0.5341(4) 0.6302(5) 0.0228(13) Uani 1 1 d . . . . .
C3 C 0.5402(7) 0.5171(4) 0.7002(6) 0.0283(15) Uani 1 1 d . . . . .
H3 H 0.463248 0.551480 0.689534 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5799(7) 0.4516(4) 0.7846(7) 0.0350(16) Uani 1 1 d . . . . .
H4 H 0.531778 0.442142 0.832038 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6906(7) 0.4000(4) 0.7991(6) 0.0328(15) Uani 1 1 d . . . . .
H5 H 0.719320 0.354920 0.856855 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7581(7) 0.4147(4) 0.7296(6) 0.0267(14) Uani 1 1 d . . . . .
H6 H 0.830819 0.377158 0.737100 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7234(5) 0.4837(7) 0.6473(5) 0.0214(13) Uani 1 1 d . . . . .
C8 C 0.9338(6) 0.5437(4) 0.6396(5) 0.0229(13) Uani 1 1 d . . . . .
C9 C 0.9084(6) 0.6376(4) 0.6663(6) 0.0300(15) Uani 1 1 d . . . . .
H9a H 0.854823 0.668225 0.592520 0.045 Uiso 1 1 calc R U . . .
H9b H 0.994905 0.667858 0.707038 0.045 Uiso 1 1 calc R U . . .
H9c H 0.859176 0.637323 0.716671 0.045 Uiso 1 1 calc R U . . .
C10 C 1.0037(7) 0.5430(4) 0.5567(6) 0.0313(15) Uani 1 1 d . . . . .
H10a H 1.017097 0.482227 0.538194 0.047 Uiso 1 1 calc R U . . .
H10b H 1.091476 0.572232 0.594476 0.047 Uiso 1 1 calc R U . . .
H10c H 0.947832 0.573972 0.483913 0.047 Uiso 1 1 calc R U . . .
C11 C 1.0262(6) 0.4989(9) 0.7544(5) 0.0299(16) Uani 1 1 d . . . . .
H11a H 0.984765 0.501426 0.810665 0.045 Uiso 1 1 calc R U . . .
H11b H 1.113645 0.528923 0.787592 0.045 Uiso 1 1 calc R U . . .
H11c H 1.039555 0.437464 0.738520 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4494(6) 0.6789(3) 0.3547(5) 0.0202(12) Uani 1 1 d . . . . .
H12a H 0.383164 0.671221 0.272060 0.024 Uiso 1 1 calc R U . . .
H12b H 0.410418 0.720361 0.393235 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5779(6) 0.7175(4) 0.3558(5) 0.0228(13) Uani 1 1 d . . . . .
C14 C 0.6348(7) 0.7928(4) 0.4215(6) 0.0259(13) Uani 1 1 d . . . . .
H14 H 0.590136 0.821409 0.462947 0.031 Uiso 1 1 calc R U . . .
C15 C 0.7553(7) 0.8260(4) 0.4268(6) 0.0328(16) Uani 1 1 d . . . . .
H15 H 0.791372 0.878397 0.469518 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8235(7) 0.7833(4) 0.3700(6) 0.0312(15) Uani 1 1 d . . . . .
H16 H 0.907712 0.805277 0.375930 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7692(7) 0.7085(5) 0.3045(6) 0.0261(14) Uani 1 1 d . . . . .
H17 H 0.816860 0.677961 0.267113 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6441(6) 0.6786(4) 0.2940(5) 0.0221(13) Uani 1 1 d . . . . .
C19 C 0.5035(6) 0.6253(4) 0.0879(6) 0.0259(13) Uani 1 1 d . . . . .
C20 C 0.3914(9) 0.6891(6) 0.0704(6) 0.051(2) Uani 1 1 d . . . . .
H20a H 0.326145 0.662003 0.095752 0.077 Uiso 1 1 calc R U . . .
H20b H 0.346039 0.704819 -0.013138 0.077 Uiso 1 1 calc R U . . .
H20c H 0.428817 0.741998 0.117154 0.077 Uiso 1 1 calc R U . . .
C21 C 0.4415(9) 0.5416(5) 0.0198(6) 0.0427(19) Uani 1 1 d . . . . .
H21a H 0.513288 0.499571 0.029057 0.064 Uiso 1 1 calc R U . . .
H21b H 0.391242 0.555571 -0.063813 0.064 Uiso 1 1 calc R U . . .
H21c H 0.380020 0.515893 0.050587 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6015(8) 0.6629(6) 0.0432(7) 0.052(2) Uani 1 1 d . . . . .
H22a H 0.628723 0.721828 0.075918 0.078 Uiso 1 1 calc R U . . .
H22b H 0.558244 0.666335 -0.042976 0.078 Uiso 1 1 calc R U . . .
H22c H 0.681345 0.625155 0.067601 0.078 Uiso 1 1 calc R U . . .
C23 C 0.3380(6) 0.5575(3) 0.4118(5) 0.0192(12) Uani 1 1 d . . . . .
H23a H 0.345844 0.493669 0.427580 0.023 Uiso 1 1 calc R U . . .
H23b H 0.320782 0.585914 0.475616 0.023 Uiso 1 1 calc R U . . .
C24 C 0.2179(6) 0.5732(4) 0.2974(5) 0.0214(12) Uani 1 1 d . . . . .
C25 C 0.1402(6) 0.6489(4) 0.2861(6) 0.0261(13) Uani 1 1 d . . . . .
H25 H 0.164670 0.688486 0.350473 0.031 Uiso 1 1 calc R U . . .
C26 C 0.0282(7) 0.6669(4) 0.1825(7) 0.0323(16) Uani 1 1 d . . . . .
H26 H -0.023638 0.718426 0.175803 0.039 Uiso 1 1 calc R U . . .
C27 C -0.0071(7) 0.6091(4) 0.0893(6) 0.0317(15) Uani 1 1 d . . . . .
H27 H -0.083017 0.621108 0.017665 0.038 Uiso 1 1 calc R U . . .
C28 C 0.0684(7) 0.5332(4) 0.0999(6) 0.0302(15) Uani 1 1 d . . . . .
H28 H 0.043476 0.493843 0.035276 0.036 Uiso 1 1 calc R U . . .
C29 C 0.1798(7) 0.5142(3) 0.2040(6) 0.0253(16) Uani 1 1 d . . . . .
C30 C 0.2157(6) 0.3562(4) 0.1528(6) 0.0278(14) Uani 1 1 d . . . . .
C31 C 0.0797(8) 0.3307(5) 0.1518(7) 0.0367(17) Uani 1 1 d . . . . .
H31a H 0.085495 0.332512 0.232334 0.055 Uiso 1 1 calc R U . . .
H31b H 0.055798 0.271213 0.120154 0.055 Uiso 1 1 calc R U . . .
H31c H 0.010303 0.371908 0.102311 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3177(7) 0.2840(4) 0.2211(6) 0.0285(14) Uani 1 1 d . . . . .
H32a H 0.407452 0.299655 0.226468 0.043 Uiso 1 1 calc R U . . .
H32b H 0.289556 0.228002 0.179552 0.043 Uiso 1 1 calc R U . . .
H32c H 0.320980 0.278634 0.300498 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2125(8) 0.3614(4) 0.0299(6) 0.0347(16) Uani 1 1 d . . . . .
H33a H 0.144847 0.404545 -0.016979 0.052 Uiso 1 1 calc R U . . .
H33b H 0.189261 0.303811 -0.008117 0.052 Uiso 1 1 calc R U . . .
H33c H 0.301515 0.379234 0.035474 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6265(6) 0.3375(4) 0.4185(5) 0.0209(12) Uani 1 1 d . . . . .
C35 C 0.7428(7) 0.3210(5) 0.2849(6) 0.0252(14) Uani 1 1 d . . . . .
C36 C 0.7265(9) 0.3588(4) 0.1668(7) 0.0430(19) Uani 1 1 d . . . . .
H36a H 0.632075 0.353614 0.110217 0.064 Uiso 1 1 calc R U . . .
H36b H 0.784150 0.326408 0.137557 0.064 Uiso 1 1 calc R U . . .
H36c H 0.752861 0.420763 0.176635 0.064 Uiso 1 1 calc R U . . .
C37 C 0.7071(7) 0.2237(4) 0.2663(6) 0.0310(15) Uani 1 1 d . . . . .
H37a H 0.729278 0.195504 0.342755 0.046 Uiso 1 1 calc R U . . .
H37b H 0.758687 0.195861 0.227217 0.046 Uiso 1 1 calc R U . . .
H37c H 0.610314 0.217164 0.217097 0.046 Uiso 1 1 calc R U . . .
C38 C 0.8866(7) 0.3334(6) 0.3764(9) 0.060(3) Uani 1 1 d . . . . .
H38a H 0.909807 0.395869 0.382912 0.090 Uiso 1 1 calc R U . . .
H38b H 0.948621 0.300730 0.352402 0.090 Uiso 1 1 calc R U . . .
H38c H 0.894171 0.311635 0.452786 0.090 Uiso 1 1 calc R U . . .


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
Ta1 O1 1.942(4) . ?
Ta1 O2 1.986(4) . ?
Ta1 O3 1.918(4) . ?
Ta1 O4 2.048(4) . ?
Ta1 N2 2.220(4) . ?
Ta1 N4 2.358(5) . ?
Ta1 N5 2.086(4) . ?
Ta1 C34 2.550(6) . ?
O1 N1 1.432(7) . ?
O2 N2 1.441(6) . ?
O3 N3 1.457(7) . ?
O4 C34 1.346(7) . ?
O5 C34 1.223(7) . ?
N1 C7 1.431(7) . ?
N1 C8 1.509(9) . ?
N2 C18 1.459(7) . ?
N2 C19 1.541(8) . ?
N3 C29 1.447(7) . ?
N3 C30 1.496(8) . ?
N4 C1 1.513(8) . ?
N4 C12 1.523(7) . ?
N4 C23 1.533(8) . ?
N5 C34 1.374(7) . ?
N5 C35 1.480(8) . ?
C1 C2 1.515(8) . ?
C2 C3 1.395(9) . ?
C2 C7 1.397(10) . ?
C3 C4 1.383(9) . ?
C4 C5 1.387(10) . ?
C5 C6 1.367(9) . ?
C6 C7 1.407(11) . ?
C8 C9 1.521(8) . ?
C8 C10 1.516(9) . ?
C8 C11 1.529(9) . ?
C12 C13 1.512(8) . ?
C13 C14 1.397(8) . ?
C13 C18 1.387(8) . ?
C14 C15 1.382(9) . ?
C15 C16 1.383(10) . ?
C16 C17 1.385(10) . ?
C17 C18 1.390(9) . ?
C19 C20 1.505(9) . ?
C19 C21 1.526(9) . ?
C19 C22 1.507(9) . ?
C23 C24 1.502(9) . ?
C24 C25 1.404(8) . ?
C24 C29 1.391(8) . ?
C25 C26 1.388(10) . ?
C26 C27 1.381(10) . ?
C27 C28 1.394(9) . ?
C28 C29 1.391(10) . ?
C30 C31 1.526(10) . ?
C30 C32 1.545(9) . ?
C30 C33 1.522(9) . ?
C35 C36 1.522(10) . ?
C35 C37 1.528(9) . ?
C35 C38 1.519(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ta1 O2 87.54(17) . . ?
O1 Ta1 O4 85.81(16) . . ?
O1 Ta1 N2 95.06(16) . . ?
O1 Ta1 N4 79.30(18) . . ?
O1 Ta1 N5 94.13(17) . . ?
O1 Ta1 C34 85.82(16) . . ?
O2 Ta1 O4 148.36(16) . . ?
O2 Ta1 N2 39.59(16) . . ?
O2 Ta1 N4 122.14(15) . . ?
O2 Ta1 N5 85.94(16) . . ?
O2 Ta1 C34 116.94(17) . . ?
O3 Ta1 O1 163.44(16) . . ?
O3 Ta1 O2 105.85(17) . . ?
O3 Ta1 O4 87.49(17) . . ?
O3 Ta1 N2 89.54(17) . . ?
O3 Ta1 N4 85.23(17) . . ?
O3 Ta1 N5 96.46(17) . . ?
O3 Ta1 C34 96.34(16) . . ?
O4 Ta1 N2 172.03(17) . . ?
O4 Ta1 N4 86.85(15) . . ?
O4 Ta1 N5 63.79(16) . . ?
O4 Ta1 C34 31.72(18) . . ?
N2 Ta1 N4 85.53(17) . . ?
N2 Ta1 C34 156.21(18) . . ?
N4 Ta1 C34 117.86(18) . . ?
N5 Ta1 N2 123.96(17) . . ?
N5 Ta1 N4 150.41(17) . . ?
N5 Ta1 C34 32.55(18) . . ?
N1 O1 Ta1 134.0(4) . . ?
N2 O2 Ta1 79.0(3) . . ?
N3 O3 Ta1 138.4(3) . . ?
C34 O4 Ta1 95.2(3) . . ?
O1 N1 C8 106.9(7) . . ?
C7 N1 O1 110.6(5) . . ?
C7 N1 C8 116.9(6) . . ?
O2 N2 Ta1 61.4(2) . . ?
O2 N2 C18 112.6(4) . . ?
O2 N2 C19 108.7(4) . . ?
C18 N2 Ta1 110.1(3) . . ?
C18 N2 C19 114.3(4) . . ?
C19 N2 Ta1 134.3(4) . . ?
O3 N3 C30 109.9(4) . . ?
C29 N3 O3 106.1(4) . . ?
C29 N3 C30 121.2(5) . . ?
C1 N4 Ta1 113.3(4) . . ?
C1 N4 C12 105.4(4) . . ?
C1 N4 C23 107.5(4) . . ?
C12 N4 Ta1 110.2(3) . . ?
C12 N4 C23 108.1(5) . . ?
C23 N4 Ta1 112.0(3) . . ?
C34 N5 Ta1 92.7(3) . . ?
C34 N5 C35 121.4(5) . . ?
C35 N5 Ta1 142.5(4) . . ?
N4 C1 C2 117.7(4) . . ?
C3 C2 C1 117.7(5) . . ?
C3 C2 C7 118.5(6) . . ?
C7 C2 C1 123.7(6) . . ?
C4 C3 C2 122.1(6) . . ?
C3 C4 C5 119.3(6) . . ?
C6 C5 C4 119.3(6) . . ?
C5 C6 C7 122.2(6) . . ?
C2 C7 N1 126.2(8) . . ?
C2 C7 C6 118.4(5) . . ?
C6 C7 N1 115.2(7) . . ?
N1 C8 C9 112.8(6) . . ?
N1 C8 C10 107.9(5) . . ?
N1 C8 C11 108.7(7) . . ?
C9 C8 C11 108.9(7) . . ?
C10 C8 C9 110.2(5) . . ?
C10 C8 C11 108.3(5) . . ?
C13 C12 N4 112.2(5) . . ?
C14 C13 C12 120.6(5) . . ?
C18 C13 C12 121.3(5) . . ?
C18 C13 C14 118.1(6) . . ?
C15 C14 C13 120.7(6) . . ?
C14 C15 C16 120.2(6) . . ?
C15 C16 C17 120.1(6) . . ?
C16 C17 C18 119.1(6) . . ?
C13 C18 N2 116.4(5) . . ?
C13 C18 C17 121.5(6) . . ?
C17 C18 N2 122.1(6) . . ?
C20 C19 N2 108.8(5) . . ?
C20 C19 C21 108.3(6) . . ?
C20 C19 C22 110.9(6) . . ?
C21 C19 N2 109.3(5) . . ?
C22 C19 N2 110.2(5) . . ?
C22 C19 C21 109.3(6) . . ?
C24 C23 N4 115.8(5) . . ?
C25 C24 C23 118.5(5) . . ?
C29 C24 C23 122.2(5) . . ?
C29 C24 C25 119.3(6) . . ?
C26 C25 C24 121.1(6) . . ?
C27 C26 C25 119.2(6) . . ?
C26 C27 C28 120.2(7) . . ?
C29 C28 C27 120.9(6) . . ?
C24 C29 N3 114.9(6) . . ?
C24 C29 C28 119.3(5) . . ?
C28 C29 N3 125.8(5) . . ?
N3 C30 C31 108.3(5) . . ?
N3 C30 C32 105.1(5) . . ?
N3 C30 C33 115.1(5) . . ?
C31 C30 C32 107.3(5) . . ?
C33 C30 C31 112.8(6) . . ?
C33 C30 C32 107.7(5) . . ?
O4 C34 Ta1 53.1(3) . . ?
O4 C34 N5 106.8(5) . . ?
O5 C34 Ta1 170.2(5) . . ?
O5 C34 O4 124.0(5) . . ?
O5 C34 N5 129.2(5) . . ?
N5 C34 Ta1 54.8(3) . . ?
N5 C35 C36 108.8(6) . . ?
N5 C35 C37 110.6(5) . . ?
N5 C35 C38 108.7(5) . . ?
C36 C35 C37 107.5(5) . . ?
C38 C35 C36 110.5(7) . . ?
C38 C35 C37 110.7(7) . . ?
