#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:36:20 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/76/4347697.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_4347697
loop_
_publ_author_name
'Sobota, Piotr'
'Utko, Józef'
'Lis, Tadeusz'
'John, Łukasz'
'Petrus, Rafał'
'Drąg-Jarząbek, Anna'
_publ_section_title
;
 Unexpected Reactions between Ziegler-Natta Catalyst Components and
 Structural Characterization of Resulting Intermediates.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4636
_journal_page_last               4642
_journal_paper_doi               10.1021/acs.inorgchem.6b00489
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C40 H106 Cl2 Mg6 O26 Ti4, 2(C2 H6 O)'
_chemical_formula_sum            'C44 H118 Cl2 Mg6 O28 Ti4'
_chemical_formula_weight         1503.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                111.63(3)
_cell_angle_beta                 109.24(3)
_cell_angle_gamma                94.39(3)
_cell_formula_units_Z            1
_cell_length_a                   12.107(2)
_cell_length_b                   12.314(3)
_cell_length_c                   14.175(3)
_cell_measurement_reflns_used    2008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.9991
_cell_measurement_theta_min      2.8557
_cell_volume                     1806.9(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.1683
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13756
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.058
_diffrn_reflns_theta_min         2.862
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7128
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0848P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3115
_reflns_number_total             7128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00489_si_002.cif
_cod_data_source_block           5
_cod_database_code               4347697
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.940
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.33646(11) 0.56604(11) 0.28068(10) 0.0468(4) Uani 1 1 d . . . . .
Ti2 Ti 0.38662(10) 0.30245(11) 0.22021(9) 0.0479(4) Uani 1 1 d . . . . .
Mg1 Mg 0.60356(19) 0.53001(19) 0.36093(17) 0.0402(6) Uani 1 1 d . . . . .
Mg2 Mg 0.47466(17) 0.63004(17) 0.52944(16) 0.0310(5) Uani 1 1 d . . . . .
Mg3 Mg 0.25900(18) 0.40360(18) 0.38548(17) 0.0386(6) Uani 1 1 d . . . . .
Cl1 Cl 0.79279(18) 0.59653(18) 0.34985(18) 0.0691(6) Uani 1 1 d . . . . .
O1 O 0.4231(3) 0.4634(3) 0.3620(3) 0.0308(9) Uani 1 1 d . . . . .
O2 O 0.3279(3) 0.5491(3) 0.5352(3) 0.0313(9) Uani 1 1 d . . . . .
H2 H 0.2803 0.5924 0.5502 0.047 Uiso 1 1 d R U . . .
O3 O 0.6323(3) 0.6624(3) 0.5128(3) 0.0390(11) Uani 1 1 d . . . . .
H3 H 0.6583 0.7329 0.5236 0.059 Uiso 1 1 d R U . . .
O4 O 0.1968(4) 0.5018(4) 0.3004(3) 0.0442(11) Uani 1 1 d D . . . .
C41 C 0.1044(12) 0.5638(16) 0.3171(10) 0.057(4) Uani 0.678(11) 1 d D . P A 1
H41A H 0.1338 0.6511 0.3434 0.069 Uiso 0.678(11) 1 calc R U P A 1
H41B H 0.0802 0.5498 0.3727 0.069 Uiso 0.678(11) 1 calc R U P A 1
C42 C -0.0002(12) 0.5157(15) 0.2087(11) 0.068(5) Uani 0.678(11) 1 d D . P A 1
H42A H 0.0240 0.5330 0.1553 0.102 Uiso 0.678(11) 1 calc R U P A 1
H42B H -0.0663 0.5539 0.2178 0.102 Uiso 0.678(11) 1 calc R U P A 1
H42C H -0.0265 0.4288 0.1822 0.102 Uiso 0.678(11) 1 calc R U P A 1
C43 C 0.079(2) 0.529(4) 0.275(3) 0.057(4) Uani 0.322(11) 1 d D . P A 2
H43A H 0.0877 0.6094 0.2744 0.069 Uiso 0.322(11) 1 calc R U P A 2
H43B H 0.0544 0.5355 0.3366 0.069 Uiso 0.322(11) 1 calc R U P A 2
C44 C -0.021(3) 0.444(3) 0.170(3) 0.097(15) Uani 0.322(11) 1 d D . P A 2
H44A H -0.0279 0.3629 0.1663 0.146 Uiso 0.322(11) 1 calc R U P A 2
H44B H -0.0041 0.4454 0.1072 0.146 Uiso 0.322(11) 1 calc R U P A 2
H44C H -0.0966 0.4690 0.1673 0.146 Uiso 0.322(11) 1 calc R U P A 2
O5 O 0.3834(4) 0.7000(3) 0.4257(3) 0.0381(10) Uani 1 1 d . . . . .
C51 C 0.4250(10) 0.8187(9) 0.4462(10) 0.062(4) Uani 0.678(11) 1 d D . P A 1
H51A H 0.4639 0.8203 0.3951 0.074 Uiso 0.678(11) 1 calc R U P A 1
H51B H 0.4857 0.8615 0.5224 0.074 Uiso 0.678(11) 1 calc R U P A 1
C52 C 0.321(3) 0.8819(13) 0.4311(14) 0.071(6) Uani 0.678(11) 1 d D . P A 1
H52A H 0.3509 0.9650 0.4458 0.106 Uiso 0.678(11) 1 calc R U P A 1
H52B H 0.2613 0.8401 0.3555 0.106 Uiso 0.678(11) 1 calc R U P A 1
H52C H 0.2830 0.8812 0.4824 0.106 Uiso 0.678(11) 1 calc R U P A 1
C53 C 0.3081(18) 0.7783(18) 0.4592(16) 0.044(7) Uani 0.322(11) 1 d D . P A 2
H53A H 0.3078 0.7797 0.5294 0.053 Uiso 0.322(11) 1 calc R U P A 2
H53B H 0.2251 0.7423 0.4036 0.053 Uiso 0.322(11) 1 calc R U P A 2
C54 C 0.340(7) 0.909(3) 0.475(4) 0.071(6) Uani 0.322(11) 1 d D . P A 2
H54A H 0.2821 0.9520 0.4979 0.106 Uiso 0.322(11) 1 calc R U P A 2
H54B H 0.4210 0.9477 0.5321 0.106 Uiso 0.322(11) 1 calc R U P A 2
H54C H 0.3379 0.9101 0.4059 0.106 Uiso 0.322(11) 1 calc R U P A 2
O6 O 0.5398(4) 0.3709(4) 0.2236(3) 0.0458(11) Uani 1 1 d . . . . .
C61 C 0.5597(11) 0.3542(13) 0.1220(9) 0.080(5) Uani 0.675(11) 1 d D . P B 1
H61A H 0.4870 0.2995 0.0584 0.096 Uiso 0.675(11) 1 calc R U P B 1
H61B H 0.5673 0.4327 0.1177 0.096 Uiso 0.675(11) 1 calc R U P B 1
C62 C 0.6565(12) 0.3102(14) 0.1109(11) 0.075(4) Uani 0.675(11) 1 d D . P B 1
H62A H 0.6600 0.3032 0.0409 0.113 Uiso 0.675(11) 1 calc R U P B 1
H62B H 0.7300 0.3646 0.1717 0.113 Uiso 0.675(11) 1 calc R U P B 1
H62C H 0.6494 0.2310 0.1122 0.113 Uiso 0.675(11) 1 calc R U P B 1
C63 C 0.6274(17) 0.3070(19) 0.1976(15) 0.042(6) Uani 0.325(11) 1 d D . P B 2
H63A H 0.7052 0.3659 0.2341 0.051 Uiso 0.325(11) 1 calc R U P B 2
H63B H 0.6354 0.2504 0.2330 0.051 Uiso 0.325(11) 1 calc R U P B 2
C64 C 0.613(3) 0.243(3) 0.090(2) 0.075(4) Uani 0.325(11) 1 d D . P B 2
H64A H 0.6810 0.2054 0.0886 0.113 Uiso 0.325(11) 1 calc R U P B 2
H64B H 0.5383 0.1807 0.0525 0.113 Uiso 0.325(11) 1 calc R U P B 2
H64C H 0.6086 0.2969 0.0536 0.113 Uiso 0.325(11) 1 calc R U P B 2
O7 O 0.4746(4) 0.2340(3) 0.3197(3) 0.0410(11) Uani 1 1 d . . . . .
C71 C 0.5613(9) 0.1619(8) 0.2993(9) 0.053(3) Uani 0.681(12) 1 d D . P C 1
H71A H 0.6297 0.1820 0.3694 0.064 Uiso 0.681(12) 1 calc R U P C 1
H71B H 0.5925 0.1800 0.2491 0.064 Uiso 0.681(12) 1 calc R U P C 1
C72 C 0.499(4) 0.023(2) 0.246(3) 0.070(7) Uani 0.681(12) 1 d D . P C 1
H72A H 0.5575 -0.0246 0.2322 0.105 Uiso 0.681(12) 1 calc R U P C 1
H72B H 0.4689 0.0056 0.2960 0.105 Uiso 0.681(12) 1 calc R U P C 1
H72C H 0.4317 0.0036 0.1760 0.105 Uiso 0.681(12) 1 calc R U P C 1
C73 C 0.4256(18) 0.1187(17) 0.2996(17) 0.047(7) Uani 0.319(12) 1 d D . P C 2
H73A H 0.3381 0.0962 0.2556 0.056 Uiso 0.319(12) 1 calc R U P C 2
H73B H 0.4403 0.1100 0.3691 0.056 Uiso 0.319(12) 1 calc R U P C 2
C74 C 0.495(10) 0.040(6) 0.232(7) 0.070(7) Uani 0.319(12) 1 d D . P C 2
H74A H 0.4667 -0.0451 0.2134 0.105 Uiso 0.319(12) 1 calc R U P C 2
H74B H 0.4803 0.0510 0.1644 0.105 Uiso 0.319(12) 1 calc R U P C 2
H74C H 0.5816 0.0647 0.2770 0.105 Uiso 0.319(12) 1 calc R U P C 2
O8 O 0.4946(4) 0.6128(4) 0.2796(4) 0.0525(13) Uani 1 1 d . . . . .
C81 C 0.5465(12) 0.7295(12) 0.2798(10) 0.059(3) Uani 0.575(8) 1 d D . P D 1
H81A H 0.4869 0.7803 0.2782 0.071 Uiso 0.575(8) 1 calc R U P D 1
H81B H 0.6192 0.7740 0.3476 0.071 Uiso 0.575(8) 1 calc R U P D 1
C82 C 0.5762(17) 0.703(2) 0.1858(19) 0.105(7) Uani 0.575(8) 1 d D . P D 1
H82A H 0.6096 0.7781 0.1857 0.157 Uiso 0.575(8) 1 calc R U P D 1
H82B H 0.6357 0.6535 0.1881 0.157 Uiso 0.575(8) 1 calc R U P D 1
H82C H 0.5038 0.6597 0.1189 0.157 Uiso 0.575(8) 1 calc R U P D 1
C83 C 0.4988(16) 0.6149(15) 0.1800(14) 0.059(3) Uani 0.425(8) 1 d D . P D 2
H83A H 0.5709 0.5884 0.1698 0.071 Uiso 0.425(8) 1 calc R U P D 2
H83B H 0.4270 0.5589 0.1162 0.071 Uiso 0.425(8) 1 calc R U P D 2
C84 C 0.503(2) 0.731(3) 0.186(3) 0.105(7) Uani 0.425(8) 1 d D . P D 2
H84A H 0.5055 0.7322 0.1175 0.157 Uiso 0.425(8) 1 calc R U P D 2
H84B H 0.4308 0.7571 0.1947 0.157 Uiso 0.425(8) 1 calc R U P D 2
H84C H 0.5744 0.7865 0.2483 0.157 Uiso 0.425(8) 1 calc R U P D 2
O9 O 0.2434(4) 0.2606(4) 0.2468(4) 0.0545(13) Uani 1 1 d D . . . .
C91 C 0.1949(12) 0.1370(14) 0.2418(13) 0.111(6) Uani 0.560(11) 1 d D . P E 1
H91A H 0.2425 0.0793 0.2163 0.133 Uiso 0.560(11) 1 calc R U P E 1
H91B H 0.2016 0.1457 0.3158 0.133 Uiso 0.560(11) 1 calc R U P E 1
C92 C 0.074(2) 0.095(2) 0.168(3) 0.161(8) Uani 0.560(11) 1 d D . P E 1
H92A H 0.0418 0.0172 0.1641 0.241 Uiso 0.560(11) 1 calc R U P E 1
H92B H 0.0272 0.1526 0.1943 0.241 Uiso 0.560(11) 1 calc R U P E 1
H92C H 0.0681 0.0864 0.0951 0.241 Uiso 0.560(11) 1 calc R U P E 1
C93 C 0.1316(14) 0.190(2) 0.1562(15) 0.111(6) Uani 0.440(11) 1 d D . P E 2
H93A H 0.0638 0.2245 0.1688 0.133 Uiso 0.440(11) 1 calc R U P E 2
H93B H 0.1334 0.1896 0.0868 0.133 Uiso 0.440(11) 1 calc R U P E 2
C94 C 0.117(3) 0.073(3) 0.149(4) 0.161(8) Uani 0.440(11) 1 d D . P E 2
H94A H 0.0413 0.0233 0.0879 0.241 Uiso 0.440(11) 1 calc R U P E 2
H94B H 0.1840 0.0392 0.1361 0.241 Uiso 0.440(11) 1 calc R U P E 2
H94C H 0.1147 0.0740 0.2178 0.241 Uiso 0.440(11) 1 calc R U P E 2
O10 O 0.3066(4) 0.4082(4) 0.1525(3) 0.0627(15) Uani 1 1 d . . . . .
C101 C 0.1912(12) 0.3513(14) 0.0502(10) 0.102(6) Uani 0.648(9) 1 d D . P F 1
H10A H 0.1564 0.2747 0.0483 0.123 Uiso 0.648(9) 1 calc R U P F 1
H10B H 0.1347 0.4041 0.0610 0.123 Uiso 0.648(9) 1 calc R U P F 1
C102 C 0.1915(13) 0.3305(17) -0.0374(10) 0.088(6) Uani 0.648(9) 1 d D . P F 1
H10C H 0.1095 0.2941 -0.0928 0.131 Uiso 0.648(9) 1 calc R U P F 1
H10D H 0.2216 0.4051 -0.0399 0.131 Uiso 0.648(9) 1 calc R U P F 1
H10E H 0.2435 0.2748 -0.0527 0.131 Uiso 0.648(9) 1 calc R U P F 1
C103 C 0.307(2) 0.420(3) 0.0534(17) 0.102(6) Uani 0.352(9) 1 d D . P F 2
H10F H 0.3202 0.5084 0.0784 0.123 Uiso 0.352(9) 1 calc R U P F 2
H10G H 0.3860 0.4029 0.0543 0.123 Uiso 0.352(9) 1 calc R U P F 2
C104 C 0.253(2) 0.388(3) -0.0412(18) 0.088(6) Uani 0.352(9) 1 d D . P F 2
H10H H 0.2973 0.4269 -0.0711 0.131 Uiso 0.352(9) 1 calc R U P F 2
H10I H 0.2417 0.3007 -0.0781 0.131 Uiso 0.352(9) 1 calc R U P F 2
H10J H 0.1744 0.4085 -0.0535 0.131 Uiso 0.352(9) 1 calc R U P F 2
O11 O 0.2596(5) 0.6377(5) 0.1979(4) 0.0710(16) Uani 1 1 d D . . . .
C111 C 0.242(3) 0.706(3) 0.130(3) 0.106(6) Uani 0.432(17) 1 d D . P G 1
H11F H 0.3110 0.7747 0.1649 0.128 Uiso 0.432(17) 1 calc R U P G 1
H11G H 0.2392 0.6538 0.0570 0.128 Uiso 0.432(17) 1 calc R U P G 1
C112 C 0.131(3) 0.750(5) 0.117(8) 0.103(9) Uani 0.432(17) 1 d D . P G 1
H11H H 0.1243 0.7948 0.0712 0.155 Uiso 0.432(17) 1 calc R U P G 1
H11I H 0.0620 0.6824 0.0812 0.155 Uiso 0.432(17) 1 calc R U P G 1
H11J H 0.1339 0.8033 0.1892 0.155 Uiso 0.432(17) 1 calc R U P G 1
C113 C 0.1751(18) 0.636(2) 0.0970(16) 0.106(6) Uani 0.568(17) 1 d D . P G 2
H11A H 0.0932 0.5933 0.0788 0.128 Uiso 0.568(17) 1 calc R U P G 2
H11B H 0.1996 0.5973 0.0347 0.128 Uiso 0.568(17) 1 calc R U P G 2
C114 C 0.180(2) 0.764(3) 0.122(5) 0.103(9) Uani 0.568(17) 1 d D . P G 2
H11C H 0.1253 0.7721 0.0577 0.155 Uiso 0.568(17) 1 calc R U P G 2
H11D H 0.1567 0.8009 0.1845 0.155 Uiso 0.568(17) 1 calc R U P G 2
H11E H 0.2623 0.8048 0.1406 0.155 Uiso 0.568(17) 1 calc R U P G 2
O12 O 0.3481(4) 0.1751(5) 0.0927(4) 0.0739(17) Uani 1 1 d . . . . .
C121 C 0.3472(11) 0.0994(11) -0.0127(9) 0.079(4) Uani 0.715(11) 1 d D . P H 1
H12A H 0.3435 0.1469 -0.0563 0.095 Uiso 0.715(11) 1 calc R U P H 1
H12B H 0.4233 0.0718 -0.0018 0.095 Uiso 0.715(11) 1 calc R U P H 1
C122 C 0.250(3) -0.0014(16) -0.0725(14) 0.127(8) Uani 0.715(11) 1 d D . P H 1
H12C H 0.2546 -0.0494 -0.1433 0.190 Uiso 0.715(11) 1 calc R U P H 1
H12D H 0.2545 -0.0500 -0.0306 0.190 Uiso 0.715(11) 1 calc R U P H 1
H12E H 0.1746 0.0251 -0.0852 0.190 Uiso 0.715(11) 1 calc R U P H 1
C123 C 0.269(3) 0.042(3) 0.013(2) 0.079(4) Uani 0.285(11) 1 d D . P H 2
H12F H 0.3045 -0.0181 0.0359 0.095 Uiso 0.285(11) 1 calc R U P H 2
H12G H 0.1853 0.0348 0.0089 0.095 Uiso 0.285(11) 1 calc R U P H 2
C124 C 0.275(10) 0.033(5) -0.087(4) 0.127(8) Uani 0.285(11) 1 d D . P H 2
H12H H 0.2297 -0.0458 -0.1456 0.190 Uiso 0.285(11) 1 calc R U P H 2
H12I H 0.2416 0.0958 -0.1061 0.190 Uiso 0.285(11) 1 calc R U P H 2
H12J H 0.3595 0.0435 -0.0795 0.190 Uiso 0.285(11) 1 calc R U P H 2
O13 O 0.1068(4) 0.3493(4) 0.4079(4) 0.0568(13) Uani 1 1 d . . . . .
H13 H 0.1304 0.3445 0.4687 0.085 Uiso 1 1 d R U . I .
C131 C -0.0221(17) 0.335(3) 0.365(3) 0.069(7) Uani 0.55(5) 1 d . . P I 1
H13A H -0.0518 0.3109 0.2842 0.082 Uiso 0.55(5) 1 calc R U P I 1
H13B H -0.0426 0.4120 0.3986 0.082 Uiso 0.55(5) 1 calc R U P I 1
C132 C -0.083(2) 0.241(3) 0.3867(18) 0.070(8) Uani 0.55(5) 1 d . . P I 1
H13C H -0.1702 0.2329 0.3564 0.106 Uiso 0.55(5) 1 calc R U P I 1
H13D H -0.0640 0.1639 0.3519 0.106 Uiso 0.55(5) 1 calc R U P I 1
H13E H -0.0548 0.2649 0.4663 0.106 Uiso 0.55(5) 1 calc R U P I 1
C133 C -0.010(3) 0.269(5) 0.340(3) 0.079(10) Uani 0.45(5) 1 d . . P I 2
H13F H -0.0046 0.1858 0.3289 0.094 Uiso 0.45(5) 1 calc R U P I 2
H13G H -0.0400 0.2716 0.2670 0.094 Uiso 0.45(5) 1 calc R U P I 2
C134 C -0.095(2) 0.307(4) 0.395(2) 0.070(9) Uani 0.45(5) 1 d . . P I 2
H13H H -0.1745 0.2529 0.3499 0.105 Uiso 0.45(5) 1 calc R U P I 2
H13I H -0.0655 0.3034 0.4672 0.105 Uiso 0.45(5) 1 calc R U P I 2
H13J H -0.1008 0.3890 0.4056 0.105 Uiso 0.45(5) 1 calc R U P I 2
O14 O -0.004(2) 0.082(3) 0.653(2) 0.48(2) Uani 1 1 d . . . . .
H14 H -0.0034 0.1299 0.7134 0.723 Uiso 1 1 calc R U . . .
C141 C 0.114(3) 0.0923(19) 0.6553(16) 0.33(2) Uani 1 1 d . . . . .
H14A H 0.1466 0.0247 0.6660 0.396 Uiso 1 1 calc R U . . .
H14B H 0.1664 0.1682 0.7165 0.396 Uiso 1 1 calc R U . . .
C142 C 0.106(3) 0.0902(16) 0.5363(18) 0.41(2) Uani 1 1 d . . . . .
H14C H 0.0225 0.0827 0.4907 0.609 Uiso 1 1 d R U . . .
H14D H 0.1557 0.1649 0.5491 0.609 Uiso 1 1 d R U . . .
H14E H 0.1355 0.0219 0.4985 0.609 Uiso 1 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
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
O11 Ti1 O4 96.5(2) . .
O11 Ti1 O8 95.8(2) . .
O4 Ti1 O8 167.69(18) . .
O11 Ti1 O5 98.4(2) . .
O4 Ti1 O5 88.84(17) . .
O8 Ti1 O5 89.72(19) . .
O11 Ti1 O10 94.9(2) . .
O4 Ti1 O10 89.1(2) . .
O8 Ti1 O10 89.5(2) . .
O5 Ti1 O10 166.73(18) . .
O11 Ti1 O1 173.5(2) . .
O4 Ti1 O1 83.63(16) . .
O8 Ti1 O1 84.11(16) . .
O5 Ti1 O1 88.17(15) . .
O10 Ti1 O1 78.58(16) . .
O11 Ti1 Mg2 137.93(18) . .
O4 Ti1 Mg2 85.36(13) . .
O8 Ti1 Mg2 85.75(14) . .
O5 Ti1 Mg2 39.57(12) . .
O10 Ti1 Mg2 127.17(14) . .
O1 Ti1 Mg2 48.59(11) . .
O11 Ti1 Mg3 134.90(18) . .
O4 Ti1 Mg3 38.53(13) . .
O8 Ti1 Mg3 129.17(13) . .
O5 Ti1 Mg3 86.35(12) . .
O10 Ti1 Mg3 83.91(15) . .
O1 Ti1 Mg3 45.15(10) . .
Mg2 Ti1 Mg3 60.41(6) . .
O11 Ti1 Mg1 134.04(17) . .
O4 Ti1 Mg1 129.34(13) . .
O8 Ti1 Mg1 38.36(12) . .
O5 Ti1 Mg1 87.28(14) . .
O10 Ti1 Mg1 83.88(14) . .
O1 Ti1 Mg1 45.78(10) . .
Mg2 Ti1 Mg1 61.07(6) . .
Mg3 Ti1 Mg1 90.81(6) . .
O11 Ti1 Ti2 132.36(18) . .
O4 Ti1 Ti2 85.70(13) . .
O8 Ti1 Ti2 85.76(14) . .
O5 Ti1 Ti2 129.29(12) . .
O10 Ti1 Ti2 37.45(13) . .
O1 Ti1 Ti2 41.12(10) . .
Mg2 Ti1 Ti2 89.72(6) . .
Mg3 Ti1 Ti2 59.62(5) . .
Mg1 Ti1 Ti2 59.53(6) . .
O12 Ti2 O6 95.2(2) . .
O12 Ti2 O9 96.4(2) . .
O6 Ti2 O9 168.26(18) . .
O12 Ti2 O7 98.6(2) . .
O6 Ti2 O7 88.78(18) . .
O9 Ti2 O7 88.41(19) . .
O12 Ti2 O10 95.4(2) . .
O6 Ti2 O10 89.9(2) . .
O9 Ti2 O10 90.1(2) . .
O7 Ti2 O10 166.04(17) . .
O12 Ti2 O1 174.0(2) . .
O6 Ti2 O1 84.73(16) . .
O9 Ti2 O1 83.76(16) . .
O7 Ti2 O1 87.43(16) . .
O10 Ti2 O1 78.62(16) . .
O12 Ti2 Mg2 137.53(18) . 2_666
O6 Ti2 Mg2 85.81(13) . 2_666
O9 Ti2 Mg2 84.84(14) . 2_666
O7 Ti2 Mg2 38.95(12) . 2_666
O10 Ti2 Mg2 127.09(14) . 2_666
O1 Ti2 Mg2 48.47(11) . 2_666
O12 Ti2 Mg3 135.03(17) . .
O6 Ti2 Mg3 129.64(13) . .
O9 Ti2 Mg3 38.77(13) . .
O7 Ti2 Mg3 86.46(13) . .
O10 Ti2 Mg3 83.73(14) . .
O1 Ti2 Mg3 45.01(10) . .
Mg2 Ti2 Mg3 60.54(6) 2_666 .
O12 Ti2 Mg1 133.86(18) . .
O6 Ti2 Mg1 38.71(13) . .
O9 Ti2 Mg1 129.66(13) . .
O7 Ti2 Mg1 86.00(13) . .
O10 Ti2 Mg1 84.26(15) . .
O1 Ti2 Mg1 46.06(11) . .
Mg2 Ti2 Mg1 60.76(6) 2_666 .
Mg3 Ti2 Mg1 90.93(7) . .
O12 Ti2 Ti1 132.86(18) . .
O6 Ti2 Ti1 86.39(13) . .
O9 Ti2 Ti1 86.46(14) . .
O7 Ti2 Ti1 128.56(13) . .
O10 Ti2 Ti1 37.48(13) . .
O1 Ti2 Ti1 41.13(10) . .
Mg2 Ti2 Ti1 89.61(6) 2_666 .
Mg3 Ti2 Ti1 59.39(5) . .
Mg1 Ti2 Ti1 59.95(5) . .
O8 Mg1 O2 161.34(19) . 2_666
O8 Mg1 O6 91.5(2) . .
O2 Mg1 O6 93.56(17) 2_666 .
O8 Mg1 O3 92.59(18) . .
O2 Mg1 O3 77.35(16) 2_666 .
O6 Mg1 O3 161.91(18) . .
O8 Mg1 O1 78.41(16) . .
O2 Mg1 O1 85.00(15) 2_666 .
O6 Mg1 O1 78.72(17) . .
O3 Mg1 O1 84.86(15) . .
O8 Mg1 Cl1 100.28(15) . .
O2 Mg1 Cl1 96.66(14) 2_666 .
O6 Mg1 Cl1 98.87(15) . .
O3 Mg1 Cl1 97.72(14) . .
O1 Mg1 Cl1 177.19(14) . .
O8 Mg1 Ti2 85.35(15) . .
O2 Mg1 Ti2 88.04(13) 2_666 .
O6 Mg1 Ti2 36.69(12) . .
O3 Mg1 Ti2 126.25(13) . .
O1 Mg1 Ti2 42.07(10) . .
Cl1 Mg1 Ti2 135.56(10) . .
O8 Mg1 Mg3 132.34(16) . 2_666
O2 Mg1 Mg3 39.43(11) 2_666 2_666
O6 Mg1 Mg3 132.98(15) . 2_666
O3 Mg1 Mg3 39.76(12) . 2_666
O1 Mg1 Mg3 92.74(12) . 2_666
Cl1 Mg1 Mg3 89.97(9) . 2_666
Ti2 Mg1 Mg3 118.52(8) . 2_666
O8 Mg1 Ti1 36.60(12) . .
O2 Mg1 Ti1 126.06(13) 2_666 .
O6 Mg1 Ti1 85.44(14) . .
O3 Mg1 Ti1 87.40(13) . .
O1 Mg1 Ti1 41.85(10) . .
Cl1 Mg1 Ti1 136.87(9) . .
Ti2 Mg1 Ti1 60.53(6) . .
Mg3 Mg1 Ti1 118.13(8) 2_666 .
O8 Mg1 Mg2 125.53(15) . 2_666
O2 Mg1 Mg2 37.87(11) 2_666 2_666
O6 Mg1 Mg2 82.91(14) . 2_666
O3 Mg1 Mg2 80.36(12) . 2_666
O1 Mg1 Mg2 47.29(10) . 2_666
Cl1 Mg1 Mg2 134.16(10) . 2_666
Ti2 Mg1 Mg2 59.03(6) . 2_666
Mg3 Mg1 Mg2 59.49(7) 2_666 2_666
Ti1 Mg1 Mg2 88.96(7) . 2_666
O8 Mg1 Mg2 82.30(13) . .
O2 Mg1 Mg2 80.14(12) 2_666 .
O6 Mg1 Mg2 125.49(15) . .
O3 Mg1 Mg2 38.08(11) . .
O1 Mg1 Mg2 46.90(11) . .
Cl1 Mg1 Mg2 135.58(10) . .
Ti2 Mg1 Mg2 88.81(7) . .
Mg3 Mg1 Mg2 59.65(6) 2_666 .
Ti1 Mg1 Mg2 58.49(6) . .
Mg2 Mg1 Mg2 59.38(7) 2_666 .
O2 Mg2 O7 94.77(17) . 2_666
O2 Mg2 O3 163.00(17) . .
O7 Mg2 O3 95.52(18) 2_666 .
O2 Mg2 O5 95.35(17) . .
O7 Mg2 O5 103.73(18) 2_666 .
O3 Mg2 O5 95.29(17) . .
O2 Mg2 O1 84.50(15) . .
O7 Mg2 O1 175.38(18) 2_666 .
O3 Mg2 O1 84.15(16) . .
O5 Mg2 O1 80.89(16) . .
O2 Mg2 O1 84.18(15) . 2_666
O7 Mg2 O1 80.36(16) 2_666 2_666
O3 Mg2 O1 84.26(16) . 2_666
O5 Mg2 O1 175.91(17) . 2_666
O1 Mg2 O1 95.03(13) . 2_666
O2 Mg2 Ti1 90.52(13) . .
O7 Mg2 Ti1 141.69(14) 2_666 .
O3 Mg2 Ti1 89.75(13) . .
O5 Mg2 Ti1 37.96(12) . .
O1 Mg2 Ti1 42.93(10) . .
O1 Mg2 Ti1 137.95(12) 2_666 .
O2 Mg2 Ti2 89.72(13) . 2_666
O7 Mg2 Ti2 37.63(12) 2_666 2_666
O3 Mg2 Ti2 90.21(14) . 2_666
O5 Mg2 Ti2 141.36(14) . 2_666
O1 Mg2 Ti2 137.75(12) . 2_666
O1 Mg2 Ti2 42.72(10) 2_666 2_666
Ti1 Mg2 Ti2 179.31(8) . 2_666
O2 Mg2 Mg3 39.61(11) . .
O7 Mg2 Mg3 134.38(14) 2_666 .
O3 Mg2 Mg3 128.64(14) . .
O5 Mg2 Mg3 85.10(14) . .
O1 Mg2 Mg3 45.06(10) . .
O1 Mg2 Mg3 92.00(11) 2_666 .
Ti1 Mg2 Mg3 60.28(7) . .
Ti2 Mg2 Mg3 120.23(8) 2_666 .
O2 Mg2 Mg2 81.60(13) . 2_666
O7 Mg2 Mg2 127.82(16) 2_666 2_666
O3 Mg2 Mg2 81.40(13) . 2_666
O5 Mg2 Mg2 128.46(16) . 2_666
O1 Mg2 Mg2 47.57(10) . 2_666
O1 Mg2 Mg2 47.46(10) 2_666 2_666
Ti1 Mg2 Mg2 90.50(9) . 2_666
Ti2 Mg2 Mg2 90.18(9) 2_666 2_666
Mg3 Mg2 Mg2 60.22(7) . 2_666
O2 Mg2 Mg3 128.38(13) . 2_666
O7 Mg2 Mg3 85.18(14) 2_666 2_666
O3 Mg2 Mg3 39.60(12) . 2_666
O5 Mg2 Mg3 134.89(14) . 2_666
O1 Mg2 Mg3 91.69(12) . 2_666
O1 Mg2 Mg3 44.80(10) 2_666 2_666
Ti1 Mg2 Mg3 120.13(8) . 2_666
Ti2 Mg2 Mg3 60.15(6) 2_666 2_666
Mg3 Mg2 Mg3 119.96(7) . 2_666
Mg2 Mg2 Mg3 59.73(8) 2_666 2_666
O2 Mg2 Mg1 38.65(11) . 2_666
O7 Mg2 Mg1 84.61(14) 2_666 2_666
O3 Mg2 Mg1 129.37(14) . 2_666
O5 Mg2 Mg1 134.00(15) . 2_666
O1 Mg2 Mg1 92.03(11) . 2_666
O1 Mg2 Mg1 45.69(10) 2_666 2_666
Ti1 Mg2 Mg1 120.29(8) . 2_666
Ti2 Mg2 Mg1 60.21(6) 2_666 2_666
Mg3 Mg2 Mg1 60.02(7) . 2_666
Mg2 Mg2 Mg1 60.57(7) 2_666 2_666
Mg3 Mg2 Mg1 90.39(8) 2_666 2_666
O4 Mg3 O9 92.4(2) . .
O4 Mg3 O2 93.95(17) . .
O9 Mg3 O2 162.91(19) . .
O4 Mg3 O3 163.63(19) . 2_666
O9 Mg3 O3 92.68(19) . 2_666
O2 Mg3 O3 77.16(16) . 2_666
O4 Mg3 O13 100.5(2) . .
O9 Mg3 O13 101.07(19) . .
O2 Mg3 O13 93.37(18) . .
O3 Mg3 O13 93.79(19) 2_666 .
O4 Mg3 O1 79.35(16) . .
O9 Mg3 O1 79.30(16) . .
O2 Mg3 O1 86.27(15) . .
O3 Mg3 O1 86.30(15) 2_666 .
O13 Mg3 O1 179.6(2) . .
O4 Mg3 Ti1 37.03(12) . .
O9 Mg3 Ti1 86.63(15) . .
O2 Mg3 Ti1 88.88(12) . .
O3 Mg3 Ti1 127.89(13) 2_666 .
O13 Mg3 Ti1 137.47(16) . .
O1 Mg3 Ti1 42.38(10) . .
O4 Mg3 Mg2 83.36(14) . .
O9 Mg3 Mg2 126.91(15) . .
O2 Mg3 Mg2 38.63(11) . .
O3 Mg3 Mg2 81.16(13) 2_666 .
O13 Mg3 Mg2 131.82(15) . .
O1 Mg3 Mg2 47.82(11) . .
Ti1 Mg3 Mg2 59.31(6) . .
O4 Mg3 Ti2 85.83(13) . .
O9 Mg3 Ti2 37.08(13) . .
O2 Mg3 Ti2 127.72(13) . .
O3 Mg3 Ti2 88.83(13) 2_666 .
O13 Mg3 Ti2 138.15(15) . .
O1 Mg3 Ti2 42.23(10) . .
Ti1 Mg3 Ti2 60.99(5) . .
Mg2 Mg3 Ti2 89.88(7) . .
O4 Mg3 Mg2 126.85(15) . 2_666
O9 Mg3 Mg2 82.65(15) . 2_666
O2 Mg3 Mg2 80.86(13) . 2_666
O3 Mg3 Mg2 38.80(11) 2_666 2_666
O13 Mg3 Mg2 132.47(16) . 2_666
O1 Mg3 Mg2 47.64(10) . 2_666
Ti1 Mg3 Mg2 89.83(7) . 2_666
Mg2 Mg3 Mg2 60.04(7) . 2_666
Ti2 Mg3 Mg2 59.31(6) . 2_666
O4 Mg3 Mg1 133.20(15) . 2_666
O9 Mg3 Mg1 132.42(17) . 2_666
O2 Mg3 Mg1 39.25(11) . 2_666
O3 Mg3 Mg1 39.75(12) 2_666 2_666
O13 Mg3 Mg1 85.37(16) . 2_666
O1 Mg3 Mg1 94.46(12) . 2_666
Ti1 Mg3 Mg1 119.79(8) . 2_666
Mg2 Mg3 Mg1 60.49(7) . 2_666
Ti2 Mg3 Mg1 119.98(8) . 2_666
Mg2 Mg3 Mg1 60.67(7) 2_666 2_666
Ti2 O1 Ti1 97.74(15) . .
Ti2 O1 Mg3 92.77(15) . .
Ti1 O1 Mg3 92.47(15) . .
Ti2 O1 Mg1 91.87(15) . .
Ti1 O1 Mg1 92.37(14) . .
Mg3 O1 Mg1 172.79(19) . .
Ti2 O1 Mg2 173.77(19) . .
Ti1 O1 Mg2 88.48(14) . .
Mg3 O1 Mg2 87.13(14) . .
Mg1 O1 Mg2 87.67(14) . .
Ti2 O1 Mg2 88.80(14) . 2_666
Ti1 O1 Mg2 173.44(19) . 2_666
Mg3 O1 Mg2 87.56(14) . 2_666
Mg1 O1 Mg2 87.02(14) . 2_666
Mg2 O1 Mg2 84.97(13) . 2_666
Mg2 O2 Mg1 103.49(18) . 2_666
Mg2 O2 Mg3 101.76(17) . .
Mg1 O2 Mg3 101.32(17) 2_666 .
Mg2 O2 H2 116.0 . .
Mg1 O2 H2 116.1 2_666 .
Mg3 O2 H2 116.0 . .
Mg2 O3 Mg1 103.08(18) . .
Mg2 O3 Mg3 101.61(18) . 2_666
Mg1 O3 Mg3 100.50(18) . 2_666
Mg2 O3 H3 116.4 . .
Mg1 O3 H3 116.4 . .
Mg3 O3 H3 116.4 2_666 .
C41 O4 Ti1 125.0(9) . .
C43 O4 Ti1 129(2) . .
C41 O4 Mg3 120.5(8) . .
C43 O4 Mg3 126(2) . .
Ti1 O4 Mg3 104.44(19) . .
O4 C41 C42 107.3(9) . .
O4 C41 H41A 110.3 . .
C42 C41 H41A 110.3 . .
O4 C41 H41B 110.3 . .
C42 C41 H41B 110.3 . .
H41A C41 H41B 108.5 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O4 C43 C44 118(3) . .
O4 C43 H43A 107.7 . .
C44 C43 H43A 107.7 . .
O4 C43 H43B 107.7 . .
C44 C43 H43B 107.7 . .
H43A C43 H43B 107.1 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C51 O5 Ti1 122.9(5) . .
C53 O5 Ti1 125.3(9) . .
C51 O5 Mg2 119.9(5) . .
C53 O5 Mg2 118.2(8) . .
Ti1 O5 Mg2 102.46(18) . .
O5 C51 C52 110.2(13) . .
O5 C51 H51A 109.6 . .
C52 C51 H51A 109.6 . .
O5 C51 H51B 109.6 . .
C52 C51 H51B 109.6 . .
H51A C51 H51B 108.1 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O5 C53 C54 118(3) . .
O5 C53 H53A 107.8 . .
C54 C53 H53A 107.8 . .
O5 C53 H53B 107.8 . .
C54 C53 H53B 107.8 . .
H53A C53 H53B 107.2 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C63 O6 Ti2 126.4(9) . .
C61 O6 Ti2 122.3(6) . .
C63 O6 Mg1 116.5(9) . .
C61 O6 Mg1 122.9(6) . .
Ti2 O6 Mg1 104.60(19) . .
C62 C61 O6 117.1(11) . .
C62 C61 H61A 108.0 . .
O6 C61 H61A 108.0 . .
C62 C61 H61B 108.0 . .
O6 C61 H61B 108.0 . .
H61A C61 H61B 107.3 . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C64 C63 O6 121(2) . .
C64 C63 H63A 107.1 . .
O6 C63 H63A 107.1 . .
C64 C63 H63B 107.1 . .
O6 C63 H63B 107.1 . .
H63A C63 H63B 106.8 . .
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 . .
C73 O7 Ti2 117.8(9) . .
C71 O7 Ti2 123.6(5) . .
C73 O7 Mg2 120.9(9) . 2_666
C71 O7 Mg2 117.4(5) . 2_666
Ti2 O7 Mg2 103.41(19) . 2_666
O7 C71 C72 109.9(15) . .
O7 C71 H71A 109.7 . .
C72 C71 H71A 109.7 . .
O7 C71 H71B 109.7 . .
C72 C71 H71B 109.7 . .
H71A C71 H71B 108.2 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
O7 C73 C74 103(3) . .
O7 C73 H73A 111.2 . .
C74 C73 H73A 111.2 . .
O7 C73 H73B 111.2 . .
C74 C73 H73B 111.2 . .
H73A C73 H73B 109.1 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C83 O8 Ti1 117.8(8) . .
C81 O8 Ti1 127.0(5) . .
C83 O8 Mg1 121.4(7) . .
C81 O8 Mg1 120.5(6) . .
Ti1 O8 Mg1 105.04(19) . .
C82 C81 O8 109.2(13) . .
C82 C81 H81A 109.8 . .
O8 C81 H81A 109.8 . .
C82 C81 H81B 109.8 . .
O8 C81 H81B 109.8 . .
H81A C81 H81B 108.3 . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C84 C83 O8 109.9(18) . .
C84 C83 H83A 109.7 . .
O8 C83 H83A 109.7 . .
C84 C83 H83B 109.7 . .
O8 C83 H83B 109.7 . .
H83A C83 H83B 108.2 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C93 O9 Ti2 120.8(9) . .
C91 O9 Ti2 125.7(6) . .
C93 O9 Mg3 125.2(9) . .
C91 O9 Mg3 114.1(7) . .
Ti2 O9 Mg3 104.15(19) . .
C92 C91 O9 108.4(19) . .
C92 C91 H91A 110.0 . .
O9 C91 H91A 110.0 . .
C92 C91 H91B 110.0 . .
O9 C91 H91B 110.0 . .
H91A C91 H91B 108.4 . .
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 . .
C94 C93 O9 108(3) . .
C94 C93 H93A 110.1 . .
O9 C93 H93A 110.1 . .
C94 C93 H93B 110.1 . .
O9 C93 H93B 110.1 . .
H93A C93 H93B 108.4 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C103 O10 Ti2 128.1(9) . .
C101 O10 Ti2 118.5(7) . .
C103 O10 Ti1 113.8(11) . .
C101 O10 Ti1 125.0(5) . .
Ti2 O10 Ti1 105.06(19) . .
C102 C101 O10 121.1(14) . .
C102 C101 H10A 107.0 . .
O10 C101 H10A 107.0 . .
C102 C101 H10B 107.0 . .
O10 C101 H10B 107.0 . .
H10A C101 H10B 106.8 . .
C101 C102 H10C 109.5 . .
C101 C102 H10D 109.5 . .
H10C C102 H10D 109.5 . .
C101 C102 H10E 109.5 . .
H10C C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
C104 C103 O10 144(3) . .
C104 C103 H10F 100.9 . .
O10 C103 H10F 100.9 . .
C104 C103 H10G 100.9 . .
O10 C103 H10G 100.9 . .
H10F C103 H10G 104.4 . .
C103 C104 H10H 109.5 . .
C103 C104 H10I 109.5 . .
H10H C104 H10I 109.5 . .
C103 C104 H10J 109.5 . .
H10H C104 H10J 109.5 . .
H10I C104 H10J 109.5 . .
C113 O11 Ti1 152.7(11) . .
C111 O11 Ti1 158.5(11) . .
C112 C111 O11 113(4) . .
C112 C111 H11F 108.9 . .
O11 C111 H11F 108.9 . .
C112 C111 H11G 108.9 . .
O11 C111 H11G 108.9 . .
H11F C111 H11G 107.7 . .
C111 C112 H11H 109.5 . .
C111 C112 H11I 109.5 . .
H11H C112 H11I 109.5 . .
C111 C112 H11J 109.5 . .
H11H C112 H11J 109.5 . .
H11I C112 H11J 109.5 . .
O11 C113 C114 104(3) . .
O11 C113 H11A 111.0 . .
C114 C113 H11A 111.0 . .
O11 C113 H11B 111.0 . .
C114 C113 H11B 111.0 . .
H11A C113 H11B 109.0 . .
C113 C114 H11C 109.5 . .
C113 C114 H11D 109.5 . .
H11C C114 H11D 109.5 . .
C113 C114 H11E 109.5 . .
H11C C114 H11E 109.5 . .
H11D C114 H11E 109.5 . .
C121 O12 Ti2 160.3(7) . .
C123 O12 Ti2 147.0(11) . .
C122 C121 O12 113.3(15) . .
C122 C121 H12A 108.9 . .
O12 C121 H12A 108.9 . .
C122 C121 H12B 108.9 . .
O12 C121 H12B 108.9 . .
H12A C121 H12B 107.7 . .
C121 C122 H12C 109.5 . .
C121 C122 H12D 109.5 . .
H12C C122 H12D 109.5 . .
C121 C122 H12E 109.5 . .
H12C C122 H12E 109.5 . .
H12D C122 H12E 109.5 . .
C124 C123 O12 100(3) . .
C124 C123 H12F 111.8 . .
O12 C123 H12F 111.8 . .
C124 C123 H12G 111.8 . .
O12 C123 H12G 111.8 . .
H12F C123 H12G 109.5 . .
C123 C124 H12H 109.5 . .
C123 C124 H12I 109.5 . .
H12H C124 H12I 109.5 . .
C123 C124 H12J 109.5 . .
H12H C124 H12J 109.5 . .
H12I C124 H12J 109.5 . .
C131 O13 Mg3 141.8(11) . .
C133 O13 Mg3 137.0(13) . .
C131 O13 H13 110.3 . .
C133 O13 H13 107.9 . .
Mg3 O13 H13 107.0 . .
O13 C131 C132 111(3) . .
O13 C131 H13A 109.4 . .
C132 C131 H13A 109.4 . .
O13 C131 H13B 109.4 . .
C132 C131 H13B 109.4 . .
H13A C131 H13B 108.0 . .
C131 C132 H13C 109.5 . .
C131 C132 H13D 109.5 . .
H13C C132 H13D 109.5 . .
C131 C132 H13E 109.5 . .
H13C C132 H13E 109.5 . .
H13D C132 H13E 109.5 . .
O13 C133 C134 109(3) . .
O13 C133 H13F 109.9 . .
C134 C133 H13F 109.9 . .
O13 C133 H13G 109.9 . .
C134 C133 H13G 109.9 . .
H13F C133 H13G 108.3 . .
C133 C134 H13H 109.5 . .
C133 C134 H13I 109.5 . .
H13H C134 H13I 109.5 . .
C133 C134 H13J 109.5 . .
H13H C134 H13J 109.5 . .
H13I C134 H13J 109.5 . .
C141 O14 H14 109.5 . .
O14 C141 C142 107(2) . .
O14 C141 H14A 110.3 . .
C142 C141 H14A 110.3 . .
O14 C141 H14B 110.3 . .
C142 C141 H14B 110.3 . .
H14A C141 H14B 108.6 . .
C141 C142 H14C 109.4 . .
C141 C142 H14D 109.4 . .
H14C C142 H14D 109.5 . .
C141 C142 H14E 109.7 . .
H14C C142 H14E 109.5 . .
H14D C142 H14E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O11 1.787(4) .
Ti1 O4 1.958(4) .
Ti1 O8 1.963(4) .
Ti1 O5 1.964(4) .
Ti1 O10 2.016(5) .
Ti1 O1 2.124(4) .
Ti1 Mg2 3.117(3) .
Ti1 Mg3 3.148(2) .
Ti1 Mg1 3.180(3) .
Ti1 Ti2 3.1989(19) .
Ti2 O12 1.785(5) .
Ti2 O6 1.955(4) .
Ti2 O9 1.962(4) .
Ti2 O7 1.964(4) .
Ti2 O10 2.015(5) .
Ti2 O1 2.123(4) .
Ti2 Mg2 3.129(3) 2_666
Ti2 Mg3 3.155(2) .
Ti2 Mg1 3.167(3) .
Mg1 O8 2.044(5) .
Mg1 O2 2.045(4) 2_666
Mg1 O6 2.047(5) .
Mg1 O3 2.061(4) .
Mg1 O1 2.281(4) .
Mg1 Cl1 2.447(3) .
Mg1 Mg3 3.169(3) 2_666
Mg1 Mg2 3.184(3) 2_666
Mg1 Mg2 3.200(3) .
Mg2 O2 2.010(4) .
Mg2 O7 2.022(4) 2_666
Mg2 O3 2.026(4) .
Mg2 O5 2.034(4) .
Mg2 O1 2.339(4) .
Mg2 O1 2.343(4) 2_666
Mg2 Ti2 3.129(3) 2_666
Mg2 Mg3 3.152(3) .
Mg2 Mg2 3.162(4) 2_666
Mg2 Mg3 3.168(3) 2_666
Mg2 Mg1 3.184(3) 2_666
Mg3 O4 2.025(5) .
Mg3 O9 2.038(5) .
Mg3 O2 2.053(4) .
Mg3 O3 2.061(4) 2_666
Mg3 O13 2.073(5) .
Mg3 O1 2.234(4) .
Mg3 Mg2 3.168(3) 2_666
Mg3 Mg1 3.169(3) 2_666
O1 Mg2 2.343(4) 2_666
O2 Mg1 2.045(4) 2_666
O2 H2 0.8400 .
O3 Mg3 2.061(4) 2_666
O3 H3 0.8400 .
O4 C41 1.437(11) .
O4 C43 1.446(18) .
C41 C42 1.499(12) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.503(18) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
O5 C51 1.397(10) .
O5 C53 1.438(19) .
C51 C52 1.53(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.54(3) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
O6 C63 1.433(17) .
O6 C61 1.480(10) .
C61 C62 1.360(14) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.371(19) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
O7 C73 1.383(18) .
O7 C71 1.458(9) .
O7 Mg2 2.022(4) 2_666
C71 C72 1.59(3) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.59(4) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
O8 C83 1.439(16) .
O8 C81 1.522(13) .
C81 C82 1.423(18) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 C84 1.41(2) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
O9 C93 1.446(14) .
O9 C91 1.556(15) .
C91 C92 1.41(3) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C94 1.40(3) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
O10 C103 1.47(3) .
O10 C101 1.520(12) .
C101 C102 1.173(13) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 H10C 0.9800 .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C103 C104 1.172(18) .
C103 H10F 0.9900 .
C103 H10G 0.9900 .
C104 H10H 0.9800 .
C104 H10I 0.9800 .
C104 H10J 0.9800 .
O11 C113 1.451(13) .
O11 C111 1.464(16) .
C111 C112 1.463(19) .
C111 H11F 0.9900 .
C111 H11G 0.9900 .
C112 H11H 0.9800 .
C112 H11I 0.9800 .
C112 H11J 0.9800 .
C113 C114 1.475(19) .
C113 H11A 0.9900 .
C113 H11B 0.9900 .
C114 H11C 0.9800 .
C114 H11D 0.9800 .
C114 H11E 0.9800 .
O12 C121 1.435(11) .
O12 C123 1.60(3) .
C121 C122 1.41(2) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
C122 H12C 0.9800 .
C122 H12D 0.9800 .
C122 H12E 0.9800 .
C123 C124 1.41(3) .
C123 H12F 0.9900 .
C123 H12G 0.9900 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
C124 H12J 0.9800 .
O13 C131 1.45(2) .
O13 C133 1.45(3) .
O13 H13 0.8400 .
C131 C132 1.51(5) .
C131 H13A 0.9900 .
C131 H13B 0.9900 .
C132 H13C 0.9800 .
C132 H13D 0.9800 .
C132 H13E 0.9800 .
C133 C134 1.49(5) .
C133 H13F 0.9900 .
C133 H13G 0.9900 .
C134 H13H 0.9800 .
C134 H13I 0.9800 .
C134 H13J 0.9800 .
O14 C141 1.41(3) .
O14 H14 0.8400 .
C141 C142 1.65(2) .
C141 H14A 0.9900 .
C141 H14B 0.9900 .
C142 H14C 0.9800 .
C142 H14D 0.9800 .
C142 H14E 0.9800 .
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
C61 H61A O12 0.99 2.47 3.059(15) 117.6 .
C63 H63A Cl1 0.99 2.62 3.43(2) 139.7 .
C64 H64B O12 0.98 2.55 3.26(3) 129.5 .
C71 H71B O6 0.99 2.60 3.130(11) 113.4 .
C73 H73A O9 0.99 2.42 2.99(2) 115.8 .
C74 H74B O12 0.98 2.53 3.23(9) 128.6 .
C82 H82B Cl1 0.98 2.81 3.57(2) 135.5 .
C83 H83B O10 0.99 2.57 3.132(18) 115.7 .
C84 H84B O11 0.98 2.47 3.16(3) 127.3 .
C103 H10F O11 0.99 2.23 2.94(2) 128.3 .
O13 H13 Cl1 0.84 2.22 3.025(5) 159.1 2_666
