#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:09:07 +0300 (Sat, 06 May 2017) $
#$Revision: 196441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/25/7042538.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_7042538
loop_
_publ_author_name
'Bayaguud, Aruuhan'
'Li, JianDa'
'She, Shan'
'Wei, Yongge'
_publ_section_title
;
 A simple synthetic route to polyoxovanadate-based organic-inorganic
 hybrids using EEDQ as an ester coupling agent.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4602
_journal_page_last               4608
_journal_paper_doi               10.1039/c7dt00274b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C34 H62 O25 V6, 2(C16 H36 N)'
_chemical_formula_sum            'C66 H134 N2 O25 V6'
_chemical_formula_weight         1661.38
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-09-10 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.021(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2750(6)
_cell_length_b                   17.3035(7)
_cell_length_c                   27.3203(11)
_cell_measurement_reflns_used    4756
_cell_measurement_temperature    104.3
_cell_measurement_theta_max      29.3110
_cell_measurement_theta_min      3.2554
_cell_volume                     8532.4(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      104.3
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19521
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.262
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       plate
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8381
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0647P)²+80.2263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5737
_reflns_number_total             8381
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00274b2.cif
_cod_data_source_block           exp_shiererchun
_cod_depositor_comments
'Adding full bibliography for 7042538--7042542.cif.'
_cod_database_code               7042538
_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   0.902
_shelx_estimated_absorpt_t_min   0.768
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H20 of O20, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H14 of O14
2. Restrained distances
 C16-C15
 1.53 with sigma of 0.02
 C17-C16
 1.53 with sigma of 0.02
3. Rigid bond restraints
 C20, C0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10, C11, C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17, O20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C20 \\sim C0AA: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C15 \\sim C16: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C17 \\sim O20: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Sof(H17C)=Sof(H17D)=Sof(O20)=Sof(H20)=1-FVAR(1)
 Sof(O14)=Sof(H14)=Sof(H17A)=Sof(H17B)=FVAR(1)
 Sof(H20C)=Sof(H20D)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=1-FVAR(2)
 Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(2)
6.a Rotating group:
 O20(H20)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C30(H30A,H30B), C1(H1A,H1B), C27(H27A,H27B), C22(H22A,H22B),
 C3(H3A,H3B), C24(H24A,H24B), C23(H23A,H23B), C26(H26A,H26B), C20(H20A,H20B),
 C20(H20C,H20D), C18(H18A,H18B), C19(H19A,H19B), C32(H32A,H32B), C6(H6A,H6B),
 C28(H28A,H28B), C31(H31A,H31B), C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B),
 C9(H9A,H9B), C10(H10A,H10B), C14(H14A,H14B), C11(H11A,H11B), C13(H13A,H13B),
 C12(H12A,H12B), C16(H16A,H16B), C17(H17A,H17B), C17(H17C,H17D)
6.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C33(H33A,H33B,
 H33C), C0AA(H0AA,H0AB,H0AC)
6.d Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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
V1 V 0.10147(4) 0.87241(5) 0.21390(3) 0.0283(2) Uani 1 1 d . . . . .
V2 V -0.05660(5) 0.77718(5) 0.20304(3) 0.0312(2) Uani 1 1 d . . . . .
V3 V -0.05675(5) 0.96835(5) 0.20294(3) 0.0299(2) Uani 1 1 d . . . . .
O1 O 0.0000 0.8724(3) 0.2500 0.0232(9) Uani 1 2 d S T P . .
O10 O 0.03574(18) 0.7952(2) 0.17222(12) 0.0295(8) Uani 1 1 d . . . . .
O2 O 0.0000 1.0275(3) 0.2500 0.0344(12) Uani 1 2 d S T P . .
O11 O 0.03618(19) 0.9495(2) 0.17279(11) 0.0295(8) Uani 1 1 d . . . . .
O4 O 0.12805(19) 0.7952(2) 0.25898(14) 0.0389(9) Uani 1 1 d . . . . .
O3 O 0.1284(2) 0.9498(2) 0.25883(12) 0.0381(9) Uani 1 1 d . . . . .
O5 O 0.0000 0.7178(3) 0.2500 0.0405(13) Uani 1 2 d S T P . .
O9 O -0.09142(18) 0.8724(2) 0.16354(12) 0.0324(8) Uani 1 1 d . . . . .
O6 O 0.16527(19) 0.8724(2) 0.18007(13) 0.0392(9) Uani 1 1 d . . . . .
O8 O -0.0936(2) 1.0296(2) 0.16247(13) 0.0431(10) Uani 1 1 d . . . . .
O7 O -0.0932(2) 0.7147(2) 0.16356(16) 0.0474(10) Uani 1 1 d . . . . .
N1 N 0.2035(2) 1.1288(3) 0.18519(17) 0.0396(11) Uani 1 1 d . . . . .
C2 C 0.0299(3) 0.7993(3) 0.11967(19) 0.0356(12) Uani 1 1 d . . . . .
H2A H 0.0039 0.7541 0.1049 0.043 Uiso 1 1 calc R . . . .
H2B H 0.0791 0.7994 0.1106 0.043 Uiso 1 1 calc R . . . .
O12 O 0.0495(3) 0.8856(3) 0.03014(15) 0.0713(15) Uani 1 1 d . . . . .
C30 C 0.1191(3) 1.1266(3) 0.1809(2) 0.0407(13) Uani 1 1 d . . . . .
H30A H 0.0990 1.1017 0.1499 0.049 Uiso 1 1 calc R . . . .
H30B H 0.1062 1.0949 0.2075 0.049 Uiso 1 1 calc R . . . .
C1 C 0.0304(3) 0.9458(3) 0.12024(18) 0.0360(12) Uani 1 1 d . . . . .
H1A H 0.0796 0.9457 0.1112 0.043 Uiso 1 1 calc R . . . .
H1B H 0.0044 0.9911 0.1056 0.043 Uiso 1 1 calc R . . . .
C5 C -0.0158(4) 0.8726(4) 0.0431(2) 0.0504(15) Uani 1 1 d . . . . .
C27 C 0.1999(4) 1.1318(4) 0.0894(2) 0.0561(17) Uani 1 1 d . . . . .
H27A H 0.2103 1.0768 0.0910 0.067 Uiso 1 1 calc R . . . .
H27B H 0.1468 1.1386 0.0807 0.067 Uiso 1 1 calc R . . . .
C22 C 0.2374(4) 1.1749(4) 0.2299(2) 0.0480(15) Uani 1 1 d . . . . .
H22A H 0.2205 1.2279 0.2253 0.058 Uiso 1 1 calc R . . . .
H22B H 0.2907 1.1751 0.2312 0.058 Uiso 1 1 calc R . . . .
C3 C -0.0909(3) 0.8725(4) 0.11092(18) 0.0384(12) Uani 1 1 d . . . . .
H3A H -0.1167 0.9180 0.0963 0.046 Uiso 1 1 calc R . . . .
H3B H -0.1170 0.8272 0.0962 0.046 Uiso 1 1 calc R . . . .
O13 O -0.0696(3) 0.8626(5) 0.01427(18) 0.112(3) Uani 1 1 d . . . . .
C24 C 0.2546(4) 1.2037(4) 0.3193(2) 0.0629(19) Uani 1 1 d . . . . .
H24A H 0.3073 1.2077 0.3183 0.075 Uiso 1 1 calc R . . . .
H24B H 0.2328 1.2543 0.3117 0.075 Uiso 1 1 calc R . . . .
C23 C 0.2205(4) 1.1467(4) 0.2797(2) 0.0587(19) Uani 1 1 d . . . . .
H23A H 0.2413 1.0956 0.2868 0.070 Uiso 1 1 calc R . . . .
H23B H 0.1673 1.1438 0.2791 0.070 Uiso 1 1 calc R . . . .
C26 C 0.2269(3) 1.1690(4) 0.1402(2) 0.0421(14) Uani 1 1 d . . . . .
H26A H 0.2806 1.1711 0.1450 0.051 Uiso 1 1 calc R . . . .
H26B H 0.2090 1.2218 0.1393 0.051 Uiso 1 1 calc R . . . .
C4 C -0.0115(3) 0.8723(3) 0.0996(2) 0.0356(12) Uani 1 1 d . . . . .
C20 C 0.3330(3) 0.9492(4) 0.1886(2) 0.0490(16) Uani 1 1 d . U . . .
H20A H 0.3851 0.9412 0.2010 0.059 Uiso 0.796(12) 1 calc R . . A 1
H20B H 0.3046 0.9176 0.2082 0.059 Uiso 0.796(12) 1 calc R . . A 1
H20C H 0.2951 0.9245 0.1649 0.059 Uiso 0.204(12) 1 calc R . . A 2
H20D H 0.3799 0.9450 0.1764 0.059 Uiso 0.204(12) 1 calc R . . A 2
C18 C 0.2298(3) 1.0460(3) 0.1892(2) 0.0401(13) Uani 1 1 d . . . . .
H18A H 0.2067 1.0183 0.1600 0.048 Uiso 1 1 calc R . . . .
H18B H 0.2127 1.0226 0.2176 0.048 Uiso 1 1 calc R . . . .
C19 C 0.3135(3) 1.0347(4) 0.1945(3) 0.0544(17) Uani 1 1 d . . . . .
H19A H 0.3367 1.0529 0.2268 0.065 Uiso 1 1 calc R . . . .
H19B H 0.3327 1.0651 0.1695 0.065 Uiso 1 1 calc R . . . .
C32 C -0.0003(4) 1.1972(4) 0.1741(3) 0.066(2) Uani 1 1 d . . . . .
H32A H -0.0153 1.1627 0.1987 0.079 Uiso 1 1 calc R . . . .
H32B H -0.0162 1.1746 0.1417 0.079 Uiso 1 1 calc R . . . .
C29 C 0.3178(5) 1.1485(5) 0.0522(3) 0.078(2) Uani 1 1 d . . . . .
H29A H 0.3367 1.1717 0.0248 0.118 Uiso 1 1 calc GR . . . .
H29B H 0.3228 1.0934 0.0507 0.118 Uiso 1 1 calc GR . . . .
H29C H 0.3453 1.1673 0.0828 0.118 Uiso 1 1 calc GR . . . .
C6 C 0.0544(6) 0.8906(5) -0.0232(2) 0.081(3) Uani 1 1 d . . . . .
H6A H 0.0166 0.9251 -0.0399 0.098 Uiso 1 1 calc R . . . .
H6B H 0.0480 0.8400 -0.0386 0.098 Uiso 1 1 calc R . . . .
C21 C 0.3167(4) 0.9250(5) 0.1357(3) 0.053(3) Uani 0.796(12) 1 d . . . A 1
H21A H 0.2649 0.9321 0.1236 0.079 Uiso 0.796(12) 1 calc GR . . A 1
H21B H 0.3293 0.8715 0.1329 0.079 Uiso 0.796(12) 1 calc GR . . A 1
H21C H 0.3454 0.9557 0.1164 0.079 Uiso 0.796(12) 1 calc GR . . A 1
C28 C 0.2386(4) 1.1689(5) 0.0498(2) 0.064(2) Uani 1 1 d . . . . .
H28A H 0.2125 1.1541 0.0175 0.076 Uiso 1 1 calc R . . . .
H28B H 0.2347 1.2246 0.0525 0.076 Uiso 1 1 calc R . . . .
C25 C 0.2434(6) 1.1809(6) 0.3706(3) 0.096(3) Uani 1 1 d . . . . .
H25A H 0.1916 1.1726 0.3712 0.143 Uiso 1 1 calc GR . . . .
H25B H 0.2613 1.2213 0.3935 0.143 Uiso 1 1 calc GR . . . .
H25C H 0.2703 1.1341 0.3800 0.143 Uiso 1 1 calc GR . . . .
C31 C 0.0827(4) 1.2041(4) 0.1828(3) 0.065(2) Uani 1 1 d . . . . .
H31A H 0.0980 1.2376 0.1578 0.078 Uiso 1 1 calc R . . . .
H31B H 0.0988 1.2275 0.2149 0.078 Uiso 1 1 calc R . . . .
C33 C -0.0391(5) 1.2753(5) 0.1769(4) 0.116(4) Uani 1 1 d . . . . .
H33A H -0.0168 1.3129 0.1580 0.173 Uiso 1 1 calc GR . . . .
H33B H -0.0341 1.2916 0.2108 0.173 Uiso 1 1 calc GR . . . .
H33C H -0.0906 1.2701 0.1635 0.173 Uiso 1 1 calc GR . . . .
C7 C 0.1326(6) 0.9226(7) -0.0259(3) 0.102(4) Uani 1 1 d . . . . .
H7A H 0.1360 0.9314 -0.0605 0.123 Uiso 1 1 calc R . . . .
H7B H 0.1368 0.9725 -0.0096 0.123 Uiso 1 1 calc R . . . .
C8 C 0.1965(7) 0.8767(6) -0.0048(3) 0.104(3) Uani 1 1 d . . . . .
H8A H 0.1945 0.8278 -0.0223 0.125 Uiso 1 1 calc R . . . .
H8B H 0.1924 0.8654 0.0295 0.125 Uiso 1 1 calc R . . . .
C15 C 0.6920(9) 0.8863(7) 0.0820(4) 0.139(5) Uani 1 1 d D U . . .
H15A H 0.7028 0.9110 0.0521 0.167 Uiso 1 1 calc R . . . .
H15B H 0.7254 0.8427 0.0890 0.167 Uiso 1 1 calc R . . . .
C9 C 0.2707(6) 0.9130(7) -0.0062(3) 0.103(4) Uani 1 1 d . . . . .
H9A H 0.2752 0.9583 0.0150 0.124 Uiso 1 1 calc R . . . .
H9B H 0.2723 0.9304 -0.0397 0.124 Uiso 1 1 calc R . . . .
C10 C 0.3381(8) 0.8606(7) 0.0101(4) 0.120(4) Uani 1 1 d . U . . .
H10A H 0.3346 0.8400 0.0427 0.144 Uiso 1 1 calc R . . . .
H10B H 0.3357 0.8172 -0.0126 0.144 Uiso 1 1 calc R . . . .
C14 C 0.6177(6) 0.8582(11) 0.0732(4) 0.160(7) Uani 1 1 d . . . . .
H14A H 0.6073 0.8430 0.1056 0.192 Uiso 1 1 calc R . . . .
H14B H 0.6203 0.8105 0.0549 0.192 Uiso 1 1 calc R . . . .
C11 C 0.4092(8) 0.8973(8) 0.0121(5) 0.137(4) Uani 1 1 d . U . . .
H11A H 0.4112 0.9402 0.0351 0.164 Uiso 1 1 calc R . . . .
H11B H 0.4115 0.9190 -0.0204 0.164 Uiso 1 1 calc R . . . .
C13 C 0.5497(8) 0.8954(7) 0.0493(6) 0.140(4) Uani 1 1 d . U . . .
H13A H 0.5625 0.9271 0.0226 0.168 Uiso 1 1 calc R . . . .
H13B H 0.5338 0.9304 0.0733 0.168 Uiso 1 1 calc R . . . .
C12 C 0.4823(9) 0.8464(8) 0.0277(6) 0.161(5) Uani 1 1 d . U . . .
H12A H 0.4729 0.8085 0.0522 0.193 Uiso 1 1 calc R . . . .
H12B H 0.4934 0.8187 -0.0011 0.193 Uiso 1 1 calc R . . . .
O14 O 0.7308(4) 0.8493(4) 0.1801(5) 0.122(5) Uani 0.758(12) 1 d . . . B 1
H14 H 0.7757 0.8551 0.1877 0.184 Uiso 0.758(12) 1 calc GR . . B 1
C16 C 0.7068(7) 0.9424(5) 0.1240(3) 0.100(3) Uani 1 1 d D U . . .
H16A H 0.7569 0.9617 0.1252 0.120 Uiso 1 1 calc R . . . .
H16B H 0.6736 0.9860 0.1162 0.120 Uiso 1 1 calc R . . . .
C17 C 0.6994(6) 0.9160(6) 0.1722(4) 0.102(3) Uani 1 1 d D U . . .
H17A H 0.7223 0.9527 0.1967 0.123 Uiso 0.758(12) 1 calc R . . B 1
H17B H 0.6473 0.9119 0.1751 0.123 Uiso 0.758(12) 1 calc R . . B 1
H17C H 0.7470 0.8937 0.1856 0.123 Uiso 0.242(12) 1 calc R . . B 2
H17D H 0.6944 0.9622 0.1915 0.123 Uiso 0.242(12) 1 calc R . . B 2
O20 O 0.6494(12) 0.8673(12) 0.1837(8) 0.071(8) Uani 0.242(12) 1 d . U . B 2
H20 H 0.6024 0.8562 0.1804 0.085 Uiso 0.242(12) 1 d GR . . B 2
C0AA C 0.3380(15) 0.911(2) 0.2373(11) 0.050(8) Uani 0.204(12) 1 d . U . A 2
H0AA H 0.3696 0.9406 0.2617 0.075 Uiso 0.204(12) 1 calc GR . . A 2
H0AB H 0.3583 0.8601 0.2354 0.075 Uiso 0.204(12) 1 calc GR . . A 2
H0AC H 0.2895 0.9074 0.2464 0.075 Uiso 0.204(12) 1 calc GR . . A 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'
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'
V V 0.3005 0.5294 '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
V2 V1 V3 66.32(3) 2 2
O1 V1 V2 47.60(9) . 2
O1 V1 V3 47.79(9) . 2
O10 V1 V2 81.69(10) . 2
O10 V1 V3 125.30(10) . 2
O10 V1 O1 77.73(13) . .
O11 V1 V2 125.05(10) . 2
O11 V1 V3 81.32(10) . 2
O11 V1 O1 77.63(13) . .
O11 V1 O10 82.85(14) . .
O4 V1 V2 33.99(11) . 2
O4 V1 V3 88.27(12) . 2
O4 V1 O1 81.59(14) . .
O4 V1 O10 88.18(16) . .
O4 V1 O11 158.68(15) . .
O4 V1 O3 93.90(17) . .
O3 V1 V2 88.36(11) . 2
O3 V1 V3 34.06(11) . 2
O3 V1 O1 81.86(15) . .
O3 V1 O10 158.95(16) . .
O3 V1 O11 87.86(16) . .
O6 V1 V2 138.03(15) . 2
O6 V1 V3 137.87(15) . 2
O6 V1 O1 171.01(14) . .
O6 V1 O10 95.57(17) . .
O6 V1 O11 95.74(17) . .
O6 V1 O4 104.38(18) . .
O6 V1 O3 104.15(18) . .
V1 V2 V2 66.04(3) 2 2
O1 V2 V1 47.43(2) . 2
O1 V2 V2 47.36(8) . 2
O10 V2 V1 124.79(10) . 2
O10 V2 V2 81.34(10) . 2
O10 V2 O1 77.56(10) . .
O4 V2 V1 34.26(11) 2 2
O4 V2 V2 88.44(12) 2 2
O4 V2 O1 81.69(11) 2 .
O4 V2 O10 158.61(16) 2 .
O4 V2 O5 94.23(13) 2 .
O4 V2 O9 88.32(16) 2 .
O5 V2 V1 88.27(10) . 2
O5 V2 V2 34.13(13) . 2
O5 V2 O1 81.49(16) . .
O5 V2 O10 87.81(11) . .
O5 V2 O9 158.29(17) . .
O9 V2 V1 81.74(10) . 2
O9 V2 V2 124.67(10) . 2
O9 V2 O1 77.56(13) . .
O9 V2 O10 82.26(14) . .
O7 V2 V1 137.92(15) . 2
O7 V2 V2 136.77(16) . 2
O7 V2 O1 172.50(17) . .
O7 V2 O10 96.40(18) . .
O7 V2 O4 103.85(19) . 2
O7 V2 O5 102.9(2) . .
O7 V2 O9 97.36(19) . .
V1 V3 V3 66.04(3) 2 2
O1 V3 V1 47.26(2) . 2
O1 V3 V3 47.54(8) . 2
O2 V3 V1 88.24(9) . 2
O2 V3 V3 33.95(12) . 2
O2 V3 O1 81.49(15) . .
O2 V3 O11 87.54(10) . .
O2 V3 O9 157.82(16) . .
O11 V3 V1 123.95(10) . 2
O11 V3 V3 80.77(10) . 2
O11 V3 O1 76.87(10) . .
O3 V3 V1 34.17(11) 2 2
O3 V3 V3 88.35(12) 2 2
O3 V3 O1 81.44(11) 2 .
O3 V3 O2 94.25(13) 2 .
O3 V3 O11 157.73(15) 2 .
O3 V3 O9 88.14(16) 2 .
O9 V3 V1 81.40(10) . 2
O9 V3 V3 124.36(10) . 2
O9 V3 O1 77.07(13) . .
O9 V3 O11 82.19(14) . .
O8 V3 V1 138.31(16) . 2
O8 V3 V3 137.84(15) . 2
O8 V3 O1 171.28(15) . .
O8 V3 O2 104.2(2) . .
O8 V3 O11 96.60(17) . .
O8 V3 O3 104.43(19) . 2
O8 V3 O9 96.48(17) . .
V1 O1 V1 180.0(2) . 2
V1 O1 V2 95.06(10) 2 2
V1 O1 V2 84.97(9) . 2
V1 O1 V2 95.06(10) . .
V1 O1 V2 84.97(9) 2 .
V1 O1 V3 95.02(10) . .
V1 O1 V3 84.94(9) 2 .
V1 O1 V3 84.94(9) . 2
V1 O1 V3 95.02(10) 2 2
V2 O1 V2 85.28(17) 2 .
V2 O1 V3 179.82(16) 2 .
V2 O1 V3 179.82(16) . 2
V2 O1 V3 94.90(3) 2 2
V2 O1 V3 94.90(3) . .
V3 O1 V3 84.92(17) 2 .
V1 O10 V2 109.13(16) . .
C2 O10 V1 118.6(3) . .
C2 O10 V2 119.4(3) . .
V3 O2 V3 112.1(2) 2 .
V1 O11 V3 109.98(15) . .
C1 O11 V1 118.5(3) . .
C1 O11 V3 118.8(3) . .
V2 O4 V1 111.76(18) 2 .
V3 O3 V1 111.76(18) 2 .
V2 O5 V2 111.7(3) . 2
V2 O9 V3 109.82(15) . .
C3 O9 V2 119.0(3) . .
C3 O9 V3 118.6(3) . .
C30 N1 C26 110.8(4) . .
C22 N1 C30 110.9(5) . .
C22 N1 C26 106.2(4) . .
C22 N1 C18 110.9(4) . .
C18 N1 C30 106.8(4) . .
C18 N1 C26 111.3(4) . .
O10 C2 H2A 109.5 . .
O10 C2 H2B 109.5 . .
O10 C2 C4 110.9(4) . .
H2A C2 H2B 108.0 . .
C4 C2 H2A 109.5 . .
C4 C2 H2B 109.5 . .
C5 O12 C6 118.3(6) . .
N1 C30 H30A 108.5 . .
N1 C30 H30B 108.5 . .
H30A C30 H30B 107.5 . .
C31 C30 N1 115.0(5) . .
C31 C30 H30A 108.5 . .
C31 C30 H30B 108.5 . .
O11 C1 H1A 109.4 . .
O11 C1 H1B 109.4 . .
O11 C1 C4 111.1(4) . .
H1A C1 H1B 108.0 . .
C4 C1 H1A 109.4 . .
C4 C1 H1B 109.4 . .
O12 C5 C4 111.5(5) . .
O13 C5 O12 123.0(6) . .
O13 C5 C4 125.5(7) . .
H27A C27 H27B 108.1 . .
C26 C27 H27A 109.6 . .
C26 C27 H27B 109.6 . .
C28 C27 H27A 109.6 . .
C28 C27 H27B 109.6 . .
C28 C27 C26 110.2(5) . .
N1 C22 H22A 108.3 . .
N1 C22 H22B 108.3 . .
N1 C22 C23 116.1(5) . .
H22A C22 H22B 107.4 . .
C23 C22 H22A 108.3 . .
C23 C22 H22B 108.3 . .
O9 C3 H3A 109.5 . .
O9 C3 H3B 109.5 . .
O9 C3 C4 110.9(4) . .
H3A C3 H3B 108.0 . .
C4 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
H24A C24 H24B 107.8 . .
C23 C24 H24A 109.0 . .
C23 C24 H24B 109.0 . .
C25 C24 H24A 109.0 . .
C25 C24 H24B 109.0 . .
C25 C24 C23 113.1(6) . .
C22 C23 C24 108.1(5) . .
C22 C23 H23A 110.1 . .
C22 C23 H23B 110.1 . .
C24 C23 H23A 110.1 . .
C24 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
N1 C26 C27 116.4(5) . .
N1 C26 H26A 108.2 . .
N1 C26 H26B 108.2 . .
C27 C26 H26A 108.2 . .
C27 C26 H26B 108.2 . .
H26A C26 H26B 107.3 . .
C2 C4 C1 111.0(4) . .
C2 C4 C5 108.0(4) . .
C2 C4 C3 111.2(5) . .
C5 C4 C1 108.0(5) . .
C3 C4 C1 110.8(4) . .
C3 C4 C5 107.7(4) . .
H20A C20 H20B 108.0 . .
H20C C20 H20D 108.3 . .
C19 C20 H20A 109.4 . .
C19 C20 H20B 109.4 . .
C19 C20 H20C 109.9 . .
C19 C20 H20D 109.9 . .
C21 C20 H20A 109.4 . .
C21 C20 H20B 109.4 . .
C21 C20 C19 111.0(6) . .
C0AA C20 H20C 109.9 . .
C0AA C20 H20D 109.9 . .
C0AA C20 C19 108.7(14) . .
N1 C18 H18A 108.4 . .
N1 C18 H18B 108.4 . .
N1 C18 C19 115.6(5) . .
H18A C18 H18B 107.4 . .
C19 C18 H18A 108.4 . .
C19 C18 H18B 108.4 . .
C20 C19 H19A 109.4 . .
C20 C19 H19B 109.4 . .
C18 C19 C20 111.0(5) . .
C18 C19 H19A 109.4 . .
C18 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
H32A C32 H32B 107.8 . .
C31 C32 H32A 109.1 . .
C31 C32 H32B 109.1 . .
C31 C32 C33 112.7(7) . .
C33 C32 H32A 109.1 . .
C33 C32 H32B 109.1 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
O12 C6 H6A 110.6 . .
O12 C6 H6B 110.6 . .
O12 C6 C7 105.5(6) . .
H6A C6 H6B 108.8 . .
C7 C6 H6A 110.6 . .
C7 C6 H6B 110.6 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C27 C28 H28A 108.5 . .
C27 C28 H28B 108.5 . .
C29 C28 C27 115.3(6) . .
C29 C28 H28A 108.5 . .
C29 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C30 C31 C32 111.5(6) . .
C30 C31 H31A 109.3 . .
C30 C31 H31B 109.3 . .
C32 C31 H31A 109.3 . .
C32 C31 H31B 109.3 . .
H31A C31 H31B 108.0 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C6 C7 H7A 107.7 . .
C6 C7 H7B 107.7 . .
H7A C7 H7B 107.1 . .
C8 C7 C6 118.4(9) . .
C8 C7 H7A 107.7 . .
C8 C7 H7B 107.7 . .
C7 C8 H8A 108.4 . .
C7 C8 H8B 108.4 . .
C7 C8 C9 115.6(10) . .
H8A C8 H8B 107.4 . .
C9 C8 H8A 108.4 . .
C9 C8 H8B 108.4 . .
H15A C15 H15B 107.7 . .
C14 C15 H15A 108.8 . .
C14 C15 H15B 108.8 . .
C14 C15 C16 113.8(12) . .
C16 C15 H15A 108.8 . .
C16 C15 H15B 108.8 . .
C8 C9 H9A 108.4 . .
C8 C9 H9B 108.4 . .
C8 C9 C10 115.6(10) . .
H9A C9 H9B 107.4 . .
C10 C9 H9A 108.4 . .
C10 C9 H9B 108.4 . .
C9 C10 H10A 108.4 . .
C9 C10 H10B 108.4 . .
H10A C10 H10B 107.5 . .
C11 C10 C9 115.3(10) . .
C11 C10 H10A 108.4 . .
C11 C10 H10B 108.4 . .
C15 C14 H14A 104.7 . .
C15 C14 H14B 104.7 . .
C15 C14 C13 130.3(15) . .
H14A C14 H14B 105.7 . .
C13 C14 H14A 104.7 . .
C13 C14 H14B 104.7 . .
C10 C11 H11A 107.7 . .
C10 C11 H11B 107.7 . .
C10 C11 C12 118.5(12) . .
H11A C11 H11B 107.1 . .
C12 C11 H11A 107.7 . .
C12 C11 H11B 107.7 . .
C14 C13 H13A 107.3 . .
C14 C13 H13B 107.3 . .
C14 C13 C12 120.2(12) . .
H13A C13 H13B 106.9 . .
C12 C13 H13A 107.3 . .
C12 C13 H13B 107.3 . .
C11 C12 H12A 109.1 . .
C11 C12 H12B 109.1 . .
C13 C12 C11 112.6(12) . .
C13 C12 H12A 109.1 . .
C13 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
C17 O14 H14 109.5 . .
C15 C16 H16A 107.8 . .
C15 C16 H16B 107.8 . .
H16A C16 H16B 107.1 . .
C17 C16 C15 118.0(9) . .
C17 C16 H16A 107.8 . .
C17 C16 H16B 107.8 . .
O14 C17 C16 109.8(11) . .
O14 C17 H17A 109.7 . .
O14 C17 H17B 109.7 . .
C16 C17 H17A 109.7 . .
C16 C17 H17B 109.7 . .
C16 C17 H17C 105.6 . .
C16 C17 H17D 105.6 . .
H17A C17 H17B 108.2 . .
H17C C17 H17D 106.1 . .
O20 C17 C16 126.7(13) . .
O20 C17 H17C 105.6 . .
O20 C17 H17D 105.6 . .
C17 O20 H20 145.8 . .
C20 C0AA H0AA 109.5 . .
C20 C0AA H0AB 109.5 . .
C20 C0AA H0AC 109.5 . .
H0AA C0AA H0AB 109.5 . .
H0AA C0AA H0AC 109.5 . .
H0AB C0AA H0AC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 V2 3.0200(12) 2
V1 V3 3.0278(12) 2
V1 O1 2.2326(8) .
V1 O10 2.024(3) .
V1 O11 2.011(3) .
V1 O4 1.830(4) .
V1 O3 1.831(4) .
V1 O6 1.598(4) .
V2 V1 3.0201(12) 2
V2 V2 3.0331(17) 2
V2 O1 2.239(4) .
V2 O10 2.025(3) .
V2 O4 1.818(4) 2
V2 O5 1.832(3) .
V2 O9 2.017(4) .
V2 O7 1.598(4) .
V3 V1 3.0279(12) 2
V3 V3 3.0400(17) 2
V3 O1 2.252(4) .
V3 O2 1.832(3) .
V3 O11 2.027(4) .
V3 O3 1.826(4) 2
V3 O9 2.026(4) .
V3 O8 1.602(4) .
O1 V1 2.2327(8) 2
O1 V2 2.239(4) 2
O1 V3 2.252(4) 2
O10 C2 1.425(6) .
O2 V3 1.832(3) 2
O11 C1 1.425(6) .
O4 V2 1.818(4) 2
O3 V3 1.826(4) 2
O5 V2 1.832(3) 2
O9 C3 1.439(6) .
N1 C30 1.527(7) .
N1 C22 1.508(7) .
N1 C26 1.531(7) .
N1 C18 1.510(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C4 1.530(7) .
O12 C5 1.316(8) .
O12 C6 1.476(7) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 C31 1.502(8) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C4 1.545(7) .
C5 O13 1.173(8) .
C5 C4 1.532(8) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C26 1.539(8) .
C27 C28 1.524(9) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 C23 1.521(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.530(7) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 C23 1.522(9) .
C24 C25 1.502(9) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C20 H20D 0.9700 .
C20 C19 1.536(9) .
C20 C21 1.490(10) .
C20 C0AA 1.47(3) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 C19 1.525(8) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 C31 1.504(10) .
C32 C33 1.532(10) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C29 C28 1.480(10) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.546(13) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.454(13) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.501(14) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C14 1.427(16) .
C15 C16 1.494(11) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.539(16) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.440(16) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C13 1.459(15) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.600(18) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C12 1.536(18) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
O14 H14 0.8200 .
O14 C17 1.291(12) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.420(10) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C17 H17D 0.9700 .
C17 O20 1.32(2) .
O20 H20 0.8703 .
C0AA H0AA 0.9600 .
C0AA H0AB 0.9600 .
C0AA H0AC 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
V1 V2 O5 V2 -47.17(2) 2 2
V1 V3 O2 V3 47.01(2) 2 2
V1 O10 C2 C4 -68.8(5) . .
V1 O11 C1 C4 68.8(5) . .
V2 V1 O3 V3 -47.54(18) 2 2
V2 O10 C2 C4 68.6(5) . .
V2 O9 C3 C4 -68.7(5) . .
V3 V1 O4 V2 47.63(19) 2 2
V3 O11 C1 C4 -69.1(5) . .
V3 O9 C3 C4 69.4(5) . .
O1 V1 O4 V2 0.08(19) . 2
O1 V1 O3 V3 -0.18(19) . 2
O1 V2 O5 V2 -0.002(0) . 2
O1 V3 O2 V3 0.000(0) . 2
O10 V1 O4 V2 -77.8(2) . 2
O10 V1 O3 V3 14.0(6) . 2
O10 V2 O5 V2 77.75(10) . 2
O10 C2 C4 C1 61.9(6) . .
O10 C2 C4 C5 -179.9(5) . .
O10 C2 C4 C3 -61.9(5) . .
O11 V1 O4 V2 -12.9(6) . 2
O11 V1 O3 V3 77.6(2) . 2
O11 V3 O2 V3 -77.09(10) . 2
O11 C1 C4 C2 -62.0(6) . .
O11 C1 C4 C5 179.8(4) . .
O11 C1 C4 C3 62.0(6) . .
O4 V1 O3 V3 -81.1(2) . 2
O4 V2 O5 V2 -80.93(12) 2 2
O3 V1 O4 V2 81.2(2) . 2
O3 V3 O2 V3 80.67(12) 2 2
O9 V2 O5 V2 15.2(3) . 2
O9 V3 O2 V3 -14.9(3) . 2
O9 C3 C4 C2 62.0(6) . .
O9 C3 C4 C1 -62.0(6) . .
O9 C3 C4 C5 -179.9(5) . .
O6 V1 O4 V2 -173.1(2) . 2
O6 V1 O3 V3 173.0(2) . 2
O8 V3 O2 V3 -173.27(16) . 2
O7 V2 O5 V2 173.81(16) . 2
N1 C30 C31 C32 175.3(5) . .
N1 C22 C23 C24 -175.9(6) . .
N1 C18 C19 C20 -169.5(5) . .
O12 C5 C4 C2 -70.6(7) . .
O12 C5 C4 C1 49.5(7) . .
O12 C5 C4 C3 169.2(5) . .
O12 C6 C7 C8 63.1(10) . .
C30 N1 C22 C23 58.4(7) . .
C30 N1 C26 C27 -60.3(7) . .
C30 N1 C18 C19 -179.3(5) . .
C5 O12 C6 C7 168.6(7) . .
C22 N1 C30 C31 51.9(7) . .
C22 N1 C26 C27 179.1(5) . .
C22 N1 C18 C19 -58.4(6) . .
O13 C5 C4 C2 109.4(8) . .
O13 C5 C4 C1 -130.5(8) . .
O13 C5 C4 C3 -10.8(10) . .
C26 N1 C30 C31 -65.9(7) . .
C26 N1 C22 C23 178.9(6) . .
C26 N1 C18 C19 59.6(6) . .
C26 C27 C28 C29 72.1(9) . .
C18 N1 C30 C31 172.8(5) . .
C18 N1 C22 C23 -60.1(7) . .
C18 N1 C26 C27 58.3(6) . .
C6 O12 C5 O13 2.3(12) . .
C6 O12 C5 C4 -177.8(6) . .
C6 C7 C8 C9 -176.8(8) . .
C21 C20 C19 C18 74.8(7) . .
C28 C27 C26 N1 -169.7(6) . .
C25 C24 C23 C22 -178.4(8) . .
C33 C32 C31 C30 178.8(7) . .
C7 C8 C9 C10 -172.6(8) . .
C8 C9 C10 C11 -175.7(9) . .
C15 C14 C13 C12 158.4(15) . .
C15 C16 C17 O14 44.8(15) . .
C15 C16 C17 O20 -37(2) . .
C9 C10 C11 C12 -178.9(10) . .
C10 C11 C12 C13 -155.8(12) . .
C14 C15 C16 C17 62.9(17) . .
C14 C13 C12 C11 169.7(11) . .
C16 C15 C14 C13 76.2(18) . .
C0AA C20 C19 C18 -86.6(13) . .
