#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/95/4079572.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_4079572
loop_
_publ_author_name
'Lai, Yu-Ying'
'Bornand, Marc'
'Chen, Peter'
_publ_section_title
;
 Homogeneous Model Complexes for Supported Rhenia Metathesis Catalysts
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7558
_journal_paper_doi               10.1021/om300852s
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'Chen laboratory'
_chemical_formula_moiety         'C42 H55 Cl7 N2 Nb O3 '
_chemical_formula_sum            'C42 H55 Cl7 N2 Nb O3'
_chemical_formula_weight         683.134
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 107.785(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4705(4)
_cell_length_b                   24.0249(11)
_cell_length_c                   17.0948(8)
_cell_measurement_reflns_used    8004
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.425
_cell_volume                     4876.9(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Altomare et al., J. Appl. Cryst.,1999)'
_diffrn_measured_fraction_theta_full 0.457
_diffrn_measured_fraction_theta_max 0.457
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.06069
_diffrn_orient_matrix_UB_12      0.04701
_diffrn_orient_matrix_UB_13      -0.03462
_diffrn_orient_matrix_UB_21      0.01427
_diffrn_orient_matrix_UB_22      -0.00951
_diffrn_orient_matrix_UB_23      -0.03793
_diffrn_orient_matrix_UB_31      -0.04877
_diffrn_orient_matrix_UB_32      -0.03618
_diffrn_orient_matrix_UB_33      -0.00927
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6825
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2020.0
_exptl_crystal_size_max          .54
_exptl_crystal_size_mid          .43
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.502
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         5107
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.542
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+ (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2397
_reflns_number_gt                3785
_reflns_number_total             5107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300852s_si_002.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c        '
_cod_original_formula_sum        'C36 H46 Cl N2 Nb O3, C6 H9 Cl6 '
_cod_database_code               4079572
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X,+Y+ 1/2,-Z+ 1/2'
'+X,-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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nb1 Nb 0.44043(4) 0.47683(4) 0.41500(4) 0.0271(4) Uani 1 1 d .
Cl26 Cl 0.30384(14) 0.44097(13) 0.28289(12) 0.0424(8) Uani 1 1 d .
Cl44 Cl 0.1361(4) 0.2956(3) 0.1522(3) 0.151(3) Uani 1 1 d .
Cl45 Cl -0.0158(3) 0.3110(3) 0.2443(3) 0.137(2) Uani 1 1 d .
Cl47 Cl 0.1247(5) 0.0477(4) 0.5647(4) 0.190(3) Uani 1 1 d .
Cl48 Cl -0.0316(5) 0.0155(5) 0.6480(4) 0.266(7) Uani 1 1 d .
O2 O 0.3586(4) 0.5462(3) 0.3758(3) 0.0348(19) Uani 1 1 d .
O25 O 0.3823(4) 0.4113(4) 0.4585(3) 0.0378(19) Uani 1 1 d .
O27 O 0.5864(3) 0.4927(3) 0.4810(3) 0.0299(16) Uani 1 1 d .
N10 N 0.5184(4) 0.5065(4) 0.3171(4) 0.034(2) Uani 1 1 d .
N17 N 0.5380(5) 0.4063(4) 0.3803(4) 0.032(2) Uani 1 1 d .
C3 C 0.3188(6) 0.5758(5) 0.3061(5) 0.036(3) Uani 1 1 d .
C4 C 0.2228(7) 0.6084(6) 0.2911(5) 0.053(4) Uani 1 1 d .
C5 C 0.1896(7) 0.6387(5) 0.2203(6) 0.047(3) Uani 1 1 d .
C6 C 0.2441(6) 0.6368(5) 0.1592(5) 0.043(3) Uani 1 1 d .
C7 C 0.3393(6) 0.6054(5) 0.1744(5) 0.042(3) Uani 1 1 d .
C8 C 0.3775(6) 0.5752(5) 0.2467(5) 0.034(3) Uani 1 1 d .
C9 C 0.4762(6) 0.5418(5) 0.2595(5) 0.036(3) Uani 1 1 d .
C11 C 0.6208(6) 0.4766(5) 0.3212(5) 0.033(3) Uani 1 1 d .
C12 C 0.7062(6) 0.5015(5) 0.2930(5) 0.043(3) Uani 1 1 d .
C13 C 0.7996(7) 0.4703(7) 0.2974(7) 0.067(4) Uani 1 1 d .
C14 C 0.8111(7) 0.4161(7) 0.3310(6) 0.065(4) Uani 1 1 d .
C15 C 0.7281(6) 0.3925(5) 0.3607(5) 0.044(3) Uani 1 1 d .
C16 C 0.6318(6) 0.4252(5) 0.3541(5) 0.037(3) Uani 1 1 d .
C18 C 0.5193(6) 0.3540(6) 0.3778(5) 0.038(3) Uani 1 1 d .
C19 C 0.4281(6) 0.3277(5) 0.4026(5) 0.039(3) Uani 1 1 d .
C20 C 0.4119(6) 0.2700(5) 0.3894(6) 0.043(3) Uani 1 1 d .
C21 C 0.3272(7) 0.2417(5) 0.4087(5) 0.044(2) Uiso 1 1 d .
C22 C 0.2575(7) 0.2756(5) 0.4422(5) 0.041(3) Uani 1 1 d .
C23 C 0.2710(7) 0.3309(5) 0.4588(5) 0.039(3) Uani 1 1 d .
C24 C 0.3604(6) 0.3589(5) 0.4395(5) 0.031(2) Uani 1 1 d .
C28 C 0.1574(10) 0.6118(8) 0.3544(8) 0.093(6) Uani 1 1 d .
C29 C 0.2342(15) 0.6345(10) 0.4370(8) 0.136(9) Uani 1 1 d .
C30 C 0.0546(16) 0.6509(11) 0.3226(11) 0.201(14) Uani 1 1 d .
C31 C 0.1163(10) 0.5547(9) 0.3686(11) 0.129(8) Uani 1 1 d .
C32 C 0.2022(7) 0.6750(5) 0.0819(5) 0.045(3) Uani 1 1 d .
C33 C 0.261(2) 0.7270(10) 0.0923(11) 0.205(13) Uani 1 1 d .
C34 C 0.2221(17) 0.6468(11) 0.0069(8) 0.189(13) Uani 1 1 d .
C35 C 0.0797(11) 0.6890(10) 0.0595(9) 0.151(11) Uani 1 1 d .
C36 C 0.3060(8) 0.1809(6) 0.3935(6) 0.048(3) Uani 1 1 d .
C37 C 0.240(3) 0.1722(13) 0.3075(15) 0.34(3) Uani 1 1 d .
C38 C 0.4128(16) 0.1485(14) 0.4096(13) 0.177(9) Uiso 1 1 d .
C39 C 0.1901(8) 0.3644(6) 0.4952(7) 0.062(4) Uani 1 1 d .
C40 C 0.0908(10) 0.3253(7) 0.4998(9) 0.104(6) Uani 1 1 d .
C41 C 0.1378(8) 0.4135(6) 0.4406(8) 0.072(4) Uani 1 1 d .
C42 C 0.2537(11) 0.3821(8) 0.5808(7) 0.105(7) Uani 1 1 d .
C43 C 0.1107(10) 0.3304(8) 0.2325(9) 0.102(6) Uani 1 1 d .
C46 C 0.0828(11) -0.0015(11) 0.6258(12) 0.135(7) Uani 1 1 d .
C49 C 0.2465(18) 0.1544(10) 0.4472(14) 0.189(12) Uani 1 1 d .
C1 C 0.558(2) 0.3353(9) 0.1744(9) 0.218(16) Uani 1 1 d D
Cl1 Cl 0.6296(13) 0.2743(13) 0.1537(7) 0.56(2) Uani 1 1 d D
Cl2 Cl 0.4492(8) 0.2841(10) 0.1711(5) 0.519(17) Uani 1 1 d D
C10 C 0.5702(17) 0.0279(11) 0.5633(14) 0.148(8) Uiso 1 1 d .
C17 C 0.544(2) -0.0240(13) 0.4356(15) 0.171(9) Uiso 1 1 d .
C2 C 0.6135(16) 0.0093(11) 0.5109(13) 0.136(7) Uiso 1 1 d .
H5 H 0.1275 0.6640 0.2118 0.056 Uiso 1 1 d R
H7 H 0.3801 0.6053 0.1350 0.050 Uiso 1 1 d R
H9 H 0.5124 0.5481 0.2181 0.043 Uiso 1 1 d R
H12 H 0.6956 0.5392 0.2732 0.052 Uiso 1 1 d R
H13 H 0.8589 0.4838 0.2776 0.080 Uiso 1 1 d R
H14 H 0.8773 0.3947 0.3341 0.078 Uiso 1 1 d R
H15 H 0.7395 0.3556 0.3834 0.053 Uiso 1 1 d R
H18 H 0.5667 0.3291 0.3592 0.046 Uiso 1 1 d R
H20 H 0.4618 0.2490 0.3676 0.051 Uiso 1 1 d R
H22 H 0.1939 0.2591 0.4537 0.049 Uiso 1 1 d R
H29A H 0.1956 0.6367 0.4777 0.164 Uiso 1 1 d R
H29B H 0.2588 0.6710 0.4273 0.164 Uiso 1 1 d R
H29C H 0.2984 0.6105 0.4563 0.164 Uiso 1 1 d R
H30A H 0.0149 0.6544 0.3624 0.241 Uiso 1 1 d R
H30B H 0.0054 0.6354 0.2728 0.241 Uiso 1 1 d R
H30C H 0.0798 0.6870 0.3114 0.241 Uiso 1 1 d R
H31A H 0.0792 0.5578 0.4100 0.155 Uiso 1 1 d R
H31B H 0.1786 0.5294 0.3869 0.155 Uiso 1 1 d R
H31C H 0.0641 0.5409 0.3187 0.155 Uiso 1 1 d R
H33A H 0.2328 0.7489 0.0434 0.246 Uiso 1 1 d R
H33B H 0.3412 0.7239 0.1063 0.246 Uiso 1 1 d R
H33C H 0.2414 0.7445 0.1366 0.246 Uiso 1 1 d R
H34A H 0.1959 0.6712 -0.0395 0.227 Uiso 1 1 d R
H34B H 0.1797 0.6127 -0.0039 0.227 Uiso 1 1 d R
H34C H 0.3004 0.6387 0.0164 0.227 Uiso 1 1 d R
H35A H 0.0565 0.7127 0.0121 0.182 Uiso 1 1 d R
H35B H 0.0596 0.7060 0.1040 0.182 Uiso 1 1 d R
H35C H 0.0428 0.6536 0.0468 0.182 Uiso 1 1 d R
H37A H 0.2235 0.1337 0.2938 0.412 Uiso 1 1 d R
H37B H 0.2840 0.1869 0.2749 0.412 Uiso 1 1 d R
H37C H 0.1710 0.1927 0.2965 0.412 Uiso 1 1 d R
H38A H 0.4011 0.1092 0.4001 0.213 Uiso 1 1 d R
H38B H 0.4443 0.1552 0.4675 0.213 Uiso 1 1 d R
H38C H 0.4637 0.1619 0.3816 0.213 Uiso 1 1 d R
H40A H 0.0408 0.3460 0.5219 0.125 Uiso 1 1 d R
H40B H 0.1193 0.2936 0.5341 0.125 Uiso 1 1 d R
H40C H 0.0508 0.3130 0.4453 0.125 Uiso 1 1 d R
H41A H 0.0878 0.4329 0.4642 0.086 Uiso 1 1 d R
H41B H 0.0964 0.4006 0.3867 0.086 Uiso 1 1 d R
H41C H 0.1966 0.4381 0.4370 0.086 Uiso 1 1 d R
H42A H 0.2057 0.4027 0.6049 0.127 Uiso 1 1 d R
H42B H 0.3165 0.4049 0.5799 0.127 Uiso 1 1 d R
H42C H 0.2805 0.3493 0.6128 0.127 Uiso 1 1 d R
H43A H 0.1713 0.3225 0.2832 0.122 Uiso 1 1 calc R
H43B H 0.1101 0.3706 0.2224 0.122 Uiso 1 1 calc R
H46A H 0.0704 -0.0373 0.5970 0.162 Uiso 1 1 calc R
H46B H 0.1442 -0.0064 0.6771 0.162 Uiso 1 1 calc R
H49A H 0.2336 0.1156 0.4346 0.227 Uiso 1 1 d R
H49B H 0.1761 0.1723 0.4428 0.227 Uiso 1 1 d R
H49C H 0.2963 0.1585 0.5022 0.227 Uiso 1 1 d R
H1A H 0.5379 0.3629 0.1301 0.261 Uiso 1 1 calc R
H1B H 0.5924 0.3525 0.2282 0.261 Uiso 1 1 calc R
H10 H 0.6179 0.0472 0.6102 0.178 Uiso 1 1 d R
H17 H 0.5823 -0.0397 0.3998 0.206 Uiso 1 1 d R
H2 H 0.6902 0.0099 0.5101 0.163 Uiso 1 1 d R
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_radiation_wavelength
0.71073
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 10 -11 0.168
16 -8 -7 0.300
-5 -4 9 0.166
0 -1 -19 0.182
-16 -1 -2 0.242
1 0 0 0.233
-1 0 6 0.159
-1 -11 -3 0.187
0 4 1 0.245
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
O27 Nb1 O2 110.1(3) . .
O27 Nb1 O25 109.8(3) . .
O2 Nb1 O25 126.5(2) . .
O27 Nb1 O27 77.88(19) . 3_666
O2 Nb1 O27 77.6(2) . 3_666
O25 Nb1 O27 77.4(3) . 3_666
O27 Nb1 N17 78.9(3) . .
O2 Nb1 N17 144.1(2) . .
O25 Nb1 N17 77.9(3) . .
O27 Nb1 N17 137.7(2) 3_666 .
O27 Nb1 N10 79.9(2) . .
O2 Nb1 N10 77.2(2) . .
O25 Nb1 N10 144.2(3) . .
O27 Nb1 N10 138.0(3) 3_666 .
N17 Nb1 N10 70.1(3) . .
O27 Nb1 Cl26 151.22(16) . .
O2 Nb1 Cl26 81.16(19) . .
O25 Nb1 Cl26 80.79(18) . .
O27 Nb1 Cl26 130.89(13) 3_666 .
N17 Nb1 Cl26 77.32(18) . .
N10 Nb1 Cl26 76.93(17) . .
O27 Nb1 Nb1 41.05(15) . 3_666
O2 Nb1 Nb1 93.81(18) . 3_666
O25 Nb1 Nb1 93.47(18) . 3_666
O27 Nb1 Nb1 36.82(12) 3_666 3_666
N17 Nb1 Nb1 112.28(16) . 3_666
N10 Nb1 Nb1 113.06(17) . 3_666
Cl26 Nb1 Nb1 167.71(5) . 3_666
C3 O2 Nb1 139.8(6) . .
C24 O25 Nb1 138.5(5) . .
Nb1 O27 Nb1 102.12(19) . 3_666
C9 N10 C11 120.9(6) . .
C9 N10 Nb1 126.9(5) . .
C11 N10 Nb1 112.0(6) . .
C18 N17 C16 117.0(8) . .
C18 N17 Nb1 129.6(5) . .
C16 N17 Nb1 113.3(7) . .
O2 C3 C4 121.7(7) . .
O2 C3 C8 119.7(8) . .
C4 C3 C8 118.6(8) . .
C5 C4 C3 118.4(7) . .
C5 C4 C28 120.7(9) . .
C3 C4 C28 120.8(9) . .
C4 C5 C6 123.7(9) . .
C7 C6 C5 117.8(8) . .
C7 C6 C32 122.3(7) . .
C5 C6 C32 119.6(9) . .
C6 C7 C8 120.2(7) . .
C7 C8 C3 121.3(8) . .
C7 C8 C9 118.4(7) . .
C3 C8 C9 120.3(8) . .
N10 C9 C8 128.3(7) . .
C16 C11 C12 122.3(8) . .
C16 C11 N10 116.8(7) . .
C12 C11 N10 120.9(10) . .
C13 C12 C11 117.4(12) . .
C12 C13 C14 120.6(9) . .
C15 C14 C13 121.7(10) . .
C14 C15 C16 116.6(11) . .
C11 C16 C15 121.4(8) . .
C11 C16 N17 115.3(8) . .
C15 C16 N17 123.4(11) . .
N17 C18 C19 124.2(9) . .
C20 C19 C24 121.2(9) . .
C20 C19 C18 117.5(8) . .
C24 C19 C18 121.3(12) . .
C21 C20 C19 122.0(9) . .
C20 C21 C22 114.7(11) . .
C20 C21 C36 123.3(9) . .
C22 C21 C36 121.9(9) . .
C23 C22 C21 126.1(9) . .
C22 C23 C24 118.0(9) . .
C22 C23 C39 122.3(8) . .
C24 C23 C39 119.7(11) . .
O25 C24 C19 120.9(8) . .
O25 C24 C23 121.1(8) . .
C19 C24 C23 117.9(11) . .
C31 C28 C4 110.1(14) . .
C31 C28 C29 108.6(12) . .
C4 C28 C29 110.3(11) . .
C31 C28 C30 108.9(14) . .
C4 C28 C30 110.1(10) . .
C29 C28 C30 108.8(16) . .
C33 C32 C35 106.1(16) . .
C33 C32 C34 106.5(15) . .
C35 C32 C34 107.4(13) . .
C33 C32 C6 112.4(10) . .
C35 C32 C6 113.6(8) . .
C34 C32 C6 110.4(12) . .
C37 C36 C49 109.0(18) . .
C37 C36 C21 109.3(14) . .
C49 C36 C21 114.0(11) . .
C37 C36 C38 107.8(18) . .
C49 C36 C38 104.3(16) . .
C21 C36 C38 112.2(14) . .
C42 C39 C41 112.2(13) . .
C42 C39 C23 108.8(9) . .
C41 C39 C23 111.3(8) . .
C42 C39 C40 108.1(10) . .
C41 C39 C40 107.2(10) . .
C23 C39 C40 109.1(10) . .
Cl45 C43 Cl44 111.3(8) . .
Cl48 C46 Cl47 114.2(14) . .
Cl1 C1 Cl2 81.6(10) . .
C1 Cl1 Cl2 49.4(6) . .
C1 Cl2 Cl1 49.0(7) . .
C2 C10 C17 129(2) . 3_656
C10 C17 C2 109(2) 3_656 .
C10 C2 C17 121.7(18) . .
C4 C5 H5 119.0 . .
C6 C5 H5 117.2 . .
C6 C7 H7 119.1 . .
C8 C7 H7 120.8 . .
N10 C9 H9 119.6 . .
C8 C9 H9 112.1 . .
C13 C12 H12 124.1 . .
C11 C12 H12 118.5 . .
C12 C13 H13 121.9 . .
C14 C13 H13 117.5 . .
C15 C14 H14 118.6 . .
C13 C14 H14 119.7 . .
C14 C15 H15 119.1 . .
C16 C15 H15 124.3 . .
N17 C18 H18 119.9 . .
C19 C18 H18 115.9 . .
C21 C20 H20 117.9 . .
C19 C20 H20 120.1 . .
C23 C22 H22 114.8 . .
C21 C22 H22 119.1 . .
C28 C29 H29A 111.9 . .
C28 C29 H29B 107.8 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 108.7 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 110.8 . .
C28 C30 H30B 108.2 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.4 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 108.2 . .
C28 C31 H31B 110.3 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.9 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C32 C33 H33A 109.6 . .
C32 C33 H33B 114.8 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 103.9 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 108.6 . .
C32 C34 H34B 108.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 111.3 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 111.7 . .
C32 C35 H35B 112.8 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 103.8 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C36 C37 H37A 113.3 . .
C36 C37 H37B 106.6 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 108.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 113.6 . .
C36 C38 H38B 99.4 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 114.9 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C39 C40 H40A 109.1 . .
C39 C40 H40B 110.7 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 108.6 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.4 . .
C39 C41 H41B 110.1 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.0 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 110.6 . .
C39 C42 H42B 109.7 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 108.1 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
Cl45 C43 H43A 109.4 . .
Cl44 C43 H43A 109.4 . .
Cl45 C43 H43B 109.4 . .
Cl44 C43 H43B 109.4 . .
H43A C43 H43B 108.0 . .
Cl48 C46 H46A 108.7 . .
Cl47 C46 H46A 108.7 . .
Cl48 C46 H46B 108.7 . .
Cl47 C46 H46B 108.7 . .
H46A C46 H46B 107.6 . .
C36 C49 H49A 111.0 . .
C36 C49 H49B 112.1 . .
H49A C49 H49B 109.5 . .
C36 C49 H49C 105.3 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
Cl1 C1 H1A 115.0 . .
Cl2 C1 H1A 115.0 . .
Cl1 C1 H1B 115.0 . .
Cl2 C1 H1B 115.0 . .
H1A C1 H1B 112.1 . .
C2 C10 H10 118.3 . .
C17 C10 H10 112.6 3_656 .
C10 C17 H17 132.1 3_656 .
C2 C17 H17 118.5 . .
C10 C2 H2 130.6 . .
C17 C2 H2 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 O27 1.865(5) .
Nb1 O2 1.962(7) .
Nb1 O25 1.970(8) .
Nb1 O27 2.044(5) 3_666
Nb1 N17 2.268(8) .
Nb1 N10 2.291(6) .
Nb1 Cl26 2.529(2) .
Nb1 Nb1 3.0422(13) 3_666
Cl44 C43 1.717(14) .
Cl45 C43 1.714(13) .
Cl47 C46 1.76(2) .
Cl48 C46 1.636(16) .
O2 C3 1.346(11) .
O25 C24 1.308(13) .
O27 Nb1 2.044(5) 3_666
N10 C9 1.284(12) .
N10 C11 1.448(11) .
N17 C18 1.277(14) .
N17 C16 1.448(10) .
C3 C4 1.387(13) .
C3 C8 1.421(10) .
C4 C5 1.364(13) .
C4 C28 1.543(11) .
C5 C6 1.412(11) .
C6 C7 1.361(13) .
C6 C32 1.562(14) .
C7 C8 1.388(13) .
C8 C9 1.429(12) .
C11 C16 1.347(14) .
C11 C12 1.429(12) .
C12 C13 1.368(15) .
C13 C14 1.411(19) .
C14 C15 1.405(13) .
C15 C16 1.411(12) .
C18 C19 1.472(13) .
C19 C20 1.409(16) .
C19 C24 1.415(13) .
C20 C21 1.378(13) .
C21 C22 1.434(13) .
C21 C36 1.492(17) .
C22 C23 1.358(16) .
C23 C24 1.425(12) .
C23 C39 1.560(14) .
C28 C31 1.51(3) .
C28 C29 1.54(2) .
C28 C30 1.548(17) .
C32 C33 1.43(2) .
C32 C35 1.496(14) .
C32 C34 1.536(19) .
C36 C37 1.46(2) .
C36 C49 1.49(2) .
C36 C38 1.49(2) .
C39 C42 1.498(15) .
C39 C41 1.522(19) .
C39 C40 1.574(15) .
C1 Cl1 1.807(19) .
C1 Cl2 1.820(16) .
Cl1 Cl2 2.370(15) .
C10 C2 1.26(2) .
C10 C17 1.44(2) 3_656
C17 C10 1.44(2) 3_656
C17 C2 1.54(3) .
C5 H5 0.9601 .
C7 H7 0.9600 .
C9 H9 0.9600 .
C12 H12 0.9600 .
C13 H13 0.9600 .
C14 H14 0.9599 .
C15 H15 0.9600 .
C18 H18 0.9600 .
C20 H20 0.9601 .
C22 H22 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9601 .
C30 H30A 0.9601 .
C30 H30B 0.9601 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9601 .
C33 H33A 0.9602 .
C33 H33B 0.9600 .
C33 H33C 0.9599 .
C34 H34A 0.9599 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C37 H37A 0.9601 .
C37 H37B 0.9598 .
C37 H37C 0.9599 .
C38 H38A 0.9599 .
C38 H38B 0.9601 .
C38 H38C 0.9600 .
C40 H40A 0.9601 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9599 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9599 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C49 H49A 0.9600 .
C49 H49B 0.9599 .
C49 H49C 0.9601 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C10 H10 0.9602 .
C17 H17 0.9601 .
C2 H2 0.9601 .
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_4
O27 Nb1 O2 C3 108.6(9) . .
O25 Nb1 O2 C3 -115.5(8) . .
O27 Nb1 O2 C3 -179.4(9) 3_666 .
N17 Nb1 O2 C3 9.6(11) . .
N10 Nb1 O2 C3 34.5(8) . .
Cl26 Nb1 O2 C3 -44.0(8) . .
Nb1 Nb1 O2 C3 147.3(8) 3_666 .
O27 Nb1 O25 C24 -107.2(8) . .
O2 Nb1 O25 C24 116.8(8) . .
O27 Nb1 O25 C24 -179.2(8) 3_666 .
N17 Nb1 O25 C24 -33.8(8) . .
N10 Nb1 O25 C24 -6.9(10) . .
Cl26 Nb1 O25 C24 45.1(7) . .
Nb1 Nb1 O25 C24 -145.9(7) 3_666 .
O2 Nb1 O27 Nb1 71.9(3) . 3_666
O25 Nb1 O27 Nb1 -71.6(3) . 3_666
O27 Nb1 O27 Nb1 0.0 3_666 3_666
N17 Nb1 O27 Nb1 -144.4(3) . 3_666
N10 Nb1 O27 Nb1 144.1(4) . 3_666
Cl26 Nb1 O27 Nb1 -179.2(2) . 3_666
O27 Nb1 N10 C9 -132.3(9) . .
O2 Nb1 N10 C9 -18.8(8) . .
O25 Nb1 N10 C9 117.8(9) . .
O27 Nb1 N10 C9 -73.4(8) 3_666 .
N17 Nb1 N10 C9 145.9(9) . .
Cl26 Nb1 N10 C9 64.9(8) . .
Nb1 Nb1 N10 C9 -107.6(8) 3_666 .
O27 Nb1 N10 C11 53.3(6) . .
O2 Nb1 N10 C11 166.7(6) . .
O25 Nb1 N10 C11 -56.6(7) . .
O27 Nb1 N10 C11 112.1(6) 3_666 .
N17 Nb1 N10 C11 -28.5(5) . .
Cl26 Nb1 N10 C11 -109.6(6) . .
Nb1 Nb1 N10 C11 78.0(6) 3_666 .
O27 Nb1 N17 C18 129.2(7) . .
O2 Nb1 N17 C18 -121.8(7) . .
O25 Nb1 N17 C18 16.0(7) . .
O27 Nb1 N17 C18 71.4(8) 3_666 .
N10 Nb1 N17 C18 -147.7(7) . .
Cl26 Nb1 N17 C18 -67.2(7) . .
Nb1 Nb1 N17 C18 104.8(7) 3_666 .
O27 Nb1 N17 C16 -53.7(5) . .
O2 Nb1 N17 C16 55.3(7) . .
O25 Nb1 N17 C16 -166.9(5) . .
O27 Nb1 N17 C16 -111.5(5) 3_666 .
N10 Nb1 N17 C16 29.4(5) . .
Cl26 Nb1 N17 C16 109.9(5) . .
Nb1 Nb1 N17 C16 -78.1(5) 3_666 .
Nb1 O2 C3 C4 149.0(8) . .
Nb1 O2 C3 C8 -32.7(15) . .
O2 C3 C4 C5 177.9(11) . .
C8 C3 C4 C5 -0.5(17) . .
O2 C3 C4 C28 -0.1(19) . .
C8 C3 C4 C28 -178.5(12) . .
C3 C4 C5 C6 3(2) . .
C28 C4 C5 C6 -178.7(12) . .
C4 C5 C6 C7 -4.2(18) . .
C4 C5 C6 C32 -177.6(12) . .
C5 C6 C7 C8 2.3(17) . .
C32 C6 C7 C8 175.4(11) . .
C6 C7 C8 C3 0.3(17) . .
C6 C7 C8 C9 178.5(10) . .
O2 C3 C8 C7 -179.7(10) . .
C4 C3 C8 C7 -1.3(16) . .
O2 C3 C8 C9 2.1(15) . .
C4 C3 C8 C9 -179.5(10) . .
C11 N10 C9 C8 -179.1(9) . .
Nb1 N10 C9 C8 6.9(16) . .
C7 C8 C9 N10 -171.9(10) . .
C3 C8 C9 N10 6.3(17) . .
C9 N10 C11 C16 -149.5(10) . .
Nb1 N10 C11 C16 25.3(9) . .
C9 N10 C11 C12 31.8(12) . .
Nb1 N10 C11 C12 -153.4(6) . .
C16 C11 C12 C13 2.6(14) . .
N10 C11 C12 C13 -178.8(8) . .
C11 C12 C13 C14 -1.8(15) . .
C12 C13 C14 C15 0.1(18) . .
C13 C14 C15 C16 1.0(15) . .
C12 C11 C16 C15 -1.5(14) . .
N10 C11 C16 C15 179.8(7) . .
C12 C11 C16 N17 179.5(7) . .
N10 C11 C16 N17 0.8(12) . .
C14 C15 C16 C11 -0.3(13) . .
C14 C15 C16 N17 178.7(8) . .
C18 N17 C16 C11 150.4(8) . .
Nb1 N17 C16 C11 -27.1(9) . .
C18 N17 C16 C15 -28.6(11) . .
Nb1 N17 C16 C15 153.9(7) . .
C16 N17 C18 C19 179.6(7) . .
Nb1 N17 C18 C19 -3.4(12) . .
N17 C18 C19 C20 174.5(8) . .
N17 C18 C19 C24 -6.6(12) . .
C24 C19 C20 C21 2.6(13) . .
C18 C19 C20 C21 -178.4(8) . .
C19 C20 C21 C22 0.4(12) . .
C19 C20 C21 C36 178.4(9) . .
C20 C21 C22 C23 -2.8(13) . .
C36 C21 C22 C23 179.3(9) . .
C21 C22 C23 C24 1.9(14) . .
C21 C22 C23 C39 179.8(9) . .
Nb1 O25 C24 C19 34.9(12) . .
Nb1 O25 C24 C23 -148.1(6) . .
C20 C19 C24 O25 173.6(8) . .
C18 C19 C24 O25 -5.3(12) . .
C20 C19 C24 C23 -3.5(12) . .
C18 C19 C24 C23 177.6(7) . .
C22 C23 C24 O25 -175.8(8) . .
C39 C23 C24 O25 6.2(13) . .
C22 C23 C24 C19 1.3(12) . .
C39 C23 C24 C19 -176.7(8) . .
C5 C4 C28 C31 121.9(14) . .
C3 C4 C28 C31 -60.1(16) . .
C5 C4 C28 C29 -118.2(14) . .
C3 C4 C28 C29 60(2) . .
C5 C4 C28 C30 2(2) . .
C3 C4 C28 C30 179.9(16) . .
C7 C6 C32 C33 -80.7(19) . .
C5 C6 C32 C33 92.4(16) . .
C7 C6 C32 C35 158.8(14) . .
C5 C6 C32 C35 -28.2(18) . .
C7 C6 C32 C34 38.0(17) . .
C5 C6 C32 C34 -148.9(14) . .
C20 C21 C36 C37 -82(2) . .
C22 C21 C36 C37 96(2) . .
C20 C21 C36 C49 156.1(13) . .
C22 C21 C36 C49 -26.1(16) . .
C20 C21 C36 C38 37.8(15) . .
C22 C21 C36 C38 -144.4(12) . .
C22 C23 C39 C42 112.5(12) . .
C24 C23 C39 C42 -69.6(13) . .
C22 C23 C39 C41 -123.4(12) . .
C24 C23 C39 C41 54.6(12) . .
C22 C23 C39 C40 -5.2(14) . .
C24 C23 C39 C40 172.7(9) . .
C17 C10 C2 C17 -1(5) 3_656 .
C10 C17 C2 C10 1(4) 3_656 .
