# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_9799_PNPN-NbCl2-NtBuAr
_database_code_depnum_ccdc_archive 'CCDC 2193424'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-09-20 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2021-08-16
_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         'C38 H58 Cl2 N3 Nb P2, 0.5(C5 H12)'
_chemical_formula_sum            'C40.50 H64 Cl2 N3 Nb P2'
_chemical_formula_weight         818.69

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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.9677(4)
_cell_length_b                   12.7824(4)
_cell_length_c                   21.3828(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.243(3)
_cell_angle_gamma                90
_cell_volume                     4248.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26596
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.4780
_cell_measurement_theta_min      2.5060
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            123109
_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         2.408
_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    -73.00   5.00   0.50   29.73    --    6.51  -8.00  37.00  156
  2  ω    -30.00  73.00   0.50   29.73    --   -6.82   8.00-148.00  206
  3  ω    -86.00   5.00   0.50   29.73    --   -6.82  -8.00  37.00  182
  4  ω    -25.00  30.00   0.50   29.73    --    6.51 -77.00 -60.00  110
  5  ω    -25.00  30.00   0.50   29.73    --    6.51 -77.00-120.00  110
  6  ω    -25.00  30.00   0.50   29.73    --    6.51 -77.00   0.00  110
  7  ω    -10.00  59.00   0.50   29.73    --    6.51  57.00 -90.00  138
  8  ω    -25.00  30.00   0.50   29.73    --    6.51 -77.00  60.00  110
  9  ω    -10.00  59.00   0.50   29.73    --    6.51  57.00   0.00  138
 10  ω    -59.00   9.00   0.50   29.73    --   -6.82 -57.00  60.00  136
 11  ω    -30.00  25.00   0.50   29.73    --   -6.82  77.00-180.00  110
 12  ω    -25.00  17.00   0.50   29.73    --   -6.82 -77.00 -30.00   84
 13  ω    -17.00  25.00   0.50   29.73    --    6.51  77.00-120.00   84
 14  ω    -25.00  30.00   0.50   29.73    --    6.51 -77.00 120.00  110
;
_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      -0.0027887000
_diffrn_orient_matrix_UB_12      -0.0072321000
_diffrn_orient_matrix_UB_13      -0.0333020000
_diffrn_orient_matrix_UB_21      0.0040582000
_diffrn_orient_matrix_UB_22      -0.0548341000
_diffrn_orient_matrix_UB_23      0.0048462000
_diffrn_orient_matrix_UB_31      -0.0453714000
_diffrn_orient_matrix_UB_32      -0.0044603000
_diffrn_orient_matrix_UB_33      -0.0053843000
_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                7326
_reflns_number_total             10530
_reflns_odcompleteness_completeness 99.90
_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, 2014)'
_refine_diff_density_max         2.069
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         10530
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      1.053
_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)+(0.0772P)²+11.2345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1812
_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 0.76036(2) 0.50762(3) 0.77698(2) 0.03041(12) Uani 1 1 d . . . . .
Cl1 Cl 0.87791(7) 0.60929(9) 0.75352(6) 0.0445(3) Uani 1 1 d . . . . .
Cl2 Cl 0.64934(7) 0.37421(10) 0.77603(7) 0.0509(3) Uani 1 1 d . . . . .
P1 P 0.62251(7) 0.69347(8) 0.76288(5) 0.0329(2) Uani 1 1 d . . . . .
P2 P 0.80693(7) 0.37542(9) 0.68321(6) 0.0399(3) Uani 1 1 d . . . . .
N1 N 0.6893(2) 0.5460(3) 0.67413(17) 0.0347(8) Uani 1 1 d . . . . .
N2 N 0.6969(2) 0.6140(3) 0.79883(17) 0.0324(7) Uani 1 1 d . . . . .
N3 N 0.8293(2) 0.4658(3) 0.86296(18) 0.0375(8) Uani 1 1 d . . . . .
C1 C 0.6011(3) 0.5656(3) 0.6568(2) 0.0335(9) Uani 1 1 d . . . . .
C2 C 0.5492(3) 0.5202(4) 0.6011(2) 0.0388(10) Uani 1 1 d . . . . .
H2 H 0.575119 0.476695 0.574837 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4615(3) 0.5375(4) 0.5837(2) 0.0416(10) Uani 1 1 d . . . . .
H3 H 0.428572 0.505613 0.545883 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4202(3) 0.6009(4) 0.6205(2) 0.0422(11) Uani 1 1 d . . . . .
C5 C 0.4697(3) 0.6461(3) 0.6753(2) 0.0381(10) Uani 1 1 d . . . . .
H5 H 0.442785 0.689594 0.701028 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5584(3) 0.6293(3) 0.6938(2) 0.0341(9) Uani 1 1 d . . . . .
C7 C 0.3237(3) 0.6192(5) 0.6008(3) 0.0583(14) Uani 1 1 d . . . . .
H7a H 0.298449 0.609056 0.638025 0.087 Uiso 1 1 calc R U . . .
H7b H 0.297872 0.569597 0.566900 0.087 Uiso 1 1 calc R U . . .
H7c H 0.312487 0.690858 0.584695 0.087 Uiso 1 1 calc R U . . .
C8 C 0.5548(3) 0.7301(4) 0.8172(2) 0.0434(11) Uani 1 1 d . . . . .
H8 H 0.508656 0.778224 0.793875 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5128(3) 0.6338(4) 0.8370(2) 0.0492(12) Uani 1 1 d . . . . .
H9a H 0.479663 0.598216 0.798616 0.074 Uiso 1 1 calc R U . . .
H9b H 0.474225 0.654097 0.864543 0.074 Uiso 1 1 calc R U . . .
H9c H 0.557199 0.586450 0.860618 0.074 Uiso 1 1 calc R U . . .
C10 C 0.6081(3) 0.7882(5) 0.8765(3) 0.0550(13) Uani 1 1 d . . . . .
H10a H 0.657452 0.745099 0.897039 0.083 Uiso 1 1 calc R U . . .
H10b H 0.572024 0.801580 0.907026 0.083 Uiso 1 1 calc R U . . .
H10c H 0.628570 0.854881 0.862879 0.083 Uiso 1 1 calc R U . . .
C11 C 0.6720(3) 0.8069(4) 0.7346(2) 0.0450(11) Uani 1 1 d . . . . .
H11 H 0.690114 0.784388 0.694933 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6057(4) 0.8944(4) 0.7142(3) 0.0676(17) Uani 1 1 d . . . . .
H12a H 0.554113 0.865885 0.685287 0.101 Uiso 1 1 calc R U . . .
H12b H 0.630316 0.949407 0.691986 0.101 Uiso 1 1 calc R U . . .
H12c H 0.590206 0.923957 0.752354 0.101 Uiso 1 1 calc R U . . .
C13 C 0.7533(3) 0.8468(4) 0.7816(3) 0.0532(13) Uani 1 1 d . . . . .
H13a H 0.737503 0.878362 0.819026 0.080 Uiso 1 1 calc R U . . .
H13b H 0.781633 0.899307 0.760125 0.080 Uiso 1 1 calc R U . . .
H13c H 0.792707 0.788177 0.795535 0.080 Uiso 1 1 calc R U . . .
C14 C 0.7316(3) 0.5484(3) 0.6231(2) 0.0362(9) Uani 1 1 d . . . . .
C15 C 0.7156(3) 0.6262(4) 0.5761(2) 0.0410(10) Uani 1 1 d . . . . .
H15 H 0.670712 0.675144 0.575512 0.049 Uiso 1 1 calc R U . . .
C16 C 0.7645(3) 0.6333(4) 0.5299(2) 0.0511(12) Uani 1 1 d . . . . .
H16 H 0.753313 0.688485 0.499308 0.061 Uiso 1 1 calc R U . . .
C17 C 0.8288(3) 0.5622(5) 0.5275(3) 0.0562(14) Uani 1 1 d . . . . .
C18 C 0.8425(3) 0.4813(4) 0.5728(2) 0.0459(12) Uani 1 1 d . . . . .
H18 H 0.885163 0.430134 0.571173 0.055 Uiso 1 1 calc R U . . .
C19 C 0.7953(3) 0.4732(3) 0.6206(2) 0.0384(10) Uani 1 1 d . . . . .
C20 C 0.8838(5) 0.5748(7) 0.4789(3) 0.088(2) Uani 1 1 d . . . . .
H20a H 0.848086 0.599937 0.438193 0.132 Uiso 1 1 calc R U . . .
H20b H 0.909177 0.507113 0.472103 0.132 Uiso 1 1 calc R U . . .
H20c H 0.929784 0.625372 0.495105 0.132 Uiso 1 1 calc R U . . .
C21 C 0.7206(3) 0.2803(4) 0.6503(3) 0.0601(15) Uani 1 1 d . . . . .
H21 H 0.666349 0.313735 0.656337 0.072 Uiso 1 1 calc R U . . .
C22 C 0.7315(4) 0.1805(4) 0.6925(4) 0.081(2) Uani 1 1 d . . . . .
H22a H 0.785553 0.145650 0.690600 0.122 Uiso 1 1 calc R U . . .
H22b H 0.683232 0.132929 0.676507 0.122 Uiso 1 1 calc R U . . .
H22c H 0.732700 0.199772 0.737044 0.122 Uiso 1 1 calc R U . . .
C23 C 0.7046(5) 0.2567(6) 0.5797(4) 0.092(2) Uani 1 1 d . . . . .
H23a H 0.689096 0.321318 0.555141 0.138 Uiso 1 1 calc R U . . .
H23b H 0.657458 0.206163 0.567996 0.138 Uiso 1 1 calc R U . . .
H23c H 0.756840 0.227197 0.570013 0.138 Uiso 1 1 calc R U . . .
C24 C 0.9117(3) 0.3061(4) 0.6913(3) 0.0516(12) Uani 1 1 d . . . . .
H24 H 0.919105 0.262749 0.731071 0.062 Uiso 1 1 calc R U . . .
C25 C 0.9853(3) 0.3812(5) 0.7036(3) 0.0519(13) Uani 1 1 d . . . . .
H25a H 0.989889 0.413993 0.663122 0.078 Uiso 1 1 calc R U . . .
H25b H 1.038717 0.343606 0.722182 0.078 Uiso 1 1 calc R U . . .
H25c H 0.975645 0.435251 0.733710 0.078 Uiso 1 1 calc R U . . .
C26 C 0.9201(4) 0.2295(5) 0.6373(4) 0.0741(18) Uani 1 1 d . . . . .
H26a H 0.879515 0.171535 0.635849 0.111 Uiso 1 1 calc R U . . .
H26b H 0.978936 0.201897 0.645846 0.111 Uiso 1 1 calc R U . . .
H26c H 0.907322 0.266217 0.596004 0.111 Uiso 1 1 calc R U . . .
C27 C 0.8936(3) 0.3885(4) 0.8607(2) 0.0424(11) Uani 1 1 d . . . . .
C28 C 0.9791(3) 0.4173(5) 0.8640(2) 0.0477(12) Uani 1 1 d . . . . .
H28 H 0.994180 0.489283 0.865834 0.057 Uiso 1 1 calc R U . . .
C29 C 1.0419(3) 0.3425(5) 0.8647(3) 0.0569(15) Uani 1 1 d . . . . .
C30 C 1.0186(4) 0.2391(6) 0.8609(3) 0.0705(19) Uani 1 1 d . . . . .
H30 H 1.061780 0.187591 0.861753 0.085 Uiso 1 1 calc R U . . .
C31 C 0.9345(4) 0.2066(5) 0.8559(3) 0.0713(18) Uani 1 1 d . . . . .
C32 C 0.8717(3) 0.2850(4) 0.8561(3) 0.0581(15) Uani 1 1 d . . . . .
H32 H 0.813541 0.265173 0.853082 0.070 Uiso 1 1 calc R U . . .
C33 C 1.1336(3) 0.3727(7) 0.8663(3) 0.078(2) Uani 1 1 d . . . . .
H33a H 1.134202 0.436405 0.840936 0.116 Uiso 1 1 calc R U . . .
H33b H 1.161859 0.315889 0.848302 0.116 Uiso 1 1 calc R U . . .
H33c H 1.164279 0.385545 0.910880 0.116 Uiso 1 1 calc R U . . .
C34 C 0.9073(6) 0.0943(6) 0.8463(6) 0.124(4) Uani 1 1 d . . . . .
H34a H 0.866613 0.077999 0.872986 0.185 Uiso 1 1 calc R U . . .
H34b H 0.957885 0.049031 0.858604 0.185 Uiso 1 1 calc R U . . .
H34c H 0.879523 0.082601 0.800994 0.185 Uiso 1 1 calc R U . . .
C35 C 0.8282(3) 0.5043(5) 0.9304(2) 0.0476(12) Uani 1 1 d . . . . .
C36 C 0.7363(3) 0.4990(6) 0.9389(3) 0.0631(16) Uani 1 1 d . . . . .
H36a H 0.699671 0.545708 0.907907 0.095 Uiso 1 1 calc R U . . .
H36b H 0.735005 0.520844 0.982660 0.095 Uiso 1 1 calc R U . . .
H36c H 0.714946 0.427121 0.931797 0.095 Uiso 1 1 calc R U . . .
C37 C 0.8633(3) 0.6150(5) 0.9373(3) 0.0564(14) Uani 1 1 d . . . . .
H37a H 0.921750 0.615407 0.930127 0.085 Uiso 1 1 calc R U . . .
H37b H 0.864416 0.640899 0.980586 0.085 Uiso 1 1 calc R U . . .
H37c H 0.826306 0.660275 0.905512 0.085 Uiso 1 1 calc R U . . .
C38 C 0.8820(3) 0.4330(5) 0.9821(3) 0.0600(15) Uani 1 1 d . . . . .
H38a H 0.859168 0.361581 0.976370 0.090 Uiso 1 1 calc R U . . .
H38b H 0.879102 0.458717 1.024721 0.090 Uiso 1 1 calc R U . . .
H38c H 0.941927 0.433142 0.978179 0.090 Uiso 1 1 calc R U . . .
C43 C 0.4976(9) 0.2943(6) 0.9621(7) 0.101(4) Uani 0.5 1 d G U P A -1
H43a H 0.530248 0.311030 0.929742 0.152 Uiso 0.5 1 calc R U P A -1
H43b H 0.451832 0.244416 0.944014 0.152 Uiso 0.5 1 calc R U P A -1
H43c H 0.536224 0.263285 0.999814 0.152 Uiso 0.5 1 calc R U P A -1
C39 C 0.5504(9) 0.6650(6) 1.0464(6) 0.090(4) Uani 0.5 1 d G U P A -1
H39a H 0.551601 0.714361 1.011518 0.135 Uiso 0.5 1 calc R U P A -1
H39b H 0.607373 0.633146 1.061068 0.135 Uiso 0.5 1 calc R U P A -1
H39c H 0.535017 0.702368 1.082197 0.135 Uiso 0.5 1 calc R U P A -1
C40 C 0.4844(6) 0.5803(6) 1.0223(6) 0.078(3) Uani 0.5 1 d G U P A -1
H40a H 0.442186 0.606881 0.984250 0.093 Uiso 0.5 1 calc R U P A -1
H40b H 0.452946 0.564856 1.056096 0.093 Uiso 0.5 1 calc R U P A -1
C41 C 0.5236(5) 0.4797(5) 1.0042(5) 0.075(3) Uani 0.5 1 d G U P A -1
H41a H 0.566954 0.454302 1.041970 0.090 Uiso 0.5 1 calc R U P A -1
H41b H 0.553790 0.494975 0.969667 0.090 Uiso 0.5 1 calc R U P A -1
C42 C 0.4582(6) 0.3935(6) 0.9817(6) 0.081(3) Uani 0.5 1 d G U P A -1
H42a H 0.429081 0.376808 1.016630 0.097 Uiso 0.5 1 calc R U P A -1
H42b H 0.413949 0.419464 0.944601 0.097 Uiso 0.5 1 calc R U P A -1


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 Cl1 2.4279(12) . ?
Nb1 Cl2 2.4565(12) . ?
Nb1 P2 2.8482(13) . ?
Nb1 N1 2.285(3) . ?
Nb1 N2 1.820(3) . ?
Nb1 N3 1.988(4) . ?
P1 N2 1.617(3) . ?
P1 C6 1.791(4) . ?
P1 C8 1.820(5) . ?
P1 C11 1.819(5) . ?
P2 C19 1.810(5) . ?
P2 C21 1.852(5) . ?
P2 C24 1.866(5) . ?
N1 C1 1.394(5) . ?
N1 C14 1.410(6) . ?
N3 C27 1.433(6) . ?
N3 C35 1.527(6) . ?
C1 C2 1.411(6) . ?
C1 C6 1.415(6) . ?
C2 C3 1.381(6) . ?
C3 C4 1.395(7) . ?
C4 C5 1.381(6) . ?
C4 C7 1.521(6) . ?
C5 C6 1.399(6) . ?
C8 C9 1.509(7) . ?
C8 C10 1.545(7) . ?
C11 C12 1.533(7) . ?
C11 C13 1.535(6) . ?
C14 C15 1.395(6) . ?
C14 C19 1.410(6) . ?
C15 C16 1.395(7) . ?
C16 C17 1.381(8) . ?
C17 C18 1.400(8) . ?
C17 C20 1.514(8) . ?
C18 C19 1.406(7) . ?
C21 C22 1.549(9) . ?
C21 C23 1.503(10) . ?
C24 C25 1.493(7) . ?
C24 C26 1.543(8) . ?
C27 C28 1.400(7) . ?
C27 C32 1.367(8) . ?
C28 C29 1.384(7) . ?
C29 C30 1.371(9) . ?
C29 C33 1.506(8) . ?
C30 C31 1.387(9) . ?
C31 C32 1.417(7) . ?
C31 C34 1.500(11) . ?
C35 C36 1.522(7) . ?
C35 C37 1.516(8) . ?
C35 C38 1.535(7) . ?
C43 C42 1.5173 . ?
C39 C40 1.5170 . ?
C40 C41 1.5184 . ?
C41 C42 1.5188 . ?

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
Cl1 Nb1 Cl2 163.83(5) . . ?
Cl1 Nb1 P2 80.40(4) . . ?
Cl2 Nb1 P2 83.49(4) . . ?
N1 Nb1 Cl1 85.61(10) . . ?
N1 Nb1 Cl2 86.71(10) . . ?
N1 Nb1 P2 66.55(10) . . ?
N2 Nb1 Cl1 98.95(11) . . ?
N2 Nb1 Cl2 94.44(11) . . ?
N2 Nb1 P2 151.01(11) . . ?
N2 Nb1 N1 84.47(14) . . ?
N2 Nb1 N3 100.75(16) . . ?
N3 Nb1 Cl1 92.54(11) . . ?
N3 Nb1 Cl2 93.83(11) . . ?
N3 Nb1 P2 108.24(11) . . ?
N3 Nb1 N1 174.68(14) . . ?
N2 P1 C6 108.82(19) . . ?
N2 P1 C8 109.7(2) . . ?
N2 P1 C11 109.4(2) . . ?
C6 P1 C8 109.5(2) . . ?
C6 P1 C11 107.5(2) . . ?
C11 P1 C8 111.9(2) . . ?
C19 P2 Nb1 96.46(15) . . ?
C19 P2 C21 103.3(2) . . ?
C19 P2 C24 109.5(2) . . ?
C21 P2 Nb1 111.4(2) . . ?
C21 P2 C24 107.3(3) . . ?
C24 P2 Nb1 126.15(18) . . ?
C1 N1 Nb1 122.9(3) . . ?
C1 N1 C14 115.1(3) . . ?
C14 N1 Nb1 122.0(3) . . ?
P1 N2 Nb1 137.6(2) . . ?
C27 N3 Nb1 113.8(3) . . ?
C27 N3 C35 114.7(3) . . ?
C35 N3 Nb1 131.5(3) . . ?
N1 C1 C2 120.9(4) . . ?
N1 C1 C6 122.7(4) . . ?
C2 C1 C6 116.4(4) . . ?
C3 C2 C1 121.6(4) . . ?
C2 C3 C4 121.5(4) . . ?
C3 C4 C7 120.8(4) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C7 121.1(4) . . ?
C4 C5 C6 121.4(4) . . ?
C1 C6 P1 117.9(3) . . ?
C5 C6 P1 120.9(3) . . ?
C5 C6 C1 121.2(4) . . ?
C9 C8 P1 109.6(3) . . ?
C9 C8 C10 111.0(4) . . ?
C10 C8 P1 110.5(3) . . ?
C12 C11 P1 110.6(4) . . ?
C12 C11 C13 111.7(4) . . ?
C13 C11 P1 114.5(4) . . ?
N1 C14 C19 119.5(4) . . ?
C15 C14 N1 122.2(4) . . ?
C15 C14 C19 118.2(4) . . ?
C14 C15 C16 121.1(4) . . ?
C17 C16 C15 121.6(5) . . ?
C16 C17 C18 117.4(5) . . ?
C16 C17 C20 120.6(6) . . ?
C18 C17 C20 122.0(5) . . ?
C17 C18 C19 122.2(5) . . ?
C14 C19 P2 113.3(4) . . ?
C18 C19 P2 127.4(4) . . ?
C18 C19 C14 119.3(4) . . ?
C22 C21 P2 110.2(4) . . ?
C23 C21 P2 117.0(5) . . ?
C23 C21 C22 112.9(5) . . ?
C25 C24 P2 111.4(4) . . ?
C25 C24 C26 109.9(5) . . ?
C26 C24 P2 117.6(4) . . ?
C28 C27 N3 121.0(5) . . ?
C32 C27 N3 119.8(4) . . ?
C32 C27 C28 119.2(5) . . ?
C29 C28 C27 121.0(6) . . ?
C28 C29 C33 121.4(6) . . ?
C30 C29 C28 118.6(5) . . ?
C30 C29 C33 119.9(5) . . ?
C29 C30 C31 122.6(5) . . ?
C30 C31 C32 117.5(6) . . ?
C30 C31 C34 122.8(6) . . ?
C32 C31 C34 119.6(6) . . ?
C27 C32 C31 121.0(5) . . ?
N3 C35 C38 111.3(4) . . ?
C36 C35 N3 108.6(4) . . ?
C36 C35 C38 106.4(4) . . ?
C37 C35 N3 108.0(4) . . ?
C37 C35 C36 112.0(5) . . ?
C37 C35 C38 110.6(4) . . ?
C39 C40 C41 113.3 . . ?
C40 C41 C42 113.7 . . ?
C43 C42 C41 113.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.487
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# 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_9800_PNP-NbN-NtBuAr
_database_code_depnum_ccdc_archive 'CCDC 2193425'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-09-20 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2022-05-09
_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 H58 N3 Nb P2'
_chemical_formula_sum            'C38 H58 N3 Nb P2'
_chemical_formula_weight         711.72

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'
P P 0.1023 0.0942 '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                   13.0304(3)
_cell_length_b                   13.4804(3)
_cell_length_c                   14.1210(3)
_cell_angle_alpha                101.554(2)
_cell_angle_beta                 111.506(2)
_cell_angle_gamma                99.442(2)
_cell_volume                     2182.89(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32800
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5270
_cell_measurement_theta_min      1.9200
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            63302
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.923
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -58.00   0.50   44.00    --  -14.00 -18.00 111.00   54
  2  ω    -44.00  55.00   0.50   44.00    --  -14.00  18.00 -79.00  198
  3  ω    -59.00   0.00   0.50   44.00    --   14.70 -18.00 111.00  118
  4  ω    -15.00  86.00   0.50   44.00    --   14.70  18.00 -79.00  202
  5  ω    -18.00  13.00   0.50   44.00    --  -14.00 -80.00 178.12   62
  6  ω    -26.00   3.00   0.50   44.00    --  -14.00 -57.00-180.00   58
  7  ω    -14.00  12.00   0.50   44.00    --  -14.00 -80.00 -58.42   52
  8  ω    -25.00  13.00   0.50   44.00    --  -14.00 -77.00-150.00   76
  9  ω    -23.00  10.00   0.50   44.00    --  -14.00 -79.00-103.60   66
 10  ω    -21.00   8.00   0.50   44.00    --  -14.00 -80.00   3.04   58
 11  ω    -59.00   5.00   0.50   44.00    --  -14.00 -57.00 -90.00  128
 12  ω    -23.00   6.00   0.50   44.00    --  -14.00 -77.00  30.00   58
 13  ω    -21.00   5.00   0.50   44.00    --  -14.00 -80.00 -83.59   52
 14  ω    -81.00 -40.00   0.50   44.00    --  -14.00 -37.00 150.00   82
 15  ω    -35.00  47.00   0.50   44.00    --  -14.00  57.00 120.00  164
 16  ω    -21.00   5.00   0.50   44.00    --  -14.00 -80.00-138.26   52
 17  ω    -17.00   9.00   0.50   44.00    --  -14.00 -80.00  83.13   52
 18  ω    -34.00  -1.00   0.50   44.00    --  -14.00 -37.00 150.00   66
 19  ω    -22.00   3.00   0.50   44.00    --  -14.00 -80.00 152.91   50
 20  ω    -21.00   4.00   0.50   44.00    --  -14.00 -18.00 111.00   50
 21  ω    -19.00   6.00   0.50   44.00    --  -14.00 -80.00 165.05   50
 22  ω    -22.00   9.00   0.50   44.00    --  -14.00 -57.00  30.00   62
 23  ω    -57.00 -28.00   0.50   44.00    --  -14.00 -57.00  30.00   58
 24  ω     -5.00  20.00   0.50   44.00    --   14.70  57.00 -30.00   50
 25  ω     -8.00  18.00   0.50   44.00    --   14.70 -37.00 -30.00   52
 26  ω    -53.00 -11.00   0.50   44.00    --   14.70 -37.00 -30.00   84
 27  ω    -51.00   8.00   0.50   44.00    --   14.70 -37.00  90.00  118
 28  ω    -59.00   3.00   0.50   44.00    --   14.70 -19.00-120.00  124
 29  ω     -9.00  39.00   0.50   44.00    --   14.70 -76.00 -11.13   96
 30  ω    -24.00  18.00   0.50   44.00    --   14.70 -77.00  30.00   84
 31  ω    -14.00  11.00   0.50   44.00    --   14.70  80.00 167.43   50
 32  ω    -12.00  20.00   0.50   44.00    --   14.70  77.00-150.00   64
 33  ω    -10.00  25.00   0.50   44.00    --   14.70  77.00 -30.00   70
 34  ω     11.00  61.00   0.50   44.00    --   14.70  37.00 120.00  100
 35  ω    -23.00  35.00   0.50   44.00    --   14.70 -78.00   9.17  116
 36  ω    -18.00  19.00   0.50   44.00    --   14.70 -37.00 -60.00   74
 37  ω    -14.00  11.00   0.50   44.00    --   14.70  80.00 124.88   50
 38  ω    -50.00   1.00   0.50   44.00    --   14.70 -19.00 -90.00  102
 39  ω     -6.00  41.00   0.50   44.00    --   14.70  57.00-150.00   94
 40  ω      9.00  39.00   0.50   44.00    --   14.70 -69.00  38.82   60
 41  ω    -12.00  21.00   0.50   44.00    --   14.70  80.00-175.94   66
 42  ω    -30.00   4.00   0.50   44.00    --   14.70 -69.00  38.82   68
 43  ω    -16.00  38.00   0.50   44.00    --   14.70 -79.00-167.45  108
 44  ω     26.00  52.00   0.50   44.00    --   14.70  57.00 -30.00   52
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0576614000
_diffrn_orient_matrix_UB_12      0.0125526000
_diffrn_orient_matrix_UB_13      0.0373142000
_diffrn_orient_matrix_UB_21      0.0185673000
_diffrn_orient_matrix_UB_22      0.0034670000
_diffrn_orient_matrix_UB_23      -0.0408619000
_diffrn_orient_matrix_UB_31      0.0016642000
_diffrn_orient_matrix_UB_32      0.0540800000
_diffrn_orient_matrix_UB_33      0.0103914000
_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                7671
_reflns_number_total             9941
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (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, 2014)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         9941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.071
_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)+(0.0674P)²+0.0920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1299
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using the
program SQUEEZE.
;

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 0.40051(2) 0.80221(2) 0.72948(2) 0.02466(9) Uani 1 1 d . . . . .
P1 P 0.29363(6) 0.60643(5) 0.69535(5) 0.02483(16) Uani 1 1 d . . . . .
P2 P 0.60391(6) 0.93742(5) 0.83286(6) 0.02710(17) Uani 1 1 d . . . . .
N1 N 0.53579(19) 0.71407(16) 0.77605(17) 0.0247(5) Uani 1 1 d . . . . .
N2 N 0.31115(19) 0.84261(17) 0.59735(18) 0.0281(5) Uani 1 1 d . . . . .
N3 N 0.3551(2) 0.84462(18) 0.82501(19) 0.0312(6) Uani 1 1 d . . . . .
C1 C 0.5204(2) 0.6230(2) 0.8082(2) 0.0259(6) Uani 1 1 d . . . . .
C2 C 0.6104(2) 0.5871(2) 0.8701(2) 0.0277(6) Uani 1 1 d . . . . .
H2 H 0.687019 0.625963 0.892033 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5903(3) 0.4975(2) 0.8994(2) 0.0324(7) Uani 1 1 d . . . . .
H3 H 0.653772 0.475465 0.939994 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4803(3) 0.4372(2) 0.8722(2) 0.0305(7) Uani 1 1 d . . . . .
C5 C 0.3905(3) 0.4738(2) 0.8135(2) 0.0308(7) Uani 1 1 d . . . . .
H5 H 0.314381 0.436171 0.795450 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4079(2) 0.5636(2) 0.7803(2) 0.0257(6) Uani 1 1 d . . . . .
C7 C 0.4574(3) 0.3390(2) 0.9032(2) 0.0382(7) Uani 1 1 d . . . . .
H7a H 0.384824 0.329536 0.910622 0.057 Uiso 1 1 calc R U . . .
H7b H 0.519321 0.344104 0.970934 0.057 Uiso 1 1 calc R U . . .
H7c H 0.453028 0.278932 0.848316 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2471(2) 0.5124(2) 0.5627(2) 0.0276(6) Uani 1 1 d . . . . .
H8 H 0.190548 0.537835 0.509878 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3503(3) 0.5154(2) 0.5349(2) 0.0321(7) Uani 1 1 d . . . . .
H9a H 0.385839 0.588005 0.541905 0.048 Uiso 1 1 calc R U . . .
H9b H 0.325251 0.472620 0.461710 0.048 Uiso 1 1 calc R U . . .
H9c H 0.405823 0.487641 0.583314 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1897(3) 0.4009(2) 0.5530(2) 0.0333(7) Uani 1 1 d . . . . .
H10a H 0.242668 0.374155 0.604958 0.050 Uiso 1 1 calc R U . . .
H10b H 0.168332 0.356180 0.481258 0.050 Uiso 1 1 calc R U . . .
H10c H 0.121028 0.400341 0.566513 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1761(2) 0.5759(2) 0.7360(2) 0.0306(6) Uani 1 1 d . . . . .
H11 H 0.156259 0.498755 0.727285 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2110(3) 0.6335(2) 0.8535(2) 0.0393(8) Uani 1 1 d . . . . .
H12a H 0.278707 0.615416 0.898096 0.059 Uiso 1 1 calc R U . . .
H12b H 0.148014 0.612444 0.873541 0.059 Uiso 1 1 calc R U . . .
H12c H 0.228388 0.709428 0.863457 0.059 Uiso 1 1 calc R U . . .
C13 C 0.0700(3) 0.6026(2) 0.6641(3) 0.0406(8) Uani 1 1 d . . . . .
H13a H 0.087388 0.678050 0.671489 0.061 Uiso 1 1 calc R U . . .
H13b H 0.007112 0.583381 0.684828 0.061 Uiso 1 1 calc R U . . .
H13c H 0.047683 0.563579 0.590117 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6385(2) 0.7477(2) 0.7669(2) 0.0253(6) Uani 1 1 d . . . . .
C15 C 0.6935(2) 0.6794(2) 0.7281(2) 0.0271(6) Uani 1 1 d . . . . .
H15 H 0.662659 0.605750 0.709499 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7920(3) 0.7179(2) 0.7168(2) 0.0328(7) Uani 1 1 d . . . . .
H16 H 0.827833 0.669625 0.691047 0.039 Uiso 1 1 calc R U . . .
C17 C 0.8407(2) 0.8251(2) 0.7417(2) 0.0317(7) Uani 1 1 d . . . . .
C18 C 0.7866(2) 0.8922(2) 0.7795(2) 0.0324(7) Uani 1 1 d . . . . .
H18 H 0.817952 0.965648 0.797351 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6869(2) 0.8561(2) 0.7925(2) 0.0267(6) Uani 1 1 d . . . . .
C20 C 0.9447(3) 0.8644(3) 0.7235(3) 0.0465(9) Uani 1 1 d . . . . .
H20a H 0.923969 0.850092 0.647112 0.070 Uiso 1 1 calc R U . . .
H20b H 1.003027 0.828559 0.754113 0.070 Uiso 1 1 calc R U . . .
H20c H 0.974933 0.940081 0.757482 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6494(3) 1.0648(2) 0.8119(2) 0.0336(7) Uani 1 1 d . . . . .
H21 H 0.734726 1.088289 0.848205 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6150(3) 1.0569(2) 0.6944(3) 0.0391(8) Uani 1 1 d . . . . .
H22a H 0.531551 1.033903 0.656747 0.059 Uiso 1 1 calc R U . . .
H22b H 0.648491 1.005925 0.664300 0.059 Uiso 1 1 calc R U . . .
H22c H 0.642816 1.125623 0.686831 0.059 Uiso 1 1 calc R U . . .
C23 C 0.6027(3) 1.1474(2) 0.8629(3) 0.0425(8) Uani 1 1 d . . . . .
H23a H 0.519238 1.123363 0.833315 0.064 Uiso 1 1 calc R U . . .
H23b H 0.624910 1.213731 0.848067 0.064 Uiso 1 1 calc R U . . .
H23c H 0.634234 1.157985 0.939778 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6564(2) 0.9666(2) 0.9790(2) 0.0323(7) Uani 1 1 d . . . . .
H24 H 0.612395 1.013567 1.001342 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7826(3) 1.0252(2) 1.0378(2) 0.0409(8) Uani 1 1 d . . . . .
H25a H 0.804923 1.039984 1.114446 0.061 Uiso 1 1 calc R U . . .
H25b H 0.795277 1.091344 1.019710 0.061 Uiso 1 1 calc R U . . .
H25c H 0.828520 0.981988 1.016902 0.061 Uiso 1 1 calc R U . . .
C26 C 0.6332(3) 0.8685(2) 1.0132(2) 0.0368(7) Uani 1 1 d . . . . .
H26a H 0.680668 0.823396 0.998652 0.055 Uiso 1 1 calc R U . . .
H26b H 0.552409 0.830598 0.973578 0.055 Uiso 1 1 calc R U . . .
H26c H 0.651716 0.888270 1.089345 0.055 Uiso 1 1 calc R U . . .
C27 C 0.3289(2) 0.7842(2) 0.5096(2) 0.0278(6) Uani 1 1 d . . . . .
C28 C 0.2397(3) 0.7109(2) 0.4201(2) 0.0327(7) Uani 1 1 d . . . . .
H28 H 0.163525 0.701248 0.414332 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2608(3) 0.6523(2) 0.3400(2) 0.0341(7) Uani 1 1 d . . . . .
C30 C 0.3725(3) 0.6657(2) 0.3492(2) 0.0328(7) Uani 1 1 d . . . . .
H30 H 0.387130 0.626023 0.294046 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4627(3) 0.7357(2) 0.4372(2) 0.0303(6) Uani 1 1 d . . . . .
C32 C 0.4389(2) 0.7948(2) 0.5167(2) 0.0279(6) Uani 1 1 d . . . . .
H32 H 0.500252 0.843573 0.577166 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1640(3) 0.5734(2) 0.2438(2) 0.0484(9) Uani 1 1 d . . . . .
H33a H 0.159360 0.593526 0.179704 0.073 Uiso 1 1 calc R U . . .
H33b H 0.091900 0.571833 0.251173 0.073 Uiso 1 1 calc R U . . .
H33c H 0.178112 0.503673 0.238272 0.073 Uiso 1 1 calc R U . . .
C34 C 0.5839(3) 0.7526(2) 0.4465(3) 0.0406(8) Uani 1 1 d . . . . .
H34a H 0.611755 0.824388 0.445608 0.061 Uiso 1 1 calc R U . . .
H34b H 0.585889 0.702745 0.386710 0.061 Uiso 1 1 calc R U . . .
H34c H 0.632692 0.741799 0.513256 0.061 Uiso 1 1 calc R U . . .
C35 C 0.2275(3) 0.9083(2) 0.5741(2) 0.0332(7) Uani 1 1 d . . . . .
C36 C 0.2727(3) 1.0050(3) 0.6707(3) 0.0501(9) Uani 1 1 d . . . . .
H36a H 0.344046 1.048367 0.676398 0.075 Uiso 1 1 calc R U . . .
H36b H 0.286900 0.982524 0.735133 0.075 Uiso 1 1 calc R U . . .
H36c H 0.215934 1.045912 0.662133 0.075 Uiso 1 1 calc R U . . .
C37 C 0.1111(3) 0.8483(3) 0.5608(3) 0.0565(10) Uani 1 1 d . . . . .
H37a H 0.058079 0.892884 0.547802 0.085 Uiso 1 1 calc R U . . .
H37b H 0.118645 0.828270 0.625580 0.085 Uiso 1 1 calc R U . . .
H37c H 0.081736 0.785091 0.500553 0.085 Uiso 1 1 calc R U . . .
C38 C 0.2191(3) 0.9462(2) 0.4772(2) 0.0371(7) Uani 1 1 d . . . . .
H38a H 0.185119 0.885996 0.413509 0.056 Uiso 1 1 calc R U . . .
H38b H 0.295606 0.981334 0.486496 0.056 Uiso 1 1 calc R U . . .
H38c H 0.171037 0.995449 0.469335 0.056 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
Nb1 P1 2.6325(7) . ?
Nb1 P2 2.6439(8) . ?
Nb1 N1 2.259(2) . ?
Nb1 N2 2.039(2) . ?
Nb1 N3 1.698(2) . ?
P1 C6 1.800(3) . ?
P1 C8 1.856(3) . ?
P1 C11 1.838(3) . ?
P2 C19 1.813(3) . ?
P2 C21 1.840(3) . ?
P2 C24 1.852(3) . ?
N1 C1 1.401(3) . ?
N1 C14 1.402(3) . ?
N2 C27 1.445(3) . ?
N2 C35 1.500(4) . ?
C1 C2 1.406(4) . ?
C1 C6 1.418(4) . ?
C2 C3 1.370(4) . ?
C3 C4 1.396(4) . ?
C4 C5 1.393(4) . ?
C4 C7 1.494(4) . ?
C5 C6 1.398(4) . ?
C8 C9 1.529(4) . ?
C8 C10 1.521(4) . ?
C11 C12 1.542(4) . ?
C11 C13 1.534(4) . ?
C14 C15 1.401(4) . ?
C14 C19 1.407(4) . ?
C15 C16 1.382(4) . ?
C16 C17 1.395(4) . ?
C17 C18 1.376(4) . ?
C17 C20 1.502(4) . ?
C18 C19 1.401(4) . ?
C21 C22 1.527(4) . ?
C21 C23 1.533(4) . ?
C24 C25 1.525(4) . ?
C24 C26 1.518(4) . ?
C27 C28 1.405(4) . ?
C27 C32 1.380(4) . ?
C28 C29 1.386(4) . ?
C29 C30 1.391(4) . ?
C29 C33 1.514(4) . ?
C30 C31 1.383(4) . ?
C31 C32 1.404(4) . ?
C31 C34 1.510(4) . ?
C35 C36 1.534(4) . ?
C35 C37 1.523(4) . ?
C35 C38 1.528(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
P1 Nb1 P2 141.94(3) . . ?
N1 Nb1 P1 73.03(6) . . ?
N1 Nb1 P2 70.63(6) . . ?
N2 Nb1 P1 104.99(7) . . ?
N2 Nb1 P2 108.92(7) . . ?
N2 Nb1 N1 136.50(8) . . ?
N3 Nb1 P1 91.39(8) . . ?
N3 Nb1 P2 93.59(8) . . ?
N3 Nb1 N1 114.63(10) . . ?
N3 Nb1 N2 108.83(10) . . ?
C6 P1 Nb1 100.20(9) . . ?
C6 P1 C8 103.64(13) . . ?
C6 P1 C11 105.31(13) . . ?
C8 P1 Nb1 118.93(9) . . ?
C11 P1 Nb1 120.73(10) . . ?
C11 P1 C8 105.60(13) . . ?
C19 P2 Nb1 98.30(9) . . ?
C19 P2 C21 105.63(13) . . ?
C19 P2 C24 107.20(13) . . ?
C21 P2 Nb1 126.91(11) . . ?
C21 P2 C24 103.92(13) . . ?
C24 P2 Nb1 113.17(9) . . ?
C1 N1 Nb1 123.48(17) . . ?
C1 N1 C14 117.4(2) . . ?
C14 N1 Nb1 119.00(17) . . ?
C27 N2 Nb1 108.06(16) . . ?
C27 N2 C35 118.0(2) . . ?
C35 N2 Nb1 133.66(18) . . ?
N1 C1 C2 124.1(2) . . ?
N1 C1 C6 119.1(2) . . ?
C2 C1 C6 116.8(3) . . ?
C3 C2 C1 121.5(3) . . ?
C2 C3 C4 122.8(3) . . ?
C3 C4 C7 123.2(3) . . ?
C5 C4 C3 116.2(3) . . ?
C5 C4 C7 120.6(3) . . ?
C4 C5 C6 122.5(3) . . ?
C1 C6 P1 116.3(2) . . ?
C5 C6 P1 123.5(2) . . ?
C5 C6 C1 120.2(3) . . ?
C9 C8 P1 108.59(18) . . ?
C10 C8 P1 114.44(19) . . ?
C10 C8 C9 111.0(2) . . ?
C12 C11 P1 111.6(2) . . ?
C13 C11 P1 110.3(2) . . ?
C13 C11 C12 110.7(2) . . ?
N1 C14 C19 118.7(2) . . ?
C15 C14 N1 123.6(2) . . ?
C15 C14 C19 117.5(3) . . ?
C16 C15 C14 120.7(3) . . ?
C15 C16 C17 122.4(3) . . ?
C16 C17 C20 121.0(3) . . ?
C18 C17 C16 116.9(3) . . ?
C18 C17 C20 122.0(3) . . ?
C17 C18 C19 122.3(3) . . ?
C14 C19 P2 114.0(2) . . ?
C18 C19 P2 125.7(2) . . ?
C18 C19 C14 120.2(2) . . ?
C22 C21 P2 112.01(19) . . ?
C22 C21 C23 110.9(3) . . ?
C23 C21 P2 110.7(2) . . ?
C25 C24 P2 113.1(2) . . ?
C26 C24 P2 111.99(18) . . ?
C26 C24 C25 110.2(3) . . ?
C28 C27 N2 122.7(3) . . ?
C32 C27 N2 119.1(2) . . ?
C32 C27 C28 118.1(3) . . ?
C29 C28 C27 121.1(3) . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 C33 120.7(3) . . ?
C30 C29 C33 120.0(3) . . ?
C31 C30 C29 121.1(3) . . ?
C30 C31 C32 118.4(3) . . ?
C30 C31 C34 121.4(3) . . ?
C32 C31 C34 120.1(3) . . ?
C27 C32 C31 121.9(3) . . ?
N2 C35 C36 107.0(2) . . ?
N2 C35 C37 110.4(2) . . ?
N2 C35 C38 111.6(2) . . ?
C37 C35 C36 108.3(3) . . ?
C37 C35 C38 111.4(3) . . ?
C38 C35 C36 108.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.078
_oxdiff_exptl_absorpt_empirical_full_min 0.418
