# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1941080'
loop_
_audit_author_name
_audit_author_address
'kai zhang'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-17 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         "'C72 H78 Cl2 O34 P2 Tb2 Ti6, 2(C3 H8 O)"
_chemical_formula_sum            'C78 H94 Cl2 O36 P2 Tb2 Ti6'
_chemical_formula_weight         2345.46
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6150(14)
_cell_length_b                   13.6873(13)
_cell_length_c                   14.1064(17)
_cell_angle_alpha                74.228(3)
_cell_angle_beta                 84.884(4)
_cell_angle_gamma                62.691(3)
_cell_volume                     2245.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6599
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.2099
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.292
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7583
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23395
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.916
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9433
_reflns_number_total             10222
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.090
_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)+(0.0350P)²+0.0332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H17 of O17
 At 1.5 times of:
  All C(H,H,H) groups, H18 of O18
2.a Riding coordinates:
 O17(H17)
2.b Ternary CH refined with riding coordinates:
 C14(H14), C17(H17A), C34(H34), C37(H37)
2.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C5(H5), C24(H24), C21(H21), C28(H28), C4(H4), C12(H12), C2(H2),
 C8(H8), C30(H30), C29(H29), C3(H3), C22(H22), C23(H23), C9(H9), C10(H10),
 C11(H11)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C39(H39A,
 H39B,H39C)
2.e Idealised tetrahedral OH refined as rotating group:
 O18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Tb1 Tb 0.70287(2) 0.17986(2) 0.18227(2) 0.01582(4) Uani 1 1 d . . . . .
Ti2 Ti 0.66870(4) 0.04135(4) 0.48632(3) 0.01235(9) Uani 1 1 d . . . . .
Ti3 Ti 0.52287(4) -0.04787(4) 0.69106(3) 0.01269(9) Uani 1 1 d . . . . .
Ti1 Ti 0.45413(4) 0.24819(4) 0.38694(3) 0.01362(10) Uani 1 1 d . . . . .
P005 P 0.31038(5) 0.17370(5) 0.57787(5) 0.01303(13) Uani 1 1 d . . . . .
Cl1 Cl 0.85117(6) -0.01698(6) 0.16007(6) 0.02702(15) Uani 1 1 d . . . . .
O10 O 0.55409(14) 0.09605(14) 0.38397(13) 0.0131(3) Uani 1 1 d . . . . .
O8 O 0.57576(14) 0.21145(15) 0.47733(13) 0.0155(4) Uani 1 1 d . . . . .
O9 O 0.37451(14) 0.21804(15) 0.29648(13) 0.0162(4) Uani 1 1 d . . . . .
O13 O 0.37116(15) 0.40605(15) 0.36298(13) 0.0173(4) Uani 1 1 d . . . . .
O7 O 0.59857(14) -0.00222(15) 0.59206(13) 0.0159(4) Uani 1 1 d . . . . .
O5 O 0.26203(14) 0.10549(15) 0.54647(14) 0.0163(4) Uani 1 1 d . . . . .
O15 O 0.74974(14) 0.09928(15) 0.36152(13) 0.0156(4) Uani 1 1 d . . . . .
O4 O 0.39048(14) 0.10175(15) 0.66724(13) 0.0157(4) Uani 1 1 d . . . . .
O6 O 0.36585(14) 0.22190(15) 0.49177(14) 0.0169(4) Uani 1 1 d . . . . .
O12 O 0.53988(14) 0.29583(15) 0.26782(14) 0.0179(4) Uani 1 1 d . . . . .
O2 O 0.43424(14) -0.10550(15) 0.80790(13) 0.0156(4) Uani 1 1 d . . . . .
O16 O 0.78481(14) 0.03101(15) 0.55484(13) 0.0162(4) Uani 1 1 d . . . . .
O3 O 0.59039(15) -0.04152(16) 0.79545(14) 0.0191(4) Uani 1 1 d . . . . .
O14 O 0.81414(17) 0.21496(18) 0.27662(15) 0.0266(5) Uani 1 1 d . . . . .
O11 O 0.58857(16) 0.38847(16) 0.13731(15) 0.0254(4) Uani 1 1 d . . . . .
O17 O 0.80669(16) 0.24939(18) 0.06516(15) 0.0264(5) Uani 1 1 d . . . . .
H17 H 0.760162 0.293575 0.017503 0.032 Uiso 1 1 d R . . . .
O1 O 0.40634(17) -0.19904(18) 0.95112(14) 0.0265(5) Uani 1 1 d . . . . .
C33 C 0.8079(2) 0.1530(2) 0.3578(2) 0.0176(5) Uani 1 1 d . . . . .
C25 C 0.4321(2) 0.5003(2) 0.2185(2) 0.0186(5) Uani 1 1 d . . . . .
C13 C 0.1987(2) 0.2964(2) 0.6062(2) 0.0171(5) Uani 1 1 d . . . . .
C7 C 0.4574(2) -0.1469(2) 0.90143(19) 0.0178(5) Uani 1 1 d . . . . .
C20 C 0.3615(2) 0.5019(2) 0.2975(2) 0.0176(5) Uani 1 1 d . . . . .
C26 C 0.5242(2) 0.3915(2) 0.2060(2) 0.0184(5) Uani 1 1 d . . . . .
C32 C 0.8647(2) 0.1421(2) 0.4470(2) 0.0177(5) Uani 1 1 d . . . . .
O18 O 0.7428(2) 0.4686(2) 0.0647(2) 0.0565(8) Uani 1 1 d . . . . .
H18 H 0.786825 0.401137 0.072410 0.085 Uiso 1 1 calc GR . . . .
C1 C 0.6039(2) -0.0822(2) 0.89360(19) 0.0173(5) Uani 1 1 d . . . . .
C27 C 0.8527(2) 0.0793(2) 0.5404(2) 0.0160(5) Uani 1 1 d . . . . .
C6 C 0.5415(2) -0.1343(2) 0.9492(2) 0.0193(6) Uani 1 1 d . . . . .
C14 C 0.5904(2) 0.2751(2) 0.5377(2) 0.0227(6) Uani 1 1 d . . . . .
H14 H 0.658822 0.224664 0.578183 0.027 Uiso 1 1 calc R . . . .
C31 C 0.9351(2) 0.1934(2) 0.4376(2) 0.0227(6) Uani 1 1 d . . . . .
H31 H 0.943141 0.235140 0.375941 0.027 Uiso 1 1 calc R . . . .
C15 C 0.6056(2) 0.3739(3) 0.4702(2) 0.0291(7) Uani 1 1 d . . . . .
H15A H 0.664225 0.345869 0.426672 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.623901 0.411433 0.509036 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.538174 0.426871 0.432167 0.044 Uiso 1 1 calc GR . . . .
C5 C 0.5589(2) -0.1741(3) 1.0514(2) 0.0254(6) Uani 1 1 d . . . . .
H5 H 0.516965 -0.207577 1.088301 0.030 Uiso 1 1 calc R . . . .
C24 C 0.4168(2) 0.6027(2) 0.1512(2) 0.0253(6) Uani 1 1 d . . . . .
H24 H 0.462281 0.601781 0.097817 0.030 Uiso 1 1 calc R . . . .
C17 C 0.2593(2) 0.2945(2) 0.2658(2) 0.0245(6) Uani 1 1 d . . . . .
H17A H 0.230538 0.348032 0.307171 0.029 Uiso 1 1 calc R . . . .
C21 C 0.2780(2) 0.6064(2) 0.3089(2) 0.0235(6) Uani 1 1 d . . . . .
H21 H 0.230976 0.608356 0.361194 0.028 Uiso 1 1 calc R . . . .
C28 C 0.9113(2) 0.0692(2) 0.6220(2) 0.0216(6) Uani 1 1 d . . . . .
H28 H 0.903825 0.027876 0.684145 0.026 Uiso 1 1 calc R . . . .
C4 C 0.6372(3) -0.1645(3) 1.0988(2) 0.0301(7) Uani 1 1 d . . . . .
H4 H 0.647630 -0.190792 1.167000 0.036 Uiso 1 1 calc R . . . .
C12 C 0.1840(3) 0.4041(3) 0.5535(2) 0.0303(7) Uani 1 1 d . . . . .
H12 H 0.233402 0.411416 0.505426 0.036 Uiso 1 1 calc R . . . .
C2 C 0.6839(2) -0.0741(3) 0.9419(2) 0.0255(6) Uani 1 1 d . . . . .
H2 H 0.726445 -0.040827 0.905786 0.031 Uiso 1 1 calc R . . . .
C8 C 0.1248(2) 0.2859(3) 0.6777(2) 0.0292(7) Uani 1 1 d . . . . .
H8 H 0.134486 0.214099 0.713788 0.035 Uiso 1 1 calc R . . . .
C30 C 0.9924(2) 0.1823(2) 0.5190(2) 0.0249(6) Uani 1 1 d . . . . .
H30 H 1.038947 0.216490 0.512086 0.030 Uiso 1 1 calc R . . . .
C29 C 0.9807(2) 0.1206(2) 0.6107(2) 0.0259(6) Uani 1 1 d . . . . .
H29 H 1.019413 0.113363 0.665352 0.031 Uiso 1 1 calc R . . . .
C34 C 0.9082(3) 0.1955(3) 0.0166(3) 0.0373(8) Uani 1 1 d . . . . .
H34 H 0.903849 0.137713 -0.008910 0.045 Uiso 1 1 calc R . . . .
C3 C 0.7003(3) -0.1154(3) 1.0435(2) 0.0317(7) Uani 1 1 d . . . . .
H3 H 0.754212 -0.110004 1.074891 0.038 Uiso 1 1 calc R . . . .
C16 C 0.4965(3) 0.3108(3) 0.6066(2) 0.0321(7) Uani 1 1 d . . . . .
H16A H 0.428510 0.361761 0.568696 0.048 Uiso 1 1 calc GR . . . .
H16B H 0.510332 0.348649 0.648098 0.048 Uiso 1 1 calc GR . . . .
H16C H 0.490910 0.244687 0.646616 0.048 Uiso 1 1 calc GR . . . .
C19 C 0.1900(2) 0.2308(3) 0.2819(3) 0.0359(8) Uani 1 1 d . . . . .
H19A H 0.216727 0.176941 0.242728 0.054 Uiso 1 1 calc GR . . . .
H19B H 0.114170 0.284063 0.262884 0.054 Uiso 1 1 calc GR . . . .
H19C H 0.195297 0.191323 0.350307 0.054 Uiso 1 1 calc GR . . . .
C22 C 0.2658(3) 0.7066(2) 0.2419(2) 0.0308(7) Uani 1 1 d . . . . .
H22 H 0.210511 0.775887 0.249780 0.037 Uiso 1 1 calc R . . . .
C23 C 0.3348(3) 0.7052(2) 0.1633(2) 0.0304(7) Uani 1 1 d . . . . .
H23 H 0.325885 0.773159 0.118880 0.036 Uiso 1 1 calc R . . . .
C9 C 0.0364(3) 0.3827(3) 0.6953(3) 0.0436(9) Uani 1 1 d . . . . .
H9 H -0.013563 0.375672 0.742779 0.052 Uiso 1 1 calc R . . . .
C10 C 0.0228(3) 0.4895(3) 0.6422(3) 0.0470(10) Uani 1 1 d . . . . .
H10 H -0.036628 0.554192 0.653951 0.056 Uiso 1 1 calc R . . . .
C18 C 0.2523(3) 0.3629(3) 0.1606(3) 0.0407(9) Uani 1 1 d . . . . .
H18A H 0.296503 0.402084 0.154967 0.061 Uiso 1 1 calc GR . . . .
H18B H 0.176678 0.417373 0.142041 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.279101 0.312768 0.117973 0.061 Uiso 1 1 calc GR . . . .
C11 C 0.0971(3) 0.5005(3) 0.5716(3) 0.0424(9) Uani 1 1 d . . . . .
H11 H 0.088435 0.572402 0.536680 0.051 Uiso 1 1 calc R . . . .
C38 C 0.7288(4) 0.5220(4) 0.2184(3) 0.0593(11) Uani 1 1 d . . . . .
H38A H 0.649898 0.554694 0.209483 0.089 Uiso 1 1 calc GR . . . .
H38B H 0.746839 0.567951 0.247308 0.089 Uiso 1 1 calc GR . . . .
H38C H 0.756197 0.446338 0.261247 0.089 Uiso 1 1 calc GR . . . .
C36 C 0.9225(3) 0.2814(4) -0.0692(3) 0.0499(10) Uani 1 1 d . . . . .
H36A H 0.857492 0.320988 -0.112157 0.075 Uiso 1 1 calc GR . . . .
H36B H 0.985602 0.242786 -0.104828 0.075 Uiso 1 1 calc GR . . . .
H36C H 0.933447 0.334973 -0.045028 0.075 Uiso 1 1 calc GR . . . .
C35 C 1.0056(3) 0.1374(4) 0.0885(4) 0.0648(13) Uani 1 1 d . . . . .
H35A H 1.012605 0.193124 0.112749 0.097 Uiso 1 1 calc GR . . . .
H35B H 1.071722 0.098329 0.056198 0.097 Uiso 1 1 calc GR . . . .
H35C H 0.994842 0.083522 0.142684 0.097 Uiso 1 1 calc GR . . . .
C37 C 0.7806(5) 0.5173(5) 0.1210(4) 0.0846(18) Uani 1 1 d . . . . .
H37 H 0.749127 0.597573 0.083981 0.102 Uiso 1 1 calc R . . . .
C39 C 0.8968(4) 0.4801(7) 0.1146(5) 0.135(3) Uani 1 1 d . . . . .
H39A H 0.935550 0.401505 0.150305 0.203 Uiso 1 1 calc GR . . . .
H39B H 0.917097 0.525247 0.142568 0.203 Uiso 1 1 calc GR . . . .
H39C H 0.915988 0.488614 0.046750 0.203 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Tb1 Cl1 2.6054(7) . ?
Tb1 O15 2.4785(18) . ?
Tb1 O12 2.4963(17) . ?
Tb1 O2 2.4820(17) 2_656 ?
Tb1 O14 2.382(2) . ?
Tb1 O11 2.4680(19) . ?
Tb1 O17 2.366(2) . ?
Tb1 O1 2.386(2) 2_656 ?
Tb1 C33 2.823(3) . ?
Tb1 C7 2.830(3) 2_656 ?
Tb1 C26 2.888(3) . ?
Ti2 Ti1 3.0820(7) . ?
Ti2 O10 1.9549(18) . ?
Ti2 O8 2.0500(18) . ?
Ti2 O7 1.8102(18) . ?
Ti2 O5 1.9573(18) 2_656 ?
Ti2 O15 2.1548(18) . ?
Ti2 O16 1.8564(18) . ?
Ti3 Ti1 3.1011(7) 2_656 ?
Ti3 O10 1.9658(18) 2_656 ?
Ti3 O9 2.0599(18) 2_656 ?
Ti3 O7 1.8064(18) . ?
Ti3 O4 1.9755(18) . ?
Ti3 O2 2.1463(18) . ?
Ti3 O3 1.8454(19) . ?
Ti1 O10 1.9045(17) . ?
Ti1 O8 1.9710(18) . ?
Ti1 O9 1.9792(18) . ?
Ti1 O13 1.8682(18) . ?
Ti1 O6 1.8846(18) . ?
Ti1 O12 2.0892(18) . ?
P005 O5 1.5303(18) . ?
P005 O4 1.5276(18) . ?
P005 O6 1.5293(19) . ?
P005 C13 1.790(3) . ?
O8 C14 1.456(3) . ?
O9 C17 1.453(3) . ?
O13 C20 1.340(3) . ?
O15 C33 1.295(3) . ?
O12 C26 1.295(3) . ?
O2 C7 1.290(3) . ?
O16 C27 1.337(3) . ?
O3 C1 1.339(3) . ?
O14 C33 1.249(3) . ?
O11 C26 1.243(3) . ?
O17 H17 0.8500 . ?
O17 C34 1.447(4) . ?
O1 C7 1.257(3) . ?
C33 C32 1.472(4) . ?
C25 C20 1.403(4) . ?
C25 C26 1.486(4) . ?
C25 C24 1.399(4) . ?
C13 C12 1.388(4) . ?
C13 C8 1.386(4) . ?
C7 C6 1.476(4) . ?
C20 C21 1.401(4) . ?
C32 C27 1.405(4) . ?
C32 C31 1.404(4) . ?
O18 H18 0.8200 . ?
O18 C37 1.419(5) . ?
C1 C6 1.407(4) . ?
C1 C2 1.395(4) . ?
C27 C28 1.399(4) . ?
C6 C5 1.396(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.516(4) . ?
C14 C16 1.510(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.383(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.379(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.379(4) . ?
C17 H17A 0.9800 . ?
C17 C19 1.520(4) . ?
C17 C18 1.508(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.380(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.380(4) . ?
C29 H29 0.9300 . ?
C34 H34 0.9800 . ?
C34 C36 1.509(5) . ?
C34 C35 1.502(5) . ?
C3 H3 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C11 H11 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C37 1.492(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37 0.9800 . ?
C37 C39 1.425(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
Cl1 Tb1 C33 92.97(5) . . ?
Cl1 Tb1 C7 88.37(5) . 2_656 ?
Cl1 Tb1 C26 175.03(6) . . ?
O15 Tb1 Cl1 87.01(4) . . ?
O15 Tb1 O12 73.38(6) . . ?
O15 Tb1 O2 92.10(6) . 2_656 ?
O15 Tb1 C33 27.30(7) . . ?
O15 Tb1 C7 119.22(7) . 2_656 ?
O15 Tb1 C26 93.69(7) . . ?
O12 Tb1 Cl1 150.51(5) . . ?
O12 Tb1 C33 79.72(7) . . ?
O12 Tb1 C7 82.58(7) . 2_656 ?
O12 Tb1 C26 26.59(7) . . ?
O2 Tb1 Cl1 86.84(4) 2_656 . ?
O2 Tb1 O12 72.45(6) 2_656 . ?
O2 Tb1 C33 119.02(7) 2_656 . ?
O2 Tb1 C7 27.12(7) 2_656 2_656 ?
O2 Tb1 C26 88.21(7) 2_656 . ?
O14 Tb1 Cl1 98.32(6) . . ?
O14 Tb1 O15 53.34(6) . . ?
O14 Tb1 O12 87.57(7) . . ?
O14 Tb1 O2 144.36(6) . 2_656 ?
O14 Tb1 O11 85.20(7) . . ?
O14 Tb1 O1 160.52(7) . 2_656 ?
O14 Tb1 C33 26.04(7) . . ?
O14 Tb1 C7 169.32(7) . 2_656 ?
O14 Tb1 C26 86.01(8) . . ?
O11 Tb1 Cl1 156.96(5) . . ?
O11 Tb1 O15 112.66(6) . . ?
O11 Tb1 O12 51.91(6) . . ?
O11 Tb1 O2 103.58(6) . 2_656 ?
O11 Tb1 C33 99.50(7) . . ?
O11 Tb1 C7 91.89(7) . 2_656 ?
O11 Tb1 C26 25.32(7) . . ?
O17 Tb1 Cl1 83.16(5) . . ?
O17 Tb1 O15 125.29(6) . . ?
O17 Tb1 O12 126.12(7) . . ?
O17 Tb1 O2 140.44(7) . 2_656 ?
O17 Tb1 O14 75.12(7) . . ?
O17 Tb1 O11 75.71(7) . . ?
O17 Tb1 O1 88.43(7) . 2_656 ?
O17 Tb1 C33 99.70(7) . . ?
O17 Tb1 C7 114.14(7) . 2_656 ?
O17 Tb1 C26 100.38(7) . . ?
O1 Tb1 Cl1 89.83(6) 2_656 . ?
O1 Tb1 O15 145.35(6) 2_656 . ?
O1 Tb1 O12 94.02(7) 2_656 . ?
O1 Tb1 O2 53.27(6) 2_656 2_656 ?
O1 Tb1 O11 80.61(7) 2_656 . ?
O1 Tb1 C33 171.66(7) 2_656 . ?
O1 Tb1 C7 26.15(7) 2_656 2_656 ?
O1 Tb1 C26 86.81(7) 2_656 . ?
C33 Tb1 C7 146.03(8) . 2_656 ?
C33 Tb1 C26 89.87(7) . . ?
C7 Tb1 C26 87.00(7) 2_656 . ?
O10 Ti2 Ti1 36.45(5) . . ?
O10 Ti2 O8 74.95(7) . . ?
O10 Ti2 O5 88.63(7) . 2_656 ?
O10 Ti2 O15 81.00(7) . . ?
O8 Ti2 Ti1 39.03(5) . . ?
O8 Ti2 O15 84.33(7) . . ?
O7 Ti2 Ti1 93.34(6) . . ?
O7 Ti2 O10 99.08(8) . . ?
O7 Ti2 O8 93.65(8) . . ?
O7 Ti2 O5 95.58(8) . 2_656 ?
O7 Ti2 O15 177.89(8) . . ?
O7 Ti2 O16 97.52(8) . . ?
O5 Ti2 Ti1 125.06(6) 2_656 . ?
O5 Ti2 O8 162.26(8) 2_656 . ?
O5 Ti2 O15 86.53(7) 2_656 . ?
O15 Ti2 Ti1 85.48(5) . . ?
O16 Ti2 Ti1 131.39(6) . . ?
O16 Ti2 O10 159.96(8) . . ?
O16 Ti2 O8 92.89(8) . . ?
O16 Ti2 O5 100.86(8) . 2_656 ?
O16 Ti2 O15 82.00(8) . . ?
O10 Ti3 Ti1 36.08(5) 2_656 2_656 ?
O10 Ti3 O9 74.63(7) 2_656 2_656 ?
O10 Ti3 O4 88.12(7) 2_656 . ?
O10 Ti3 O2 80.79(7) 2_656 . ?
O9 Ti3 Ti1 38.90(5) 2_656 2_656 ?
O9 Ti3 O2 85.72(7) 2_656 . ?
O7 Ti3 Ti1 93.55(6) . 2_656 ?
O7 Ti3 O10 98.46(8) . 2_656 ?
O7 Ti3 O9 93.17(8) . 2_656 ?
O7 Ti3 O4 94.79(8) . . ?
O7 Ti3 O2 178.79(8) . . ?
O7 Ti3 O3 98.84(8) . . ?
O4 Ti3 Ti1 124.20(6) . 2_656 ?
O4 Ti3 O9 161.91(7) . 2_656 ?
O4 Ti3 O2 86.14(7) . . ?
O2 Ti3 Ti1 85.28(5) . 2_656 ?
O3 Ti3 Ti1 132.78(6) . 2_656 ?
O3 Ti3 O10 160.16(8) . 2_656 ?
O3 Ti3 O9 94.77(8) . 2_656 ?
O3 Ti3 O4 100.02(8) . . ?
O3 Ti3 O2 81.75(8) . . ?
Ti2 Ti1 Ti3 74.166(16) . 2_656 ?
O10 Ti1 Ti2 37.57(5) . . ?
O10 Ti1 Ti3 37.43(5) . 2_656 ?
O10 Ti1 O8 77.94(7) . . ?
O10 Ti1 O9 77.88(7) . . ?
O10 Ti1 O12 85.26(7) . . ?
O8 Ti1 Ti2 40.92(5) . . ?
O8 Ti1 Ti3 115.04(5) . 2_656 ?
O8 Ti1 O9 155.81(8) . . ?
O8 Ti1 O12 89.59(8) . . ?
O9 Ti1 Ti2 114.98(5) . . ?
O9 Ti1 Ti3 40.81(5) . 2_656 ?
O9 Ti1 O12 89.22(8) . . ?
O13 Ti1 Ti2 144.26(6) . . ?
O13 Ti1 Ti3 140.46(6) . 2_656 ?
O13 Ti1 O10 166.82(8) . . ?
O13 Ti1 O8 103.65(8) . . ?
O13 Ti1 O9 100.08(8) . . ?
O13 Ti1 O6 92.21(8) . . ?
O13 Ti1 O12 81.69(7) . . ?
O6 Ti1 Ti2 93.76(6) . . ?
O6 Ti1 Ti3 93.84(6) . 2_656 ?
O6 Ti1 O10 100.82(8) . . ?
O6 Ti1 O8 92.55(8) . . ?
O6 Ti1 O9 91.17(8) . . ?
O6 Ti1 O12 173.85(7) . . ?
O12 Ti1 Ti2 91.64(5) . . ?
O12 Ti1 Ti3 90.46(5) . 2_656 ?
O5 P005 C13 108.45(11) . . ?
O4 P005 O5 111.19(10) . . ?
O4 P005 O6 111.35(10) . . ?
O4 P005 C13 110.22(11) . . ?
O6 P005 O5 110.71(11) . . ?
O6 P005 C13 104.69(12) . . ?
Ti2 O10 Ti3 143.95(10) . 2_656 ?
Ti1 O10 Ti2 105.98(8) . . ?
Ti1 O10 Ti3 106.49(8) . 2_656 ?
Ti1 O8 Ti2 100.06(8) . . ?
C14 O8 Ti2 126.78(15) . . ?
C14 O8 Ti1 132.24(15) . . ?
Ti1 O9 Ti3 100.29(8) . 2_656 ?
C17 O9 Ti3 134.89(16) . 2_656 ?
C17 O9 Ti1 121.53(16) . . ?
C20 O13 Ti1 140.03(17) . . ?
Ti3 O7 Ti2 175.48(11) . . ?
P005 O5 Ti2 132.22(11) . 2_656 ?
Ti2 O15 Tb1 134.25(8) . . ?
C33 O15 Tb1 91.33(15) . . ?
C33 O15 Ti2 127.96(16) . . ?
P005 O4 Ti3 131.78(11) . . ?
P005 O6 Ti1 167.71(12) . . ?
Ti1 O12 Tb1 131.42(8) . . ?
C26 O12 Tb1 93.81(15) . . ?
C26 O12 Ti1 134.49(17) . . ?
Ti3 O2 Tb1 134.71(8) . 2_656 ?
C7 O2 Tb1 91.62(15) . 2_656 ?
C7 O2 Ti3 130.80(17) . . ?
C27 O16 Ti2 137.27(17) . . ?
C1 O3 Ti3 139.55(17) . . ?
C33 O14 Tb1 97.12(16) . . ?
C26 O11 Tb1 96.58(16) . . ?
Tb1 O17 H17 103.5 . . ?
C34 O17 Tb1 133.90(19) . . ?
C34 O17 H17 103.4 . . ?
C7 O1 Tb1 97.05(16) . 2_656 ?
O15 C33 Tb1 61.37(13) . . ?
O15 C33 C32 121.0(2) . . ?
O14 C33 Tb1 56.84(14) . . ?
O14 C33 O15 118.2(2) . . ?
O14 C33 C32 120.8(2) . . ?
C32 C33 Tb1 177.6(2) . . ?
C20 C25 C26 121.1(2) . . ?
C24 C25 C20 119.5(2) . . ?
C24 C25 C26 119.3(2) . . ?
C12 C13 P005 119.3(2) . . ?
C12 C13 C8 119.4(3) . . ?
C8 C13 P005 121.3(2) . . ?
O2 C7 Tb1 61.26(13) . 2_656 ?
O2 C7 C6 121.3(2) . . ?
O1 C7 Tb1 56.80(14) . 2_656 ?
O1 C7 O2 118.1(2) . . ?
O1 C7 C6 120.6(2) . . ?
C6 C7 Tb1 177.3(2) . 2_656 ?
O13 C20 C25 122.0(2) . . ?
O13 C20 C21 118.5(2) . . ?
C21 C20 C25 119.5(2) . . ?
O12 C26 Tb1 59.60(13) . . ?
O12 C26 C25 120.2(2) . . ?
O11 C26 Tb1 58.10(14) . . ?
O11 C26 O12 117.7(2) . . ?
O11 C26 C25 122.1(2) . . ?
C25 C26 Tb1 179.8(2) . . ?
C27 C32 C33 121.8(2) . . ?
C27 C32 C31 119.4(3) . . ?
C31 C32 C33 118.8(3) . . ?
C37 O18 H18 109.5 . . ?
O3 C1 C6 122.2(2) . . ?
O3 C1 C2 118.7(3) . . ?
C2 C1 C6 119.1(3) . . ?
O16 C27 C32 122.3(2) . . ?
O16 C27 C28 118.4(2) . . ?
C28 C27 C32 119.2(3) . . ?
C1 C6 C7 121.2(2) . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 C1 119.4(3) . . ?
O8 C14 H14 107.8 . . ?
O8 C14 C15 108.5(2) . . ?
O8 C14 C16 111.2(2) . . ?
C15 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C16 C14 C15 113.7(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
O9 C17 H17A 107.4 . . ?
O9 C17 C19 111.7(2) . . ?
O9 C17 C18 109.5(2) . . ?
C19 C17 H17A 107.4 . . ?
C18 C17 H17A 107.4 . . ?
C18 C17 C19 113.1(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C13 C8 H8 120.0 . . ?
C13 C8 C9 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
O17 C34 H34 108.3 . . ?
O17 C34 C36 110.8(3) . . ?
O17 C34 C35 110.5(3) . . ?
C36 C34 H34 108.3 . . ?
C36 C34 C35 110.7(3) . . ?
C35 C34 H34 108.3 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O18 C37 C38 113.6(4) . . ?
O18 C37 H37 103.1 . . ?
O18 C37 C39 111.8(4) . . ?
C38 C37 H37 103.1 . . ?
C39 C37 C38 119.7(5) . . ?
C39 C37 H37 103.1 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1941081'
loop_
_audit_author_name
_audit_author_address
'kai zhang'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-10-21 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 Mn O17 P Ti3'
_chemical_formula_sum            'C33 H33 Mn O17 P Ti3'
_chemical_formula_weight         931.20
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.454(5)
_cell_length_b                   22.161(8)
_cell_length_c                   14.561(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.660(10)
_cell_angle_gamma                90
_cell_volume                     3888(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.4099
_cell_measurement_theta_min      1.9249
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0404
_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       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.713
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6052
_reflns_number_total             6832
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6832
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.281
_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)+(0.0594P)²+4.6432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1679
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1-C2
 1.43 with sigma of 0.01
 C2-C1
 1.54 with sigma of 0.01
 O1-C2A
 1.43 with sigma of 0.01
 C2A-C1A
 1.54 with sigma of 0.01
 O1-H1B
 0.85 with sigma of 0.01
 O1-H1A
 0.85 with sigma of 0.01
 C2-H1B
 1.89259 with sigma of 0.02
 Mn04-H1B
 2.672943 with sigma of 0.02
 C2A-H1A
 1.899119 with sigma of 0.02
 Mn04-H1A
 2.84696 with sigma of 0.02
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C1(0.5) H1C(0.5)
 H1D(0.5) H1E(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C2A(0.5) H2AA(0.5)
 H2AB(0.5)
 Fixed Uiso: H1A(0.114) H1B(0.114) H31(0.083) H28(0.071) H13(0.08) H3(0.092)
 H6(0.083) H18A(0.085) H18B(0.085) H11(0.107) H10(0.092) H20A(0.093)
 H20B(0.093) H12(0.102) H29(0.091) H4(0.112) H26(0.105) H30(0.094) H5(0.11)
 H17A(0.162) H17B(0.162) H17C(0.162) H24(0.116) H25(0.134) H22(0.128)
 H23(0.147) H19A(0.219) H19B(0.219) H19C(0.219) H2A(0.109) H2B(0.109)
 H1C(0.197) H1D(0.197) H1E(0.197) H1AA(0.268) H1AB(0.268) H1AC(0.268)
 H2AA(0.192) H2AB(0.192)
 Fixed X: H31(0.404009) H28(0.35227) H13(0.20722) H3(0.810921) H6(0.977579)
 H18A(0.627701) H18B(0.49966) H11(0.141721) H10(0.240829) H20A(0.851361)
 H20B(0.79916) H12(0.13429) H29(0.33592) H4(0.988609) H26(0.76987)
 H30(0.363341) H5(1.06958) H17A(0.59572) H17B(0.51344) H17C(0.6405)
 H24(1.09578) H25(0.934488) H22(0.93088) H23(1.09618) H19A(0.923381)
 H19B(0.87369) H19C(0.806419) H2A(0.18499) H2B(0.163362) H1C(0.079609)
 H1D(0.174089) H1E(0.195241) H1AA(0.146529) H1AB(0.057961) H1AC(0.1367)
 H2AA(0.18285) H2AB(0.233)
 Fixed Y: H31(0.344049) H28(0.25331) H13(0.25197) H3(0.37056) H6(0.354409)
 H18A(0.30346) H18B(0.29058) H11(0.209669) H10(0.292469) H20A(0.51591)
 H20B(0.580689) H12(0.18744) H29(0.19799) H4(0.33318) H26(0.37736)
 H30(0.243489) H5(0.32447) H17A(0.23107) H17B(0.274549) H17C(0.289669)
 H24(0.3542) H25(0.33594) H22(0.446149) H23(0.406809) H19A(0.582089)
 H19B(0.523561) H19C(0.58408) H2A(0.486779) H2B(0.54721) H1C(0.46523)
 H1D(0.49312) H1E(0.433069) H1AA(0.5162) H1AB(0.487589) H1AC(0.445869)
 H2AA(0.503381) H2AB(0.442529)
 Fixed Z: H31(-0.010971) H28(0.25915) H13(0.512589) H3(1.04588) H6(0.79795)
 H18A(0.5914) H18B(0.56901) H11(0.75995) H10(0.831181) H20A(0.693371)
 H20B(0.67692) H12(0.6048) H29(0.12243) H4(1.07111) H26(0.321221) H30(-0.01189)
 H5(0.94774) H17A(0.69694) H17B(0.7299) H17C(0.75424) H24(0.414539)
 H25(0.30547) H22(0.568641) H23(0.54937) H19A(0.815861) H19B(0.84942)
 H19C(0.837609) H2A(0.775419) H2B(0.825141) H1C(0.887609) H1D(0.96871)
 H1E(0.919129) H1AA(0.74511) H1AB(0.79169) H1AC(0.751161) H2AA(0.92495)
 H2AB(0.89958)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ti01 Ti 0.40109(7) 0.41917(4) 0.57607(6) 0.0378(2) Uani 1 1 d . . . . .
Ti02 Ti 0.45122(7) 0.43603(4) 0.34535(6) 0.0390(2) Uani 1 1 d . . . . .
Ti03 Ti 0.65129(7) 0.43449(4) 0.67663(6) 0.0412(2) Uani 1 1 d . . . . .
Mn04 Mn 0.46769(8) 0.46355(4) 0.87526(7) 0.0656(3) Uani 1 1 d D . . . .
P005 P 0.70618(10) 0.44792(6) 0.46255(9) 0.0413(3) Uani 1 1 d . . . . .
O9 O 0.6958(3) 0.51913(15) 0.7055(2) 0.0449(8) Uani 1 1 d . . . . .
O10 O 0.5145(2) 0.47797(14) 0.6338(2) 0.0368(7) Uani 1 1 d . . . . .
O8 O 0.5422(3) 0.37007(15) 0.6311(2) 0.0438(8) Uani 1 1 d . . . . .
O3 O 0.3751(3) 0.41971(16) 0.7127(2) 0.0490(9) Uani 1 1 d . . . . .
O11 O 0.4206(3) 0.41923(15) 0.4565(2) 0.0428(8) Uani 1 1 d . . . . .
O14 O 0.6109(3) 0.41907(15) 0.3890(2) 0.0454(8) Uani 1 1 d . . . . .
O4 O 0.3122(3) 0.35025(16) 0.5615(2) 0.0481(9) Uani 1 1 d . . . . .
O17 O 0.4029(3) 0.36226(15) 0.2900(2) 0.0477(8) Uani 1 1 d . . . . .
O13 O 0.7106(3) 0.51667(15) 0.4512(2) 0.0447(8) Uani 1 1 d . . . . .
O6 O 0.6167(3) 0.42706(16) 0.8060(2) 0.0487(8) Uani 1 1 d . . . . .
O16 O 0.4795(3) 0.45301(15) 0.2076(2) 0.0467(8) Uani 1 1 d . . . . .
O15 O 0.4555(3) 0.45088(17) 0.0537(2) 0.0540(9) Uani 1 1 d . . . . .
O7 O 0.7832(3) 0.39581(17) 0.7404(2) 0.0513(9) Uani 1 1 d . . . . .
O12 O 0.7017(3) 0.43238(17) 0.5642(2) 0.0509(9) Uani 1 1 d . . . . .
O5 O 0.6269(4) 0.41751(19) 0.9563(3) 0.0659(11) Uani 1 1 d . . . . .
O1 O 0.3162(3) 0.5150(2) 0.8749(3) 0.0762(13) Uani 1 1 d D . . . .
H1A H 0.296(3) 0.5491(18) 0.848(6) 0.114 Uiso 0.5 1 d D . P A 1
H1B H 0.325(2) 0.540(4) 0.921(5) 0.114 Uiso 0.5 1 d D . P B 2
O2 O 0.3696(4) 0.3827(2) 0.8488(3) 0.0838(15) Uani 1 1 d . . . . .
C32 C 0.4111(4) 0.3608(2) 0.1272(3) 0.0454(12) Uani 1 1 d . . . . .
C27 C 0.3933(4) 0.3324(2) 0.2081(3) 0.0444(11) Uani 1 1 d . . . . .
C14 C 0.2712(4) 0.3126(2) 0.6173(4) 0.0480(12) Uani 1 1 d . . . . .
C21 C 0.8330(4) 0.4166(3) 0.4467(4) 0.0505(13) Uani 1 1 d . . . . .
C8 C 0.7846(5) 0.3858(2) 0.9044(4) 0.0541(14) Uani 1 1 d . . . . .
C9 C 0.6720(5) 0.4108(2) 0.8896(4) 0.0512(13) Uani 1 1 d . . . . .
C33 C 0.4495(4) 0.4238(2) 0.1281(3) 0.0426(11) Uani 1 1 d . . . . .
C7 C 0.8353(4) 0.3799(2) 0.8292(4) 0.0500(13) Uani 1 1 d . . . . .
C16 C 0.3458(5) 0.3777(3) 0.7604(4) 0.0550(14) Uani 1 1 d . . . . .
C31 C 0.3961(6) 0.3259(3) 0.0445(4) 0.0691(18) Uani 1 1 d . . . . .
H31 H 0.404009 0.344049 -0.010971 0.083 Uiso 1 1 d . . . . .
C28 C 0.3644(5) 0.2717(3) 0.2053(4) 0.0592(15) Uani 1 1 d . . . . .
H28 H 0.352270 0.253310 0.259150 0.071 Uiso 1 1 d . . . . .
C13 C 0.2145(5) 0.2606(3) 0.5764(5) 0.0667(17) Uani 1 1 d . . . . .
H13 H 0.207220 0.251970 0.512589 0.080 Uiso 1 1 d . . . . .
C3 C 0.8438(6) 0.3675(3) 0.9953(4) 0.0764(19) Uani 1 1 d . . . . .
H3 H 0.810921 0.370560 1.045879 0.092 Uiso 1 1 d . . . . .
C15 C 0.2818(5) 0.3248(3) 0.7137(4) 0.0567(14) Uani 1 1 d . . . . .
C6 C 0.9428(5) 0.3575(3) 0.8473(5) 0.0696(17) Uani 1 1 d . . . . .
H6 H 0.977579 0.354409 0.797950 0.083 Uiso 1 1 d . . . . .
C18 C 0.5624(5) 0.3073(3) 0.6158(5) 0.0712(18) Uani 1 1 d . . . . .
H18A H 0.627701 0.303460 0.591400 0.085 Uiso 1 1 d . . . . .
H18B H 0.499660 0.290580 0.569010 0.085 Uiso 1 1 d . . . . .
C11 C 0.1761(6) 0.2349(3) 0.7250(6) 0.089(2) Uani 1 1 d . . . . .
H11 H 0.141721 0.209669 0.759950 0.107 Uiso 1 1 d . . . . .
C10 C 0.2337(6) 0.2850(3) 0.7672(5) 0.0770(19) Uani 1 1 d . . . . .
H10 H 0.240829 0.292469 0.831181 0.092 Uiso 1 1 d . . . . .
C20 C 0.8049(5) 0.5447(3) 0.7156(6) 0.078(2) Uani 1 1 d . . . . .
H20A H 0.851361 0.515910 0.693371 0.093 Uiso 1 1 d . . . . .
H20B H 0.799160 0.580689 0.676920 0.093 Uiso 1 1 d . . . . .
C12 C 0.1697(6) 0.2226(3) 0.6317(6) 0.085(2) Uani 1 1 d . . . . .
H12 H 0.134290 0.187440 0.604800 0.102 Uiso 1 1 d . . . . .
C29 C 0.3540(6) 0.2387(3) 0.1234(5) 0.0761(19) Uani 1 1 d . . . . .
H29 H 0.335920 0.197990 0.122430 0.091 Uiso 1 1 d . . . . .
C4 C 0.9500(7) 0.3450(4) 1.0105(6) 0.094(3) Uani 1 1 d . . . . .
H4 H 0.988609 0.333180 1.071110 0.112 Uiso 1 1 d . . . . .
C26 C 0.8350(6) 0.3836(4) 0.3682(5) 0.088(2) Uani 1 1 d . . . . .
H26 H 0.769870 0.377360 0.321221 0.105 Uiso 1 1 d . . . . .
C30 C 0.3701(7) 0.2659(3) 0.0433(4) 0.078(2) Uani 1 1 d . . . . .
H30 H 0.363341 0.243489 -0.011890 0.094 Uiso 1 1 d . . . . .
C5 C 0.9981(6) 0.3400(4) 0.9371(6) 0.091(2) Uani 1 1 d . . . . .
H5 H 1.069580 0.324470 0.947740 0.110 Uiso 1 1 d . . . . .
C17 C 0.5796(7) 0.2725(3) 0.7075(7) 0.108(3) Uani 1 1 d . . . . .
H17A H 0.595720 0.231070 0.696940 0.162 Uiso 1 1 d . . . . .
H17B H 0.513440 0.274549 0.729900 0.162 Uiso 1 1 d . . . . .
H17C H 0.640500 0.289669 0.754240 0.162 Uiso 1 1 d . . . . .
C24 C 1.0296(7) 0.3692(4) 0.4238(8) 0.097(3) Uani 1 1 d . . . . .
H24 H 1.095779 0.354200 0.414539 0.116 Uiso 1 1 d . . . . .
C25 C 0.9343(8) 0.3594(5) 0.3584(7) 0.112(3) Uani 1 1 d . . . . .
H25 H 0.934488 0.335940 0.305470 0.134 Uiso 1 1 d . . . . .
C22 C 0.9308(6) 0.4245(4) 0.5139(7) 0.107(3) Uani 1 1 d . . . . .
H22 H 0.930880 0.446149 0.568641 0.128 Uiso 1 1 d . . . . .
C23 C 1.0304(6) 0.4009(5) 0.5028(8) 0.123(4) Uani 1 1 d . . . . .
H23 H 1.096180 0.406809 0.549370 0.147 Uiso 1 1 d . . . . .
C19 C 0.8566(7) 0.5600(5) 0.8125(8) 0.146(5) Uani 1 1 d . . . . .
H19A H 0.923381 0.582089 0.815861 0.219 Uiso 1 1 d . . . . .
H19B H 0.873690 0.523561 0.849420 0.219 Uiso 1 1 d . . . . .
H19C H 0.806419 0.584080 0.837609 0.219 Uiso 1 1 d . . . . .
C2 C 0.1993(8) 0.5086(8) 0.8349(11) 0.093(5) Uiso 0.5 1 d D . P C 2
H2A H 0.184990 0.486779 0.775419 0.109 Uiso 0.5 1 d . . P D 2
H2B H 0.163362 0.547210 0.825141 0.109 Uiso 0.5 1 d . . P E 2
C1 C 0.1589(18) 0.4716(10) 0.9096(14) 0.130(7) Uiso 0.5 1 d D . P C 2
H1C H 0.079609 0.465230 0.887609 0.197 Uiso 0.5 1 d . . P F 2
H1D H 0.174089 0.493120 0.968710 0.197 Uiso 0.5 1 d . . P G 2
H1E H 0.195241 0.433069 0.919129 0.197 Uiso 0.5 1 d . . P H 2
C1A C 0.130(2) 0.4826(13) 0.7807(18) 0.179(11) Uiso 0.5 1 d D . P C 1
H1AA H 0.146529 0.516200 0.745110 0.268 Uiso 0.5 1 d . . P I 1
H1AB H 0.057961 0.487589 0.791690 0.268 Uiso 0.5 1 d . . P J 1
H1AC H 0.136700 0.445869 0.751161 0.268 Uiso 0.5 1 d . . P K 1
C2A C 0.2142(14) 0.4843(12) 0.8766(19) 0.154(9) Uiso 0.5 1 d D . P C 1
H2AA H 0.182850 0.503381 0.924950 0.192 Uiso 0.5 1 d . . P L 1
H2AB H 0.233000 0.442529 0.899580 0.192 Uiso 0.5 1 d . . P M 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ti01 Ti03 3.1079(16) . ?
Ti01 O10 1.949(3) . ?
Ti01 O8 2.050(3) . ?
Ti01 O3 2.095(3) . ?
Ti01 O11 1.817(3) . ?
Ti01 O4 1.866(3) . ?
Ti01 O13 1.958(3) 3_666 ?
Ti02 Ti03 3.1238(16) 3_666 ?
Ti02 O9 2.050(3) 3_666 ?
Ti02 O10 1.960(3) 3_666 ?
Ti02 O11 1.794(3) . ?
Ti02 O14 1.965(3) . ?
Ti02 O17 1.855(3) . ?
Ti02 O16 2.156(3) . ?
Ti03 O9 1.971(4) . ?
Ti03 O10 1.919(3) . ?
Ti03 O8 1.967(3) . ?
Ti03 O6 2.042(3) . ?
Ti03 O7 1.877(3) . ?
Ti03 O12 1.897(3) . ?
Mn04 O6 2.463(4) . ?
Mn04 O16 2.389(4) 3_666 ?
Mn04 O15 2.254(4) 3_666 ?
Mn04 O5 2.277(4) . ?
Mn04 O1 2.203(5) . ?
Mn04 O2 2.147(4) . ?
P005 O14 1.523(3) . ?
P005 O13 1.535(4) . ?
P005 O12 1.534(4) . ?
P005 C21 1.792(5) . ?
O9 C20 1.445(7) . ?
O8 C18 1.442(7) . ?
O3 C16 1.269(6) . ?
O4 C14 1.351(6) . ?
O17 C27 1.342(6) . ?
O6 C9 1.288(6) . ?
O16 C33 1.296(6) . ?
O15 C33 1.257(6) . ?
O7 C7 1.339(6) . ?
O5 C9 1.248(6) . ?
O1 H1A 0.862(10) . ?
O1 H1B 0.857(10) . ?
O1 C2 1.432(9) . ?
O1 C2A 1.446(10) . ?
O2 C16 1.250(6) . ?
C32 C27 1.401(7) . ?
C32 C33 1.475(7) . ?
C32 C31 1.404(7) . ?
C27 C28 1.390(7) . ?
C14 C13 1.403(7) . ?
C14 C15 1.403(7) . ?
C21 C26 1.362(8) . ?
C21 C22 1.366(9) . ?
C8 C9 1.473(8) . ?
C8 C7 1.402(8) . ?
C8 C3 1.402(8) . ?
C7 C6 1.389(8) . ?
C16 C15 1.483(8) . ?
C31 H31 0.930(6) . ?
C31 C30 1.366(8) . ?
C28 H28 0.930(6) . ?
C28 C29 1.376(8) . ?
C13 H13 0.930(6) . ?
C13 C12 1.378(9) . ?
C3 H3 0.931(7) . ?
C3 C4 1.378(10) . ?
C15 C10 1.408(8) . ?
C6 H6 0.930(7) . ?
C6 C5 1.371(9) . ?
C18 H18A 0.970(7) . ?
C18 H18B 0.970(6) . ?
C18 C17 1.509(10) . ?
C11 H11 0.930(7) . ?
C11 C10 1.378(10) . ?
C11 C12 1.369(10) . ?
C10 H10 0.929(7) . ?
C20 H20A 0.970(7) . ?
C20 H20B 0.969(8) . ?
C20 C19 1.434(11) . ?
C12 H12 0.931(7) . ?
C29 H29 0.930(6) . ?
C29 C30 1.372(9) . ?
C4 H4 0.929(7) . ?
C4 C5 1.356(11) . ?
C26 H26 0.930(7) . ?
C26 C25 1.388(10) . ?
C30 H30 0.930(6) . ?
C5 H5 0.930(8) . ?
C17 H17A 0.959(8) . ?
C17 H17B 0.962(10) . ?
C17 H17C 0.960(9) . ?
C24 H24 0.930(7) . ?
C24 C25 1.338(12) . ?
C24 C23 1.345(12) . ?
C25 H25 0.930(9) . ?
C22 H22 0.930(8) . ?
C22 C23 1.394(11) . ?
C23 H23 0.931(9) . ?
C19 H19A 0.956(10) . ?
C19 H19B 0.964(14) . ?
C19 H19C 0.961(10) . ?
C2 H2A 0.968(17) . ?
C2 H2B 0.960(17) . ?
C2 C1 1.544(10) . ?
C1 H1C 0.97(2) . ?
C1 H1D 0.96(2) . ?
C1 H1E 0.96(2) . ?
C1A H1AA 0.96(3) . ?
C1A H1AB 0.95(3) . ?
C1A H1AC 0.94(3) . ?
C1A C2A 1.520(10) . ?
C2A H2AA 0.98(3) . ?
C2A H2AB 0.99(3) . ?

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
O10 Ti01 Ti03 36.21(9) . . ?
O10 Ti01 O8 74.36(13) . . ?
O10 Ti01 O3 81.70(13) . . ?
O10 Ti01 O13 90.10(14) . 3_666 ?
O8 Ti01 Ti03 38.34(9) . . ?
O8 Ti01 O3 87.40(14) . . ?
O3 Ti01 Ti03 85.95(10) . . ?
O11 Ti01 Ti03 95.17(11) . . ?
O11 Ti01 O10 98.91(14) . . ?
O11 Ti01 O8 93.78(14) . . ?
O11 Ti01 O3 178.78(16) . . ?
O11 Ti01 O4 96.37(15) . . ?
O11 Ti01 O13 93.74(15) . 3_666 ?
O4 Ti01 Ti03 129.62(12) . . ?
O4 Ti01 O10 160.08(14) . . ?
O4 Ti01 O8 92.00(15) . . ?
O4 Ti01 O3 83.27(14) . . ?
O4 Ti01 O13 101.60(15) . 3_666 ?
O13 Ti01 Ti03 126.31(10) 3_666 . ?
O13 Ti01 O8 163.61(14) 3_666 . ?
O13 Ti01 O3 85.19(15) 3_666 . ?
O9 Ti02 Ti03 38.11(9) 3_666 3_666 ?
O9 Ti02 O16 85.47(14) 3_666 . ?
O10 Ti02 Ti03 35.91(9) 3_666 3_666 ?
O10 Ti02 O9 73.99(13) 3_666 3_666 ?
O10 Ti02 O14 88.44(14) 3_666 . ?
O10 Ti02 O16 83.90(13) 3_666 . ?
O11 Ti02 Ti03 96.22(11) . 3_666 ?
O11 Ti02 O9 92.96(15) . 3_666 ?
O11 Ti02 O10 98.62(14) . 3_666 ?
O11 Ti02 O14 95.59(15) . . ?
O11 Ti02 O17 95.14(15) . . ?
O11 Ti02 O16 176.56(14) . . ?
O14 Ti02 Ti03 124.25(11) . 3_666 ?
O14 Ti02 O9 161.45(14) . 3_666 ?
O14 Ti02 O16 86.79(14) . . ?
O17 Ti02 Ti03 133.29(12) . 3_666 ?
O17 Ti02 O9 96.21(15) . 3_666 ?
O17 Ti02 O10 163.44(14) . 3_666 ?
O17 Ti02 O14 99.37(15) . . ?
O17 Ti02 O16 82.00(14) . . ?
O16 Ti02 Ti03 84.44(10) . 3_666 ?
Ti01 Ti03 Ti02 73.57(3) . 3_666 ?
O9 Ti03 Ti01 113.51(10) . . ?
O9 Ti03 Ti02 39.95(10) . 3_666 ?
O9 Ti03 O6 89.65(14) . . ?
O10 Ti03 Ti01 36.86(9) . . ?
O10 Ti03 Ti02 36.80(9) . 3_666 ?
O10 Ti03 O9 76.72(14) . . ?
O10 Ti03 O8 76.94(14) . . ?
O10 Ti03 O6 87.89(14) . . ?
O8 Ti03 Ti01 40.28(10) . . ?
O8 Ti03 Ti02 113.75(10) . 3_666 ?
O8 Ti03 O9 153.62(14) . . ?
O8 Ti03 O6 87.89(14) . . ?
O6 Ti03 Ti01 90.32(10) . . ?
O6 Ti03 Ti02 89.57(10) . 3_666 ?
O7 Ti03 Ti01 146.17(12) . . ?
O7 Ti03 Ti02 138.93(12) . 3_666 ?
O7 Ti03 O9 99.52(16) . . ?
O7 Ti03 O10 169.70(15) . . ?
O7 Ti03 O8 106.18(16) . . ?
O7 Ti03 O6 82.47(15) . . ?
O7 Ti03 O12 88.66(15) . . ?
O12 Ti03 Ti01 95.85(11) . . ?
O12 Ti03 Ti02 98.63(12) . 3_666 ?
O12 Ti03 O9 94.05(16) . . ?
O12 Ti03 O10 101.10(14) . . ?
O12 Ti03 O8 92.45(15) . . ?
O12 Ti03 O6 170.85(15) . . ?
O16 Mn04 O6 73.45(12) 3_666 . ?
O15 Mn04 O6 100.81(13) 3_666 . ?
O15 Mn04 O16 56.04(12) 3_666 3_666 ?
O15 Mn04 O5 85.76(15) 3_666 . ?
O5 Mn04 O6 54.34(13) . . ?
O5 Mn04 O16 107.08(15) . 3_666 ?
O1 Mn04 O6 154.52(15) . . ?
O1 Mn04 O16 86.75(16) . 3_666 ?
O1 Mn04 O15 80.21(16) . 3_666 ?
O1 Mn04 O5 150.04(16) . . ?
O2 Mn04 O6 96.09(17) . . ?
O2 Mn04 O16 140.51(14) . 3_666 ?
O2 Mn04 O15 160.11(16) . 3_666 ?
O2 Mn04 O5 95.78(18) . . ?
O2 Mn04 O1 89.0(2) . . ?
O14 P005 O13 112.56(19) . . ?
O14 P005 O12 111.8(2) . . ?
O14 P005 C21 107.6(2) . . ?
O13 P005 C21 108.3(2) . . ?
O12 P005 O13 109.7(2) . . ?
O12 P005 C21 106.6(2) . . ?
Ti03 O9 Ti02 101.94(14) . 3_666 ?
C20 O9 Ti02 125.3(4) . 3_666 ?
C20 O9 Ti03 127.0(4) . . ?
Ti01 O10 Ti02 145.37(17) . 3_666 ?
Ti03 O10 Ti01 106.93(16) . . ?
Ti03 O10 Ti02 107.28(14) . 3_666 ?
Ti03 O8 Ti01 101.38(15) . . ?
C18 O8 Ti01 128.1(3) . . ?
C18 O8 Ti03 128.3(3) . . ?
C16 O3 Ti01 130.6(3) . . ?
Ti02 O11 Ti01 167.2(2) . . ?
P005 O14 Ti02 133.8(2) . . ?
C14 O4 Ti01 137.8(3) . . ?
C27 O17 Ti02 140.0(3) . . ?
P005 O13 Ti01 134.4(2) . 3_666 ?
Ti03 O6 Mn04 135.06(16) . . ?
C9 O6 Ti03 135.0(4) . . ?
C9 O6 Mn04 89.0(3) . . ?
Ti02 O16 Mn04 137.35(15) . 3_666 ?
C33 O16 Ti02 131.7(3) . . ?
C33 O16 Mn04 89.4(3) . 3_666 ?
C33 O15 Mn04 96.7(3) . 3_666 ?
C7 O7 Ti03 138.4(3) . . ?
P005 O12 Ti03 158.1(2) . . ?
C9 O5 Mn04 98.8(3) . . ?
Mn04 O1 H1A 127(2) . . ?
Mn04 O1 H1B 112.9(17) . . ?
C2 O1 Mn04 137.1(8) . . ?
C2 O1 H1B 107.6(18) . . ?
C2A O1 Mn04 120.8(12) . . ?
C2A O1 H1A 105(2) . . ?
C16 O2 Mn04 103.6(4) . . ?
C27 C32 C33 122.5(4) . . ?
C27 C32 C31 117.4(5) . . ?
C31 C32 C33 120.1(5) . . ?
O17 C27 C32 121.9(4) . . ?
O17 C27 C28 117.9(5) . . ?
C28 C27 C32 120.2(5) . . ?
O4 C14 C13 118.6(5) . . ?
O4 C14 C15 121.9(5) . . ?
C15 C14 C13 119.5(5) . . ?
C26 C21 P005 121.3(5) . . ?
C26 C21 C22 117.8(6) . . ?
C22 C21 P005 120.9(5) . . ?
C7 C8 C9 121.4(5) . . ?
C3 C8 C9 120.1(6) . . ?
C3 C8 C7 118.5(6) . . ?
O6 C9 C8 120.3(5) . . ?
O5 C9 O6 117.7(5) . . ?
O5 C9 C8 121.9(5) . . ?
O16 C33 C32 120.0(4) . . ?
O15 C33 O16 117.7(5) . . ?
O15 C33 C32 122.3(4) . . ?
O7 C7 C8 121.7(5) . . ?
O7 C7 C6 119.0(5) . . ?
C6 C7 C8 119.3(5) . . ?
O3 C16 C15 121.6(5) . . ?
O2 C16 O3 118.2(5) . . ?
O2 C16 C15 120.2(5) . . ?
C32 C31 H31 119.1(6) . . ?
C30 C31 C32 121.7(5) . . ?
C30 C31 H31 119.2(6) . . ?
C27 C28 H28 119.7(5) . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.8(6) . . ?
C14 C13 H13 120.2(6) . . ?
C12 C13 C14 119.3(6) . . ?
C12 C13 H13 120.4(6) . . ?
C8 C3 H3 119.6(7) . . ?
C4 C3 C8 120.7(7) . . ?
C4 C3 H3 119.7(7) . . ?
C14 C15 C16 121.0(5) . . ?
C14 C15 C10 119.2(5) . . ?
C10 C15 C16 119.8(6) . . ?
C7 C6 H6 119.7(6) . . ?
C5 C6 C7 120.6(7) . . ?
C5 C6 H6 119.7(7) . . ?
O8 C18 H18A 109.6(6) . . ?
O8 C18 H18B 109.6(5) . . ?
O8 C18 C17 110.4(6) . . ?
H18A C18 H18B 108.1(7) . . ?
C17 C18 H18A 109.5(6) . . ?
C17 C18 H18B 109.6(7) . . ?
C10 C11 H11 120.0(9) . . ?
C12 C11 H11 120.2(8) . . ?
C12 C11 C10 119.7(6) . . ?
C15 C10 H10 119.8(7) . . ?
C11 C10 C15 120.4(6) . . ?
C11 C10 H10 119.8(6) . . ?
O9 C20 H20A 109.4(6) . . ?
O9 C20 H20B 109.5(6) . . ?
H20A C20 H20B 108.1(7) . . ?
C19 C20 O9 111.7(7) . . ?
C19 C20 H20A 109.1(7) . . ?
C19 C20 H20B 109.1(8) . . ?
C13 C12 H12 119.0(8) . . ?
C11 C12 C13 121.9(6) . . ?
C11 C12 H12 119.2(7) . . ?
C28 C29 H29 120.0(6) . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29 120.0(6) . . ?
C3 C4 H4 120.0(10) . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0(9) . . ?
C21 C26 H26 120.0(6) . . ?
C21 C26 C25 120.0(7) . . ?
C25 C26 H26 120.0(8) . . ?
C31 C30 C29 120.1(6) . . ?
C31 C30 H30 120.0(7) . . ?
C29 C30 H30 120.0(6) . . ?
C6 C5 H5 119.5(9) . . ?
C4 C5 C6 120.9(7) . . ?
C4 C5 H5 119.6(8) . . ?
C18 C17 H17A 109.6(9) . . ?
C18 C17 H17B 109.5(7) . . ?
C18 C17 H17C 109.6(7) . . ?
H17A C17 H17B 109.4(8) . . ?
H17A C17 H17C 109.5(8) . . ?
H17B C17 H17C 109.3(10) . . ?
C25 C24 H24 119.9(11) . . ?
C25 C24 C23 120.4(7) . . ?
C23 C24 H24 119.7(11) . . ?
C26 C25 H25 119.4(10) . . ?
C24 C25 C26 121.1(8) . . ?
C24 C25 H25 119.5(9) . . ?
C21 C22 H22 119.1(7) . . ?
C21 C22 C23 121.8(8) . . ?
C23 C22 H22 119.0(8) . . ?
C24 C23 C22 118.7(8) . . ?
C24 C23 H23 120.8(9) . . ?
C22 C23 H23 120.5(11) . . ?
C20 C19 H19A 109.8(11) . . ?
C20 C19 H19B 109.4(9) . . ?
C20 C19 H19C 109.4(8) . . ?
H19A C19 H19B 109.5(9) . . ?
H19A C19 H19C 109.7(10) . . ?
H19B C19 H19C 109.0(13) . . ?
O1 C2 H2A 110.5(12) . . ?
O1 C2 H2B 111.1(12) . . ?
O1 C2 C1 104.2(13) . . ?
H2A C2 H2B 109.8(14) . . ?
C1 C2 H2A 110.3(15) . . ?
C1 C2 H2B 110.8(15) . . ?
C2 C1 H1C 109.3(15) . . ?
C2 C1 H1D 110.0(17) . . ?
C2 C1 H1E 110.3(18) . . ?
H1C C1 H1D 109(2) . . ?
H1C C1 H1E 109(2) . . ?
H1D C1 H1E 109.5(19) . . ?
H1AA C1A H1AB 110(3) . . ?
H1AA C1A H1AC 112(3) . . ?
H1AB C1A H1AC 112(3) . . ?
C2A C1A H1AA 106(3) . . ?
C2A C1A H1AB 108(2) . . ?
C2A C1A H1AC 109(2) . . ?
O1 C2A C1A 113.7(19) . . ?
O1 C2A H2AA 108.7(17) . . ?
O1 C2A H2AB 108.1(18) . . ?
C1A C2A H2AA 111(2) . . ?
C1A C2A H2AB 110(2) . . ?
H2AA C2A H2AB 105(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1941082'
loop_
_audit_author_name
_audit_author_address
'kai zhang'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-17 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H70 O36 P2 Ti6 Zn2'
_chemical_formula_sum            'C66 H70 O36 P2 Ti6 Zn2'
_chemical_formula_weight         1919.16
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   31.7219(12)
_cell_length_b                   31.7219(12)
_cell_length_c                   15.9319(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16031.9(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.6447
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8648
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             107
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62659
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.645
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8698
_reflns_number_total             9161
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9161
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0734
_refine_ls_restrained_S_all      1.171
_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)+(0.0838P)²+92.8426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-C1
 1.43 with sigma of 0.01
 O2-H2
 0.85 with sigma of 0.01
 C1-H2
 1.875796 with sigma of 0.02
 Zn01-H2
 2.781692 with sigma of 0.02
3. Others
 Fixed Sof: H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5) H6A(0.5) H6B(0.5) H3A(0.5)
 H3B(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C11(0.5) H11(0.5) C10(0.5)
 H10(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
4.a Riding coordinates:
 C32(H32), C30(H30), C31(H31), C22(H22), C35(H35A,H35B), C12(H12), C16(H16),
 C14(H14), C15(H15), C18(H18A,H18B), C18(H18C,H18D), C25(H25), C23(H23),
 C13(H13), C24(H24), C36(H36A,H36B,H36C), C2(H2A,H2B,H2C), C6(H6A), C6(H6B),
 C3(H3A), C3(H3B), C1(H1C,H1D), C20(H20A,H20B,H20C), C11(H11), C4(H4), C5(H5),
 C19(H19A,H19B,H19C)
4.b Rotating group:
 O1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn01 Zn 0.00792(2) 0.45983(2) 0.12533(4) 0.03922(18) Uani 1 1 d D . . . .
Ti02 Ti -0.02485(2) 0.45691(2) 0.62800(5) 0.02636(19) Uani 1 1 d . . . . .
Ti03 Ti -0.00584(2) 0.43155(2) 0.41204(5) 0.02605(19) Uani 1 1 d . . . . .
Ti04 Ti 0.06397(2) 0.49582(3) 0.65069(5) 0.02660(19) Uani 1 1 d . . . . .
P005 P 0.08526(3) 0.47133(4) 0.44906(7) 0.0271(2) Uani 1 1 d . . . . .
O10 O 0.00674(9) 0.50928(9) 0.61978(18) 0.0265(6) Uani 1 1 d . . . . .
O6 O 0.07616(10) 0.51231(10) 0.4026(2) 0.0299(6) Uani 1 1 d . . . . .
O11 O 0.06693(10) 0.55582(10) 0.62028(19) 0.0297(7) Uani 1 1 d . . . . .
O7 O 0.05578(9) 0.43556(10) 0.4233(2) 0.0301(7) Uani 1 1 d . . . . .
O12 O 0.03464(10) 0.44145(10) 0.6678(2) 0.0296(6) Uani 1 1 d . . . . .
O4 O 0.00605(10) 0.42110(10) 0.2856(2) 0.0334(7) Uani 1 1 d . . . . .
O14 O 0.05171(10) 0.51155(10) 0.77112(19) 0.0317(7) Uani 1 1 d . . . . .
O9 O -0.01573(9) 0.43679(10) 0.5239(2) 0.0304(6) Uani 1 1 d . . . . .
O5 O -0.01587(10) 0.37321(10) 0.4108(2) 0.0323(7) Uani 1 1 d . . . . .
O17 O -0.03712(10) 0.47976(10) 0.7494(2) 0.0332(7) Uani 1 1 d . . . . .
O8 O 0.08421(10) 0.47767(11) 0.5441(2) 0.0321(7) Uani 1 1 d . . . . .
O15 O 0.11816(10) 0.48547(10) 0.6932(2) 0.0310(7) Uani 1 1 d . . . . .
O18 O -0.04705(10) 0.40693(10) 0.6733(2) 0.0334(7) Uani 1 1 d . . . . .
O16 O -0.02674(12) 0.47901(12) 0.8857(2) 0.0399(8) Uani 1 1 d . . . . .
O13 O 0.05458(11) 0.52289(12) 0.9063(2) 0.0411(8) Uani 1 1 d . . . . .
O1 O 0.02519(14) 0.44753(15) 0.0038(2) 0.0548(11) Uani 1 1 d . . . . .
H1A H 0.035428 0.422614 0.000380 0.082 Uiso 1 1 d GR . . . .
H1B H 0.045743 0.463562 -0.010206 0.082 Uiso 1 1 d GR . . . .
O3 O -0.01092(13) 0.40202(12) 0.1569(2) 0.0466(9) Uani 1 1 d . . . . .
O2 O 0.07135(15) 0.44663(16) 0.1693(3) 0.0632(13) Uani 1 1 d D . . . .
H2 H 0.0865(13) 0.4611(13) 0.203(5) 0.095 Uiso 1 1 d DR . . . .
C34 C 0.07264(15) 0.51186(15) 0.8405(3) 0.0318(9) Uani 1 1 d . . . . .
C28 C 0.13735(14) 0.48498(14) 0.7677(3) 0.0309(9) Uani 1 1 d . . . . .
C33 C 0.11718(15) 0.49808(14) 0.8411(3) 0.0318(9) Uani 1 1 d . . . . .
C27 C -0.03747(14) 0.46022(15) 0.8189(3) 0.0315(9) Uani 1 1 d . . . . .
C26 C -0.05136(14) 0.41588(17) 0.8226(3) 0.0370(11) Uani 1 1 d . . . . .
C21 C -0.05593(14) 0.39170(16) 0.7500(3) 0.0361(10) Uani 1 1 d . . . . .
C17 C 0.13812(14) 0.45644(15) 0.4230(3) 0.0300(9) Uani 1 1 d . . . . .
C9 C -0.00988(16) 0.39458(15) 0.2351(3) 0.0352(10) Uani 1 1 d . . . . .
C32 C 0.13967(16) 0.49722(16) 0.9174(3) 0.0376(11) Uani 1 1 d . . . . .
H32 H 0.126889 0.506861 0.966296 0.045 Uiso 1 1 d R . . . .
C30 C 0.19966(16) 0.46799(16) 0.8475(4) 0.0402(11) Uani 1 1 d . . . . .
H30 H 0.226936 0.457305 0.849937 0.048 Uiso 1 1 d R . . . .
C31 C 0.18033(17) 0.48257(17) 0.9201(4) 0.0437(12) Uani 1 1 d . . . . .
H31 H 0.194848 0.482104 0.970752 0.052 Uiso 1 1 d R . . . .
C29 C 0.17890(15) 0.46968(16) 0.7713(3) 0.0367(10) Uani 1 1 d . . . . .
H29 H 0.192378 0.460738 0.722623 0.044 Uiso 1 1 calc R . . . .
C7 C -0.02722(18) 0.34527(16) 0.3519(4) 0.0431(12) Uani 1 1 d . . . . .
C22 C -0.06950(16) 0.35003(18) 0.7555(4) 0.0445(12) Uani 1 1 d . . . . .
H22 H -0.071676 0.333544 0.707459 0.053 Uiso 1 1 d R . . . .
C35 C 0.10405(15) 0.57906(16) 0.5979(4) 0.0407(11) Uani 1 1 d . . . . .
H35A H 0.096342 0.602015 0.560694 0.049 Uiso 1 1 d R . . . .
H35B H 0.123212 0.560635 0.567674 0.049 Uiso 1 1 d R . . . .
C12 C 0.16216(16) 0.48206(17) 0.3710(3) 0.0408(11) Uani 1 1 d . . . . .
H12 H 0.150774 0.506693 0.348868 0.049 Uiso 1 1 d R . . . .
C16 C 0.15556(16) 0.41975(18) 0.4556(4) 0.0428(12) Uani 1 1 d . . . . .
H16 H 0.139507 0.402439 0.490148 0.051 Uiso 1 1 d R . . . .
C14 C 0.22056(16) 0.43443(19) 0.3860(4) 0.0474(13) Uani 1 1 d . . . . .
H14 H 0.248253 0.427122 0.373470 0.057 Uiso 1 1 d R . . . .
C8 C -0.0262(2) 0.35402(17) 0.2662(4) 0.0476(13) Uani 1 1 d . . . . .
C15 C 0.19681(17) 0.40903(19) 0.4372(4) 0.0481(13) Uani 1 1 d . . . . .
H15 H 0.208414 0.384499 0.459233 0.058 Uiso 1 1 d R . . . .
C18 C 0.05155(17) 0.39926(17) 0.6540(4) 0.0443(12) Uani 1 1 d . . . . .
H18A H 0.051173 0.393797 0.594136 0.053 Uiso 0.5 1 d R . P A 1
H18B H 0.032543 0.379187 0.680086 0.053 Uiso 0.5 1 d R . P A 1
H18C H 0.074113 0.399807 0.612876 0.053 Uiso 0.5 1 d R . P B 2
H18D H 0.029693 0.380237 0.634696 0.053 Uiso 0.5 1 d R . P B 2
C25 C -0.06212(18) 0.3983(2) 0.9011(4) 0.0485(13) Uani 1 1 d . . . . .
H25 H -0.059400 0.414404 0.949584 0.058 Uiso 1 1 d R . . . .
C23 C -0.08001(19) 0.3333(2) 0.8342(5) 0.0593(18) Uani 1 1 d . . . . .
H23 H -0.088895 0.305429 0.838128 0.071 Uiso 1 1 d R . . . .
C13 C 0.20333(18) 0.4710(2) 0.3521(4) 0.0531(15) Uani 1 1 d . . . . .
H13 H 0.219494 0.488126 0.317290 0.064 Uiso 1 1 d R . . . .
C24 C -0.07677(19) 0.3573(2) 0.9058(4) 0.0583(17) Uani 1 1 d . . . . .
H24 H -0.084610 0.346221 0.957588 0.070 Uiso 1 1 d R . . . .
C36 C 0.12610(19) 0.5965(2) 0.6722(5) 0.0630(19) Uani 1 1 d . . . . .
H36A H 0.152435 0.608837 0.655519 0.094 Uiso 1 1 d R . . . .
H36B H 0.131305 0.574196 0.711678 0.094 Uiso 1 1 d R . . . .
H36C H 0.108715 0.617597 0.697919 0.094 Uiso 1 1 d R . . . .
C2 C 0.1370(2) 0.4082(3) 0.1734(6) 0.075(2) Uani 1 1 d . . . . .
H2A H 0.149687 0.432014 0.146154 0.113 Uiso 1 1 d R . . . .
H2B H 0.149177 0.382674 0.151594 0.113 Uiso 1 1 d R . . . .
H2C H 0.142077 0.409754 0.232704 0.113 Uiso 1 1 d R . . . .
C6 C -0.0410(4) 0.3059(2) 0.3782(5) 0.089(3) Uani 1 1 d . . . . .
H6A H -0.050840 0.302239 0.432687 0.107 Uiso 0.5 1 d R . P C 1
H6B H -0.034270 0.295249 0.430967 0.107 Uiso 0.5 1 d R . P D 2
C3 C -0.0411(4) 0.3241(3) 0.2089(6) 0.110(4) Uani 1 1 d . . . . .
H3A H -0.052198 0.330927 0.156560 0.132 Uiso 0.5 1 d R . P E 1
H3B H -0.033548 0.326317 0.152660 0.132 Uiso 0.5 1 d R . P F 2
C1 C 0.0920(3) 0.4076(3) 0.1577(9) 0.126(5) Uani 1 1 d D . . . .
H1C H 0.079206 0.386929 0.194679 0.152 Uiso 1 1 d R . . . .
H1D H 0.087546 0.399289 0.099779 0.152 Uiso 1 1 d R . . . .
C20 C 0.0942(4) 0.3910(4) 0.6835(9) 0.054(3) Uani 0.5 1 d . . P G 1
H20A H 0.114173 0.396174 0.639504 0.082 Uiso 0.5 1 d R . P G 1
H20B H 0.096083 0.362124 0.701054 0.082 Uiso 0.5 1 d R . P G 1
H20C H 0.100193 0.409154 0.730304 0.082 Uiso 0.5 1 d R . P G 1
C11 C -0.0399(8) 0.2722(5) 0.3249(13) 0.085(6) Uani 0.5 1 d . . P H 1
H11 H -0.040194 0.244739 0.344931 0.102 Uiso 0.5 1 d R . P H 1
C10 C -0.0387(8) 0.2802(5) 0.2419(10) 0.085(6) Uani 0.5 1 d . . P H 1
H10 H -0.036315 0.257911 0.204354 0.102 Uiso 0.5 1 calc R . P H 1
C4 C -0.0684(6) 0.2910(5) 0.2346(12) 0.078(6) Uani 0.5 1 d . . P H 2
H4 H -0.085673 0.276581 0.197138 0.094 Uiso 0.5 1 d R . P H 2
C5 C -0.0672(7) 0.2811(5) 0.3171(13) 0.078(6) Uani 0.5 1 d . . P H 2
H5 H -0.082759 0.258154 0.336112 0.093 Uiso 0.5 1 d R . P H 2
C19 C 0.0696(7) 0.3858(5) 0.7394(14) 0.096(7) Uani 0.5 1 d . . P G 2
H19A H 0.096155 0.399295 0.749861 0.144 Uiso 0.5 1 d R . P G 2
H19B H 0.073295 0.355775 0.740151 0.144 Uiso 0.5 1 d R . P G 2
H19C H 0.049755 0.393795 0.781971 0.144 Uiso 0.5 1 d R . P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zn01 O16 2.038(4) 9_566 ?
Zn01 O13 2.118(4) 9_566 ?
Zn01 O1 2.050(4) . ?
Zn01 O3 1.993(4) . ?
Zn01 O2 2.171(4) . ?
Ti02 Ti04 3.0973(11) . ?
Ti02 O10 1.945(3) . ?
Ti02 O6 1.959(3) 9_566 ?
Ti02 O12 2.050(3) . ?
Ti02 O9 1.801(3) . ?
Ti02 O17 2.102(3) . ?
Ti02 O18 1.879(3) . ?
Ti03 Ti04 3.1157(11) 9_566 ?
Ti03 O10 1.945(3) 9_566 ?
Ti03 O11 2.045(3) 9_566 ?
Ti03 O7 1.967(3) . ?
Ti03 O4 2.076(3) . ?
Ti03 O9 1.817(3) . ?
Ti03 O5 1.878(3) . ?
Ti04 O10 1.929(3) . ?
Ti04 O11 1.966(3) . ?
Ti04 O12 1.979(3) . ?
Ti04 O14 2.020(3) . ?
Ti04 O8 1.905(3) . ?
Ti04 O15 1.876(3) . ?
P005 O6 1.524(3) . ?
P005 O7 1.527(3) . ?
P005 O8 1.527(3) . ?
P005 C17 1.791(5) . ?
O11 C35 1.434(6) . ?
O12 C18 1.459(6) . ?
O4 C9 1.269(6) . ?
O14 C34 1.289(5) . ?
O5 C7 1.340(6) . ?
O17 C27 1.269(5) . ?
O15 C28 1.334(5) . ?
O18 C21 1.343(6) . ?
O16 C27 1.267(6) . ?
O13 C34 1.245(6) . ?
O1 H1A 0.8563 . ?
O1 H1B 0.8562 . ?
O3 C9 1.268(6) . ?
O2 H2 0.852(9) . ?
O2 C1 1.414(7) . ?
C34 C33 1.479(6) . ?
C28 C33 1.397(7) . ?
C28 C29 1.406(6) . ?
C33 C32 1.410(6) . ?
C27 C26 1.475(7) . ?
C26 C21 1.395(8) . ?
C26 C25 1.412(7) . ?
C21 C22 1.393(7) . ?
C17 C12 1.389(7) . ?
C17 C16 1.389(7) . ?
C9 C8 1.473(8) . ?
C32 H32 0.9297 . ?
C32 C31 1.372(7) . ?
C30 H30 0.9301 . ?
C30 C31 1.387(8) . ?
C30 C29 1.383(7) . ?
C31 H31 0.9300 . ?
C29 H29 0.9300 . ?
C7 C8 1.393(8) . ?
C7 C6 1.388(8) . ?
C22 H22 0.9303 . ?
C22 C23 1.401(8) . ?
C35 H35A 0.9699 . ?
C35 H35B 0.9706 . ?
C35 C36 1.483(8) . ?
C12 H12 0.9302 . ?
C12 C13 1.385(7) . ?
C16 H16 0.9297 . ?
C16 C15 1.384(7) . ?
C14 H14 0.9302 . ?
C14 C15 1.372(9) . ?
C14 C13 1.392(9) . ?
C8 C3 1.399(9) . ?
C15 H15 0.9297 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9702 . ?
C18 H18C 0.9708 . ?
C18 H18D 0.9694 . ?
C18 C20 1.455(13) . ?
C18 C19 1.535(17) . ?
C25 H25 0.9304 . ?
C25 C24 1.382(9) . ?
C23 H23 0.9298 . ?
C23 C24 1.376(10) . ?
C13 H13 0.9298 . ?
C24 H24 0.9307 . ?
C36 H36A 0.9602 . ?
C36 H36B 0.9603 . ?
C36 H36C 0.9593 . ?
C2 H2A 0.9603 . ?
C2 H2B 0.9603 . ?
C2 H2C 0.9599 . ?
C2 C1 1.450(11) . ?
C6 H6A 0.9302 . ?
C6 H6B 0.9305 . ?
C6 C11 1.365(19) . ?
C6 C5 1.503(17) . ?
C3 H3A 0.9299 . ?
C3 H3B 0.9301 . ?
C3 C10 1.49(2) . ?
C3 C4 1.42(2) . ?
C1 H1C 0.9702 . ?
C1 H1D 0.9695 . ?
C20 H20A 0.9595 . ?
C20 H20B 0.9597 . ?
C20 H20C 0.9610 . ?
C11 H11 0.9292 . ?
C11 C10 1.35(3) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.35(3) . ?
C5 H5 0.9301 . ?
C19 H19A 0.9597 . ?
C19 H19B 0.9599 . ?
C19 H19C 0.9599 . ?

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
O16 Zn01 O13 90.42(15) 9_566 9_566 ?
O16 Zn01 O1 91.21(17) 9_566 . ?
O16 Zn01 O2 86.55(18) 9_566 . ?
O13 Zn01 O2 173.83(15) 9_566 . ?
O1 Zn01 O13 94.26(15) . 9_566 ?
O1 Zn01 O2 91.19(17) . . ?
O3 Zn01 O16 170.30(14) . 9_566 ?
O3 Zn01 O13 91.01(16) . 9_566 ?
O3 Zn01 O1 98.25(18) . . ?
O3 Zn01 O2 91.09(19) . . ?
O10 Ti02 Ti04 36.73(9) . . ?
O10 Ti02 O6 89.18(13) . 9_566 ?
O10 Ti02 O12 75.56(13) . . ?
O10 Ti02 O17 82.11(13) . . ?
O6 Ti02 Ti04 125.87(10) 9_566 . ?
O6 Ti02 O12 163.84(14) 9_566 . ?
O6 Ti02 O17 84.44(13) 9_566 . ?
O12 Ti02 Ti04 38.91(9) . . ?
O12 Ti02 O17 88.17(13) . . ?
O9 Ti02 Ti04 95.89(10) . . ?
O9 Ti02 O10 99.09(14) . . ?
O9 Ti02 O6 94.65(14) . 9_566 ?
O9 Ti02 O12 93.01(13) . . ?
O9 Ti02 O17 178.50(14) . . ?
O9 Ti02 O18 96.63(15) . . ?
O17 Ti02 Ti04 85.61(10) . . ?
O18 Ti02 Ti04 129.21(11) . . ?
O18 Ti02 O10 160.00(14) . . ?
O18 Ti02 O6 101.82(14) . 9_566 ?
O18 Ti02 O12 91.38(14) . . ?
O18 Ti02 O17 82.40(14) . . ?
O10 Ti03 Ti04 36.28(9) 9_566 9_566 ?
O10 Ti03 O11 74.41(12) 9_566 9_566 ?
O10 Ti03 O7 88.62(13) 9_566 . ?
O10 Ti03 O4 84.48(13) 9_566 . ?
O11 Ti03 Ti04 38.13(9) 9_566 9_566 ?
O11 Ti03 O4 87.66(13) 9_566 . ?
O7 Ti03 Ti04 124.72(10) . 9_566 ?
O7 Ti03 O11 162.19(13) . 9_566 ?
O7 Ti03 O4 85.32(13) . . ?
O4 Ti03 Ti04 85.09(10) . 9_566 ?
O9 Ti03 Ti04 98.32(10) . 9_566 ?
O9 Ti03 O10 99.49(14) . 9_566 ?
O9 Ti03 O11 93.75(13) . 9_566 ?
O9 Ti03 O7 94.36(14) . . ?
O9 Ti03 O4 176.02(14) . . ?
O9 Ti03 O5 94.09(15) . . ?
O5 Ti03 Ti04 128.69(10) . 9_566 ?
O5 Ti03 O10 161.10(14) . 9_566 ?
O5 Ti03 O11 91.72(13) . 9_566 ?
O5 Ti03 O7 103.48(14) . . ?
O5 Ti03 O4 82.14(14) . . ?
Ti02 Ti04 Ti03 73.67(3) . 9_566 ?
O10 Ti04 Ti02 37.08(9) . . ?
O10 Ti04 Ti03 36.62(9) . 9_566 ?
O10 Ti04 O11 76.58(13) . . ?
O10 Ti04 O12 77.62(13) . . ?
O10 Ti04 O14 90.38(13) . . ?
O11 Ti04 Ti02 113.61(9) . . ?
O11 Ti04 Ti03 39.95(9) . 9_566 ?
O11 Ti04 O12 154.19(13) . . ?
O11 Ti04 O14 90.23(13) . . ?
O12 Ti04 Ti02 40.62(9) . . ?
O12 Ti04 Ti03 114.24(9) . 9_566 ?
O12 Ti04 O14 89.64(13) . . ?
O14 Ti04 Ti02 91.96(10) . . ?
O14 Ti04 Ti03 90.46(9) . 9_566 ?
O8 Ti04 Ti02 94.71(10) . . ?
O8 Ti04 Ti03 97.88(10) . 9_566 ?
O8 Ti04 O10 99.01(13) . . ?
O8 Ti04 O11 93.26(14) . . ?
O8 Ti04 O12 91.03(14) . . ?
O8 Ti04 O14 170.52(14) . . ?
O15 Ti04 Ti02 143.68(11) . . ?
O15 Ti04 Ti03 141.93(11) . 9_566 ?
O15 Ti04 O10 173.23(14) . . ?
O15 Ti04 O11 102.39(14) . . ?
O15 Ti04 O12 103.21(14) . . ?
O15 Ti04 O14 82.92(13) . . ?
O15 Ti04 O8 87.72(14) . . ?
O6 P005 O7 112.79(18) . . ?
O6 P005 O8 111.43(19) . . ?
O6 P005 C17 106.8(2) . . ?
O7 P005 O8 110.53(19) . . ?
O7 P005 C17 108.4(2) . . ?
O8 P005 C17 106.56(19) . . ?
Ti03 O10 Ti02 146.57(17) 9_566 . ?
Ti04 O10 Ti02 106.19(14) . . ?
Ti04 O10 Ti03 107.10(14) . 9_566 ?
P005 O6 Ti02 134.70(19) . 9_566 ?
Ti04 O11 Ti03 101.92(14) . 9_566 ?
C35 O11 Ti03 127.9(3) . 9_566 ?
C35 O11 Ti04 126.7(3) . . ?
P005 O7 Ti03 132.95(19) . . ?
Ti04 O12 Ti02 100.47(14) . . ?
C18 O12 Ti02 120.7(3) . . ?
C18 O12 Ti04 127.3(3) . . ?
C9 O4 Ti03 130.5(3) . . ?
C34 O14 Ti04 135.8(3) . . ?
Ti02 O9 Ti03 164.5(2) . . ?
C7 O5 Ti03 134.8(3) . . ?
C27 O17 Ti02 129.5(3) . . ?
P005 O8 Ti04 158.6(2) . . ?
C28 O15 Ti04 137.8(3) . . ?
C21 O18 Ti02 137.0(3) . . ?
C27 O16 Zn01 117.0(3) . 9_566 ?
C34 O13 Zn01 107.6(3) . 9_566 ?
Zn01 O1 H1A 109.7 . . ?
Zn01 O1 H1B 109.6 . . ?
H1A O1 H1B 104.1 . . ?
C9 O3 Zn01 114.3(3) . . ?
Zn01 O2 H2 128.3(16) . . ?
C1 O2 Zn01 123.8(6) . . ?
C1 O2 H2 107.1(16) . . ?
O14 C34 C33 119.7(4) . . ?
O13 C34 O14 119.2(4) . . ?
O13 C34 C33 121.1(4) . . ?
O15 C28 C33 122.2(4) . . ?
O15 C28 C29 117.9(4) . . ?
C33 C28 C29 119.9(4) . . ?
C28 C33 C34 121.3(4) . . ?
C28 C33 C32 119.0(4) . . ?
C32 C33 C34 119.7(4) . . ?
O17 C27 C26 120.2(4) . . ?
O16 C27 O17 120.1(5) . . ?
O16 C27 C26 119.7(4) . . ?
C21 C26 C27 121.5(4) . . ?
C21 C26 C25 119.4(5) . . ?
C25 C26 C27 119.0(5) . . ?
O18 C21 C26 122.3(4) . . ?
O18 C21 C22 117.6(5) . . ?
C22 C21 C26 120.1(5) . . ?
C12 C17 P005 119.9(4) . . ?
C12 C17 C16 119.6(4) . . ?
C16 C17 P005 120.5(4) . . ?
O4 C9 C8 120.3(5) . . ?
O3 C9 O4 120.7(5) . . ?
O3 C9 C8 119.0(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.5(5) . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.1 . . ?
O5 C7 C8 123.2(5) . . ?
O5 C7 C6 117.9(6) . . ?
C6 C7 C8 118.9(6) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(6) . . ?
C23 C22 H22 120.4 . . ?
O11 C35 H35A 109.3 . . ?
O11 C35 H35B 109.2 . . ?
O11 C35 C36 112.3(5) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.0 . . ?
C17 C12 H12 120.3 . . ?
C13 C12 C17 120.0(5) . . ?
C13 C12 H12 119.7 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.3(5) . . ?
C13 C14 H14 119.7 . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 C3 119.8(6) . . ?
C3 C8 C9 119.4(6) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
O12 C18 H18A 107.9 . . ?
O12 C18 H18B 108.0 . . ?
O12 C18 H18C 110.9 . . ?
O12 C18 H18D 110.8 . . ?
O12 C18 C19 105.0(8) . . ?
H18A C18 H18B 107.2 . . ?
H18C C18 H18D 108.9 . . ?
C20 C18 O12 117.3(6) . . ?
C20 C18 H18A 107.3 . . ?
C20 C18 H18B 108.8 . . ?
C19 C18 H18C 109.2 . . ?
C19 C18 H18D 112.0 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.1(6) . . ?
C24 C25 H25 120.3 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(6) . . ?
C24 C23 H23 119.5 . . ?
C12 C13 C14 119.8(6) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 120.1(6) . . ?
C23 C24 H24 120.4 . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.2 . . ?
C35 C36 H36C 109.3 . . ?
H36A C36 H36B 109.4 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H2A C2 H2B 109.4 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 108.8 . . ?
C1 C2 H2C 109.6 . . ?
C7 C6 H6A 120.0 . . ?
C7 C6 H6B 121.9 . . ?
C7 C6 C5 116.7(10) . . ?
C11 C6 C7 120.5(10) . . ?
C11 C6 H6A 119.5 . . ?
C5 C6 H6B 121.4 . . ?
C8 C3 H3A 123.8 . . ?
C8 C3 H3B 119.4 . . ?
C8 C3 C10 112.7(10) . . ?
C8 C3 C4 121.3(10) . . ?
C10 C3 H3A 123.5 . . ?
C4 C3 H3B 119.3 . . ?
O2 C1 C2 115.0(8) . . ?
O2 C1 H1C 108.5 . . ?
O2 C1 H1D 107.1 . . ?
C2 C1 H1C 108.4 . . ?
C2 C1 H1D 108.2 . . ?
H1C C1 H1D 109.5 . . ?
C18 C20 H20A 110.3 . . ?
C18 C20 H20B 108.9 . . ?
C18 C20 H20C 109.1 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C11 H11 121.3 . . ?
C10 C11 C6 117.7(15) . . ?
C10 C11 H11 121.0 . . ?
C3 C10 H10 119.3 . . ?
C11 C10 C3 121.4(13) . . ?
C11 C10 H10 119.3 . . ?
C3 C4 H4 122.4 . . ?
C5 C4 C3 115.8(12) . . ?
C5 C4 H4 121.8 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.6(15) . . ?
C4 C5 H5 118.9 . . ?
C18 C19 H19A 111.0 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 108.0 . . ?
H19A C19 H19B 109.4 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
