#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:47:36 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705091.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_7705091
loop_
_publ_author_name
'Santoro, Orlando'
'Elsegood, Mark R. J.'
'Bedwell, Elizabeth V.'
'Pryce, Jake A.'
'Redshaw, Carl'
_publ_section_title
;
 INSIGHTS into the structures adopted by titanocalix[6 and 8]arenes and
 their use in the ring opening polymerization of cyclic esters.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11978
_journal_page_last               11996
_journal_paper_doi               10.1039/d0dt02130j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C184.67 H234.02 Ca F20 N4 Na2 O17 Ti8, 14(C2 H3 N)'
_chemical_formula_sum            'C212.67 H266.02 Ca F20 N18 Na2 O17 Ti8'
_chemical_formula_weight         4195.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.755(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.9093(17)
_cell_length_b                   23.0191(7)
_cell_length_c                   23.6904(10)
_cell_measurement_reflns_used    8729
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.94
_cell_measurement_theta_min      1.76
_cell_volume                     11237.6(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 
goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.2
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1514
_diffrn_reflns_av_unetI/netI     0.1906
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            108461
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.493
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             4404
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1389
_refine_ls_number_reflns         26376
_refine_ls_number_restraints     1070
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.2808
_refine_ls_R_factor_gt           0.1153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2170P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3046
_refine_ls_wR_factor_ref         0.3987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8680
_reflns_number_total             26376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02130j2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7705091--7705102.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7705091
_shelx_shelxl_version_number     2018/3
_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   0.939
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.20252(11) 0.33350(7) 0.87244(6) 0.1000(7) Uani 1 1 d . . . . .
Ti2 Ti 0.28469(7) 0.33593(4) 0.73528(5) 0.0615(4) Uani 1 1 d . . . . .
Ti3 Ti 0.42124(7) 0.33341(5) 0.64446(5) 0.0606(4) Uani 1 1 d . . . . .
Ti4 Ti 0.46823(8) 0.33506(5) 0.80897(5) 0.0669(5) Uani 1 1 d . . . . .
Ca1 Ca 0.35435(15) 0.250000 0.87124(10) 0.0891(9) Uani 1 2 d S T P . .
F1 F 0.2886(3) 0.3487(2) 0.9104(2) 0.135(2) Uani 1 1 d . . . . .
F2 F 0.1246(3) 0.3060(2) 0.8218(2) 0.1094(17) Uani 1 1 d . . . . .
F3 F 0.2446(2) 0.32586(15) 0.80259(17) 0.0754(13) Uani 1 1 d . . . . .
F4 F 0.3395(2) 0.33499(14) 0.67861(15) 0.0650(11) Uani 1 1 d . . . . .
F5 F 0.3697(2) 0.33952(13) 0.79031(15) 0.0677(12) Uani 1 1 d . . . . .
F6 F 0.4987(2) 0.32087(16) 0.62261(17) 0.0762(13) Uani 1 1 d . . . . .
F7 F 0.4638(2) 0.33684(13) 0.72584(14) 0.0617(11) Uani 1 1 d . . . . .
F8 F 0.4584(2) 0.32236(16) 0.88365(16) 0.0830(14) Uani 1 1 d . . . . .
F9 F 0.2309(4) 0.250000 0.8789(2) 0.090(2) Uani 1 2 d S T P . .
F10 F 0.2987(3) 0.250000 0.7447(2) 0.0614(15) Uani 1 2 d S T P . .
F11 F 0.4177(3) 0.250000 0.6621(2) 0.0672(16) Uani 1 2 d S T P . .
F12 F 0.4487(3) 0.250000 0.7970(2) 0.0662(16) Uani 1 2 d S T P . .
O1 O 0.1698(5) 0.3246(4) 0.9355(3) 0.165(4) Uani 1 1 d . . . . .
O2 O 0.1809(3) 0.4078(2) 0.8572(2) 0.103(2) Uani 1 1 d . . . . .
O3 O 0.2768(2) 0.41264(17) 0.7376(2) 0.0706(14) Uani 1 1 d . . . . .
O5 O 0.3715(3) 0.32104(19) 0.5756(2) 0.0667(14) Uani 1 1 d . . . . .
O4 O 0.2127(3) 0.32410(17) 0.6862(2) 0.0677(14) Uani 1 1 d . . . . .
O6 O 0.4215(2) 0.41140(17) 0.6435(2) 0.0673(14) Uani 1 1 d . . . . .
O7 O 0.4739(3) 0.41295(17) 0.8117(2) 0.0726(15) Uani 1 1 d . . . . .
O8 O 0.5530(3) 0.32072(19) 0.8165(2) 0.0687(15) Uani 1 1 d . . . . .
O9 O 0.4000(9) 0.250000 0.9883(5) 0.187(6) Uani 1 2 d S T P . .
C1 C 0.1495(7) 0.3393(6) 0.9865(4) 0.138(5) Uani 1 1 d . . . . .
C2 C 0.1706(6) 0.3048(5) 1.0340(4) 0.118(4) Uani 1 1 d . . . . .
C3 C 0.1521(7) 0.3241(5) 1.0844(4) 0.130(4) Uani 1 1 d . . . . .
H3 H 0.166100 0.302608 1.118478 0.156 Uiso 1 1 calc R U . . .
C4 C 0.1138(8) 0.3735(6) 1.0877(5) 0.137(5) Uani 1 1 d . . . . .
C5 C 0.0948(7) 0.4053(5) 1.0398(5) 0.143(5) Uani 1 1 d . . . . .
H5 H 0.068823 0.438852 1.041653 0.172 Uiso 1 1 calc R U . . .
C6 C 0.1126(7) 0.3899(6) 0.9877(4) 0.142(5) Uani 1 1 d . . . . .
C7 C 0.0966(8) 0.3893(6) 1.1467(5) 0.182(6) Uani 1 1 d D U . . .
C8 C 0.0341(15) 0.4306(14) 1.1394(15) 0.236(10) Uani 0.63(2) 1 d D U P A 1
H8A H 0.041648 0.464905 1.116898 0.354 Uiso 0.63(2) 1 calc R U P A 1
H8B H -0.003760 0.409365 1.119636 0.354 Uiso 0.63(2) 1 calc R U P A 1
H8C H 0.026196 0.442904 1.177242 0.354 Uiso 0.63(2) 1 calc R U P A 1
C9 C 0.0763(18) 0.3399(10) 1.1818(11) 0.200(9) Uani 0.63(2) 1 d D U P A 1
H9A H 0.066699 0.354999 1.218116 0.301 Uiso 0.63(2) 1 calc R U P A 1
H9B H 0.037555 0.321094 1.160510 0.301 Uiso 0.63(2) 1 calc R U P A 1
H9C H 0.111633 0.311436 1.189566 0.301 Uiso 0.63(2) 1 calc R U P A 1
C10 C 0.1632(11) 0.4070(14) 1.1865(9) 0.215(9) Uani 0.63(2) 1 d D U P A 1
H10A H 0.182875 0.439580 1.168966 0.322 Uiso 0.63(2) 1 calc R U P A 1
H10B H 0.154642 0.418615 1.224286 0.322 Uiso 0.63(2) 1 calc R U P A 1
H10C H 0.192888 0.373797 1.190508 0.322 Uiso 0.63(2) 1 calc R U P A 1
C8X C 0.068(3) 0.4536(11) 1.1414(16) 0.202(11) Uani 0.37(2) 1 d D U P A 2
H8D H 0.103978 0.481319 1.141410 0.303 Uiso 0.37(2) 1 calc R U P A 2
H8E H 0.037386 0.457416 1.105595 0.303 Uiso 0.37(2) 1 calc R U P A 2
H8F H 0.046346 0.461788 1.173901 0.303 Uiso 0.37(2) 1 calc R U P A 2
C9X C 0.0376(19) 0.3518(17) 1.146(2) 0.199(10) Uani 0.37(2) 1 d D U P A 2
H9D H 0.020780 0.357241 1.181981 0.298 Uiso 0.37(2) 1 calc R U P A 2
H9E H 0.004255 0.362663 1.113715 0.298 Uiso 0.37(2) 1 calc R U P A 2
H9F H 0.049477 0.310903 1.142535 0.298 Uiso 0.37(2) 1 calc R U P A 2
C10X C 0.141(3) 0.366(2) 1.2038(14) 0.230(12) Uani 0.37(2) 1 d D U P A 2
H10D H 0.182460 0.386902 1.209979 0.346 Uiso 0.37(2) 1 calc R U P A 2
H10E H 0.118860 0.372160 1.236489 0.346 Uiso 0.37(2) 1 calc R U P A 2
H10F H 0.149221 0.324302 1.199757 0.346 Uiso 0.37(2) 1 calc R U P A 2
C11 C 0.0972(9) 0.4291(7) 0.9363(5) 0.156(6) Uani 1 1 d . . . . .
H11A H 0.086281 0.403870 0.902184 0.187 Uiso 1 1 calc R U . . .
H11B H 0.057305 0.450804 0.940145 0.187 Uiso 1 1 calc R U . . .
C12 C 0.1872(7) 0.4582(5) 0.8874(4) 0.117(4) Uani 1 1 d . . . . .
C13 C 0.1417(9) 0.4689(5) 0.9243(5) 0.133(5) Uani 1 1 d . . . . .
C14 C 0.1516(10) 0.5227(7) 0.9551(5) 0.184(9) Uani 1 1 d . . . . .
H14 H 0.124609 0.530594 0.982588 0.220 Uiso 1 1 calc R U . . .
C15 C 0.1963(12) 0.5626(5) 0.9479(6) 0.188(10) Uani 1 1 d . . . . .
C16 C 0.2392(8) 0.5506(4) 0.9101(5) 0.152(6) Uani 1 1 d . . . . .
H16 H 0.272841 0.577090 0.905730 0.183 Uiso 1 1 calc R U . . .
C17 C 0.2314(8) 0.4973(4) 0.8782(4) 0.121(5) Uani 1 1 d . . . . .
C18 C 0.2181(9) 0.6266(11) 0.9800(10) 0.143(5) Uani 0.575(12) 1 d D U P B 1
C19 C 0.2816(11) 0.6508(9) 0.9772(10) 0.158(6) Uani 0.575(12) 1 d D U P B 1
H19A H 0.315160 0.622276 0.991503 0.238 Uiso 0.575(12) 1 calc R U P B 1
H19B H 0.284188 0.660645 0.937399 0.238 Uiso 0.575(12) 1 calc R U P B 1
H19C H 0.288168 0.686004 1.000796 0.238 Uiso 0.575(12) 1 calc R U P B 1
C20 C 0.2126(11) 0.6016(10) 1.0493(8) 0.144(6) Uani 0.575(12) 1 d D U P B 1
H20A H 0.169263 0.585627 1.049532 0.217 Uiso 0.575(12) 1 calc R U P B 1
H20B H 0.245274 0.571379 1.060577 0.217 Uiso 0.575(12) 1 calc R U P B 1
H20C H 0.220375 0.634072 1.076431 0.217 Uiso 0.575(12) 1 calc R U P B 1
C21 C 0.1568(12) 0.6582(11) 0.9617(12) 0.157(7) Uani 0.575(12) 1 d D U P B 1
H21A H 0.120222 0.633569 0.967394 0.235 Uiso 0.575(12) 1 calc R U P B 1
H21B H 0.156720 0.693755 0.984487 0.235 Uiso 0.575(12) 1 calc R U P B 1
H21C H 0.152740 0.668396 0.921090 0.235 Uiso 0.575(12) 1 calc R U P B 1
C18X C 0.1881(14) 0.6154(13) 0.9857(12) 0.151(6) Uani 0.425(12) 1 d D U P B 2
C19X C 0.2492(13) 0.6131(15) 1.0283(14) 0.155(7) Uani 0.425(12) 1 d D U P B 2
H19D H 0.247735 0.579813 1.053823 0.232 Uiso 0.425(12) 1 calc R U P B 2
H19E H 0.286242 0.609001 1.008230 0.232 Uiso 0.425(12) 1 calc R U P B 2
H19F H 0.253756 0.649010 1.050842 0.232 Uiso 0.425(12) 1 calc R U P B 2
C20X C 0.1217(13) 0.6174(11) 1.0214(12) 0.143(7) Uani 0.425(12) 1 d D U P B 2
H20D H 0.122322 0.582910 1.045760 0.214 Uiso 0.425(12) 1 calc R U P B 2
H20E H 0.124087 0.652407 1.045117 0.214 Uiso 0.425(12) 1 calc R U P B 2
H20F H 0.081530 0.617872 0.993290 0.214 Uiso 0.425(12) 1 calc R U P B 2
C21X C 0.1913(18) 0.6660(14) 0.9476(14) 0.157(8) Uani 0.425(12) 1 d D U P B 2
H21D H 0.151377 0.668021 0.919329 0.236 Uiso 0.425(12) 1 calc R U P B 2
H21E H 0.196147 0.701652 0.970509 0.236 Uiso 0.425(12) 1 calc R U P B 2
H21F H 0.228633 0.661642 0.927896 0.236 Uiso 0.425(12) 1 calc R U P B 2
C22 C 0.2736(6) 0.4885(3) 0.8347(4) 0.107(4) Uani 1 1 d . . . . .
H22A H 0.289994 0.448114 0.837084 0.129 Uiso 1 1 calc R U . . .
H22B H 0.311348 0.514962 0.842777 0.129 Uiso 1 1 calc R U . . .
C23 C 0.2390(4) 0.4619(3) 0.7274(3) 0.072(2) Uani 1 1 d . . . . .
C24 C 0.2369(4) 0.5001(3) 0.7741(3) 0.079(2) Uani 1 1 d . . . . .
C25 C 0.1989(5) 0.5488(3) 0.7639(3) 0.087(3) Uani 1 1 d . . . . .
H25 H 0.197323 0.574772 0.794765 0.104 Uiso 1 1 calc R U . . .
C26 C 0.1632(4) 0.5619(3) 0.7117(4) 0.082(3) Uani 1 1 d . . . . .
C27 C 0.1674(4) 0.5241(3) 0.6660(3) 0.076(2) Uani 1 1 d . . . . .
H27 H 0.143388 0.532684 0.629197 0.091 Uiso 1 1 calc R U . . .
C28 C 0.2063(4) 0.4735(3) 0.6731(3) 0.066(2) Uani 1 1 d . . . . .
C29 C 0.1159(5) 0.6141(3) 0.7042(3) 0.099(3) Uani 1 1 d D U . . .
C30 C 0.0541(11) 0.5867(15) 0.719(2) 0.115(8) Uani 0.40(5) 1 d D U P C 1
H30A H 0.062552 0.572358 0.758476 0.173 Uiso 0.40(5) 1 calc R U P C 1
H30B H 0.019518 0.615909 0.715010 0.173 Uiso 0.40(5) 1 calc R U P C 1
H30C H 0.040574 0.554279 0.692826 0.173 Uiso 0.40(5) 1 calc R U P C 1
C31 C 0.137(2) 0.6643(13) 0.7450(17) 0.143(10) Uani 0.40(5) 1 d D U P C 1
H31A H 0.145946 0.649768 0.784431 0.214 Uiso 0.40(5) 1 calc R U P C 1
H31B H 0.176091 0.682256 0.735282 0.214 Uiso 0.40(5) 1 calc R U P C 1
H31C H 0.102045 0.693257 0.741544 0.214 Uiso 0.40(5) 1 calc R U P C 1
C32 C 0.102(2) 0.636(2) 0.6427(8) 0.098(8) Uani 0.40(5) 1 d D U P C 1
H32A H 0.088168 0.603349 0.616868 0.148 Uiso 0.40(5) 1 calc R U P C 1
H32B H 0.066692 0.664849 0.639020 0.148 Uiso 0.40(5) 1 calc R U P C 1
H32C H 0.140738 0.653849 0.632758 0.148 Uiso 0.40(5) 1 calc R U P C 1
C30X C 0.0622(12) 0.6083(17) 0.7400(13) 0.147(7) Uani 0.60(5) 1 d D U P C 2
H30D H 0.081432 0.601995 0.780235 0.221 Uiso 0.60(5) 1 calc R U P C 2
H30E H 0.036211 0.643992 0.736721 0.221 Uiso 0.60(5) 1 calc R U P C 2
H30F H 0.034299 0.575297 0.726182 0.221 Uiso 0.60(5) 1 calc R U P C 2
C31X C 0.1597(15) 0.6656(8) 0.7250(15) 0.136(8) Uani 0.60(5) 1 d D U P C 2
H31D H 0.194003 0.668832 0.701700 0.204 Uiso 0.60(5) 1 calc R U P C 2
H31E H 0.133863 0.701344 0.721493 0.204 Uiso 0.60(5) 1 calc R U P C 2
H31F H 0.179236 0.659643 0.765208 0.204 Uiso 0.60(5) 1 calc R U P C 2
C32X C 0.0846(14) 0.6238(14) 0.6420(5) 0.086(6) Uani 0.60(5) 1 d D U P C 2
H32D H 0.118560 0.627636 0.618340 0.129 Uiso 0.60(5) 1 calc R U P C 2
H32E H 0.056673 0.590752 0.628603 0.129 Uiso 0.60(5) 1 calc R U P C 2
H32F H 0.058585 0.659447 0.639142 0.129 Uiso 0.60(5) 1 calc R U P C 2
C33 C 0.2043(4) 0.4316(3) 0.6245(3) 0.065(2) Uani 1 1 d . . . . .
H33A H 0.200108 0.453458 0.588076 0.078 Uiso 1 1 calc R U . . .
H33B H 0.245603 0.409642 0.629363 0.078 Uiso 1 1 calc R U . . .
C34 C 0.1544(4) 0.3398(3) 0.6546(3) 0.0600(19) Uani 1 1 d . . . . .
C35 C 0.1504(4) 0.3909(3) 0.6215(3) 0.0585(19) Uani 1 1 d . . . . .
C36 C 0.0901(4) 0.4037(3) 0.5894(3) 0.070(2) Uani 1 1 d . . . . .
H36 H 0.086749 0.437280 0.565779 0.084 Uiso 1 1 calc R U . . .
C37 C 0.0347(5) 0.3711(3) 0.5896(3) 0.079(2) Uani 1 1 d . . . . .
C38 C 0.0431(4) 0.3207(3) 0.6246(3) 0.072(2) Uani 1 1 d . . . . .
H38 H 0.006311 0.297162 0.626962 0.086 Uiso 1 1 calc R U . . .
C39 C 0.1014(4) 0.3049(3) 0.6549(3) 0.062(2) Uani 1 1 d . . . . .
C40 C -0.0303(6) 0.3843(4) 0.5557(5) 0.112(3) Uani 1 1 d . . . . .
C41 C -0.0296(6) 0.4360(5) 0.5145(5) 0.130(4) Uani 1 1 d . . . . .
H41A H -0.073975 0.444128 0.495188 0.195 Uiso 1 1 calc R U . . .
H41B H -0.002488 0.426407 0.485874 0.195 Uiso 1 1 calc R U . . .
H41C H -0.011961 0.470307 0.536186 0.195 Uiso 1 1 calc R U . . .
C42 C -0.0546(7) 0.3320(5) 0.5114(5) 0.153(5) Uani 1 1 d . . . . .
H42A H -0.055415 0.295558 0.532674 0.230 Uiso 1 1 calc R U . . .
H42B H -0.024832 0.328156 0.483841 0.230 Uiso 1 1 calc R U . . .
H42C H -0.098348 0.340652 0.490916 0.230 Uiso 1 1 calc R U . . .
C43 C -0.0790(7) 0.3895(7) 0.5903(6) 0.170(6) Uani 1 1 d . . . . .
H43A H -0.067828 0.421362 0.617684 0.255 Uiso 1 1 calc R U . . .
H43B H -0.081999 0.353157 0.611177 0.255 Uiso 1 1 calc R U . . .
H43C H -0.120784 0.397729 0.566014 0.255 Uiso 1 1 calc R U . . .
C44 C 0.1047(6) 0.250000 0.6913(4) 0.064(3) Uani 1 2 d S T P . .
H44A H 0.145635 0.249999 0.719255 0.076 Uiso 1 2 calc R U P . .
H44B H 0.068188 0.250000 0.712994 0.076 Uiso 1 2 calc R U P . .
C45 C 0.2087(8) 0.250000 1.0316(6) 0.112(5) Uani 1 2 d S T P . .
H45A H 0.227197 0.249999 0.995808 0.134 Uiso 1 2 calc R U P . .
H45B H 0.245451 0.250001 1.064074 0.134 Uiso 1 2 calc R U P . .
C46 C 0.3194(4) 0.3388(3) 0.5371(3) 0.065(2) Uani 1 1 d . . . . .
C47 C 0.2645(4) 0.3050(3) 0.5281(3) 0.061(2) Uani 1 1 d . . . . .
C48 C 0.2132(4) 0.3239(3) 0.4860(3) 0.072(2) Uani 1 1 d . . . . .
H48 H 0.174337 0.301686 0.479480 0.087 Uiso 1 1 calc R U . . .
C49 C 0.2167(5) 0.3742(3) 0.4529(3) 0.071(2) Uani 1 1 d . . . . .
C50 C 0.2717(5) 0.4064(4) 0.4660(3) 0.075(2) Uani 1 1 d . . . . .
H50 H 0.274571 0.441292 0.445153 0.090 Uiso 1 1 calc R U . . .
C51 C 0.3241(4) 0.3916(3) 0.5080(3) 0.066(2) Uani 1 1 d . . . . .
C52 C 0.1607(5) 0.3918(4) 0.4076(4) 0.102(3) Uani 1 1 d D U . . .
C53 C 0.1008(7) 0.3516(7) 0.4059(7) 0.184(6) Uani 1 1 d D U . D 1
H53A H 0.089160 0.349390 0.444188 0.276 Uiso 1 1 calc R U . D 1
H53B H 0.064222 0.367356 0.378912 0.276 Uiso 1 1 calc R U . D 1
H53C H 0.111300 0.312614 0.393505 0.276 Uiso 1 1 calc R U . D 1
C54 C 0.1833(10) 0.3989(9) 0.3533(6) 0.134(5) Uani 0.622(12) 1 d D U P D 1
H54A H 0.146830 0.410387 0.323767 0.201 Uiso 0.622(12) 1 calc R U P D 1
H54B H 0.216836 0.429072 0.357162 0.201 Uiso 0.622(12) 1 calc R U P D 1
H54C H 0.201415 0.362138 0.342466 0.201 Uiso 0.622(12) 1 calc R U P D 1
C55 C 0.1388(9) 0.4556(7) 0.4247(7) 0.121(5) Uani 0.622(12) 1 d D U P D 1
H55A H 0.122995 0.453673 0.461248 0.182 Uiso 0.622(12) 1 calc R U P D 1
H55B H 0.176063 0.482066 0.428303 0.182 Uiso 0.622(12) 1 calc R U P D 1
H55C H 0.104177 0.469997 0.394843 0.182 Uiso 0.622(12) 1 calc R U P D 1
C53X C 0.1436(16) 0.3413(10) 0.3592(9) 0.122(7) Uani 0.378(12) 1 d D U P D 2
H53D H 0.182373 0.332451 0.342569 0.183 Uiso 0.378(12) 1 calc R U P D 2
H53E H 0.129335 0.306217 0.376887 0.183 Uiso 0.378(12) 1 calc R U P D 2
H53F H 0.108927 0.354880 0.328976 0.183 Uiso 0.378(12) 1 calc R U P D 2
C54X C 0.1009(11) 0.4043(13) 0.4320(10) 0.107(6) Uani 0.378(12) 1 d D U P D 2
H54D H 0.065743 0.415568 0.401157 0.160 Uiso 0.378(12) 1 calc R U P D 2
H54E H 0.088167 0.369494 0.451186 0.160 Uiso 0.378(12) 1 calc R U P D 2
H54F H 0.109551 0.436096 0.459798 0.160 Uiso 0.378(12) 1 calc R U P D 2
C55X C 0.1755(13) 0.4448(10) 0.3702(10) 0.109(6) Uani 0.378(12) 1 d D U P D 2
H55D H 0.214694 0.436839 0.354023 0.164 Uiso 0.378(12) 1 calc R U P D 2
H55E H 0.138760 0.450941 0.339107 0.164 Uiso 0.378(12) 1 calc R U P D 2
H55F H 0.182124 0.479691 0.394172 0.164 Uiso 0.378(12) 1 calc R U P D 2
C56 C 0.3817(4) 0.4322(3) 0.5236(3) 0.078(2) Uani 1 1 d . . . . .
H56A H 0.421238 0.408904 0.536629 0.093 Uiso 1 1 calc R U . . .
H56B H 0.388322 0.454093 0.489068 0.093 Uiso 1 1 calc R U . . .
C57 C 0.3903(4) 0.4632(3) 0.6275(4) 0.072(2) Uani 1 1 d . . . . .
C58 C 0.3722(4) 0.4741(3) 0.5696(4) 0.076(2) Uani 1 1 d . . . . .
C59 C 0.3401(4) 0.5277(3) 0.5538(4) 0.095(3) Uani 1 1 d . . . . .
H59 H 0.326009 0.536368 0.514506 0.114 Uiso 1 1 calc R U . . .
C60 C 0.3292(4) 0.5681(3) 0.5961(5) 0.091(3) Uani 1 1 d . . . . .
C61 C 0.3509(4) 0.5540(3) 0.6527(4) 0.091(3) Uani 1 1 d . . . . .
H61 H 0.345116 0.581566 0.681278 0.109 Uiso 1 1 calc R U . . .
C62 C 0.3806(4) 0.5021(3) 0.6698(4) 0.074(2) Uani 1 1 d . . . . .
C63 C 0.2970(6) 0.6255(4) 0.5762(6) 0.125(4) Uani 1 1 d . . . . .
C64 C 0.2338(6) 0.6150(4) 0.5403(6) 0.161(6) Uani 1 1 d . . . . .
H64A H 0.207861 0.650662 0.537756 0.241 Uiso 1 1 calc R U . . .
H64B H 0.211134 0.584018 0.557271 0.241 Uiso 1 1 calc R U . . .
H64C H 0.240186 0.603353 0.501852 0.241 Uiso 1 1 calc R U . . .
C65 C 0.3399(7) 0.6617(4) 0.5509(7) 0.183(7) Uani 1 1 d . . . . .
H65A H 0.352676 0.641628 0.518107 0.274 Uiso 1 1 calc R U . . .
H65B H 0.378563 0.670166 0.579313 0.274 Uiso 1 1 calc R U . . .
H65C H 0.317799 0.698081 0.538072 0.274 Uiso 1 1 calc R U . . .
C66 C 0.2809(8) 0.6602(4) 0.6281(7) 0.174(6) Uani 1 1 d . . . . .
H66A H 0.245816 0.687773 0.615045 0.262 Uiso 1 1 calc R U . . .
H66B H 0.319583 0.681538 0.646308 0.262 Uiso 1 1 calc R U . . .
H66C H 0.267312 0.633344 0.655899 0.262 Uiso 1 1 calc R U . . .
C67 C 0.4018(5) 0.4893(3) 0.7320(3) 0.080(3) Uani 1 1 d . . . . .
H67A H 0.374487 0.512640 0.753825 0.096 Uiso 1 1 calc R U . . .
H67B H 0.392231 0.447911 0.738365 0.096 Uiso 1 1 calc R U . . .
C68 C 0.5050(5) 0.4625(3) 0.7966(3) 0.075(2) Uani 1 1 d . . . . .
C69 C 0.4709(4) 0.5001(3) 0.7574(4) 0.074(2) Uani 1 1 d . . . . .
C70 C 0.5021(5) 0.5506(3) 0.7426(4) 0.084(3) Uani 1 1 d . . . . .
H70 H 0.478976 0.576754 0.715586 0.100 Uiso 1 1 calc R U . . .
C71 C 0.5654(5) 0.5630(3) 0.7665(4) 0.086(3) Uani 1 1 d . . . . .
C72 C 0.5976(5) 0.5236(3) 0.8056(4) 0.084(3) Uani 1 1 d . . . . .
H72 H 0.641064 0.531923 0.822816 0.101 Uiso 1 1 calc R U . . .
C73 C 0.5696(5) 0.4727(3) 0.8206(3) 0.084(3) Uani 1 1 d . . . . .
C74 C 0.6008(5) 0.6169(3) 0.7493(5) 0.103(3) Uani 1 1 d . . . . .
C75 C 0.5565(6) 0.6584(4) 0.7133(6) 0.153(5) Uani 1 1 d . . . . .
H75A H 0.582202 0.689369 0.699649 0.229 Uiso 1 1 calc R U . . .
H75B H 0.526391 0.675369 0.736263 0.229 Uiso 1 1 calc R U . . .
H75C H 0.531926 0.637756 0.680483 0.229 Uiso 1 1 calc R U . . .
C76 C 0.6365(7) 0.6478(5) 0.8022(5) 0.155(6) Uani 1 1 d . . . . .
H76A H 0.659807 0.681390 0.790429 0.232 Uiso 1 1 calc R U . . .
H76B H 0.667468 0.620956 0.824296 0.232 Uiso 1 1 calc R U . . .
H76C H 0.605140 0.660877 0.825899 0.232 Uiso 1 1 calc R U . . .
C77 C 0.6501(7) 0.5983(5) 0.7119(6) 0.154(5) Uani 1 1 d . . . . .
H77A H 0.627184 0.585392 0.674492 0.230 Uiso 1 1 calc R U . . .
H77B H 0.676560 0.566295 0.730602 0.230 Uiso 1 1 calc R U . . .
H77C H 0.678236 0.631231 0.706771 0.230 Uiso 1 1 calc R U . . .
C78 C 0.6096(5) 0.4281(3) 0.8590(3) 0.086(3) Uani 1 1 d . . . . .
H78A H 0.643852 0.447763 0.886251 0.103 Uiso 1 1 calc R U . . .
H78B H 0.581479 0.406084 0.881058 0.103 Uiso 1 1 calc R U . . .
C79 C 0.6073(5) 0.3367(3) 0.7991(3) 0.068(2) Uani 1 1 d . . . . .
C80 C 0.6388(5) 0.3887(3) 0.8218(3) 0.074(2) Uani 1 1 d . . . . .
C81 C 0.6954(6) 0.4029(4) 0.8038(4) 0.092(3) Uani 1 1 d . . . . .
H81 H 0.717467 0.436611 0.820146 0.110 Uiso 1 1 calc R U . . .
C82 C 0.7231(6) 0.3732(4) 0.7646(5) 0.104(3) Uani 1 1 d . . . . .
C83 C 0.6882(5) 0.3237(4) 0.7418(4) 0.093(3) Uani 1 1 d . . . . .
H83 H 0.704095 0.302314 0.712760 0.111 Uiso 1 1 calc R U . . .
C84 C 0.6335(5) 0.3052(3) 0.7588(3) 0.074(2) Uani 1 1 d . . . . .
C85 C 0.7871(11) 0.3936(7) 0.7513(8) 0.139(5) Uani 0.638(12) 1 d D U P E 1
C86 C 0.8130(12) 0.3529(9) 0.7069(11) 0.166(7) Uani 0.638(12) 1 d D U P E 1
H86A H 0.854657 0.367673 0.699337 0.249 Uiso 0.638(12) 1 calc R U P E 1
H86B H 0.818753 0.313500 0.722554 0.249 Uiso 0.638(12) 1 calc R U P E 1
H86C H 0.781600 0.352202 0.671121 0.249 Uiso 0.638(12) 1 calc R U P E 1
C87 C 0.7810(11) 0.4548(7) 0.7252(10) 0.159(7) Uani 0.638(12) 1 d D U P E 1
H87A H 0.823205 0.467278 0.716773 0.238 Uiso 0.638(12) 1 calc R U P E 1
H87B H 0.749171 0.454326 0.689648 0.238 Uiso 0.638(12) 1 calc R U P E 1
H87C H 0.766652 0.481925 0.752370 0.238 Uiso 0.638(12) 1 calc R U P E 1
C88 C 0.8379(10) 0.3953(9) 0.8083(9) 0.164(7) Uani 0.638(12) 1 d D U P E 1
H88A H 0.879838 0.408554 0.800009 0.246 Uiso 0.638(12) 1 calc R U P E 1
H88B H 0.822765 0.422030 0.835374 0.246 Uiso 0.638(12) 1 calc R U P E 1
H88C H 0.842650 0.356245 0.825000 0.246 Uiso 0.638(12) 1 calc R U P E 1
C85X C 0.7823(16) 0.3909(12) 0.7315(14) 0.141(7) Uani 0.362(12) 1 d D U P E 2
C86X C 0.7668(16) 0.3971(16) 0.6646(13) 0.148(9) Uani 0.362(12) 1 d D U P E 2
H86D H 0.747881 0.360774 0.647787 0.222 Uiso 0.362(12) 1 calc R U P E 2
H86E H 0.735904 0.428922 0.654367 0.222 Uiso 0.362(12) 1 calc R U P E 2
H86F H 0.806910 0.405422 0.649918 0.222 Uiso 0.362(12) 1 calc R U P E 2
C87X C 0.812(2) 0.4485(13) 0.7553(17) 0.160(9) Uani 0.362(12) 1 d D U P E 2
H87D H 0.781023 0.480049 0.742875 0.240 Uiso 0.362(12) 1 calc R U P E 2
H87E H 0.820202 0.446753 0.797264 0.240 Uiso 0.362(12) 1 calc R U P E 2
H87F H 0.852267 0.455501 0.741124 0.240 Uiso 0.362(12) 1 calc R U P E 2
C88X C 0.8340(19) 0.3430(13) 0.7533(19) 0.162(9) Uani 0.362(12) 1 d D U P E 2
H88D H 0.817468 0.304892 0.739095 0.243 Uiso 0.362(12) 1 calc R U P E 2
H88E H 0.874374 0.351388 0.739120 0.243 Uiso 0.362(12) 1 calc R U P E 2
H88F H 0.842310 0.342640 0.795260 0.243 Uiso 0.362(12) 1 calc R U P E 2
C89 C 0.5976(6) 0.250000 0.7333(5) 0.076(3) Uani 1 2 d S T P . .
H89A H 0.552810 0.250001 0.741740 0.091 Uiso 1 2 calc R U P . .
H89B H 0.594997 0.250000 0.691213 0.091 Uiso 1 2 calc R U P . .
C90 C 0.2570(5) 0.250000 0.5616(4) 0.058(3) Uani 1 2 d S T P . .
H90A H 0.213603 0.250000 0.573063 0.070 Uiso 1 2 calc R U P . .
H90B H 0.289864 0.250001 0.597006 0.070 Uiso 1 2 calc R U P . .
Na1 Na 0.5253(2) 0.250000 0.55656(18) 0.0829(13) Uani 1 2 d S T P . .
N1 N 0.4934(7) 0.1743(5) 0.4777(6) 0.176(4) Uani 1 1 d D U . . .
C91 C 0.4975(7) 0.1284(5) 0.4565(6) 0.152(4) Uani 1 1 d D U . . .
C92 C 0.5030(7) 0.0722(5) 0.4338(6) 0.155(5) Uani 1 1 d D U . . .
H92A H 0.537094 0.072183 0.410030 0.233 Uiso 1 1 calc R U . . .
H92B H 0.461620 0.061076 0.410441 0.233 Uiso 1 1 calc R U . . .
H92C H 0.514254 0.044407 0.465268 0.233 Uiso 1 1 calc R U . . .
N2 N 0.6508(10) 0.250000 0.5865(6) 0.138(5) Uani 1 2 d DS TU P . .
C93 C 0.7083(11) 0.250000 0.5864(7) 0.144(7) Uani 1 2 d DS TU P . .
C94 C 0.7751(11) 0.250000 0.5848(10) 0.198(9) Uani 1 2 d DS TU P . .
N3 N 0.3322(9) 0.250000 0.4061(6) 0.172(6) Uani 1 2 d DS TU P . .
C95 C 0.3084(10) 0.250000 0.3541(7) 0.141(6) Uani 1 2 d DS TU P . .
C96 C 0.2763(8) 0.250000 0.3001(7) 0.120(5) Uani 1 2 d DS TU P . .
H96A H 0.271046 0.290053 0.286107 0.180 Uiso 0.5 1 calc R U P . .
H96B H 0.233522 0.232242 0.299004 0.180 Uiso 0.5 1 calc R U P . .
H96C H 0.300932 0.227705 0.275835 0.180 Uiso 0.5 1 calc R U P . .
Na2 Na 0.5329(4) 0.250000 0.9568(2) 0.143(2) Uani 1 2 d S TU P . .
N4 N 0.6638(11) 0.250000 0.9208(8) 0.206(6) Uani 1 2 d DS TU P . .
C97 C 0.7097(11) 0.250000 0.8930(9) 0.184(6) Uani 1 2 d DS TU P . .
C98 C 0.7672(12) 0.250000 0.8718(7) 0.189(7) Uani 1 2 d DS TU P . .
N5 N 0.5433(13) 0.3386(10) 1.0361(10) 0.198(8) Uani 0.5 1 d D U P . .
C99 C 0.5322(14) 0.3766(11) 1.0689(10) 0.165(8) Uani 0.5 1 d D U P . .
C100 C 0.5302(11) 0.4160(9) 1.1108(8) 0.124(7) Uani 0.5 1 d D U P . .
H10G H 0.556098 0.402070 1.146610 0.186 Uiso 0.5 1 calc R U P . .
H10H H 0.485118 0.421558 1.116180 0.186 Uiso 0.5 1 calc R U P . .
H10I H 0.547814 0.453082 1.100045 0.186 Uiso 0.5 1 calc R U P . .
N6 N 0.6027(11) 0.4513(7) 0.5732(5) 0.280(8) Uani 1 1 d D U . . .
C101 C 0.5932(7) 0.4429(4) 0.6191(4) 0.141(4) Uani 1 1 d D U . . .
C102 C 0.5804(5) 0.4340(3) 0.6727(3) 0.092(3) Uani 1 1 d D U . . .
H10J H 0.582849 0.392343 0.681365 0.139 Uiso 1 1 calc R U . . .
H10K H 0.536839 0.448348 0.674970 0.139 Uiso 1 1 calc R U . . .
H10L H 0.612439 0.454842 0.700381 0.139 Uiso 1 1 calc R U . . .
N7 N 0.5909(11) 0.4838(7) 0.9918(8) 0.146(7) Uani 0.5 1 d D U P . .
C103 C 0.5860(11) 0.5235(7) 1.0238(8) 0.106(6) Uani 0.5 1 d D U P . .
C104 C 0.5842(9) 0.5689(6) 1.0633(5) 0.087(5) Uani 0.5 1 d D U P . .
H10M H 0.570368 0.553578 1.097869 0.130 Uiso 0.5 1 calc R U P . .
H10N H 0.553523 0.598680 1.046075 0.130 Uiso 0.5 1 calc R U P . .
H10O H 0.627576 0.586011 1.073351 0.130 Uiso 0.5 1 calc R U P . .
N8 N 0.6350(9) 0.6511(6) 0.9506(6) 0.215(6) Uani 1 1 d D U . . .
C105 C 0.6752(9) 0.6119(7) 0.9547(6) 0.179(6) Uani 1 1 d D U . . .
C106 C 0.7177(8) 0.5645(5) 0.9593(6) 0.176(6) Uani 1 1 d D U . . .
H10P H 0.693166 0.528490 0.961280 0.264 Uiso 1 1 calc R U . . .
H10Q H 0.750273 0.568485 0.994016 0.264 Uiso 1 1 calc R U . . .
H10R H 0.739366 0.563276 0.925695 0.264 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'
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 99.3(3) . . ?
O1 Ti1 F1 95.3(4) . . ?
O2 Ti1 F1 96.0(3) . . ?
O1 Ti1 F2 94.6(4) . . ?
O2 Ti1 F2 91.8(3) . . ?
F1 Ti1 F2 166.2(3) . . ?
O1 Ti1 F3 167.9(3) . . ?
O2 Ti1 F3 92.8(2) . . ?
F1 Ti1 F3 84.0(3) . . ?
F2 Ti1 F3 84.4(2) . . ?
O1 Ti1 F9 88.6(3) . . ?
O2 Ti1 F9 172.0(3) . . ?
F1 Ti1 F9 84.0(3) . . ?
F2 Ti1 F9 86.7(3) . . ?
F3 Ti1 F9 79.3(2) . . ?
O1 Ti1 Ca1 113.7(3) . . ?
O2 Ti1 Ca1 132.8(2) . . ?
F1 Ti1 Ca1 50.05(16) . . ?
F2 Ti1 Ca1 116.83(18) . . ?
F3 Ti1 Ca1 56.95(14) . . ?
F9 Ti1 Ca1 42.6(2) . . ?
O4 Ti2 O3 95.8(2) . . ?
O4 Ti2 F4 94.7(2) . . ?
O3 Ti2 F4 95.9(2) . . ?
O4 Ti2 F3 94.8(2) . . ?
O3 Ti2 F3 92.2(2) . . ?
F4 Ti2 F3 166.82(18) . . ?
O4 Ti2 F10 90.7(2) . . ?
O3 Ti2 F10 171.8(2) . . ?
F4 Ti2 F10 88.46(19) . . ?
F3 Ti2 F10 82.31(19) . . ?
O4 Ti2 F5 173.23(17) . . ?
O3 Ti2 F5 90.88(19) . . ?
F4 Ti2 F5 83.52(17) . . ?
F3 Ti2 F5 85.98(18) . . ?
F10 Ti2 F5 82.71(18) . . ?
O4 Ti2 Ca1 129.29(15) . . ?
O3 Ti2 Ca1 120.59(16) . . ?
F4 Ti2 Ca1 113.33(12) . . ?
F3 Ti2 Ca1 53.50(14) . . ?
F10 Ti2 Ca1 51.20(14) . . ?
F5 Ti2 Ca1 46.69(11) . . ?
O6 Ti3 O5 98.6(2) . . ?
O6 Ti3 F6 98.7(2) . . ?
O5 Ti3 F6 97.1(2) . . ?
O6 Ti3 F11 168.0(2) . . ?
O5 Ti3 F11 90.1(2) . . ?
F6 Ti3 F11 88.4(2) . . ?
O6 Ti3 F7 88.33(18) . . ?
O5 Ti3 F7 168.9(2) . . ?
F6 Ti3 F7 90.46(18) . . ?
F11 Ti3 F7 81.92(16) . . ?
O6 Ti3 F4 89.5(2) . . ?
O5 Ti3 F4 88.2(2) . . ?
F6 Ti3 F4 169.45(16) . . ?
F11 Ti3 F4 82.4(2) . . ?
F7 Ti3 F4 83.15(17) . . ?
O6 Ti3 Na1 119.84(18) . . ?
O5 Ti3 Na1 73.66(19) . . ?
F6 Ti3 Na1 29.86(14) . . ?
F11 Ti3 Na1 70.56(17) . . ?
F7 Ti3 Na1 110.49(14) . . ?
F4 Ti3 Na1 146.97(12) . . ?
O8 Ti4 O7 97.0(2) . . ?
O8 Ti4 F8 98.3(2) . . ?
O7 Ti4 F8 98.1(2) . . ?
O8 Ti4 F7 88.9(2) . . ?
O7 Ti4 F7 90.39(18) . . ?
F8 Ti4 F7 167.99(19) . . ?
O8 Ti4 F12 90.5(2) . . ?
O7 Ti4 F12 170.8(2) . . ?
F8 Ti4 F12 85.88(19) . . ?
F7 Ti4 F12 84.51(17) . . ?
O8 Ti4 F5 169.83(17) . . ?
O7 Ti4 F5 90.9(2) . . ?
F8 Ti4 F5 86.7(2) . . ?
F7 Ti4 F5 84.68(17) . . ?
F12 Ti4 F5 81.07(19) . . ?
O8 Ti4 Ca1 125.15(17) . . ?
O7 Ti4 Ca1 125.05(19) . . ?
F8 Ti4 Ca1 47.74(15) . . ?
F7 Ti4 Ca1 120.27(13) . . ?
F12 Ti4 Ca1 52.68(18) . . ?
F5 Ti4 Ca1 53.04(11) . . ?
F9 Ca1 F8 140.67(11) . . ?
F9 Ca1 F8 140.67(11) . 4_565 ?
F8 Ca1 F8 75.6(2) . 4_565 ?
F9 Ca1 O9 96.1(4) . . ?
F8 Ca1 O9 76.0(3) . . ?
F8 Ca1 O9 76.0(3) 4_565 . ?
F9 Ca1 F12 146.58(18) . . ?
F8 Ca1 F12 56.13(13) . . ?
F8 Ca1 F12 56.12(13) 4_565 . ?
O9 Ca1 F12 117.3(4) . . ?
F9 Ca1 F5 105.64(14) . 4_565 ?
F8 Ca1 F5 109.55(16) . 4_565 ?
F8 Ca1 F5 56.90(12) 4_565 4_565 ?
O9 Ca1 F5 127.54(18) . 4_565 ?
F12 Ca1 F5 54.67(11) . 4_565 ?
F9 Ca1 F5 105.64(14) . . ?
F8 Ca1 F5 56.90(12) . . ?
F8 Ca1 F5 109.55(16) 4_565 . ?
O9 Ca1 F5 127.54(18) . . ?
F12 Ca1 F5 54.67(11) . . ?
F5 Ca1 F5 91.81(15) 4_565 . ?
F9 Ca1 F1 56.57(15) . . ?
F8 Ca1 F1 84.21(17) . . ?
F8 Ca1 F1 149.73(16) 4_565 . ?
O9 Ca1 F1 77.3(2) . . ?
F12 Ca1 F1 127.85(15) . . ?
F5 Ca1 F1 153.19(16) 4_565 . ?
F5 Ca1 F1 76.28(16) . . ?
F9 Ca1 F1 56.57(15) . 4_565 ?
F8 Ca1 F1 149.73(16) . 4_565 ?
F8 Ca1 F1 84.21(17) 4_565 4_565 ?
O9 Ca1 F1 77.3(3) . 4_565 ?
F12 Ca1 F1 127.85(15) . 4_565 ?
F5 Ca1 F1 76.28(16) 4_565 4_565 ?
F5 Ca1 F1 153.18(16) . 4_565 ?
F1 Ca1 F1 103.7(3) . 4_565 ?
F9 Ca1 F10 81.43(18) . . ?
F8 Ca1 F10 105.89(14) . . ?
F8 Ca1 F10 105.89(14) 4_565 . ?
O9 Ca1 F10 177.5(4) . . ?
F12 Ca1 F10 65.16(16) . . ?
F5 Ca1 F10 53.55(9) 4_565 . ?
F5 Ca1 F10 53.55(9) . . ?
F1 Ca1 F10 101.19(14) . . ?
F1 Ca1 F10 101.19(14) 4_565 . ?
F9 Ca1 Ti4 139.42(9) . . ?
F8 Ca1 Ti4 30.06(9) . . ?
F8 Ca1 Ti4 78.69(12) 4_565 . ?
O9 Ca1 Ti4 105.7(3) . . ?
F12 Ca1 Ti4 34.02(4) . . ?
F5 Ca1 Ti4 87.72(11) 4_565 . ?
F5 Ca1 Ti4 34.54(10) . . ?
F1 Ca1 Ti4 95.05(15) . . ?
F1 Ca1 Ti4 161.17(17) 4_565 . ?
F10 Ca1 Ti4 76.31(11) . . ?
F9 Ca1 Ti4 139.42(9) . 4_565 ?
F8 Ca1 Ti4 78.69(12) . 4_565 ?
F8 Ca1 Ti4 30.06(9) 4_565 4_565 ?
O9 Ca1 Ti4 105.7(3) . 4_565 ?
F12 Ca1 Ti4 34.02(4) . 4_565 ?
F5 Ca1 Ti4 34.54(10) 4_565 4_565 ?
F5 Ca1 Ti4 87.72(11) . 4_565 ?
F1 Ca1 Ti4 161.17(17) . 4_565 ?
F1 Ca1 Ti4 95.05(15) 4_565 4_565 ?
F10 Ca1 Ti4 76.31(11) . 4_565 ?
Ti4 Ca1 Ti4 66.16(7) . 4_565 ?
Ti1 F1 Ca1 99.61(19) . . ?
Ti2 F3 Ti1 168.1(2) . . ?
Ti2 F4 Ti3 159.4(2) . . ?
Ti2 F5 Ti4 152.3(2) . . ?
Ti2 F5 Ca1 102.50(16) . . ?
Ti4 F5 Ca1 92.42(14) . . ?
Ti3 F6 Na1 128.1(2) . . ?
Ti4 F7 Ti3 156.1(2) . . ?
Ti4 F8 Na2 124.7(3) . . ?
Ti4 F8 Ca1 102.19(17) . . ?
Na2 F8 Ca1 93.18(19) . . ?
Ti1 F9 Ti1 146.0(4) . 4_565 ?
Ti1 F9 Ca1 106.1(2) . . ?
Ti1 F9 Ca1 106.1(2) 4_565 . ?
Ti2 F10 Ti2 160.7(3) . 4_565 ?
Ti2 F10 Ca1 97.70(14) . . ?
Ti2 F10 Ca1 97.71(14) 4_565 . ?
Ti3 F11 Ti3 154.4(3) 4_565 . ?
Ti4 F12 Ti4 153.8(3) 4_565 . ?
Ti4 F12 Ca1 93.31(17) 4_565 . ?
Ti4 F12 Ca1 93.30(17) . . ?
C1 O1 Ti1 158.7(9) . . ?
C12 O2 Ti1 135.5(6) . . ?
C23 O3 Ti2 149.9(5) . . ?
C46 O5 Ti3 146.4(5) . . ?
C34 O4 Ti2 154.8(4) . . ?
C57 O6 Ti3 149.8(5) . . ?
C68 O7 Ti4 147.3(5) . . ?
C79 O8 Ti4 143.9(5) . . ?
Ca1 O9 Na2 85.8(4) . . ?
C2 C1 O1 117.7(11) . . ?
C2 C1 C6 124.1(10) . . ?
O1 C1 C6 118.1(9) . . ?
C1 C2 C3 114.7(12) . . ?
C1 C2 C45 123.4(10) . . ?
C3 C2 C45 121.9(11) . . ?
C2 C3 C4 123.6(11) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 118.8(10) . . ?
C5 C4 C7 123.6(13) . . ?
C3 C4 C7 117.7(12) . . ?
C4 C5 C6 121.4(12) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 117.4(11) . . ?
C5 C6 C11 120.7(11) . . ?
C1 C6 C11 121.7(9) . . ?
C9X C7 C4 100.0(18) . . ?
C9 C7 C4 116.8(13) . . ?
C9X C7 C8X 104.0(18) . . ?
C4 C7 C8X 106.7(16) . . ?
C9 C7 C10 99.6(13) . . ?
C4 C7 C10 106.3(12) . . ?
C9X C7 C10X 99.9(17) . . ?
C4 C7 C10X 120(2) . . ?
C8X C7 C10X 122(2) . . ?
C9 C7 C8 101.9(15) . . ?
C4 C7 C8 110.6(17) . . ?
C10 C7 C8 121.7(17) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8X H8D 109.5 . . ?
C7 C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7 C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7 C9X H9D 109.5 . . ?
C7 C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7 C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7 C10X H10D 109.5 . . ?
C7 C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7 C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C13 C11 C6 120.6(15) . . ?
C13 C11 H11A 107.2 . . ?
C6 C11 H11A 107.2 . . ?
C13 C11 H11B 107.2 . . ?
C6 C11 H11B 107.2 . . ?
H11A C11 H11B 106.8 . . ?
C17 C12 O2 120.0(11) . . ?
C17 C12 C13 122.6(11) . . ?
O2 C12 C13 117.2(13) . . ?
C11 C13 C12 124.2(12) . . ?
C11 C13 C14 121.2(15) . . ?
C12 C13 C14 114.1(16) . . ?
C15 C14 C13 124.9(17) . . ?
C15 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
C14 C15 C16 118.8(11) . . ?
C14 C15 C18X 109(2) . . ?
C16 C15 C18X 133(2) . . ?
C14 C15 C18 133.0(19) . . ?
C16 C15 C18 107.9(18) . . ?
C15 C16 C17 118.5(15) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C12 C17 C16 120.8(13) . . ?
C12 C17 C22 122.1(9) . . ?
C16 C17 C22 117.2(14) . . ?
C19 C18 C21 124(3) . . ?
C19 C18 C15 119.7(18) . . ?
C21 C18 C15 98.3(17) . . ?
C19 C18 C20 111.8(16) . . ?
C21 C18 C20 104.2(17) . . ?
C15 C18 C20 94.7(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21X C18X C19X 109(3) . . ?
C21X C18X C15 104(2) . . ?
C19X C18X C15 102(2) . . ?
C21X C18X C20X 113(2) . . ?
C19X C18X C20X 110(2) . . ?
C15 C18X C20X 119(2) . . ?
C18X C19X H19D 109.5 . . ?
C18X C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18X C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18X C20X H20D 109.5 . . ?
C18X C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18X C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18X C21X H21D 109.5 . . ?
C18X C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18X C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C17 C22 C24 111.5(9) . . ?
C17 C22 H22A 109.3 . . ?
C24 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
C24 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C28 C23 O3 120.2(6) . . ?
C28 C23 C24 122.0(6) . . ?
O3 C23 C24 117.8(6) . . ?
C25 C24 C23 117.6(7) . . ?
C25 C24 C22 119.3(7) . . ?
C23 C24 C22 123.0(7) . . ?
C26 C25 C24 123.5(7) . . ?
C26 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C25 C26 C27 117.7(7) . . ?
C25 C26 C29 121.0(7) . . ?
C27 C26 C29 121.1(7) . . ?
C26 C27 C28 121.9(7) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C27 117.2(6) . . ?
C23 C28 C33 122.5(6) . . ?
C27 C28 C33 119.9(6) . . ?
C32 C29 C31 110.1(10) . . ?
C30X C29 C32X 108.4(10) . . ?
C30X C29 C31X 110.2(9) . . ?
C32X C29 C31X 109.4(9) . . ?
C32 C29 C30 108.5(11) . . ?
C31 C29 C30 109.4(10) . . ?
C32 C29 C26 112.6(19) . . ?
C31 C29 C26 114.0(17) . . ?
C30X C29 C26 112.8(13) . . ?
C32X C29 C26 112.7(14) . . ?
C31X C29 C26 103.2(14) . . ?
C30 C29 C26 101.7(14) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30X H30D 109.5 . . ?
C29 C30X H30E 109.5 . . ?
H30D C30X H30E 109.5 . . ?
C29 C30X H30F 109.5 . . ?
H30D C30X H30F 109.5 . . ?
H30E C30X H30F 109.5 . . ?
C29 C31X H31D 109.5 . . ?
C29 C31X H31E 109.5 . . ?
H31D C31X H31E 109.5 . . ?
C29 C31X H31F 109.5 . . ?
H31D C31X H31F 109.5 . . ?
H31E C31X H31F 109.5 . . ?
C29 C32X H32D 109.5 . . ?
C29 C32X H32E 109.5 . . ?
H32D C32X H32E 109.5 . . ?
C29 C32X H32F 109.5 . . ?
H32D C32X H32F 109.5 . . ?
H32E C32X H32F 109.5 . . ?
C35 C33 C28 111.8(6) . . ?
C35 C33 H33A 109.3 . . ?
C28 C33 H33A 109.3 . . ?
C35 C33 H33B 109.3 . . ?
C28 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
O4 C34 C39 119.3(6) . . ?
O4 C34 C35 119.3(7) . . ?
C39 C34 C35 121.3(7) . . ?
C36 C35 C34 116.4(7) . . ?
C36 C35 C33 120.9(6) . . ?
C34 C35 C33 122.4(7) . . ?
C37 C36 C35 124.6(7) . . ?
C37 C36 H36 117.7 . . ?
C35 C36 H36 117.7 . . ?
C36 C37 C38 115.1(8) . . ?
C36 C37 C40 125.4(8) . . ?
C38 C37 C40 119.5(8) . . ?
C39 C38 C37 122.6(8) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C34 119.8(7) . . ?
C38 C39 C44 118.1(8) . . ?
C34 C39 C44 122.0(8) . . ?
C43 C40 C37 112.7(10) . . ?
C43 C40 C41 112.7(10) . . ?
C37 C40 C41 113.1(10) . . ?
C43 C40 C42 105.1(12) . . ?
C37 C40 C42 110.8(9) . . ?
C41 C40 C42 101.5(9) . . ?
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 . . ?
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 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C39 112.0(8) 4_565 . ?
C39 C44 H44A 109.2 4_565 . ?
C39 C44 H44A 109.2 . . ?
C39 C44 H44B 109.2 4_565 . ?
C39 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C2 C45 C2 114.6(15) 4_565 . ?
C2 C45 H45A 108.6 4_565 . ?
C2 C45 H45A 108.6 . . ?
C2 C45 H45B 108.6 4_565 . ?
C2 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
O5 C46 C47 119.2(6) . . ?
O5 C46 C51 118.1(7) . . ?
C47 C46 C51 122.7(7) . . ?
C46 C47 C48 116.8(7) . . ?
C46 C47 C90 123.4(7) . . ?
C48 C47 C90 119.8(8) . . ?
C47 C48 C49 123.0(8) . . ?
C47 C48 H48 118.5 . . ?
C49 C48 H48 118.5 . . ?
C50 C49 C48 116.3(7) . . ?
C50 C49 C52 122.8(7) . . ?
C48 C49 C52 120.8(8) . . ?
C49 C50 C51 124.3(7) . . ?
C49 C50 H50 117.9 . . ?
C51 C50 H50 117.9 . . ?
C50 C51 C46 116.6(8) . . ?
C50 C51 C56 121.3(7) . . ?
C46 C51 C56 122.0(7) . . ?
C54 C52 C49 109.4(10) . . ?
C54X C52 C49 112.1(11) . . ?
C54 C52 C53 115.3(11) . . ?
C49 C52 C53 112.6(8) . . ?
C54X C52 C55X 109.1(13) . . ?
C49 C52 C55X 114.2(12) . . ?
C54 C52 C55 105.6(10) . . ?
C49 C52 C55 106.6(8) . . ?
C53 C52 C55 106.7(10) . . ?
C54X C52 C53X 108.2(14) . . ?
C49 C52 C53X 111.2(11) . . ?
C55X C52 C53X 101.5(13) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C53X H53D 109.5 . . ?
C52 C53X H53E 109.5 . . ?
H53D C53X H53E 109.5 . . ?
C52 C53X H53F 109.5 . . ?
H53D C53X H53F 109.5 . . ?
H53E C53X H53F 109.5 . . ?
C52 C54X H54D 109.5 . . ?
C52 C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C52 C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C52 C55X H55D 109.5 . . ?
C52 C55X H55E 109.5 . . ?
H55D C55X H55E 109.5 . . ?
C52 C55X H55F 109.5 . . ?
H55D C55X H55F 109.5 . . ?
H55E C55X H55F 109.5 . . ?
C58 C56 C51 112.1(7) . . ?
C58 C56 H56A 109.2 . . ?
C51 C56 H56A 109.2 . . ?
C58 C56 H56B 109.2 . . ?
C51 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
O6 C57 C58 117.8(7) . . ?
O6 C57 C62 118.7(7) . . ?
C58 C57 C62 123.5(7) . . ?
C57 C58 C59 117.1(8) . . ?
C57 C58 C56 124.0(6) . . ?
C59 C58 C56 118.8(8) . . ?
C60 C59 C58 120.7(8) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C61 C60 C59 117.8(7) . . ?
C61 C60 C63 124.2(10) . . ?
C59 C60 C63 117.9(10) . . ?
C62 C61 C60 123.3(9) . . ?
C62 C61 H61 118.3 . . ?
C60 C61 H61 118.3 . . ?
C61 C62 C57 117.5(8) . . ?
C61 C62 C67 120.4(8) . . ?
C57 C62 C67 122.0(6) . . ?
C65 C63 C64 114.9(12) . . ?
C65 C63 C60 111.1(10) . . ?
C64 C63 C60 110.2(8) . . ?
C65 C63 C66 105.5(11) . . ?
C64 C63 C66 104.5(12) . . ?
C60 C63 C66 110.2(10) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C62 118.0(7) . . ?
C69 C67 H67A 107.8 . . ?
C62 C67 H67A 107.8 . . ?
C69 C67 H67B 107.8 . . ?
C62 C67 H67B 107.8 . . ?
H67A C67 H67B 107.1 . . ?
C69 C68 O7 118.5(8) . . ?
C69 C68 C73 121.8(7) . . ?
O7 C68 C73 119.7(7) . . ?
C68 C69 C70 118.6(8) . . ?
C68 C69 C67 121.6(7) . . ?
C70 C69 C67 119.8(7) . . ?
C71 C70 C69 121.6(8) . . ?
C71 C70 H70 119.2 . . ?
C69 C70 H70 119.2 . . ?
C70 C71 C72 117.5(7) . . ?
C70 C71 C74 122.1(8) . . ?
C72 C71 C74 120.3(9) . . ?
C73 C72 C71 123.1(9) . . ?
C73 C72 H72 118.4 . . ?
C71 C72 H72 118.4 . . ?
C72 C73 C68 117.4(8) . . ?
C72 C73 C78 120.7(9) . . ?
C68 C73 C78 121.8(7) . . ?
C75 C74 C76 109.9(9) . . ?
C75 C74 C77 105.2(10) . . ?
C76 C74 C77 108.8(11) . . ?
C75 C74 C71 112.9(9) . . ?
C76 C74 C71 110.5(9) . . ?
C77 C74 C71 109.3(8) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C80 C78 C73 107.5(6) . . ?
C80 C78 H78A 110.2 . . ?
C73 C78 H78A 110.2 . . ?
C80 C78 H78B 110.2 . . ?
C73 C78 H78B 110.2 . . ?
H78A C78 H78B 108.5 . . ?
O8 C79 C84 122.0(7) . . ?
O8 C79 C80 118.7(8) . . ?
C84 C79 C80 119.3(9) . . ?
C81 C80 C79 116.9(8) . . ?
C81 C80 C78 120.7(8) . . ?
C79 C80 C78 122.2(9) . . ?
C82 C81 C80 125.8(9) . . ?
C82 C81 H81 117.1 . . ?
C80 C81 H81 117.1 . . ?
C81 C82 C83 114.6(10) . . ?
C81 C82 C85 118.9(11) . . ?
C83 C82 C85 126.4(12) . . ?
C81 C82 C85X 130.5(14) . . ?
C83 C82 C85X 113.8(14) . . ?
C84 C83 C82 123.4(10) . . ?
C84 C83 H83 118.3 . . ?
C82 C83 H83 118.3 . . ?
C83 C84 C79 119.9(8) . . ?
C83 C84 C89 121.5(9) . . ?
C79 C84 C89 118.6(9) . . ?
C82 C85 C87 110.8(17) . . ?
C82 C85 C86 112.0(14) . . ?
C87 C85 C86 107.0(15) . . ?
C82 C85 C88 108.8(15) . . ?
C87 C85 C88 108.8(14) . . ?
C86 C85 C88 109.4(18) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87X C85X C88X 106(2) . . ?
C87X C85X C86X 107(2) . . ?
C88X C85X C86X 114(3) . . ?
C87X C85X C82 109(3) . . ?
C88X C85X C82 102(2) . . ?
C86X C85X C82 118(2) . . ?
C85X C86X H86D 109.5 . . ?
C85X C86X H86E 109.5 . . ?
H86D C86X H86E 109.5 . . ?
C85X C86X H86F 109.5 . . ?
H86D C86X H86F 109.5 . . ?
H86E C86X H86F 109.5 . . ?
C85X C87X H87D 109.5 . . ?
C85X C87X H87E 109.5 . . ?
H87D C87X H87E 109.5 . . ?
C85X C87X H87F 109.5 . . ?
H87D C87X H87F 109.5 . . ?
H87E C87X H87F 109.5 . . ?
C85X C88X H88D 109.5 . . ?
C85X C88X H88E 109.5 . . ?
H88D C88X H88E 109.5 . . ?
C85X C88X H88F 109.5 . . ?
H88D C88X H88F 109.5 . . ?
H88E C88X H88F 109.5 . . ?
C84 C89 C84 110.6(9) 4_565 . ?
C84 C89 H89A 109.5 4_565 . ?
C84 C89 H89A 109.5 . . ?
C84 C89 H89B 109.5 4_565 . ?
C84 C89 H89B 109.5 . . ?
H89A C89 H89B 108.1 . . ?
C47 C90 C47 113.2(8) . 4_565 ?
C47 C90 H90A 108.9 . . ?
C47 C90 H90A 108.9 4_565 . ?
C47 C90 H90B 108.9 . . ?
C47 C90 H90B 108.9 4_565 . ?
H90A C90 H90B 107.8 . . ?
F6 Na1 F6 86.1(2) . 4_565 ?
F6 Na1 N1 151.8(4) . . ?
F6 Na1 N1 87.3(3) 4_565 . ?
F6 Na1 N1 87.3(3) . 4_565 ?
F6 Na1 N1 151.8(4) 4_565 4_565 ?
N1 Na1 N1 85.8(6) . 4_565 ?
F6 Na1 N2 99.1(3) . . ?
F6 Na1 N2 99.1(3) 4_565 . ?
N1 Na1 N2 109.0(4) . . ?
N1 Na1 N2 109.0(4) 4_565 . ?
F6 Na1 Ti3 76.49(15) . 4_565 ?
F6 Na1 Ti3 22.09(13) 4_565 4_565 ?
N1 Na1 Ti3 87.3(3) . 4_565 ?
N1 Na1 Ti3 130.1(3) 4_565 4_565 ?
N2 Na1 Ti3 119.9(3) . 4_565 ?
F6 Na1 Ti3 22.09(13) . . ?
F6 Na1 Ti3 76.49(15) 4_565 . ?
N1 Na1 Ti3 130.1(3) . . ?
N1 Na1 Ti3 87.3(3) 4_565 . ?
N2 Na1 Ti3 119.9(3) . . ?
Ti3 Na1 Ti3 61.03(8) 4_565 . ?
C91 N1 Na1 153.1(14) . . ?
N1 C91 C92 177.2(16) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 N2 Na1 164.3(15) . . ?
N2 C93 C94 179(2) . . ?
N3 C95 C96 174(2) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C96 H96A 109.5(3) . 4_565 ?
H96A C96 H96A 140.4 . 4_565 ?
H96B C96 H96A 63.2 . 4_565 ?
H96C C96 H96A 49.3 . 4_565 ?
C95 C96 H96B 109(2) . 4_565 ?
H96A C96 H96B 63.2 . 4_565 ?
H96B C96 H96B 49.3 . 4_565 ?
H96C C96 H96B 140.4 . 4_565 ?
H96A C96 H96B 109.5 4_565 4_565 ?
C95 C96 H96C 109(2) . 4_565 ?
H96A C96 H96C 49.3 . 4_565 ?
H96B C96 H96C 140.4 . 4_565 ?
H96C C96 H96C 63.2 . 4_565 ?
H96A C96 H96C 109.5 4_565 4_565 ?
H96B C96 H96C 109.5 4_565 4_565 ?
F8 Na2 F8 76.2(2) . 4_565 ?
F8 Na2 N5 149.8(7) . 4_565 ?
F8 Na2 N5 87.2(5) 4_565 4_565 ?
F8 Na2 N5 87.2(5) . . ?
F8 Na2 N5 149.8(7) 4_565 . ?
N5 Na2 N5 95.4(12) 4_565 . ?
F8 Na2 O9 72.6(3) . . ?
F8 Na2 O9 72.6(3) 4_565 . ?
N5 Na2 O9 78.4(7) 4_565 . ?
N5 Na2 O9 78.4(7) . . ?
F8 Na2 N4 105.8(4) . . ?
F8 Na2 N4 105.8(3) 4_565 . ?
N5 Na2 N4 102.9(7) 4_565 . ?
N5 Na2 N4 102.9(7) . . ?
O9 Na2 N4 177.9(5) . . ?
F8 Na2 Ca1 43.58(15) . . ?
F8 Na2 Ca1 43.58(15) 4_565 . ?
N5 Na2 Ca1 108.0(6) 4_565 . ?
N5 Na2 Ca1 108.0(6) . . ?
O9 Na2 Ca1 44.7(2) . . ?
N4 Na2 Ca1 133.2(4) . . ?
C97 N4 Na2 165.0(17) . . ?
N4 C97 C98 170(2) . . ?
C99 N5 Na2 165(2) . . ?
N5 C99 C100 170(3) . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
N6 C101 C102 178.4(19) . . ?
C101 C102 H10J 109.5 . . ?
C101 C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
C101 C102 H10L 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
N7 C103 C104 176(3) . . ?
C103 C104 H10M 109.5 . . ?
C103 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C103 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
N8 C105 C106 176(2) . . ?
C105 C106 H10P 109.5 . . ?
C105 C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
C105 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.757(7) . ?
Ti1 O2 1.790(6) . ?
Ti1 F1 1.903(7) . ?
Ti1 F2 1.957(6) . ?
Ti1 F3 2.009(4) . ?
Ti1 F9 2.010(3) . ?
Ti1 Ca1 3.716(3) . ?
Ti2 O4 1.760(6) . ?
Ti2 O3 1.775(4) . ?
Ti2 F4 1.907(4) . ?
Ti2 F3 1.938(4) . ?
Ti2 F10 2.0063(14) . ?
Ti2 F5 2.020(4) . ?
Ti2 Ca1 3.850(2) . ?
Ti3 O6 1.796(4) . ?
Ti3 O5 1.802(5) . ?
Ti3 F6 1.806(5) . ?
Ti3 F11 1.9688(15) . ?
Ti3 F7 1.983(4) . ?
Ti3 F4 2.012(5) . ?
Ti3 Na1 3.781(4) . ?
Ti4 O8 1.782(6) . ?
Ti4 O7 1.797(4) . ?
Ti4 F8 1.839(4) . ?
Ti4 F7 1.956(4) . ?
Ti4 F12 2.0104(16) . ?
Ti4 F5 2.036(5) . ?
Ti4 Ca1 3.587(3) . ?
Ca1 F9 2.618(8) . ?
Ca1 F8 2.716(5) . ?
Ca1 F8 2.716(5) 4_565 ?
Ca1 O9 2.776(11) . ?
Ca1 F12 2.858(7) . ?
Ca1 F5 2.869(4) 4_565 ?
Ca1 F5 2.869(4) . ?
Ca1 F1 2.889(6) . ?
Ca1 F1 2.889(6) 4_565 ?
Ca1 F10 3.027(5) . ?
F6 Na1 2.391(5) . ?
F8 Na2 2.700(6) . ?
O1 C1 1.389(12) . ?
O2 C12 1.357(11) . ?
O3 C23 1.379(8) . ?
O5 C46 1.360(8) . ?
O4 C34 1.367(9) . ?
O6 C57 1.381(8) . ?
O7 C68 1.390(9) . ?
O8 C79 1.325(10) . ?
O9 Na2 3.00(2) . ?
C1 C2 1.386(15) . ?
C1 C6 1.400(15) . ?
C2 C3 1.390(13) . ?
C2 C45 1.498(14) . ?
C3 C4 1.401(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.352(16) . ?
C4 C7 1.545(15) . ?
C5 C6 1.394(14) . ?
C5 H5 0.9500 . ?
C6 C11 1.507(16) . ?
C7 C9X 1.50(2) . ?
C7 C9 1.51(2) . ?
C7 C8X 1.591(19) . ?
C7 C10 1.595(18) . ?
C7 C10X 1.60(2) . ?
C7 C8 1.602(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C13 1.367(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.335(17) . ?
C12 C13 1.419(18) . ?
C13 C14 1.434(18) . ?
C14 C15 1.34(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.40(2) . ?
C15 C18X 1.54(3) . ?
C15 C18 1.68(3) . ?
C16 C17 1.435(12) . ?
C16 H16 0.9500 . ?
C17 C22 1.480(16) . ?
C18 C19 1.452(19) . ?
C18 C21 1.474(18) . ?
C18 C20 1.76(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18X C21X 1.48(2) . ?
C18X C19X 1.49(2) . ?
C18X C20X 1.74(3) . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.533(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.377(10) . ?
C23 C24 1.419(10) . ?
C24 C25 1.371(10) . ?
C25 C26 1.366(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(10) . ?
C26 C29 1.547(11) . ?
C27 C28 1.413(10) . ?
C27 H27 0.9500 . ?
C28 C33 1.498(9) . ?
C29 C32 1.523(9) . ?
C29 C31 1.523(12) . ?
C29 C30X 1.524(9) . ?
C29 C32X 1.524(9) . ?
C29 C31X 1.528(11) . ?
C29 C30 1.531(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30X H30D 0.9800 . ?
C30X H30E 0.9800 . ?
C30X H30F 0.9800 . ?
C31X H31D 0.9800 . ?
C31X H31E 0.9800 . ?
C31X H31F 0.9800 . ?
C32X H32D 0.9800 . ?
C32X H32E 0.9800 . ?
C32X H32F 0.9800 . ?
C33 C35 1.458(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.369(10) . ?
C34 C35 1.408(9) . ?
C35 C36 1.388(10) . ?
C36 C37 1.381(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.420(10) . ?
C37 C40 1.487(13) . ?
C38 C39 1.356(10) . ?
C38 H38 0.9500 . ?
C39 C44 1.526(9) . ?
C40 C43 1.415(15) . ?
C40 C41 1.541(14) . ?
C40 C42 1.621(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.372(10) . ?
C46 C51 1.411(10) . ?
C47 C48 1.406(10) . ?
C47 C90 1.515(9) . ?
C48 C49 1.407(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.360(11) . ?
C49 C52 1.504(11) . ?
C50 C51 1.392(10) . ?
C50 H50 0.9500 . ?
C51 C56 1.519(11) . ?
C52 C54 1.451(16) . ?
C52 C54X 1.493(19) . ?
C52 C53 1.552(12) . ?
C52 C55X 1.568(15) . ?
C52 C55 1.611(13) . ?
C52 C53X 1.629(15) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C53X H53D 0.9800 . ?
C53X H53E 0.9800 . ?
C53X H53F 0.9800 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C55X H55D 0.9800 . ?
C55X H55E 0.9800 . ?
C55X H55F 0.9800 . ?
C56 C58 1.495(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.382(10) . ?
C57 C62 1.386(11) . ?
C58 C59 1.423(10) . ?
C59 C60 1.414(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.380(12) . ?
C60 C63 1.520(11) . ?
C61 C62 1.375(10) . ?
C61 H61 0.9500 . ?
C62 C67 1.494(11) . ?
C63 C65 1.427(16) . ?
C63 C64 1.465(14) . ?
C63 C66 1.552(18) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.489(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.376(10) . ?
C68 C73 1.392(11) . ?
C69 C70 1.405(10) . ?
C70 C71 1.378(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.387(11) . ?
C71 C74 1.534(12) . ?
C72 C73 1.384(11) . ?
C72 H72 0.9500 . ?
C73 C78 1.522(11) . ?
C74 C75 1.493(15) . ?
C74 C76 1.523(14) . ?
C74 C77 1.530(15) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C80 1.467(11) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C84 1.382(11) . ?
C79 C80 1.426(11) . ?
C80 C81 1.365(12) . ?
C81 C82 1.360(13) . ?
C81 H81 0.9500 . ?
C82 C83 1.410(13) . ?
C82 C85 1.50(2) . ?
C82 C85X 1.63(4) . ?
C83 C84 1.345(12) . ?
C83 H83 0.9500 . ?
C84 C89 1.546(10) . ?
C85 C87 1.54(2) . ?
C85 C86 1.570(17) . ?
C85 C88 1.570(18) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C85X C87X 1.53(2) . ?
C85X C88X 1.568(19) . ?
C85X C86X 1.57(2) . ?
C86X H86D 0.9800 . ?
C86X H86E 0.9800 . ?
C86X H86F 0.9800 . ?
C87X H87D 0.9800 . ?
C87X H87E 0.9800 . ?
C87X H87F 0.9800 . ?
C88X H88D 0.9800 . ?
C88X H88E 0.9800 . ?
C88X H88F 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
Na1 N1 2.559(13) . ?
Na1 N1 2.559(13) 4_565 ?
Na1 N2 2.60(2) . ?
N1 C91 1.179(11) . ?
C91 C92 1.414(12) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N2 C93 1.203(14) . ?
C93 C94 1.404(14) . ?
N3 C95 1.248(13) . ?
C95 C96 1.339(13) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 H96A 0.980(14) 4_565 ?
C96 H96B 0.98(9) 4_565 ?
C96 H96C 0.98(10) 4_565 ?
Na2 N5 2.757(17) 4_565 ?
Na2 N5 2.757(17) . ?
Na2 N4 3.00(2) . ?
N4 C97 1.252(14) . ?
C97 C98 1.380(15) . ?
N5 C99 1.218(14) . ?
C99 C100 1.351(14) . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
N6 C101 1.155(11) . ?
C101 C102 1.356(10) . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
N7 C103 1.204(13) . ?
C103 C104 1.407(13) . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
N8 C105 1.224(13) . ?
C105 C106 1.400(13) . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Ti3 F6 Na1 -138.1(3) . . . . ?
O5 Ti3 F6 Na1 -38.2(3) . . . . ?
F11 Ti3 F6 Na1 51.6(3) . . . . ?
F7 Ti3 F6 Na1 133.5(2) . . . . ?
F4 Ti3 F6 Na1 81.0(10) . . . . ?
O8 Ti4 F8 Na2 -28.1(3) . . . . ?
O7 Ti4 F8 Na2 -126.5(3) . . . . ?
F7 Ti4 F8 Na2 98.6(10) . . . . ?
F12 Ti4 F8 Na2 61.7(3) . . . . ?
F5 Ti4 F8 Na2 143.0(3) . . . . ?
Ca1 Ti4 F8 Na2 102.6(3) . . . . ?
O8 Ti4 F8 Ca1 -130.77(19) . . . . ?
O7 Ti4 F8 Ca1 130.8(2) . . . . ?
F7 Ti4 F8 Ca1 -4.0(10) . . . . ?
F12 Ti4 F8 Ca1 -40.9(2) . . . . ?
F5 Ti4 F8 Ca1 40.37(16) . . . . ?
O2 Ti1 O1 C1 -30(3) . . . . ?
F1 Ti1 O1 C1 67(3) . . . . ?
F2 Ti1 O1 C1 -122(3) . . . . ?
F3 Ti1 O1 C1 153.5(19) . . . . ?
F9 Ti1 O1 C1 151(3) . . . . ?
Ca1 Ti1 O1 C1 116(2) . . . . ?
O1 Ti1 O2 C12 49.9(13) . . . . ?
F1 Ti1 O2 C12 -46.5(12) . . . . ?
F2 Ti1 O2 C12 144.8(12) . . . . ?
F3 Ti1 O2 C12 -130.7(12) . . . . ?
Ca1 Ti1 O2 C12 -85.1(12) . . . . ?
O4 Ti2 O3 C23 17.2(10) . . . . ?
F4 Ti2 O3 C23 112.5(10) . . . . ?
F3 Ti2 O3 C23 -77.9(10) . . . . ?
F5 Ti2 O3 C23 -163.9(10) . . . . ?
Ca1 Ti2 O3 C23 -125.9(9) . . . . ?
O6 Ti3 O5 C46 -38.4(9) . . . . ?
F6 Ti3 O5 C46 -138.3(9) . . . . ?
F11 Ti3 O5 C46 133.2(9) . . . . ?
F7 Ti3 O5 C46 89.4(13) . . . . ?
F4 Ti3 O5 C46 50.9(9) . . . . ?
Na1 Ti3 O5 C46 -157.1(9) . . . . ?
O3 Ti2 O4 C34 -11.3(12) . . . . ?
F4 Ti2 O4 C34 -107.8(11) . . . . ?
F3 Ti2 O4 C34 81.4(11) . . . . ?
F10 Ti2 O4 C34 163.7(11) . . . . ?
Ca1 Ti2 O4 C34 126.8(11) . . . . ?
O5 Ti3 O6 C57 33.6(10) . . . . ?
F6 Ti3 O6 C57 132.2(10) . . . . ?
F11 Ti3 O6 C57 -101.9(14) . . . . ?
F7 Ti3 O6 C57 -137.6(10) . . . . ?
F4 Ti3 O6 C57 -54.4(10) . . . . ?
Na1 Ti3 O6 C57 109.6(10) . . . . ?
O8 Ti4 O7 C68 37.5(9) . . . . ?
F8 Ti4 O7 C68 137.0(9) . . . . ?
F7 Ti4 O7 C68 -51.5(9) . . . . ?
F5 Ti4 O7 C68 -136.1(9) . . . . ?
Ca1 Ti4 O7 C68 -179.8(8) . . . . ?
O7 Ti4 O8 C79 -44.1(8) . . . . ?
F8 Ti4 O8 C79 -143.4(8) . . . . ?
F7 Ti4 O8 C79 46.2(8) . . . . ?
F12 Ti4 O8 C79 130.7(8) . . . . ?
F5 Ti4 O8 C79 97.1(13) . . . . ?
Ca1 Ti4 O8 C79 173.3(7) . . . . ?
Ti1 O1 C1 C2 -130(2) . . . . ?
Ti1 O1 C1 C6 46(3) . . . . ?
O1 C1 C2 C3 176.0(12) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
O1 C1 C2 C45 -6(2) . . . . ?
C6 C1 C2 C45 178.5(14) . . . . ?
C1 C2 C3 C4 1.5(19) . . . . ?
C45 C2 C3 C4 -176.9(13) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C2 C3 C4 C7 179.4(12) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C7 C4 C5 C6 178.8(14) . . . . ?
C4 C5 C6 C1 2(2) . . . . ?
C4 C5 C6 C11 -173.3(15) . . . . ?
C2 C1 C6 C5 -2(2) . . . . ?
O1 C1 C6 C5 -177.5(13) . . . . ?
C2 C1 C6 C11 173.3(15) . . . . ?
O1 C1 C6 C11 -3(2) . . . . ?
C5 C4 C7 C9X 96(3) . . . . ?
C3 C4 C7 C9X -85(2) . . . . ?
C5 C4 C7 C9 138(2) . . . . ?
C3 C4 C7 C9 -43(2) . . . . ?
C5 C4 C7 C8X -12(3) . . . . ?
C3 C4 C7 C8X 167(2) . . . . ?
C5 C4 C7 C10 -112.4(19) . . . . ?
C3 C4 C7 C10 66.5(19) . . . . ?
C5 C4 C7 C10X -157(3) . . . . ?
C3 C4 C7 C10X 22(3) . . . . ?
C5 C4 C7 C8 22(2) . . . . ?
C3 C4 C7 C8 -159.4(19) . . . . ?
C5 C6 C11 C13 93.5(18) . . . . ?
C1 C6 C11 C13 -81.2(19) . . . . ?
Ti1 O2 C12 C17 105.6(11) . . . . ?
Ti1 O2 C12 C13 -79.6(14) . . . . ?
C6 C11 C13 C12 92.8(14) . . . . ?
C6 C11 C13 C14 -78.3(17) . . . . ?
C17 C12 C13 C11 -177.6(12) . . . . ?
O2 C12 C13 C11 7.8(17) . . . . ?
C17 C12 C13 C14 -5.9(16) . . . . ?
O2 C12 C13 C14 179.5(9) . . . . ?
C11 C13 C14 C15 176.7(16) . . . . ?
C12 C13 C14 C15 5(2) . . . . ?
C13 C14 C15 C16 -4(2) . . . . ?
C13 C14 C15 C18X 176.2(13) . . . . ?
C13 C14 C15 C18 -177.6(14) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C18X C15 C16 C17 -176.5(16) . . . . ?
C18 C15 C16 C17 178.8(11) . . . . ?
O2 C12 C17 C16 -179.3(8) . . . . ?
C13 C12 C17 C16 6.3(16) . . . . ?
O2 C12 C17 C22 1.7(15) . . . . ?
C13 C12 C17 C22 -172.8(9) . . . . ?
C15 C16 C17 C12 -4.8(16) . . . . ?
C15 C16 C17 C22 174.3(10) . . . . ?
C14 C15 C18 C19 159(2) . . . . ?
C16 C15 C18 C19 -15(2) . . . . ?
C14 C15 C18 C21 -65(3) . . . . ?
C16 C15 C18 C21 121.1(18) . . . . ?
C14 C15 C18 C20 41(2) . . . . ?
C16 C15 C18 C20 -133.8(13) . . . . ?
C14 C15 C18X C21X -134(2) . . . . ?
C16 C15 C18X C21X 46(3) . . . . ?
C14 C15 C18X C19X 113(2) . . . . ?
C16 C15 C18X C19X -67(3) . . . . ?
C14 C15 C18X C20X -7(2) . . . . ?
C16 C15 C18X C20X 172.8(17) . . . . ?
C12 C17 C22 C24 77.1(11) . . . . ?
C16 C17 C22 C24 -102.0(10) . . . . ?
Ti2 O3 C23 C28 -56.8(14) . . . . ?
Ti2 O3 C23 C24 124.9(9) . . . . ?
C28 C23 C24 C25 2.2(13) . . . . ?
O3 C23 C24 C25 -179.5(8) . . . . ?
C28 C23 C24 C22 -179.2(9) . . . . ?
O3 C23 C24 C22 -0.9(13) . . . . ?
C17 C22 C24 C25 45.9(12) . . . . ?
C17 C22 C24 C23 -132.7(9) . . . . ?
C23 C24 C25 C26 0.3(14) . . . . ?
C22 C24 C25 C26 -178.3(9) . . . . ?
C24 C25 C26 C27 -1.8(15) . . . . ?
C24 C25 C26 C29 173.7(9) . . . . ?
C25 C26 C27 C28 0.8(13) . . . . ?
C29 C26 C27 C28 -174.6(8) . . . . ?
O3 C23 C28 C27 178.7(7) . . . . ?
C24 C23 C28 C27 -3.0(12) . . . . ?
O3 C23 C28 C33 6.2(12) . . . . ?
C24 C23 C28 C33 -175.6(8) . . . . ?
C26 C27 C28 C23 1.5(12) . . . . ?
C26 C27 C28 C33 174.3(8) . . . . ?
C25 C26 C29 C32 157(2) . . . . ?
C27 C26 C29 C32 -27(2) . . . . ?
C25 C26 C29 C31 31(2) . . . . ?
C27 C26 C29 C31 -154(2) . . . . ?
C25 C26 C29 C30X -61(2) . . . . ?
C27 C26 C29 C30X 114.2(19) . . . . ?
C25 C26 C29 C32X 175.8(15) . . . . ?
C27 C26 C29 C32X -8.9(17) . . . . ?
C25 C26 C29 C31X 57.9(18) . . . . ?
C27 C26 C29 C31X -126.9(17) . . . . ?
C25 C26 C29 C30 -87(2) . . . . ?
C27 C26 C29 C30 89(2) . . . . ?
C23 C28 C33 C35 88.5(9) . . . . ?
C27 C28 C33 C35 -83.9(8) . . . . ?
Ti2 O4 C34 C39 -131.5(10) . . . . ?
Ti2 O4 C34 C35 49.7(14) . . . . ?
O4 C34 C35 C36 178.7(6) . . . . ?
C39 C34 C35 C36 0.0(10) . . . . ?
O4 C34 C35 C33 -7.2(10) . . . . ?
C39 C34 C35 C33 174.0(7) . . . . ?
C28 C33 C35 C36 89.7(8) . . . . ?
C28 C33 C35 C34 -84.1(8) . . . . ?
C34 C35 C36 C37 2.2(11) . . . . ?
C33 C35 C36 C37 -172.0(7) . . . . ?
C35 C36 C37 C38 -1.5(11) . . . . ?
C35 C36 C37 C40 179.8(9) . . . . ?
C36 C37 C38 C39 -1.3(12) . . . . ?
C40 C37 C38 C39 177.4(9) . . . . ?
C37 C38 C39 C34 3.4(12) . . . . ?
C37 C38 C39 C44 179.8(7) . . . . ?
O4 C34 C39 C38 178.6(6) . . . . ?
C35 C34 C39 C38 -2.6(10) . . . . ?
O4 C34 C39 C44 2.3(10) . . . . ?
C35 C34 C39 C44 -178.9(7) . . . . ?
C36 C37 C40 C43 -123.7(12) . . . . ?
C38 C37 C40 C43 57.7(13) . . . . ?
C36 C37 C40 C41 5.6(15) . . . . ?
C38 C37 C40 C41 -173.0(9) . . . . ?
C36 C37 C40 C42 118.8(10) . . . . ?
C38 C37 C40 C42 -59.8(13) . . . . ?
C38 C39 C44 C39 75.6(11) . . . 4_565 ?
C34 C39 C44 C39 -108.0(9) . . . 4_565 ?
C1 C2 C45 C2 -104.1(14) . . . 4_565 ?
C3 C2 C45 C2 74.2(17) . . . 4_565 ?
Ti3 O5 C46 C47 -109.6(9) . . . . ?
Ti3 O5 C46 C51 70.4(11) . . . . ?
O5 C46 C47 C48 -177.1(6) . . . . ?
C51 C46 C47 C48 3.0(11) . . . . ?
O5 C46 C47 C90 3.8(11) . . . . ?
C51 C46 C47 C90 -176.1(7) . . . . ?
C46 C47 C48 C49 1.3(11) . . . . ?
C90 C47 C48 C49 -179.6(7) . . . . ?
C47 C48 C49 C50 -3.7(12) . . . . ?
C47 C48 C49 C52 178.8(7) . . . . ?
C48 C49 C50 C51 2.1(12) . . . . ?
C52 C49 C50 C51 179.5(7) . . . . ?
C49 C50 C51 C46 1.8(12) . . . . ?
C49 C50 C51 C56 -174.9(8) . . . . ?
O5 C46 C51 C50 175.6(6) . . . . ?
C47 C46 C51 C50 -4.5(11) . . . . ?
O5 C46 C51 C56 -7.7(11) . . . . ?
C47 C46 C51 C56 172.2(7) . . . . ?
C50 C49 C52 C54 57.2(13) . . . . ?
C48 C49 C52 C54 -125.5(11) . . . . ?
C50 C49 C52 C54X -115.5(15) . . . . ?
C48 C49 C52 C54X 61.9(15) . . . . ?
C50 C49 C52 C53 -173.3(11) . . . . ?
C48 C49 C52 C53 4.0(13) . . . . ?
C50 C49 C52 C55X 9.2(15) . . . . ?
C48 C49 C52 C55X -173.5(13) . . . . ?
C50 C49 C52 C55 -56.5(12) . . . . ?
C48 C49 C52 C55 120.8(10) . . . . ?
C50 C49 C52 C53X 123.2(15) . . . . ?
C48 C49 C52 C53X -59.5(15) . . . . ?
C50 C51 C56 C58 88.7(8) . . . . ?
C46 C51 C56 C58 -87.9(9) . . . . ?
Ti3 O6 C57 C58 -61.9(13) . . . . ?
Ti3 O6 C57 C62 120.2(9) . . . . ?
O6 C57 C58 C59 -179.9(7) . . . . ?
C62 C57 C58 C59 -2.0(12) . . . . ?
O6 C57 C58 C56 2.8(12) . . . . ?
C62 C57 C58 C56 -179.3(8) . . . . ?
C51 C56 C58 C57 89.4(10) . . . . ?
C51 C56 C58 C59 -87.9(8) . . . . ?
C57 C58 C59 C60 1.5(12) . . . . ?
C56 C58 C59 C60 178.9(8) . . . . ?
C58 C59 C60 C61 0.5(13) . . . . ?
C58 C59 C60 C63 177.7(8) . . . . ?
C59 C60 C61 C62 -2.2(14) . . . . ?
C63 C60 C61 C62 -179.3(9) . . . . ?
C60 C61 C62 C57 1.8(13) . . . . ?
C60 C61 C62 C67 -178.8(8) . . . . ?
O6 C57 C62 C61 178.3(7) . . . . ?
C58 C57 C62 C61 0.4(13) . . . . ?
O6 C57 C62 C67 -1.1(12) . . . . ?
C58 C57 C62 C67 -179.0(8) . . . . ?
C61 C60 C63 C65 106.2(14) . . . . ?
C59 C60 C63 C65 -70.9(14) . . . . ?
C61 C60 C63 C64 -125.2(12) . . . . ?
C59 C60 C63 C64 57.7(15) . . . . ?
C61 C60 C63 C66 -10.4(15) . . . . ?
C59 C60 C63 C66 172.6(10) . . . . ?
C61 C62 C67 C69 -97.2(9) . . . . ?
C57 C62 C67 C69 82.2(9) . . . . ?
Ti4 O7 C68 C69 111.8(10) . . . . ?
Ti4 O7 C68 C73 -67.2(11) . . . . ?
O7 C68 C69 C70 179.2(7) . . . . ?
C73 C68 C69 C70 -1.7(12) . . . . ?
O7 C68 C69 C67 1.4(11) . . . . ?
C73 C68 C69 C67 -179.6(7) . . . . ?
C62 C67 C69 C68 -140.2(8) . . . . ?
C62 C67 C69 C70 42.0(10) . . . . ?
C68 C69 C70 C71 0.1(13) . . . . ?
C67 C69 C70 C71 178.0(8) . . . . ?
C69 C70 C71 C72 0.3(13) . . . . ?
C69 C70 C71 C74 177.9(8) . . . . ?
C70 C71 C72 C73 1.1(13) . . . . ?
C74 C71 C72 C73 -176.6(9) . . . . ?
C71 C72 C73 C68 -2.6(13) . . . . ?
C71 C72 C73 C78 173.5(8) . . . . ?
C69 C68 C73 C72 3.0(12) . . . . ?
O7 C68 C73 C72 -178.0(7) . . . . ?
C69 C68 C73 C78 -173.2(8) . . . . ?
O7 C68 C73 C78 5.8(12) . . . . ?
C70 C71 C74 C75 10.4(14) . . . . ?
C72 C71 C74 C75 -172.0(10) . . . . ?
C70 C71 C74 C76 134.0(11) . . . . ?
C72 C71 C74 C76 -48.4(13) . . . . ?
C70 C71 C74 C77 -106.3(11) . . . . ?
C72 C71 C74 C77 71.2(12) . . . . ?
C72 C73 C78 C80 -88.4(9) . . . . ?
C68 C73 C78 C80 87.6(10) . . . . ?
Ti4 O8 C79 C84 -101.9(9) . . . . ?
Ti4 O8 C79 C80 76.8(10) . . . . ?
O8 C79 C80 C81 178.4(7) . . . . ?
C84 C79 C80 C81 -2.8(11) . . . . ?
O8 C79 C80 C78 -6.6(10) . . . . ?
C84 C79 C80 C78 172.1(7) . . . . ?
C73 C78 C80 C81 84.2(10) . . . . ?
C73 C78 C80 C79 -90.6(9) . . . . ?
C79 C80 C81 C82 2.7(14) . . . . ?
C78 C80 C81 C82 -172.4(9) . . . . ?
C80 C81 C82 C83 0.2(15) . . . . ?
C80 C81 C82 C85 -177.8(12) . . . . ?
C80 C81 C82 C85X 167.9(15) . . . . ?
C81 C82 C83 C84 -3.1(14) . . . . ?
C85 C82 C83 C84 174.7(12) . . . . ?
C85X C82 C83 C84 -172.9(13) . . . . ?
C82 C83 C84 C79 2.9(14) . . . . ?
C82 C83 C84 C89 -178.7(8) . . . . ?
O8 C79 C84 C83 178.9(7) . . . . ?
C80 C79 C84 C83 0.2(11) . . . . ?
O8 C79 C84 C89 0.6(11) . . . . ?
C80 C79 C84 C89 -178.2(7) . . . . ?
C81 C82 C85 C87 -62.6(18) . . . . ?
C83 C82 C85 C87 119.7(15) . . . . ?
C81 C82 C85 C86 178.0(15) . . . . ?
C83 C82 C85 C86 0(2) . . . . ?
C81 C82 C85 C88 56.9(17) . . . . ?
C83 C82 C85 C88 -120.7(14) . . . . ?
C81 C82 C85X C87X 6(3) . . . . ?
C83 C82 C85X C87X 173.6(16) . . . . ?
C81 C82 C85X C88X 118(2) . . . . ?
C83 C82 C85X C88X -74(2) . . . . ?
C81 C82 C85X C86X -117(2) . . . . ?
C83 C82 C85X C86X 51(2) . . . . ?
C83 C84 C89 C84 76.4(12) . . . 4_565 ?
C79 C84 C89 C84 -105.2(10) . . . 4_565 ?
C46 C47 C90 C47 -103.5(9) . . . 4_565 ?
C48 C47 C90 C47 77.4(11) . . . 4_565 ?
Na2 N4 C97 C98 180.00(4) . . . . ?
Na2 N5 C99 C100 149(14) . . . . ?
