#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:37:10 +0300 (Fri, 05 May 2023) $
#$Revision: 283334 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712335.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_7712335
loop_
_publ_author_name
'Pan, Xuze'
'Si, Xuezhen'
'Zhang, Xiaoying'
'Yao, Qingxia'
'Li, Yunwu'
'Duan, Wenzeng'
'Qiu, Yi'
'Su, Jie'
'Huang, Xianqiang'
_publ_section_title
;
 A robust and porous titanium metal-organic framework for gas adsorption,
 CO₂ capture and conversion.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3896
_journal_page_last               3906
_journal_paper_doi               10.1039/d2dt03158b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C36 H25.31 Ca O11.65 Ti[4(C3H7NO)1.35(H2O)]'
_chemical_formula_sum            'C48 H56 Ca N4 O17 Ti'
_chemical_formula_weight         1048.9669
_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-02-18 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   26.4097(2)
_cell_length_b                   26.4097(2)
_cell_length_c                   26.4097(2)
_cell_measurement_reflns_used    4958
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      4.0690
_cell_measurement_theta_min      4.0690
_cell_volume                     18420.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33096
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.370
_diffrn_reflns_theta_min         3.347
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       block
_exptl_crystal_F_000             4518
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         3208
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0701
_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)+(0.1502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2268
_reflns_number_total             3208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03158b2.cif
_cod_data_source_block           3_sq
_cod_depositor_comments          'Adding full bibliography for 7712335.cif.'
_cod_original_cell_volume        18420.0(4)
_cod_original_formula_sum        'C48 H56 Ca O17 Ti N4'
_cod_database_code               7712335
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.3810(5) 0.0000 0.5000 0.0586(4) Uani 0.100(3) 4 d DS T P A 1
Ti2 Ti 0.5000 0.0000 0.38132(5) 0.0586(4) Uani 0.900(3) 4 d DS T P A 2
Ca1 Ca 0.5000 0.0000 0.4300(8) 0.0791(5) Uani 0.100(3) 4 d DS T P A 1
Ca2 Ca 0.42589(8) 0.0000 0.5000 0.0791(5) Uani 0.900(3) 4 d DS T P A 2
O1 O 0.3044(9) 0.0000 0.5000 0.250(8) Uani 0.100(3) 4 d DS TU P A 1
H1 H 0.2820(16) 0.0000 0.4713(4) 0.300 Uiso 0.100(3) 2 d DS U P A 1
O7A O 0.4510(5) 0.0000 0.5000 0.0764(16) Uani 0.100(3) 4 d DS T P A 1
O3A O 0.399(7) -0.059(8) 0.439(5) 0.178(6) Uani 0.100(3) 1 d D U P A 1
O5A O 0.5000 0.0000 0.3396(10) 0.0949(18) Uani 0.100(3) 4 d DS T P A 1
H5A H 0.5288(4) 0.0000 0.3174(17) 0.114 Uiso 0.100(3) 2 d DS U P A 1
O2 O 0.3324(5) 0.0000 0.5000 0.250(8) Uani 0.900(3) 4 d DS T P A 2
H2 H 0.3081(13) 0.0000 0.4716(4) 0.300 Uiso 0.900(3) 2 d DS U P A 2
O7B O 0.5000 0.0000 0.44897(15) 0.0764(16) Uani 0.900(3) 4 d DS T P A 2
O3B O 0.4122(6) -0.0678(8) 0.4443(5) 0.178(6) Uani 0.900(3) 1 d D . P A 2
O5B O 0.5000 0.0000 0.2970(2) 0.0949(18) Uani 0.900(3) 4 d DS T P A 2
H5B H 0.5284(4) 0.0000 0.2735(12) 0.114 Uiso 0.900(3) 2 d DS U P A 2
O4 O 0.44758(12) -0.05277(11) 0.36868(12) 0.0881(9) Uani 1 1 d . . . . .
O6 O 0.5000 0.0738(3) 0.5000 0.0764(16) Uani 0.654(13) 4 d DS T P . .
H6A H 0.5000 0.0979(12) 0.5285(4) 0.092 Uiso 0.654(13) 2 d DS U P . .
C1 C 0.4182(2) -0.07781(19) 0.3988(2) 0.1035(16) Uani 1 1 d D . . . .
C2 C 0.3890(2) -0.11952(19) 0.3747(2) 0.0990(15) Uani 1 1 d . . . . .
C3 C 0.3617(3) -0.1523(3) 0.4047(2) 0.141(3) Uani 1 1 d . . . . .
H3 H 0.3592 -0.1462 0.4393 0.170 Uiso 1 1 calc R U . . .
C4 C 0.3383(2) -0.1937(2) 0.3845(2) 0.120(2) Uani 1 1 d . . . . .
H4 H 0.3225 -0.2169 0.4058 0.144 Uiso 1 1 calc R U . . .
C5 C 0.33777(17) -0.20160(17) 0.33313(17) 0.0911(14) Uani 1 1 d . . . . .
C6 C 0.3645(2) -0.1665(2) 0.3027(2) 0.110(2) Uani 1 1 d . . . . .
H6 H 0.3655 -0.1714 0.2679 0.132 Uiso 1 1 calc R U . . .
C7 C 0.3883(2) -0.1267(2) 0.3226(2) 0.1064(18) Uani 1 1 d . . . . .
H7 H 0.4044 -0.1036 0.3015 0.128 Uiso 1 1 calc R U . . .
C8 C 0.31348(19) -0.24683(18) 0.31110(18) 0.0940(14) Uani 1 1 d . . . . .
C9 C 0.33305(17) -0.27015(19) 0.26766(18) 0.0969(16) Uani 1 1 d . . . . .
H9 H 0.3615 -0.2563 0.2522 0.116 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 0.0181 0.0091 '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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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
O7A Ti1 O1 180.0 . . ?
O7A Ti1 O3A 78(5) . 4_556 ?
O1 Ti1 O3A 102(5) . 4_556 ?
O7A Ti1 O3A 78(5) . 27 ?
O1 Ti1 O3A 102(5) . 27 ?
O3A Ti1 O3A 90(10) 4_556 27 ?
O7A Ti1 O3A 78(5) . 26_556 ?
O1 Ti1 O3A 102(5) . 26_556 ?
O3A Ti1 O3A 85(10) 4_556 26_556 ?
O3A Ti1 O3A 156(10) 27 26_556 ?
O7A Ti1 O3A 78(5) . . ?
O1 Ti1 O3A 102(5) . . ?
O3A Ti1 O3A 156(10) 4_556 . ?
O3A Ti1 O3A 85(10) 27 . ?
O3A Ti1 O3A 90(10) 26_556 . ?
O7A Ti1 Ca1 30.5(3) . 25_656 ?
O1 Ti1 Ca1 149.5(3) . 25_656 ?
O3A Ti1 Ca1 58(5) 4_556 25_656 ?
O3A Ti1 Ca1 100(5) 27 25_656 ?
O3A Ti1 Ca1 58(5) 26_556 25_656 ?
O3A Ti1 Ca1 100(5) . 25_656 ?
O7A Ti1 Ca1 30.5(3) . . ?
O1 Ti1 Ca1 149.5(3) . . ?
O3A Ti1 Ca1 100(5) 4_556 . ?
O3A Ti1 Ca1 58(5) 27 . ?
O3A Ti1 Ca1 100(5) 26_556 . ?
O3A Ti1 Ca1 58(5) . . ?
Ca1 Ti1 Ca1 61.0(6) 25_656 . ?
O7B Ti2 O4 99.64(10) . . ?
O7B Ti2 O4 99.64(10) . 2_655 ?
O4 Ti2 O4 160.72(19) . 2_655 ?
O7B Ti2 O4 99.64(10) . 28_655 ?
O4 Ti2 O4 88.0(2) . 28_655 ?
O4 Ti2 O4 88.8(2) 2_655 28_655 ?
O7B Ti2 O4 99.64(10) . 27 ?
O4 Ti2 O4 88.8(2) . 27 ?
O4 Ti2 O4 88.0(2) 2_655 27 ?
O4 Ti2 O4 160.72(19) 28_655 27 ?
O7B Ti2 O5B 180.0 . . ?
O4 Ti2 O5B 80.36(10) . . ?
O4 Ti2 O5B 80.36(10) 2_655 . ?
O4 Ti2 O5B 80.36(10) 28_655 . ?
O4 Ti2 O5B 80.36(10) 27 . ?
O7B Ti2 Ca2 31.98(3) . 25_656 ?
O4 Ti2 Ca2 120.67(10) . 25_656 ?
O4 Ti2 Ca2 76.94(9) 2_655 25_656 ?
O4 Ti2 Ca2 76.94(9) 28_655 25_656 ?
O4 Ti2 Ca2 120.67(10) 27 25_656 ?
O5B Ti2 Ca2 148.02(3) . 25_656 ?
O7B Ti2 Ca2 31.98(3) . . ?
O4 Ti2 Ca2 76.94(9) . . ?
O4 Ti2 Ca2 120.67(10) 2_655 . ?
O4 Ti2 Ca2 120.67(10) 28_655 . ?
O4 Ti2 Ca2 76.94(9) 27 . ?
O5B Ti2 Ca2 148.02(3) . . ?
Ca2 Ti2 Ca2 63.96(6) 25_656 . ?
O7A Ca1 O7A 70.0(9) 25_656 . ?
O7A Ca1 O5A 145.0(4) 25_656 . ?
O7A Ca1 O5A 145.0(4) . . ?
O7A Ca1 O4 146.4(3) 25_656 . ?
O7A Ca1 O4 102.1(3) . . ?
O5A Ca1 O4 50.5(4) . . ?
O7A Ca1 O4 102.1(3) 25_656 28_655 ?
O7A Ca1 O4 146.4(3) . 28_655 ?
O5A Ca1 O4 50.5(4) . 28_655 ?
O4 Ca1 O4 65.9(4) . 28_655 ?
O7A Ca1 O4 146.4(3) 25_656 27 ?
O7A Ca1 O4 102.1(3) . 27 ?
O5A Ca1 O4 50.5(4) . 27 ?
O4 Ca1 O4 66.4(4) . 27 ?
O4 Ca1 O4 101.0(8) 28_655 27 ?
O7A Ca1 O4 102.1(3) 25_656 2_655 ?
O7A Ca1 O4 146.4(3) . 2_655 ?
O5A Ca1 O4 50.5(4) . 2_655 ?
O4 Ca1 O4 101.0(8) . 2_655 ?
O4 Ca1 O4 66.4(4) 28_655 2_655 ?
O4 Ca1 O4 65.9(4) 27 2_655 ?
O7A Ca1 O6 55.7(4) 25_656 25_656 ?
O7A Ca1 O6 55.7(4) . 25_656 ?
O5A Ca1 O6 133.5(4) . 25_656 ?
O4 Ca1 O6 92.33(11) . 25_656 ?
O4 Ca1 O6 92.32(11) 28_655 25_656 ?
O4 Ca1 O6 146.61(12) 27 25_656 ?
O4 Ca1 O6 146.61(12) 2_655 25_656 ?
O7A Ca1 O6 55.7(4) 25_656 . ?
O7A Ca1 O6 55.7(4) . . ?
O5A Ca1 O6 133.5(4) . . ?
O4 Ca1 O6 146.60(12) . . ?
O4 Ca1 O6 146.61(12) 28_655 . ?
O4 Ca1 O6 92.32(11) 27 . ?
O4 Ca1 O6 92.32(11) 2_655 . ?
O6 Ca1 O6 93.0(7) 25_656 . ?
O7A Ca1 C1 128.2(5) 25_656 . ?
O7A Ca1 C1 79.5(3) . . ?
O5A Ca1 C1 74.5(4) . . ?
O4 Ca1 C1 24.07(11) . . ?
O4 Ca1 C1 81.2(4) 28_655 . ?
O4 Ca1 C1 79.3(3) 27 . ?
O4 Ca1 C1 125.0(8) 2_655 . ?
O6 Ca1 C1 72.63(16) 25_656 . ?
O6 Ca1 C1 131.7(4) . . ?
O7A Ca1 C1 79.5(3) 25_656 2_655 ?
O7A Ca1 C1 128.2(5) . 2_655 ?
O5A Ca1 C1 74.5(4) . 2_655 ?
O4 Ca1 C1 125.0(8) . 2_655 ?
O4 Ca1 C1 79.3(3) 28_655 2_655 ?
O4 Ca1 C1 81.2(4) 27 2_655 ?
O4 Ca1 C1 24.07(11) 2_655 2_655 ?
O6 Ca1 C1 131.7(4) 25_656 2_655 ?
O6 Ca1 C1 72.63(16) . 2_655 ?
C1 Ca1 C1 149.1(8) . 2_655 ?
O7A Ca1 C1 79.5(3) 25_656 28_655 ?
O7A Ca1 C1 128.2(5) . 28_655 ?
O5A Ca1 C1 74.5(4) . 28_655 ?
O4 Ca1 C1 81.2(4) . 28_655 ?
O4 Ca1 C1 24.07(11) 28_655 28_655 ?
O4 Ca1 C1 125.0(8) 27 28_655 ?
O4 Ca1 C1 79.3(3) 2_655 28_655 ?
O6 Ca1 C1 72.63(16) 25_656 28_655 ?
O6 Ca1 C1 131.7(4) . 28_655 ?
C1 Ca1 C1 88.6(3) . 28_655 ?
C1 Ca1 C1 83.3(3) 2_655 28_655 ?
O3B Ca2 O3B 162.3(7) . 4_556 ?
O3B Ca2 O3B 77.7(10) . 26_556 ?
O3B Ca2 O3B 99.5(10) 4_556 26_556 ?
O3B Ca2 O3B 99.5(10) . 27 ?
O3B Ca2 O3B 77.7(10) 4_556 27 ?
O3B Ca2 O3B 162.3(7) 26_556 27 ?
O3B Ca2 O7B 118.8(4) . 25_656 ?
O3B Ca2 O7B 76.8(4) 4_556 25_656 ?
O3B Ca2 O7B 76.8(4) 26_556 25_656 ?
O3B Ca2 O7B 118.8(4) 27 25_656 ?
O3B Ca2 O7B 76.8(4) . . ?
O3B Ca2 O7B 118.8(4) 4_556 . ?
O3B Ca2 O7B 118.8(4) 26_556 . ?
O3B Ca2 O7B 76.8(4) 27 . ?
O7B Ca2 O7B 69.10(17) 25_656 . ?
O3B Ca2 O2 81.1(4) . . ?
O3B Ca2 O2 81.1(4) 4_556 . ?
O3B Ca2 O2 81.1(4) 26_556 . ?
O3B Ca2 O2 81.1(4) 27 . ?
O7B Ca2 O2 145.45(9) 25_656 . ?
O7B Ca2 O2 145.45(9) . . ?
O3B Ca2 O6 64.6(4) . 25_656 ?
O3B Ca2 O6 130.4(4) 4_556 25_656 ?
O3B Ca2 O6 64.6(4) 26_556 25_656 ?
O3B Ca2 O6 130.4(4) 27 25_656 ?
O7B Ca2 O6 54.29(9) 25_656 25_656 ?
O7B Ca2 O6 54.29(9) . 25_656 ?
O2 Ca2 O6 135.12(11) . 25_656 ?
O3B Ca2 O6 130.4(4) . . ?
O3B Ca2 O6 64.6(4) 4_556 . ?
O3B Ca2 O6 130.4(4) 26_556 . ?
O3B Ca2 O6 64.6(4) 27 . ?
O7B Ca2 O6 54.29(9) 25_656 . ?
O7B Ca2 O6 54.29(9) . . ?
O2 Ca2 O6 135.12(11) . . ?
O6 Ca2 O6 89.8(2) 25_656 . ?
O3B Ca2 Ti2 63.2(4) . . ?
O3B Ca2 Ti2 127.8(5) 4_556 . ?
O3B Ca2 Ti2 127.8(5) 26_556 . ?
O3B Ca2 Ti2 63.2(4) 27 . ?
O7B Ca2 Ti2 92.57(10) 25_656 . ?
O7B Ca2 Ti2 23.47(8) . . ?
O2 Ca2 Ti2 121.98(3) . . ?
O6 Ca2 Ti2 67.96(5) 25_656 . ?
O6 Ca2 Ti2 67.96(5) . . ?
O3B Ca2 Ti2 127.8(5) . 25_656 ?
O3B Ca2 Ti2 63.2(4) 4_556 25_656 ?
O3B Ca2 Ti2 63.2(4) 26_556 25_656 ?
O3B Ca2 Ti2 127.8(5) 27 25_656 ?
O7B Ca2 Ti2 23.47(8) 25_656 25_656 ?
O7B Ca2 Ti2 92.57(10) . 25_656 ?
O2 Ca2 Ti2 121.98(3) . 25_656 ?
O6 Ca2 Ti2 67.96(5) 25_656 25_656 ?
O6 Ca2 Ti2 67.96(5) . 25_656 ?
Ti2 Ca2 Ti2 116.04(6) . 25_656 ?
O3B Ca2 Ca2 98.9(4) . 25_656 ?
O3B Ca2 Ca2 98.9(4) 4_556 25_656 ?
O3B Ca2 Ca2 98.9(4) 26_556 25_656 ?
O3B Ca2 Ca2 98.9(4) 27 25_656 ?
O7B Ca2 Ca2 34.55(9) 25_656 25_656 ?
O7B Ca2 Ca2 34.55(9) . 25_656 ?
O2 Ca2 Ca2 180.0 . 25_656 ?
O6 Ca2 Ca2 44.88(11) 25_656 25_656 ?
O6 Ca2 Ca2 44.88(11) . 25_656 ?
Ti2 Ca2 Ca2 58.02(3) . 25_656 ?
Ti2 Ca2 Ca2 58.02(3) 25_656 25_656 ?
Ti1 O1 H1 128.0(19) . . ?
Ti1 O7A Ca1 125.0(4) . 25_656 ?
Ti1 O7A Ca1 125.0(4) . . ?
Ca1 O7A Ca1 110.0(9) 25_656 . ?
C1 O3A Ti1 159(10) . . ?
C1 O3A Ca1 78(8) . . ?
Ti1 O3A Ca1 83(5) . . ?
Ca1 O5A H5A 127.6(19) . . ?
Ca2 O2 H2 130.6(17) . . ?
Ti2 O7B Ca2 124.55(9) . 25_656 ?
Ti2 O7B Ca2 124.55(9) . . ?
Ca2 O7B Ca2 110.90(17) 25_656 . ?
C1 O3B Ca2 138.6(15) . . ?
Ti2 O5B H5B 129.5(16) . . ?
C1 O4 Ti2 132.2(3) . . ?
C1 O4 Ca1 102.4(4) . . ?
Ca1 O6 Ca1 87.0(7) 25_656 . ?
Ca2 O6 Ca2 90.2(2) 25_656 . ?
Ca1 O6 H6A 86.7(17) 25_656 . ?
Ca1 O6 H6A 173.7(16) . . ?
Ca2 O6 H6A 117.1(10) 25_656 . ?
Ca2 O6 H6A 117.1(10) . . ?
O3B C1 O4 124.3(10) . . ?
O3A C1 O4 124(10) . . ?
O3B C1 C2 120.3(10) . . ?
O3A C1 C2 116(9) . . ?
O4 C1 C2 115.4(4) . . ?
O3A C1 Ca1 79(9) . . ?
O4 C1 Ca1 53.5(4) . . ?
C2 C1 Ca1 165.5(4) . . ?
C3 C2 C7 118.4(4) . . ?
C3 C2 C1 119.5(5) . . ?
C7 C2 C1 122.1(4) . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 117.2(4) . . ?
C4 C5 C8 121.1(4) . . ?
C6 C5 C8 121.6(4) . . ?
C7 C6 C5 121.9(5) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C2 120.3(5) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C9 C8 C9 118.0(4) 12 . ?
C9 C8 C5 120.8(4) 12 . ?
C9 C8 C5 121.2(4) . . ?
C8 C9 C8 122.0(4) 6 . ?
C8 C9 H9 119.0 6 . ?
C8 C9 H9 119.0 . . ?
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 O7A 1.848(5) . ?
Ti1 O1 2.02(2) . ?
Ti1 O3A 2.30(8) 4_556 ?
Ti1 O3A 2.30(8) 27 ?
Ti1 O3A 2.30(8) 26_556 ?
Ti1 O3A 2.30(8) . ?
Ti1 Ca1 3.646(15) 25_656 ?
Ti1 Ca1 3.646(15) . ?
Ti2 O7B 1.787(4) . ?
Ti2 O4 1.992(3) . ?
Ti2 O4 1.993(3) 2_655 ?
Ti2 O4 1.993(3) 28_655 ?
Ti2 O4 1.993(3) 27 ?
Ti2 O5B 2.228(6) . ?
Ti2 Ca2 3.6951(16) 25_656 ?
Ti2 Ca2 3.6951(16) . ?
Ca1 O7A 2.257(19) 25_656 ?
Ca1 O7A 2.257(19) . ?
Ca1 O5A 2.39(2) . ?
Ca1 O4 2.545(14) . ?
Ca1 O4 2.545(14) 28_655 ?
Ca1 O4 2.545(14) 27 ?
Ca1 O4 2.545(14) 2_655 ?
Ca1 O6 2.687(15) 25_656 ?
Ca1 O6 2.687(15) . ?
Ca1 C1 3.093(7) . ?
Ca1 C1 3.093(7) 2_655 ?
Ca1 C1 3.093(7) 28_655 ?
Ca2 O3B 2.345(14) . ?
Ca2 O3B 2.345(14) 4_556 ?
Ca2 O3B 2.345(14) 26_556 ?
Ca2 O3B 2.345(14) 27 ?
Ca2 O7B 2.376(3) 25_656 ?
Ca2 O7B 2.376(3) . ?
Ca2 O2 2.470(14) . ?
Ca2 O6 2.762(5) 25_656 ?
Ca2 O6 2.762(5) . ?
Ca2 Ti2 3.6952(16) 25_656 ?
Ca2 Ca2 3.914(4) 25_656 ?
O1 H1 0.96(2) . ?
O7A Ca1 2.257(19) 25_656 ?
O3A C1 1.27(2) . ?
O5A H5A 0.96(2) . ?
O2 H2 0.99(2) . ?
O7B Ca2 2.376(3) 25_656 ?
O3B C1 1.242(9) . ?
O5B H5B 0.974(19) . ?
O4 C1 1.292(5) . ?
O6 Ca1 2.687(15) 25_656 ?
O6 Ca2 2.762(5) 25_656 ?
O6 H6A 0.99(2) . ?
C1 C2 1.487(6) . ?
C2 C3 1.377(7) . ?
C2 C7 1.390(7) . ?
C3 C4 1.366(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(6) . ?
C5 C8 1.476(5) . ?
C6 C7 1.332(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.396(6) 12 ?
C8 C9 1.401(6) . ?
C9 C8 1.396(6) 6 ?
C9 H9 0.9300 . ?
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
O3A Ti1 O7A Ca1 44(6) 4_556 . . 25_656 ?
O3A Ti1 O7A Ca1 136(6) 27 . . 25_656 ?
O3A Ti1 O7A Ca1 -44(6) 26_556 . . 25_656 ?
O3A Ti1 O7A Ca1 -136(6) . . . 25_656 ?
Ca1 Ti1 O7A Ca1 180.000(3) . . . 25_656 ?
O3A Ti1 O7A Ca1 -136(6) 4_556 . . . ?
O3A Ti1 O7A Ca1 -44(6) 27 . . . ?
O3A Ti1 O7A Ca1 136(6) 26_556 . . . ?
O3A Ti1 O7A Ca1 44(6) . . . . ?
Ca1 Ti1 O7A Ca1 180.000(3) 25_656 . . . ?
O4 Ti2 O7B Ca2 134.81(11) . . . 25_656 ?
O4 Ti2 O7B Ca2 -45.19(11) 2_655 . . 25_656 ?
O4 Ti2 O7B Ca2 45.19(11) 28_655 . . 25_656 ?
O4 Ti2 O7B Ca2 -134.81(11) 27 . . 25_656 ?
Ca2 Ti2 O7B Ca2 180.000(0) . . . 25_656 ?
O4 Ti2 O7B Ca2 -45.19(11) . . . . ?
O4 Ti2 O7B Ca2 134.81(11) 2_655 . . . ?
O4 Ti2 O7B Ca2 -134.81(11) 28_655 . . . ?
O4 Ti2 O7B Ca2 45.19(11) 27 . . . ?
Ca2 Ti2 O7B Ca2 180.000(0) 25_656 . . . ?
Ca2 O3B C1 O4 18(2) . . . . ?
Ca2 O3B C1 C2 -159.5(11) . . . . ?
Ti1 O3A C1 O4 -1(48) . . . . ?
Ca1 O3A C1 O4 -30(9) . . . . ?
Ti1 O3A C1 C2 -153(36) . . . . ?
Ca1 O3A C1 C2 177(3) . . . . ?
Ti1 O3A C1 Ca1 30(39) . . . . ?
Ti2 O4 C1 O3B 11.0(14) . . . . ?
Ca1 O4 C1 O3A 38(12) . . . . ?
Ti2 O4 C1 C2 -171.8(4) . . . . ?
Ca1 O4 C1 C2 -169.2(5) . . . . ?
O3B C1 C2 C3 -10.8(14) . . . . ?
O3A C1 C2 C3 -33(12) . . . . ?
O4 C1 C2 C3 171.9(6) . . . . ?
Ca1 C1 C2 C3 134.8(18) . . . . ?
O3B C1 C2 C7 169.3(11) . . . . ?
O3A C1 C2 C7 147(12) . . . . ?
O4 C1 C2 C7 -8.1(9) . . . . ?
Ca1 C1 C2 C7 -45(2) . . . . ?
C7 C2 C3 C4 6.1(12) . . . . ?
C1 C2 C3 C4 -173.9(7) . . . . ?
C2 C3 C4 C5 -5.4(13) . . . . ?
C3 C4 C5 C6 3.0(10) . . . . ?
C3 C4 C5 C8 178.7(7) . . . . ?
C4 C5 C6 C7 -1.6(10) . . . . ?
C8 C5 C6 C7 -177.2(6) . . . . ?
C5 C6 C7 C2 2.4(10) . . . . ?
C3 C2 C7 C6 -4.6(10) . . . . ?
C1 C2 C7 C6 175.4(6) . . . . ?
C4 C5 C8 C9 34.4(9) . . . 12 ?
C6 C5 C8 C9 -150.2(6) . . . 12 ?
C4 C5 C8 C9 -145.7(6) . . . . ?
C6 C5 C8 C9 29.8(9) . . . . ?
C9 C8 C9 C8 -1.2(12) 12 . . 6 ?
C5 C8 C9 C8 178.8(4) . . . 6 ?
