#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:50:16 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551222.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_1551222
loop_
_publ_author_name
'Ding, Qing-Rong'
'Xu, Gui-Lan'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Ligand-directed assembly engineering of trapezoidal {Ti₅}
 building blocks stabilized by dimethylglyoxime.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9916
_journal_page_last               9919
_journal_paper_doi               10.1039/c9dt02032b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C96 H198 N4 O46 Ti12'
_chemical_formula_sum            'C96 H198 N4 O46 Ti12'
_chemical_formula_weight         2718.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-05-29 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.516(4)
_cell_angle_beta                 111.982(4)
_cell_angle_gamma                100.404(4)
_cell_formula_units_Z            1
_cell_length_a                   14.7714(7)
_cell_length_b                   15.1120(7)
_cell_length_c                   16.8580(7)
_cell_measurement_reflns_used    5232
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8420
_cell_measurement_theta_min      3.6500
_cell_volume                     3397.7(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.1360
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24431
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.442
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.488
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11911
_refine_ls_number_restraints     410
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.1115
_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)+(0.1910P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3081
_refine_ls_wR_factor_ref         0.3594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6247
_reflns_number_total             11911
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02032b2.cif
_cod_data_source_block           a_CCDC4
_cod_depositor_comments
'Adding full bibliography for 1551215--1551222.cif.'
_cod_database_code               1551222
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.599
_oxdiff_exptl_absorpt_empirical_full_max 1.606
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ti3 Ti 0.21403(11) 0.81902(8) 0.72066(9) 0.0385(4) Uani 1 1 d . .
Ti5 Ti 0.19642(10) 0.87178(8) 0.50454(9) 0.0389(4) Uani 1 1 d . .
Ti4 Ti 0.35859(10) 0.78687(9) 0.63380(9) 0.0413(4) Uani 1 1 d . U
Ti6 Ti 0.33266(11) 0.56562(9) 0.63122(10) 0.0448(4) Uani 1 1 d . .
Ti2 Ti 0.31857(12) 0.66902(9) 0.80460(9) 0.0456(4) Uani 1 1 d . U
Ti1 Ti 0.14276(12) 0.67743(10) 0.86274(9) 0.0491(4) Uani 1 1 d . .
O10 O 0.1232(4) 0.7250(3) 0.4851(3) 0.0412(11) Uani 1 1 d . U
O8 O 0.1226(4) 0.7035(3) 0.6492(3) 0.0398(11) Uani 1 1 d . U
O9 O 0.2426(4) 0.6637(3) 0.5700(3) 0.0392(10) Uani 1 1 d . U
O11 O 0.3381(4) 0.7591(3) 0.7336(3) 0.0414(12) Uani 1 1 d . .
O6 O 0.2362(4) 0.7458(3) 0.8175(3) 0.0393(12) Uani 1 1 d . .
O12 O 0.2595(4) 0.8498(3) 0.6271(3) 0.0359(12) Uani 1 1 d . .
O13 O 0.3166(4) 0.8175(3) 0.5123(4) 0.0457(11) Uani 1 1 d . U
O7 O 0.0607(4) 0.6081(3) 0.7221(3) 0.0482(14) Uani 1 1 d . U
O5 O 0.0960(4) 0.8962(3) 0.5466(3) 0.0439(13) Uani 1 1 d . .
O17 O 0.4199(4) 0.6769(3) 0.6217(4) 0.0537(13) Uani 1 1 d . U
O22 O 0.2677(4) 0.9247(3) 0.7889(4) 0.0553(15) Uani 1 1 d . .
O15 O 0.1201(4) 0.8600(3) 0.3908(4) 0.0502(14) Uani 1 1 d . .
O21 O 0.2925(4) 0.5741(3) 0.7192(4) 0.0518(15) Uani 1 1 d . .
O3 O 0.2358(5) 0.5969(3) 0.8592(3) 0.0530(15) Uani 1 1 d . .
O4 O 0.0727(4) 0.7753(4) 0.8232(4) 0.0532(15) Uani 1 1 d . .
O16 O 0.4746(4) 0.8660(4) 0.6782(4) 0.0615(14) Uani 1 1 d . U
O18 O 0.2512(4) 0.4849(4) 0.5369(4) 0.0570(16) Uani 1 1 d . U
O14 O 0.2600(4) 0.9863(3) 0.5157(4) 0.0533(15) Uani 1 1 d . .
N1 N 0.0931(5) 0.8732(4) 0.6215(4) 0.0419(15) Uani 1 1 d . .
N2 N 0.0792(5) 0.8144(4) 0.7549(4) 0.0428(16) Uani 1 1 d . .
O2 O 0.2096(5) 0.7256(4) 0.9749(4) 0.0659(17) Uani 1 1 d . U
O1 O 0.0398(5) 0.6044(5) 0.8738(4) 0.0716(18) Uani 1 1 d . U
C15 C 0.0373(7) 0.5571(6) 0.5771(6) 0.0551(7) Uani 1 1 d . U
O20 O 0.4247(5) 0.5013(4) 0.6739(5) 0.0724(16) Uani 1 1 d . U
C18 C 0.0300(6) 0.5196(6) 0.4332(6) 0.0555(7) Uani 1 1 d . U
H18 H 0.0491 0.5337 0.3880 0.067 Uiso 1 1 calc R U
O19 O 0.4385(6) 0.6788(5) 0.8862(4) 0.0807(19) Uani 1 1 d . U
C17 C 0.0720(7) 0.5787(6) 0.5110(6) 0.0551(7) Uani 1 1 d . U
C16 C 0.1512(7) 0.6615(6) 0.5243(6) 0.0555(7) Uani 1 1 d . U
C14 C 0.0762(7) 0.6267(6) 0.6574(6) 0.0551(7) Uani 1 1 d . U
C11 C 0.0161(7) 0.8849(5) 0.6360(6) 0.0522(11) Uani 1 1 d . U
C10 C 0.0103(7) 0.8519(5) 0.7150(6) 0.0522(11) Uani 1 1 d . U
C12 C -0.0651(7) 0.9237(5) 0.5739(6) 0.0528(11) Uani 1 1 d . U
H12A H -0.1155 0.9268 0.5964 0.079 Uiso 1 1 calc R U
H12B H -0.0370 0.9836 0.5668 0.079 Uiso 1 1 calc R U
H12C H -0.0946 0.8854 0.5191 0.079 Uiso 1 1 calc R U
C31 C 0.3539(8) 0.7964(6) 0.4475(7) 0.0688(7) Uani 1 1 d . U
H31 H 0.4206 0.7843 0.4767 0.083 Uiso 1 1 calc R U
C37 C 0.0366(10) 0.8073(9) 0.3215(7) 0.097(2) Uani 1 1 d . U
H37 H 0.0416 0.7438 0.3257 0.116 Uiso 1 1 calc R U
C7 C 0.2440(10) 0.5094(7) 0.8828(8) 0.093(2) Uani 1 1 d . U
H7 H 0.3107 0.5026 0.8881 0.111 Uiso 1 1 calc R U
C13 C -0.0776(6) 0.8564(5) 0.7386(6) 0.0528(11) Uani 1 1 d . U
H13A H -0.1210 0.8884 0.6989 0.079 Uiso 1 1 calc R U
H13B H -0.1138 0.7959 0.7356 0.079 Uiso 1 1 calc R U
H13C H -0.0542 0.8877 0.7962 0.079 Uiso 1 1 calc R U
C43 C 0.2448(7) 0.3918(6) 0.5120(7) 0.0644(10) Uani 1 1 d . U
H43 H 0.3111 0.3775 0.5358 0.077 Uiso 1 1 calc R U
C34 C 0.3412(9) 1.0562(8) 0.5726(9) 0.097(2) Uani 1 1 d . U
H34 H 0.4003 1.0304 0.5981 0.116 Uiso 1 1 calc R U
C32 C 0.2876(7) 0.7123(6) 0.3876(7) 0.0643(8) Uani 1 1 d . U
H32A H 0.3131 0.6988 0.3447 0.096 Uiso 1 1 calc R U
H32B H 0.2862 0.6623 0.4200 0.096 Uiso 1 1 calc R U
H32C H 0.2211 0.7219 0.3599 0.096 Uiso 1 1 calc R U
C25 C 0.5203(8) 0.6882(7) 0.6206(7) 0.0713(8) Uani 1 1 d . U
H25 H 0.5375 0.7484 0.6047 0.086 Uiso 1 1 calc R U
C33 C 0.3636(7) 0.8755(6) 0.4006(7) 0.0671(8) Uani 1 1 d . U
H33A H 0.3885 0.8608 0.3576 0.101 Uiso 1 1 calc R U
H33B H 0.2992 0.8899 0.3732 0.101 Uiso 1 1 calc R U
H33C H 0.4092 0.9269 0.4408 0.101 Uiso 1 1 calc R U
C27 C 0.5967(8) 0.6852(7) 0.7096(7) 0.0799(8) Uani 1 1 d . U
H27A H 0.6618 0.6927 0.7078 0.120 Uiso 1 1 calc R U
H27B H 0.5970 0.7334 0.7496 0.120 Uiso 1 1 calc R U
H27C H 0.5799 0.6278 0.7278 0.120 Uiso 1 1 calc R U
C36 C 0.3104(9) 1.0903(8) 0.6454(8) 0.098(2) Uani 1 1 d . U
H36A H 0.3636 1.1377 0.6851 0.146 Uiso 1 1 calc R U
H36B H 0.2510 1.1136 0.6206 0.146 Uiso 1 1 calc R U
H36C H 0.2975 1.0409 0.6756 0.146 Uiso 1 1 calc R U
C38 C -0.0563(9) 0.8159(9) 0.3333(7) 0.097(2) Uani 1 1 d . U
H38A H -0.1133 0.7799 0.2859 0.146 Uiso 1 1 calc R U
H38B H -0.0544 0.7951 0.3864 0.146 Uiso 1 1 calc R U
H38C H -0.0612 0.8785 0.3352 0.146 Uiso 1 1 calc R U
C26 C 0.5153(8) 0.6175(7) 0.5499(7) 0.0759(9) Uani 1 1 d . U
H26A H 0.5803 0.6236 0.5481 0.114 Uiso 1 1 calc R U
H26B H 0.4942 0.5578 0.5620 0.114 Uiso 1 1 calc R U
H26C H 0.4684 0.6265 0.4952 0.114 Uiso 1 1 calc R U
C35 C 0.3655(9) 1.1325(7) 0.5244(9) 0.097(2) Uani 1 1 d . U
H35A H 0.4203 1.1787 0.5640 0.146 Uiso 1 1 calc R U
H35B H 0.3836 1.1090 0.4796 0.146 Uiso 1 1 calc R U
H35C H 0.3079 1.1581 0.4993 0.146 Uiso 1 1 calc R U
C8 C 0.1717(10) 0.4375(7) 0.8131(8) 0.093(2) Uani 1 1 d . U
H8A H 0.1788 0.3790 0.8307 0.140 Uiso 1 1 calc R U
H8B H 0.1049 0.4444 0.8019 0.140 Uiso 1 1 calc R U
H8C H 0.1847 0.4422 0.7616 0.140 Uiso 1 1 calc R U
C9 C 0.2410(10) 0.5014(7) 0.9683(8) 0.093(2) Uani 1 1 d . U
H9A H 0.2467 0.4414 0.9819 0.140 Uiso 1 1 calc R U
H9B H 0.2956 0.5453 1.0111 0.140 Uiso 1 1 calc R U
H9C H 0.1788 0.5124 0.9678 0.140 Uiso 1 1 calc R U
C44 C 0.2043(7) 0.3789(6) 0.4144(6) 0.0631(9) Uani 1 1 d . U
H44A H 0.1981 0.3167 0.3933 0.095 Uiso 1 1 calc R U
H44B H 0.1398 0.3940 0.3921 0.095 Uiso 1 1 calc R U
H44C H 0.2492 0.4178 0.3959 0.095 Uiso 1 1 calc R U
C40 C 0.2789(14) 0.9772(10) 0.8601(8) 0.153(4) Uani 1 1 d D U
H40 H 0.2251 0.9383 0.8708 0.183 Uiso 1 1 calc R U
C30 C 0.6508(8) 0.9364(7) 0.7483(7) 0.0854(10) Uani 1 1 d . U
H30A H 0.6512 0.8969 0.7016 0.128 Uiso 1 1 calc R U
H30B H 0.6786 0.9981 0.7453 0.128 Uiso 1 1 calc R U
H30C H 0.6902 0.9194 0.8024 0.128 Uiso 1 1 calc R U
C22 C 0.4800(8) 0.4572(7) 0.7437(8) 0.0858(10) Uani 1 1 d D U
H22 H 0.5264 0.5007 0.7943 0.103 Uiso 1 1 calc R U
C1 C -0.0644(13) 0.5704(12) 0.8312(13) 0.144(3) Uani 1 1 d . U
H1 H -0.0808 0.5894 0.7739 0.173 Uiso 1 1 calc R U
C4 C 0.1924(16) 0.7313(13) 1.0477(10) 0.161(4) Uani 1 1 d D U
H4 H 0.1416 0.6777 1.0437 0.193 Uiso 1 1 calc R U
C28 C 0.5489(9) 0.9287(8) 0.7415(8) 0.0870(11) Uani 1 1 d . U
C39 C 0.0419(9) 0.8261(9) 0.2401(7) 0.097(2) Uani 1 1 d . U
H39A H -0.0156 0.7896 0.1934 0.146 Uiso 1 1 calc R U
H39B H 0.0432 0.8892 0.2353 0.146 Uiso 1 1 calc R U
H39C H 0.1016 0.8119 0.2375 0.146 Uiso 1 1 calc R U
C45 C 0.1726(7) 0.3324(6) 0.5441(7) 0.0655(10) Uani 1 1 d . U
H45A H 0.1682 0.2694 0.5273 0.098 Uiso 1 1 calc R U
H45B H 0.1972 0.3451 0.6059 0.098 Uiso 1 1 calc R U
H45C H 0.1075 0.3459 0.5190 0.098 Uiso 1 1 calc R U
C41 C 0.2314(14) 1.0554(9) 0.8445(9) 0.153(4) Uani 1 1 d D U
H41A H 0.2430 1.0892 0.8989 0.229 Uiso 1 1 calc R U
H41B H 0.2594 1.0938 0.8124 0.229 Uiso 1 1 calc R U
H41C H 0.1607 1.0343 0.8122 0.229 Uiso 1 1 calc R U
C6 C 0.2696(14) 0.7402(13) 1.1241(10) 0.161(4) Uani 1 1 d . U
H6A H 0.2459 0.7434 1.1698 0.241 Uiso 1 1 calc R U
H6B H 0.2999 0.6888 1.1262 0.241 Uiso 1 1 calc R U
H6C H 0.3182 0.7948 1.1310 0.241 Uiso 1 1 calc R U
C29 C 0.5198(8) 0.9747(8) 0.7965(8) 0.0875(11) Uani 1 1 d . U
H29A H 0.5768 1.0170 0.8385 0.131 Uiso 1 1 calc R U
H29B H 0.4710 1.0072 0.7644 0.131 Uiso 1 1 calc R U
H29C H 0.4910 0.9325 0.8255 0.131 Uiso 1 1 calc R U
C24 C 0.5331(9) 0.3976(7) 0.7092(8) 0.0889(11) Uani 1 1 d . U
H24A H 0.5708 0.3672 0.7545 0.133 Uiso 1 1 calc R U
H24B H 0.4846 0.3534 0.6624 0.133 Uiso 1 1 calc R U
H24C H 0.5775 0.4346 0.6888 0.133 Uiso 1 1 calc R U
C42 C 0.3598(13) 0.9692(10) 0.9412(8) 0.153(4) Uani 1 1 d D U
H42A H 0.3604 1.0099 0.9875 0.230 Uiso 1 1 calc R U
H42B H 0.3490 0.9079 0.9536 0.230 Uiso 1 1 calc R U
H42C H 0.4228 0.9845 0.9355 0.230 Uiso 1 1 calc R U
C5 C 0.1503(14) 0.8120(12) 1.0492(9) 0.161(4) Uani 1 1 d D U
H5A H 0.0945 0.8087 0.9955 0.241 Uiso 1 1 calc R U
H5B H 0.1283 0.8144 1.0960 0.241 Uiso 1 1 calc R U
H5C H 0.2006 0.8657 1.0571 0.241 Uiso 1 1 calc R U
C19 C 0.5100(12) 0.7181(13) 0.9610(12) 0.159(3) Uani 1 1 d D U
H19 H 0.5300 0.7778 0.9455 0.191 Uiso 1 1 calc R U
C23 C 0.4111(8) 0.3886(7) 0.7650(8) 0.0888(11) Uani 1 1 d D U
H23A H 0.4489 0.3598 0.8116 0.133 Uiso 1 1 calc R U
H23B H 0.3672 0.4177 0.7820 0.133 Uiso 1 1 calc R U
H23C H 0.3722 0.3438 0.7152 0.133 Uiso 1 1 calc R U
C3 C -0.0952(12) 0.4790(12) 0.8148(12) 0.144(3) Uani 1 1 d . U
H3A H -0.1668 0.4628 0.7858 0.217 Uiso 1 1 calc R U
H3B H -0.0657 0.4551 0.7786 0.217 Uiso 1 1 calc R U
H3C H -0.0751 0.4541 0.8681 0.217 Uiso 1 1 calc R U
C2 C -0.1196(12) 0.6201(11) 0.8708(11) 0.144(3) Uani 1 1 d . U
H2A H -0.0919 0.6843 0.8798 0.216 Uiso 1 1 calc R U
H2B H -0.1890 0.6079 0.8329 0.216 Uiso 1 1 calc R U
H2C H -0.1132 0.6002 0.9253 0.216 Uiso 1 1 calc R U
C20 C 0.4799(13) 0.7459(12) 1.0310(11) 0.160(3) Uani 1 1 d . U
H20A H 0.5385 0.7734 1.0815 0.240 Uiso 1 1 calc R U
H20B H 0.4382 0.7889 1.0131 0.240 Uiso 1 1 calc R U
H20C H 0.4435 0.6935 1.0441 0.240 Uiso 1 1 calc R U
C21 C 0.6070(12) 0.6909(12) 0.9913(11) 0.160(3) Uani 1 1 d D U
H21A H 0.6503 0.7258 1.0464 0.240 Uiso 1 1 calc R U
H21B H 0.5966 0.6274 0.9970 0.240 Uiso 1 1 calc R U
H21C H 0.6372 0.7017 0.9504 0.240 Uiso 1 1 calc R U
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'
Ti Ti 0.2776 0.4457 '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
O22 Ti3 O12 98.2(2) .
O22 Ti3 O6 94.5(2) .
O12 Ti3 O6 142.8(2) .
O22 Ti3 O8 165.3(2) .
O12 Ti3 O8 91.8(2) .
O6 Ti3 O8 83.9(2) .
O22 Ti3 O11 104.6(2) .
O12 Ti3 O11 71.30(19) .
O6 Ti3 O11 71.64(19) .
O8 Ti3 O11 88.78(19) .
O22 Ti3 N1 93.7(2) .
O12 Ti3 N1 72.3(2) .
O6 Ti3 N1 141.6(2) .
O8 Ti3 N1 79.0(2) .
O11 Ti3 N1 141.1(2) .
O22 Ti3 N2 87.2(3) .
O12 Ti3 N2 140.3(2) .
O6 Ti3 N2 75.0(2) .
O8 Ti3 N2 78.2(2) .
O11 Ti3 N2 145.2(2) .
N1 Ti3 N2 68.1(2) .
O22 Ti3 Ti2 110.9(2) .
O12 Ti3 Ti2 107.19(14) .
O6 Ti3 Ti2 35.91(14) .
O8 Ti3 Ti2 76.00(15) .
O11 Ti3 Ti2 37.85(13) .
N1 Ti3 Ti2 154.94(16) .
N2 Ti3 Ti2 107.38(16) .
O22 Ti3 Ti4 107.2(2) .
O12 Ti3 Ti4 35.00(13) .
O6 Ti3 Ti4 107.75(15) .
O8 Ti3 Ti4 87.13(14) .
O11 Ti3 Ti4 36.55(13) .
N1 Ti3 Ti4 105.40(17) .
N2 Ti3 Ti4 164.80(17) .
Ti2 Ti3 Ti4 72.40(5) .
O14 Ti5 O15 96.9(3) .
O14 Ti5 O5 97.4(2) .
O15 Ti5 O5 97.2(2) .
O14 Ti5 O12 98.9(2) .
O15 Ti5 O12 164.1(2) .
O5 Ti5 O12 80.0(2) .
O14 Ti5 O13 95.0(2) .
O15 Ti5 O13 105.4(2) .
O5 Ti5 O13 152.7(2) .
O12 Ti5 O13 74.0(2) .
O14 Ti5 O10 175.7(2) .
O15 Ti5 O10 81.7(2) .
O5 Ti5 O10 86.85(19) .
O12 Ti5 O10 82.47(19) .
O13 Ti5 O10 81.44(18) .
O14 Ti5 Ti4 103.0(2) .
O15 Ti5 Ti4 140.45(17) .
O5 Ti5 Ti4 113.39(16) .
O12 Ti5 Ti4 34.75(13) .
O13 Ti5 Ti4 39.69(16) .
O10 Ti5 Ti4 75.85(14) .
O16 Ti4 O12 107.5(2) .
O16 Ti4 O11 101.6(3) .
O12 Ti4 O11 80.1(2) .
O16 Ti4 O13 97.0(2) .
O12 Ti4 O13 77.9(2) .
O11 Ti4 O13 154.6(2) .
O16 Ti4 O17 94.7(3) .
O12 Ti4 O17 157.8(2) .
O11 Ti4 O17 95.4(2) .
O13 Ti4 O17 100.1(2) .
O16 Ti4 O9 162.8(2) .
O12 Ti4 O9 89.3(2) .
O11 Ti4 O9 84.7(2) .
O13 Ti4 O9 82.55(19) .
O17 Ti4 O9 68.5(2) .
O16 Ti4 Ti3 113.1(2) .
O12 Ti4 Ti3 37.69(14) .
O11 Ti4 Ti3 42.66(16) .
O13 Ti4 Ti3 113.58(16) .
O17 Ti4 Ti3 131.88(16) .
O9 Ti4 Ti3 82.44(13) .
O16 Ti4 Ti5 110.4(2) .
O12 Ti4 Ti5 37.85(15) .
O11 Ti4 Ti5 115.57(17) .
O13 Ti4 Ti5 40.51(15) .
O17 Ti4 Ti5 133.69(18) .
O9 Ti4 Ti5 80.50(14) .
Ti3 Ti4 Ti5 73.25(5) .
O16 Ti4 Ti6 124.3(2) .
O12 Ti4 Ti6 124.83(15) .
O11 Ti4 Ti6 72.90(15) .
O13 Ti4 Ti6 110.15(15) .
O17 Ti4 Ti6 34.68(16) .
O9 Ti4 Ti6 41.89(13) .
Ti3 Ti4 Ti6 99.32(5) .
Ti5 Ti4 Ti6 122.03(6) .
O20 Ti6 O21 99.2(3) .
O20 Ti6 O18 97.4(3) .
O21 Ti6 O18 116.9(3) .
O20 Ti6 O17 98.8(3) .
O21 Ti6 O17 115.6(2) .
O18 Ti6 O17 121.2(3) .
O20 Ti6 O9 167.6(3) .
O21 Ti6 O9 89.7(2) .
O18 Ti6 O9 86.1(2) .
O17 Ti6 O9 69.4(2) .
O20 Ti6 Ti4 129.6(2) .
O21 Ti6 Ti4 88.97(17) .
O18 Ti6 Ti4 122.79(19) .
O17 Ti6 Ti4 36.38(16) .
O9 Ti6 Ti4 41.26(13) .
O20 Ti6 Ti2 104.2(2) .
O21 Ti6 Ti2 24.61(17) .
O18 Ti6 Ti2 137.8(2) .
O17 Ti6 Ti2 91.01(18) .
O9 Ti6 Ti2 80.49(13) .
Ti4 Ti6 Ti2 67.02(4) .
O19 Ti2 O21 110.1(3) .
O19 Ti2 O6 119.6(3) .
O21 Ti2 O6 130.2(2) .
O19 Ti2 O11 104.3(3) .
O21 Ti2 O11 92.8(2) .
O6 Ti2 O11 78.8(2) .
O19 Ti2 O3 99.4(3) .
O21 Ti2 O3 93.4(2) .
O6 Ti2 O3 76.1(2) .
O11 Ti2 O3 151.7(2) .
O19 Ti2 Ti3 129.6(2) .
O21 Ti2 Ti3 108.64(18) .
O6 Ti2 Ti3 38.21(15) .
O11 Ti2 Ti3 42.98(16) .
O3 Ti2 Ti3 109.13(17) .
O19 Ti2 Ti1 117.4(2) .
O21 Ti2 Ti1 114.82(19) .
O6 Ti2 Ti1 37.25(15) .
O11 Ti2 Ti1 114.27(16) .
O3 Ti2 Ti1 39.02(15) .
Ti3 Ti2 Ti1 71.39(5) .
O19 Ti2 Ti6 103.8(2) .
O21 Ti2 Ti6 23.92(17) .
O6 Ti2 Ti6 132.21(16) .
O11 Ti2 Ti6 71.70(15) .
O3 Ti2 Ti6 117.37(16) .
Ti3 Ti2 Ti6 98.72(5) .
Ti1 Ti2 Ti6 133.56(6) .
O1 Ti1 O2 97.6(3) .
O1 Ti1 O4 95.7(3) .
O2 Ti1 O4 98.0(3) .
O1 Ti1 O6 164.7(3) .
O2 Ti1 O6 97.6(3) .
O4 Ti1 O6 81.2(2) .
O1 Ti1 O3 105.2(3) .
O2 Ti1 O3 96.6(3) .
O4 Ti1 O3 152.6(2) .
O6 Ti1 O3 73.9(2) .
O1 Ti1 O7 81.4(3) .
O2 Ti1 O7 176.6(3) .
O4 Ti1 O7 85.4(2) .
O6 Ti1 O7 83.42(19) .
O3 Ti1 O7 80.5(2) .
O1 Ti1 Ti2 140.7(2) .
O2 Ti1 Ti2 101.5(2) .
O4 Ti1 Ti2 114.98(17) .
O6 Ti1 Ti2 35.16(14) .
O3 Ti1 Ti2 38.90(15) .
O7 Ti1 Ti2 77.50(15) .
C16 O10 Ti5 131.4(6) .
C14 O8 Ti3 140.6(6) .
C16 O9 Ti4 125.4(5) .
C16 O9 Ti6 136.9(5) .
Ti4 O9 Ti6 96.9(2) .
Ti4 O11 Ti2 148.3(3) .
Ti4 O11 Ti3 100.8(2) .
Ti2 O11 Ti3 99.2(2) .
Ti2 O6 Ti1 107.6(2) .
Ti2 O6 Ti3 105.9(2) .
Ti1 O6 Ti3 131.9(3) .
Ti4 O12 Ti3 107.3(2) .
Ti4 O12 Ti5 107.4(2) .
Ti3 O12 Ti5 136.8(3) .
C31 O13 Ti4 129.0(5) .
C31 O13 Ti5 130.8(5) .
Ti4 O13 Ti5 99.8(2) .
C14 O7 Ti1 129.3(6) .
N1 O5 Ti5 123.4(4) .
C25 O17 Ti6 128.5(5) .
C25 O17 Ti4 121.9(5) .
Ti6 O17 Ti4 108.9(3) .
C40 O22 Ti3 148.4(10) .
C37 O15 Ti5 145.4(6) .
Ti6 O21 Ti2 131.5(3) .
C7 O3 Ti2 125.2(6) .
C7 O3 Ti1 132.7(7) .
Ti2 O3 Ti1 102.1(2) .
N2 O4 Ti1 120.1(4) .
C28 O16 Ti4 154.1(7) .
C43 O18 Ti6 133.2(6) .
C34 O14 Ti5 143.9(7) .
C11 N1 O5 116.0(7) .
C11 N1 Ti3 119.9(6) .
O5 N1 Ti3 124.1(4) .
C10 N2 O4 116.8(7) .
C10 N2 Ti3 121.8(6) .
O4 N2 Ti3 121.3(5) .
C4 O2 Ti1 138.4(10) .
C1 O1 Ti1 141.8(9) .
C18 C15 C17 121.2(9) 2_566
C18 C15 C14 121.8(8) 2_566
C17 C15 C14 117.0(8) .
C22 O20 Ti6 149.4(7) .
C15 C18 C17 120.8(9) 2_566
C15 C18 H18 119.6 2_566
C17 C18 H18 119.6 .
C19 O19 Ti2 150.9(9) .
C18 C17 C15 117.9(8) .
C18 C17 C16 120.8(8) .
C15 C17 C16 121.3(9) .
O10 C16 O9 122.8(8) .
O10 C16 C17 116.3(8) .
O9 C16 C17 120.8(8) .
O7 C14 O8 125.7(8) .
O7 C14 C15 120.7(8) .
O8 C14 C15 113.5(8) .
N1 C11 C10 115.0(8) .
N1 C11 C12 122.3(8) .
C10 C11 C12 122.6(7) .
N2 C10 C11 114.3(7) .
N2 C10 C13 124.1(8) .
C11 C10 C13 121.4(8) .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
O13 C31 C33 110.1(7) .
O13 C31 C32 110.1(7) .
C33 C31 C32 112.2(9) .
O13 C31 H31 108.1 .
C33 C31 H31 108.1 .
C32 C31 H31 108.1 .
O15 C37 C39 110.4(10) .
O15 C37 C38 109.6(9) .
C39 C37 C38 117.1(11) .
O15 C37 H37 106.4 .
C39 C37 H37 106.4 .
C38 C37 H37 106.4 .
O3 C7 C9 112.0(9) .
O3 C7 C8 111.1(10) .
C9 C7 C8 114.5(11) .
O3 C7 H7 106.2 .
C9 C7 H7 106.2 .
C8 C7 H7 106.2 .
C10 C13 H13A 109.5 .
C10 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C10 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
O18 C43 C44 105.3(7) .
O18 C43 C45 109.4(7) .
C44 C43 C45 110.9(8) .
O18 C43 H43 110.4 .
C44 C43 H43 110.4 .
C45 C43 H43 110.4 .
O14 C34 C35 110.9(10) .
O14 C34 C36 107.2(10) .
C35 C34 C36 111.6(10) .
O14 C34 H34 109.0 .
C35 C34 H34 109.0 .
C36 C34 H34 109.0 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
O17 C25 C27 110.4(8) .
O17 C25 C26 108.1(8) .
C27 C25 C26 114.8(9) .
O17 C25 H25 107.8 .
C27 C25 H25 107.8 .
C26 C25 H25 107.8 .
C31 C33 H33A 109.5 .
C31 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C31 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C34 C36 H36A 109.5 .
C34 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C34 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
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 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C34 C35 H35A 109.5 .
C34 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C34 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C7 C9 H9A 109.5 .
C7 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C7 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
O22 C40 C41 115.0(10) .
O22 C40 C42 117.1(11) .
C41 C40 C42 124.9(13) .
O22 C40 H40 95.8 .
C41 C40 H40 95.8 .
C42 C40 H40 95.8 .
C28 C30 H30A 109.5 .
C28 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C28 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
O20 C22 C23 110.3(9) .
O20 C22 C24 107.6(9) .
C23 C22 C24 101.3(9) .
O20 C22 H22 112.3 .
C23 C22 H22 112.3 .
C24 C22 H22 112.3 .
C3 C1 O1 115.9(16) .
C3 C1 C2 116.3(15) .
O1 C1 C2 110.5(14) .
C3 C1 H1 104.1 .
O1 C1 H1 104.1 .
C2 C1 H1 104.1 .
C6 C4 O2 119.0(17) .
C6 C4 C5 106.4(17) .
O2 C4 C5 106.4(13) .
C6 C4 H4 108.2 .
O2 C4 H4 108.2 .
C5 C4 H4 108.2 .
C29 C28 O16 115.6(10) .
C29 C28 C30 125.8(11) .
O16 C28 C30 118.4(10) .
C37 C39 H39A 109.5 .
C37 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C37 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C43 C45 H45A 109.5 .
C43 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C43 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C40 C41 H41A 109.5 .
C40 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C40 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C4 C6 H6A 109.5 .
C4 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C4 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C40 C42 H42A 109.5 .
C40 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C40 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C4 C5 H5A 109.5 .
C4 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C4 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
O19 C19 C20 117.7(15) .
O19 C19 C21 120.0(15) .
C20 C19 C21 113.9(16) .
O19 C19 H19 99.7 .
C20 C19 H19 99.7 .
C21 C19 H19 99.7 .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C1 C3 H3A 109.5 .
C1 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C1 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C1 C2 H2A 109.5 .
C1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
C1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C19 C21 H21A 109.5 .
C19 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C19 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti3 O22 1.771(5) .
Ti3 O12 1.981(5) .
Ti3 O6 1.987(5) .
Ti3 O8 1.998(5) .
Ti3 O11 2.134(5) .
Ti3 N1 2.262(7) .
Ti3 N2 2.263(7) .
Ti3 Ti2 3.0898(19) .
Ti3 Ti4 3.0931(19) .
Ti5 O14 1.775(5) .
Ti5 O15 1.802(6) .
Ti5 O5 1.948(5) .
Ti5 O12 2.001(5) .
Ti5 O13 2.051(5) .
Ti5 O10 2.230(5) .
Ti5 Ti4 3.1111(19) .
Ti4 O16 1.766(6) .
Ti4 O12 1.858(5) .
Ti4 O11 1.875(5) .
Ti4 O13 2.016(6) .
Ti4 O17 2.064(5) .
Ti4 O9 2.186(5) .
Ti4 Ti6 3.2916(19) .
Ti6 O20 1.773(6) .
Ti6 O21 1.798(6) .
Ti6 O18 1.807(6) .
Ti6 O17 1.980(5) .
Ti6 O9 2.214(5) .
Ti6 Ti2 3.323(2) .
Ti2 O19 1.763(7) .
Ti2 O21 1.847(5) .
Ti2 O6 1.884(5) .
Ti2 O11 1.920(5) .
Ti2 O3 2.003(6) .
Ti2 Ti1 3.119(2) .
Ti1 O1 1.788(6) .
Ti1 O2 1.804(6) .
Ti1 O4 1.965(6) .
Ti1 O6 1.981(5) .
Ti1 O3 2.008(6) .
Ti1 O7 2.297(5) .
O10 C16 1.243(9) .
O8 C14 1.280(9) .
O9 C16 1.274(10) .
O13 C31 1.438(10) .
O7 C14 1.234(10) .
O5 N1 1.344(8) .
O17 C25 1.469(11) .
O22 C40 1.336(13) .
O15 C37 1.404(12) .
O3 C7 1.415(11) .
O4 N2 1.352(8) .
O16 C28 1.365(13) .
O18 C43 1.419(10) .
O14 C34 1.425(12) .
N1 C11 1.288(10) .
N2 C10 1.246(10) .
O2 C4 1.343(15) .
O1 C1 1.411(17) .
C15 C18 1.340(11) 2_566
C15 C17 1.421(12) .
C15 C14 1.515(13) .
O20 C22 1.438(12) .
C18 C15 1.340(11) 2_566
C18 C17 1.396(12) .
C18 H18 0.9300 .
O19 C19 1.320(17) .
C17 C16 1.491(12) .
C11 C10 1.476(11) .
C11 C12 1.506(12) .
C10 C13 1.505(11) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C31 C33 1.488(12) .
C31 C32 1.498(13) .
C31 H31 0.9800 .
C37 C39 1.446(14) .
C37 C38 1.485(16) .
C37 H37 0.9800 .
C7 C9 1.471(14) .
C7 C8 1.479(16) .
C7 H7 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C43 C44 1.512(13) .
C43 C45 1.543(12) .
C43 H43 0.9800 .
C34 C35 1.517(15) .
C34 C36 1.551(16) .
C34 H34 0.9800 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C25 C27 1.512(14) .
C25 C26 1.522(13) .
C25 H25 0.9800 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C40 C41 1.469(9) .
C40 C42 1.470(9) .
C40 H40 0.9800 .
C30 C28 1.449(14) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C22 C23 1.476(8) .
C22 C24 1.514(15) .
C22 H22 0.9800 .
C1 C3 1.35(2) .
C1 C2 1.50(2) .
C1 H1 0.9800 .
C4 C6 1.34(2) .
C4 C5 1.469(9) .
C4 H4 0.9800 .
C28 C29 1.363(14) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C19 C20 1.471(19) .
C19 C21 1.475(9) .
C19 H19 0.9800 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
