#------------------------------------------------------------------------------
#$Date: 2015-09-08 14:53:49 +0300 (Tue, 08 Sep 2015) $
#$Revision: 155218 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/50/7055015.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_7055015
loop_
_publ_author_name
'Ehsan, Muhammad Ali'
'Khaledi, Hamid'
'Pandikumar, Alagarsamy'
'Rameshkumar, Perumal'
'Huang, Nay Ming'
'Arifin, Zainudin'
'Mazhar, Muhammad'
_publ_section_title
;
 Nitrite ion sensing properties of ZnTiO3--TiO2composite thin films
 deposited from a zinc--titanium molecular complex
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7442
_journal_paper_doi               10.1039/C5NJ00850F
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C40 H48 F24 O28 Ti4 Zn2, C4 H8 O'
_chemical_formula_sum            'C44 H56 F24 O29 Ti4 Zn2'
_chemical_formula_weight         1827.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-18 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2529(2)
_cell_length_b                   20.8320(3)
_cell_length_c                   17.2971(3)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.22
_cell_volume                     6937.46(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63498
_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         27.109
_diffrn_reflns_theta_min         0.977
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.42(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         15266
_refine_ls_number_restraints     1870
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0702
_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)+(0.1170P)²+15.5732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2085
_reflns_Friedel_coverage         0.933
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     0.999
_reflns_number_gt                12687
_reflns_number_total             15266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00850f2.cif
_cod_data_source_block           21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (42
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (90
times).

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7055015.cif.
;
_cod_database_code               7055015
_shelx_shelxl_version_number     2014/7
_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_min   0.577
_shelx_estimated_absorpt_t_max   0.735
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
Zn1 Zn 0.58116(6) 0.12287(5) 0.49587(6) 0.0371(3) Uani 1 1 d . U . . .
Zn2 Zn 0.41575(6) 0.37693(5) 0.15995(6) 0.0365(3) Uani 1 1 d . U . . .
O1 O 0.5404(3) 0.1888(3) 0.4092(4) 0.0329(12) Uani 1 1 d . U . . .
O2 O 0.5350(3) 0.3224(3) 0.3846(4) 0.0363(13) Uani 1 1 d . U . . .
O3 O 0.4156(3) 0.2547(3) 0.3828(4) 0.0371(13) Uani 1 1 d . U . . .
O4 O 0.5832(3) 0.2478(3) 0.2722(4) 0.0361(13) Uani 1 1 d . U . . .
O5 O 0.4664(3) 0.1790(3) 0.2708(4) 0.0357(12) Uani 1 1 d . U . . .
O6 O 0.4595(3) 0.3116(3) 0.2461(4) 0.0351(12) Uani 1 1 d . U . . .
O8 O 0.6243(5) 0.1919(3) 0.5640(5) 0.060(2) Uani 1 1 d D U . . .
O10 O 0.4912(4) 0.1185(4) 0.5585(6) 0.072(3) Uani 1 1 d D U . . .
O12 O 0.5482(6) 0.0413(4) 0.4408(5) 0.078(3) Uani 1 1 d D U . . .
O14 O 0.6766(5) 0.1154(6) 0.4430(5) 0.080(3) Uani 1 1 d D U . . .
O19 O 0.5023(5) 0.3787(6) 0.0918(6) 0.092(3) Uani 1 1 d D U . . .
O21 O 0.4465(6) 0.4577(4) 0.2154(6) 0.081(3) Uani 1 1 d D U . . .
O23 O 0.3224(5) 0.3860(4) 0.2156(6) 0.078(3) Uani 1 1 d D U . . .
O25 O 0.3774(6) 0.3064(4) 0.0913(5) 0.079(3) Uani 1 1 d D U . . .
Ti1 Ti 0.49257(12) 0.26169(12) 0.44314(14) 0.0317(5) Uani 0.675(2) 1 d . U P A
1
Ti2 Ti 0.55416(13) 0.16777(12) 0.30219(14) 0.0341(5) Uani 0.675(2) 1 d . U P A
1
Ti3 Ti 0.55024(11) 0.32744(11) 0.27974(14) 0.0307(5) Uani 0.675(2) 1 d . U P A
1
Ti4 Ti 0.40261(11) 0.24239(11) 0.27931(15) 0.0303(5) Uani 0.675(2) 1 d . U P A
1
O9 O 0.5642(5) 0.2802(5) 0.5299(5) 0.042(2) Uani 0.675(2) 1 d D U P A 1
C5 C 0.6066(6) 0.2479(5) 0.5677(7) 0.041(3) Uani 0.675(2) 1 d D U P A 1
C6 C 0.6573(4) 0.2883(3) 0.6214(5) 0.066(3) Uani 0.675(2) 1 d DG U P A 1
F1 F 0.6761(6) 0.2526(5) 0.6821(7) 0.087(2) Uani 0.675(2) 1 d DG U P A 1
F2 F 0.6247(6) 0.3411(5) 0.6462(8) 0.087(2) Uani 0.675(2) 1 d DG U P A 1
F3 F 0.7138(6) 0.3051(5) 0.5813(6) 0.087(2) Uani 0.675(2) 1 d DG U P A 1
O11 O 0.4386(5) 0.2098(5) 0.5269(6) 0.045(2) Uani 0.675(2) 1 d D U P A 1
C7 C 0.4446(5) 0.1573(6) 0.5601(7) 0.038(3) Uani 0.675(2) 1 d D U P A 1
C8 C 0.3804(3) 0.1367(4) 0.6126(4) 0.070(3) Uani 0.675(2) 1 d DG U P A 1
F4 F 0.4010(5) 0.1038(6) 0.6737(6) 0.0860(19) Uani 0.675(2) 1 d DG U P A 1
F5 F 0.3362(5) 0.1017(6) 0.5720(6) 0.0860(19) Uani 0.675(2) 1 d DG U P A 1
F6 F 0.3495(6) 0.1901(5) 0.6354(7) 0.0860(19) Uani 0.675(2) 1 d DG U P A 1
O13 O 0.5337(6) 0.0685(5) 0.3165(5) 0.048(2) Uani 0.675(2) 1 d D U P A 1
C9 C 0.5341(7) 0.0322(5) 0.3731(6) 0.042(3) Uani 0.675(2) 1 d D U P A 1
C10 C 0.5077(4) -0.0377(3) 0.3525(5) 0.058(2) Uani 0.675(2) 1 d DG U P A 1
F7 F 0.5488(5) -0.0771(6) 0.3890(6) 0.0804(18) Uani 0.675(2) 1 d DG U P A 1
F8 F 0.5127(5) -0.0476(5) 0.2783(6) 0.0804(18) Uani 0.675(2) 1 d DG U P A 1
F9 F 0.4438(5) -0.0475(6) 0.3745(6) 0.0804(18) Uani 0.675(2) 1 d DG U P A 1
O15 O 0.6580(5) 0.1408(6) 0.3214(5) 0.050(2) Uani 0.675(2) 1 d D U P A 1
C11 C 0.6934(5) 0.1315(10) 0.3794(7) 0.056(4) Uani 0.675(2) 1 d D U P A 1
C12 C 0.7742(4) 0.1291(5) 0.3656(6) 0.073(3) Uani 0.675(2) 1 d DG U P A 1
F10 F 0.7998(8) 0.0758(6) 0.3980(8) 0.107(2) Uani 0.675(2) 1 d DG U P A 1
F11 F 0.8057(7) 0.1805(6) 0.3959(8) 0.107(2) Uani 0.675(2) 1 d DG U P A 1
F12 F 0.7853(7) 0.1275(7) 0.2893(8) 0.107(2) Uani 0.675(2) 1 d DG U P A 1
O20 O 0.5863(5) 0.3468(6) 0.1668(5) 0.048(2) Uani 0.675(2) 1 d D U P A 1
C25 C 0.5596(5) 0.3610(8) 0.1048(6) 0.046(3) Uani 0.675(2) 1 d D U P A 1
C26 C 0.6131(5) 0.3601(5) 0.0352(5) 0.078(4) Uani 0.675(2) 1 d DG U P A 1
F13 F 0.5827(6) 0.3795(6) -0.0302(8) 0.097(2) Uani 0.675(2) 1 d DG U P A 1
F14 F 0.6375(6) 0.3005(5) 0.0259(8) 0.097(2) Uani 0.675(2) 1 d DG U P A 1
F15 F 0.6655(6) 0.3996(6) 0.0525(7) 0.097(2) Uani 0.675(2) 1 d DG U P A 1
O22 O 0.5351(4) 0.4264(4) 0.2860(7) 0.044(2) Uani 0.675(2) 1 d D U P A 1
C27 C 0.4922(6) 0.4656(5) 0.2614(8) 0.046(3) Uani 0.675(2) 1 d D U P A 1
C28 C 0.4914(5) 0.5338(3) 0.3026(6) 0.067(3) Uani 0.675(2) 1 d DG U P A 1
F16 F 0.4767(6) 0.5269(5) 0.3771(7) 0.091(2) Uani 0.675(2) 1 d DG U P A 1
F17 F 0.4464(6) 0.5742(5) 0.2707(8) 0.091(2) Uani 0.675(2) 1 d DG U P A 1
F18 F 0.5552(6) 0.5569(6) 0.2950(8) 0.091(2) Uani 0.675(2) 1 d DG U P A 1
O24 O 0.3131(4) 0.2992(4) 0.2847(6) 0.0383(19) Uani 0.675(2) 1 d D U P A 1
C29 C 0.2947(5) 0.3530(5) 0.2623(7) 0.041(3) Uani 0.675(2) 1 d D U P A 1
C30 C 0.2172(4) 0.3705(5) 0.2869(7) 0.093(4) Uani 0.675(2) 1 d DG U P A 1
F19 F 0.1756(6) 0.3388(6) 0.2423(8) 0.117(3) Uani 0.675(2) 1 d DG U P A 1
F20 F 0.2052(7) 0.4314(6) 0.2798(10) 0.117(3) Uani 0.675(2) 1 d DG U P A 1
F21 F 0.2073(7) 0.3534(8) 0.3579(8) 0.117(3) Uani 0.675(2) 1 d DG U P A 1
O26 O 0.3652(5) 0.2221(5) 0.1663(5) 0.043(2) Uani 0.675(2) 1 d D U P A 1
C31 C 0.3616(9) 0.2511(5) 0.1038(6) 0.047(3) Uani 0.675(2) 1 d D U P A 1
C32 C 0.3420(5) 0.2062(4) 0.0319(4) 0.077(3) Uani 0.675(2) 1 d DG U P A 1
F22 F 0.3925(6) 0.1704(6) 0.0057(7) 0.093(2) Uani 0.675(2) 1 d DG U P A 1
F23 F 0.3199(7) 0.2440(5) -0.0232(7) 0.093(2) Uani 0.675(2) 1 d DG U P A 1
F24 F 0.2910(6) 0.1696(6) 0.0553(6) 0.093(2) Uani 0.675(2) 1 d DG U P A 1
O16 O 0.4390(6) 0.3358(5) 0.5032(7) 0.059(2) Uani 0.675(2) 1 d G U P A 1
C13 C 0.4593(7) 0.3961(7) 0.5252(12) 0.101(7) Uani 0.675(2) 1 d G U P A 1
H13A H 0.4967 0.4122 0.4910 0.121 Uiso 0.675(2) 1 calc R U P A 1
H13B H 0.4766 0.3958 0.5791 0.121 Uiso 0.675(2) 1 calc R U P A 1
C14 C 0.3970(10) 0.4368(8) 0.5187(13) 0.106(5) Uani 0.675(2) 1 d G U P A 1
H14A H 0.3904 0.4525 0.4651 0.128 Uiso 0.675(2) 1 calc R U P A 1
H14B H 0.3992 0.4739 0.5543 0.128 Uiso 0.675(2) 1 calc R U P A 1
C15 C 0.3416(10) 0.3914(9) 0.5413(14) 0.114(7) Uani 0.675(2) 1 d G U P A 1
H15A H 0.3372 0.3886 0.5982 0.137 Uiso 0.675(2) 1 calc R U P A 1
H15B H 0.2963 0.4039 0.5189 0.137 Uiso 0.675(2) 1 calc R U P A 1
C16 C 0.3667(7) 0.3304(7) 0.5083(13) 0.104(8) Uani 0.675(2) 1 d G U P A 1
H16A H 0.3537 0.2939 0.5421 0.125 Uiso 0.675(2) 1 calc R U P A 1
H16B H 0.3463 0.3233 0.4564 0.125 Uiso 0.675(2) 1 calc R U P A 1
O17 O 0.5806(6) 0.1316(5) 0.1890(5) 0.054(2) Uani 0.675(2) 1 d DG U P A 1
C17 C 0.6002(9) 0.0701(5) 0.1656(6) 0.097(7) Uani 0.675(2) 1 d DG U P A 1
H17A H 0.5624 0.0390 0.1756 0.117 Uiso 0.675(2) 1 calc R U P A 1
H17B H 0.6423 0.0560 0.1938 0.117 Uiso 0.675(2) 1 calc R U P A 1
C18 C 0.6147(10) 0.0748(7) 0.0805(7) 0.073(5) Uani 0.675(2) 1 d DG U P A 1
H18A H 0.6077 0.0330 0.0543 0.087 Uiso 0.675(2) 1 calc R U P A 1
H18B H 0.6625 0.0902 0.0704 0.087 Uiso 0.675(2) 1 calc R U P A 1
C19 C 0.5613(11) 0.1233(9) 0.0555(7) 0.119(9) Uani 0.675(2) 1 d DG U P A 1
H19A H 0.5759 0.1460 0.0079 0.143 Uiso 0.675(2) 1 calc R U P A 1
H19B H 0.5155 0.1029 0.0466 0.143 Uiso 0.675(2) 1 calc R U P A 1
C20 C 0.5590(10) 0.1682(6) 0.1235(7) 0.090(7) Uani 0.675(2) 1 d DG U P A 1
H20A H 0.5906 0.2050 0.1152 0.108 Uiso 0.675(2) 1 calc R U P A 1
H20B H 0.5113 0.1848 0.1312 0.108 Uiso 0.675(2) 1 calc R U P A 1
O27 O 0.6536(5) 0.3602(6) 0.3049(7) 0.047(2) Uani 0.675(2) 1 d D U P A 1
C33 C 0.6963(8) 0.3216(10) 0.3554(13) 0.062(4) Uani 0.675(2) 1 d D U P A 1
H33A H 0.6779 0.3235 0.4088 0.074 Uiso 0.675(2) 1 calc R U P A 1
H33B H 0.6951 0.2762 0.3382 0.074 Uiso 0.675(2) 1 calc R U P A 1
C34 C 0.7661(9) 0.3447(11) 0.3541(13) 0.079(5) Uani 0.675(2) 1 d D U P A 1
H34A H 0.7971 0.3132 0.3288 0.094 Uiso 0.675(2) 1 calc R U P A 1
H34B H 0.7830 0.3525 0.4073 0.094 Uiso 0.675(2) 1 calc R U P A 1
C35 C 0.7644(8) 0.4062(8) 0.3090(12) 0.062(4) Uani 0.675(2) 1 d D U P A 1
H35A H 0.7660 0.4436 0.3443 0.074 Uiso 0.675(2) 1 calc R U P A 1
H35B H 0.8043 0.4086 0.2732 0.074 Uiso 0.675(2) 1 calc R U P A 1
C36 C 0.6978(8) 0.4050(9) 0.2654(10) 0.059(4) Uani 0.675(2) 1 d D U P A 1
H36A H 0.6764 0.4482 0.2646 0.071 Uiso 0.675(2) 1 calc R U P A 1
H36B H 0.7058 0.3910 0.2114 0.071 Uiso 0.675(2) 1 calc R U P A 1
O28 O 0.3282(5) 0.1711(6) 0.3094(8) 0.045(2) Uani 0.675(2) 1 d D U P A 1
C37 C 0.3391(11) 0.1283(12) 0.3675(14) 0.057(3) Uani 0.675(2) 1 d D U P A 1
H37A H 0.3533 0.1516 0.4148 0.068 Uiso 0.675(2) 1 calc R U P A 1
H37B H 0.3772 0.0988 0.3529 0.068 Uiso 0.675(2) 1 calc R U P A 1
C38 C 0.2755(12) 0.0907(11) 0.3835(14) 0.073(5) Uani 0.675(2) 1 d D U P A 1
H38A H 0.2847 0.0441 0.3792 0.088 Uiso 0.675(2) 1 calc R U P A 1
H38B H 0.2575 0.1000 0.4359 0.088 Uiso 0.675(2) 1 calc R U P A 1
C39 C 0.2266(7) 0.1116(9) 0.3244(11) 0.056(4) Uani 0.675(2) 1 d D U P A 1
H39A H 0.2189 0.0765 0.2868 0.067 Uiso 0.675(2) 1 calc R U P A 1
H39B H 0.1814 0.1221 0.3487 0.067 Uiso 0.675(2) 1 calc R U P A 1
C40 C 0.2529(8) 0.1669(8) 0.2852(13) 0.067(4) Uani 0.675(2) 1 d D U P A 1
H40A H 0.2272 0.2059 0.3010 0.080 Uiso 0.675(2) 1 calc R U P A 1
H40B H 0.2489 0.1617 0.2285 0.080 Uiso 0.675(2) 1 calc R U P A 1
Ti1' Ti 0.5970(3) 0.2584(3) 0.3791(3) 0.0387(12) Uani 0.325(2) 1 d D U P A 2
Ti2' Ti 0.4494(3) 0.1746(3) 0.3768(3) 0.0391(12) Uani 0.325(2) 1 d . U P A 2
Ti3' Ti 0.5091(3) 0.2397(3) 0.2132(3) 0.0391(12) Uani 0.325(2) 1 d . U P A 2
Ti4' Ti 0.4457(3) 0.3333(3) 0.3538(3) 0.0430(13) Uani 0.325(2) 1 d . U P A 2
O9' O 0.6305(14) 0.2830(10) 0.4911(11) 0.056(5) Uani 0.325(2) 1 d D U P A 2
C5' C 0.632(2) 0.2483(7) 0.5498(11) 0.051(8) Uani 0.325(2) 1 d D U P A 2
C6' C 0.6580(9) 0.2913(7) 0.6200(9) 0.066(3) Uani 0.325(2) 1 d DG U P A 2
F1' F 0.6910(12) 0.3366(11) 0.5791(12) 0.087(2) Uani 0.325(2) 1 d DG U P A 2
F2' F 0.7042(12) 0.2582(10) 0.6620(15) 0.087(2) Uani 0.325(2) 1 d DG U P A 2
F3' F 0.6117(11) 0.3192(11) 0.6672(15) 0.087(2) Uani 0.325(2) 1 d DG U P A 2
O11' O 0.4133(11) 0.1501(11) 0.4848(10) 0.050(4) Uani 0.325(2) 1 d D U P A 2
C7' C 0.4331(6) 0.1368(5) 0.5505(9) 0.055(8) Uani 0.325(2) 1 d D U P A 2
C8' C 0.3859(7) 0.1426(9) 0.6253(8) 0.070(3) Uani 0.325(2) 1 d DG U P A 2
F4' F 0.3288(10) 0.1752(12) 0.6118(14) 0.0860(19) Uani 0.325(2) 1 d DG U P A 2
F5' F 0.4166(10) 0.1655(11) 0.6873(12) 0.0860(19) Uani 0.325(2) 1 d DG U P A 2
F6' F 0.3704(11) 0.0818(10) 0.6363(13) 0.0860(19) Uani 0.325(2) 1 d DG U P A 2
O13' O 0.4625(10) 0.0734(9) 0.3641(14) 0.051(5) Uani 0.325(2) 1 d D U P A 2
C9' C 0.5052(7) 0.0352(8) 0.3911(7) 0.048(7) Uani 0.325(2) 1 d D U P A 2
C10' C 0.5081(9) -0.0358(7) 0.3584(10) 0.058(2) Uani 0.325(2) 1 d DG U P A 2
F7' F 0.5489(11) -0.0418(11) 0.2980(12) 0.0804(18) Uani 0.325(2) 1 d DG U P A 2
F8' F 0.4434(10) -0.0462(13) 0.3376(15) 0.0804(18) Uani 0.325(2) 1 d DG U P A 2
F9' F 0.5262(12) -0.0777(13) 0.4115(13) 0.0804(18) Uani 0.325(2) 1 d DG U P A 2
O15' O 0.6852(12) 0.2002(10) 0.3718(17) 0.067(5) Uani 0.325(2) 1 d D U P A 2
C11' C 0.7047(8) 0.1469(9) 0.3940(7) 0.086(11) Uani 0.325(2) 1 d D U P A 2
C12' C 0.7720(9) 0.1173(10) 0.3551(12) 0.073(3) Uani 0.325(2) 1 d DG U P A 2
F10' F 0.7649(12) 0.0667(12) 0.3080(15) 0.107(2) Uani 0.325(2) 1 d DG U P A 2
F11' F 0.8108(17) 0.1007(14) 0.4162(15) 0.107(2) Uani 0.325(2) 1 d DG U P A 2
F12' F 0.8030(13) 0.1653(12) 0.3168(18) 0.107(2) Uani 0.325(2) 1 d DG U P A 2
O20' O 0.5609(12) 0.2931(9) 0.1263(13) 0.051(5) Uani 0.325(2) 1 d D U P A 2
C25' C 0.5536(6) 0.3459(7) 0.0944(8) 0.046(3) Uani 0.325(2) 1 d D U P A 2
C26' C 0.6207(9) 0.3727(9) 0.0520(12) 0.078(4) Uani 0.325(2) 1 d DG U P A 2
F13' F 0.6552(13) 0.4065(12) 0.1047(13) 0.097(2) Uani 0.325(2) 1 d DG U P A 2
F14' F 0.6057(13) 0.4102(13) -0.0080(14) 0.097(2) Uani 0.325(2) 1 d DG U P A 2
F15' F 0.6596(14) 0.3238(11) 0.0285(16) 0.097(2) Uani 0.325(2) 1 d DG U P A 2
O22' O 0.4612(18) 0.4309(10) 0.3369(13) 0.077(7) Uani 0.325(2) 1 d D U P A 2
C27' C 0.4649(16) 0.4682(9) 0.2812(9) 0.046(3) Uani 0.325(2) 1 d D U P A 2
C28' C 0.4901(9) 0.5389(6) 0.3019(11) 0.067(3) Uani 0.325(2) 1 d DG U P A 2
F16' F 0.4506(13) 0.5566(10) 0.3607(13) 0.091(2) Uani 0.325(2) 1 d DG U P A 2
F17' F 0.4776(13) 0.5767(12) 0.2420(13) 0.091(2) Uani 0.325(2) 1 d DG U P A 2
F18' F 0.5562(11) 0.5437(12) 0.3217(17) 0.091(2) Uani 0.325(2) 1 d DG U P A 2
O24' O 0.3423(13) 0.3575(15) 0.3363(14) 0.085(7) Uani 0.325(2) 1 d D U P A 2
C29' C 0.3063(9) 0.3737(6) 0.2804(8) 0.046(6) Uani 0.325(2) 1 d D U P A 2
C30' C 0.2255(8) 0.3789(10) 0.2978(14) 0.093(4) Uani 0.325(2) 1 d DG U P A 2
F19' F 0.1894(13) 0.3270(11) 0.315(2) 0.117(3) Uani 0.325(2) 1 d DG U P A 2
F20' F 0.1917(15) 0.4129(16) 0.2457(16) 0.117(3) Uani 0.325(2) 1 d DG U P A 2
F21' F 0.2344(12) 0.4137(13) 0.3607(16) 0.117(3) Uani 0.325(2) 1 d DG U P A 2
O26' O 0.4345(11) 0.2204(10) 0.1248(12) 0.052(4) Uani 0.325(2) 1 d D U P A 2
C31' C 0.3893(8) 0.2497(6) 0.0877(7) 0.060(9) Uani 0.325(2) 1 d D U P A 2
C32' C 0.3406(9) 0.2111(8) 0.0288(9) 0.077(3) Uani 0.325(2) 1 d DG U P A 2
F22' F 0.3318(14) 0.1501(10) 0.0439(13) 0.093(2) Uani 0.325(2) 1 d DG U P A 2
F23' F 0.3852(11) 0.2175(12) -0.0277(13) 0.093(2) Uani 0.325(2) 1 d DG U P A 2
F24' F 0.2812(11) 0.2365(11) 0.0085(14) 0.093(2) Uani 0.325(2) 1 d DG U P A 2
O16' O 0.4184(11) 0.3663(9) 0.4660(12) 0.081(6) Uani 0.325(2) 1 d G U P A 2
C13' C 0.4626(13) 0.4066(13) 0.5144(17) 0.106(5) Uani 0.325(2) 1 d G U P A 2
H13C H 0.4804 0.4436 0.4846 0.128 Uiso 0.325(2) 1 calc R U P A 2
H13D H 0.5025 0.3817 0.5343 0.128 Uiso 0.325(2) 1 calc R U P A 2
C14' C 0.4155(13) 0.4301(13) 0.5828(16) 0.106(5) Uani 0.325(2) 1 d G U P A 2
H14C H 0.3880 0.4684 0.5681 0.128 Uiso 0.325(2) 1 calc R U P A 2
H14D H 0.4433 0.4399 0.6295 0.128 Uiso 0.325(2) 1 calc R U P A 2
C15' C 0.3674(16) 0.3699(12) 0.5958(14) 0.114(7) Uani 0.325(2) 1 d G U P A 2
H15C H 0.3905 0.3374 0.6287 0.137 Uiso 0.325(2) 1 calc R U P A 2
H15D H 0.3227 0.3822 0.6197 0.137 Uiso 0.325(2) 1 calc R U P A 2
C16' C 0.3568(12) 0.3444(12) 0.5111(14) 0.059(2) Uani 0.325(2) 1 d G U P A 2
H16C H 0.3538 0.2969 0.5108 0.071 Uiso 0.325(2) 1 calc R U P A 2
H16D H 0.3135 0.3620 0.4887 0.071 Uiso 0.325(2) 1 calc R U P A 2
O17' O 0.5693(12) 0.1597(11) 0.1611(14) 0.054(2) Uani 0.325(2) 1 d D U P A 2
C17' C 0.6410(15) 0.1648(13) 0.139(2) 0.065(7) Uani 0.325(2) 1 d D U P A 2
H17C H 0.6705 0.1767 0.1835 0.078 Uiso 0.325(2) 1 calc R U P A 2
H17D H 0.6471 0.1972 0.0974 0.078 Uiso 0.325(2) 1 calc R U P A 2
C18' C 0.6585(13) 0.0991(13) 0.1103(18) 0.078(7) Uani 0.325(2) 1 d DG U P A 2
H18C H 0.6810 0.0736 0.1517 0.093 Uiso 0.325(2) 1 calc R U P A 2
H18D H 0.6904 0.1015 0.0656 0.093 Uiso 0.325(2) 1 calc R U P A 2
C19' C 0.5882(14) 0.0679(10) 0.0862(14) 0.073(5) Uani 0.325(2) 1 d DG U P A 2
H19C H 0.5777 0.0763 0.0311 0.087 Uiso 0.325(2) 1 calc R U P A 2
H19D H 0.5886 0.0210 0.0953 0.087 Uiso 0.325(2) 1 calc R U P A 2
C20' C 0.5356(12) 0.1023(10) 0.1402(13) 0.059(7) Uani 0.325(2) 1 d DG U P A 2
H20C H 0.4916 0.1113 0.1127 0.071 Uiso 0.325(2) 1 calc R U P A 2
H20D H 0.5255 0.0758 0.1864 0.071 Uiso 0.325(2) 1 calc R U P A 2
O27' O 0.6731(9) 0.3355(13) 0.3514(14) 0.062(4) Uani 0.325(2) 1 d DG U P A 2
C33' C 0.6716(11) 0.3717(13) 0.2838(14) 0.047(2) Uani 0.325(2) 1 d DG U P A 2
H33C H 0.6276 0.3960 0.2800 0.057 Uiso 0.325(2) 1 calc R U P A 2
H33D H 0.6758 0.3435 0.2380 0.057 Uiso 0.325(2) 1 calc R U P A 2
C34' C 0.7321(13) 0.4164(13) 0.2886(17) 0.059(4) Uani 0.325(2) 1 d DG U P A 2
H34C H 0.7206 0.4554 0.3187 0.071 Uiso 0.325(2) 1 calc R U P A 2
H34D H 0.7486 0.4292 0.2366 0.071 Uiso 0.325(2) 1 calc R U P A 2
C35' C 0.7847(10) 0.3756(15) 0.3296(19) 0.062(4) Uani 0.325(2) 1 d DG U P A 2
H35C H 0.8093 0.3469 0.2932 0.074 Uiso 0.325(2) 1 calc R U P A 2
H35D H 0.8191 0.4023 0.3574 0.074 Uiso 0.325(2) 1 calc R U P A 2
C36' C 0.7405(11) 0.3382(14) 0.3848(17) 0.079(5) Uani 0.325(2) 1 d DG U P A 2
H36C H 0.7594 0.2944 0.3919 0.094 Uiso 0.325(2) 1 calc R U P A 2
H36D H 0.7388 0.3598 0.4357 0.094 Uiso 0.325(2) 1 calc R U P A 2
O28' O 0.3485(14) 0.1420(18) 0.350(2) 0.057(3) Uani 0.325(2) 1 d D U P A 2
C37' C 0.3046(16) 0.171(2) 0.300(3) 0.045(2) Uani 0.325(2) 1 d D U P A 2
H37C H 0.3188 0.1615 0.2465 0.053 Uiso 0.325(2) 1 calc R U P A 2
H37D H 0.3067 0.2182 0.3077 0.053 Uiso 0.325(2) 1 calc R U P A 2
C38' C 0.2314(16) 0.148(2) 0.314(3) 0.067(4) Uani 0.325(2) 1 d D U P A 2
H38C H 0.2043 0.1794 0.3438 0.080 Uiso 0.325(2) 1 calc R U P A 2
H38D H 0.2074 0.1396 0.2639 0.080 Uiso 0.325(2) 1 calc R U P A 2
C39' C 0.2406(16) 0.0898(17) 0.356(3) 0.056(4) Uani 0.325(2) 1 d D U P A 2
H39C H 0.2322 0.0526 0.3216 0.067 Uiso 0.325(2) 1 calc R U P A 2
H39D H 0.2066 0.0880 0.3987 0.067 Uiso 0.325(2) 1 calc R U P A 2
C40' C 0.310(2) 0.086(2) 0.387(3) 0.073(5) Uani 0.325(2) 1 d D U P A 2
H40C H 0.3318 0.0450 0.3729 0.088 Uiso 0.325(2) 1 calc R U P A 2
H40D H 0.3090 0.0906 0.4437 0.088 Uiso 0.325(2) 1 calc R U P A 2
O7 O 0.6218(4) 0.0557(3) 0.5783(4) 0.0522(18) Uani 1 1 d DG U . . .
C1 C 0.5844(7) 0.0045(7) 0.6110(10) 0.081(6) Uani 0.675(2) 1 d DG U P A 1
H1A H 0.5580 -0.0188 0.5706 0.097 Uiso 0.675(2) 1 calc R U P A 1
H1B H 0.5514 0.0204 0.6504 0.097 Uiso 0.675(2) 1 calc R U P A 1
C2 C 0.6379(11) -0.0392(8) 0.6475(15) 0.143(12) Uani 0.675(2) 1 d DG U P A 1
H2A H 0.6582 -0.0690 0.6091 0.172 Uiso 0.675(2) 1 calc R U P A 1
H2B H 0.6178 -0.0641 0.6908 0.172 Uiso 0.675(2) 1 calc R U P A 1
C3 C 0.6911(11) 0.0090(11) 0.6759(13) 0.149(12) Uani 0.675(2) 1 d DG U P A 1
H3A H 0.6776 0.0273 0.7266 0.179 Uiso 0.675(2) 1 calc R U P A 1
H3B H 0.7378 -0.0107 0.6804 0.179 Uiso 0.675(2) 1 calc R U P A 1
C4 C 0.6895(6) 0.0596(8) 0.6131(11) 0.092(7) Uani 0.675(2) 1 d DG U P A 1
H4A H 0.6972 0.1028 0.6353 0.111 Uiso 0.675(2) 1 calc R U P A 1
H4B H 0.7260 0.0511 0.5741 0.111 Uiso 0.675(2) 1 calc R U P A 1
C1' C 0.621(2) 0.0575(16) 0.6615(8) 0.074(10) Uani 0.325(2) 1 d D U P A 2
H1'1 H 0.5757 0.0744 0.6808 0.089 Uiso 0.325(2) 1 calc R U P A 2
H1'2 H 0.6588 0.0842 0.6821 0.089 Uiso 0.325(2) 1 calc R U P A 2
C2' C 0.6300(16) -0.0135(16) 0.6841(18) 0.054(8) Uani 0.325(2) 1 d D U P A 2
H2'1 H 0.6381 -0.0197 0.7401 0.065 Uiso 0.325(2) 1 calc R U P A 2
H2'2 H 0.5916 -0.0413 0.6660 0.065 Uiso 0.325(2) 1 calc R U P A 2
C3' C 0.6953(15) -0.0204(17) 0.6363(17) 0.054(8) Uani 0.325(2) 1 d D U P A 2
H3'1 H 0.7128 -0.0651 0.6352 0.064 Uiso 0.325(2) 1 calc R U P A 2
H3'2 H 0.7326 0.0091 0.6531 0.064 Uiso 0.325(2) 1 calc R U P A 2
C4' C 0.6625(18) 0.0000(12) 0.5591(15) 0.054(7) Uani 0.325(2) 1 d D U P A 2
H4'1 H 0.6987 0.0107 0.5205 0.065 Uiso 0.325(2) 1 calc R U P A 2
H4'2 H 0.6327 -0.0346 0.5380 0.065 Uiso 0.325(2) 1 calc R U P A 2
O18 O 0.3727(4) 0.4424(3) 0.0784(4) 0.0503(18) Uani 1 1 d D U . . .
C21 C 0.3854(13) 0.4393(10) -0.0028(7) 0.084(5) Uani 0.675(2) 1 d D U P A 1
H21A H 0.3604 0.4022 -0.0254 0.101 Uiso 0.675(2) 1 calc R U P A 1
H21B H 0.4357 0.4334 -0.0125 0.101 Uiso 0.675(2) 1 calc R U P A 1
C22 C 0.3606(14) 0.5011(11) -0.0406(12) 0.085(5) Uani 0.675(2) 1 d D U P A 1
H22A H 0.4002 0.5288 -0.0554 0.102 Uiso 0.675(2) 1 calc R U P A 1
H22B H 0.3320 0.4922 -0.0870 0.102 Uiso 0.675(2) 1 calc R U P A 1
C23 C 0.3180(15) 0.5316(11) 0.0221(13) 0.086(5) Uani 0.675(2) 1 d D U P A 1
H23A H 0.3267 0.5784 0.0237 0.103 Uiso 0.675(2) 1 calc R U P A 1
H23B H 0.2679 0.5245 0.0122 0.103 Uiso 0.675(2) 1 calc R U P A 1
C24 C 0.3380(12) 0.5021(8) 0.0955(11) 0.075(5) Uani 0.675(2) 1 d D U P A 1
H24A H 0.3695 0.5310 0.1244 0.090 Uiso 0.675(2) 1 calc R U P A 1
H24B H 0.2963 0.4940 0.1275 0.090 Uiso 0.675(2) 1 calc R U P A 1
C21' C 0.4110(16) 0.4973(15) 0.052(3) 0.073(7) Uani 0.325(2) 1 d D U P A 2
H21C H 0.4567 0.4843 0.0311 0.088 Uiso 0.325(2) 1 calc R U P A 2
H21D H 0.4185 0.5282 0.0949 0.088 Uiso 0.325(2) 1 calc R U P A 2
C22' C 0.3660(18) 0.5264(19) -0.010(2) 0.064(6) Uani 0.325(2) 1 d D U P A 2
H22C H 0.3771 0.5088 -0.0621 0.077 Uiso 0.325(2) 1 calc R U P A 2
H22D H 0.3697 0.5738 -0.0116 0.077 Uiso 0.325(2) 1 calc R U P A 2
C23' C 0.2955(17) 0.5044(18) 0.018(3) 0.064(6) Uani 0.325(2) 1 d D U P A 2
H23C H 0.2776 0.5347 0.0575 0.077 Uiso 0.325(2) 1 calc R U P A 2
H23D H 0.2621 0.5031 -0.0254 0.077 Uiso 0.325(2) 1 calc R U P A 2
C24' C 0.3029(10) 0.4391(17) 0.053(2) 0.067(7) Uani 0.325(2) 1 d D U P A 2
H24C H 0.2702 0.4323 0.0959 0.080 Uiso 0.325(2) 1 calc R U P A 2
H24D H 0.2964 0.4049 0.0135 0.080 Uiso 0.325(2) 1 calc R U P A 2
O29 O 0.5094(10) 0.2290(9) 0.6911(10) 0.106(3) Uani 0.675(2) 1 d D U P A 1
C41 C 0.4691(15) 0.2757(12) 0.7253(12) 0.106(3) Uani 0.675(2) 1 d D U P A 1
H41A H 0.4215 0.2741 0.7037 0.127 Uiso 0.675(2) 1 calc R U P A 1
H41B H 0.4888 0.3186 0.7140 0.127 Uiso 0.675(2) 1 calc R U P A 1
C42 C 0.4665(15) 0.2657(14) 0.8097(13) 0.106(3) Uani 0.675(2) 1 d D U P A 1
H42A H 0.4246 0.2413 0.8254 0.127 Uiso 0.675(2) 1 calc R U P A 1
H42B H 0.4681 0.3069 0.8383 0.127 Uiso 0.675(2) 1 calc R U P A 1
C43 C 0.5315(15) 0.2274(13) 0.8209(13) 0.106(3) Uani 0.675(2) 1 d D U P A 1
H43A H 0.5723 0.2559 0.8269 0.127 Uiso 0.675(2) 1 calc R U P A 1
H43B H 0.5278 0.1995 0.8671 0.127 Uiso 0.675(2) 1 calc R U P A 1
C44 C 0.5373(16) 0.1881(12) 0.7489(13) 0.106(3) Uani 0.675(2) 1 d D U P A 1
H44A H 0.5863 0.1772 0.7377 0.127 Uiso 0.675(2) 1 calc R U P A 1
H44B H 0.5100 0.1479 0.7533 0.127 Uiso 0.675(2) 1 calc R U P A 1
O29' O 0.4630(16) 0.2973(15) 0.8965(18) 0.106(3) Uani 0.325(2) 1 d DG U P A 2
C41' C 0.486(2) 0.2726(19) 0.9667(16) 0.106(3) Uani 0.325(2) 1 d DG U P A 2
H41C H 0.4524 0.2406 0.9869 0.127 Uiso 0.325(2) 1 calc R U P A 2
H41D H 0.4911 0.3074 1.0052 0.127 Uiso 0.325(2) 1 calc R U P A 2
C42' C 0.554(2) 0.242(2) 0.950(2) 0.106(3) Uani 0.325(2) 1 d DG U P A 2
H42C H 0.5645 0.2069 0.9878 0.127 Uiso 0.325(2) 1 calc R U P A 2
H42D H 0.5927 0.2735 0.9516 0.127 Uiso 0.325(2) 1 calc R U P A 2
C43' C 0.543(2) 0.2159(18) 0.871(2) 0.106(3) Uani 0.325(2) 1 d DG U P A 2
H43C H 0.5874 0.2111 0.8424 0.127 Uiso 0.325(2) 1 calc R U P A 2
H43D H 0.5188 0.1739 0.8720 0.127 Uiso 0.325(2) 1 calc R U P A 2
C44' C 0.498(2) 0.2666(19) 0.8347(16) 0.106(3) Uani 0.325(2) 1 d DG U P A 2
H44C H 0.5273 0.2979 0.8061 0.127 Uiso 0.325(2) 1 calc R U P A 2
H44D H 0.4648 0.2470 0.7983 0.127 Uiso 0.325(2) 1 calc R U P 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 '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_publ_flag
O8 Zn1 O10 94.0(4) y
O8 Zn1 O12 168.8(3) y
O10 Zn1 O12 87.0(5) y
O8 Zn1 O14 86.9(4) y
O10 Zn1 O14 171.2(3) y
O12 Zn1 O14 90.4(5) y
O8 Zn1 O7 85.8(3) y
O10 Zn1 O7 85.9(3) y
O12 Zn1 O7 83.2(3) y
O14 Zn1 O7 85.4(3) y
O8 Zn1 O1 95.7(3) y
O10 Zn1 O1 95.0(3) y
O12 Zn1 O1 95.2(3) y
O14 Zn1 O1 93.6(3) y
O7 Zn1 O1 178.2(3) y
O21 Zn2 O25 170.2(3) y
O21 Zn2 O19 91.1(5) y
O25 Zn2 O19 88.4(5) y
O21 Zn2 O23 87.6(5) y
O25 Zn2 O23 91.3(5) y
O19 Zn2 O23 170.5(3) y
O21 Zn2 O18 84.0(3) y
O25 Zn2 O18 86.2(3) y
O19 Zn2 O18 85.7(3) y
O23 Zn2 O18 84.8(3) y
O21 Zn2 O6 94.7(3) y
O25 Zn2 O6 95.1(3) y
O19 Zn2 O6 95.2(3) y
O23 Zn2 O6 94.3(3) y
O18 Zn2 O6 178.5(3) y
Ti2' O1 Ti1' 125.6(4) ?
Ti1 O1 Ti2 123.8(3) ?
Ti2' O1 Zn1 116.4(4) ?
Ti1 O1 Zn1 118.2(3) ?
Ti1' O1 Zn1 117.8(3) ?
Ti2 O1 Zn1 118.0(3) ?
Ti1' O2 Ti4' 135.2(5) ?
Ti1 O2 Ti3 131.4(4) ?
Ti2' O3 Ti4' 135.3(4) ?
Ti1 O3 Ti4 133.3(4) ?
Ti3 O4 Ti2 135.9(4) ?
Ti3' O4 Ti1' 134.0(4) ?
Ti2 O5 Ti4 135.3(4) ?
Ti3' O5 Ti2' 131.0(4) ?
Ti3 O6 Ti4 125.3(4) ?
Ti3' O6 Ti4' 123.5(4) ?
Ti3' O6 Zn2 119.2(4) ?
Ti3 O6 Zn2 117.5(3) ?
Ti4 O6 Zn2 117.2(3) ?
Ti4' O6 Zn2 117.2(3) ?
C5' O8 Zn1 128.2(10) ?
C5 O8 Zn1 126.4(7) ?
C7' O10 Zn1 136.1(10) ?
C7 O10 Zn1 127.7(7) ?
C9' O12 Zn1 129.3(10) ?
C9 O12 Zn1 130.2(7) ?
C11 O14 Zn1 129.0(8) ?
C11' O14 Zn1 132.4(11) ?
C25 O19 Zn2 130.1(8) ?
C25' O19 Zn2 129.7(10) ?
C27 O21 Zn2 130.0(7) ?
C27' O21 Zn2 132.9(10) ?
C29 O23 Zn2 131.4(7) ?
C29' O23 Zn2 130.6(10) ?
C31' O25 Zn2 132.2(10) ?
C31 O25 Zn2 132.4(8) ?
O2 Ti1 O3 95.9(3) y
O2 Ti1 O1 99.7(3) y
O3 Ti1 O1 99.0(3) y
O2 Ti1 O9 88.5(4) y
O3 Ti1 O9 166.4(4) y
O1 Ti1 O9 92.9(3) y
O2 Ti1 O11 166.8(4) y
O3 Ti1 O11 87.2(4) y
O1 Ti1 O11 92.4(3) y
O9 Ti1 O11 85.8(5) y
O2 Ti1 O16 89.1(4) y
O3 Ti1 O16 86.8(4) y
O1 Ti1 O16 168.8(4) y
O9 Ti1 O16 80.5(4) y
O11 Ti1 O16 78.2(4) y
O2 Ti1 Ti3 24.5(2) ?
O3 Ti1 Ti3 79.5(2) ?
O1 Ti1 Ti3 84.5(2) ?
O9 Ti1 Ti3 108.4(3) ?
O11 Ti1 Ti3 165.6(3) ?
O16 Ti1 Ti3 106.1(3) ?
O2 Ti1 Ti2 80.9(2) ?
O3 Ti1 Ti2 79.8(2) ?
O1 Ti1 Ti2 28.5(2) ?
O9 Ti1 Ti2 113.6(3) ?
O11 Ti1 Ti2 112.3(3) ?
O16 Ti1 Ti2 162.3(3) ?
Ti3 Ti1 Ti2 60.25(7) ?
O2 Ti1 Ti4 81.0(2) ?
O3 Ti1 Ti4 23.4(2) ?
O1 Ti1 Ti4 83.8(2) ?
O9 Ti1 Ti4 168.3(3) ?
O11 Ti1 Ti4 105.5(3) ?
O16 Ti1 Ti4 104.5(3) ?
Ti3 Ti1 Ti4 60.22(7) ?
Ti2 Ti1 Ti4 59.71(7) ?
O5 Ti2 O4 94.8(3) y
O5 Ti2 O1 97.6(3) y
O4 Ti2 O1 96.1(3) y
O5 Ti2 O15 168.5(4) y
O4 Ti2 O15 89.9(4) y
O1 Ti2 O15 92.3(3) y
O5 Ti2 O13 89.3(4) y
O4 Ti2 O13 167.7(3) y
O1 Ti2 O13 94.8(3) y
O15 Ti2 O13 84.1(5) y
O5 Ti2 O17 89.6(4) y
O4 Ti2 O17 89.4(4) y
O1 Ti2 O17 170.6(4) y
O15 Ti2 O17 80.0(4) y
O13 Ti2 O17 79.0(4) y
O5 Ti2 Ti4 22.5(2) ?
O4 Ti2 Ti4 79.0(2) ?
O1 Ti2 Ti4 83.5(2) ?
O15 Ti2 Ti4 167.6(4) ?
O13 Ti2 Ti4 107.9(3) ?
O17 Ti2 Ti4 105.2(3) ?
O5 Ti2 Ti1 79.0(2) ?
O4 Ti2 Ti1 77.4(2) ?
O1 Ti2 Ti1 27.69(18) ?
O15 Ti2 Ti1 112.2(3) ?
O13 Ti2 Ti1 114.8(3) ?
O17 Ti2 Ti1 161.6(3) ?
Ti4 Ti2 Ti1 60.18(7) ?
O5 Ti2 Ti3 79.3(2) ?
O4 Ti2 Ti3 21.73(19) ?
O1 Ti2 Ti3 83.2(2) ?
O15 Ti2 Ti3 107.8(4) ?
O13 Ti2 Ti3 168.0(3) ?
O17 Ti2 Ti3 104.3(3) ?
Ti4 Ti2 Ti3 60.19(7) ?
Ti1 Ti2 Ti3 59.70(7) ?
O4 Ti3 O2 94.3(3) y
O4 Ti3 O6 98.4(3) y
O2 Ti3 O6 98.4(3) y
O4 Ti3 O22 167.1(3) y
O2 Ti3 O22 89.0(4) y
O6 Ti3 O22 93.5(3) y
O4 Ti3 O20 89.6(4) y
O2 Ti3 O20 167.1(4) y
O6 Ti3 O20 93.1(4) y
O22 Ti3 O20 84.6(5) y
O4 Ti3 O27 88.9(4) y
O2 Ti3 O27 88.1(4) y
O6 Ti3 O27 169.8(4) y
O22 Ti3 O27 78.7(4) y
O20 Ti3 O27 79.7(4) y
O4 Ti3 Ti1 78.3(2) ?
O2 Ti3 Ti1 24.1(2) ?
O6 Ti3 Ti1 83.1(2) ?
O22 Ti3 Ti1 108.4(3) ?
O20 Ti3 Ti1 166.6(3) ?
O27 Ti3 Ti1 105.5(3) ?
O4 Ti3 Ti4 79.0(2) ?
O2 Ti3 Ti4 80.6(2) ?
O6 Ti3 Ti4 27.5(2) ?
O22 Ti3 Ti4 113.9(2) ?
O20 Ti3 Ti4 112.2(3) ?
O27 Ti3 Ti4 162.7(3) ?
Ti1 Ti3 Ti4 60.10(7) ?
O4 Ti3 Ti2 22.4(2) ?
O2 Ti3 Ti2 80.4(2) ?
O6 Ti3 Ti2 83.2(2) ?
O22 Ti3 Ti2 168.3(3) ?
O20 Ti3 Ti2 106.8(3) ?
O27 Ti3 Ti2 105.7(3) ?
Ti1 Ti3 Ti2 60.06(7) ?
Ti4 Ti3 Ti2 59.61(7) ?
O5 Ti4 O3 95.1(3) y
O5 Ti4 O6 98.0(3) y
O3 Ti4 O6 96.3(3) y
O5 Ti4 O24 167.2(3) y
O3 Ti4 O24 89.4(4) y
O6 Ti4 O24 93.4(3) y
O5 Ti4 O26 90.6(4) y
O3 Ti4 O26 167.5(3) y
O6 Ti4 O26 93.9(3) y
O24 Ti4 O26 82.8(4) y
O5 Ti4 O28 88.1(4) y
O3 Ti4 O28 87.2(4) y
O6 Ti4 O28 172.6(4) y
O24 Ti4 O28 80.2(4) y
O26 Ti4 O28 81.8(4) y
O5 Ti4 Ti2 22.2(2) ?
O3 Ti4 Ti2 80.1(2) ?
O6 Ti4 Ti2 83.4(2) ?
O24 Ti4 Ti2 168.6(3) ?
O26 Ti4 Ti2 108.2(3) ?
O28 Ti4 Ti2 103.6(3) ?
O5 Ti4 Ti1 78.8(2) ?
O3 Ti4 Ti1 23.3(2) ?
O6 Ti4 Ti1 82.3(2) ?
O24 Ti4 Ti1 108.7(3) ?
O26 Ti4 Ti1 168.0(3) ?
O28 Ti4 Ti1 103.0(3) ?
Ti2 Ti4 Ti1 60.12(7) ?
O5 Ti4 Ti3 79.1(2) ?
O3 Ti4 Ti3 78.9(2) ?
O6 Ti4 Ti3 27.1(2) ?
O24 Ti4 Ti3 113.6(3) ?
O26 Ti4 Ti3 113.2(3) ?
O28 Ti4 Ti3 160.0(3) ?
Ti2 Ti4 Ti3 60.20(7) ?
Ti1 Ti4 Ti3 59.68(7) ?
C5 O9 Ti1 135.7(8) ?
O8 C5 O9 132.4(10) ?
O8 C5 C6 111.6(8) ?
O9 C5 C6 115.0(9) ?
F1 C6 F3 109.5 ?
F1 C6 F2 109.5 ?
F3 C6 F2 109.5 ?
F1 C6 C5 109.2(8) ?
F3 C6 C5 109.6(8) ?
F2 C6 C5 109.6(8) ?
C7 O11 Ti1 137.0(8) ?
O10 C7 O11 130.5(10) ?
O10 C7 C8 114.2(8) ?
O11 C7 C8 115.3(8) ?
F5 C8 F6 109.5 ?
F5 C8 F4 109.5 ?
F6 C8 F4 109.5 ?
F5 C8 C7 110.2(8) ?
F6 C8 C7 107.0(7) ?
F4 C8 C7 111.2(7) ?
C9 O13 Ti2 133.5(8) ?
O12 C9 O13 131.9(10) ?
O12 C9 C10 115.5(8) ?
O13 C9 C10 112.5(8) ?
F7 C10 F9 109.5 ?
F7 C10 F8 109.5 ?
F9 C10 F8 109.5 ?
F7 C10 C9 105.9(8) ?
F9 C10 C9 112.4(9) ?
F8 C10 C9 110.0(7) ?
C11 O15 Ti2 134.3(8) ?
O14 C11 O15 130.3(11) ?
O14 C11 C12 113.5(9) ?
O15 C11 C12 115.4(9) ?
F10 C12 F11 109.5 ?
F10 C12 F12 109.5 ?
F11 C12 F12 109.5 ?
F10 C12 C11 109.1(10) ?
F11 C12 C11 111.3(11) ?
F12 C12 C11 108.0(8) ?
C25 O20 Ti3 135.8(8) ?
O19 C25 O20 129.3(11) ?
O19 C25 C26 117.6(9) ?
O20 C25 C26 112.9(9) ?
F15 C26 F13 109.5 ?
F15 C26 F14 109.5 ?
F13 C26 F14 109.5 ?
F15 C26 C25 108.2(9) ?
F13 C26 C25 110.8(8) ?
F14 C26 C25 109.4(8) ?
C27 O22 Ti3 136.6(8) ?
O21 C27 O22 129.1(10) ?
O21 C27 C28 114.4(8) ?
O22 C27 C28 116.1(9) ?
F18 C28 F17 109.5 ?
F18 C28 F16 109.5 ?
F17 C28 F16 109.5 ?
F18 C28 C27 105.7(9) ?
F17 C28 C27 112.7(7) ?
F16 C28 C27 109.9(9) ?
C29 O24 Ti4 137.2(7) ?
O23 C29 O24 127.5(10) ?
O23 C29 C30 118.1(9) ?
O24 C29 C30 113.0(8) ?
F21 C30 F19 109.5 ?
F21 C30 F20 109.5 ?
F19 C30 F20 109.5 ?
F21 C30 C29 109.3(8) ?
F19 C30 C29 107.7(9) ?
F20 C30 C29 111.5(8) ?
C31 O26 Ti4 136.3(8) ?
O25 C31 O26 127.3(10) ?
O25 C31 C32 118.4(9) ?
O26 C31 C32 113.9(9) ?
F24 C32 F23 109.5 ?
F24 C32 F22 109.5 ?
F23 C32 F22 109.5 ?
F24 C32 C31 106.1(8) ?
F23 C32 C31 106.9(7) ?
F22 C32 C31 115.2(9) ?
C13 O16 C16 109.8 ?
C13 O16 Ti1 131.6(7) ?
C16 O16 Ti1 117.1(7) ?
O16 C13 C14 106.0 ?
O16 C13 H13A 110.5 ?
C14 C13 H13A 110.5 ?
O16 C13 H13B 110.5 ?
C14 C13 H13B 110.5 ?
H13A C13 H13B 108.7 ?
C13 C14 C15 101.4 ?
C13 C14 H14A 111.5 ?
C15 C14 H14A 111.5 ?
C13 C14 H14B 111.5 ?
C15 C14 H14B 111.5 ?
H14A C14 H14B 109.3 ?
C16 C15 C14 102.3 ?
C16 C15 H15A 111.3 ?
C14 C15 H15A 111.3 ?
C16 C15 H15B 111.3 ?
C14 C15 H15B 111.3 ?
H15A C15 H15B 109.2 ?
O16 C16 C15 106.3 ?
O16 C16 H16A 110.5 ?
C15 C16 H16A 110.5 ?
O16 C16 H16B 110.5 ?
C15 C16 H16B 110.5 ?
H16A C16 H16B 108.7 ?
C17 O17 C20 109.8 ?
C17 O17 Ti2 130.3(7) ?
C20 O17 Ti2 117.7(7) ?
O17 C17 C18 106.0 ?
O17 C17 H17A 110.5 ?
C18 C17 H17A 110.5 ?
O17 C17 H17B 110.5 ?
C18 C17 H17B 110.5 ?
H17A C17 H17B 108.7 ?
C17 C18 C19 101.4 ?
C17 C18 H18A 111.5 ?
C19 C18 H18A 111.5 ?
C17 C18 H18B 111.5 ?
C19 C18 H18B 111.5 ?
H18A C18 H18B 109.3 ?
C20 C19 C18 102.3 ?
C20 C19 H19A 111.3 ?
C18 C19 H19A 111.3 ?
C20 C19 H19B 111.3 ?
C18 C19 H19B 111.3 ?
H19A C19 H19B 109.2 ?
O17 C20 C19 106.3 ?
O17 C20 H20A 110.5 ?
C19 C20 H20A 110.5 ?
O17 C20 H20B 110.5 ?
C19 C20 H20B 110.5 ?
H20A C20 H20B 108.7 ?
C36 O27 C33 108.2(11) ?
C36 O27 Ti3 131.2(9) ?
C33 O27 Ti3 118.2(9) ?
C34 C33 O27 109.7(13) ?
C34 C33 H33A 109.7 ?
O27 C33 H33A 109.7 ?
C34 C33 H33B 109.7 ?
O27 C33 H33B 109.7 ?
H33A C33 H33B 108.2 ?
C33 C34 C35 106.1(13) ?
C33 C34 H34A 110.5 ?
C35 C34 H34A 110.5 ?
C33 C34 H34B 110.5 ?
C35 C34 H34B 110.5 ?
H34A C34 H34B 108.7 ?
C36 C35 C34 105.6(13) ?
C36 C35 H35A 110.6 ?
C34 C35 H35A 110.6 ?
C36 C35 H35B 110.6 ?
C34 C35 H35B 110.6 ?
H35A C35 H35B 108.8 ?
O27 C36 C35 106.2(12) ?
O27 C36 H36A 110.5 ?
C35 C36 H36A 110.5 ?
O27 C36 H36B 110.5 ?
C35 C36 H36B 110.5 ?
H36A C36 H36B 108.7 ?
C37 O28 C40 108.3(14) ?
C37 O28 Ti4 122.3(10) ?
C40 O28 Ti4 128.3(10) ?
O28 C37 C38 111.0(17) ?
O28 C37 H37A 109.4 ?
C38 C37 H37A 109.4 ?
O28 C37 H37B 109.4 ?
C38 C37 H37B 109.4 ?
H37A C37 H37B 108.0 ?
C39 C38 C37 104.2(15) ?
C39 C38 H38A 110.9 ?
C37 C38 H38A 110.9 ?
C39 C38 H38B 110.9 ?
C37 C38 H38B 110.9 ?
H38A C38 H38B 108.9 ?
C40 C39 C38 110.2(13) ?
C40 C39 H39A 109.6 ?
C38 C39 H39A 109.6 ?
C40 C39 H39B 109.6 ?
C38 C39 H39B 109.6 ?
H39A C39 H39B 108.1 ?
C39 C40 O28 104.9(13) ?
C39 C40 H40A 110.8 ?
O28 C40 H40A 110.8 ?
C39 C40 H40B 110.8 ?
O28 C40 H40B 110.8 ?
H40A C40 H40B 108.8 ?
O2 Ti1' O4 92.6(4) ?
O2 Ti1' O1 99.9(4) ?
O4 Ti1' O1 95.7(4) ?
O2 Ti1' O15' 167.3(8) ?
O4 Ti1' O15' 89.3(9) ?
O1 Ti1' O15' 92.4(7) ?
O2 Ti1' O9' 88.5(8) ?
O4 Ti1' O9' 167.5(8) ?
O1 Ti1' O9' 96.3(6) ?
O15' Ti1' O9' 87.0(11) ?
O2 Ti1' O27' 85.0(8) ?
O4 Ti1' O27' 88.1(7) ?
O1 Ti1' O27' 173.6(5) ?
O15' Ti1' O27' 82.5(10) ?
O9' Ti1' O27' 79.6(9) ?
O2 Ti1' Ti4' 22.6(3) ?
O4 Ti1' Ti4' 78.6(3) ?
O1 Ti1' Ti4' 83.7(3) ?
O15' Ti1' Ti4' 166.8(9) ?
O9' Ti1' Ti4' 105.9(8) ?
O27' Ti1' Ti4' 102.1(6) ?
O2 Ti1' Ti2' 79.8(3) ?
O4 Ti1' Ti2' 78.9(3) ?
O1 Ti1' Ti2' 27.0(2) ?
O15' Ti1' Ti2' 112.9(7) ?
O9' Ti1' Ti2' 113.5(7) ?
O27' Ti1' Ti2' 159.4(4) ?
Ti4' Ti1' Ti2' 59.95(17) ?
O2 Ti1' Ti3' 78.2(3) ?
O4 Ti1' Ti3' 22.2(2) ?
O1 Ti1' Ti3' 81.7(3) ?
O15' Ti1' Ti3' 106.9(8) ?
O9' Ti1' Ti3' 166.0(8) ?
O27' Ti1' Ti3' 103.4(5) ?
Ti4' Ti1' Ti3' 60.11(16) ?
Ti2' Ti1' Ti3' 59.99(17) ?
O3 Ti2' O1 100.1(4) ?
O3 Ti2' O5 94.2(4) ?
O1 Ti2' O5 97.0(4) ?
O3 Ti2' O11' 93.3(8) ?
O1 Ti2' O11' 94.8(6) ?
O5 Ti2' O11' 164.6(7) ?
O3 Ti2' O28' 88.8(11) ?
O1 Ti2' O28' 169.5(9) ?
O5 Ti2' O28' 87.8(10) ?
O11' Ti2' O28' 78.9(11) ?
O3 Ti2' O13' 165.3(6) ?
O1 Ti2' O13' 94.4(6) ?
O5 Ti2' O13' 85.8(7) ?
O11' Ti2' O13' 83.6(10) ?
O28' Ti2' O13' 76.6(12) ?
O3 Ti2' Ti4' 22.4(3) ?
O1 Ti2' Ti4' 84.1(3) ?
O5 Ti2' Ti4' 80.6(3) ?
O11' Ti2' Ti4' 110.4(7) ?
O28' Ti2' Ti4' 105.9(10) ?
O13' Ti2' Ti4' 166.1(7) ?
O3 Ti2' Ti1' 79.7(3) ?
O1 Ti2' Ti1' 27.4(2) ?
O5 Ti2' Ti1' 80.6(3) ?
O11' Ti2' Ti1' 114.0(6) ?
O28' Ti2' Ti1' 162.9(8) ?
O13' Ti2' Ti1' 114.7(6) ?
Ti4' Ti2' Ti1' 60.01(17) ?
O3 Ti2' Ti3' 78.2(3) ?
O1 Ti2' Ti3' 82.3(3) ?
O5 Ti2' Ti3' 24.1(2) ?
O11' Ti2' Ti3' 170.3(7) ?
O28' Ti2' Ti3' 105.2(9) ?
O13' Ti2' Ti3' 105.8(7) ?
Ti4' Ti2' Ti3' 60.22(16) ?
Ti1' Ti2' Ti3' 60.28(17) ?
O4 Ti3' O5 96.6(4) ?
O4 Ti3' O6 99.3(4) ?
O5 Ti3' O6 99.2(4) ?
O4 Ti3' O20' 88.9(7) ?
O5 Ti3' O20' 166.5(7) ?
O6 Ti3' O20' 92.1(6) ?
O4 Ti3' O26' 167.7(8) ?
O5 Ti3' O26' 87.5(7) ?
O6 Ti3' O26' 91.5(7) ?
O20' Ti3' O26' 84.7(10) ?
O4 Ti3' O17' 83.4(7) ?
O5 Ti3' O17' 86.3(7) ?
O6 Ti3' O17' 173.6(8) ?
O20' Ti3' O17' 82.0(9) ?
O26' Ti3' O17' 85.4(9) ?
O4 Ti3' Ti2' 80.0(3) ?
O5 Ti3' Ti2' 24.9(3) ?
O6 Ti3' Ti2' 83.7(3) ?
O20' Ti3' Ti2' 167.3(8) ?
O26' Ti3' Ti2' 107.3(7) ?
O17' Ti3' Ti2' 102.6(7) ?
O4 Ti3' Ti4' 79.5(3) ?
O5 Ti3' Ti4' 80.8(3) ?
O6 Ti3' Ti4' 28.8(2) ?
O20' Ti3' Ti4' 112.4(6) ?
O26' Ti3' Ti4' 112.6(7) ?
O17' Ti3' Ti4' 157.2(7) ?
Ti2' Ti3' Ti4' 59.71(16) ?
O4 Ti3' Ti1' 23.8(3) ?
O5 Ti3' Ti1' 80.7(3) ?
O6 Ti3' Ti1' 84.5(3) ?
O20' Ti3' Ti1' 108.0(7) ?
O26' Ti3' Ti1' 166.7(7) ?
O17' Ti3' Ti1' 99.8(7) ?
Ti2' Ti3' Ti1' 59.72(16) ?
Ti4' Ti3' Ti1' 59.66(16) ?
O3 Ti4' O2 96.2(4) ?
O3 Ti4' O6 95.6(4) ?
O2 Ti4' O6 97.1(4) ?
O3 Ti4' O22' 166.6(9) ?
O2 Ti4' O22' 91.6(10) ?
O6 Ti4' O22' 94.2(7) ?
O3 Ti4' O24' 87.3(9) ?
O2 Ti4' O24' 169.2(9) ?
O6 Ti4' O24' 92.7(8) ?
O22' Ti4' O24' 83.1(13) ?
O3 Ti4' O16' 87.8(7) ?
O2 Ti4' O16' 90.4(7) ?
O6 Ti4' O16' 171.4(7) ?
O22' Ti4' O16' 81.2(9) ?
O24' Ti4' O16' 79.5(10) ?
O3 Ti4' Ti2' 22.2(2) ?
O2 Ti4' Ti2' 79.6(3) ?
O6 Ti4' Ti2' 83.1(3) ?
O22' Ti4' Ti2' 170.4(10) ?
O24' Ti4' Ti2' 106.2(9) ?
O16' Ti4' Ti2' 102.5(6) ?
O3 Ti4' Ti1' 79.6(3) ?
O2 Ti4' Ti1' 22.3(2) ?
O6 Ti4' Ti1' 84.1(3) ?
O22' Ti4' Ti1' 110.6(10) ?
O24' Ti4' Ti1' 166.1(9) ?
O16' Ti4' Ti1' 104.4(6) ?
Ti2' Ti4' Ti1' 60.04(16) ?
O3 Ti4' Ti3' 77.9(3) ?
O2 Ti4' Ti3' 78.1(3) ?
O6 Ti4' Ti3' 27.7(2) ?
O22' Ti4' Ti3' 114.5(7) ?
O24' Ti4' Ti3' 112.7(8) ?
O16' Ti4' Ti3' 160.4(6) ?
Ti2' Ti4' Ti3' 60.07(16) ?
Ti1' Ti4' Ti3' 60.24(16) ?
C5' O9' Ti1' 128.0(16) ?
O8 C5' O9' 136.6(17) ?
O8 C5' C6' 115.5(12) ?
O9' C5' C6' 107.6(14) ?
F1' C6' F2' 109.5 ?
F1' C6' F3' 109.5 ?
F2' C6' F3' 109.5 ?
F1' C6' C5' 98.1(14) ?
F2' C6' C5' 109.4(16) ?
F3' C6' C5' 120.1(19) ?
C7' O11' Ti2' 142.2(16) ?
O10 C7' O11' 118.0(17) ?
O10 C7' C8' 117.9(13) ?
O11' C7' C8' 124.1(15) ?
F5' C8' F6' 109.5 ?
F5' C8' F4' 109.5 ?
F6' C8' F4' 109.5 ?
F5' C8' C7' 115.9(12) ?
F6' C8' C7' 100.1(11) ?
F4' C8' C7' 112.0(13) ?
C9' O13' Ti2' 132.5(16) ?
O12 C9' O13' 131.5(17) ?
O12 C9' C10' 109.2(12) ?
O13' C9' C10' 119.3(14) ?
F9' C10' F8' 109.5 ?
F9' C10' F7' 109.5 ?
F8' C10' F7' 109.5 ?
F9' C10' C9' 112.4(15) ?
F8' C10' C9' 102.6(14) ?
F7' C10' C9' 113.2(13) ?
C11' O15' Ti1' 139(2) ?
O14 C11' O15' 125(2) ?
O14 C11' C12' 117.1(16) ?
O15' C11' C12' 117.7(16) ?
F10' C12' F11' 109.5 ?
F10' C12' F12' 109.5 ?
F11' C12' F12' 109.5 ?
F10' C12' C11' 118.7(15) ?
F11' C12' C11' 102.8(15) ?
F12' C12' C11' 106.5(14) ?
C25' O20' Ti3' 136.8(16) ?
O19 C25' O20' 128.0(17) ?
O19 C25' C26' 116.8(14) ?
O20' C25' C26' 115.3(14) ?
F14' C26' F13' 109.5 ?
F14' C26' F15' 109.5 ?
F13' C26' F15' 109.5 ?
F14' C26' C25' 113.0(14) ?
F13' C26' C25' 106.1(13) ?
F15' C26' C25' 109.3(14) ?
C27' O22' Ti4' 137(2) ?
O21 C27' O22' 127(2) ?
O21 C27' C28' 117.9(14) ?
O22' C27' C28' 115.0(16) ?
F18' C28' F16' 109.5 ?
F18' C28' F17' 109.5 ?
F16' C28' F17' 109.5 ?
F18' C28' C27' 114.9(17) ?
F16' C28' C27' 104.8(15) ?
F17' C28' C27' 108.5(15) ?
C29' O24' Ti4' 136(2) ?
O23 C29' O24' 130(2) ?
O23 C29' C30' 114.8(15) ?
O24' C29' C30' 114.8(17) ?
F19' C30' F20' 109.5 ?
F19' C30' F21' 109.5 ?
F20' C30' F21' 109.5 ?
F19' C30' C29' 120.2(13) ?
F20' C30' C29' 112.9(15) ?
F21' C30' C29' 93.9(14) ?
C31' O26' Ti3' 138.4(17) ?
O25 C31' O26' 126.0(17) ?
O25 C31' C32' 114.5(13) ?
O26' C31' C32' 119.5(15) ?
F22' C32' F23' 109.5 ?
F22' C32' F24' 109.5 ?
F23' C32' F24' 109.5 ?
F22' C32' C31' 115.9(13) ?
F23' C32' C31' 92.3(11) ?
F24' C32' C31' 118.6(13) ?
C13' O16' C16' 109.8 ?
C13' O16' Ti4' 124.5(8) ?
C16' O16' Ti4' 125.2(7) ?
O16' C13' C14' 106.0 ?
O16' C13' H13C 110.5 ?
C14' C13' H13C 110.5 ?
O16' C13' H13D 110.5 ?
C14' C13' H13D 110.5 ?
H13C C13' H13D 108.7 ?
C13' C14' C15' 101.4 ?
C13' C14' H14C 111.5 ?
C15' C14' H14C 111.5 ?
C13' C14' H14D 111.5 ?
C15' C14' H14D 111.5 ?
H14C C14' H14D 109.3 ?
C16' C15' C14' 102.3 ?
C16' C15' H15C 111.3 ?
C14' C15' H15C 111.3 ?
C16' C15' H15D 111.3 ?
C14' C15' H15D 111.3 ?
H15C C15' H15D 109.2 ?
O16' C16' C15' 106.3 ?
O16' C16' H16C 110.5 ?
C15' C16' H16C 110.5 ?
O16' C16' H16D 110.5 ?
C15' C16' H16D 110.5 ?
H16C C16' H16D 108.7 ?
C20' O17' C17' 115.9(17) ?
C20' O17' Ti3' 120.1(14) ?
C17' O17' Ti3' 123.7(15) ?
O17' C17' C18' 103.7(18) ?
O17' C17' H17C 111.0 ?
C18' C17' H17C 111.0 ?
O17' C17' H17D 111.0 ?
C18' C17' H17D 111.0 ?
H17C C17' H17D 109.0 ?
C17' C18' C19' 106.0(14) ?
C17' C18' H18C 110.5 ?
C19' C18' H18C 110.5 ?
C17' C18' H18D 110.5 ?
C19' C18' H18D 110.5 ?
H18C C18' H18D 108.7 ?
C20' C19' C18' 102.3 ?
C20' C19' H19C 111.3 ?
C18' C19' H19C 111.3 ?
C20' C19' H19D 111.3 ?
C18' C19' H19D 111.3 ?
H19C C19' H19D 109.2 ?
O17' C20' C19' 104.2(10) ?
O17' C20' H20C 110.9 ?
C19' C20' H20C 110.9 ?
O17' C20' H20D 110.9 ?
C19' C20' H20D 110.9 ?
H20C C20' H20D 108.9 ?
C33' O27' C36' 109.8 ?
C33' O27' Ti1' 123.9(7) ?
C36' O27' Ti1' 122.8(6) ?
O27' C33' C34' 106.0 ?
O27' C33' H33C 110.5 ?
C34' C33' H33C 110.5 ?
O27' C33' H33D 110.5 ?
C34' C33' H33D 110.5 ?
H33C C33' H33D 108.7 ?
C33' C34' C35' 101.4 ?
C33' C34' H34C 111.5 ?
C35' C34' H34C 111.5 ?
C33' C34' H34D 111.5 ?
C35' C34' H34D 111.5 ?
H34C C34' H34D 109.3 ?
C36' C35' C34' 102.3 ?
C36' C35' H35C 111.3 ?
C34' C35' H35C 111.3 ?
C36' C35' H35D 111.3 ?
C34' C35' H35D 111.3 ?
H35C C35' H35D 109.2 ?
O27' C36' C35' 106.3 ?
O27' C36' H36C 110.5 ?
C35' C36' H36C 110.5 ?
O27' C36' H36D 110.5 ?
C35' C36' H36D 110.5 ?
H36C C36' H36D 108.7 ?
C37' O28' C40' 108(2) ?
C37' O28' Ti2' 125(2) ?
C40' O28' Ti2' 127(2) ?
O28' C37' C38' 110(3) ?
O28' C37' H37C 109.7 ?
C38' C37' H37C 109.7 ?
O28' C37' H37D 109.7 ?
C38' C37' H37D 109.7 ?
H37C C37' H37D 108.2 ?
C39' C38' C37' 104(2) ?
C39' C38' H38C 111.0 ?
C37' C38' H38C 111.0 ?
C39' C38' H38D 111.0 ?
C37' C38' H38D 111.0 ?
H38C C38' H38D 109.0 ?
C38' C39' C40' 110(2) ?
C38' C39' H39C 109.6 ?
C40' C39' H39C 109.6 ?
C38' C39' H39D 109.6 ?
C40' C39' H39D 109.6 ?
H39C C39' H39D 108.1 ?
C39' C40' O28' 105(2) ?
C39' C40' H40C 110.7 ?
O28' C40' H40C 110.7 ?
C39' C40' H40D 110.7 ?
O28' C40' H40D 110.7 ?
H40C C40' H40D 108.8 ?
C1 O7 C4 109.8 ?
C4' O7 C1' 105.1(15) ?
C1 O7 Zn1 125.1(6) ?
C4 O7 Zn1 124.9(6) ?
C4' O7 Zn1 124.8(11) ?
C1' O7 Zn1 129.9(12) ?
O7 C1 C2 106.0 ?
O7 C1 H1A 110.5 ?
C2 C1 H1A 110.5 ?
O7 C1 H1B 110.5 ?
C2 C1 H1B 110.5 ?
H1A C1 H1B 108.7 ?
C1 C2 C3 101.4 ?
C1 C2 H2A 111.5 ?
C3 C2 H2A 111.5 ?
C1 C2 H2B 111.5 ?
C3 C2 H2B 111.5 ?
H2A C2 H2B 109.3 ?
C4 C3 C2 102.3 ?
C4 C3 H3A 111.3 ?
C2 C3 H3A 111.3 ?
C4 C3 H3B 111.3 ?
C2 C3 H3B 111.3 ?
H3A C3 H3B 109.2 ?
O7 C4 C3 106.3 ?
O7 C4 H4A 110.5 ?
C3 C4 H4A 110.5 ?
O7 C4 H4B 110.5 ?
C3 C4 H4B 110.5 ?
H4A C4 H4B 108.7 ?
O7 C1' C2' 103.1(18) ?
O7 C1' H1'1 111.1 ?
C2' C1' H1'1 111.1 ?
O7 C1' H1'2 111.1 ?
C2' C1' H1'2 111.1 ?
H1'1 C1' H1'2 109.1 ?
C3' C2' C1' 93(2) ?
C3' C2' H2'1 113.1 ?
C1' C2' H2'1 113.1 ?
C3' C2' H2'2 113.1 ?
C1' C2' H2'2 113.1 ?
H2'1 C2' H2'2 110.5 ?
C2' C3' C4' 96(2) ?
C2' C3' H3'1 112.5 ?
C4' C3' H3'1 112.5 ?
C2' C3' H3'2 112.5 ?
C4' C3' H3'2 112.5 ?
H3'1 C3' H3'2 110.0 ?
O7 C4' C3' 104.2(17) ?
O7 C4' H4'1 110.9 ?
C3' C4' H4'1 110.9 ?
O7 C4' H4'2 110.9 ?
C3' C4' H4'2 110.9 ?
H4'1 C4' H4'2 108.9 ?
C24' O18 C21' 115.2(18) ?
C21 O18 C24 108.6(12) ?
C24' O18 Zn2 123.2(13) ?
C21 O18 Zn2 123.8(8) ?
C21' O18 Zn2 121.3(13) ?
C24 O18 Zn2 126.7(9) ?
O18 C21 C22 109.3(14) ?
O18 C21 H21A 109.8 ?
C22 C21 H21A 109.8 ?
O18 C21 H21B 109.8 ?
C22 C21 H21B 109.8 ?
H21A C21 H21B 108.3 ?
C23 C22 C21 102.6(15) ?
C23 C22 H22A 111.2 ?
C21 C22 H22A 111.2 ?
C23 C22 H22B 111.2 ?
C21 C22 H22B 111.2 ?
H22A C22 H22B 109.2 ?
C24 C23 C22 107.9(15) ?
C24 C23 H23A 110.1 ?
C22 C23 H23A 110.1 ?
C24 C23 H23B 110.1 ?
C22 C23 H23B 110.1 ?
H23A C23 H23B 108.4 ?
O18 C24 C23 107.9(14) ?
O18 C24 H24A 110.1 ?
C23 C24 H24A 110.1 ?
O18 C24 H24B 110.1 ?
C23 C24 H24B 110.1 ?
H24A C24 H24B 108.4 ?
O18 C21' C22' 105(2) ?
O18 C21' H21C 110.8 ?
C22' C21' H21C 110.8 ?
O18 C21' H21D 110.8 ?
C22' C21' H21D 110.8 ?
H21C C21' H21D 108.9 ?
C21' C22' C23' 99(2) ?
C21' C22' H22C 112.0 ?
C23' C22' H22C 112.0 ?
C21' C22' H22D 112.0 ?
C23' C22' H22D 112.0 ?
H22C C22' H22D 109.6 ?
C24' C23' C22' 109(2) ?
C24' C23' H23C 110.0 ?
C22' C23' H23C 110.0 ?
C24' C23' H23D 110.0 ?
C22' C23' H23D 110.0 ?
H23C C23' H23D 108.3 ?
O18 C24' C23' 100(2) ?
O18 C24' H24C 111.8 ?
C23' C24' H24C 111.8 ?
O18 C24' H24D 111.8 ?
C23' C24' H24D 111.8 ?
H24C C24' H24D 109.5 ?
C41 O29 C44 109.5(16) ?
O29 C41 C42 110.1(17) ?
O29 C41 H41A 109.6 ?
C42 C41 H41A 109.6 ?
O29 C41 H41B 109.6 ?
C42 C41 H41B 109.6 ?
H41A C41 H41B 108.1 ?
C41 C42 C43 100.0(18) ?
C41 C42 H42A 111.8 ?
C43 C42 H42A 111.8 ?
C41 C42 H42B 111.8 ?
C43 C42 H42B 111.8 ?
H42A C42 H42B 109.5 ?
C44 C43 C42 104.3(18) ?
C44 C43 H43A 110.9 ?
C42 C43 H43A 110.9 ?
C44 C43 H43B 110.9 ?
C42 C43 H43B 110.9 ?
H43A C43 H43B 108.9 ?
O29 C44 C43 103.3(16) ?
O29 C44 H44A 111.1 ?
C43 C44 H44A 111.1 ?
O29 C44 H44B 111.1 ?
C43 C44 H44B 111.1 ?
H44A C44 H44B 109.1 ?
C41' O29' C44' 109.8 ?
O29' C41' C42' 106.0 ?
O29' C41' H41C 110.5 ?
C42' C41' H41C 110.5 ?
O29' C41' H41D 110.5 ?
C42' C41' H41D 110.5 ?
H41C C41' H41D 108.7 ?
C41' C42' C43' 101.4 ?
C41' C42' H42C 111.5 ?
C43' C42' H42C 111.5 ?
C41' C42' H42D 111.5 ?
C43' C42' H42D 111.5 ?
H42C C42' H42D 109.3 ?
C44' C43' C42' 102.3 ?
C44' C43' H43C 111.3 ?
C42' C43' H43C 111.3 ?
C44' C43' H43D 111.3 ?
C42' C43' H43D 111.3 ?
H43C C43' H43D 109.2 ?
O29' C44' C43' 106.3 ?
O29' C44' H44C 110.5 ?
C43' C44' H44C 110.5 ?
O29' C44' H44D 110.5 ?
C43' C44' H44D 110.5 ?
H44C C44' H44D 108.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O8 2.036(7) y
Zn1 O10 2.045(8) y
Zn1 O12 2.050(8) y
Zn1 O14 2.058(8) y
Zn1 O7 2.145(6) y
Zn1 O1 2.180(6) y
Zn2 O21 2.026(8) y
Zn2 O25 2.028(8) y
Zn2 O19 2.043(9) y
Zn2 O23 2.047(8) y
Zn2 O18 2.129(7) y
Zn2 O6 2.187(6) y
O1 Ti2' 1.862(8) ?
O1 Ti1 1.870(6) y
O1 Ti1' 1.886(8) ?
O1 Ti2 1.921(7) y
O2 Ti1' 1.792(8) ?
O2 Ti1 1.813(7) y
O2 Ti4' 1.814(9) ?
O2 Ti3 1.841(7) y
O3 Ti2' 1.794(8) ?
O3 Ti4' 1.808(9) ?
O3 Ti1 1.818(7) y
O3 Ti4 1.825(7) y
O4 Ti3' 1.762(9) ?
O4 Ti3 1.781(7) y
O4 Ti2 1.833(7) y
O4 Ti1' 1.880(9) ?
O5 Ti2 1.790(7) y
O5 Ti4 1.809(6) y
O5 Ti3' 1.809(9) ?
O5 Ti2' 1.865(9) ?
O6 Ti3' 1.866(8) ?
O6 Ti3 1.872(7) y
O6 Ti4 1.898(7) y
O6 Ti4' 1.936(9) ?
O8 C5' 1.210(10) ?
O8 C5 1.217(9) ?
O10 C7' 1.191(11) ?
O10 C7 1.207(9) ?
O12 C9' 1.200(10) ?
O12 C9 1.216(9) ?
O14 C11 1.195(9) ?
O14 C11' 1.200(11) ?
O19 C25 1.185(9) ?
O19 C25' 1.201(11) ?
O21 C27 1.196(9) ?
O21 C27' 1.211(11) ?
O23 C29 1.187(9) ?
O23 C29' 1.191(11) ?
O25 C31' 1.206(11) ?
O25 C31 1.211(9) ?
Ti1 O9 2.074(10) y
Ti1 O11 2.085(10) y
Ti1 O16 2.127(10) y
Ti1 Ti3 3.331(3) y
Ti1 Ti2 3.343(3) y
Ti1 Ti4 3.345(3) y
Ti2 O15 2.103(9) y
Ti2 O13 2.120(10) y
Ti2 O17 2.158(8) y
Ti2 Ti4 3.330(3) y
Ti2 Ti3 3.350(3) y
Ti3 O22 2.085(10) y
Ti3 O20 2.112(10) y
Ti3 O27 2.148(10) y
Ti3 Ti4 3.349(3) y
Ti4 O24 2.093(8) y
Ti4 O26 2.125(10) y
Ti4 O28 2.128(11) y
O9 C5 1.245(9) ?
C5 C6 1.588(8) ?
C6 F1 1.337(7) ?
C6 F3 1.337(7) ?
C6 F2 1.337(7) ?
O11 C7 1.242(9) ?
C7 C8 1.594(8) ?
C8 F5 1.321(7) ?
C8 F6 1.321(7) ?
C8 F4 1.321(7) ?
O13 C9 1.237(9) ?
C9 C10 1.584(9) ?
C10 F7 1.304(7) ?
C10 F9 1.304(7) ?
C10 F8 1.304(7) ?
O15 C11 1.228(9) ?
C11 C12 1.575(9) ?
C12 F10 1.338(9) ?
C12 F11 1.338(9) ?
C12 F12 1.338(9) ?
O20 C25 1.225(9) ?
C25 C26 1.584(9) ?
C26 F15 1.337(8) ?
C26 F13 1.337(8) ?
C26 F14 1.337(8) ?
O22 C27 1.237(9) ?
C27 C28 1.591(9) ?
C28 F18 1.327(8) ?
C28 F17 1.327(8) ?
C28 F16 1.327(8) ?
O24 C29 1.239(9) ?
C29 C30 1.593(9) ?
C30 F21 1.294(9) ?
C30 F19 1.294(9) ?
C30 F20 1.294(9) ?
O26 C31 1.240(9) ?
C31 C32 1.603(9) ?
C32 F24 1.307(7) ?
C32 F23 1.307(7) ?
C32 F22 1.307(7) ?
O16 C13 1.370(10) ?
O16 C16 1.399(11) ?
C13 C14 1.473(11) ?
C13 H13A 0.9900 ?
C13 H13B 0.9900 ?
C14 C15 1.478(11) ?
C14 H14A 0.9900 ?
C14 H14B 0.9900 ?
C15 C16 1.475(11) ?
C15 H15A 0.9900 ?
C15 H15B 0.9900 ?
C16 H16A 0.9900 ?
C16 H16B 0.9900 ?
O17 C17 1.397(7) ?
O17 C20 1.427(7) ?
C17 C18 1.501(7) ?
C17 H17A 0.9900 ?
C17 H17B 0.9900 ?
C18 C19 1.507(7) ?
C18 H18A 0.9900 ?
C18 H18B 0.9900 ?
C19 C20 1.503(7) ?
C19 H19A 0.9900 ?
C19 H19B 0.9900 ?
C20 H20A 0.9900 ?
C20 H20B 0.9900 ?
O27 C36 1.437(16) ?
O27 C33 1.445(16) ?
C33 C34 1.43(2) ?
C33 H33A 0.9900 ?
C33 H33B 0.9900 ?
C34 C35 1.50(2) ?
C34 H34A 0.9900 ?
C34 H34B 0.9900 ?
C35 C36 1.487(18) ?
C35 H35A 0.9900 ?
C35 H35B 0.9900 ?
C36 H36A 0.9900 ?
C36 H36B 0.9900 ?
O28 C37 1.360(17) ?
O28 C40 1.512(17) ?
C37 C38 1.48(2) ?
C37 H37A 0.9900 ?
C37 H37B 0.9900 ?
C38 C39 1.46(2) ?
C38 H38A 0.9900 ?
C38 H38B 0.9900 ?
C39 C40 1.43(2) ?
C39 H39A 0.9900 ?
C39 H39B 0.9900 ?
C40 H40A 0.9900 ?
C40 H40B 0.9900 ?
Ti1' O15' 2.09(2) ?
Ti1' O9' 2.11(2) ?
Ti1' O27' 2.23(2) ?
Ti1' Ti4' 3.334(8) ?
Ti1' Ti2' 3.335(8) ?
Ti1' Ti3' 3.354(8) ?
Ti2' O11' 2.057(19) ?
Ti2' O28' 2.11(3) ?
Ti2' O13' 2.13(2) ?
Ti2' Ti4' 3.332(8) ?
Ti2' Ti3' 3.344(8) ?
Ti3' O20' 2.118(19) ?
Ti3' O26' 2.14(2) ?
Ti3' O17' 2.22(2) ?
Ti3' Ti4' 3.349(8) ?
Ti4' O22' 2.07(2) ?
Ti4' O24' 2.07(2) ?
Ti4' O16' 2.124(19) ?
O9' C5' 1.246(10) ?
C5' C6' 1.589(10) ?
C6' F1' 1.340(10) ?
C6' F2' 1.340(10) ?
C6' F3' 1.340(10) ?
O11' C7' 1.230(10) ?
C7' C8' 1.584(10) ?
C8' F5' 1.314(11) ?
C8' F6' 1.314(11) ?
C8' F4' 1.314(11) ?
O13' C9' 1.237(10) ?
C9' C10' 1.585(10) ?
C10' F9' 1.314(10) ?
C10' F8' 1.314(10) ?
C10' F7' 1.314(10) ?
O15' C11' 1.234(11) ?
C11' C12' 1.586(10) ?
C12' F10' 1.340(12) ?
C12' F11' 1.340(12) ?
C12' F12' 1.340(12) ?
O20' C25' 1.238(10) ?
C25' C26' 1.587(10) ?
C26' F14' 1.330(11) ?
C26' F13' 1.330(11) ?
C26' F15' 1.330(11) ?
O22' C27' 1.241(11) ?
C27' C28' 1.592(10) ?
C28' F18' 1.322(11) ?
C28' F16' 1.322(11) ?
C28' F17' 1.322(11) ?
O24' C29' 1.238(11) ?
C29' C30' 1.588(10) ?
C30' F19' 1.318(12) ?
C30' F20' 1.318(12) ?
C30' F21' 1.318(12) ?
O26' C31' 1.242(10) ?
C31' C32' 1.601(10) ?
C32' F22' 1.307(11) ?
C32' F23' 1.307(11) ?
C32' F24' 1.307(11) ?
O16' C13' 1.460(4) ?
O16' C16' 1.491(4) ?
C13' C14' 1.569(4) ?
C13' H13C 0.9900 ?
C13' H13D 0.9900 ?
C14' C15' 1.575(4) ?
C14' H14C 0.9900 ?
C14' H14D 0.9900 ?
C15' C16' 1.571(4) ?
C15' H15C 0.9900 ?
C15' H15D 0.9900 ?
C16' H16C 0.9900 ?
C16' H16D 0.9900 ?
O17' C20' 1.41(2) ?
O17' C17' 1.44(2) ?
C17' C18' 1.49(2) ?
C17' H17C 0.9900 ?
C17' H17D 0.9900 ?
C18' C19' 1.557(4) ?
C18' H18C 0.9900 ?
C18' H18D 0.9900 ?
C19' C20' 1.554(4) ?
C19' H19C 0.9900 ?
C19' H19D 0.9900 ?
C20' H20C 0.9900 ?
C20' H20D 0.9900 ?
O27' C33' 1.391(9) ?
O27' C36' 1.421(9) ?
C33' C34' 1.495(10) ?
C33' H33C 0.9900 ?
C33' H33D 0.9900 ?
C34' C35' 1.500(10) ?
C34' H34C 0.9900 ?
C34' H34D 0.9900 ?
C35' C36' 1.497(10) ?
C35' H35C 0.9900 ?
C35' H35D 0.9900 ?
C36' H36C 0.9900 ?
C36' H36D 0.9900 ?
O28' C37' 1.35(3) ?
O28' C40' 1.52(3) ?
C37' C38' 1.51(3) ?
C37' H37C 0.9900 ?
C37' H37D 0.9900 ?
C38' C39' 1.42(3) ?
C38' H38C 0.9900 ?
C38' H38D 0.9900 ?
C39' C40' 1.43(3) ?
C39' H39C 0.9900 ?
C39' H39D 0.9900 ?
C40' H40C 0.9900 ?
C40' H40D 0.9900 ?
O7 C1 1.407(7) ?
O7 C4 1.437(7) ?
O7 C4' 1.439(11) ?
O7 C1' 1.440(12) ?
C1 C2 1.512(7) ?
C1 H1A 0.9900 ?
C1 H1B 0.9900 ?
C2 C3 1.517(7) ?
C2 H2A 0.9900 ?
C2 H2B 0.9900 ?
C3 C4 1.514(7) ?
C3 H3A 0.9900 ?
C3 H3B 0.9900 ?
C4 H4A 0.9900 ?
C4 H4B 0.9900 ?
C1' C2' 1.54(3) ?
C1' H1'1 0.9900 ?
C1' H1'2 0.9900 ?
C2' C3' 1.51(3) ?
C2' H2'1 0.9900 ?
C2' H2'2 0.9900 ?
C3' C4' 1.54(3) ?
C3' H3'1 0.9900 ?
C3' H3'2 0.9900 ?
C4' H4'1 0.9900 ?
C4' H4'2 0.9900 ?
O18 C24' 1.417(12) ?
O18 C21 1.429(10) ?
O18 C21' 1.435(12) ?
O18 C24 1.442(10) ?
C21 C22 1.52(2) ?
C21 H21A 0.9900 ?
C21 H21B 0.9900 ?
C22 C23 1.50(3) ?
C22 H22A 0.9900 ?
C22 H22B 0.9900 ?
C23 C24 1.46(2) ?
C23 H23A 0.9900 ?
C23 H23B 0.9900 ?
C24 H24A 0.9900 ?
C24 H24B 0.9900 ?
C21' C22' 1.51(3) ?
C21' H21C 0.9900 ?
C21' H21D 0.9900 ?
C22' C23' 1.52(3) ?
C22' H22C 0.9900 ?
C22' H22D 0.9900 ?
C23' C24' 1.49(3) ?
C23' H23C 0.9900 ?
C23' H23D 0.9900 ?
C24' H24C 0.9900 ?
C24' H24D 0.9900 ?
O29 C41 1.38(2) ?
O29 C44 1.42(2) ?
C41 C42 1.48(2) ?
C41 H41A 0.9900 ?
C41 H41B 0.9900 ?
C42 C43 1.50(2) ?
C42 H42A 0.9900 ?
C42 H42B 0.9900 ?
C43 C44 1.49(2) ?
C43 H43A 0.9900 ?
C43 H43B 0.9900 ?
C44 H44A 0.9900 ?
C44 H44B 0.9900 ?
O29' C41' 1.390(13) ?
O29' C44' 1.420(13) ?
C41' C42' 1.494(14) ?
C41' H41C 0.9900 ?
C41' H41D 0.9900 ?
C42' C43' 1.499(14) ?
C42' H42C 0.9900 ?
C42' H42D 0.9900 ?
C43' C44' 1.496(14) ?
C43' H43C 0.9900 ?
C43' H43D 0.9900 ?
C44' H44C 0.9900 ?
C44' H44D 0.9900 ?
