# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p21n

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H36 Cl5 N2 Nb'
_chemical_formula_weight         658.74

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.2250(17)
_cell_length_b                   17.760(3)
_cell_length_c                   17.334(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.682(2)
_cell_angle_gamma                90.00
_cell_volume                     3058.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8942
_cell_measurement_theta_min      2.2935
_cell_measurement_theta_max      27.090

_exptl_crystal_description       prism
_exptl_crystal_colour            bright-orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8352
_exptl_absorpt_correction_T_max  0.8761
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1262 (selected reflections only, before parameter refinement)
 R(int) =  0.0577 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28128
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5338
_reflns_number_gt                4171
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. The following restraints
 were applied (given as SHELXL lines): 
 EQIV $1 1-X, 1-Y, -Z
 DFIX -2.11 .01 H2 H15B_$1 
 SIMU 0.01 $C
 ISOR CL2 c14'
 SADI N1 C4 N1 C4' 
 same c4' > c15'
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+45.2159P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5338
_refine_ls_number_parameters     435
_refine_ls_number_restraints     420
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.1049
_refine_ls_wR_factor_ref         0.2121
_refine_ls_wR_factor_gt          0.1960
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.46996(10) 0.19228(5) 0.20213(7) 0.0587(3) Uani 1 1 d . . .
Cl1 Cl 0.5464(3) 0.11548(13) 0.31504(19) 0.0674(8) Uani 1 1 d . A .
Cl2 Cl 0.554(2) 0.2989(6) 0.2628(11) 0.044(3) Uani 0.66(5) 1 d PU A 1
Cl2' Cl 0.607(3) 0.2875(6) 0.2938(19) 0.031(5) Uani 0.34(5) 1 d P A 2
Cl3 Cl 0.6596(3) 0.17444(19) 0.15103(19) 0.0781(9) Uani 1 1 d . A .
Cl4 Cl 0.3745(3) 0.08585(13) 0.1360(2) 0.0714(9) Uani 1 1 d . A .
Cl5 Cl 0.2643(3) 0.22425(12) 0.2286(2) 0.0701(9) Uani 1 1 d . A .
C1 C 0.3900(11) 0.2677(5) 0.0860(7) 0.058(3) Uani 1 1 d . A .
N1 N 0.4051(10) 0.3447(4) 0.0777(6) 0.068(3) Uani 1 1 d D . .
N2 N 0.3204(8) 0.2453(4) 0.0139(6) 0.060(3) Uani 1 1 d . . .
C2 C 0.3451(14) 0.3668(6) 0.0024(9) 0.083(3) Uani 1 1 d U A .
H2 H 0.3423 0.4165 -0.0183 0.100 Uiso 1 1 calc RD . .
C3 C 0.2911(13) 0.3057(5) -0.0365(9) 0.079(3) Uani 1 1 d U A .
H3 H 0.2409 0.3040 -0.0901 0.095 Uiso 1 1 calc R . .
C4 C 0.4473(19) 0.4097(8) 0.1249(11) 0.050(3) Uani 0.535(7) 1 d PDU A 1
C5 C 0.356(2) 0.4469(7) 0.1582(11) 0.049(3) Uani 0.535(7) 1 d PDU A 1
C6 C 0.409(2) 0.5132(8) 0.1995(11) 0.058(3) Uani 0.535(7) 1 d PDU A 1
H6 H 0.3541 0.5400 0.2277 0.069 Uiso 0.535(7) 1 calc PR A 1
C7 C 0.527(2) 0.5387(10) 0.2007(12) 0.065(3) Uani 0.535(7) 1 d PDU A 1
H7 H 0.5524 0.5858 0.2256 0.077 Uiso 0.535(7) 1 calc PR A 1
C8 C 0.616(2) 0.5013(9) 0.1677(12) 0.063(3) Uani 0.535(7) 1 d PDU A 1
H8 H 0.7040 0.5209 0.1721 0.075 Uiso 0.535(7) 1 calc PR A 1
C9 C 0.577(2) 0.4332(9) 0.1271(11) 0.056(3) Uani 0.535(7) 1 d PDU A 1
C10 C 0.2159(17) 0.4207(9) 0.1540(10) 0.051(3) Uani 0.535(7) 1 d PDU A 1
H10 H 0.2104 0.3670 0.1361 0.061 Uiso 0.535(7) 1 calc PR A 1
C11 C 0.1123(18) 0.4658(11) 0.0911(12) 0.066(5) Uani 0.535(7) 1 d PDU A 1
H11A H 0.0214 0.4470 0.0892 0.099 Uiso 0.535(7) 1 calc PR A 1
H11B H 0.1323 0.4595 0.0389 0.099 Uiso 0.535(7) 1 calc PR A 1
H11C H 0.1177 0.5192 0.1055 0.099 Uiso 0.535(7) 1 calc PR A 1
C12 C 0.185(2) 0.4223(10) 0.2362(12) 0.064(4) Uani 0.535(7) 1 d PDU A 1
H12A H 0.0923 0.4046 0.2320 0.096 Uiso 0.535(7) 1 calc PR A 1
H12B H 0.1936 0.4739 0.2568 0.096 Uiso 0.535(7) 1 calc PR A 1
H12C H 0.2477 0.3894 0.2724 0.096 Uiso 0.535(7) 1 calc PR A 1
C13 C 0.676(2) 0.3884(11) 0.0918(11) 0.059(3) Uani 0.535(7) 1 d PDU A 1
H13 H 0.6345 0.3383 0.0745 0.071 Uiso 0.535(7) 1 calc PR A 1
C14 C 0.805(2) 0.3754(13) 0.1550(12) 0.077(5) Uani 0.535(7) 1 d PDU A 1
H14A H 0.8680 0.3457 0.1323 0.115 Uiso 0.535(7) 1 calc PR A 1
H14B H 0.7851 0.3481 0.1999 0.115 Uiso 0.535(7) 1 calc PR A 1
H14C H 0.8466 0.4240 0.1733 0.115 Uiso 0.535(7) 1 calc PR A 1
C15 C 0.708(2) 0.4279(8) 0.0191(11) 0.059(5) Uani 0.535(7) 1 d PDU A 1
H15A H 0.7695 0.3965 -0.0026 0.089 Uiso 0.535(7) 1 calc PR A 1
H15B H 0.7500 0.4768 0.0352 0.089 Uiso 0.535(7) 1 calc PR A 1
H15C H 0.6243 0.4355 -0.0216 0.089 Uiso 0.535(7) 1 calc PR A 1
C4' C 0.497(2) 0.3944(10) 0.1382(12) 0.054(3) Uani 0.465(7) 1 d PDU A 2
C5' C 0.446(2) 0.4406(9) 0.1902(12) 0.054(3) Uani 0.465(7) 1 d PDU A 2
C6' C 0.524(3) 0.5016(10) 0.2293(13) 0.059(3) Uani 0.465(7) 1 d PDU A 2
H6' H 0.4868 0.5329 0.2630 0.071 Uiso 0.465(7) 1 calc PR A 2
C7' C 0.643(3) 0.5162(10) 0.2211(13) 0.060(3) Uani 0.465(7) 1 d PDU A 2
H7' H 0.6890 0.5599 0.2449 0.072 Uiso 0.465(7) 1 calc PR A 2
C8' C 0.703(2) 0.4683(10) 0.1775(11) 0.057(3) Uani 0.465(7) 1 d PDU A 2
H8' H 0.7933 0.4773 0.1746 0.068 Uiso 0.465(7) 1 calc PR A 2
C9' C 0.633(2) 0.4063(10) 0.1373(12) 0.054(3) Uani 0.465(7) 1 d PDU A 2
C10' C 0.306(2) 0.4289(10) 0.2004(11) 0.056(3) Uani 0.465(7) 1 d PDU A 2
H10' H 0.2756 0.3788 0.1765 0.067 Uiso 0.465(7) 1 calc PR A 2
C11' C 0.303(3) 0.4240(11) 0.2891(12) 0.065(5) Uani 0.465(7) 1 d PDU A 2
H11D H 0.2103 0.4167 0.2937 0.097 Uiso 0.465(7) 1 calc PR A 2
H11E H 0.3389 0.4708 0.3160 0.097 Uiso 0.465(7) 1 calc PR A 2
H11F H 0.3586 0.3815 0.3138 0.097 Uiso 0.465(7) 1 calc PR A 2
C12' C 0.208(2) 0.4872(11) 0.1544(13) 0.063(4) Uani 0.465(7) 1 d PDU A 2
H12D H 0.1176 0.4779 0.1629 0.095 Uiso 0.465(7) 1 calc PR A 2
H12E H 0.2049 0.4831 0.0977 0.095 Uiso 0.465(7) 1 calc PR A 2
H12F H 0.2374 0.5378 0.1732 0.095 Uiso 0.465(7) 1 calc PR A 2
C13' C 0.701(2) 0.3558(10) 0.0868(11) 0.054(3) Uani 0.465(7) 1 d PDU A 2
H13' H 0.6437 0.3100 0.0719 0.064 Uiso 0.465(7) 1 calc PR A 2
C14' C 0.838(2) 0.3306(10) 0.1339(11) 0.057(5) Uani 0.465(7) 1 d PDU A 2
H14D H 0.8789 0.2974 0.1010 0.085 Uiso 0.465(7) 1 calc PR A 2
H14E H 0.8280 0.3033 0.1813 0.085 Uiso 0.465(7) 1 calc PR A 2
H14F H 0.8954 0.3747 0.1499 0.085 Uiso 0.465(7) 1 calc PR A 2
C15' C 0.710(3) 0.3968(11) 0.0095(12) 0.058(5) Uani 0.465(7) 1 d PDU A 2
H15D H 0.7492 0.3630 -0.0235 0.087 Uiso 0.465(7) 1 calc PR A 2
H15E H 0.7661 0.4417 0.0227 0.087 Uiso 0.465(7) 1 calc PR A 2
H15F H 0.6191 0.4116 -0.0197 0.087 Uiso 0.465(7) 1 calc PR A 2
C16 C 0.2785(9) 0.1715(5) -0.0183(8) 0.062(2) Uani 1 1 d U A .
C17 C 0.3630(9) 0.1338(5) -0.0565(7) 0.062(2) Uani 1 1 d U . .
C18 C 0.3181(10) 0.0666(5) -0.0946(8) 0.077(3) Uani 1 1 d U A .
H18 H 0.3745 0.0400 -0.1215 0.093 Uiso 1 1 calc R . .
C19 C 0.1949(11) 0.0384(6) -0.0941(9) 0.090(3) Uani 1 1 d U . .
H19 H 0.1666 -0.0079 -0.1202 0.108 Uiso 1 1 calc R A .
C20 C 0.1117(11) 0.0757(6) -0.0567(9) 0.086(3) Uani 1 1 d U A .
H20 H 0.0257 0.0550 -0.0575 0.103 Uiso 1 1 calc R . .
C21 C 0.1505(10) 0.1459(6) -0.0158(9) 0.077(3) Uani 1 1 d U . .
C22 C 0.4984(9) 0.1648(5) -0.0627(7) 0.054(2) Uani 1 1 d U A .
H22 H 0.5246 0.2045 -0.0210 0.065 Uiso 1 1 calc R . .
C23 C 0.6078(9) 0.1045(6) -0.0460(6) 0.061(3) Uani 1 1 d U . .
H23A H 0.6940 0.1268 -0.0493 0.091 Uiso 1 1 calc R A .
H23B H 0.5842 0.0640 -0.0853 0.091 Uiso 1 1 calc R . .
H23C H 0.6156 0.0838 0.0073 0.091 Uiso 1 1 calc R . .
C24 C 0.4904(13) 0.2021(7) -0.1425(8) 0.081(4) Uani 1 1 d U . .
H24A H 0.5792 0.2217 -0.1442 0.122 Uiso 1 1 calc R A .
H24B H 0.4254 0.2435 -0.1497 0.122 Uiso 1 1 calc R . .
H24C H 0.4615 0.1650 -0.1849 0.122 Uiso 1 1 calc R . .
C25 C 0.0578(11) 0.1902(7) 0.0225(9) 0.089(3) Uani 1 1 d U A .
H25 H 0.1122 0.2300 0.0563 0.106 Uiso 1 1 calc R . .
C26 C -0.0047(11) 0.1397(8) 0.0765(10) 0.115(5) Uani 1 1 d U . .
H26A H -0.0631 0.1701 0.1015 0.172 Uiso 1 1 calc R A .
H26B H 0.0671 0.1171 0.1176 0.172 Uiso 1 1 calc R . .
H26C H -0.0578 0.0998 0.0446 0.172 Uiso 1 1 calc R . .
C27 C -0.0550(12) 0.2296(8) -0.0400(10) 0.110(5) Uani 1 1 d U . .
H27A H -0.1129 0.2582 -0.0130 0.165 Uiso 1 1 calc R A .
H27B H -0.1089 0.1915 -0.0745 0.165 Uiso 1 1 calc R . .
H27C H -0.0146 0.2638 -0.0722 0.165 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 Cl2 2.236(6) . ?
Nb1 Cl4 2.304(3) . ?
Nb1 Cl5 2.326(2) . ?
Nb1 Cl3 2.336(2) . ?
Nb1 Cl1 2.362(4) . ?
Nb1 C1 2.396(12) . ?
Nb1 Cl2' 2.51(3) . ?
C1 N2 1.343(14) . ?
C1 N1 1.387(11) . ?
N1 C2 1.362(16) . ?
N1 C4 1.421(15) . ?
N1 C4' 1.513(17) . ?
N2 C3 1.371(14) . ?
N2 C16 1.450(12) . ?
C2 C3 1.328(16) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.375(18) . ?
C4 C9 1.39(2) . ?
C5 C6 1.42(2) . ?
C5 C10 1.49(2) . ?
C6 C7 1.28(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.36(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(19) . ?
C8 H8 0.9500 . ?
C9 C13 1.52(2) . ?
C10 C12 1.534(18) . ?
C10 C11 1.55(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.52(2) . ?
C13 C15 1.545(17) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C4' C5' 1.408(18) . ?
C4' C9' 1.41(2) . ?
C5' C6' 1.42(2) . ?
C5' C10' 1.50(2) . ?
C6' C7' 1.28(3) . ?
C6' H6' 0.9500 . ?
C7' C8' 1.38(2) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.404(19) . ?
C8' H8' 0.9500 . ?
C9' C13' 1.53(2) . ?
C10' C12' 1.53(2) . ?
C10' C11' 1.55(2) . ?
C10' H10' 1.0000 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' C14' 1.51(2) . ?
C13' C15' 1.546(17) . ?
C13' H13' 1.0000 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16 C17 1.380(14) . ?
C16 C21 1.396(13) . ?
C17 C18 1.388(13) . ?
C17 C22 1.517(13) . ?
C18 C19 1.357(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.357(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.442(17) . ?
C20 H20 0.9500 . ?
C21 C25 1.502(17) . ?
C22 C24 1.517(16) . ?
C22 C23 1.527(12) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.539(16) . ?
C25 C27 1.550(15) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Nb1 Cl4 177.1(7) . . ?
Cl2 Nb1 Cl5 88.0(4) . . ?
Cl4 Nb1 Cl5 90.12(10) . . ?
Cl2 Nb1 Cl3 91.9(3) . . ?
Cl4 Nb1 Cl3 89.55(11) . . ?
Cl5 Nb1 Cl3 167.97(13) . . ?
Cl2 Nb1 Cl1 94.8(6) . . ?
Cl4 Nb1 Cl1 87.50(11) . . ?
Cl5 Nb1 Cl1 96.59(10) . . ?
Cl3 Nb1 Cl1 95.42(12) . . ?
Cl2 Nb1 C1 86.5(6) . . ?
Cl4 Nb1 C1 91.2(3) . . ?
Cl5 Nb1 C1 83.4(2) . . ?
Cl3 Nb1 C1 84.6(2) . . ?
Cl1 Nb1 C1 178.7(3) . . ?
Cl2 Nb1 Cl2' 15.62(19) . . ?
Cl4 Nb1 Cl2' 167.2(7) . . ?
Cl5 Nb1 Cl2' 96.2(4) . . ?
Cl3 Nb1 Cl2' 86.6(3) . . ?
Cl1 Nb1 Cl2' 80.7(7) . . ?
C1 Nb1 Cl2' 100.6(7) . . ?
N2 C1 N1 104.1(10) . . ?
N2 C1 Nb1 128.0(6) . . ?
N1 C1 Nb1 127.9(9) . . ?
C2 N1 C1 110.3(10) . . ?
C2 N1 C4 108.9(12) . . ?
C1 N1 C4 140.1(13) . . ?
C2 N1 C4' 124.1(12) . . ?
C1 N1 C4' 124.6(14) . . ?
C4 N1 C4' 22.2(10) . . ?
C1 N2 C3 110.5(9) . . ?
C1 N2 C16 132.0(9) . . ?
C3 N2 C16 117.5(10) . . ?
C3 C2 N1 106.9(10) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 108.2(13) . . ?
C2 C3 H3 125.9 . . ?
N2 C3 H3 125.9 . . ?
C5 C4 C9 125.8(13) . . ?
C5 C4 N1 119.3(15) . . ?
C9 C4 N1 114.7(12) . . ?
C4 C5 C6 113.6(16) . . ?
C4 C5 C10 124.6(13) . . ?
C6 C5 C10 121.9(13) . . ?
C7 C6 C5 122.8(16) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C6 C7 C8 123.0(16) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C9 119.4(18) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C4 C9 C8 115.2(15) . . ?
C4 C9 C13 123.6(13) . . ?
C8 C9 C13 121.1(16) . . ?
C5 C10 C12 111.0(15) . . ?
C5 C10 C11 111.2(12) . . ?
C12 C10 C11 112.7(13) . . ?
C5 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 109.7(16) . . ?
C9 C13 C15 112.2(14) . . ?
C14 C13 C15 109.8(15) . . ?
C9 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5' C4' C9' 115.8(14) . . ?
C5' C4' N1 121.4(16) . . ?
C9' C4' N1 122.0(13) . . ?
C4' C5' C6' 119.8(17) . . ?
C4' C5' C10' 120.3(15) . . ?
C6' C5' C10' 119.8(15) . . ?
C7' C6' C5' 122.9(17) . . ?
C7' C6' H6' 118.5 . . ?
C5' C6' H6' 118.5 . . ?
C6' C7' C8' 119.6(17) . . ?
C6' C7' H7' 120.2 . . ?
C8' C7' H7' 120.2 . . ?
C7' C8' C9' 121.1(19) . . ?
C7' C8' H8' 119.4 . . ?
C9' C8' H8' 119.4 . . ?
C8' C9' C4' 119.9(16) . . ?
C8' C9' C13' 119.9(16) . . ?
C4' C9' C13' 120.0(14) . . ?
C5' C10' C12' 111.9(15) . . ?
C5' C10' C11' 111.6(16) . . ?
C12' C10' C11' 113.1(15) . . ?
C5' C10' H10' 106.6 . . ?
C12' C10' H10' 106.6 . . ?
C11' C10' H10' 106.6 . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10' C12' H12D 109.5 . . ?
C10' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C10' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C14' C13' C9' 110.6(15) . . ?
C14' C13' C15' 111.8(16) . . ?
C9' C13' C15' 110.3(15) . . ?
C14' C13' H13' 108.0 . . ?
C9' C13' H13' 108.0 . . ?
C15' C13' H13' 108.0 . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13' C15' H15D 109.5 . . ?
C13' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C13' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C17 C16 C21 123.7(10) . . ?
C17 C16 N2 117.6(8) . . ?
C21 C16 N2 118.5(9) . . ?
C16 C17 C18 118.1(10) . . ?
C16 C17 C22 122.9(8) . . ?
C18 C17 C22 118.9(10) . . ?
C19 C18 C17 121.2(12) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.6(11) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 121.7(10) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 114.7(11) . . ?
C16 C21 C25 122.5(11) . . ?
C20 C21 C25 122.8(10) . . ?
C17 C22 C24 111.7(9) . . ?
C17 C22 C23 111.8(8) . . ?
C24 C22 C23 110.9(9) . . ?
C17 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 111.1(10) . . ?
C21 C25 C27 111.7(12) . . ?
C26 C25 C27 109.9(9) . . ?
C21 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 Nb1 C1 N2 -179.9(8) . . . . ?
Cl4 Nb1 C1 N2 -1.6(7) . . . . ?
Cl5 Nb1 C1 N2 -91.6(7) . . . . ?
Cl3 Nb1 C1 N2 87.8(7) . . . . ?
Cl1 Nb1 C1 N2 -3(10) . . . . ?
Cl2' Nb1 C1 N2 173.3(8) . . . . ?
Cl2 Nb1 C1 N1 0.1(8) . . . . ?
Cl4 Nb1 C1 N1 178.4(7) . . . . ?
Cl5 Nb1 C1 N1 88.4(7) . . . . ?
Cl3 Nb1 C1 N1 -92.1(7) . . . . ?
Cl1 Nb1 C1 N1 177(100) . . . . ?
Cl2' Nb1 C1 N1 -6.6(9) . . . . ?
N2 C1 N1 C2 0.2(11) . . . . ?
Nb1 C1 N1 C2 -179.8(7) . . . . ?
N2 C1 N1 C4 168.9(15) . . . . ?
Nb1 C1 N1 C4 -11(2) . . . . ?
N2 C1 N1 C4' -169.1(11) . . . . ?
Nb1 C1 N1 C4' 10.9(14) . . . . ?
N1 C1 N2 C3 -1.1(10) . . . . ?
Nb1 C1 N2 C3 178.9(7) . . . . ?
N1 C1 N2 C16 176.0(9) . . . . ?
Nb1 C1 N2 C16 -4.0(14) . . . . ?
C1 N1 C2 C3 0.8(13) . . . . ?
C4 N1 C2 C3 -171.6(11) . . . . ?
C4' N1 C2 C3 170.2(12) . . . . ?
N1 C2 C3 N2 -1.4(14) . . . . ?
C1 N2 C3 C2 1.6(13) . . . . ?
C16 N2 C3 C2 -175.9(9) . . . . ?
C2 N1 C4 C5 83.6(18) . . . . ?
C1 N1 C4 C5 -85(3) . . . . ?
C4' N1 C4 C5 -140(4) . . . . ?
C2 N1 C4 C9 -91.1(19) . . . . ?
C1 N1 C4 C9 100.1(19) . . . . ?
C4' N1 C4 C9 46(3) . . . . ?
C9 C4 C5 C6 -2(3) . . . . ?
N1 C4 C5 C6 -176.3(16) . . . . ?
C9 C4 C5 C10 179.2(18) . . . . ?
N1 C4 C5 C10 5(3) . . . . ?
C4 C5 C6 C7 5(3) . . . . ?
C10 C5 C6 C7 -177(2) . . . . ?
C5 C6 C7 C8 -5(4) . . . . ?
C6 C7 C8 C9 3(4) . . . . ?
C5 C4 C9 C8 0(3) . . . . ?
N1 C4 C9 C8 174.5(17) . . . . ?
C5 C4 C9 C13 177.7(19) . . . . ?
N1 C4 C9 C13 -8(3) . . . . ?
C7 C8 C9 C4 0(3) . . . . ?
C7 C8 C9 C13 -178.0(19) . . . . ?
C4 C5 C10 C12 131.3(19) . . . . ?
C6 C5 C10 C12 -47(2) . . . . ?
C4 C5 C10 C11 -102(2) . . . . ?
C6 C5 C10 C11 79(2) . . . . ?
C4 C9 C13 C14 -125(2) . . . . ?
C8 C9 C13 C14 52(2) . . . . ?
C4 C9 C13 C15 112(2) . . . . ?
C8 C9 C13 C15 -70(2) . . . . ?
C2 N1 C4' C5' 90(2) . . . . ?
C1 N1 C4' C5' -102(2) . . . . ?
C4 N1 C4' C5' 39(2) . . . . ?
C2 N1 C4' C9' -79(2) . . . . ?
C1 N1 C4' C9' 89(2) . . . . ?
C4 N1 C4' C9' -131(4) . . . . ?
C9' C4' C5' C6' 9(3) . . . . ?
N1 C4' C5' C6' -161.6(19) . . . . ?
C9' C4' C5' C10' -175.5(19) . . . . ?
N1 C4' C5' C10' 14(3) . . . . ?
C4' C5' C6' C7' -2(4) . . . . ?
C10' C5' C6' C7' -178(2) . . . . ?
C5' C6' C7' C8' -5(4) . . . . ?
C6' C7' C8' C9' 4(4) . . . . ?
C7' C8' C9' C4' 3(3) . . . . ?
C7' C8' C9' C13' 177.7(19) . . . . ?
C5' C4' C9' C8' -9(3) . . . . ?
N1 C4' C9' C8' 161.1(18) . . . . ?
C5' C4' C9' C13' 176.1(18) . . . . ?
N1 C4' C9' C13' -14(3) . . . . ?
C4' C5' C10' C12' -102(2) . . . . ?
C6' C5' C10' C12' 74(2) . . . . ?
C4' C5' C10' C11' 130(2) . . . . ?
C6' C5' C10' C11' -54(2) . . . . ?
C8' C9' C13' C14' 51(2) . . . . ?
C4' C9' C13' C14' -134(2) . . . . ?
C8' C9' C13' C15' -73(3) . . . . ?
C4' C9' C13' C15' 102(2) . . . . ?
C1 N2 C16 C17 -92.2(14) . . . . ?
C3 N2 C16 C17 84.7(12) . . . . ?
C1 N2 C16 C21 93.9(13) . . . . ?
C3 N2 C16 C21 -89.2(14) . . . . ?
C21 C16 C17 C18 0.0(18) . . . . ?
N2 C16 C17 C18 -173.5(10) . . . . ?
C21 C16 C17 C22 176.2(11) . . . . ?
N2 C16 C17 C22 2.7(17) . . . . ?
C16 C17 C18 C19 -0.4(18) . . . . ?
C22 C17 C18 C19 -176.7(11) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C17 C16 C21 C20 0.1(18) . . . . ?
N2 C16 C21 C20 173.6(10) . . . . ?
C17 C16 C21 C25 -176.7(11) . . . . ?
N2 C16 C21 C25 -3.2(18) . . . . ?
C19 C20 C21 C16 0.1(18) . . . . ?
C19 C20 C21 C25 176.9(12) . . . . ?
C16 C17 C22 C24 -98.9(13) . . . . ?
C18 C17 C22 C24 77.3(12) . . . . ?
C16 C17 C22 C23 136.1(11) . . . . ?
C18 C17 C22 C23 -47.7(14) . . . . ?
C16 C21 C25 C26 -133.5(13) . . . . ?
C20 C21 C25 C26 49.9(17) . . . . ?
C16 C21 C25 C27 103.4(15) . . . . ?
C20 C21 C25 C27 -73.1(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.759
_refine_diff_density_min         -2.836
_refine_diff_density_rms         0.142
_database_code_depnum_ccdc_archive 'CCDC 980212'
