#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:04:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178633 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/44/4074457.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_4074457
loop_
_publ_author_name
'Lorenz, Volker'
'Blaurock, Steffen'
'Görls, Helmar'
'Edelmann, Frank T.'
_publ_section_title
;
 The First Niobasilsesquioxanes§
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5922
_journal_paper_doi               10.1021/om0606587
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C52 H100 Nb2 O18 Si6'
_chemical_formula_weight         1367.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.56(3)
_cell_angle_beta                 96.05(3)
_cell_angle_gamma                108.18(3)
_cell_formula_units_Z            2
_cell_length_a                   14.677(3)
_cell_length_b                   14.949(3)
_cell_length_c                   17.199(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      3.52
_cell_volume                     3400.0(15)
_computing_cell_refinement       'Stoe XAREA'
_computing_data_collection       'Stoe XAREA'
_computing_data_reduction        'Stoe XAREA'
_computing_molecular_graphics    'Bruker SHELXTL PLUS'
_computing_publication_material  'Bruker SHELXTL PLUS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'omega scans'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32557
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.8239
_exptl_absorpt_correction_T_min  0.7867
_exptl_absorpt_correction_type   XRED32
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.985
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         20258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1157P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                14264
_reflns_number_total             20258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0606587si20060721_054038.cif
_cod_data_source_block           st116a
_cod_original_cell_volume        3399.9(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.00633(2) 0.66779(2) 0.108876(18) 0.02415(8) Uani 1 1 d . . .
Nb2 Nb -0.16660(2) 0.47755(2) -0.014922(18) 0.02297(8) Uani 1 1 d . . .
Si1 Si 0.17922(6) 0.72004(6) 0.28181(5) 0.02264(17) Uani 1 1 d . . .
Si2 Si 0.31544(6) 0.90546(6) 0.25439(6) 0.02255(17) Uani 1 1 d . . .
Si6 Si -0.30816(7) 0.40294(6) -0.20254(6) 0.02360(17) Uani 1 1 d . . .
Si3 Si 0.19413(7) 0.85788(6) 0.07808(6) 0.02423(18) Uani 1 1 d . . .
Si4 Si -0.32601(7) 0.25796(7) -0.00510(6) 0.02530(18) Uani 1 1 d . . .
Si5 Si -0.44510(6) 0.21245(7) -0.17847(6) 0.02543(19) Uani 1 1 d . . .
O1 O 0.09510(17) 0.59052(17) 0.05870(15) 0.0267(5) Uani 1 1 d . . .
O2 O -0.0672(2) 0.74356(19) 0.15039(18) 0.0354(6) Uani 1 1 d . . .
O3 O 0.09227(18) 0.77712(17) 0.07921(17) 0.0308(5) Uani 1 1 d . . .
O4 O 0.08125(18) 0.68610(19) 0.21236(15) 0.0301(5) Uani 1 1 d . . .
O5 O -0.07349(16) 0.61859(16) -0.01261(14) 0.0232(4) Uani 1 1 d . . .
O6 O -0.09049(16) 0.54233(16) 0.09670(14) 0.0243(5) Uani 1 1 d . . .
O7 O -0.2636(2) 0.5644(2) 0.04148(18) 0.0347(6) Uani 1 1 d . . .
O8 O -0.24285(17) 0.47654(17) -0.11468(15) 0.0259(5) Uani 1 1 d . A .
O9 O -0.26437(18) 0.37240(18) 0.00671(16) 0.0290(5) Uani 1 1 d . . .
O10 O 0.24565(19) 0.65542(18) 0.25125(16) 0.0296(5) Uani 1 1 d . . .
O11 O 0.24008(19) 0.83628(17) 0.29558(16) 0.0294(5) Uani 1 1 d . . .
O12 O 0.39874(18) 0.85872(19) 0.23464(17) 0.0316(5) Uani 1 1 d . . .
O13 O 0.25876(19) 0.90937(18) 0.17069(16) 0.0299(5) Uani 1 1 d . . .
O14 O 0.2559(2) 0.80663(19) 0.02094(17) 0.0339(6) Uani 1 1 d . . .
O15 O -0.41543(19) 0.2185(2) -0.08320(17) 0.0337(6) Uani 1 1 d . A .
O20 O -0.40430(18) 0.32238(18) -0.18891(17) 0.0305(5) Uani 1 1 d . A .
C1 C 0.1493(3) 0.7036(3) 0.3799(2) 0.0301(7) Uani 1 1 d . . .
H1 H 0.0987 0.7320 0.3920 0.036 Uiso 1 1 calc R . .
C2 C 0.2383(3) 0.7582(4) 0.4514(3) 0.0459(10) Uani 1 1 d . . .
H2A H 0.2919 0.7360 0.4382 0.055 Uiso 1 1 calc R . .
H2B H 0.2594 0.8284 0.4580 0.055 Uiso 1 1 calc R . .
C3 C 0.2154(5) 0.7407(5) 0.5316(3) 0.0631(15) Uani 1 1 d . . .
H3A H 0.1680 0.7705 0.5487 0.076 Uiso 1 1 calc R . .
H3B H 0.2746 0.7720 0.5738 0.076 Uiso 1 1 calc R . .
C4 C 0.1742(6) 0.6289(6) 0.5224(4) 0.079(2) Uani 1 1 d . . .
H4A H 0.2241 0.6004 0.5110 0.095 Uiso 1 1 calc R . .
H4B H 0.1565 0.6197 0.5733 0.095 Uiso 1 1 calc R . .
C5 C 0.0868(5) 0.5777(4) 0.4549(4) 0.0673(17) Uani 1 1 d . . .
H5A H 0.0345 0.6012 0.4696 0.081 Uiso 1 1 calc R . .
H5B H 0.0647 0.5075 0.4484 0.081 Uiso 1 1 calc R . .
C6 C 0.1071(4) 0.5941(3) 0.3736(3) 0.0460(10) Uani 1 1 d . . .
H6A H 0.0466 0.5632 0.3329 0.055 Uiso 1 1 calc R . .
H6B H 0.1528 0.5626 0.3551 0.055 Uiso 1 1 calc R . .
C7 C 0.3704(3) 1.0319(2) 0.3272(2) 0.0277(7) Uani 1 1 d . . .
H7 H 0.4145 1.0726 0.3003 0.033 Uiso 1 1 calc R . .
C8 C 0.2931(4) 1.0779(3) 0.3467(3) 0.0485(12) Uani 1 1 d . . .
H8A H 0.2465 1.0377 0.3713 0.058 Uiso 1 1 calc R . .
H8B H 0.2579 1.0795 0.2963 0.058 Uiso 1 1 calc R . .
C9 C 0.3402(5) 1.1835(4) 0.4058(4) 0.0698(18) Uani 1 1 d . . .
H9A H 0.3827 1.2251 0.3795 0.084 Uiso 1 1 calc R . .
H9B H 0.2895 1.2102 0.4189 0.084 Uiso 1 1 calc R . .
C10 C 0.3981(4) 1.1845(4) 0.4829(3) 0.0580(14) Uani 1 1 d . . .
H10A H 0.3544 1.1475 0.5116 0.070 Uiso 1 1 calc R . .
H10B H 0.4288 1.2520 0.5182 0.070 Uiso 1 1 calc R . .
C11 C 0.4753(4) 1.1404(4) 0.4660(3) 0.0557(13) Uani 1 1 d . . .
H11A H 0.5088 1.1387 0.5171 0.067 Uiso 1 1 calc R . .
H11B H 0.5232 1.1815 0.4430 0.067 Uiso 1 1 calc R . .
C12 C 0.4315(3) 1.0363(3) 0.4068(3) 0.0474(11) Uani 1 1 d . . .
H12A H 0.3905 0.9933 0.4330 0.057 Uiso 1 1 calc R . .
H12B H 0.4839 1.0121 0.3939 0.057 Uiso 1 1 calc R . .
C13 C 0.1752(3) 0.9577(3) 0.0390(3) 0.0348(8) Uani 1 1 d . . .
H13 H 0.1258 0.9259 -0.0120 0.042 Uiso 1 1 calc R . .
C14 C 0.1381(6) 1.0244(5) 0.0967(5) 0.075(2) Uani 1 1 d . . .
H14A H 0.1840 1.0537 0.1489 0.090 Uiso 1 1 calc R . .
H14B H 0.0761 0.9856 0.1062 0.090 Uiso 1 1 calc R . .
C15 C 0.1240(7) 1.1071(6) 0.0643(5) 0.088(2) Uani 1 1 d . . .
H15A H 0.0730 1.0784 0.0153 0.105 Uiso 1 1 calc R . .
H15B H 0.1034 1.1502 0.1052 0.105 Uiso 1 1 calc R . .
C16 C 0.2158(5) 1.1654(4) 0.0451(5) 0.0762(19) Uani 1 1 d . . .
H16A H 0.2039 1.2147 0.0221 0.091 Uiso 1 1 calc R . .
H16B H 0.2647 1.1997 0.0953 0.091 Uiso 1 1 calc R . .
C17 C 0.2524(6) 1.1040(5) -0.0120(7) 0.103(3) Uani 1 1 d . . .
H17A H 0.3140 1.1444 -0.0210 0.124 Uiso 1 1 calc R . .
H17B H 0.2064 1.0755 -0.0641 0.124 Uiso 1 1 calc R . .
C18 C 0.2687(5) 1.0193(5) 0.0184(6) 0.085(3) Uani 1 1 d . . .
H18A H 0.2887 0.9771 -0.0238 0.102 Uiso 1 1 calc R . .
H18B H 0.3207 1.0473 0.0668 0.102 Uiso 1 1 calc R . .
C19 C -0.3754(3) 0.2495(4) 0.0886(3) 0.0420(9) Uani 1 1 d . . .
H19 H -0.4168 0.2901 0.0942 0.050 Uiso 1 1 calc R . .
C20 C -0.2930(4) 0.2971(5) 0.1657(3) 0.0567(13) Uani 1 1 d . . .
H20A H -0.2503 0.2587 0.1638 0.068 Uiso 1 1 calc R . .
H20B H -0.2542 0.3632 0.1665 0.068 Uiso 1 1 calc R . .
C21 C -0.3349(6) 0.3022(7) 0.2438(4) 0.100(3) Uani 1 1 d . . .
H21A H -0.2816 0.3279 0.2911 0.120 Uiso 1 1 calc R . .
H21B H -0.3708 0.3473 0.2491 0.120 Uiso 1 1 calc R . .
C22 C -0.3988(7) 0.2071(8) 0.2429(5) 0.111(3) Uani 1 1 d . . .
H22A H -0.4283 0.2148 0.2909 0.133 Uiso 1 1 calc R . .
H22B H -0.3602 0.1656 0.2468 0.133 Uiso 1 1 calc R . .
C23 C -0.4802(6) 0.1549(6) 0.1661(4) 0.089(2) Uani 1 1 d . . .
H23A H -0.5258 0.1901 0.1667 0.107 Uiso 1 1 calc R . .
H23B H -0.5159 0.0884 0.1665 0.107 Uiso 1 1 calc R . .
C24 C -0.4383(4) 0.1502(4) 0.0877(4) 0.0616(14) Uani 1 1 d . . .
H24A H -0.4003 0.1071 0.0831 0.074 Uiso 1 1 calc R . .
H24B H -0.4916 0.1228 0.0403 0.074 Uiso 1 1 calc R . .
C25 C -0.5792(2) 0.1569(3) -0.2136(2) 0.0301(7) Uani 1 1 d . A .
H25 H -0.6086 0.1968 -0.1775 0.036 Uiso 1 1 calc R . .
C26 C -0.6177(3) 0.0518(4) -0.2074(4) 0.0532(13) Uani 1 1 d . . .
H26A H -0.5850 0.0125 -0.2390 0.064 Uiso 1 1 calc R A .
H26B H -0.6022 0.0537 -0.1506 0.064 Uiso 1 1 calc R . .
C27 C -0.7283(4) 0.0028(4) -0.2388(5) 0.0682(17) Uani 1 1 d . A .
H27A H -0.7492 -0.0645 -0.2364 0.082 Uiso 1 1 calc R . .
H27B H -0.7615 0.0382 -0.2039 0.082 Uiso 1 1 calc R . .
C28 C -0.7555(4) 0.0024(5) -0.3237(4) 0.0719(19) Uani 1 1 d . . .
H28A H -0.8261 -0.0268 -0.3414 0.086 Uiso 1 1 calc R A .
H28B H -0.7269 -0.0378 -0.3594 0.086 Uiso 1 1 calc R . .
C29 C -0.7210(3) 0.1057(5) -0.3315(4) 0.0670(17) Uani 1 1 d . A .
H29A H -0.7547 0.1440 -0.3002 0.080 Uiso 1 1 calc R . .
H29B H -0.7372 0.1025 -0.3885 0.080 Uiso 1 1 calc R . .
C30 C -0.6108(3) 0.1568(4) -0.3004(3) 0.0501(11) Uani 1 1 d . . .
H30A H -0.5771 0.1234 -0.3363 0.060 Uiso 1 1 calc R A .
H30B H -0.5920 0.2243 -0.3022 0.060 Uiso 1 1 calc R . .
C31 C -0.3454(4) 0.4756(3) -0.2645(3) 0.0452(10) Uani 1 1 d . A 1
H31 H -0.2841 0.5105 -0.2788 0.054 Uiso 1 1 calc R A 1
C32 C -0.3777(7) 0.5556(6) -0.2242(6) 0.053(3) Uani 0.608(15) 1 d P A 1
H32A H -0.3325 0.5960 -0.1729 0.063 Uiso 1 1 calc R A 1
H32B H -0.4421 0.5287 -0.2125 0.063 Uiso 1 1 calc R A 1
C33 C -0.3810(11) 0.6208(6) -0.2842(7) 0.170(7) Uani 1 1 d . A 1
H33A H -0.3923 0.6804 -0.2568 0.204 Uiso 1 1 calc R A 1
H33B H -0.3204 0.6389 -0.3040 0.204 Uiso 1 1 calc R A 1
C34 C -0.4660(9) 0.5540(10) -0.3538(11) 0.086(5) Uani 0.608(15) 1 d P A 1
H34A H -0.5240 0.5280 -0.3325 0.103 Uiso 1 1 calc R A 1
H34B H -0.4803 0.5904 -0.3900 0.103 Uiso 1 1 calc R A 1
C35 C -0.4364(9) 0.4717(6) -0.3993(5) 0.132(5) Uani 1 1 d . A 1
H35A H -0.3805 0.4991 -0.4225 0.159 Uiso 1 1 calc R A 1
H35B H -0.4897 0.4278 -0.4444 0.159 Uiso 1 1 calc R A 1
C36 C -0.4102(5) 0.4123(4) -0.3472(4) 0.0713(19) Uani 1 1 d . A 1
H36A H -0.3769 0.3721 -0.3766 0.086 Uiso 1 1 calc R A 1
H36B H -0.4700 0.3682 -0.3386 0.086 Uiso 1 1 calc R A 1
C32F C -0.2889(13) 0.5654(10) -0.2589(11) 0.073(6) Uani 0.392(15) 1 d P A 2
C34F C -0.394(4) 0.5550(15) -0.3928(15) 0.17(2) Uani 0.392(15) 1 d P A 2
C37 C -0.0617(3) 0.6624(3) -0.0777(2) 0.0322(7) Uani 1 1 d . . .
H37A H -0.0300 0.7334 -0.0546 0.039 Uiso 1 1 calc R . .
H37B H -0.1256 0.6494 -0.1094 0.039 Uiso 1 1 calc R . .
C38 C -0.0019(5) 0.6227(5) -0.1329(4) 0.0673(17) Uani 1 1 d . . .
H38A H 0.0045 0.6533 -0.1758 0.101 Uiso 1 1 calc R . .
H38B H -0.0337 0.5526 -0.1565 0.101 Uiso 1 1 calc R . .
H38C H 0.0618 0.6366 -0.1018 0.101 Uiso 1 1 calc R . .
C39 C -0.0759(5) 0.8361(4) 0.1756(5) 0.079(2) Uani 1 1 d . . .
H39A H -0.1435 0.8279 0.1786 0.094 Uiso 1 1 calc R . .
H39B H -0.0584 0.8701 0.1351 0.094 Uiso 1 1 calc R . .
C40 C -0.0144(7) 0.8955(6) 0.2541(6) 0.122(4) Uani 1 1 d . . .
H40A H -0.0224 0.9586 0.2690 0.182 Uiso 1 1 calc R . .
H40B H 0.0527 0.9047 0.2511 0.182 Uiso 1 1 calc R . .
H40C H -0.0326 0.8630 0.2945 0.182 Uiso 1 1 calc R . .
C41 C -0.3439(5) 0.5763(5) -0.0056(4) 0.0732(19) Uani 1 1 d . . .
H41A H -0.3933 0.5125 -0.0349 0.088 Uiso 1 1 calc R . .
H41B H -0.3210 0.6100 -0.0450 0.088 Uiso 1 1 calc R . .
C42 C -0.3845(5) 0.6355(5) 0.0534(4) 0.0706(17) Uani 1 1 d . . .
H42A H -0.4522 0.6245 0.0320 0.085 Uiso 1 1 calc R . .
H42B H -0.3465 0.7054 0.0683 0.085 Uiso 1 1 calc R . .
C43 C -0.3752(5) 0.5951(5) 0.1250(4) 0.0716(18) Uani 1 1 d . . .
H43A H -0.3679 0.6446 0.1764 0.086 Uiso 1 1 calc R . .
H43B H -0.4321 0.5374 0.1192 0.086 Uiso 1 1 calc R . .
C44 C -0.2843(4) 0.5683(5) 0.1215(4) 0.0587(13) Uani 1 1 d . . .
H44A H -0.2298 0.6176 0.1631 0.070 Uiso 1 1 calc R . .
H44B H -0.2952 0.5048 0.1309 0.070 Uiso 1 1 calc R . .
O1L O 0.7986(7) 0.6935(7) 0.3280(6) 0.155(3) Uani 1 1 d . . .
C1L C 0.7297(9) 0.6569(11) 0.3691(10) 0.159(6) Uani 1 1 d . . .
H1L1 H 0.6684 0.6190 0.3303 0.190 Uiso 1 1 calc R . .
H1L2 H 0.7199 0.7116 0.4071 0.190 Uiso 1 1 calc R . .
C2L C 0.7525(11) 0.5957(14) 0.4136(12) 0.197(8) Uani 1 1 d . . .
H2L1 H 0.6984 0.5348 0.4055 0.236 Uiso 1 1 calc R . .
H2L2 H 0.7776 0.6298 0.4716 0.236 Uiso 1 1 calc R . .
C3L C 0.8351(11) 0.5804(14) 0.3649(14) 0.201(8) Uani 1 1 d . . .
H3L1 H 0.8880 0.5773 0.4019 0.241 Uiso 1 1 calc R . .
H3L2 H 0.8083 0.5180 0.3215 0.241 Uiso 1 1 calc R . .
C4L C 0.8706(9) 0.6530(12) 0.3325(11) 0.158(6) Uani 1 1 d . . .
H4L1 H 0.8827 0.6274 0.2784 0.190 Uiso 1 1 calc R . .
H4L2 H 0.9311 0.7016 0.3671 0.190 Uiso 1 1 calc R . .
O2L O 0.9846(10) 0.1713(9) 0.2486(10) 0.231(6) Uani 1 1 d . . .
C5L C 1.0921(15) 0.2082(17) 0.2834(13) 0.220(9) Uani 1 1 d . . .
H5L1 H 1.1107 0.1544 0.2929 0.264 Uiso 1 1 calc R . .
H5L2 H 1.1285 0.2326 0.2446 0.264 Uiso 1 1 calc R . .
C6L C 1.1157(15) 0.286(2) 0.3594(15) 0.294(16) Uani 1 1 d . . .
H6L1 H 1.1431 0.2679 0.4043 0.353 Uiso 1 1 calc R . .
H6L2 H 1.1626 0.3465 0.3559 0.353 Uiso 1 1 calc R . .
C7L C 1.0343(17) 0.2975(14) 0.3699(14) 0.235(12) Uani 1 1 d . . .
H7L1 H 1.0442 0.3671 0.3810 0.282 Uiso 1 1 calc R . .
H7L2 H 1.0185 0.2796 0.4186 0.282 Uiso 1 1 calc R . .
C8L C 0.9492(13) 0.2418(13) 0.3027(13) 0.184(8) Uani 1 1 d . . .
H8L1 H 0.9319 0.2847 0.2746 0.220 Uiso 1 1 calc R . .
H8L2 H 0.8930 0.2075 0.3225 0.220 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
O2 Nb1 O4 95.49(12) . .
O2 Nb1 O6 96.27(11) . .
O4 Nb1 O6 98.54(12) . .
O2 Nb1 O3 91.12(12) . .
O4 Nb1 O3 99.59(12) . .
O6 Nb1 O3 159.65(11) . .
O2 Nb1 O1 175.82(12) . .
O4 Nb1 O1 85.75(11) . .
O6 Nb1 O1 87.48(10) . .
O3 Nb1 O1 84.73(10) . .
O2 Nb1 O5 94.61(11) . .
O4 Nb1 O5 168.09(10) . .
O6 Nb1 O5 74.07(10) . .
O3 Nb1 O5 86.48(11) . .
O1 Nb1 O5 84.62(9) . .
O2 Nb1 Nb2 99.55(9) . .
O4 Nb1 Nb2 131.14(8) . .
O6 Nb1 Nb2 33.92(7) . .
O3 Nb1 Nb2 126.07(8) . .
O1 Nb1 Nb2 82.53(7) . .
O5 Nb1 Nb2 40.32(7) . .
O1 Nb2 O9 98.20(11) 2_565 .
O1 Nb2 O8 99.33(11) 2_565 .
O9 Nb2 O8 97.05(11) . .
O1 Nb2 O6 101.15(11) 2_565 .
O9 Nb2 O6 97.92(11) . .
O8 Nb2 O6 152.54(10) . .
O1 Nb2 O5 97.42(10) 2_565 .
O9 Nb2 O5 163.31(10) . .
O8 Nb2 O5 86.16(10) . .
O6 Nb2 O5 73.25(10) . .
O1 Nb2 O7 178.85(11) 2_565 .
O9 Nb2 O7 80.86(10) . .
O8 Nb2 O7 80.15(10) . .
O6 Nb2 O7 79.67(10) . .
O5 Nb2 O7 83.58(10) . .
O1 Nb2 Nb1 99.15(8) 2_565 .
O9 Nb2 Nb1 130.48(8) . .
O8 Nb2 Nb1 125.00(8) . .
O6 Nb2 Nb1 33.15(7) . .
O5 Nb2 Nb1 40.26(7) . .
O7 Nb2 Nb1 81.98(7) . .
O10 Si1 O4 109.60(14) . .
O10 Si1 O11 109.56(14) . .
O4 Si1 O11 108.26(15) . .
O10 Si1 C1 108.74(16) . .
O4 Si1 C1 111.54(16) . .
O11 Si1 C1 109.13(15) . .
O13 Si2 O12 109.48(15) . .
O13 Si2 O11 110.21(15) . .
O12 Si2 O11 108.15(15) . .
O13 Si2 C7 109.37(16) . .
O12 Si2 C7 110.67(15) . .
O11 Si2 C7 108.95(15) . .
O10 Si6 O8 110.17(14) 2_565 .
O10 Si6 O20 108.43(14) 2_565 .
O8 Si6 O20 109.67(15) . .
O10 Si6 C31 108.9(2) 2_565 .
O8 Si6 C31 109.45(16) . .
O20 Si6 C31 110.2(2) . .
O3 Si3 O14 110.64(15) . .
O3 Si3 O13 109.49(15) . .
O14 Si3 O13 108.70(15) . .
O3 Si3 C13 112.03(17) . .
O14 Si3 C13 108.30(17) . .
O13 Si3 C13 107.57(16) . .
O9 Si4 O14 109.77(14) . 2_565
O9 Si4 O15 108.69(16) . .
O14 Si4 O15 109.63(15) 2_565 .
O9 Si4 C19 108.46(18) . .
O14 Si4 C19 110.6(2) 2_565 .
O15 Si4 C19 109.64(18) . .
O12 Si5 O15 109.43(16) 2_565 .
O12 Si5 O20 109.88(15) 2_565 .
O15 Si5 O20 109.76(15) . .
O12 Si5 C25 106.98(15) 2_565 .
O15 Si5 C25 110.16(17) . .
O20 Si5 C25 110.59(16) . .
Nb2 O1 Nb1 178.30(14) 2_565 .
C39 O2 Nb1 148.4(4) . .
Si3 O3 Nb1 156.80(18) . .
Si1 O4 Nb1 156.85(17) . .
C37 O5 Nb1 130.7(2) . .
C37 O5 Nb2 129.6(2) . .
Nb1 O5 Nb2 99.42(11) . .
Nb1 O6 Nb2 112.93(13) . .
C44 O7 C41 107.3(4) . .
C44 O7 Nb2 121.9(3) . .
C41 O7 Nb2 124.3(3) . .
Si6 O8 Nb2 141.66(15) . .
Si4 O9 Nb2 154.32(16) . .
Si6 O10 Si1 167.5(2) 2_565 .
Si2 O11 Si1 139.95(17) . .
Si2 O12 Si5 154.42(19) . 2_565
Si2 O13 Si3 152.40(18) . .
Si4 O14 Si3 151.7(2) 2_565 .
Si4 O15 Si5 144.80(18) . .
Si6 O20 Si5 142.84(18) . .
C6 C1 C2 110.7(4) . .
C6 C1 Si1 111.0(3) . .
C2 C1 Si1 112.0(3) . .
C6 C1 H1 107.6 . .
C2 C1 H1 107.6 . .
Si1 C1 H1 107.6 . .
C3 C2 C1 112.3(4) . .
C3 C2 H2A 109.2 . .
C1 C2 H2A 109.2 . .
C3 C2 H2B 109.2 . .
C1 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C2 C3 C4 111.1(5) . .
C2 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
C2 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
C5 C4 C3 110.7(5) . .
C5 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C4 C5 C6 112.7(5) . .
C4 C5 H5A 109.1 . .
C6 C5 H5A 109.1 . .
C4 C5 H5B 109.1 . .
C6 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
C5 C6 C1 112.5(4) . .
C5 C6 H6A 109.1 . .
C1 C6 H6A 109.1 . .
C5 C6 H6B 109.1 . .
C1 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
C8 C7 C12 109.8(3) . .
C8 C7 Si2 111.7(3) . .
C12 C7 Si2 113.1(3) . .
C8 C7 H7 107.3 . .
C12 C7 H7 107.3 . .
Si2 C7 H7 107.3 . .
C7 C8 C9 111.0(4) . .
C7 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
C7 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C10 C9 C8 111.0(4) . .
C10 C9 H9A 109.4 . .
C8 C9 H9A 109.4 . .
C10 C9 H9B 109.4 . .
C8 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C9 C10 C11 111.7(4) . .
C9 C10 H10A 109.3 . .
C11 C10 H10A 109.3 . .
C9 C10 H10B 109.3 . .
C11 C10 H10B 109.3 . .
H10A C10 H10B 107.9 . .
C10 C11 C12 111.4(4) . .
C10 C11 H11A 109.4 . .
C12 C11 H11A 109.4 . .
C10 C11 H11B 109.4 . .
C12 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C11 C12 C7 112.4(4) . .
C11 C12 H12A 109.1 . .
C7 C12 H12A 109.1 . .
C11 C12 H12B 109.1 . .
C7 C12 H12B 109.1 . .
H12A C12 H12B 107.9 . .
C14 C13 C18 109.4(5) . .
C14 C13 Si3 113.2(3) . .
C18 C13 Si3 111.5(3) . .
C14 C13 H13 107.5 . .
C18 C13 H13 107.5 . .
Si3 C13 H13 107.5 . .
C13 C14 C15 112.7(5) . .
C13 C14 H14A 109.1 . .
C15 C14 H14A 109.1 . .
C13 C14 H14B 109.1 . .
C15 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
C16 C15 C14 111.0(6) . .
C16 C15 H15A 109.4 . .
C14 C15 H15A 109.4 . .
C16 C15 H15B 109.4 . .
C14 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C17 C16 C15 111.7(5) . .
C17 C16 H16A 109.3 . .
C15 C16 H16A 109.3 . .
C17 C16 H16B 109.3 . .
C15 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
C16 C17 C18 112.6(7) . .
C16 C17 H17A 109.1 . .
C18 C17 H17A 109.1 . .
C16 C17 H17B 109.1 . .
C18 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
C13 C18 C17 110.9(5) . .
C13 C18 H18A 109.5 . .
C17 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 108.0 . .
C24 C19 C20 110.5(5) . .
C24 C19 Si4 116.4(3) . .
C20 C19 Si4 111.1(3) . .
C24 C19 H19 106.0 . .
C20 C19 H19 106.0 . .
Si4 C19 H19 106.0 . .
C21 C20 C19 111.1(5) . .
C21 C20 H20A 109.4 . .
C19 C20 H20A 109.4 . .
C21 C20 H20B 109.4 . .
C19 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C22 C21 C20 111.7(7) . .
C22 C21 H21A 109.3 . .
C20 C21 H21A 109.3 . .
C22 C21 H21B 109.3 . .
C20 C21 H21B 109.3 . .
H21A C21 H21B 107.9 . .
C21 C22 C23 113.7(7) . .
C21 C22 H22A 108.8 . .
C23 C22 H22A 108.8 . .
C21 C22 H22B 108.8 . .
C23 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
C22 C23 C24 111.2(6) . .
C22 C23 H23A 109.4 . .
C24 C23 H23A 109.4 . .
C22 C23 H23B 109.4 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
C19 C24 C23 111.0(5) . .
C19 C24 H24A 109.4 . .
C23 C24 H24A 109.4 . .
C19 C24 H24B 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C30 C25 C26 110.1(4) . .
C30 C25 Si5 112.0(3) . .
C26 C25 Si5 110.9(3) . .
C30 C25 H25 107.9 . .
C26 C25 H25 107.9 . .
Si5 C25 H25 107.9 . .
C27 C26 C25 112.0(4) . .
C27 C26 H26A 109.2 . .
C25 C26 H26A 109.2 . .
C27 C26 H26B 109.2 . .
C25 C26 H26B 109.2 . .
H26A C26 H26B 107.9 . .
C28 C27 C26 111.0(5) . .
C28 C27 H27A 109.4 . .
C26 C27 H27A 109.4 . .
C28 C27 H27B 109.4 . .
C26 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
C27 C28 C29 111.5(5) . .
C27 C28 H28A 109.3 . .
C29 C28 H28A 109.3 . .
C27 C28 H28B 109.3 . .
C29 C28 H28B 109.3 . .
H28A C28 H28B 108.0 . .
C28 C29 C30 111.4(5) . .
C28 C29 H29A 109.4 . .
C30 C29 H29A 109.4 . .
C28 C29 H29B 109.4 . .
C30 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
C25 C30 C29 112.2(4) . .
C25 C30 H30A 109.2 . .
C29 C30 H30A 109.2 . .
C25 C30 H30B 109.2 . .
C29 C30 H30B 109.2 . .
H30A C30 H30B 107.9 . .
C32 C31 C36 112.8(5) . .
C32 C31 Si6 118.7(4) . .
C36 C31 Si6 113.3(3) . .
C32 C31 H31 103.2 . .
C36 C31 H31 103.2 . .
Si6 C31 H31 103.2 . .
C31 C32 C33 108.2(8) . .
C31 C32 H32A 110.1 . .
C33 C32 H32A 110.1 . .
C31 C32 H32B 110.1 . .
C33 C32 H32B 110.1 . .
H32A C32 H32B 108.4 . .
C34 C33 C32 103.9(9) . .
C34 C33 H33A 111.0 . .
C32 C33 H33A 111.0 . .
C34 C33 H33B 111.0 . .
C32 C33 H33B 111.0 . .
H33A C33 H33B 109.0 . .
C35 C34 C33 107.1(9) . .
C35 C34 H34A 110.3 . .
C33 C34 H34A 110.3 . .
C35 C34 H34B 110.3 . .
C33 C34 H34B 110.3 . .
H34A C34 H34B 108.6 . .
C34 C35 C36 114.0(9) . .
C34 C35 H35A 108.7 . .
C36 C35 H35A 108.7 . .
C34 C35 H35B 108.7 . .
C36 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
C35 C36 C31 113.3(5) . .
C35 C36 H36A 108.9 . .
C31 C36 H36A 108.9 . .
C35 C36 H36B 108.9 . .
C31 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
O5 C37 C38 111.5(3) . .
O5 C37 H37A 109.3 . .
C38 C37 H37A 109.3 . .
O5 C37 H37B 109.3 . .
C38 C37 H37B 109.3 . .
H37A C37 H37B 108.0 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O2 C39 C40 112.2(7) . .
O2 C39 H39A 109.2 . .
C40 C39 H39A 109.2 . .
O2 C39 H39B 109.2 . .
C40 C39 H39B 109.2 . .
H39A C39 H39B 107.9 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O7 C41 C42 106.6(5) . .
O7 C41 H41A 110.4 . .
C42 C41 H41A 110.4 . .
O7 C41 H41B 110.4 . .
C42 C41 H41B 110.4 . .
H41A C41 H41B 108.6 . .
C41 C42 C43 101.1(5) . .
C41 C42 H42A 111.6 . .
C43 C42 H42A 111.6 . .
C41 C42 H42B 111.6 . .
C43 C42 H42B 111.6 . .
H42A C42 H42B 109.4 . .
C44 C43 C42 104.2(5) . .
C44 C43 H43A 110.9 . .
C42 C43 H43A 110.9 . .
C44 C43 H43B 110.9 . .
C42 C43 H43B 110.9 . .
H43A C43 H43B 108.9 . .
O7 C44 C43 106.9(5) . .
O7 C44 H44A 110.3 . .
C43 C44 H44A 110.3 . .
O7 C44 H44B 110.3 . .
C43 C44 H44B 110.3 . .
H44A C44 H44B 108.6 . .
C1L O1L C4L 110.4(10) . .
O1L C1L C2L 114.4(10) . .
O1L C1L H1L1 108.6 . .
C2L C1L H1L1 108.6 . .
O1L C1L H1L2 108.7 . .
C2L C1L H1L2 108.7 . .
H1L1 C1L H1L2 107.6 . .
C1L C2L C3L 93.3(12) . .
C1L C2L H2L1 113.1 . .
C3L C2L H2L1 113.1 . .
C1L C2L H2L2 113.1 . .
C3L C2L H2L2 113.1 . .
H2L1 C2L H2L2 110.4 . .
C4L C3L C2L 112.0(14) . .
C4L C3L H3L1 109.2 . .
C2L C3L H3L1 109.2 . .
C4L C3L H3L2 109.2 . .
C2L C3L H3L2 109.2 . .
H3L1 C3L H3L2 107.9 . .
C3L C4L O1L 104.5(12) . .
C3L C4L H4L1 110.9 . .
O1L C4L H4L1 110.9 . .
C3L C4L H4L2 110.9 . .
O1L C4L H4L2 110.9 . .
H4L1 C4L H4L2 108.9 . .
C8L O2L C5L 103.5(13) . .
C6L C5L O2L 110.2(14) . .
C6L C5L H5L1 109.6 . .
O2L C5L H5L1 109.6 . .
C6L C5L H5L2 109.6 . .
O2L C5L H5L2 109.6 . .
H5L1 C5L H5L2 108.1 . .
C7L C6L C5L 105.2(18) . .
C7L C6L H6L1 110.7 . .
C5L C6L H6L1 110.7 . .
C7L C6L H6L2 110.7 . .
C5L C6L H6L2 110.7 . .
H6L1 C6L H6L2 108.8 . .
C6L C7L C8L 117.3(18) . .
C6L C7L H7L1 108.0 . .
C8L C7L H7L1 108.0 . .
C6L C7L H7L2 108.0 . .
C8L C7L H7L2 108.0 . .
H7L1 C7L H7L2 107.2 . .
C7L C8L O2L 102.4(14) . .
C7L C8L H8L1 111.3 . .
O2L C8L H8L1 111.3 . .
C7L C8L H8L2 111.3 . .
O2L C8L H8L2 111.3 . .
H8L1 C8L H8L2 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 O2 1.865(2) .
Nb1 O4 1.899(3) .
Nb1 O6 1.912(2) .
Nb1 O3 1.947(3) .
Nb1 O1 2.110(2) .
Nb1 O5 2.110(2) .
Nb1 Nb2 3.2211(18) .
Nb2 O1 1.775(2) 2_565
Nb2 O9 1.915(3) .
Nb2 O8 1.941(3) .
Nb2 O6 1.952(2) .
Nb2 O5 2.113(2) .
Nb2 O7 2.338(3) .
Si1 O10 1.613(3) .
Si1 O4 1.622(3) .
Si1 O11 1.629(3) .
Si1 C1 1.843(4) .
Si2 O13 1.609(3) .
Si2 O12 1.612(3) .
Si2 O11 1.617(3) .
Si2 C7 1.854(3) .
Si6 O10 1.612(3) 2_565
Si6 O8 1.617(3) .
Si6 O20 1.627(3) .
Si6 C31 1.856(4) .
Si3 O3 1.608(3) .
Si3 O14 1.618(3) .
Si3 O13 1.624(3) .
Si3 C13 1.865(4) .
Si4 O9 1.615(3) .
Si4 O14 1.616(3) 2_565
Si4 O15 1.619(3) .
Si4 C19 1.851(4) .
Si5 O12 1.613(3) 2_565
Si5 O15 1.623(3) .
Si5 O20 1.627(3) .
Si5 C25 1.845(3) .
O1 Nb2 1.775(2) 2_565
O2 C39 1.393(5) .
O5 C37 1.431(4) .
O7 C44 1.431(6) .
O7 C41 1.441(7) .
O10 Si6 1.612(3) 2_565
O12 Si5 1.613(3) 2_565
O14 Si4 1.616(3) 2_565
C1 C6 1.528(6) .
C1 C2 1.542(6) .
C1 H1 0.9800 .
C2 C3 1.520(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.548(10) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.484(10) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.524(7) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.525(5) .
C7 C12 1.530(6) .
C7 H7 0.9800 .
C8 C9 1.538(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.492(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.498(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.520(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.494(7) .
C13 C18 1.527(7) .
C13 H13 0.9800 .
C14 C15 1.538(8) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.480(10) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.437(10) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.559(9) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C24 1.479(7) .
C19 C20 1.542(7) .
C19 H19 0.9800 .
C20 C21 1.531(8) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.433(11) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.533(11) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.536(8) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C30 1.514(6) .
C25 C26 1.532(6) .
C25 H25 0.9800 .
C26 C27 1.529(6) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.471(10) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.511(10) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.525(6) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.463(9) .
C31 C36 1.517(6) .
C31 H31 0.9800 .
C32 C33 1.593(12) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.514(15) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.494(18) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.509(8) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.498(6) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C40 1.437(11) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.473(7) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.513(10) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.511(7) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
O1L C1L 1.350(12) .
O1L C4L 1.376(11) .
C1L C2L 1.422(18) .
C1L H1L1 0.9700 .
C1L H1L2 0.9700 .
C2L C3L 1.59(2) .
C2L H2L1 0.9700 .
C2L H2L2 0.9700 .
C3L C4L 1.331(18) .
C3L H3L1 0.9700 .
C3L H3L2 0.9700 .
C4L H4L1 0.9700 .
C4L H4L2 0.9700 .
O2L C8L 1.482(17) .
O2L C5L 1.498(19) .
C5L C6L 1.44(2) .
C5L H5L1 0.9700 .
C5L H5L2 0.9700 .
C6L C7L 1.28(2) .
C6L H6L1 0.9700 .
C6L H6L2 0.9700 .
C7L C8L 1.47(2) .
C7L H7L1 0.9700 .
C7L H7L2 0.9700 .
C8L H8L1 0.9700 .
C8L H8L2 0.9700 .
