#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:57:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179712 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/14/7001484.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_7001484
loop_
_publ_author_name
'Neshat, Abdollah'
'Seambos, Cheryl L.'
'Beck, John F.'
'Schmidt, Joseph A. R.'
_publ_section_title
;
 Mono-anionic acetophenone imine ligands: synthesis, ortho-lithiation
 and first examples of group (v) metal complexes
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              4987
_journal_page_last               5000
_journal_paper_doi               10.1039/b903836a
_journal_year                    2009
_chemical_formula_sum            'C54 H67 Cl N3 Nb O5'
_chemical_formula_weight         966.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.790(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.0051(8)
_cell_length_b                   18.6894(6)
_cell_length_c                   24.3056(8)
_cell_measurement_reflns_used    7661
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.15
_cell_volume                     9977.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            112567
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.848
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         24814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0760P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                15458
_reflns_number_total             24814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903836a.txt
_cod_data_source_block           (1)2Nb(N-2,6-Me2C6H3)Cl_(20)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7001484
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'
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 0.720462(12) 0.658950(14) 0.238587(12) 0.02035(8) Uani 1 1 d . . .
Nb2 Nb 0.211368(13) 0.031941(15) 0.230339(13) 0.02301(8) Uani 1 1 d . . .
Cl1 Cl 0.81379(4) 0.71995(5) 0.29645(4) 0.0330(2) Uani 1 1 d . . .
Cl2 Cl 0.30514(4) -0.02993(5) 0.28351(4) 0.0360(2) Uani 1 1 d . . .
N1 N 0.68368(12) 0.66455(14) 0.28831(12) 0.0260(6) Uani 1 1 d . . .
N2 N 0.77596(11) 0.55373(14) 0.28517(11) 0.0223(6) Uani 1 1 d . . .
N3 N 0.75274(12) 0.69237(14) 0.15454(11) 0.0236(6) Uani 1 1 d . . .
N4 N 0.17570(12) 0.02628(14) 0.28102(12) 0.0282(6) Uani 1 1 d . . .
N5 N 0.24248(12) 0.00010(14) 0.14316(12) 0.0255(6) Uani 1 1 d . . .
N6 N 0.26185(12) 0.14040(13) 0.27151(11) 0.0243(6) Uani 1 1 d . . .
O1 O 0.58445(12) 0.61306(13) 0.09994(11) 0.0472(7) Uani 1 1 d . . .
O2 O 0.53762(12) 0.50585(14) 0.06048(11) 0.0498(8) Uani 1 1 d . . .
O3 O 0.57205(12) 0.73154(16) 0.21426(14) 0.0532(8) Uani 1 1 d . . .
O4 O 0.51303(12) 0.82121(15) 0.15428(14) 0.0521(8) Uani 1 1 d . . .
O5 O 0.06355(12) -0.03921(15) 0.20590(13) 0.0477(7) Uani 1 1 d . . .
O6 O 0.00983(11) -0.13756(15) 0.15490(12) 0.0454(7) Uani 1 1 d . . .
O7 O 0.07253(12) 0.06588(14) 0.08911(12) 0.0477(7) Uani 1 1 d . . .
O8 O 0.01761(12) 0.16802(15) 0.04786(12) 0.0509(8) Uani 1 1 d . . .
O9 O 0.03884(16) 0.41838(17) 0.07546(16) 0.0708(10) Uani 1 1 d . . .
O10 O 0.46162(14) 0.71336(16) -0.03648(14) 0.0577(8) Uani 1 1 d . . .
C1 C 0.65224(17) 0.6777(2) 0.32479(16) 0.0368(9) Uani 1 1 d . . .
C2 C 0.6626(2) 0.7411(2) 0.3580(2) 0.0518(11) Uani 1 1 d . . .
C3 C 0.6316(3) 0.7528(3) 0.3948(2) 0.0730(16) Uani 1 1 d . . .
H3A H 0.6386 0.7948 0.4171 0.088 Uiso 1 1 calc R . .
C4 C 0.5918(3) 0.7048(4) 0.3989(3) 0.0881(19) Uani 1 1 d . . .
H4A H 0.5718 0.7136 0.4239 0.106 Uiso 1 1 calc R . .
C5 C 0.5807(2) 0.6420(4) 0.3655(2) 0.0763(17) Uani 1 1 d . . .
H5A H 0.5529 0.6091 0.3685 0.092 Uiso 1 1 calc R . .
C6 C 0.61015(18) 0.6269(2) 0.32769(19) 0.0493(11) Uani 1 1 d . . .
C7 C 0.7061(3) 0.7960(2) 0.3536(2) 0.0691(15) Uani 1 1 d . . .
H7A H 0.7231 0.7795 0.3262 0.104 Uiso 1 1 calc R . .
H7B H 0.7383 0.8033 0.3926 0.104 Uiso 1 1 calc R . .
H7C H 0.6849 0.8402 0.3392 0.104 Uiso 1 1 calc R . .
C8 C 0.5966(2) 0.5611(3) 0.2887(2) 0.0668(14) Uani 1 1 d . . .
H8A H 0.5672 0.5322 0.2959 0.100 Uiso 1 1 calc R . .
H8B H 0.6333 0.5341 0.2982 0.100 Uiso 1 1 calc R . .
H8C H 0.5806 0.5750 0.2472 0.100 Uiso 1 1 calc R . .
C9 C 0.67047(14) 0.56197(16) 0.18754(14) 0.0242(7) Uani 1 1 d . . .
C10 C 0.61777(15) 0.55700(18) 0.13570(15) 0.0294(8) Uani 1 1 d . . .
C11 C 0.58886(16) 0.4933(2) 0.11090(15) 0.0350(9) Uani 1 1 d . . .
C12 C 0.61030(17) 0.42799(19) 0.13600(16) 0.0376(9) Uani 1 1 d . . .
H12A H 0.5905 0.3856 0.1192 0.045 Uiso 1 1 calc R . .
C13 C 0.66338(16) 0.42884(18) 0.18806(16) 0.0338(8) Uani 1 1 d . . .
H13A H 0.6797 0.3859 0.2070 0.041 Uiso 1 1 calc R . .
C14 C 0.69291(15) 0.49326(17) 0.21263(14) 0.0260(7) Uani 1 1 d . . .
C15 C 0.54007(19) 0.5802(2) 0.04856(18) 0.0531(12) Uani 1 1 d . . .
H15A H 0.5506 0.5865 0.0143 0.064 Uiso 1 1 calc R . .
H15B H 0.5006 0.6020 0.0392 0.064 Uiso 1 1 calc R . .
C16 C 0.74943(14) 0.49261(17) 0.26590(14) 0.0249(7) Uani 1 1 d . . .
C17 C 0.77401(16) 0.42205(18) 0.29645(16) 0.0365(9) Uani 1 1 d . . .
H17A H 0.8115 0.4301 0.3308 0.055 Uiso 1 1 calc R . .
H17B H 0.7813 0.3907 0.2688 0.055 Uiso 1 1 calc R . .
H17C H 0.7449 0.4006 0.3092 0.055 Uiso 1 1 calc R . .
C18 C 0.83251(14) 0.55303(17) 0.33898(15) 0.0272(7) Uani 1 1 d . . .
C19 C 0.88766(16) 0.54809(18) 0.33301(17) 0.0355(9) Uani 1 1 d . . .
C20 C 0.94059(17) 0.5465(2) 0.3855(2) 0.0493(11) Uani 1 1 d . . .
H20A H 0.9779 0.5429 0.3826 0.059 Uiso 1 1 calc R . .
C21 C 0.9396(2) 0.5499(2) 0.4411(2) 0.0540(13) Uani 1 1 d . . .
H21A H 0.9758 0.5490 0.4753 0.065 Uiso 1 1 calc R . .
C22 C 0.88523(19) 0.5547(2) 0.44636(17) 0.0450(10) Uani 1 1 d . . .
H22A H 0.8848 0.5566 0.4844 0.054 Uiso 1 1 calc R . .
C23 C 0.83022(17) 0.55694(18) 0.39569(15) 0.0344(9) Uani 1 1 d . . .
C24 C 0.89132(17) 0.5418(2) 0.27240(19) 0.0446(10) Uani 1 1 d . . .
H24A H 0.8525 0.5580 0.2415 0.053 Uiso 1 1 calc R . .
C25 C 0.9016(3) 0.4643(3) 0.2587(2) 0.0705(15) Uani 1 1 d . . .
H25A H 0.8699 0.4347 0.2608 0.106 Uiso 1 1 calc R . .
H25B H 0.9403 0.4481 0.2875 0.106 Uiso 1 1 calc R . .
H25C H 0.9010 0.4615 0.2190 0.106 Uiso 1 1 calc R . .
C26 C 0.9420(2) 0.5876(3) 0.2680(3) 0.0809(18) Uani 1 1 d . . .
H26A H 0.9359 0.6367 0.2758 0.121 Uiso 1 1 calc R . .
H26B H 0.9414 0.5834 0.2284 0.121 Uiso 1 1 calc R . .
H26C H 0.9806 0.5716 0.2971 0.121 Uiso 1 1 calc R . .
C27 C 0.77134(18) 0.5625(2) 0.40451(15) 0.0375(9) Uani 1 1 d . . .
H27A H 0.7380 0.5688 0.3648 0.045 Uiso 1 1 calc R . .
C28 C 0.7715(2) 0.6270(2) 0.44280(18) 0.0528(11) Uani 1 1 d . . .
H28A H 0.7793 0.6696 0.4250 0.079 Uiso 1 1 calc R . .
H28B H 0.8027 0.6211 0.4825 0.079 Uiso 1 1 calc R . .
H28C H 0.7326 0.6309 0.4451 0.079 Uiso 1 1 calc R . .
C29 C 0.7587(2) 0.4937(2) 0.43249(19) 0.0583(13) Uani 1 1 d . . .
H29A H 0.7581 0.4535 0.4078 0.087 Uiso 1 1 calc R . .
H29B H 0.7199 0.4978 0.4351 0.087 Uiso 1 1 calc R . .
H29C H 0.7900 0.4872 0.4720 0.087 Uiso 1 1 calc R . .
C30 C 0.65139(15) 0.72989(17) 0.17398(15) 0.0268(7) Uani 1 1 d . . .
C31 C 0.59866(15) 0.75489(18) 0.17683(16) 0.0319(8) Uani 1 1 d . . .
C32 C 0.56112(15) 0.8077(2) 0.13965(18) 0.0377(9) Uani 1 1 d . . .
C33 C 0.57315(17) 0.8386(2) 0.09442(17) 0.0406(9) Uani 1 1 d . . .
H33A H 0.5485 0.8741 0.0698 0.049 Uiso 1 1 calc R . .
C34 C 0.62449(16) 0.81340(19) 0.08745(16) 0.0357(9) Uani 1 1 d . . .
H34A H 0.6339 0.8320 0.0567 0.043 Uiso 1 1 calc R . .
C35 C 0.66231(14) 0.76123(16) 0.12515(14) 0.0246(7) Uani 1 1 d . . .
C36 C 0.5254(2) 0.7808(3) 0.2083(3) 0.0677(15) Uani 1 1 d . . .
H36A H 0.5383 0.8124 0.2428 0.081 Uiso 1 1 calc R . .
H36B H 0.4891 0.7556 0.2057 0.081 Uiso 1 1 calc R . .
C37 C 0.71515(15) 0.73559(17) 0.11541(14) 0.0266(7) Uani 1 1 d . . .
C38 C 0.72262(17) 0.7598(2) 0.05968(15) 0.0373(9) Uani 1 1 d . . .
H38A H 0.7590 0.7392 0.0590 0.056 Uiso 1 1 calc R . .
H38B H 0.7256 0.8110 0.0597 0.056 Uiso 1 1 calc R . .
H38C H 0.6881 0.7446 0.0247 0.056 Uiso 1 1 calc R . .
C39 C 0.80577(15) 0.67109(18) 0.14406(15) 0.0279(7) Uani 1 1 d . . .
C40 C 0.85598(16) 0.71742(19) 0.15873(16) 0.0315(8) Uani 1 1 d . . .
C41 C 0.90214(18) 0.6970(2) 0.14092(18) 0.0434(10) Uani 1 1 d . . .
H41A H 0.9357 0.7269 0.1499 0.052 Uiso 1 1 calc R . .
C42 C 0.89973(19) 0.6345(2) 0.1107(2) 0.0503(11) Uani 1 1 d . . .
H42A H 0.9306 0.6231 0.0984 0.060 Uiso 1 1 calc R . .
C43 C 0.85109(19) 0.5886(2) 0.09850(19) 0.0488(11) Uani 1 1 d . . .
H43A H 0.8505 0.5453 0.0794 0.059 Uiso 1 1 calc R . .
C44 C 0.80296(16) 0.60563(19) 0.11426(16) 0.0335(8) Uani 1 1 d . . .
C45 C 0.86140(16) 0.78861(19) 0.19067(17) 0.0349(8) Uani 1 1 d . . .
H45A H 0.8264 0.7935 0.2014 0.042 Uiso 1 1 calc R . .
C46 C 0.86018(18) 0.8512(2) 0.1493(2) 0.0488(11) Uani 1 1 d . . .
H46A H 0.8236 0.8489 0.1132 0.073 Uiso 1 1 calc R . .
H46B H 0.8950 0.8484 0.1394 0.073 Uiso 1 1 calc R . .
H46C H 0.8612 0.8956 0.1696 0.073 Uiso 1 1 calc R . .
C47 C 0.91921(17) 0.7932(2) 0.24815(18) 0.0472(10) Uani 1 1 d . . .
H47A H 0.9201 0.7543 0.2743 0.071 Uiso 1 1 calc R . .
H47B H 0.9199 0.8378 0.2680 0.071 Uiso 1 1 calc R . .
H47C H 0.9541 0.7903 0.2384 0.071 Uiso 1 1 calc R . .
C48 C 0.74832(19) 0.5576(2) 0.09599(19) 0.0457(10) Uani 1 1 d . . .
H48A H 0.7264 0.5702 0.1210 0.055 Uiso 1 1 calc R . .
C49 C 0.7048(2) 0.5692(3) 0.0307(2) 0.0786(17) Uani 1 1 d . . .
H49A H 0.6943 0.6189 0.0242 0.118 Uiso 1 1 calc R . .
H49B H 0.6685 0.5414 0.0220 0.118 Uiso 1 1 calc R . .
H49C H 0.7240 0.5544 0.0048 0.118 Uiso 1 1 calc R . .
C50 C 0.7644(2) 0.4784(2) 0.1062(2) 0.0591(12) Uani 1 1 d . . .
H50A H 0.7914 0.4709 0.1475 0.089 Uiso 1 1 calc R . .
H50B H 0.7841 0.4636 0.0806 0.089 Uiso 1 1 calc R . .
H50C H 0.7280 0.4510 0.0970 0.089 Uiso 1 1 calc R . .
C51 C 0.14227(16) 0.01250(19) 0.31547(15) 0.0315(8) Uani 1 1 d . . .
C52 C 0.09789(18) 0.0612(2) 0.31540(18) 0.0436(10) Uani 1 1 d . . .
C53 C 0.0646(2) 0.0438(3) 0.3490(2) 0.0617(13) Uani 1 1 d . . .
H53A H 0.0356 0.0759 0.3503 0.074 Uiso 1 1 calc R . .
C54 C 0.0734(2) -0.0191(3) 0.3800(2) 0.0681(15) Uani 1 1 d . . .
H54A H 0.0499 -0.0299 0.4014 0.082 Uiso 1 1 calc R . .
C55 C 0.1171(2) -0.0663(3) 0.3794(2) 0.0599(13) Uani 1 1 d . . .
H55A H 0.1230 -0.1088 0.4008 0.072 Uiso 1 1 calc R . .
C56 C 0.15213(18) -0.0520(2) 0.34782(17) 0.0409(9) Uani 1 1 d . . .
C57 C 0.0855(2) 0.1282(2) 0.2792(2) 0.0573(12) Uani 1 1 d . . .
H57A H 0.1130 0.1314 0.2596 0.086 Uiso 1 1 calc R . .
H57B H 0.0911 0.1687 0.3051 0.086 Uiso 1 1 calc R . .
H57C H 0.0443 0.1275 0.2495 0.086 Uiso 1 1 calc R . .
C58 C 0.1996(2) -0.1040(2) 0.3467(2) 0.0587(12) Uani 1 1 d . . .
H58A H 0.2195 -0.0847 0.3227 0.088 Uiso 1 1 calc R . .
H58B H 0.1806 -0.1486 0.3298 0.088 Uiso 1 1 calc R . .
H58C H 0.2292 -0.1118 0.3870 0.088 Uiso 1 1 calc R . .
C59 C 0.14430(14) -0.04163(17) 0.16768(14) 0.0267(7) Uani 1 1 d . . .
C60 C 0.09249(15) -0.06692(18) 0.17171(15) 0.0306(8) Uani 1 1 d . . .
C61 C 0.05794(15) -0.12464(19) 0.13921(16) 0.0325(8) Uani 1 1 d . . .
C62 C 0.07119(16) -0.15909(19) 0.09687(16) 0.0344(8) Uani 1 1 d . . .
H62A H 0.0484 -0.1977 0.0752 0.041 Uiso 1 1 calc R . .
C63 C 0.12152(15) -0.13260(18) 0.08788(15) 0.0311(8) Uani 1 1 d . . .
H63A H 0.1319 -0.1536 0.0586 0.037 Uiso 1 1 calc R . .
C64 C 0.15635(14) -0.07610(17) 0.12128(14) 0.0252(7) Uani 1 1 d . . .
C65 C 0.02159(19) -0.0922(2) 0.2065(2) 0.0567(12) Uani 1 1 d . . .
H65A H -0.0159 -0.0700 0.2041 0.068 Uiso 1 1 calc R . .
H65B H 0.0386 -0.1200 0.2432 0.068 Uiso 1 1 calc R . .
C66 C 0.20670(15) -0.04796(17) 0.10777(14) 0.0263(7) Uani 1 1 d . . .
C67 C 0.21218(16) -0.0750(2) 0.05207(15) 0.0371(9) Uani 1 1 d . . .
H67A H 0.2465 -0.0529 0.0482 0.056 Uiso 1 1 calc R . .
H67B H 0.1758 -0.0636 0.0175 0.056 Uiso 1 1 calc R . .
H67C H 0.2178 -0.1260 0.0548 0.056 Uiso 1 1 calc R . .
C68 C 0.29193(15) 0.02497(18) 0.12829(14) 0.0283(7) Uani 1 1 d . . .
C69 C 0.28618(16) 0.09189(19) 0.10033(15) 0.0328(8) Uani 1 1 d . . .
C70 C 0.33195(18) 0.1149(2) 0.08340(16) 0.0399(9) Uani 1 1 d . . .
H70A H 0.3287 0.1595 0.0653 0.048 Uiso 1 1 calc R . .
C71 C 0.38223(18) 0.0728(2) 0.09289(17) 0.0426(10) Uani 1 1 d . . .
H71A H 0.4122 0.0884 0.0807 0.051 Uiso 1 1 calc R . .
C72 C 0.38746(17) 0.0075(2) 0.12066(17) 0.0420(9) Uani 1 1 d . . .
H72A H 0.4215 -0.0205 0.1270 0.050 Uiso 1 1 calc R . .
C73 C 0.34360(16) -0.01838(19) 0.13978(16) 0.0332(8) Uani 1 1 d . . .
C74 C 0.22918(19) 0.1365(2) 0.08551(18) 0.0418(9) Uani 1 1 d . . .
H74A H 0.2121 0.1232 0.1145 0.050 Uiso 1 1 calc R . .
C75 C 0.1814(2) 0.1188(3) 0.0235(2) 0.0602(13) Uani 1 1 d . . .
H75A H 0.1744 0.0681 0.0203 0.090 Uiso 1 1 calc R . .
H75B H 0.1953 0.1341 -0.0065 0.090 Uiso 1 1 calc R . .
H75C H 0.1441 0.1430 0.0175 0.090 Uiso 1 1 calc R . .
C76 C 0.2411(2) 0.2173(2) 0.0921(2) 0.0646(14) Uani 1 1 d . . .
H76A H 0.2711 0.2275 0.1317 0.097 Uiso 1 1 calc R . .
H76B H 0.2040 0.2419 0.0861 0.097 Uiso 1 1 calc R . .
H76C H 0.2556 0.2331 0.0627 0.097 Uiso 1 1 calc R . .
C77 C 0.35359(17) -0.0917(2) 0.16967(17) 0.0390(9) Uani 1 1 d . . .
H77A H 0.3180 -0.1031 0.1783 0.047 Uiso 1 1 calc R . .
C78 C 0.35988(19) -0.1501(2) 0.1281(2) 0.0520(11) Uani 1 1 d . . .
H78A H 0.3243 -0.1502 0.0910 0.078 Uiso 1 1 calc R . .
H78B H 0.3641 -0.1959 0.1472 0.078 Uiso 1 1 calc R . .
H78C H 0.3952 -0.1406 0.1200 0.078 Uiso 1 1 calc R . .
C79 C 0.41014(17) -0.0932(2) 0.22899(19) 0.0516(11) Uani 1 1 d . . .
H79A H 0.4065 -0.0572 0.2555 0.077 Uiso 1 1 calc R . .
H79B H 0.4457 -0.0839 0.2213 0.077 Uiso 1 1 calc R . .
H79C H 0.4137 -0.1394 0.2474 0.077 Uiso 1 1 calc R . .
C80 C 0.15525(15) 0.12351(18) 0.17610(15) 0.0273(7) Uani 1 1 d . . .
C81 C 0.10183(16) 0.12417(19) 0.12460(16) 0.0327(8) Uani 1 1 d . . .
C82 C 0.06837(17) 0.1848(2) 0.09920(16) 0.0383(9) Uani 1 1 d . . .
C83 C 0.08461(18) 0.2515(2) 0.12314(18) 0.0430(10) Uani 1 1 d . . .
H83A H 0.0611 0.2918 0.1065 0.052 Uiso 1 1 calc R . .
C84 C 0.13899(18) 0.2550(2) 0.17449(17) 0.0396(9) Uani 1 1 d . . .
H84A H 0.1529 0.2991 0.1923 0.048 Uiso 1 1 calc R . .
C85 C 0.17270(15) 0.19381(18) 0.19949(15) 0.0293(8) Uani 1 1 d . . .
C86 C 0.0219(2) 0.0929(2) 0.04049(19) 0.0559(12) Uani 1 1 d . . .
H86A H -0.0149 0.0696 0.0387 0.067 Uiso 1 1 calc R . .
H86B H 0.0262 0.0834 0.0032 0.067 Uiso 1 1 calc R . .
C87 C 0.23049(16) 0.19914(18) 0.25260(15) 0.0299(8) Uani 1 1 d . . .
C88 C 0.25199(19) 0.27162(19) 0.28053(18) 0.0427(10) Uani 1 1 d . . .
H88A H 0.2902 0.2666 0.3146 0.064 Uiso 1 1 calc R . .
H88B H 0.2224 0.2917 0.2934 0.064 Uiso 1 1 calc R . .
H88C H 0.2571 0.3027 0.2514 0.064 Uiso 1 1 calc R . .
C89 C 0.31716(15) 0.14360(17) 0.32657(15) 0.0284(7) Uani 1 1 d . . .
C90 C 0.31630(17) 0.14065(18) 0.38397(15) 0.0331(8) Uani 1 1 d . . .
C91 C 0.37173(19) 0.14536(19) 0.43373(17) 0.0418(10) Uani 1 1 d . . .
H91A H 0.3719 0.1439 0.4720 0.050 Uiso 1 1 calc R . .
C92 C 0.42590(18) 0.1521(2) 0.42796(18) 0.0434(10) Uani 1 1 d . . .
H92A H 0.4623 0.1551 0.4618 0.052 Uiso 1 1 calc R . .
C93 C 0.42564(17) 0.1545(2) 0.37122(17) 0.0397(9) Uani 1 1 d . . .
H93A H 0.4624 0.1590 0.3673 0.048 Uiso 1 1 calc R . .
C94 C 0.37169(16) 0.15012(18) 0.31941(16) 0.0327(8) Uani 1 1 d . . .
C95 C 0.25880(18) 0.1351(2) 0.39470(17) 0.0419(9) Uani 1 1 d . . .
H95A H 0.2246 0.1283 0.3557 0.050 Uiso 1 1 calc R . .
C96 C 0.2472(2) 0.2034(3) 0.4231(2) 0.0647(14) Uani 1 1 d . . .
H96A H 0.2458 0.2436 0.3979 0.097 Uiso 1 1 calc R . .
H96B H 0.2795 0.2101 0.4621 0.097 Uiso 1 1 calc R . .
H96C H 0.2092 0.1993 0.4271 0.097 Uiso 1 1 calc R . .
C97 C 0.2607(2) 0.0707(2) 0.43448(18) 0.0571(12) Uani 1 1 d . . .
H97A H 0.2680 0.0278 0.4166 0.086 Uiso 1 1 calc R . .
H97B H 0.2224 0.0667 0.4381 0.086 Uiso 1 1 calc R . .
H97C H 0.2928 0.0772 0.4736 0.086 Uiso 1 1 calc R . .
C98 C 0.37414(16) 0.1553(2) 0.25844(17) 0.0372(9) Uani 1 1 d . . .
H98A H 0.3351 0.1392 0.2279 0.045 Uiso 1 1 calc R . .
C99 C 0.4241(2) 0.1094(3) 0.2545(2) 0.0606(13) Uani 1 1 d . . .
H99A H 0.4179 0.0605 0.2627 0.091 Uiso 1 1 calc R . .
H99B H 0.4628 0.1256 0.2834 0.091 Uiso 1 1 calc R . .
H99C H 0.4234 0.1129 0.2148 0.091 Uiso 1 1 calc R . .
C100 C 0.3848(3) 0.2323(2) 0.2449(2) 0.0756(16) Uani 1 1 d . . .
H10A H 0.3530 0.2621 0.2468 0.113 Uiso 1 1 calc R . .
H10B H 0.3846 0.2350 0.2054 0.113 Uiso 1 1 calc R . .
H10C H 0.4234 0.2484 0.2740 0.113 Uiso 1 1 calc R . .
C101 C 0.0100(4) 0.4632(3) 0.1014(3) 0.105(3) Uani 1 1 d . . .
H10K H -0.0086 0.5030 0.0747 0.126 Uiso 1 1 calc R . .
H10L H 0.0395 0.4821 0.1390 0.126 Uiso 1 1 calc R . .
C102 C -0.0364(3) 0.4228(4) 0.1123(3) 0.107(2) Uani 1 1 d . . .
H10O H -0.0566 0.4536 0.1300 0.161 Uiso 1 1 calc R . .
H10P H -0.0177 0.3838 0.1391 0.161 Uiso 1 1 calc R . .
H10Q H -0.0656 0.4043 0.0749 0.161 Uiso 1 1 calc R . .
C103 C 0.0839(3) 0.4540(4) 0.0621(3) 0.106(3) Uani 1 1 d . . .
H10M H 0.1110 0.4800 0.0973 0.127 Uiso 1 1 calc R . .
H10N H 0.0648 0.4880 0.0299 0.127 Uiso 1 1 calc R . .
C104 C 0.1182(3) 0.4024(5) 0.0444(3) 0.128(3) Uani 1 1 d . . .
H10R H 0.1486 0.4267 0.0352 0.192 Uiso 1 1 calc R . .
H10S H 0.0913 0.3769 0.0095 0.192 Uiso 1 1 calc R . .
H10T H 0.1376 0.3693 0.0767 0.192 Uiso 1 1 calc R . .
C105 C 0.4136(3) 0.7455(3) -0.0261(3) 0.0807(17) Uani 1 1 d . . .
H10I H 0.3812 0.7585 -0.0642 0.097 Uiso 1 1 calc R . .
H10J H 0.4281 0.7888 -0.0026 0.097 Uiso 1 1 calc R . .
C106 C 0.3903(4) 0.6953(4) 0.0064(4) 0.152(4) Uani 1 1 d . . .
H10U H 0.3575 0.7174 0.0132 0.228 Uiso 1 1 calc R . .
H10V H 0.4224 0.6830 0.0442 0.228 Uiso 1 1 calc R . .
H10W H 0.3757 0.6527 -0.0172 0.228 Uiso 1 1 calc R . .
C107 C 0.4863(2) 0.7589(2) -0.0673(2) 0.0621(13) Uani 1 1 d . . .
H10D H 0.5017 0.8021 -0.0440 0.075 Uiso 1 1 calc R . .
H10E H 0.4547 0.7724 -0.1057 0.075 Uiso 1 1 calc R . .
C108 C 0.5363(2) 0.7224(3) -0.0770(3) 0.0794(16) Uani 1 1 d . . .
H10F H 0.5526 0.7538 -0.0981 0.119 Uiso 1 1 calc R . .
H10G H 0.5209 0.6798 -0.1004 0.119 Uiso 1 1 calc R . .
H10H H 0.5678 0.7097 -0.0389 0.119 Uiso 1 1 calc 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 Nb1 C30 90.68(12) . . ?
N1 Nb1 C9 97.04(12) . . ?
C30 Nb1 C9 90.63(12) . . ?
N1 Nb1 N2 93.54(10) . . ?
C30 Nb1 N2 161.24(10) . . ?
C9 Nb1 N2 70.72(10) . . ?
N1 Nb1 Cl1 100.21(9) . . ?
C30 Nb1 Cl1 112.80(9) . . ?
C9 Nb1 Cl1 150.49(9) . . ?
N2 Nb1 Cl1 84.43(6) . . ?
N1 Nb1 N3 159.48(10) . . ?
C30 Nb1 N3 70.44(11) . . ?
C9 Nb1 N3 91.29(10) . . ?
N2 Nb1 N3 106.92(9) . . ?
Cl1 Nb1 N3 80.72(6) . . ?
N4 Nb2 C59 91.15(12) . . ?
N4 Nb2 C80 96.34(12) . . ?
C59 Nb2 C80 88.38(12) . . ?
N4 Nb2 N6 93.79(11) . . ?
C59 Nb2 N6 159.48(10) . . ?
C80 Nb2 N6 71.29(10) . . ?
N4 Nb2 Cl2 102.11(9) . . ?
C59 Nb2 Cl2 109.79(9) . . ?
C80 Nb2 Cl2 153.58(9) . . ?
N6 Nb2 Cl2 88.62(6) . . ?
N4 Nb2 N5 160.19(11) . . ?
C59 Nb2 N5 70.17(11) . . ?
C80 Nb2 N5 89.86(10) . . ?
N6 Nb2 N5 106.02(9) . . ?
Cl2 Nb2 N5 79.13(6) . . ?
C1 N1 Nb1 172.7(2) . . ?
C16 N2 C18 117.4(3) . . ?
C16 N2 Nb1 117.0(2) . . ?
C18 N2 Nb1 124.94(19) . . ?
C37 N3 C39 116.3(3) . . ?
C37 N3 Nb1 113.3(2) . . ?
C39 N3 Nb1 130.41(19) . . ?
C51 N4 Nb2 170.7(2) . . ?
C66 N5 C68 116.5(3) . . ?
C66 N5 Nb2 111.7(2) . . ?
C68 N5 Nb2 131.8(2) . . ?
C87 N6 C89 118.1(3) . . ?
C87 N6 Nb2 116.6(2) . . ?
C89 N6 Nb2 123.02(18) . . ?
C10 O1 C15 105.3(3) . . ?
C11 O2 C15 104.8(3) . . ?
C31 O3 C36 106.6(3) . . ?
C32 O4 C36 104.9(3) . . ?
C60 O5 C65 106.0(3) . . ?
C61 O6 C65 104.2(3) . . ?
C81 O7 C86 106.8(3) . . ?
C82 O8 C86 104.8(3) . . ?
C101 O9 C103 112.8(5) . . ?
C105 O10 C107 112.7(4) . . ?
C2 C1 N1 119.9(4) . . ?
C2 C1 C6 120.5(4) . . ?
N1 C1 C6 119.6(4) . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 C7 120.5(4) . . ?
C1 C2 C7 120.4(4) . . ?
C4 C3 C2 121.6(5) . . ?
C3 C4 C5 119.7(5) . . ?
C4 C5 C6 121.6(5) . . ?
C5 C6 C1 117.5(5) . . ?
C5 C6 C8 122.7(4) . . ?
C1 C6 C8 119.8(4) . . ?
C10 C9 C14 112.2(3) . . ?
C10 C9 Nb1 130.2(2) . . ?
C14 C9 Nb1 117.6(2) . . ?
C9 C10 C11 124.5(3) . . ?
C9 C10 O1 127.1(3) . . ?
C11 C10 O1 108.3(3) . . ?
O2 C11 C12 126.6(3) . . ?
O2 C11 C10 110.8(3) . . ?
C12 C11 C10 122.6(3) . . ?
C11 C12 C13 116.0(3) . . ?
C12 C13 C14 121.2(3) . . ?
C13 C14 C9 123.4(3) . . ?
C13 C14 C16 120.2(3) . . ?
C9 C14 C16 116.4(3) . . ?
O1 C15 O2 108.8(3) . . ?
N2 C16 C14 117.4(3) . . ?
N2 C16 C17 123.5(3) . . ?
C14 C16 C17 119.0(3) . . ?
C19 C18 C23 121.4(3) . . ?
C19 C18 N2 119.2(3) . . ?
C23 C18 N2 119.3(3) . . ?
C20 C19 C18 117.4(4) . . ?
C20 C19 C24 120.0(4) . . ?
C18 C19 C24 122.5(3) . . ?
C21 C20 C19 122.3(4) . . ?
C20 C21 C22 119.8(4) . . ?
C21 C22 C23 121.2(4) . . ?
C22 C23 C18 117.8(4) . . ?
C22 C23 C27 118.8(3) . . ?
C18 C23 C27 123.4(3) . . ?
C19 C24 C26 112.6(4) . . ?
C19 C24 C25 111.3(3) . . ?
C26 C24 C25 108.2(4) . . ?
C23 C27 C28 111.6(3) . . ?
C23 C27 C29 111.5(3) . . ?
C28 C27 C29 110.0(3) . . ?
C31 C30 C35 112.4(3) . . ?
C31 C30 Nb1 127.6(3) . . ?
C35 C30 Nb1 119.8(2) . . ?
C30 C31 O3 127.4(3) . . ?
C30 C31 C32 125.0(3) . . ?
O3 C31 C32 107.6(3) . . ?
O4 C32 C33 127.4(3) . . ?
O4 C32 C31 110.8(3) . . ?
C33 C32 C31 121.8(3) . . ?
C32 C33 C34 116.1(3) . . ?
C33 C34 C35 122.0(4) . . ?
C34 C35 C30 122.7(3) . . ?
C34 C35 C37 120.0(3) . . ?
C30 C35 C37 117.3(3) . . ?
O3 C36 O4 107.4(3) . . ?
N3 C37 C35 118.6(3) . . ?
N3 C37 C38 123.2(3) . . ?
C35 C37 C38 118.2(3) . . ?
C40 C39 C44 121.5(3) . . ?
C40 C39 N3 120.6(3) . . ?
C44 C39 N3 117.7(3) . . ?
C41 C40 C39 117.3(3) . . ?
C41 C40 C45 118.9(3) . . ?
C39 C40 C45 123.8(3) . . ?
C42 C41 C40 122.2(4) . . ?
C41 C42 C43 119.6(4) . . ?
C42 C43 C44 121.5(4) . . ?
C43 C44 C39 117.8(3) . . ?
C43 C44 C48 120.3(3) . . ?
C39 C44 C48 121.7(3) . . ?
C40 C45 C47 112.1(3) . . ?
C40 C45 C46 111.0(3) . . ?
C47 C45 C46 109.1(3) . . ?
C44 C48 C49 112.0(4) . . ?
C44 C48 C50 113.4(4) . . ?
C49 C48 C50 109.3(3) . . ?
N4 C51 C52 120.0(3) . . ?
N4 C51 C56 119.0(3) . . ?
C52 C51 C56 120.9(3) . . ?
C53 C52 C51 117.7(4) . . ?
C53 C52 C57 121.2(4) . . ?
C51 C52 C57 121.1(3) . . ?
C54 C53 C52 121.8(5) . . ?
C53 C54 C55 119.7(4) . . ?
C54 C55 C56 121.5(5) . . ?
C55 C56 C51 118.4(4) . . ?
C55 C56 C58 121.5(4) . . ?
C51 C56 C58 120.0(3) . . ?
C60 C59 C64 112.4(3) . . ?
C60 C59 Nb2 126.8(3) . . ?
C64 C59 Nb2 120.4(2) . . ?
C59 C60 O5 127.2(3) . . ?
C59 C60 C61 125.1(3) . . ?
O5 C60 C61 107.6(3) . . ?
C62 C61 O6 127.4(3) . . ?
C62 C61 C60 121.9(3) . . ?
O6 C61 C60 110.6(3) . . ?
C61 C62 C63 115.5(3) . . ?
C64 C63 C62 122.1(3) . . ?
C63 C64 C59 122.7(3) . . ?
C63 C64 C66 119.8(3) . . ?
C59 C64 C66 117.5(3) . . ?
O5 C65 O6 107.0(3) . . ?
N5 C66 C64 118.8(3) . . ?
N5 C66 C67 123.7(3) . . ?
C64 C66 C67 117.4(3) . . ?
C69 C68 C73 120.9(3) . . ?
C69 C68 N5 118.4(3) . . ?
C73 C68 N5 120.6(3) . . ?
C70 C69 C68 119.0(3) . . ?
C70 C69 C74 120.4(3) . . ?
C68 C69 C74 120.5(3) . . ?
C71 C70 C69 121.2(4) . . ?
C72 C71 C70 119.2(4) . . ?
C71 C72 C73 122.6(4) . . ?
C72 C73 C68 117.1(3) . . ?
C72 C73 C77 118.3(3) . . ?
C68 C73 C77 124.5(3) . . ?
C69 C74 C75 111.4(3) . . ?
C69 C74 C76 113.8(4) . . ?
C75 C74 C76 110.7(4) . . ?
C73 C77 C79 112.0(3) . . ?
C73 C77 C78 111.3(3) . . ?
C79 C77 C78 108.8(3) . . ?
C81 C80 C85 111.6(3) . . ?
C81 C80 Nb2 130.9(2) . . ?
C85 C80 Nb2 117.2(2) . . ?
C82 C81 C80 124.8(3) . . ?
C82 C81 O7 107.9(3) . . ?
C80 C81 O7 127.3(3) . . ?
C83 C82 C81 123.0(3) . . ?
C83 C82 O8 126.1(3) . . ?
C81 C82 O8 111.0(3) . . ?
C82 C83 C84 115.3(3) . . ?
C85 C84 C83 121.4(4) . . ?
C84 C85 C80 123.9(3) . . ?
C84 C85 C87 120.3(3) . . ?
C80 C85 C87 115.8(3) . . ?
O7 C86 O8 109.3(3) . . ?
N6 C87 C85 117.3(3) . . ?
N6 C87 C88 123.5(3) . . ?
C85 C87 C88 119.1(3) . . ?
C94 C89 C90 121.2(3) . . ?
C94 C89 N6 116.3(3) . . ?
C90 C89 N6 122.5(3) . . ?
C91 C90 C89 117.9(3) . . ?
C91 C90 C95 118.3(3) . . ?
C89 C90 C95 123.8(3) . . ?
C92 C91 C90 122.1(4) . . ?
C91 C92 C93 119.0(4) . . ?
C92 C93 C94 121.9(4) . . ?
C89 C94 C93 117.9(3) . . ?
C89 C94 C98 122.6(3) . . ?
C93 C94 C98 119.5(3) . . ?
C90 C95 C96 111.4(3) . . ?
C90 C95 C97 111.6(3) . . ?
C96 C95 C97 109.6(3) . . ?
C99 C98 C94 111.9(3) . . ?
C99 C98 C100 108.5(4) . . ?
C94 C98 C100 110.5(3) . . ?
O9 C101 C102 109.2(5) . . ?
O9 C103 C104 109.6(6) . . ?
O10 C105 C106 109.8(5) . . ?
O10 C107 C108 110.4(4) . . ?
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 N1 1.764(3) . ?
Nb1 C30 2.207(3) . ?
Nb1 C9 2.250(3) . ?
Nb1 N2 2.389(3) . ?
Nb1 Cl1 2.3989(8) . ?
Nb1 N3 2.538(3) . ?
Nb2 N4 1.764(3) . ?
Nb2 C59 2.196(3) . ?
Nb2 C80 2.247(3) . ?
Nb2 N6 2.367(2) . ?
Nb2 Cl2 2.3933(9) . ?
Nb2 N5 2.584(3) . ?
N1 C1 1.399(4) . ?
N2 C16 1.300(4) . ?
N2 C18 1.456(4) . ?
N3 C37 1.296(4) . ?
N3 C39 1.451(4) . ?
N4 C51 1.397(4) . ?
N5 C66 1.299(4) . ?
N5 C68 1.450(4) . ?
N6 C87 1.305(4) . ?
N6 C89 1.457(4) . ?
O1 C10 1.390(4) . ?
O1 C15 1.414(4) . ?
O2 C11 1.362(4) . ?
O2 C15 1.425(4) . ?
O3 C31 1.377(4) . ?
O3 C36 1.411(5) . ?
O4 C32 1.361(4) . ?
O4 C36 1.439(5) . ?
O5 C60 1.381(4) . ?
O5 C65 1.417(4) . ?
O6 C61 1.376(4) . ?
O6 C65 1.444(5) . ?
O7 C81 1.392(4) . ?
O7 C86 1.404(4) . ?
O8 C82 1.383(4) . ?
O8 C86 1.423(5) . ?
O9 C101 1.388(7) . ?
O9 C103 1.415(7) . ?
O10 C105 1.409(6) . ?
O10 C107 1.411(6) . ?
C1 C2 1.398(6) . ?
C1 C6 1.409(5) . ?
C2 C3 1.393(6) . ?
C2 C7 1.497(6) . ?
C3 C4 1.343(8) . ?
C4 C5 1.390(8) . ?
C5 C6 1.397(6) . ?
C6 C8 1.506(6) . ?
C9 C10 1.382(4) . ?
C9 C14 1.431(4) . ?
C10 C11 1.388(5) . ?
C11 C12 1.368(5) . ?
C12 C13 1.387(5) . ?
C13 C14 1.402(4) . ?
C14 C16 1.449(4) . ?
C16 C17 1.512(4) . ?
C18 C19 1.392(5) . ?
C18 C23 1.403(5) . ?
C19 C20 1.391(5) . ?
C19 C24 1.515(5) . ?
C20 C21 1.361(6) . ?
C21 C22 1.365(6) . ?
C22 C23 1.397(5) . ?
C23 C27 1.516(5) . ?
C24 C26 1.526(6) . ?
C24 C25 1.528(6) . ?
C27 C28 1.522(5) . ?
C27 C29 1.540(5) . ?
C30 C31 1.377(5) . ?
C30 C35 1.439(5) . ?
C31 C32 1.396(5) . ?
C32 C33 1.371(5) . ?
C33 C34 1.392(5) . ?
C34 C35 1.394(4) . ?
C35 C37 1.462(5) . ?
C37 C38 1.506(5) . ?
C39 C40 1.408(5) . ?
C39 C44 1.409(5) . ?
C40 C41 1.395(5) . ?
C40 C45 1.519(5) . ?
C41 C42 1.369(6) . ?
C42 C43 1.382(6) . ?
C43 C44 1.393(5) . ?
C44 C48 1.501(5) . ?
C45 C47 1.523(5) . ?
C45 C46 1.535(5) . ?
C48 C49 1.523(6) . ?
C48 C50 1.524(6) . ?
C51 C52 1.400(5) . ?
C51 C56 1.406(5) . ?
C52 C53 1.392(6) . ?
C52 C57 1.490(6) . ?
C53 C54 1.365(7) . ?
C54 C55 1.374(7) . ?
C55 C56 1.375(6) . ?
C56 C58 1.507(6) . ?
C59 C60 1.370(5) . ?
C59 C64 1.426(4) . ?
C60 C61 1.395(5) . ?
C61 C62 1.356(5) . ?
C62 C63 1.402(5) . ?
C63 C64 1.388(4) . ?
C64 C66 1.471(5) . ?
C66 C67 1.500(4) . ?
C68 C69 1.403(5) . ?
C68 C73 1.412(5) . ?
C69 C70 1.388(5) . ?
C69 C74 1.516(5) . ?
C70 C71 1.380(5) . ?
C71 C72 1.376(6) . ?
C72 C73 1.397(5) . ?
C73 C77 1.524(5) . ?
C74 C75 1.517(6) . ?
C74 C76 1.534(5) . ?
C77 C79 1.531(5) . ?
C77 C78 1.535(5) . ?
C80 C81 1.384(5) . ?
C80 C85 1.426(5) . ?
C81 C82 1.383(5) . ?
C82 C83 1.364(5) . ?
C83 C84 1.397(5) . ?
C84 C85 1.391(5) . ?
C85 C87 1.468(5) . ?
C87 C88 1.510(5) . ?
C89 C94 1.394(5) . ?
C89 C90 1.404(5) . ?
C90 C91 1.394(5) . ?
C90 C95 1.508(5) . ?
C91 C92 1.369(6) . ?
C92 C93 1.377(5) . ?
C93 C94 1.398(5) . ?
C94 C98 1.510(5) . ?
C95 C96 1.529(6) . ?
C95 C97 1.533(5) . ?
C98 C99 1.510(5) . ?
C98 C100 1.520(6) . ?
C101 C102 1.456(9) . ?
C103 C104 1.441(9) . ?
C105 C106 1.476(8) . ?
C107 C108 1.480(7) . ?
