#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:12:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179098 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306056.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_4306056
loop_
_publ_author_name
'Piotr Sobota'
'Józef Utko'
'Łukasz John'
'Lucjan B. Jerzykiewicz'
'Anna Drág-Jarzábek'
_publ_section_title
;
Unexpected Cyclopentadienyl/Alkoxo Ligand Exchange in Titano- and
Zirconocene. New Opportunities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7939
_journal_page_last               7941
_journal_paper_doi               10.1021/ic8009749
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C30 H70 Ca4 Cl4 O21 Ti2'
_chemical_formula_sum            'C30 H70 Ca4 Cl4 O21 Ti2'
_chemical_formula_weight         1164.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.03(2)
_cell_angle_beta                 115.23(3)
_cell_angle_gamma                102.48(2)
_cell_formula_units_Z            1
_cell_length_a                   10.716(4)
_cell_length_b                   11.923(5)
_cell_length_c                   12.384(5)
_cell_measurement_reflns_used    11827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      3
_cell_volume                     1257.8(10)
_computing_cell_refinement
;
CrysAlis RED. Version 1.171.31 Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD. Version 1.171.31 (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED. Version 1.171.31 (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
' DIAMOND. Version 3.1e. (Brandenburg, K.  2007)'
_computing_publication_material
;
SHELXTL. Version 6.14 (Bruker, 2003)
Platon Version 1.081 (Spek, A. L. 2005)
enCIFer Version 1.2, (Allen et al.,  2004)
publCIF Version 1.0_c  (Westrip, S. P. 2007)
;
_computing_structure_refinement  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL. Version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18313
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis CCD. Version 1.171.31 (Oxford Diffraction Ltd., 2006)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
Comput. Phys. Commun. (1998). 111, 243.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                5017
_reflns_number_total             6028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8009749_si_002_1.cif
_cod_data_source_block           CCDC671161
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1257.8(9)
_cod_database_code               4306056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.19372(3) 0.11440(2) 0.05656(2) 0.01209(7) Uani 1 1 d . . .
Ca1 Ca -0.11764(3) 0.04344(3) -0.21426(3) 0.01373(7) Uani 1 1 d . . .
Ca2 Ca -0.04101(3) 0.19308(3) 0.13270(3) 0.01374(7) Uani 1 1 d . . .
Cl1 Cl -0.20993(4) -0.06926(4) -0.47463(4) 0.02111(9) Uani 1 1 d . . .
Cl2 Cl -0.15925(4) 0.36490(4) 0.09662(4) 0.02330(9) Uani 1 1 d . . .
O1 O 0.0000 0.0000 0.0000 0.0123(3) Uani 1 2 d S . .
O11 O 0.07734(11) 0.22089(9) 0.00930(10) 0.0138(2) Uani 1 1 d . . .
C11 C 0.13312(17) 0.34266(14) 0.01203(15) 0.0171(3) Uani 1 1 d . . .
H11A H 0.2306 0.3977 0.0959 0.021 Uiso 1 1 calc R . .
H11B H 0.0619 0.3843 0.0089 0.021 Uiso 1 1 calc R . .
C12 C 0.15314(18) 0.32886(16) -0.10321(16) 0.0231(3) Uani 1 1 d . . .
H12A H 0.1828 0.4125 -0.1051 0.028 Uiso 1 1 calc R . .
H12B H 0.2323 0.2961 -0.0959 0.028 Uiso 1 1 calc R . .
O10 O 0.00951(13) 0.23918(11) -0.22352(11) 0.0239(2) Uani 1 1 d . . .
C13 C 0.0119(2) 0.24850(19) -0.33503(18) 0.0337(4) Uani 1 1 d . . .
H13A H 0.0268 0.3355 -0.3261 0.051 Uiso 1 1 calc R . .
H13B H -0.0838 0.1882 -0.4165 0.051 Uiso 1 1 calc R . .
H13C H 0.0941 0.2282 -0.3390 0.051 Uiso 1 1 calc R . .
O21 O 0.20994(11) 0.17227(10) 0.23253(9) 0.0147(2) Uani 1 1 d . . .
C21 C 0.33263(17) 0.27920(15) 0.35189(15) 0.0186(3) Uani 1 1 d . . .
H21A H 0.3898 0.3363 0.3301 0.022 Uiso 1 1 calc R . .
H21B H 0.4013 0.2493 0.4085 0.022 Uiso 1 1 calc R . .
C22 C 0.27057(18) 0.35065(15) 0.42481(15) 0.0208(3) Uani 1 1 d . . .
H22A H 0.2209 0.2956 0.4532 0.025 Uiso 1 1 calc R . .
H22B H 0.3535 0.4277 0.5050 0.025 Uiso 1 1 calc R . .
O20 O 0.16320(12) 0.38740(10) 0.33837(11) 0.0206(2) Uani 1 1 d . . .
C23 C 0.2295(2) 0.51079(16) 0.34960(18) 0.0268(4) Uani 1 1 d . . .
H23A H 0.2725 0.5751 0.4401 0.040 Uiso 1 1 calc R . .
H23B H 0.1526 0.5291 0.2869 0.040 Uiso 1 1 calc R . .
H23C H 0.3088 0.5131 0.3295 0.040 Uiso 1 1 calc R . .
O31 O 0.12199(11) 0.01773(10) -0.13675(10) 0.0145(2) Uani 1 1 d . . .
C31 C 0.21886(18) 0.02770(15) -0.18733(16) 0.0198(3) Uani 1 1 d . . .
H31A H 0.3198 0.0398 -0.1198 0.024 Uiso 1 1 calc R . .
H31B H 0.2289 0.1030 -0.2067 0.024 Uiso 1 1 calc R . .
C32 C 0.15722(18) -0.09093(15) -0.31202(15) 0.0194(3) Uani 1 1 d . . .
H32A H 0.0595 -0.1006 -0.3824 0.023 Uiso 1 1 calc R . .
H32B H 0.2275 -0.0858 -0.3442 0.023 Uiso 1 1 calc R . .
O30 O 0.13873(13) -0.19775(10) -0.27979(11) 0.0203(2) Uani 1 1 d . . .
C33 C 0.0999(2) -0.31461(16) -0.38576(16) 0.0245(3) Uani 1 1 d . . .
H33A H 0.0959 -0.3828 -0.3568 0.037 Uiso 1 1 calc R . .
H33B H 0.1756 -0.3040 -0.4106 0.037 Uiso 1 1 calc R . .
H33C H 0.0015 -0.3370 -0.4624 0.037 Uiso 1 1 calc R . .
O41 O 0.24848(11) -0.03014(10) 0.08697(10) 0.0145(2) Uani 1 1 d . . .
C41 C 0.40068(16) -0.01589(16) 0.16043(16) 0.0203(3) Uani 1 1 d . . .
H41A H 0.4630 0.0728 0.2305 0.024 Uiso 1 1 calc R . .
H41B H 0.4399 -0.0325 0.1006 0.024 Uiso 1 1 calc R . .
C42 C 0.41122(17) -0.10773(16) 0.22296(16) 0.0202(3) Uani 1 1 d . . .
H42A H 0.3570 -0.1969 0.1534 0.024 Uiso 1 1 calc R . .
H42B H 0.5175 -0.0932 0.2793 0.024 Uiso 1 1 calc R . .
O40 O 0.34449(12) -0.08506(11) 0.30184(11) 0.0209(2) Uani 1 1 d . . .
C43 C 0.3664(2) -0.15511(18) 0.38000(18) 0.0281(4) Uani 1 1 d . . .
H43A H 0.3332 -0.1275 0.4420 0.042 Uiso 1 1 calc R . .
H43B H 0.4732 -0.1392 0.4299 0.042 Uiso 1 1 calc R . .
H43C H 0.3080 -0.2465 0.3216 0.042 Uiso 1 1 calc R . .
O51 O 0.37609(11) 0.21929(10) 0.10892(10) 0.0167(2) Uani 1 1 d . . .
C51 C 0.52954(18) 0.29280(16) 0.16475(19) 0.0257(4) Uani 1 1 d . . .
H51A H 0.5686 0.2441 0.1167 0.031 Uiso 1 1 calc R . .
H51B H 0.5867 0.3078 0.2585 0.031 Uiso 1 1 calc R . .
C52 C 0.55460(19) 0.41931(16) 0.15849(18) 0.0259(4) Uani 1 1 d . . .
H52A H 0.6615 0.4638 0.1900 0.031 Uiso 1 1 calc R . .
H52B H 0.4930 0.4057 0.0657 0.031 Uiso 1 1 calc R . .
O50 O 0.51408(13) 0.49500(11) 0.23959(12) 0.0251(3) Uani 1 1 d . . .
C53 C 0.5269(2) 0.61297(17) 0.2310(2) 0.0340(4) Uani 1 1 d . . .
H53A H 0.5072 0.6659 0.2939 0.051 Uiso 1 1 calc R . .
H53B H 0.4538 0.5966 0.1407 0.051 Uiso 1 1 calc R . .
H53C H 0.6285 0.6576 0.2524 0.051 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O11 80.88(4) . . yes
O1 Ti1 O21 82.09(4) . . yes
O1 Ti1 O31 81.64(4) . . yes
O1 Ti1 O41 81.44(4) . . yes
O1 Ti1 O51 179.02(5) . . yes
O11 Ti1 O21 89.54(5) . . yes
O11 Ti1 O31 89.65(5) . . yes
O11 Ti1 O41 162.31(5) . . yes
O11 Ti1 O51 100.02(6) . . yes
O21 Ti1 O31 163.63(5) . . yes
O21 Ti1 O41 87.71(5) . . yes
O21 Ti1 O51 98.29(5) . . yes
O31 Ti1 O41 88.11(5) . . yes
O31 Ti1 O51 97.95(5) . . yes
O41 Ti1 O51 97.66(6) . . yes
Cl1 Ca1 O1 138.76(2) . . yes
Cl1 Ca1 O11 146.60(4) . . yes
Cl1 Ca1 O10 83.52(3) . . yes
Cl1 Ca1 O31 94.49(3) . . yes
Cl1 Ca1 O21 86.95(3) . 2_555 yes
Cl1 Ca1 O41 133.40(3) . 2_555 yes
Cl1 Ca1 O40 82.35(3) . 2_555 yes
O1 Ca1 O11 58.68(3) . . yes
O1 Ca1 O10 122.57(3) . . yes
O1 Ca1 O31 59.99(3) . . yes
O1 Ca1 O21 59.95(3) . 2_555 yes
O1 Ca1 O41 58.98(3) . 2_555 yes
O1 Ca1 O40 126.05(3) . 2_555 yes
O11 Ca1 O10 66.72(4) . . yes
O11 Ca1 O31 69.88(4) . . yes
O11 Ca1 O21 118.56(4) . 2_555 yes
O11 Ca1 O41 78.93(4) . 2_555 yes
O11 Ca1 O40 109.62(4) . 2_555 yes
O10 Ca1 O31 86.54(5) . . yes
O10 Ca1 O21 165.13(5) . 2_555 yes
O10 Ca1 O41 126.67(5) . 2_555 yes
O10 Ca1 O40 86.99(5) . 2_555 yes
O21 Ca1 O31 82.86(4) 2_555 . yes
O31 Ca1 O41 118.97(4) . 2_555 yes
O31 Ca1 O40 173.08(5) . 2_555 yes
O21 Ca1 O41 67.95(4) 2_555 2_555 yes
O21 Ca1 O40 103.05(5) 2_555 2_555 yes
O41 Ca1 O40 67.15(4) 2_555 2_555 yes
Cl2 Ca2 O1 140.52(2) . . yes
Cl2 Ca2 O11 93.01(3) . . yes
Cl2 Ca2 O21 141.42(3) . . yes
Cl2 Ca2 O20 80.82(3) . . yes
Cl2 Ca2 O31 136.73(4) . 2_555 yes
Cl2 Ca2 O30 82.96(4) . 2_555 yes
Cl2 Ca2 O41 90.09(3) . 2_555 yes
O1 Ca2 O11 59.90(3) . . yes
O1 Ca2 O21 59.21(3) . . yes
O1 Ca2 O20 125.01(4) . . yes
O1 Ca2 O31 59.76(3) . 2_555 yes
O1 Ca2 O30 127.18(4) . 2_555 yes
O1 Ca2 O41 60.20(3) . 2_555 yes
O11 Ca2 O21 69.30(4) . . yes
O11 Ca2 O20 92.88(4) . . yes
O11 Ca2 O31 119.65(4) . 2_555 yes
O11 Ca2 O30 171.68(4) . 2_555 yes
O11 Ca2 O41 82.20(4) . 2_555 yes
O21 Ca2 O20 66.78(4) . . yes
O21 Ca2 O31 80.21(4) . 2_555 yes
O21 Ca2 O30 109.61(4) . 2_555 yes
O21 Ca2 O41 119.40(4) . 2_555 yes
O20 Ca2 O31 121.21(4) . 2_555 yes
O20 Ca2 O30 79.32(4) . 2_555 yes
O20 Ca2 O41 169.44(5) . 2_555 yes
O31 Ca2 O30 67.56(4) 2_555 2_555 yes
O31 Ca2 O41 69.22(4) 2_555 2_555 yes
O30 Ca2 O41 105.02(4) 2_555 2_555 yes
Ti1 O1 Ca1 89.46(3) . . yes
Ti1 O1 Ca2 89.73(2) . . yes
Ti1 O1 Ti1 180.00 . 2_555 yes
Ti1 O1 Ca1 90.54(1) . 2_555 yes
Ti1 O1 Ca2 90.27(2) . 2_555 yes
Ca1 O1 Ca2 90.10(3) . . yes
Ti1 O1 Ca1 90.54(1) 2_555 . yes
Ca1 O1 Ca1 180.00 . 2_555 yes
Ca1 O1 Ca2 89.90(1) . 2_555 yes
Ti1 O1 Ca2 90.27(2) 2_555 . yes
Ca1 O1 Ca2 89.90(1) 2_555 . yes
Ca2 O1 Ca2 180.00 . 2_555 yes
Ti1 O1 Ca1 89.46(1) 2_555 2_555 yes
Ti1 O1 Ca2 89.73(2) 2_555 2_555 yes
Ca1 O1 Ca2 90.10(1) 2_555 2_555 yes
Ti1 O11 Ca1 92.49(4) . . yes
Ti1 O11 Ca2 94.70(5) . . yes
Ti1 O11 C11 126.65(11) . . yes
Ca1 O11 Ca2 100.20(5) . . yes
Ca1 O11 C11 115.76(8) . . yes
Ca2 O11 C11 120.76(10) . . yes
Ca1 O10 C12 115.30(10) . . yes
Ca1 O10 C13 127.26(11) . . yes
C12 O10 C13 108.70(15) . . yes
Ti1 O21 Ca2 90.93(4) . . yes
Ti1 O21 C21 124.96(11) . . yes
Ti1 O21 Ca1 95.00(5) . 2_555 yes
Ca2 O21 C21 116.68(10) . . yes
Ca1 O21 Ca2 97.71(5) 2_555 . yes
Ca1 O21 C21 123.95(10) 2_555 . yes
Ca2 O20 C22 109.55(10) . . yes
Ca2 O20 C23 127.59(10) . . yes
C22 O20 C23 113.14(14) . . yes
Ti1 O31 Ca1 93.31(5) . . yes
Ti1 O31 C31 123.04(10) . . yes
Ti1 O31 Ca2 92.23(5) . 2_555 yes
Ca1 O31 C31 129.06(10) . . yes
Ca1 O31 Ca2 98.81(5) . 2_555 yes
Ca2 O31 C31 112.50(10) 2_555 . yes
C32 O30 C33 112.59(13) . . yes
Ca2 O30 C32 116.62(11) 2_555 . yes
Ca2 O30 C33 121.63(12) 2_555 . yes
Ti1 O41 C41 122.32(11) . . yes
Ti1 O41 Ca1 92.08(5) . 2_555 yes
Ti1 O41 Ca2 93.66(4) . 2_555 yes
Ca1 O41 C41 112.10(9) 2_555 . yes
Ca2 O41 C41 130.19(10) 2_555 . yes
Ca1 O41 Ca2 98.25(5) 2_555 2_555 yes
C42 O40 C43 111.93(15) . . yes
Ca1 O40 C42 118.30(10) 2_555 . yes
Ca1 O40 C43 120.95(13) 2_555 . yes
Ti1 O51 C51 170.41(12) . . yes
C52 O50 C53 111.57(15) . . yes
O11 C11 C12 110.87(14) . . yes
O10 C12 C11 107.22(16) . . yes
O21 C21 C22 108.69(15) . . yes
O20 C22 C21 109.62(13) . . yes
O31 C31 C32 110.43(16) . . yes
O30 C32 C31 107.29(13) . . yes
O41 C41 C42 110.47(16) . . yes
O40 C42 C41 107.27(16) . . yes
O51 C51 C52 112.44(17) . . yes
O50 C52 C51 109.19(17) . . yes
O11 C11 H11A 109.00 . . no
O11 C11 H11B 109.00 . . no
C12 C11 H11A 109.00 . . no
C12 C11 H11B 109.00 . . no
H11A C11 H11B 108.00 . . no
O10 C12 H12A 110.00 . . no
O10 C12 H12B 110.00 . . no
C11 C12 H12A 110.00 . . no
C11 C12 H12B 110.00 . . no
H12A C12 H12B 109.00 . . no
O10 C13 H13A 109.00 . . no
O10 C13 H13B 109.00 . . no
O10 C13 H13C 109.00 . . no
H13A C13 H13B 109.00 . . no
H13A C13 H13C 110.00 . . no
H13B C13 H13C 110.00 . . no
O21 C21 H21A 110.00 . . no
O21 C21 H21B 110.00 . . no
C22 C21 H21A 110.00 . . no
C22 C21 H21B 110.00 . . no
H21A C21 H21B 108.00 . . no
O20 C22 H22A 110.00 . . no
O20 C22 H22B 110.00 . . no
C21 C22 H22A 110.00 . . no
C21 C22 H22B 110.00 . . no
H22A C22 H22B 108.00 . . no
O20 C23 H23A 109.00 . . no
O20 C23 H23B 109.00 . . no
O20 C23 H23C 110.00 . . no
H23A C23 H23B 109.00 . . no
H23A C23 H23C 109.00 . . no
H23B C23 H23C 109.00 . . no
O31 C31 H31A 110.00 . . no
O31 C31 H31B 110.00 . . no
C32 C31 H31A 110.00 . . no
C32 C31 H31B 110.00 . . no
H31A C31 H31B 108.00 . . no
O30 C32 H32A 110.00 . . no
O30 C32 H32B 110.00 . . no
C31 C32 H32A 110.00 . . no
C31 C32 H32B 110.00 . . no
H32A C32 H32B 109.00 . . no
O30 C33 H33A 109.00 . . no
O30 C33 H33B 109.00 . . no
O30 C33 H33C 109.00 . . no
H33A C33 H33B 109.00 . . no
H33A C33 H33C 109.00 . . no
H33B C33 H33C 109.00 . . no
O41 C41 H41A 110.00 . . no
O41 C41 H41B 110.00 . . no
C42 C41 H41A 110.00 . . no
C42 C41 H41B 110.00 . . no
H41A C41 H41B 108.00 . . no
O40 C42 H42A 110.00 . . no
O40 C42 H42B 110.00 . . no
C41 C42 H42A 110.00 . . no
C41 C42 H42B 110.00 . . no
H42A C42 H42B 109.00 . . no
O40 C43 H43A 109.00 . . no
O40 C43 H43B 109.00 . . no
O40 C43 H43C 109.00 . . no
H43A C43 H43B 109.00 . . no
H43A C43 H43C 110.00 . . no
H43B C43 H43C 109.00 . . no
O51 C51 H51A 109.00 . . no
O51 C51 H51B 109.00 . . no
C52 C51 H51A 109.00 . . no
C52 C51 H51B 109.00 . . no
H51A C51 H51B 108.00 . . no
O50 C52 H52A 110.00 . . no
O50 C52 H52B 110.00 . . no
C51 C52 H52A 110.00 . . no
C51 C52 H52B 110.00 . . no
H52A C52 H52B 108.00 . . no
O50 C53 H53A 109.00 . . no
O50 C53 H53B 109.00 . . no
O50 C53 H53C 109.00 . . no
H53A C53 H53B 109.00 . . no
H53A C53 H53C 109.00 . . no
H53B C53 H53C 109.00 . . no
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 1.907(1) . yes
Ti1 O11 2.002(2) . yes
Ti1 O21 2.000(2) . yes
Ti1 O31 2.021(2) . yes
Ti1 O41 2.021(2) . yes
Ti1 O51 1.787(2) . yes
Ca1 Cl1 2.711(2) . yes
Ca1 O1 2.671(2) . yes
Ca1 O11 2.497(2) . yes
Ca1 O10 2.496(2) . yes
Ca1 O31 2.454(2) . yes
Ca1 O21 2.452(2) 2_555 yes
Ca1 O41 2.532(2) 2_555 yes
Ca1 O40 2.433(2) 2_555 yes
Ca2 Cl2 2.679(2) . yes
Ca2 O1 2.652(2) . yes
Ca2 O11 2.413(2) . yes
Ca2 O21 2.541(2) . yes
Ca2 O20 2.499(2) . yes
Ca2 O31 2.498(2) 2_555 yes
Ca2 O30 2.452(2) 2_555 yes
Ca2 O41 2.449(2) 2_555 yes
O11 C11 1.430(2) . no
O10 C12 1.460(2) . no
O10 C13 1.428(2) . no
O21 C21 1.433(2) . no
O20 C22 1.451(2) . no
O20 C23 1.426(3) . no
O31 C31 1.424(3) . no
O30 C32 1.441(2) . no
O30 C33 1.432(2) . no
O41 C41 1.429(2) . no
O40 C42 1.436(2) . no
O40 C43 1.433(3) . no
O51 C51 1.415(3) . no
O50 C52 1.422(3) . no
O50 C53 1.423(3) . no
C11 C12 1.500(3) . no
C21 C22 1.513(3) . no
C31 C32 1.506(2) . no
C41 C42 1.512(3) . no
C51 C52 1.505(3) . no
C11 H11A 0.99 . no
C11 H11B 0.99 . no
C12 H12A 0.99 . no
C12 H12B 0.99 . no
C13 H13A 0.98 . no
C13 H13B 0.98 . no
C13 H13C 0.98 . no
C21 H21A 0.99 . no
C21 H21B 0.99 . no
C22 H22A 0.99 . no
C22 H22B 0.99 . no
C23 H23A 0.98 . no
C23 H23B 0.98 . no
C23 H23C 0.98 . no
C31 H31A 0.99 . no
C31 H31B 0.99 . no
C32 H32A 0.99 . no
C32 H32B 0.99 . no
C33 H33A 0.98 . no
C33 H33B 0.98 . no
C33 H33C 0.98 . no
C41 H41A 0.99 . no
C41 H41B 0.99 . no
C42 H42A 0.99 . no
C42 H42B 0.99 . no
C43 H43A 0.98 . no
C43 H43B 0.98 . no
C43 H43C 0.98 . no
C51 H51A 0.99 . no
C51 H51B 0.99 . no
C52 H52A 0.99 . no
C52 H52B 0.99 . no
C53 H53A 0.98 . no
C53 H53B 0.98 . no
C53 H53C 0.98 . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11A O50 0.9900 2.5300 3.449(3) 154.00 . yes
C12 H12A Cl2 0.9900 2.7000 3.614(3) 154.00 2_565 yes
C13 H13B Cl1 0.9800 2.8000 3.429(3) 122.00 . yes
C22 H22A Cl1 0.9900 2.7700 3.560(2) 137.00 2_555 yes
C32 H32A Cl1 0.9900 2.7700 3.687(3) 154.00 . yes
C42 H42A Cl2 0.9900 2.6500 3.544(2) 150.00 2_555 yes
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
O11 Ti1 O1 Ca1 46.61(3) . . . . no
O11 Ti1 O1 Ca2 -43.50(3) . . . . no
O11 Ti1 O1 Ca1 -133.40(3) . . . 2_555 no
O11 Ti1 O1 Ca2 136.50(3) . . . 2_555 no
O21 Ti1 O1 Ca1 137.42(4) . . . . no
O21 Ti1 O1 Ca2 47.32(4) . . . . no
O21 Ti1 O1 Ca1 -42.58(4) . . . 2_555 no
O21 Ti1 O1 Ca2 -132.68(4) . . . 2_555 no
O31 Ti1 O1 Ca1 -44.39(4) . . . . no
O31 Ti1 O1 Ca2 -134.49(4) . . . . no
O31 Ti1 O1 Ca1 135.61(4) . . . 2_555 no
O31 Ti1 O1 Ca2 45.51(4) . . . 2_555 no
O41 Ti1 O1 Ca1 -133.73(3) . . . . no
O41 Ti1 O1 Ca2 136.17(3) . . . . no
O41 Ti1 O1 Ca1 46.28(3) . . . 2_555 no
O41 Ti1 O1 Ca2 -43.83(3) . . . 2_555 no
O1 Ti1 O11 Ca1 -51.08(3) . . . . no
O1 Ti1 O11 Ca2 49.37(3) . . . . no
O1 Ti1 O11 C11 -176.14(11) . . . . no
O21 Ti1 O11 Ca1 -133.14(5) . . . . no
O21 Ti1 O11 Ca2 -32.69(5) . . . . no
O21 Ti1 O11 C11 101.80(11) . . . . no
O31 Ti1 O11 Ca1 30.51(5) . . . . no
O31 Ti1 O11 Ca2 130.96(5) . . . . no
O31 Ti1 O11 C11 -94.55(11) . . . . no
O51 Ti1 O11 Ca1 128.52(5) . . . . no
O51 Ti1 O11 Ca2 -131.03(5) . . . . no
O51 Ti1 O11 C11 3.46(12) . . . . no
O1 Ti1 O21 Ca2 -50.11(3) . . . . no
O1 Ti1 O21 C21 -174.11(13) . . . . no
O1 Ti1 O21 Ca1 47.71(3) . . . 2_555 no
O11 Ti1 O21 Ca2 30.75(5) . . . . no
O11 Ti1 O21 C21 -93.26(13) . . . . no
O11 Ti1 O21 Ca1 128.57(5) . . . 2_555 no
O41 Ti1 O21 Ca2 -131.78(5) . . . . no
O41 Ti1 O21 C21 104.22(13) . . . . no
O41 Ti1 O21 Ca1 -33.96(5) . . . 2_555 no
O51 Ti1 O21 Ca2 130.81(5) . . . . no
O51 Ti1 O21 C21 6.81(14) . . . . no
O51 Ti1 O21 Ca1 -131.37(5) . . . 2_555 no
O1 Ti1 O31 Ca1 49.70(3) . . . . no
O1 Ti1 O31 C31 -168.08(13) . . . . no
O1 Ti1 O31 Ca2 -49.26(3) . . . 2_555 no
O11 Ti1 O31 Ca1 -31.13(5) . . . . no
O11 Ti1 O31 C31 111.09(13) . . . . no
O11 Ti1 O31 Ca2 -130.09(5) . . . 2_555 no
O41 Ti1 O31 Ca1 131.32(5) . . . . no
O41 Ti1 O31 C31 -86.46(13) . . . . no
O41 Ti1 O31 Ca2 32.36(5) . . . 2_555 no
O51 Ti1 O31 Ca1 -131.20(5) . . . . no
O51 Ti1 O31 C31 11.02(14) . . . . no
O51 Ti1 O31 Ca2 129.84(5) . . . 2_555 no
O1 Ti1 O41 C41 -167.64(11) . . . . no
O1 Ti1 O41 Ca1 -49.71(3) . . . 2_555 no
O1 Ti1 O41 Ca2 48.69(3) . . . 2_555 no
O21 Ti1 O41 C41 -85.30(12) . . . . no
O21 Ti1 O41 Ca1 32.63(5) . . . 2_555 no
O21 Ti1 O41 Ca2 131.04(5) . . . 2_555 no
O31 Ti1 O41 C41 110.53(12) . . . . no
O31 Ti1 O41 Ca1 -131.54(5) . . . 2_555 no
O31 Ti1 O41 Ca2 -33.14(5) . . . 2_555 no
O51 Ti1 O41 C41 12.77(12) . . . . no
O51 Ti1 O41 Ca1 130.70(4) . . . 2_555 no
O51 Ti1 O41 Ca2 -130.90(5) . . . 2_555 no
Cl1 Ca1 O1 Ti1 99.71(3) . . . . no
Cl1 Ca1 O1 Ca2 -170.57(3) . . . . no
Cl1 Ca1 O1 Ti1 -80.29(3) . . . 2_555 no
Cl1 Ca1 O1 Ca2 9.43(3) . . . 2_555 no
O11 Ca1 O1 Ti1 -42.33(4) . . . . no
O11 Ca1 O1 Ca2 47.40(4) . . . . no
O11 Ca1 O1 Ti1 137.67(4) . . . 2_555 no
O11 Ca1 O1 Ca2 -132.60(4) . . . 2_555 no
O10 Ca1 O1 Ti1 -21.99(4) . . . . no
O10 Ca1 O1 Ca2 67.74(4) . . . . no
O10 Ca1 O1 Ti1 158.01(4) . . . 2_555 no
O10 Ca1 O1 Ca2 -112.26(4) . . . 2_555 no
O31 Ca1 O1 Ti1 41.16(3) . . . . no
O31 Ca1 O1 Ca2 130.88(3) . . . . no
O31 Ca1 O1 Ti1 -138.84(3) . . . 2_555 no
O31 Ca1 O1 Ca2 -49.12(3) . . . 2_555 no
O21 Ca1 O1 Ti1 140.84(4) 2_555 . . . no
O21 Ca1 O1 Ca2 -129.43(4) 2_555 . . . no
O41 Ca1 O1 Ti1 -138.27(3) 2_555 . . . no
O41 Ca1 O1 Ca2 -48.54(3) 2_555 . . . no
O40 Ca1 O1 Ti1 -134.81(4) 2_555 . . . no
O40 Ca1 O1 Ca2 -45.08(4) 2_555 . . . no
Cl1 Ca1 O11 Ti1 -92.59(6) . . . . no
Cl1 Ca1 O11 Ca2 172.18(4) . . . . no
Cl1 Ca1 O11 C11 40.59(15) . . . . no
O1 Ca1 O11 Ti1 39.95(3) . . . . no
O1 Ca1 O11 Ca2 -55.28(3) . . . . no
O1 Ca1 O11 C11 173.13(13) . . . . no
O10 Ca1 O11 Ti1 -121.46(6) . . . . no
O10 Ca1 O11 Ca2 143.31(6) . . . . no
O10 Ca1 O11 C11 11.72(11) . . . . no
O31 Ca1 O11 Ti1 -26.44(4) . . . . no
O31 Ca1 O11 Ca2 -121.67(5) . . . . no
O31 Ca1 O11 C11 106.74(12) . . . . no
O21 Ca1 O11 Ti1 43.07(6) 2_555 . . . no
O21 Ca1 O11 Ca2 -52.16(6) 2_555 . . . no
O21 Ca1 O11 C11 176.25(11) 2_555 . . . no
O41 Ca1 O11 Ti1 100.24(5) 2_555 . . . no
O41 Ca1 O11 Ca2 5.01(4) 2_555 . . . no
O41 Ca1 O11 C11 -126.58(12) 2_555 . . . no
O40 Ca1 O11 Ti1 160.91(5) 2_555 . . . no
O40 Ca1 O11 Ca2 65.68(5) 2_555 . . . no
O40 Ca1 O11 C11 -65.91(12) 2_555 . . . no
Cl1 Ca1 O10 C12 -145.73(12) . . . . no
Cl1 Ca1 O10 C13 -2.12(15) . . . . no
O1 Ca1 O10 C12 -0.09(14) . . . . no
O1 Ca1 O10 C13 143.52(15) . . . . no
O11 Ca1 O10 C12 18.76(12) . . . . no
O11 Ca1 O10 C13 162.37(17) . . . . no
O31 Ca1 O10 C12 -50.81(12) . . . . no
O31 Ca1 O10 C13 92.80(16) . . . . no
O41 Ca1 O10 C12 73.24(13) 2_555 . . . no
O41 Ca1 O10 C13 -143.15(15) 2_555 . . . no
O40 Ca1 O10 C12 131.64(12) 2_555 . . . no
O40 Ca1 O10 C13 -84.75(16) 2_555 . . . no
Cl1 Ca1 O31 Ti1 175.86(4) . . . . no
Cl1 Ca1 O31 C31 37.27(13) . . . . no
Cl1 Ca1 O31 Ca2 -91.37(3) . . . 2_555 no
O1 Ca1 O31 Ti1 -38.48(3) . . . . no
O1 Ca1 O31 C31 -177.07(14) . . . . no
O1 Ca1 O31 Ca2 54.29(3) . . . 2_555 no
O11 Ca1 O31 Ti1 26.19(4) . . . . no
O11 Ca1 O31 C31 -112.40(13) . . . . no
O11 Ca1 O31 Ca2 118.96(5) . . . 2_555 no
O10 Ca1 O31 Ti1 92.65(5) . . . . no
O10 Ca1 O31 C31 -45.95(13) . . . . no
O10 Ca1 O31 Ca2 -174.58(4) . . . 2_555 no
O21 Ca1 O31 Ti1 -97.79(5) 2_555 . . . no
O21 Ca1 O31 C31 123.62(13) 2_555 . . . no
O21 Ca1 O31 Ca2 -5.02(4) 2_555 . . 2_555 no
O41 Ca1 O31 Ti1 -37.92(6) 2_555 . . . no
O41 Ca1 O31 C31 -176.51(12) 2_555 . . . no
O41 Ca1 O31 Ca2 54.85(5) 2_555 . . 2_555 no
Cl1 Ca1 O21 Ti1 -168.55(4) . . 2_555 2_555 no
Cl1 Ca1 O21 Ca2 99.84(3) . . 2_555 2_555 no
Cl1 Ca1 O21 C21 -29.76(13) . . 2_555 2_555 no
O11 Ca1 O21 Ti1 34.11(7) . . 2_555 2_555 no
O11 Ca1 O21 Ca2 -57.51(5) . . 2_555 2_555 no
O11 Ca1 O21 C21 172.90(12) . . 2_555 2_555 no
O31 Ca1 O21 Ti1 96.54(5) . . 2_555 2_555 no
O31 Ca1 O21 Ca2 4.92(4) . . 2_555 2_555 no
O31 Ca1 O21 C21 -124.67(13) . . 2_555 2_555 no
Cl1 Ca1 O41 Ca2 -175.22(3) . . 2_555 . no
Cl1 Ca1 O41 Ti1 90.78(5) . . 2_555 2_555 no
Cl1 Ca1 O41 C41 -35.53(13) . . 2_555 2_555 no
O1 Ca1 O41 Ca2 55.06(3) . . 2_555 . no
O11 Ca1 O41 Ca2 -4.91(4) . . 2_555 . no
O11 Ca1 O41 Ti1 -98.91(5) . . 2_555 2_555 no
O11 Ca1 O41 C41 134.78(11) . . 2_555 2_555 no
O10 Ca1 O41 Ca2 -54.54(6) . . 2_555 . no
O10 Ca1 O41 Ti1 -148.54(5) . . 2_555 2_555 no
O10 Ca1 O41 C41 85.15(12) . . 2_555 2_555 no
O31 Ca1 O41 Ca2 54.49(6) . . 2_555 . no
O31 Ca1 O41 Ti1 -39.51(6) . . 2_555 2_555 no
O31 Ca1 O41 C41 -165.82(10) . . 2_555 2_555 no
O21 Ca1 O41 Ca2 122.31(5) 2_555 . 2_555 . no
O40 Ca1 O41 Ca2 -121.90(6) 2_555 . 2_555 . no
Cl1 Ca1 O40 C42 157.22(12) . . 2_555 2_555 no
Cl1 Ca1 O40 C43 -57.96(12) . . 2_555 2_555 no
O11 Ca1 O40 C42 -54.96(13) . . 2_555 2_555 no
O11 Ca1 O40 C43 89.87(12) . . 2_555 2_555 no
O10 Ca1 O40 C42 -118.92(12) . . 2_555 2_555 no
O10 Ca1 O40 C43 25.90(12) . . 2_555 2_555 no
Cl2 Ca2 O1 Ti1 93.20(3) . . . . no
Cl2 Ca2 O1 Ca1 3.74(3) . . . . no
Cl2 Ca2 O1 Ti1 -86.80(3) . . . 2_555 no
Cl2 Ca2 O1 Ca1 -176.26(3) . . . 2_555 no
O11 Ca2 O1 Ti1 40.68(3) . . . . no
O11 Ca2 O1 Ca1 -48.78(3) . . . . no
O11 Ca2 O1 Ti1 -139.32(3) . . . 2_555 no
O11 Ca2 O1 Ca1 131.22(3) . . . 2_555 no
O21 Ca2 O1 Ti1 -41.85(3) . . . . no
O21 Ca2 O1 Ca1 -131.31(3) . . . . no
O21 Ca2 O1 Ti1 138.15(3) . . . 2_555 no
O21 Ca2 O1 Ca1 48.69(3) . . . 2_555 no
O20 Ca2 O1 Ti1 -29.73(4) . . . . no
O20 Ca2 O1 Ca1 -119.19(4) . . . . no
O20 Ca2 O1 Ti1 150.27(4) . . . 2_555 no
O20 Ca2 O1 Ca1 60.81(4) . . . 2_555 no
O31 Ca2 O1 Ti1 -138.64(3) 2_555 . . . no
O31 Ca2 O1 Ca1 131.90(3) 2_555 . . . no
O30 Ca2 O1 Ti1 -134.05(4) 2_555 . . . no
O30 Ca2 O1 Ca1 136.50(4) 2_555 . . . no
O41 Ca2 O1 Ti1 139.37(4) 2_555 . . . no
O41 Ca2 O1 Ca1 49.92(4) 2_555 . . . no
Cl2 Ca2 O11 Ti1 171.81(4) . . . . no
Cl2 Ca2 O11 Ca1 -94.81(4) . . . . no
Cl2 Ca2 O11 C11 33.58(11) . . . . no
O1 Ca2 O11 Ti1 -38.54(3) . . . . no
O1 Ca2 O11 Ca1 54.84(3) . . . . no
O1 Ca2 O11 C11 -176.78(12) . . . . no
O21 Ca2 O11 Ti1 27.03(4) . . . . no
O21 Ca2 O11 Ca1 120.41(5) . . . . no
O21 Ca2 O11 C11 -111.20(11) . . . . no
O20 Ca2 O11 Ti1 90.87(5) . . . . no
O20 Ca2 O11 Ca1 -175.75(5) . . . . no
O20 Ca2 O11 C11 -47.37(11) . . . . no
O31 Ca2 O11 Ti1 -37.86(6) 2_555 . . . no
O31 Ca2 O11 Ca1 55.52(6) 2_555 . . . no
O31 Ca2 O11 C11 -176.10(10) 2_555 . . . no
O41 Ca2 O11 Ti1 -98.52(5) 2_555 . . . no
O41 Ca2 O11 Ca1 -5.13(4) 2_555 . . . no
O41 Ca2 O11 C11 123.25(11) 2_555 . . . no
Cl2 Ca2 O21 Ti1 -94.40(5) . . . . no
Cl2 Ca2 O21 C21 36.10(12) . . . . no
Cl2 Ca2 O21 Ca1 170.43(3) . . . 2_555 no
O1 Ca2 O21 Ti1 39.52(3) . . . . no
O1 Ca2 O21 C21 170.02(12) . . . . no
O1 Ca2 O21 Ca1 -55.65(3) . . . 2_555 no
O11 Ca2 O21 Ti1 -26.96(4) . . . . no
O11 Ca2 O21 C21 103.54(11) . . . . no
O11 Ca2 O21 Ca1 -122.13(4) . . . 2_555 no
O20 Ca2 O21 Ti1 -129.70(6) . . . . no
O20 Ca2 O21 C21 0.81(10) . . . . no
O20 Ca2 O21 Ca1 135.13(5) . . . 2_555 no
O31 Ca2 O21 Ti1 100.04(5) 2_555 . . . no
O31 Ca2 O21 C21 -129.46(11) 2_555 . . . no
O31 Ca2 O21 Ca1 4.87(4) 2_555 . . 2_555 no
O30 Ca2 O21 Ti1 161.83(4) 2_555 . . . no
O30 Ca2 O21 C21 -67.67(11) 2_555 . . . no
O30 Ca2 O21 Ca1 66.66(5) 2_555 . . 2_555 no
O41 Ca2 O21 Ti1 40.74(6) 2_555 . . . no
O41 Ca2 O21 C21 171.24(10) 2_555 . . . no
O41 Ca2 O21 Ca1 -54.43(5) 2_555 . . 2_555 no
Cl2 Ca2 O20 C22 171.23(11) . . . . no
Cl2 Ca2 O20 C23 -45.68(15) . . . . no
O1 Ca2 O20 C22 -41.49(12) . . . . no
O1 Ca2 O20 C23 101.59(15) . . . . no
O11 Ca2 O20 C22 -96.18(11) . . . . no
O11 Ca2 O20 C23 46.90(16) . . . . no
O21 Ca2 O20 C22 -30.18(11) . . . . no
O21 Ca2 O20 C23 112.91(16) . . . . no
O31 Ca2 O20 C22 31.38(13) 2_555 . . . no
O31 Ca2 O20 C23 174.46(15) 2_555 . . . no
O30 Ca2 O20 C22 86.73(11) 2_555 . . . no
O30 Ca2 O20 C23 -130.19(16) 2_555 . . . no
Cl2 Ca2 O31 Ti1 94.55(5) . . 2_555 2_555 no
Cl2 Ca2 O31 Ca1 -171.76(2) . . 2_555 2_555 no
Cl2 Ca2 O31 C31 -32.80(11) . . 2_555 2_555 no
O11 Ca2 O31 Ti1 -39.30(6) . . 2_555 2_555 no
O11 Ca2 O31 Ca1 54.39(5) . . 2_555 2_555 no
O11 Ca2 O31 C31 -166.64(9) . . 2_555 2_555 no
O21 Ca2 O31 Ti1 -98.57(5) . . 2_555 2_555 no
O21 Ca2 O31 Ca1 -4.88(4) . . 2_555 2_555 no
O21 Ca2 O31 C31 134.09(10) . . 2_555 2_555 no
O20 Ca2 O31 Ti1 -153.66(5) . . 2_555 2_555 no
O20 Ca2 O31 Ca1 -59.96(6) . . 2_555 2_555 no
O20 Ca2 O31 C31 79.00(11) . . 2_555 2_555 no
Cl2 Ca2 O30 C32 160.93(11) . . 2_555 2_555 no
Cl2 Ca2 O30 C33 -54.66(13) . . 2_555 2_555 no
O21 Ca2 O30 C32 -56.68(11) . . 2_555 2_555 no
O21 Ca2 O30 C33 87.73(13) . . 2_555 2_555 no
O20 Ca2 O30 C32 -117.14(11) . . 2_555 2_555 no
O20 Ca2 O30 C33 27.27(13) . . 2_555 2_555 no
Cl2 Ca2 O41 Ca1 98.06(4) . . 2_555 . no
Cl2 Ca2 O41 Ti1 -169.30(4) . . 2_555 2_555 no
Cl2 Ca2 O41 C41 -30.25(14) . . 2_555 2_555 no
O1 Ca2 O41 Ca1 -54.64(3) . . 2_555 . no
O11 Ca2 O41 Ca1 5.04(4) . . 2_555 . no
O11 Ca2 O41 Ti1 97.68(5) . . 2_555 2_555 no
O11 Ca2 O41 C41 -123.28(14) . . 2_555 2_555 no
O21 Ca2 O41 Ca1 -55.85(6) . . 2_555 . no
O21 Ca2 O41 Ti1 36.80(6) . . 2_555 2_555 no
O21 Ca2 O41 C41 175.84(13) . . 2_555 2_555 no
O31 Ca2 O41 Ca1 -120.84(5) 2_555 . 2_555 . no
O30 Ca2 O41 Ca1 -179.21(4) 2_555 . 2_555 . no
Ti1 O11 C11 C12 74.92(16) . . . . no
Ca1 O11 C11 C12 -39.85(18) . . . . no
Ca2 O11 C11 C12 -160.91(11) . . . . no
Ca1 O10 C12 C11 -44.77(18) . . . . no
C13 O10 C12 C11 165.13(16) . . . . no
Ti1 O21 C21 C22 139.12(12) . . . . no
Ca2 O21 C21 C22 27.19(16) . . . . no
Ca1 O21 C21 C22 -94.09(15) 2_555 . . . no
Ca2 O20 C22 C21 57.47(16) . . . . no
C23 O20 C22 C21 -91.37(18) . . . . no
Ti1 O31 C31 C32 154.79(11) . . . . no
Ca1 O31 C31 C32 -77.17(18) . . . . no
Ca2 O31 C31 C32 46.16(16) 2_555 . . . no
C33 O30 C32 C31 -172.05(17) . . . . no
Ca2 O30 C32 C31 40.41(18) 2_555 . . . no
Ti1 O41 C41 C42 152.90(11) . . . . no
Ca1 O41 C41 C42 45.25(15) 2_555 . . . no
Ca2 O41 C41 C42 -77.81(16) 2_555 . . . no
C43 O40 C42 C41 -172.15(14) . . . . no
Ca1 O40 C42 C41 40.03(17) 2_555 . . . no
C53 O50 C52 C51 -176.43(16) . . . . no
O11 C11 C12 O10 54.74(19) . . . . no
O21 C21 C22 O20 -56.17(19) . . . . no
O31 C31 C32 O30 -56.8(2) . . . . no
O41 C41 C42 O40 -55.64(17) . . . . no
O51 C51 C52 O50 65.23(19) . . . . no
