#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/65/7116550.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7116550
loop_
_publ_author_name
'Keith Searles'
'Patrick J. Carroll'
'Chun-Hsing Chen'
'Maren Pink'
'Daniel J. Mindiola'
_publ_section_title
;
 Niobium-nitrides derived from nitrogen splitting
;
_journal_name_full               Chem.Commun.
_journal_page_first              3526
_journal_paper_doi               10.1039/C4cc09563D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C92 H94 Cl2 Nb1 O4'
_chemical_formula_sum            'C92 H94 Cl2 Nb O4'
_chemical_formula_weight         1427.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             12-09-19
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2014-11-04 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.412(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.8132(5)
_cell_length_b                   14.3842(4)
_cell_length_c                   17.9838(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3808.3(2)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44469
_diffrn_reflns_theta_full        30.087
_diffrn_reflns_theta_max         30.087
_diffrn_reflns_theta_min         1.471
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1506
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0538
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         11154
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.0014214
_refine_ls_shift/su_mean         0.0000517
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 2.01P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0880
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0877
_reflns_limit_h_max              20
_reflns_limit_h_min              -22
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                9638
_reflns_number_total             11194
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0409
_oxford_refine_ls_scale          0.087104(13)
_oxford_reflns_number_all        11164
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title '12108 in P2(1)/n'
_cod_data_source_file            c4cc09563d2.cif
_cod_data_source_block           12108
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C92 H94 Cl2 Nb1 O4'
_cod_database_code               7116550
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
SUMFIX PART(0001,OCC) AND PART(0002,OCC) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
U(IJ)'S  0.0, 0.005000 = C(38) TO C(381) 
U(IJ)'S  0.0, 0.005000 = C(39) TO C(391) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Nb1 Nb 0.5000 0.5000 1.0000 0.0144 1.0000 Uani S . . .
Cl2 Cl 0.53245(2) 0.44075(2) 0.884973(17) 0.0218 1.0000 Uani . . . .
O1 O 0.37405(6) 0.51011(6) 0.93486(5) 0.0155 1.0000 Uani . . . .
O2 O 0.51339(6) 0.64530(7) 0.97419(6) 0.0219 1.0000 Uani . . . .
C1 C 0.28607(8) 0.53039(9) 0.88863(7) 0.0145 1.0000 Uani . . . .
C2 C 0.26323(8) 0.55091(9) 0.80682(7) 0.0157 1.0000 Uani . . . .
C3 C 0.17361(9) 0.57302(9) 0.76120(7) 0.0183 1.0000 Uani . . . .
C4 C 0.10493(8) 0.57672(9) 0.79276(7) 0.0180 1.0000 Uani . . . .
C5 C 0.12953(9) 0.55455(9) 0.87324(7) 0.0188 1.0000 Uani . . . .
C6 C 0.21839(8) 0.53082(9) 0.92211(7) 0.0158 1.0000 Uani . . . .
C7 C 0.33528(8) 0.54867(9) 0.76923(7) 0.0167 1.0000 Uani . . . .
C8 C 0.37436(9) 0.64349(10) 0.76141(7) 0.0197 1.0000 Uani . . . .
C9 C 0.46291(10) 0.64608(11) 0.76161(9) 0.0280 1.0000 Uani . . . .
C10 C 0.50123(12) 0.72992(13) 0.75177(10) 0.0354 1.0000 Uani . . . .
C11 C 0.45204(12) 0.81162(12) 0.74076(9) 0.0341 1.0000 Uani . . . .
C12 C 0.36540(12) 0.80992(11) 0.74116(10) 0.0330 1.0000 Uani . . . .
C13 C 0.32652(10) 0.72616(10) 0.75163(9) 0.0262 1.0000 Uani . . . .
C14 C 0.30264(9) 0.49574(9) 0.69005(7) 0.0183 1.0000 Uani . . . .
C15 C 0.26875(12) 0.53991(11) 0.61613(8) 0.0293 1.0000 Uani . . . .
C16 C 0.24053(14) 0.48853(13) 0.54581(9) 0.0398 1.0000 Uani . . . .
C17 C 0.24602(13) 0.39276(13) 0.54849(9) 0.0368 1.0000 Uani . . . .
C18 C 0.28021(12) 0.34783(11) 0.62132(10) 0.0324 1.0000 Uani . . . .
C19 C 0.30822(10) 0.39951(10) 0.69161(8) 0.0251 1.0000 Uani . . . .
C20 C 0.00909(9) 0.60890(10) 0.74079(8) 0.0228 1.0000 Uani . . . .
C21 C 0.01398(11) 0.71177(12) 0.71966(11) 0.0375 1.0000 Uani . . . .
C22 C -0.02717(11) 0.55301(13) 0.66279(10) 0.0354 1.0000 Uani . . . .
C23 C -0.05787(10) 0.59938(15) 0.78348(10) 0.0394 1.0000 Uani . . . .
C24 C 0.23917(8) 0.50759(9) 1.00987(7) 0.0171 1.0000 Uani . . . .
C25 C 0.19757(9) 0.58086(10) 1.04754(7) 0.0199 1.0000 Uani . . . .
C26 C 0.11522(10) 0.56716(11) 1.05762(9) 0.0285 1.0000 Uani . . . .
C27 C 0.07786(12) 0.63715(13) 1.08929(11) 0.0391 1.0000 Uani . . . .
C28 C 0.12231(15) 0.72069(13) 1.11187(12) 0.0441 1.0000 Uani . . . .
C29 C 0.20519(14) 0.73448(12) 1.10387(11) 0.0388 1.0000 Uani . . . .
C30 C 0.24212(11) 0.66521(11) 1.07142(9) 0.0279 1.0000 Uani . . . .
C31 C 0.21312(9) 0.40924(10) 1.02466(8) 0.0210 1.0000 Uani . . . .
C32 C 0.16987(10) 0.34710(11) 0.96390(9) 0.0265 1.0000 Uani . . . .
C33 C 0.14906(12) 0.25704(12) 0.98039(11) 0.0368 1.0000 Uani . . . .
C34 C 0.17139(14) 0.22849(12) 1.05846(12) 0.0422 1.0000 Uani . . . .
C35 C 0.21547(14) 0.28930(13) 1.12000(11) 0.0408 1.0000 Uani . . . .
C36 C 0.23658(11) 0.37874(11) 1.10380(9) 0.0302 1.0000 Uani . . . .
C37 C 0.44978(11) 0.71918(11) 0.97508(10) 0.0325 1.0000 Uani . . . .
C38 C 0.4865(2) 0.8066(2) 0.9578(2) 0.0325 0.682(8) Uani . U P 2
C39 C 0.5880(3) 0.7891(3) 0.9932(3) 0.0453 0.682(8) Uani . U P 2
C40 C 0.59772(11) 0.68570(13) 0.97462(12) 0.0400 1.0000 Uani . . . .
C41 C 0.61773(19) 0.53175(15) 0.60000(13) 0.0558 1.0000 Uani . . . .
C42 C 0.70045(16) 0.50341(15) 0.65400(14) 0.0517 1.0000 Uani . . . .
C43 C 0.70386(15) 0.44726(15) 0.71719(12) 0.0485 1.0000 Uani . . . .
C44 C 0.62553(17) 0.41909(16) 0.72541(12) 0.0508 1.0000 Uani . . . .
C45 C 0.54344(16) 0.44738(17) 0.67190(14) 0.0551 1.0000 Uani . . . .
C46 C 0.53933(17) 0.50366(16) 0.60904(14) 0.0553 1.0000 Uani . . . .
C381 C 0.5154(7) 0.8046(5) 0.9943(6) 0.0450 0.318(8) Uani . U P 1
C391 C 0.5873(7) 0.7855(6) 0.9591(6) 0.0361 0.318(8) Uani . U P 1
H31 H 0.1584 0.5860 0.7060 0.0211 1.0000 Uiso . . . .
H51 H 0.0839 0.5559 0.8963 0.0222 1.0000 Uiso . . . .
H71 H 0.3845 0.5132 0.8050 0.0197 1.0000 Uiso . . . .
H91 H 0.4973 0.5891 0.7679 0.0331 1.0000 Uiso . . . .
H101 H 0.5627 0.7320 0.7531 0.0429 1.0000 Uiso . . . .
H111 H 0.4788 0.8690 0.7325 0.0398 1.0000 Uiso . . . .
H121 H 0.3317 0.8669 0.7348 0.0406 1.0000 Uiso . . . .
H131 H 0.2659 0.7247 0.7516 0.0317 1.0000 Uiso . . . .
H151 H 0.2651 0.6057 0.6137 0.0344 1.0000 Uiso . . . .
H161 H 0.2193 0.5193 0.4955 0.0481 1.0000 Uiso . . . .
H171 H 0.2231 0.3576 0.5002 0.0429 1.0000 Uiso . . . .
H181 H 0.2856 0.2813 0.6242 0.0373 1.0000 Uiso . . . .
H191 H 0.3312 0.3684 0.7417 0.0305 1.0000 Uiso . . . .
H211 H -0.0448 0.7334 0.6871 0.0455 1.0000 Uiso . . . .
H212 H 0.0367 0.7482 0.7666 0.0455 1.0000 Uiso . . . .
H213 H 0.0537 0.7181 0.6904 0.0455 1.0000 Uiso . . . .
H221 H -0.0867 0.5731 0.6301 0.0438 1.0000 Uiso . . . .
H222 H -0.0294 0.4882 0.6737 0.0438 1.0000 Uiso . . . .
H223 H 0.0120 0.5608 0.6329 0.0438 1.0000 Uiso . . . .
H231 H -0.1162 0.6206 0.7496 0.0496 1.0000 Uiso . . . .
H232 H -0.0377 0.6359 0.8311 0.0496 1.0000 Uiso . . . .
H233 H -0.0615 0.5362 0.7970 0.0496 1.0000 Uiso . . . .
H241 H 0.3034 0.5121 1.0363 0.0204 1.0000 Uiso . . . .
H261 H 0.0851 0.5091 1.0430 0.0335 1.0000 Uiso . . . .
H271 H 0.0204 0.6268 1.0942 0.0472 1.0000 Uiso . . . .
H281 H 0.0979 0.7702 1.1343 0.0521 1.0000 Uiso . . . .
H291 H 0.2365 0.7919 1.1197 0.0450 1.0000 Uiso . . . .
H301 H 0.2994 0.6755 1.0659 0.0322 1.0000 Uiso . . . .
H321 H 0.1543 0.3663 0.9095 0.0308 1.0000 Uiso . . . .
H331 H 0.1189 0.2153 0.9375 0.0428 1.0000 Uiso . . . .
H341 H 0.1556 0.1665 1.0697 0.0492 1.0000 Uiso . . . .
H351 H 0.2323 0.2695 1.1741 0.0491 1.0000 Uiso . . . .
H361 H 0.2661 0.4205 1.1468 0.0354 1.0000 Uiso . . . .
H381 H 0.4706 0.8578 0.9845 0.0420 0.682(8) Uiso . . P 2
H382 H 0.4662 0.8184 0.9029 0.0420 0.682(8) Uiso . . P 2
H391 H 0.6098 0.8012 1.0482 0.0581 0.682(8) Uiso . . P 2
H392 H 0.6163 0.8298 0.9672 0.0581 0.682(8) Uiso . . P 2
H411 H 0.6164 0.5703 0.5568 0.0666 1.0000 Uiso . . . .
H421 H 0.7546 0.5228 0.6470 0.0585 1.0000 Uiso . . . .
H431 H 0.7614 0.4283 0.7550 0.0557 1.0000 Uiso . . . .
H441 H 0.6275 0.3802 0.7685 0.0621 1.0000 Uiso . . . .
H451 H 0.4887 0.4257 0.6769 0.0659 1.0000 Uiso . . . .
H461 H 0.4815 0.5238 0.5733 0.0663 1.0000 Uiso . . . .
H3811 H 0.5447 0.8147 1.0514 0.0517 0.318(8) Uiso . . P 1
H3812 H 0.4852 0.8610 0.9714 0.0517 0.318(8) Uiso . . P 1
H3911 H 0.6476 0.8178 0.9900 0.0463 0.318(8) Uiso . . P 1
H3912 H 0.5736 0.8032 0.9059 0.0463 0.318(8) Uiso . . P 1
H371 H 0.4443 0.7219 1.0260 0.0396 0.682(8) Uiso . . P 2
H372 H 0.3915 0.7074 0.9353 0.0396 0.682(8) Uiso . . P 2
H401 H 0.6489 0.6583 1.0147 0.0494 0.682(8) Uiso . . P 2
H402 H 0.6036 0.6783 0.9239 0.0494 0.682(8) Uiso . . P 2
H403 H 0.6444 0.6749 1.0250 0.0494 0.318(8) Uiso . . P 1
H404 H 0.6140 0.6566 0.9339 0.0494 0.318(8) Uiso . . P 1
H373 H 0.4249 0.7089 1.0153 0.0396 0.318(8) Uiso . . P 1
H374 H 0.4016 0.7255 0.9247 0.0396 0.318(8) Uiso . . P 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Nb -2.0727 0.6215 17.6142 1.1887 12.0144 11.7660 4.0418 0.2048 3.5335 69.7957
3.7559 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 2_667 Nb1 Cl2 2_667 95.01(3) yes
O2 2_667 Nb1 O1 2_667 87.52(4) yes
Cl2 2_667 Nb1 O1 2_667 90.09(3) yes
O2 2_667 Nb1 Cl2 . 84.99(3) yes
Cl2 2_667 Nb1 Cl2 . 179.995 yes
O1 2_667 Nb1 Cl2 . 89.91(3) yes
O2 2_667 Nb1 O1 . 92.48(4) yes
Cl2 2_667 Nb1 O1 . 89.91(3) yes
O1 2_667 Nb1 O1 . 179.994 yes
Cl2 . Nb1 O1 . 90.09(3) yes
O2 2_667 Nb1 O2 . 179.995 yes
Cl2 2_667 Nb1 O2 . 84.99(3) yes
O1 2_667 Nb1 O2 . 92.48(4) yes
Cl2 . Nb1 O2 . 95.01(3) yes
O1 . Nb1 O2 . 87.52(4) yes
Nb1 . O1 C1 . 172.02(8) yes
Nb1 . O2 C37 . 125.10(9) yes
Nb1 . O2 C40 . 123.09(9) yes
C37 . O2 C40 . 109.99(12) yes
O1 . C1 C2 . 119.66(11) yes
O1 . C1 C6 . 120.35(10) yes
C2 . C1 C6 . 119.99(11) yes
C1 . C2 C3 . 118.72(11) yes
C1 . C2 C7 . 120.65(11) yes
C3 . C2 C7 . 120.63(10) yes
C2 . C3 C4 . 123.00(11) yes
C2 . C3 H31 . 118.4 no
C4 . C3 H31 . 118.6 no
C3 . C4 C5 . 116.73(11) yes
C3 . C4 C20 . 120.37(11) yes
C5 . C4 C20 . 122.82(12) yes
C4 . C5 C6 . 122.96(12) yes
C4 . C5 H51 . 118.6 no
C6 . C5 H51 . 118.4 no
C1 . C6 C5 . 118.57(11) yes
C1 . C6 C24 . 122.08(11) yes
C5 . C6 C24 . 119.34(11) yes
C2 . C7 C8 . 114.59(11) yes
C2 . C7 C14 . 111.79(10) yes
C8 . C7 C14 . 111.70(10) yes
C2 . C7 H71 . 105.6 no
C8 . C7 H71 . 106.4 no
C14 . C7 H71 . 106.1 no
C7 . C8 C9 . 117.54(12) yes
C7 . C8 C13 . 123.94(12) yes
C9 . C8 C13 . 118.48(13) yes
C8 . C9 C10 . 120.34(15) yes
C8 . C9 H91 . 119.8 no
C10 . C9 H91 . 119.9 no
C9 . C10 C11 . 120.47(15) yes
C9 . C10 H101 . 120.4 no
C11 . C10 H101 . 119.2 no
C10 . C11 C12 . 119.62(15) yes
C10 . C11 H111 . 119.6 no
C12 . C11 H111 . 120.8 no
C11 . C12 C13 . 120.36(15) yes
C11 . C12 H121 . 119.7 no
C13 . C12 H121 . 119.9 no
C12 . C13 C8 . 120.71(14) yes
C12 . C13 H131 . 120.5 no
C8 . C13 H131 . 118.7 no
C7 . C14 C15 . 122.93(12) yes
C7 . C14 C19 . 118.74(11) yes
C15 . C14 C19 . 118.32(13) yes
C14 . C15 C16 . 120.65(14) yes
C14 . C15 H151 . 119.7 no
C16 . C15 H151 . 119.6 no
C15 . C16 C17 . 120.25(15) yes
C15 . C16 H161 . 120.1 no
C17 . C16 H161 . 119.6 no
C16 . C17 C18 . 119.86(14) yes
C16 . C17 H171 . 119.9 no
C18 . C17 H171 . 120.1 no
C17 . C18 C19 . 119.73(15) yes
C17 . C18 H181 . 120.9 no
C19 . C18 H181 . 119.4 no
C18 . C19 C14 . 121.19(13) yes
C18 . C19 H191 . 119.6 no
C14 . C19 H191 . 119.2 no
C4 . C20 C21 . 108.28(12) yes
C4 . C20 C22 . 110.82(12) yes
C21 . C20 C22 . 108.30(13) yes
C4 . C20 C23 . 112.32(11) yes
C21 . C20 C23 . 108.55(14) yes
C22 . C20 C23 . 108.48(13) yes
C20 . C21 H211 . 110.0 no
C20 . C21 H212 . 110.5 no
H211 . C21 H212 . 109.6 no
C20 . C21 H213 . 109.2 no
H211 . C21 H213 . 108.5 no
H212 . C21 H213 . 109.0 no
C20 . C22 H221 . 111.2 no
C20 . C22 H222 . 110.6 no
H221 . C22 H222 . 108.7 no
C20 . C22 H223 . 110.3 no
H221 . C22 H223 . 108.0 no
H222 . C22 H223 . 107.9 no
C20 . C23 H231 . 109.7 no
C20 . C23 H232 . 109.6 no
H231 . C23 H232 . 109.0 no
C20 . C23 H233 . 109.5 no
H231 . C23 H233 . 109.6 no
H232 . C23 H233 . 109.3 no
C6 . C24 C25 . 110.04(10) yes
C6 . C24 C31 . 114.44(11) yes
C25 . C24 C31 . 112.09(10) yes
C6 . C24 H241 . 106.8 no
C25 . C24 H241 . 106.6 no
C31 . C24 H241 . 106.4 no
C24 . C25 C26 . 122.35(13) yes
C24 . C25 C30 . 119.22(12) yes
C26 . C25 C30 . 118.41(13) yes
C25 . C26 C27 . 120.54(15) yes
C25 . C26 H261 . 119.1 no
C27 . C26 H261 . 120.3 no
C26 . C27 C28 . 120.36(16) yes
C26 . C27 H271 . 119.1 no
C28 . C27 H271 . 120.6 no
C27 . C28 C29 . 119.70(15) yes
C27 . C28 H281 . 121.9 no
C29 . C28 H281 . 118.4 no
C28 . C29 C30 . 120.06(17) yes
C28 . C29 H291 . 120.1 no
C30 . C29 H291 . 119.8 no
C25 . C30 C29 . 120.90(15) yes
C25 . C30 H301 . 119.6 no
C29 . C30 H301 . 119.5 no
C24 . C31 C32 . 123.30(12) yes
C24 . C31 C36 . 118.62(13) yes
C32 . C31 C36 . 118.04(14) yes
C31 . C32 C33 . 121.27(14) yes
C31 . C32 H321 . 119.3 no
C33 . C32 H321 . 119.5 no
C32 . C33 C34 . 120.02(16) yes
C32 . C33 H331 . 119.9 no
C34 . C33 H331 . 120.1 no
C33 . C34 C35 . 119.55(16) yes
C33 . C34 H341 . 119.8 no
C35 . C34 H341 . 120.6 no
C34 . C35 C36 . 120.56(15) yes
C34 . C35 H351 . 120.0 no
C36 . C35 H351 . 119.5 no
C31 . C36 C35 . 120.55(15) yes
C31 . C36 H361 . 119.6 no
C35 . C36 H361 . 119.8 no
O2 . C37 C381 . 99.8(3) yes
O2 . C37 H373 . 111.8 no
C381 . C37 H373 . 112.2 no
O2 . C37 H374 . 111.9 no
C381 . C37 H374 . 111.8 no
H373 . C37 H374 . 109.1 no
C37 . C38 C39 . 102.1(3) yes
C37 . C38 H381 . 110.9 no
C39 . C38 H381 . 110.3 no
C37 . C38 H382 . 111.7 no
C39 . C38 H382 . 111.9 no
H381 . C38 H382 . 109.7 no
C38 . C39 C40 . 104.0(3) yes
C38 . C39 H391 . 109.7 no
C40 . C39 H391 . 112.3 no
C38 . C39 H392 . 107.9 no
C40 . C39 H392 . 112.5 no
H391 . C39 H392 . 110.1 no
O2 . C40 C391 . 110.7(4) yes
O2 . C40 H403 . 109.4 no
C391 . C40 H403 . 109.7 no
O2 . C40 H404 . 108.9 no
C391 . C40 H404 . 109.1 no
H403 . C40 H404 . 109.0 no
C42 . C41 C46 . 119.8(2) yes
C42 . C41 H411 . 118.9 no
C46 . C41 H411 . 121.3 no
C41 . C42 C43 . 119.7(2) yes
C41 . C42 H421 . 119.3 no
C43 . C42 H421 . 120.9 no
C42 . C43 C44 . 120.0(2) yes
C42 . C43 H431 . 119.6 no
C44 . C43 H431 . 120.4 no
C43 . C44 C45 . 120.2(2) yes
C43 . C44 H441 . 120.3 no
C45 . C44 H441 . 119.4 no
C44 . C45 C46 . 120.2(2) yes
C44 . C45 H451 . 119.8 no
C46 . C45 H451 . 119.9 no
C45 . C46 C41 . 120.0(2) yes
C45 . C46 H461 . 118.7 no
C41 . C46 H461 . 121.3 no
C37 . C381 C391 . 107.7(6) yes
C37 . C381 H3811 . 112.0 no
C391 . C381 H3811 . 109.1 no
C37 . C381 H3812 . 112.7 no
C391 . C381 H3812 . 107.9 no
H3811 . C381 H3812 . 107.4 no
C381 . C391 C40 . 98.4(6) yes
C381 . C391 H3911 . 112.5 no
C40 . C391 H3911 . 109.0 no
C381 . C391 H3912 . 116.7 no
C40 . C391 H3912 . 115.5 no
H3911 . C391 H3912 . 104.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb1 O2 2_667 2.1679(10) yes
Nb1 Cl2 2_667 2.4585(3) yes
Nb1 O1 2_667 1.9122(9) yes
Nb1 Cl2 . 2.4585(3) yes
Nb1 O1 . 1.9122(9) yes
Nb1 O2 . 2.1679(10) yes
O1 C1 . 1.3665(14) yes
O2 C37 . 1.4673(17) yes
O2 C40 . 1.4522(19) yes
C1 C2 . 1.4122(16) yes
C1 C6 . 1.4066(17) yes
C2 C3 . 1.3906(17) yes
C2 C7 . 1.5226(17) yes
C3 C4 . 1.3980(18) yes
C3 H31 . 0.951 no
C4 C5 . 1.3916(17) yes
C4 C20 . 1.5331(17) yes
C5 C6 . 1.4005(17) yes
C5 H51 . 0.955 no
C6 C24 . 1.5270(17) yes
C7 C8 . 1.5251(18) yes
C7 C14 . 1.5288(17) yes
C7 H71 . 0.956 no
C8 C9 . 1.399(2) yes
C8 C13 . 1.386(2) yes
C9 C10 . 1.390(2) yes
C9 H91 . 0.967 no
C10 C11 . 1.383(3) yes
C10 H101 . 0.965 no
C11 C12 . 1.373(3) yes
C11 H111 . 0.963 no
C12 C13 . 1.396(2) yes
C12 H121 . 0.962 no
C13 H131 . 0.958 no
C14 C15 . 1.3922(18) yes
C14 C19 . 1.387(2) yes
C15 C16 . 1.390(2) yes
C15 H151 . 0.949 no
C16 C17 . 1.380(3) yes
C16 H161 . 0.951 no
C17 C18 . 1.381(2) yes
C17 H171 . 0.955 no
C18 C19 . 1.392(2) yes
C18 H181 . 0.960 no
C19 H191 . 0.951 no
C20 C21 . 1.537(2) yes
C20 C22 . 1.535(2) yes
C20 C23 . 1.524(2) yes
C21 H211 . 0.952 no
C21 H212 . 0.946 no
C21 H213 . 0.959 no
C22 H221 . 0.954 no
C22 H222 . 0.956 no
C22 H223 . 0.963 no
C23 H231 . 0.951 no
C23 H232 . 0.954 no
C23 H233 . 0.948 no
C24 C25 . 1.5257(18) yes
C24 C31 . 1.5237(19) yes
C24 H241 . 0.954 no
C25 C26 . 1.3928(19) yes
C25 C30 . 1.390(2) yes
C26 C27 . 1.390(2) yes
C26 H261 . 0.950 no
C27 C28 . 1.376(3) yes
C27 H271 . 0.957 no
C28 C29 . 1.384(3) yes
C28 H281 . 0.966 no
C29 C30 . 1.387(2) yes
C29 H291 . 0.952 no
C30 H301 . 0.958 no
C31 C32 . 1.384(2) yes
C31 C36 . 1.4037(19) yes
C32 C33 . 1.395(2) yes
C32 H321 . 0.958 no
C33 C34 . 1.379(3) yes
C33 H331 . 0.956 no
C34 C35 . 1.383(3) yes
C34 H341 . 0.968 no
C35 C36 . 1.386(2) yes
C35 H351 . 0.954 no
C36 H361 . 0.956 no
C37 C381 . 1.563(8) yes
C37 H373 . 0.953 no
C37 H374 . 0.951 no
C38 C39 . 1.516(6) yes
C38 H381 . 0.961 no
C38 H382 . 0.937 no
C39 C40 . 1.545(5) yes
C39 H391 . 0.937 no
C39 H392 . 0.955 no
C40 C391 . 1.460(9) yes
C40 H403 . 0.949 no
C40 H404 . 0.956 no
C41 C42 . 1.376(3) yes
C41 C46 . 1.369(4) yes
C41 H411 . 0.949 no
C42 C43 . 1.379(3) yes
C42 H421 . 0.951 no
C43 C44 . 1.362(3) yes
C43 H431 . 0.955 no
C44 C45 . 1.365(3) yes
C44 H441 . 0.947 no
C45 C46 . 1.373(3) yes
C45 H451 . 0.955 no
C46 H461 . 0.951 no
C381 C391 . 1.516(13) yes
C381 H3811 . 0.970 no
C381 H3812 . 0.955 no
C391 H3911 . 1.023 no
C391 H3912 . 0.934 no
