#------------------------------------------------------------------------------
#$Date: 2022-07-26 03:28:16 +0300 (Tue, 26 Jul 2022) $
#$Revision: 276933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/16/7061660.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_7061660
loop_
_publ_author_name
'Zhang, Xin'
'Prior, Timothy J.'
'Redshaw, Carl'
_publ_section_title
;
 Niobium and Tantalum complexes derived from the acids Ph2C(X)CO2H (X =
 OH, NH2): synthesis, structure and ROP capability
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14146
_journal_page_last               14154
_journal_paper_doi               10.1039/D2NJ02527B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C72 H80 Nb4 O22'
_chemical_formula_sum            'C72 H80 Nb4 O22'
_chemical_formula_weight         1669.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2022-02-04 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.086(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2498(4)
_cell_length_b                   14.4513(2)
_cell_length_c                   25.8064(5)
_cell_measurement_reflns_used    27746
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0420
_cell_measurement_theta_min      1.9800
_cell_volume                     7575.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00  22.00   0.50    5.00    --  -13.60 -60.00 150.00  250
  2  ω   -103.00  22.00   0.50    5.00    --  -13.60 -60.00  30.00  250
  3  ω   -103.00  76.00   0.50    5.00    --  -13.60 -19.00  90.00  358
  4  ω    -49.00 -24.00   0.50    5.00    --  -13.60  57.00-120.00   50
  5  ω    -49.00  76.00   0.50    5.00    --  -13.60  60.00 150.00  250
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0083900000
_diffrn_orient_matrix_UB_12      -0.0432350000
_diffrn_orient_matrix_UB_13      0.0082756000
_diffrn_orient_matrix_UB_21      -0.0199551000
_diffrn_orient_matrix_UB_22      0.0229905000
_diffrn_orient_matrix_UB_23      0.0114999000
_diffrn_orient_matrix_UB_31      -0.0273895000
_diffrn_orient_matrix_UB_32      -0.0034622000
_diffrn_orient_matrix_UB_33      -0.0265621000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            60080
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         1.729
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       blade
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9774
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0391P)²+20.9998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8663
_reflns_number_total             9774
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02527b2.cif
_cod_data_source_block           2021ncs0185s
_cod_database_code               7061660
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C40 H40 O12 Nb'
_chemical_oxdiff_usercomment     BenzNb
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.902
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C29 \\sim C30A-C29
 with sigma of 0.02
 C34A-C33 \\sim C34-C33
 with sigma of 0.02
 C32A-C31 \\sim C32-C31
 with sigma of 0.02
 C36A-C35 \\sim C36-C35
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C33: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C29 \\sim C30A \\sim C30: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C35: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C32 \\sim C31 \\sim C32A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C30) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C32A)
\\sim Ueq: with sigma of 0.0125 and sigma for terminal atoms of 0.025
Uanis(C36) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.0024 and sigma for terminal atoms of 0.0048
Uanis(C34) = Uanis(C34A)
Uanis(C36) = Uanis(C36A)
4. Rigid body (RIGU) restrains
 C33, O11, O12, C35, O10, C29, C30, C31, C32, C30A, C32A, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(2)
 Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(2)
 Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(3)
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(3)
 Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(4)
 Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C29(H29C,H29D), C31(H31A,H31B), C31(H31C,H31D), C33(H33C,
 H33D), C33(H33A,H33B), C35(H35A,H35B), C35(H35C,H35D)
6.b Me refined with riding coordinates:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C30A(H30D,H30E,H30F), C32A(H32D,
 H32E,H32F), C34A(H34A,H34B,H34C), C34(H34D,H34E,H34F), C36(H36A,H36B,H36C),
 C36A(H36D,H36E,H36F)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.188
_oxdiff_exptl_absorpt_empirical_full_min 0.485
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb2 Nb 0.41215(2) 0.50554(2) 0.24301(2) 0.01519(5) Uani 1 1 d . . . . .
Nb1 Nb 0.52993(2) 0.15636(2) 0.32995(2) 0.01786(5) Uani 1 1 d . . . . .
O1 O 0.47084(7) 0.27646(10) 0.30112(6) 0.0180(3) Uani 1 1 d . . . . .
O2 O 0.45779(7) 0.42241(10) 0.32292(6) 0.0189(3) Uani 1 1 d . . . . .
O3 O 0.54975(8) 0.23113(11) 0.39794(6) 0.0210(3) Uani 1 1 d . . . . .
O4 O 0.42202(7) 0.38394(10) 0.20026(6) 0.0167(3) Uani 1 1 d . . . . .
O5 O 0.38830(7) 0.23862(10) 0.17748(6) 0.0191(3) Uani 1 1 d . . . . .
O6 O 0.33237(7) 0.43435(10) 0.22691(6) 0.0174(3) Uani 1 1 d . . . . .
O7 O 0.500000 0.13572(15) 0.250000 0.0206(4) Uani 1 2 d S T P . .
O8 O 0.500000 0.52453(14) 0.250000 0.0190(4) Uani 1 2 d S T P . .
O9 O 0.46441(8) 0.08667(12) 0.33848(7) 0.0268(3) Uani 1 1 d . . . . .
O10 O 0.59833(8) 0.07246(11) 0.36270(7) 0.0242(3) Uani 1 1 d . . . . .
O11 O 0.37849(7) 0.57805(11) 0.17759(6) 0.0202(3) Uani 1 1 d . . . . .
O12 O 0.40250(8) 0.58842(11) 0.29373(7) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.47875(10) 0.34220(14) 0.33605(9) 0.0170(4) Uani 1 1 d . . . . .
C2 C 0.51617(10) 0.31358(15) 0.39914(9) 0.0188(4) Uani 1 1 d . . . . .
C3 C 0.46673(12) 0.28897(16) 0.42477(10) 0.0232(4) Uani 1 1 d . . . . .
C4 C 0.39896(12) 0.29553(19) 0.39492(11) 0.0311(5) Uani 1 1 d . . . . .
H4 H 0.380967 0.320489 0.357619 0.037 Uiso 1 1 calc R U . . .
C5 C 0.35712(15) 0.2652(2) 0.41999(13) 0.0445(8) Uani 1 1 d . . . . .
H5 H 0.310779 0.270256 0.399608 0.053 Uiso 1 1 calc R U . . .
C6 C 0.38237(18) 0.2285(2) 0.47343(15) 0.0467(8) Uani 1 1 d . . . . .
H6 H 0.353680 0.207200 0.489857 0.056 Uiso 1 1 calc R U . . .
C7 C 0.45021(18) 0.2223(2) 0.50369(14) 0.0470(8) Uani 1 1 d . . . . .
H7 H 0.467938 0.197373 0.540997 0.056 Uiso 1 1 calc R U . . .
C8 C 0.49207(15) 0.25271(19) 0.47936(12) 0.0362(6) Uani 1 1 d . . . . .
H8 H 0.538390 0.248640 0.500234 0.043 Uiso 1 1 calc R U . . .
C9 C 0.56461(11) 0.38772(16) 0.43344(9) 0.0199(4) Uani 1 1 d . . . . .
C10 C 0.54383(11) 0.46249(16) 0.45622(9) 0.0227(4) Uani 1 1 d . . . . .
H10 H 0.498676 0.468166 0.449391 0.027 Uiso 1 1 calc R U . . .
C11 C 0.58861(12) 0.52869(18) 0.48879(10) 0.0264(5) Uani 1 1 d . . . . .
H11 H 0.574004 0.579422 0.504040 0.032 Uiso 1 1 calc R U . . .
C12 C 0.65470(12) 0.52072(19) 0.49906(10) 0.0301(5) Uani 1 1 d . . . . .
H12 H 0.685535 0.565183 0.522000 0.036 Uiso 1 1 calc R U . . .
C13 C 0.67551(12) 0.44762(19) 0.47571(10) 0.0303(5) Uani 1 1 d . . . . .
H13 H 0.720569 0.442656 0.482111 0.036 Uiso 1 1 calc R U . . .
C14 C 0.63062(11) 0.38142(17) 0.44290(9) 0.0245(5) Uani 1 1 d . . . . .
H14 H 0.645195 0.331659 0.426880 0.029 Uiso 1 1 calc R U . . .
C15 C 0.38125(10) 0.31868(15) 0.19245(8) 0.0169(4) Uani 1 1 d . . . . .
C16 C 0.31800(10) 0.34787(14) 0.19949(9) 0.0179(4) Uani 1 1 d . . . . .
C17 C 0.29449(10) 0.28239(16) 0.23383(9) 0.0209(4) Uani 1 1 d . . . . .
C18 C 0.24477(14) 0.3164(2) 0.24822(14) 0.0393(7) Uani 1 1 d . . . . .
H18 H 0.228997 0.377697 0.237757 0.047 Uiso 1 1 calc R U . . .
C19 C 0.21812(15) 0.2619(2) 0.27762(14) 0.0435(7) Uani 1 1 d . . . . .
H19 H 0.184298 0.286048 0.287265 0.052 Uiso 1 1 calc R U . . .
C20 C 0.24037(12) 0.17283(19) 0.29297(11) 0.0312(5) Uani 1 1 d . . . . .
H20 H 0.221884 0.135249 0.312937 0.037 Uiso 1 1 calc R U . . .
C21 C 0.28970(13) 0.13892(18) 0.27905(11) 0.0304(5) Uani 1 1 d . . . . .
H21 H 0.305251 0.077583 0.289586 0.036 Uiso 1 1 calc R U . . .
C22 C 0.31713(12) 0.19343(16) 0.24968(10) 0.0254(5) Uani 1 1 d . . . . .
H22 H 0.351377 0.169362 0.240585 0.031 Uiso 1 1 calc R U . . .
C23 C 0.26262(10) 0.35875(16) 0.13942(9) 0.0204(4) Uani 1 1 d . . . . .
C24 C 0.23483(11) 0.44453(17) 0.11977(10) 0.0260(5) Uani 1 1 d . . . . .
H24 H 0.250950 0.497723 0.142963 0.031 Uiso 1 1 calc R U . . .
C25 C 0.18336(12) 0.4534(2) 0.06619(11) 0.0335(6) Uani 1 1 d . . . . .
H25 H 0.164259 0.512375 0.053264 0.040 Uiso 1 1 calc R U . . .
C26 C 0.16014(12) 0.3767(2) 0.03196(11) 0.0357(6) Uani 1 1 d . . . . .
H26 H 0.125357 0.382750 -0.004646 0.043 Uiso 1 1 calc R U . . .
C27 C 0.18781(13) 0.2910(2) 0.05125(12) 0.0382(6) Uani 1 1 d . . . . .
H27 H 0.171956 0.238105 0.027693 0.046 Uiso 1 1 calc R U . . .
C28 C 0.23848(13) 0.28146(18) 0.10467(11) 0.0316(5) Uani 1 1 d . . . . .
H28 H 0.256827 0.222128 0.117666 0.038 Uiso 1 1 calc R U . . .
C29 C 0.44479(17) 0.0394(2) 0.37687(14) 0.0467(8) Uani 1 1 d D U . . .
H29A H 0.404376 0.068172 0.376780 0.056 Uiso 0.633(7) 1 calc R U P A 1
H29B H 0.479812 0.044255 0.415735 0.056 Uiso 0.633(7) 1 calc R U P A 1
H29C H 0.413919 0.080491 0.384742 0.056 Uiso 0.367(7) 1 calc R U P A 2
H29D H 0.419095 -0.015279 0.356587 0.056 Uiso 0.367(7) 1 calc R U P A 2
C30 C 0.4321(3) -0.0591(3) 0.3607(4) 0.085(3) Uani 0.633(7) 1 d D U P A 1
H30A H 0.418519 -0.091130 0.387701 0.127 Uiso 0.633(7) 1 calc R U P A 1
H30B H 0.396996 -0.063863 0.322461 0.127 Uiso 0.633(7) 1 calc R U P A 1
H30C H 0.472301 -0.087738 0.361348 0.127 Uiso 0.633(7) 1 calc R U P A 1
C31 C 0.66203(16) 0.0375(3) 0.38765(17) 0.0594(10) Uani 1 1 d D U . . .
H31A H 0.665613 -0.004151 0.419240 0.071 Uiso 0.672(8) 1 calc R U P B 1
H31B H 0.693204 0.089338 0.403818 0.071 Uiso 0.672(8) 1 calc R U P B 1
H31C H 0.692253 0.081954 0.415202 0.071 Uiso 0.328(8) 1 calc R U P B 2
H31D H 0.679056 0.022432 0.358699 0.071 Uiso 0.328(8) 1 calc R U P B 2
C32 C 0.6809(3) -0.0138(5) 0.3473(3) 0.082(3) Uani 0.672(8) 1 d D U P B 1
H32A H 0.725962 -0.036890 0.366851 0.123 Uiso 0.672(8) 1 calc R U P B 1
H32B H 0.650760 -0.066049 0.331718 0.123 Uiso 0.672(8) 1 calc R U P B 1
H32C H 0.678357 0.027459 0.316292 0.123 Uiso 0.672(8) 1 calc R U P B 1
C33 C 0.39884(16) 0.6221(2) 0.13838(12) 0.0405(7) Uani 1 1 d D . . . .
H33C H 0.409798 0.575292 0.115564 0.049 Uiso 0.531(6) 1 calc R U P C 2
H33D H 0.438329 0.660520 0.158722 0.049 Uiso 0.531(6) 1 calc R U P C 2
H33A H 0.359870 0.633290 0.102506 0.049 Uiso 0.469(6) 1 calc R U P C 1
H33B H 0.429011 0.580440 0.129905 0.049 Uiso 0.469(6) 1 calc R U P C 1
C35 C 0.4061(2) 0.6138(3) 0.34811(14) 0.0615(11) Uani 1 1 d D . . . .
H35A H 0.401934 0.681795 0.349700 0.074 Uiso 0.736(6) 1 calc R U P D 1
H35B H 0.449658 0.595828 0.377365 0.074 Uiso 0.736(6) 1 calc R U P D 1
H35C H 0.365859 0.591356 0.351648 0.074 Uiso 0.264(6) 1 calc R U P D 2
H35D H 0.444164 0.581771 0.377381 0.074 Uiso 0.264(6) 1 calc R U P D 2
C30A C 0.4904(4) 0.0085(6) 0.4287(3) 0.039(2) Uani 0.367(7) 1 d D U P A 2
H30D H 0.467631 -0.022474 0.449306 0.058 Uiso 0.367(7) 1 calc R U P A 2
H30E H 0.520639 -0.035145 0.422632 0.058 Uiso 0.367(7) 1 calc R U P A 2
H30F H 0.515427 0.061308 0.450988 0.058 Uiso 0.367(7) 1 calc R U P A 2
C32A C 0.6530(5) -0.0545(5) 0.4190(4) 0.053(3) Uani 0.328(8) 1 d D U P B 2
H32D H 0.695785 -0.085054 0.438316 0.080 Uiso 0.328(8) 1 calc R U P B 2
H32E H 0.635494 -0.037706 0.446944 0.080 Uiso 0.328(8) 1 calc R U P B 2
H32F H 0.622404 -0.096749 0.390896 0.080 Uiso 0.328(8) 1 calc R U P B 2
C34A C 0.3418(4) 0.6823(5) 0.1001(3) 0.0549(12) Uani 0.531(6) 1 d D U P C 2
H34A H 0.354227 0.713984 0.072311 0.082 Uiso 0.531(6) 1 calc R U P C 2
H34B H 0.303124 0.643480 0.080191 0.082 Uiso 0.531(6) 1 calc R U P C 2
H34C H 0.331532 0.728340 0.123163 0.082 Uiso 0.531(6) 1 calc R U P C 2
C34 C 0.4326(4) 0.7112(5) 0.1603(3) 0.0549(12) Uani 0.469(6) 1 d D U P C 1
H34D H 0.445804 0.739192 0.131939 0.082 Uiso 0.469(6) 1 calc R U P C 1
H34E H 0.402621 0.753117 0.168023 0.082 Uiso 0.469(6) 1 calc R U P C 1
H34F H 0.471749 0.700277 0.195416 0.082 Uiso 0.469(6) 1 calc R U P C 1
C36 C 0.3552(2) 0.5703(3) 0.36077(18) 0.0446(9) Uani 0.736(6) 1 d D U P D 1
H36A H 0.359472 0.589597 0.398529 0.067 Uiso 0.736(6) 1 calc R U P D 1
H36B H 0.311892 0.588814 0.332362 0.067 Uiso 0.736(6) 1 calc R U P D 1
H36C H 0.359608 0.502860 0.360023 0.067 Uiso 0.736(6) 1 calc R U P D 1
C36A C 0.4123(6) 0.7092(8) 0.3594(5) 0.0446(9) Uani 0.264(6) 1 d D U P D 2
H36D H 0.414431 0.720596 0.397547 0.067 Uiso 0.264(6) 1 calc R U P D 2
H36E H 0.452676 0.732002 0.357166 0.067 Uiso 0.264(6) 1 calc R U P D 2
H36F H 0.374222 0.741606 0.331384 0.067 Uiso 0.264(6) 1 calc R U P D 2
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'
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_
_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
O4 Nb2 O2 86.02(5) . . ?
O6 Nb2 O2 86.81(6) . . ?
O6 Nb2 O4 74.41(6) . . ?
O8 Nb2 O2 85.87(5) . . ?
O8 Nb2 O4 81.35(7) . . ?
O8 Nb2 O6 155.10(7) . . ?
O11 Nb2 O2 176.90(6) . . ?
O11 Nb2 O4 94.75(6) . . ?
O11 Nb2 O6 96.29(6) . . ?
O11 Nb2 O8 91.27(6) . . ?
O12 Nb2 O2 80.55(6) . . ?
O12 Nb2 O4 164.85(6) . . ?
O12 Nb2 O6 97.73(7) . . ?
O12 Nb2 O8 104.48(7) . . ?
O12 Nb2 O11 99.04(7) . . ?
O1 Nb1 O5 86.83(5) . 2_655 ?
O3 Nb1 O1 75.07(6) . . ?
O3 Nb1 O5 83.69(6) . 2_655 ?
O7 Nb1 O1 81.74(7) . . ?
O7 Nb1 O3 155.01(8) . . ?
O7 Nb1 O5 85.87(5) . 2_655 ?
O9 Nb1 O1 94.65(7) . . ?
O9 Nb1 O3 95.39(7) . . ?
O9 Nb1 O5 178.01(7) . 2_655 ?
O9 Nb1 O7 95.65(7) . . ?
O9 Nb1 O10 97.42(7) . . ?
O10 Nb1 O1 165.80(7) . . ?
O10 Nb1 O3 96.31(7) . . ?
O10 Nb1 O5 80.94(6) . 2_655 ?
O10 Nb1 O7 104.40(7) . . ?
C1 O1 Nb1 118.45(13) . . ?
C1 O2 Nb2 136.83(14) . . ?
C2 O3 Nb1 123.98(13) . . ?
C15 O4 Nb2 118.52(13) . . ?
C15 O5 Nb1 136.44(14) . 2_655 ?
C16 O6 Nb2 125.29(12) . . ?
Nb1 O7 Nb1 162.09(13) 2_655 . ?
Nb2 O8 Nb2 163.46(12) . 2_655 ?
C29 O9 Nb1 145.92(19) . . ?
C31 O10 Nb1 159.8(2) . . ?
C33 O11 Nb2 140.49(17) . . ?
C35 O12 Nb2 152.84(18) . . ?
O1 C1 C2 113.85(17) . . ?
O2 C1 O1 125.12(19) . . ?
O2 C1 C2 121.00(18) . . ?
O3 C2 C1 105.29(16) . . ?
O3 C2 C3 106.96(17) . . ?
O3 C2 C9 110.55(17) . . ?
C3 C2 C1 109.94(17) . . ?
C9 C2 C1 111.84(17) . . ?
C9 C2 C3 111.95(17) . . ?
C4 C3 C2 123.4(2) . . ?
C4 C3 C8 119.2(2) . . ?
C8 C3 C2 117.2(2) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 120.5(3) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C2 120.81(19) . . ?
C14 C9 C2 120.2(2) . . ?
C14 C9 C10 119.0(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.4(2) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O4 C15 C16 113.87(18) . . ?
O5 C15 O4 124.51(19) . . ?
O5 C15 C16 121.53(18) . . ?
O6 C16 C15 105.65(16) . . ?
O6 C16 C17 108.65(17) . . ?
O6 C16 C23 109.79(17) . . ?
C17 C16 C15 116.24(17) . . ?
C17 C16 C23 108.87(17) . . ?
C23 C16 C15 107.51(16) . . ?
C18 C17 C16 115.7(2) . . ?
C22 C17 C16 125.4(2) . . ?
C22 C17 C18 118.9(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(2) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(2) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 119.9(2) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C16 120.82(19) . . ?
C24 C23 C28 118.9(2) . . ?
C28 C23 C16 120.2(2) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(2) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
O9 C29 H29A 109.6 . . ?
O9 C29 H29B 109.6 . . ?
O9 C29 H29C 107.0 . . ?
O9 C29 H29D 107.0 . . ?
O9 C29 C30 110.3(4) . . ?
H29A C29 H29B 108.1 . . ?
H29C C29 H29D 106.7 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C30A C29 O9 121.3(4) . . ?
C30A C29 H29C 107.0 . . ?
C30A C29 H29D 107.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O10 C31 H31A 109.1 . . ?
O10 C31 H31B 109.1 . . ?
O10 C31 H31C 111.2 . . ?
O10 C31 H31D 111.2 . . ?
O10 C31 C32 112.7(4) . . ?
O10 C31 C32A 102.7(4) . . ?
H31A C31 H31B 107.8 . . ?
H31C C31 H31D 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C32A C31 H31C 111.2 . . ?
C32A C31 H31D 111.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O11 C33 H33C 110.3 . . ?
O11 C33 H33D 110.3 . . ?
O11 C33 H33A 109.2 . . ?
O11 C33 H33B 109.2 . . ?
O11 C33 C34A 107.2(3) . . ?
O11 C33 C34 112.2(3) . . ?
H33C C33 H33D 108.5 . . ?
H33A C33 H33B 107.9 . . ?
C34A C33 H33C 110.3 . . ?
C34A C33 H33D 110.3 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
O12 C35 H35A 109.2 . . ?
O12 C35 H35B 109.2 . . ?
O12 C35 H35C 108.6 . . ?
O12 C35 H35D 108.6 . . ?
O12 C35 C36 112.2(3) . . ?
H35A C35 H35B 107.9 . . ?
H35C C35 H35D 107.6 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C36A C35 O12 114.8(5) . . ?
C36A C35 H35C 108.6 . . ?
C36A C35 H35D 108.6 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C31 C32A H32D 109.5 . . ?
C31 C32A H32E 109.5 . . ?
C31 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C33 C34A H34A 109.5 . . ?
C33 C34A H34B 109.5 . . ?
C33 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
C33 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36A H36D 109.5 . . ?
C35 C36A H36E 109.5 . . ?
C35 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
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
Nb2 O2 2.2401(15) . ?
Nb2 O4 2.1334(14) . ?
Nb2 O6 1.9442(14) . ?
Nb2 O8 1.9081(4) . ?
Nb2 O11 1.8647(15) . ?
Nb2 O12 1.8502(15) . ?
Nb1 O1 2.1205(15) . ?
Nb1 O3 1.9517(15) . ?
Nb1 O5 2.2460(15) 2_655 ?
Nb1 O7 1.9152(4) . ?
Nb1 O9 1.8572(16) . ?
Nb1 O10 1.8575(16) . ?
O1 C1 1.271(3) . ?
O2 C1 1.244(3) . ?
O3 C2 1.413(2) . ?
O4 C15 1.266(2) . ?
O5 C15 1.250(3) . ?
O6 C16 1.407(2) . ?
O9 C29 1.412(3) . ?
O10 C31 1.391(3) . ?
O11 C33 1.417(3) . ?
O12 C35 1.421(3) . ?
C1 C2 1.552(3) . ?
C2 C3 1.539(3) . ?
C2 C9 1.521(3) . ?
C3 C4 1.389(3) . ?
C3 C8 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(3) . ?
C9 C14 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.549(3) . ?
C16 C17 1.527(3) . ?
C16 C23 1.545(3) . ?
C17 C18 1.392(3) . ?
C17 C22 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 C28 1.395(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30 1.478(6) . ?
C29 C30A 1.383(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.472(7) . ?
C31 C32A 1.611(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34A 1.523(7) . ?
C33 C34 1.483(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36 1.444(6) . ?
C35 C36A 1.405(11) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nb2 O2 C1 O1 -10.1(3) . . . . ?
Nb2 O2 C1 C2 171.90(13) . . . . ?
Nb2 O4 C15 O5 -166.60(16) . . . . ?
Nb2 O4 C15 C16 17.0(2) . . . . ?
Nb2 O6 C16 C15 6.7(2) . . . . ?
Nb2 O6 C16 C17 132.06(15) . . . . ?
Nb2 O6 C16 C23 -108.98(16) . . . . ?
Nb2 O11 C33 C34A -171.3(3) . . . . ?
Nb2 O11 C33 C34 -80.0(5) . . . . ?
Nb2 O12 C35 C36 -72.0(6) . . . . ?
Nb2 O12 C35 C36A 156.3(6) . . . . ?
Nb1 O1 C1 O2 164.87(16) . . . . ?
Nb1 O1 C1 C2 -17.0(2) . . . . ?
Nb1 O3 C2 C1 -15.5(2) . . . . ?
Nb1 O3 C2 C3 101.39(17) . . . . ?
Nb1 O3 C2 C9 -136.50(14) . . . . ?
Nb1 O5 C15 O4 12.1(3) 2_655 . . . ?
Nb1 O5 C15 C16 -171.81(14) 2_655 . . . ?
Nb1 O9 C29 C30 -121.0(4) . . . . ?
Nb1 O9 C29 C30A -22.1(7) . . . . ?
Nb1 O10 C31 C32 -101.1(7) . . . . ?
Nb1 O10 C31 C32A 159.0(6) . . . . ?
O1 Nb1 O9 C29 -116.6(3) . . . . ?
O1 Nb1 O10 C31 -15.6(8) . . . . ?
O1 C1 C2 O3 19.7(2) . . . . ?
O1 C1 C2 C3 -95.2(2) . . . . ?
O1 C1 C2 C9 139.80(18) . . . . ?
O2 Nb2 O12 C35 -7.4(5) . . . . ?
O2 C1 C2 O3 -162.06(18) . . . . ?
O2 C1 C2 C3 83.1(2) . . . . ?
O2 C1 C2 C9 -42.0(3) . . . . ?
O3 Nb1 O9 C29 -41.2(3) . . . . ?
O3 Nb1 O10 C31 -67.3(6) . . . . ?
O3 C2 C3 C4 -115.9(2) . . . . ?
O3 C2 C3 C8 59.7(3) . . . . ?
O3 C2 C9 C10 -159.01(19) . . . . ?
O3 C2 C9 C14 20.5(3) . . . . ?
O4 Nb2 O11 C33 -72.2(3) . . . . ?
O4 Nb2 O12 C35 20.5(6) . . . . ?
O4 C15 C16 O6 -14.7(2) . . . . ?
O4 C15 C16 C17 -135.29(19) . . . . ?
O4 C15 C16 C23 102.5(2) . . . . ?
O5 Nb1 O10 C31 15.2(6) 2_655 . . . ?
O5 C15 C16 O6 168.79(18) . . . . ?
O5 C15 C16 C17 48.2(3) . . . . ?
O5 C15 C16 C23 -74.0(2) . . . . ?
O6 Nb2 O11 C33 -147.0(3) . . . . ?
O6 Nb2 O12 C35 78.0(5) . . . . ?
O6 C16 C17 C18 50.4(3) . . . . ?
O6 C16 C17 C22 -131.6(2) . . . . ?
O6 C16 C23 C24 0.1(3) . . . . ?
O6 C16 C23 C28 -178.0(2) . . . . ?
O7 Nb1 O9 C29 161.2(3) . . . . ?
O7 Nb1 O10 C31 98.5(6) . . . . ?
O8 Nb2 O11 C33 9.2(3) . . . . ?
O8 Nb2 O12 C35 -90.6(5) . . . . ?
O9 Nb1 O10 C31 -163.6(6) . . . . ?
O10 Nb1 O9 C29 55.9(3) . . . . ?
O11 Nb2 O12 C35 175.7(5) . . . . ?
O12 Nb2 O11 C33 114.1(3) . . . . ?
C1 C2 C3 C4 -2.1(3) . . . . ?
C1 C2 C3 C8 173.5(2) . . . . ?
C1 C2 C9 C10 84.0(2) . . . . ?
C1 C2 C9 C14 -96.5(2) . . . . ?
C2 C3 C4 C5 175.2(2) . . . . ?
C2 C3 C8 C7 -175.1(2) . . . . ?
C2 C9 C10 C11 178.3(2) . . . . ?
C2 C9 C14 C13 -178.0(2) . . . . ?
C3 C2 C9 C10 -39.9(3) . . . . ?
C3 C2 C9 C14 139.6(2) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C3 C8 C7 0.7(4) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C5 C6 C7 C8 -0.6(5) . . . . ?
C6 C7 C8 C3 -0.3(4) . . . . ?
C8 C3 C4 C5 -0.3(4) . . . . ?
C9 C2 C3 C4 122.9(2) . . . . ?
C9 C2 C3 C8 -61.5(3) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C9 C14 C13 1.5(3) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C12 C13 C14 C9 -0.3(4) . . . . ?
C14 C9 C10 C11 -1.3(3) . . . . ?
C15 C16 C17 C18 169.3(2) . . . . ?
C15 C16 C17 C22 -12.6(3) . . . . ?
C15 C16 C23 C24 -114.3(2) . . . . ?
C15 C16 C23 C28 67.5(3) . . . . ?
C16 C17 C18 C19 177.8(3) . . . . ?
C16 C17 C22 C21 -177.3(2) . . . . ?
C16 C23 C24 C25 -177.9(2) . . . . ?
C16 C23 C28 C27 178.6(2) . . . . ?
C17 C16 C23 C24 119.0(2) . . . . ?
C17 C16 C23 C28 -59.2(3) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C18 C17 C22 C21 0.7(4) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C17 -0.5(4) . . . . ?
C22 C17 C18 C19 -0.4(4) . . . . ?
C23 C16 C17 C18 -69.1(3) . . . . ?
C23 C16 C17 C22 108.9(2) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C23 C28 C27 0.4(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C27 C28 C23 -0.7(4) . . . . ?
C28 C23 C24 C25 0.3(4) . . . . ?
