# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2118624'
loop_
_audit_author_name
_audit_author_address
'Weimin Xuan'
;Donghua University
China
;
_audit_update_record             
;
2022-01-11 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C158 H117 Cd4.517 N O64 Ti12.483, 2.5(C2 H3 N)'
_chemical_formula_sum            'C173 H119.50 Cd4.52 N8.50 O64 Ti12.48'
_chemical_formula_weight         4447.10
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   17.0921(6)
_cell_length_b                   20.7384(8)
_cell_length_c                   27.4498(10)
_cell_angle_alpha                96.4130(10)
_cell_angle_beta                 94.6680(10)
_cell_angle_gamma                107.9250(10)
_cell_volume                     9130.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             4441
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            68781
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.079
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21329
_reflns_number_total             31905
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       Apex3
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.986
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2211
_refine_ls_number_reflns         31905
_refine_ls_number_restraints     4608
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      0.986
_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)+(0.1277P)²+24.8113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{Cd4, Ti13}
{Cd1, Ti14}
3. Restrained distances
 C63-C64
 1.52 with sigma of 0.01
 C64-O37
 1.26 with sigma of 0.02
 C64-O36
 1.41 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C5 \\sim C6 \\sim C7: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C75 \\sim C76 \\sim C77: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C63 \\sim C64: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C162 \\sim C163 \\sim C169 \\sim C170: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
C65 \\sim C69 \\sim C68 \\sim C67 \\sim C66 \\sim C71: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(C17) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C161) \\sim Ueq,
Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C64) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cd1) = Uanis(Ti14)
Uanis(Cd4) = Uanis(Ti13)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Cd5')=1-FVAR(1)
 Sof(Cd5)=FVAR(1)
 Sof(Ti2')=1-FVAR(2)
 Sof(Ti2)=FVAR(2)
 Sof(O32')=1-FVAR(3)
 Sof(O32)=FVAR(3)
 Sof(Ti13)=1-FVAR(4)
 Sof(Cd4)=FVAR(4)
 Sof(Ti14)=1-FVAR(5)
 Sof(Cd1)=FVAR(5)
 Fixed Sof: N2(0.5) C162(0.5) C163(0.5) H16D(0.5) H16E(0.5) H16F(0.5) N4(0.5)
 C166(0.5) C167(0.5) H16J(0.5) H16K(0.5) H16L(0.5) N5(0.5) C169(0.5) C170(0.5)
 H17A(0.5) H17B(0.5) H17C(0.5)
7.a Riding coordinates:
 O7(H7)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7A), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C39(H39), C040(H040), C40(H40), C41(H41),
 C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
 C61(H61), C69(H69), C68(H68), C67(H67), C71(H71), C70(H70), C74(H74), C75(H75),
  C76(H76), C77(H77), C78(H78), C83(H83), C84(H84), C85(H85), C86(H86),
 C87(H87), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C97(H97), C98(H98),
  C100(H100), C101(H101), C102(H102), C108(H108), C107(H107), C106(H106),
 C105(H105), C109(H109), C112(H112), C113(H113), C114(H114), C115(H115),
 C116(H116), C119(H119), C120(H120), C121(H121), C122(H122), C123(H123),
 C126(H126), C127(H127), C128(H128), C129(H129), C130(H130), C133(H133),
 C134(H134), C135(H135), C136(H136), C137(H137), C141(H141), C142(H142),
 C143(H143), C144(H144), C145(H145), C148(H148), C149(H149), C150(H150),
 C151(H151), C152(H152), C155(H155), C156(H156), C157(H157), C158(H158)
7.c Fitted hexagon refined as free rotating group:
 C16(C17,C18,C19,C20,C21), C69(C68,C67,C66,C71,C70), C108(C107,C106,C105,C104,
 C109)
7.d Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C161(H16A,H16B,H16C), C163(H16D,H16E,H16F), C165(H16G,
 H16H,H16I), C167(H16J,H16K,H16L), C170(H17A,H17B,H17C)
;
_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
Cd1 Cd 0.39451(5) 0.44223(4) 0.59194(3) 0.0602(3) Uani 0.768(5) 1 d . U P A 1
Cd2 Cd 0.52363(4) 0.14255(3) 0.62897(2) 0.05506(19) Uani 1 1 d . . . . .
Cd3 Cd 0.68832(4) 0.18629(3) 0.73265(2) 0.05564(19) Uani 1 1 d . . . . .
Cd4 Cd 0.31596(4) 0.13469(3) 0.80045(3) 0.0480(3) Uani 0.749(5) 1 d . U P A 1
Cd5 Cd 0.43383(19) 0.33024(19) 0.80606(7) 0.0392(5) Uani 0.866(15) 1 d . U P A
1
Cd5' Cd 0.4586(15) 0.3538(13) 0.7969(7) 0.050(4) Uani 0.134(15) 1 d . U P A 2
Ti1 Ti 0.42514(9) 0.28071(8) 0.62779(5) 0.0485(4) Uani 1 1 d . U . . .
Ti2 Ti 0.51879(11) 0.41059(9) 0.70358(6) 0.0347(7) Uani 0.768(6) 1 d . U P A 1
Ti2' Ti 0.5668(4) 0.4500(3) 0.69213(19) 0.036(2) Uani 0.232(6) 1 d . U P A 2
Ti3 Ti 0.33269(9) 0.16412(7) 0.67141(6) 0.0491(4) Uani 1 1 d . U . . .
Ti4 Ti 0.50018(9) 0.18596(7) 0.76554(5) 0.0464(3) Uani 1 1 d . U . . .
Ti5 Ti 0.48481(9) 0.23411(6) 0.89270(5) 0.0417(3) Uani 1 1 d . U . . .
Ti6 Ti 0.66234(9) 0.20092(7) 0.85829(5) 0.0451(3) Uani 1 1 d . U . . .
Ti7 Ti 0.69316(9) 0.34742(6) 0.90298(5) 0.0407(3) Uani 1 1 d . U . . .
Ti8 Ti 0.77196(9) 0.34676(7) 0.80896(5) 0.0446(3) Uani 1 1 d . U . . .
Ti9 Ti 0.64683(9) 0.45296(7) 0.81812(5) 0.0435(3) Uani 1 1 d . U . . .
Ti10 Ti 0.33421(10) 0.35081(8) 0.69452(6) 0.0573(4) Uani 1 1 d . U . . .
Ti11 Ti 0.59438(9) 0.30265(7) 0.72401(5) 0.0451(3) Uani 1 1 d . U . . .
Ti12 Ti 0.53081(9) 0.40828(6) 0.91249(5) 0.0395(3) Uani 1 1 d . U . . .
O1 O 0.4288(5) 0.3761(4) 0.5302(3) 0.084(2) Uani 1 1 d . U . . .
O2 O 0.2572(5) 0.3808(5) 0.5760(3) 0.099(2) Uani 1 1 d . U . . .
O3 O 0.5284(5) 0.5095(4) 0.6054(3) 0.086(2) Uani 1 1 d . U . . .
O4 O 0.3673(6) 0.5120(4) 0.6542(3) 0.094(2) Uani 1 1 d . U . . .
O5 O 0.4855(4) 0.3115(3) 0.5728(2) 0.0656(16) Uani 1 1 d . U . . .
O6 O 0.4670(5) 0.1061(5) 0.5473(3) 0.100(3) Uani 1 1 d . U . . .
O7 O 0.5605(6) 0.0833(5) 0.5025(3) 0.110(3) Uani 1 1 d . U . . .
H7 H 0.584131 0.084572 0.529965 0.165 Uiso 1 1 d R U . . .
O8 O 0.3276(4) 0.2478(3) 0.5740(2) 0.0594(14) Uani 1 1 d . U . . .
O9 O 0.2561(4) 0.1523(3) 0.6022(2) 0.0622(15) Uani 1 1 d . U . . .
O10 O 0.2384(4) 0.3277(4) 0.6425(2) 0.0715(17) Uani 1 1 d . U . . .
O11 O 0.4139(4) 0.3770(3) 0.6492(2) 0.0584(14) Uani 1 1 d . U . . .
O12 O 0.5826(4) 0.4528(3) 0.6551(3) 0.0698(17) Uani 1 1 d . U . . .
O13 O 0.3187(4) 0.4411(3) 0.7079(2) 0.0674(16) Uani 1 1 d . U . . .
O14 O 0.5325(4) 0.5085(3) 0.7287(2) 0.0651(15) Uani 1 1 d . U . . .
O15 O 0.6217(4) 0.5367(3) 0.7971(2) 0.0496(13) Uani 1 1 d . U . . .
O16 O 0.6065(3) 0.4044(2) 0.75049(19) 0.0458(12) Uani 1 1 d . U . . .
O17 O 0.4304(3) 0.3830(3) 0.7402(2) 0.0539(13) Uani 1 1 d . U . . .
O18 O 0.6670(4) 0.3106(4) 0.6689(2) 0.0658(16) Uani 1 1 d . U . . .
O19 O 0.4220(3) 0.1931(3) 0.63227(18) 0.0465(12) Uani 1 1 d . U . . .
O20 O 0.6111(4) 0.2304(4) 0.6012(3) 0.079(2) Uani 1 1 d . U . . .
O21 O 0.5190(3) 0.3220(3) 0.67626(18) 0.0443(12) Uani 1 1 d . U . . .
O22 O 0.5528(3) 0.4233(2) 0.84460(18) 0.0407(11) Uani 1 1 d . U . . .
O23 O 0.6939(3) 0.3014(3) 0.75982(19) 0.0457(12) Uani 1 1 d . U . . .
O24 O 0.7608(4) 0.5064(3) 0.7952(2) 0.0539(14) Uani 1 1 d . U . . .
O25 O 0.8122(3) 0.4238(3) 0.7686(2) 0.0537(14) Uani 1 1 d . U . . .
O26 O 0.8141(4) 0.2403(3) 0.7111(2) 0.0684(17) Uani 1 1 d . U . . .
O27 O 0.8516(3) 0.3034(3) 0.7850(2) 0.0555(14) Uani 1 1 d . U . . .
O28 O 0.6425(4) 0.1237(4) 0.6581(2) 0.0759(19) Uani 1 1 d . U . . .
O29 O 0.6577(7) 0.0934(5) 0.5815(3) 0.128(4) Uani 1 1 d . U . . .
O30 O 0.5580(3) 0.2039(3) 0.70909(19) 0.0483(12) Uani 1 1 d . U . . .
O31 O 0.3916(3) 0.1669(3) 0.7294(2) 0.0516(13) Uani 1 1 d . U . . .
O32 O 0.2616(4) 0.3113(3) 0.7438(2) 0.0358(18) Uani 0.706(12) 1 d . U P A 1
O32' O 0.2697(9) 0.2596(9) 0.7244(6) 0.041(4) Uani 0.294(12) 1 d . U P A 2
O33 O 0.3079(4) 0.2482(3) 0.7932(2) 0.0590(14) Uani 1 1 d . U . . .
O34 O 0.3141(4) 0.0662(3) 0.6518(2) 0.0725(18) Uani 1 1 d . U . . .
O35 O 0.4372(6) 0.0429(3) 0.6453(3) 0.088(2) Uani 1 1 d . U . . .
O36 O 0.2231(4) 0.1426(3) 0.6962(2) 0.0697(16) Uani 1 1 d D U . . .
O37 O 0.1935(4) 0.0803(4) 0.7566(3) 0.0794(18) Uani 1 1 d D U . . .
O38 O 0.5245(3) 0.2818(2) 0.77230(18) 0.0410(11) Uani 1 1 d . U . . .
O39 O 0.6089(3) 0.1857(3) 0.7992(2) 0.0484(12) Uani 1 1 d . U . . .
O40 O 0.4524(3) 0.1905(2) 0.82903(19) 0.0454(12) Uani 1 1 d . U . . .
O41 O 0.3519(4) 0.0393(3) 0.7939(3) 0.0769(19) Uani 1 1 d . U . . .
O42 O 0.4719(4) 0.0838(3) 0.7615(2) 0.0623(15) Uani 1 1 d . U . . .
O43 O 0.7239(5) 0.1032(3) 0.7622(3) 0.0759(19) Uani 1 1 d . U . . .
O44 O 0.7405(4) 0.1512(3) 0.8413(2) 0.0587(15) Uani 1 1 d . U . . .
O45 O 0.3544(4) 0.3908(3) 0.8397(2) 0.0588(15) Uani 1 1 d . U . . .
O46 O 0.4333(3) 0.4396(2) 0.91089(18) 0.0427(11) Uani 1 1 d . U . . .
O47 O 0.6978(3) 0.5223(2) 0.88210(19) 0.0461(12) Uani 1 1 d . U . . .
O48 O 0.5968(3) 0.5072(2) 0.93177(18) 0.0437(12) Uani 1 1 d . U . . .
O49 O 0.6318(3) 0.3929(2) 0.92843(17) 0.0398(11) Uani 1 1 d . U . . .
O50 O 0.5058(3) 0.3815(2) 0.97859(18) 0.0417(11) Uani 1 1 d . U . . .
O51 O 0.5151(3) 0.2753(2) 0.96867(19) 0.0465(12) Uani 1 1 d . U . . .
O52 O 0.7249(3) 0.3114(2) 0.96362(19) 0.0460(12) Uani 1 1 d . U . . .
O53 O 0.7168(4) 0.2049(3) 0.9319(2) 0.0531(13) Uani 1 1 d . U . . .
O54 O 0.4908(4) 0.1466(2) 0.9194(2) 0.0507(13) Uani 1 1 d . U . . .
O55 O 0.5823(4) 0.1167(2) 0.8773(2) 0.0514(13) Uani 1 1 d . U . . .
O56 O 0.3680(4) 0.2029(3) 0.9107(2) 0.0522(13) Uani 1 1 d . U . . .
O57 O 0.2691(5) 0.1119(4) 0.8725(3) 0.083(2) Uani 1 1 d . U . . .
O58 O 0.4737(3) 0.3179(2) 0.88323(18) 0.0417(11) Uani 1 1 d . U . . .
O60 O 0.6020(3) 0.2595(2) 0.88722(18) 0.0431(11) Uani 1 1 d . U . . .
O61 O 0.7443(3) 0.2883(2) 0.85781(19) 0.0435(12) Uani 1 1 d . U . . .
O62 O 0.6989(3) 0.3908(2) 0.84154(18) 0.0413(11) Uani 1 1 d . U . . .
O63 O 0.8698(3) 0.4154(3) 0.8590(2) 0.0543(14) Uani 1 1 d . U . . .
O64 O 0.3437(3) 0.2603(3) 0.67499(19) 0.0458(12) Uani 1 1 d . U . . .
O65 O 0.8053(3) 0.4193(3) 0.92548(19) 0.0474(12) Uani 1 1 d . U . . .
N1 N 0.3591(8) 0.5077(6) 0.5379(4) 0.109(3) Uani 1 1 d . U . . .
C1 C 0.3338(7) 0.4971(5) 0.6916(4) 0.070(2) Uani 1 1 d . U . . .
C2 C 0.3077(7) 0.5520(5) 0.7211(4) 0.070(2) Uani 1 1 d . U . . .
C3 C 0.2842(7) 0.5438(5) 0.7669(4) 0.078(3) Uani 1 1 d . U . . .
H3 H 0.285680 0.505503 0.781194 0.094 Uiso 1 1 calc R U . . .
C4 C 0.2582(9) 0.5938(6) 0.7917(5) 0.101(4) Uani 1 1 d . U . . .
H4 H 0.245199 0.591048 0.823846 0.121 Uiso 1 1 calc R U . . .
C5 C 0.2516(10) 0.6481(7) 0.7681(5) 0.113(3) Uani 1 1 d . U . . .
H5 H 0.229253 0.679138 0.783923 0.135 Uiso 1 1 calc R U . . .
C6 C 0.2757(10) 0.6576(7) 0.7243(5) 0.113(3) Uani 1 1 d . U . . .
H6 H 0.270850 0.694867 0.709817 0.135 Uiso 1 1 calc R U . . .
C7 C 0.3088(10) 0.6106(6) 0.6999(5) 0.112(3) Uani 1 1 d . U . . .
H7A H 0.330834 0.618174 0.670414 0.135 Uiso 1 1 calc R U . . .
C8 C 0.5822(6) 0.5525(5) 0.7637(3) 0.059(2) Uani 1 1 d . U . . .
C9 C 0.5951(7) 0.6256(5) 0.7617(4) 0.071(2) Uani 1 1 d . U . . .
C10 C 0.5538(9) 0.6475(6) 0.7261(5) 0.093(3) Uani 1 1 d . U . . .
H10 H 0.516260 0.615066 0.702105 0.112 Uiso 1 1 calc R U . . .
C11 C 0.5652(11) 0.7167(7) 0.7240(6) 0.122(5) Uani 1 1 d . U . . .
H11 H 0.535255 0.731522 0.700346 0.147 Uiso 1 1 calc R U . . .
C12 C 0.6291(11) 0.7648(7) 0.7624(6) 0.126(5) Uani 1 1 d . U . . .
H12 H 0.642380 0.811510 0.761257 0.151 Uiso 1 1 calc R U . . .
C13 C 0.6693(10) 0.7436(7) 0.7993(7) 0.122(5) Uani 1 1 d . U . . .
H13 H 0.705049 0.774395 0.824878 0.146 Uiso 1 1 calc R U . . .
C14 C 0.6532(8) 0.6721(5) 0.7963(5) 0.087(3) Uani 1 1 d . U . . .
H14 H 0.683569 0.655946 0.818838 0.105 Uiso 1 1 calc R U . . .
C15 C 0.2127(7) 0.3374(6) 0.6007(4) 0.073(2) Uani 1 1 d . U . . .
C16 C 0.1289(4) 0.2965(4) 0.5784(3) 0.088(3) Uani 1 1 d G U . . .
C17 C 0.0933(6) 0.3118(5) 0.5357(3) 0.110(4) Uani 1 1 d G U . . .
H17 H 0.123895 0.346924 0.519883 0.133 Uiso 1 1 calc R U . . .
C18 C 0.0120(6) 0.2746(6) 0.5165(3) 0.144(5) Uani 1 1 d G U . . .
H18 H -0.011771 0.284843 0.487944 0.173 Uiso 1 1 calc R U . . .
C19 C -0.0337(4) 0.2221(6) 0.5401(4) 0.142(5) Uani 1 1 d G U . . .
H19 H -0.088083 0.197204 0.527326 0.171 Uiso 1 1 calc R U . . .
C20 C 0.0019(6) 0.2068(5) 0.5829(4) 0.147(5) Uani 1 1 d G U . . .
H20 H -0.028730 0.171643 0.598645 0.177 Uiso 1 1 calc R U . . .
C21 C 0.0831(6) 0.2440(5) 0.6020(3) 0.105(4) Uani 1 1 d G U . . .
H21 H 0.106936 0.233723 0.630585 0.126 Uiso 1 1 calc R U . . .
C22 C 0.2483(6) 0.2653(5) 0.7727(3) 0.0577(19) Uani 1 1 d . U . . .
C23 C 0.5024(8) 0.3125(6) 0.4880(4) 0.082(3) Uani 1 1 d . U . . .
C24 C 0.4966(9) 0.3405(7) 0.4456(5) 0.103(3) Uani 1 1 d . U . . .
H24 H 0.469519 0.373000 0.444704 0.124 Uiso 1 1 calc R U . . .
C25 C 0.5283(10) 0.3228(9) 0.4056(6) 0.127(4) Uani 1 1 d . U . . .
H25 H 0.522492 0.342633 0.377341 0.152 Uiso 1 1 calc R U . . .
C26 C 0.5691(13) 0.2761(10) 0.4054(5) 0.146(6) Uani 1 1 d . U . . .
H26 H 0.589292 0.262576 0.376930 0.175 Uiso 1 1 calc R U . . .
C27 C 0.5804(11) 0.2484(8) 0.4486(5) 0.129(5) Uani 1 1 d . U . . .
H27 H 0.610051 0.217712 0.449712 0.155 Uiso 1 1 calc R U . . .
C28 C 0.5455(8) 0.2684(6) 0.4909(4) 0.087(3) Uani 1 1 d . U . . .
H28 H 0.552488 0.251001 0.520122 0.105 Uiso 1 1 calc R U . . .
C29 C 0.3661(5) 0.4259(4) 0.8800(3) 0.0446(17) Uani 1 1 d . U . . .
C30 C 0.3028(5) 0.4563(4) 0.8964(3) 0.0507(18) Uani 1 1 d . U . . .
C31 C 0.2262(6) 0.4373(6) 0.8682(4) 0.071(3) Uani 1 1 d . U . . .
H31 H 0.215004 0.406067 0.839462 0.085 Uiso 1 1 calc R U . . .
C32 C 0.1667(7) 0.4647(6) 0.8830(4) 0.083(3) Uani 1 1 d . U . . .
H32 H 0.114597 0.450507 0.864716 0.100 Uiso 1 1 calc R U . . .
C33 C 0.1830(7) 0.5126(6) 0.9243(4) 0.084(3) Uani 1 1 d . U . . .
H33 H 0.144432 0.534160 0.932241 0.101 Uiso 1 1 calc R U . . .
C34 C 0.0254(8) 0.0207(6) 0.7155(5) 0.102(4) Uani 1 1 d . U . . .
H34 H 0.039647 0.012071 0.746959 0.122 Uiso 1 1 calc R U . . .
C35 C 0.3170(6) 0.4996(4) 0.9400(3) 0.0524(19) Uani 1 1 d . U . . .
H35 H 0.366641 0.509831 0.960482 0.063 Uiso 1 1 calc R U . . .
C36 C 0.2568(6) 0.5284(5) 0.9536(3) 0.065(2) Uani 1 1 d . U . . .
H36 H 0.266908 0.558522 0.982825 0.078 Uiso 1 1 calc R U . . .
C38 C 0.1623(6) 0.2343(5) 0.7831(4) 0.068(2) Uani 1 1 d . U . . .
C39 C 0.0959(7) 0.2310(6) 0.7511(5) 0.093(3) Uani 1 1 d . U . . .
H39 H 0.105642 0.253163 0.723524 0.112 Uiso 1 1 calc R U . . .
C040 C 1.0807(7) 0.4100(7) 0.7439(5) 0.095(4) Uani 1 1 d . U . . .
H040 H 1.124745 0.436972 0.766950 0.114 Uiso 1 1 calc R U . . .
C40 C 0.0166(7) 0.1975(7) 0.7568(6) 0.099(3) Uani 1 1 d . U . . .
H40 H -0.026847 0.195307 0.733340 0.119 Uiso 1 1 calc R U . . .
C41 C 0.0026(10) 0.1671(8) 0.7980(7) 0.117(4) Uani 1 1 d . U . . .
H41 H -0.051744 0.145043 0.803104 0.140 Uiso 1 1 calc R U . . .
C42 C 0.0662(9) 0.1678(8) 0.8326(6) 0.119(4) Uani 1 1 d . U . . .
H42 H 0.056167 0.146613 0.860652 0.143 Uiso 1 1 calc R U . . .
C43 C 0.1457(8) 0.2019(6) 0.8234(5) 0.094(3) Uani 1 1 d . U . . .
H43 H 0.189995 0.202625 0.845750 0.113 Uiso 1 1 calc R U . . .
C44 C 0.2675(6) 0.1923(5) 0.5698(3) 0.062(2) Uani 1 1 d . U . . .
C45 C 0.2074(7) 0.1726(6) 0.5253(4) 0.072(2) Uani 1 1 d . U . . .
C46 C 0.1404(8) 0.1161(7) 0.5188(5) 0.105(4) Uani 1 1 d . U . . .
H46 H 0.132847 0.086324 0.542186 0.126 Uiso 1 1 calc R U . . .
C47 C 0.0810(11) 0.1019(9) 0.4762(6) 0.138(6) Uani 1 1 d . U . . .
H47 H 0.032515 0.064937 0.472937 0.165 Uiso 1 1 calc R U . . .
C48 C 0.0961(10) 0.1432(8) 0.4399(5) 0.117(4) Uani 1 1 d . U . . .
H48 H 0.060367 0.131666 0.410635 0.140 Uiso 1 1 calc R U . . .
C49 C 0.1617(9) 0.1998(8) 0.4466(4) 0.108(4) Uani 1 1 d . U . . .
H49 H 0.168736 0.229712 0.423296 0.129 Uiso 1 1 calc R U . . .
C50 C 0.2199(8) 0.2143(7) 0.4883(4) 0.086(3) Uani 1 1 d . U . . .
H50 H 0.267396 0.252209 0.491549 0.104 Uiso 1 1 calc R U . . .
C51 C 0.4891(8) 0.0934(6) 0.5070(4) 0.087(3) Uani 1 1 d . U . . .
C52 C 0.4403(8) 0.0908(7) 0.4602(5) 0.098(4) Uani 1 1 d . U . . .
C53 C 0.4576(10) 0.0625(7) 0.4152(5) 0.114(4) Uani 1 1 d . U . . .
H53 H 0.500107 0.043285 0.415429 0.136 Uiso 1 1 calc R U . . .
C54 C 0.4157(11) 0.0619(9) 0.3722(5) 0.127(5) Uani 1 1 d . U . . .
H54 H 0.427121 0.040857 0.343162 0.152 Uiso 1 1 calc R U . . .
C55 C 0.0670(8) 0.0740(7) 0.6449(5) 0.097(4) Uani 1 1 d . U . . .
H55 H 0.107259 0.100731 0.628198 0.117 Uiso 1 1 calc R U . . .
C56 C 0.3326(11) 0.1194(9) 0.4115(6) 0.139(6) Uani 1 1 d . U . . .
H56 H 0.290280 0.138832 0.410695 0.167 Uiso 1 1 calc R U . . .
C57 C 0.3773(10) 0.1172(9) 0.4593(6) 0.123(4) Uani 1 1 d . U . . .
H57 H 0.362176 0.133977 0.488704 0.148 Uiso 1 1 calc R U . . .
C58 C -0.0139(9) 0.0418(8) 0.6219(6) 0.124(5) Uani 1 1 d . U . . .
H58 H -0.028351 0.047938 0.589720 0.148 Uiso 1 1 calc R U . . .
C59 C -0.0531(10) -0.0090(8) 0.6917(7) 0.127(5) Uani 1 1 d . U . . .
H59 H -0.093166 -0.036671 0.707997 0.153 Uiso 1 1 calc R U . . .
C60 C -0.0734(9) 0.0002(8) 0.6472(7) 0.123(5) Uani 1 1 d . U . . .
H60 H -0.127382 -0.020767 0.632018 0.148 Uiso 1 1 calc R U . . .
C61 C 0.3522(13) 0.0943(11) 0.3710(7) 0.158(6) Uani 1 1 d . U . . .
H61 H 0.325305 0.097046 0.340843 0.190 Uiso 1 1 calc R U . . .
C63 C 0.0849(6) 0.0656(4) 0.6905(4) 0.0705(17) Uani 1 1 d D U . . .
C64 C 0.1571(6) 0.0939(4) 0.7202(3) 0.0697(17) Uani 1 1 d D U . . .
C65 C 0.3590(12) 0.0267(8) 0.6507(7) 0.138(2) Uani 1 1 d . U . . .
C69 C 0.2336(7) -0.1752(4) 0.6777(5) 0.144(2) Uani 1 1 d G U . . .
H69 H 0.206844 -0.218838 0.684808 0.172 Uiso 1 1 calc R U . . .
C68 C 0.3133(7) -0.1594(5) 0.6643(5) 0.142(2) Uani 1 1 d G U . . .
H68 H 0.339888 -0.192432 0.662471 0.171 Uiso 1 1 calc R U . . .
C67 C 0.3534(6) -0.0942(5) 0.6537(5) 0.141(2) Uani 1 1 d G U . . .
H67 H 0.406711 -0.083632 0.644731 0.169 Uiso 1 1 calc R U . . .
C66 C 0.3137(7) -0.0449(4) 0.6564(5) 0.139(2) Uani 1 1 d G U . . .
C71 C 0.2340(7) -0.0607(5) 0.6698(5) 0.140(2) Uani 1 1 d G U . . .
H71 H 0.207447 -0.027641 0.671666 0.168 Uiso 1 1 calc R U . . .
C70 C 0.1940(6) -0.1259(6) 0.6805(5) 0.170(5) Uani 1 1 d G U . . .
H70 H 0.140622 -0.136441 0.689406 0.204 Uiso 1 1 calc R U . . .
C72 C 0.4169(6) 0.0348(5) 0.7786(3) 0.061(2) Uani 1 1 d . U . . .
C73 C 0.4370(7) -0.0303(5) 0.7784(4) 0.075(3) Uani 1 1 d . U . . .
C74 C 0.3779(9) -0.0879(5) 0.7926(5) 0.098(4) Uani 1 1 d . U . . .
H74 H 0.327530 -0.085233 0.801634 0.118 Uiso 1 1 calc R U . . .
C75 C 0.3974(11) -0.1481(7) 0.7926(6) 0.128(3) Uani 1 1 d . U . . .
H75 H 0.361530 -0.185170 0.804197 0.153 Uiso 1 1 calc R U . . .
C76 C 0.4658(11) -0.1539(7) 0.7765(6) 0.127(3) Uani 1 1 d . U . . .
H76 H 0.475240 -0.195875 0.774264 0.153 Uiso 1 1 calc R U . . .
C77 C 0.5244(11) -0.0975(6) 0.7626(6) 0.127(3) Uani 1 1 d . U . . .
H77 H 0.574727 -0.100825 0.754108 0.153 Uiso 1 1 calc R U . . .
C78 C 0.5072(8) -0.0369(5) 0.7616(5) 0.093(4) Uani 1 1 d . U . . .
H78 H 0.543475 -0.000618 0.749423 0.112 Uiso 1 1 calc R U . . .
C79 C 0.6820(8) 0.1040(6) 0.6246(4) 0.087(3) Uani 1 1 d . U . . .
C80 C 0.7647(8) 0.0952(8) 0.6425(5) 0.119(5) Uani 1 1 d . U . . .
H80A H 0.804758 0.139282 0.654139 0.179 Uiso 1 1 calc R U . . .
H80B H 0.783828 0.072740 0.615646 0.179 Uiso 1 1 calc R U . . .
H80C H 0.757477 0.067904 0.668848 0.179 Uiso 1 1 calc R U . . .
C81 C 0.7454(6) 0.1042(4) 0.8067(4) 0.062(2) Uani 1 1 d . U . . .
C82 C 0.7805(7) 0.0537(5) 0.8230(4) 0.077(3) Uani 1 1 d . U . . .
C83 C 0.7839(8) -0.0011(5) 0.7893(5) 0.093(4) Uani 1 1 d . U . . .
H83 H 0.762024 -0.006870 0.756358 0.112 Uiso 1 1 calc R U . . .
C84 C 0.8212(12) -0.0469(8) 0.8068(7) 0.141(6) Uani 1 1 d . U . . .
H84 H 0.814743 -0.087483 0.786236 0.169 Uiso 1 1 calc R U . . .
C85 C 0.8659(14) -0.0360(10) 0.8515(8) 0.165(7) Uani 1 1 d . U . . .
H85 H 0.896354 -0.064224 0.859902 0.198 Uiso 1 1 calc R U . . .
C86 C 0.8643(12) 0.0187(9) 0.8841(7) 0.139(5) Uani 1 1 d . U . . .
H86 H 0.893950 0.027748 0.915429 0.167 Uiso 1 1 calc R U . . .
C87 C 0.8176(10) 0.0618(7) 0.8705(6) 0.113(4) Uani 1 1 d . U . . .
H87 H 0.812383 0.095668 0.894057 0.135 Uiso 1 1 calc R U . . .
C88 C 0.7286(5) 0.2512(4) 0.9680(3) 0.0477(17) Uani 1 1 d . U . . .
C89 C 0.7493(5) 0.2374(4) 1.0178(3) 0.0552(19) Uani 1 1 d . U . . .
C90 C 0.7802(7) 0.1845(5) 1.0250(4) 0.073(3) Uani 1 1 d . U . . .
H90 H 0.786134 0.156588 0.997550 0.088 Uiso 1 1 calc R U . . .
C91 C 0.8022(9) 0.1718(6) 1.0706(5) 0.104(4) Uani 1 1 d . U . . .
H91 H 0.825328 0.137347 1.074663 0.125 Uiso 1 1 calc R U . . .
C92 C 0.7886(10) 0.2130(7) 1.1120(5) 0.106(4) Uani 1 1 d . U . . .
H92 H 0.801938 0.204560 1.143681 0.127 Uiso 1 1 calc R U . . .
C93 C 0.7562(9) 0.2649(7) 1.1061(4) 0.098(4) Uani 1 1 d . U . . .
H93 H 0.746442 0.290943 1.133380 0.117 Uiso 1 1 calc R U . . .
C94 C 0.7381(7) 0.2777(5) 1.0585(3) 0.069(2) Uani 1 1 d . U . . .
H94 H 0.718313 0.313916 1.054068 0.083 Uiso 1 1 calc R U . . .
C95 C 0.5250(5) 0.1038(4) 0.9043(3) 0.0480(17) Uani 1 1 d . U . . .
C96 C 0.4941(6) 0.0341(4) 0.9189(4) 0.060(2) Uani 1 1 d . U . . .
C97 C 0.5326(7) -0.0137(4) 0.9047(4) 0.072(3) Uani 1 1 d . U . . .
H97 H 0.576328 -0.002798 0.885765 0.087 Uiso 1 1 calc R U . . .
C98 C 0.5044(9) -0.0783(5) 0.9191(5) 0.096(4) Uani 1 1 d . U . . .
H98 H 0.530349 -0.110582 0.910484 0.116 Uiso 1 1 calc R U . . .
C100 C 0.4397(10) -0.0943(6) 0.9457(6) 0.113(5) Uani 1 1 d . U . . .
H100 H 0.420342 -0.137956 0.954485 0.136 Uiso 1 1 calc R U . . .
C101 C 0.4017(9) -0.0456(5) 0.9600(5) 0.102(4) Uani 1 1 d . U . . .
H101 H 0.357081 -0.056475 0.978272 0.122 Uiso 1 1 calc R U . . .
C102 C 0.4313(7) 0.0186(5) 0.9466(4) 0.082(3) Uani 1 1 d . U . . .
H102 H 0.407526 0.051749 0.956817 0.099 Uiso 1 1 calc R U . . .
C103 C 0.3071(7) 0.1493(5) 0.9109(4) 0.072(3) Uani 1 1 d . U . . .
C108 C 0.3197(8) 0.1515(6) 1.0484(3) 0.160(6) Uani 1 1 d G U . . .
H108 H 0.343983 0.182202 1.076959 0.192 Uiso 1 1 calc R U . . .
C107 C 0.2758(8) 0.0838(6) 1.0517(3) 0.166(6) Uani 1 1 d G U . . .
H107 H 0.270665 0.069248 1.082426 0.199 Uiso 1 1 calc R U . . .
C106 C 0.2395(7) 0.0380(4) 1.0090(4) 0.154(6) Uani 1 1 d G U . . .
H106 H 0.210098 -0.007286 1.011168 0.185 Uiso 1 1 calc R U . . .
C105 C 0.2471(7) 0.0598(4) 0.9630(3) 0.132(5) Uani 1 1 d G U . . .
H105 H 0.222850 0.029133 0.934442 0.159 Uiso 1 1 calc R U . . .
C104 C 0.2911(7) 0.1275(5) 0.9597(3) 0.109(4) Uani 1 1 d G U . . .
C109 C 0.3273(7) 0.1733(4) 1.0024(4) 0.130(5) Uani 1 1 d G U . . .
H109 H 0.356734 0.218622 1.000232 0.155 Uiso 1 1 calc R U . . .
C110 C 0.5127(5) 0.3277(4) 0.9952(3) 0.0425(16) Uani 1 1 d . U . . .
C111 C 0.5157(5) 0.3284(4) 1.0491(3) 0.0476(17) Uani 1 1 d . U . . .
C112 C 0.5307(6) 0.2735(4) 1.0693(3) 0.063(2) Uani 1 1 d . U . . .
H112 H 0.536459 0.236798 1.048901 0.075 Uiso 1 1 calc R U . . .
C113 C 0.5367(7) 0.2747(5) 1.1202(4) 0.072(3) Uani 1 1 d . U . . .
H113 H 0.545766 0.238130 1.133811 0.086 Uiso 1 1 calc R U . . .
C114 C 0.5294(7) 0.3296(5) 1.1508(4) 0.072(3) Uani 1 1 d . U . . .
H114 H 0.533765 0.330186 1.184871 0.087 Uiso 1 1 calc R U . . .
C115 C 0.5156(7) 0.3837(5) 1.1302(3) 0.070(3) Uani 1 1 d . U . . .
H115 H 0.510327 0.420685 1.150556 0.084 Uiso 1 1 calc R U . . .
C116 C 0.5095(5) 0.3833(4) 1.0802(3) 0.0524(19) Uani 1 1 d . U . . .
H116 H 0.501156 0.420386 1.066983 0.063 Uiso 1 1 calc R U . . .
C117 C 0.8643(5) 0.4432(4) 0.9007(3) 0.0468(17) Uani 1 1 d . U . . .
C118 C 0.9275(5) 0.5092(4) 0.9209(4) 0.058(2) Uani 1 1 d . U . . .
C119 C 0.9307(8) 0.5371(6) 0.9686(5) 0.100(4) Uani 1 1 d . U . . .
H119 H 0.895638 0.513821 0.989590 0.120 Uiso 1 1 calc R U . . .
C120 C 0.9882(10) 0.6017(7) 0.9851(6) 0.137(6) Uani 1 1 d . U . . .
H120 H 0.988796 0.622747 1.016901 0.164 Uiso 1 1 calc R U . . .
C121 C 1.0418(8) 0.6337(6) 0.9567(6) 0.111(4) Uani 1 1 d . U . . .
H121 H 1.083042 0.674470 0.969729 0.134 Uiso 1 1 calc R U . . .
C122 C 1.0369(7) 0.6082(6) 0.9105(6) 0.096(3) Uani 1 1 d . U . . .
H122 H 1.070980 0.633668 0.889958 0.115 Uiso 1 1 calc R U . . .
C123 C 0.9822(6) 0.5441(5) 0.8912(4) 0.072(2) Uani 1 1 d . U . . .
H123 H 0.982424 0.524964 0.858925 0.086 Uiso 1 1 calc R U . . .
C124 C 0.8137(5) 0.4867(4) 0.7756(3) 0.0523(18) Uani 1 1 d . U . . .
C125 C 0.8865(6) 0.5383(5) 0.7611(4) 0.067(2) Uani 1 1 d . U . . .
C126 C 0.9445(6) 0.5185(6) 0.7372(5) 0.087(3) Uani 1 1 d . U . . .
H126 H 0.938203 0.472366 0.728676 0.104 Uiso 1 1 calc R U . . .
C127 C 1.0146(8) 0.5702(7) 0.7258(6) 0.112(4) Uani 1 1 d . U . . .
H127 H 1.054786 0.557582 0.709900 0.135 Uiso 1 1 calc R U . . .
C128 C 1.0234(8) 0.6351(7) 0.7373(6) 0.116(5) Uani 1 1 d . U . . .
H128 H 1.069856 0.668047 0.729830 0.139 Uiso 1 1 calc R U . . .
C129 C 0.9649(8) 0.6550(6) 0.7603(6) 0.110(4) Uani 1 1 d . U . . .
H129 H 0.972050 0.701410 0.767780 0.132 Uiso 1 1 calc R U . . .
C130 C 0.8954(7) 0.6077(5) 0.7726(5) 0.092(4) Uani 1 1 d . U . . .
H130 H 0.855742 0.621732 0.788122 0.110 Uiso 1 1 calc R U . . .
C131 C 0.6678(5) 0.5400(4) 0.9196(3) 0.0438(16) Uani 1 1 d . U . . .
C132 C 0.7182(5) 0.6020(4) 0.9536(3) 0.0491(17) Uani 1 1 d . U . . .
C133 C 0.7992(6) 0.6355(5) 0.9474(4) 0.079(3) Uani 1 1 d . U . . .
H133 H 0.821197 0.620689 0.920052 0.094 Uiso 1 1 calc R U . . .
C134 C 0.8487(8) 0.6909(6) 0.9813(5) 0.103(4) Uani 1 1 d . U . . .
H134 H 0.903865 0.712252 0.977578 0.123 Uiso 1 1 calc R U . . .
C135 C 0.8141(7) 0.7133(6) 1.0203(5) 0.095(4) Uani 1 1 d . U . . .
H135 H 0.846249 0.751171 1.042541 0.114 Uiso 1 1 calc R U . . .
C136 C 0.7334(6) 0.6817(5) 1.0277(4) 0.069(2) Uani 1 1 d . U . . .
H136 H 0.711365 0.697999 1.054500 0.082 Uiso 1 1 calc R U . . .
C137 C 0.6853(6) 0.6251(4) 0.9945(3) 0.057(2) Uani 1 1 d . U . . .
H137 H 0.631098 0.602483 0.999550 0.068 Uiso 1 1 calc R U . . .
C138 C 0.4696(7) 0.3365(6) 0.5332(4) 0.071(2) Uani 1 1 d . U . . .
C139 C 0.6672(6) 0.2826(5) 0.6247(3) 0.061(2) Uani 1 1 d . U . . .
C140 C 0.7416(6) 0.3167(6) 0.5995(3) 0.067(2) Uani 1 1 d . U . . .
C141 C 0.7525(8) 0.2815(7) 0.5550(4) 0.095(3) Uani 1 1 d . U . . .
H141 H 0.715491 0.239115 0.540783 0.113 Uiso 1 1 calc R U . . .
C142 C 0.8212(9) 0.3137(9) 0.5341(6) 0.120(5) Uani 1 1 d . U . . .
H142 H 0.832255 0.290530 0.505832 0.144 Uiso 1 1 calc R U . . .
C143 C 0.8747(9) 0.3776(10) 0.5518(6) 0.121(5) Uani 1 1 d . U . . .
H143 H 0.917665 0.399324 0.534636 0.146 Uiso 1 1 calc R U . . .
C144 C 0.8624(8) 0.4079(8) 0.5958(5) 0.112(4) Uani 1 1 d . U . . .
H144 H 0.901082 0.449160 0.610567 0.135 Uiso 1 1 calc R U . . .
C145 C 0.7932(7) 0.3789(6) 0.6195(4) 0.088(3) Uani 1 1 d . U . . .
H145 H 0.783196 0.401997 0.648159 0.106 Uiso 1 1 calc R U . . .
C146 C 0.5907(7) 0.4993(5) 0.6267(4) 0.070(2) Uani 1 1 d . U . . .
C147 C 0.6742(7) 0.5416(6) 0.6178(4) 0.085(3) Uani 1 1 d . U . . .
C148 C 0.6856(8) 0.5803(7) 0.5784(5) 0.105(4) Uani 1 1 d . U . . .
H148 H 0.639258 0.582151 0.559116 0.126 Uiso 1 1 calc R U . . .
C149 C 0.7613(9) 0.6146(8) 0.5677(6) 0.119(5) Uani 1 1 d . U . . .
H149 H 0.767202 0.638358 0.540761 0.143 Uiso 1 1 calc R U . . .
C150 C 0.8308(9) 0.6138(9) 0.5978(6) 0.123(5) Uani 1 1 d . U . . .
H150 H 0.882992 0.639697 0.591591 0.147 Uiso 1 1 calc R U . . .
C151 C 0.8248(9) 0.5767(8) 0.6359(6) 0.123(5) Uani 1 1 d . U . . .
H151 H 0.871636 0.574740 0.654666 0.147 Uiso 1 1 calc R U . . .
C152 C 0.7410(8) 0.5397(7) 0.6459(5) 0.100(4) Uani 1 1 d . U . . .
H152 H 0.734192 0.514627 0.672217 0.121 Uiso 1 1 calc R U . . .
C153 C 0.8627(6) 0.2864(5) 0.7404(3) 0.059(2) Uani 1 1 d . U . . .
C154 C 0.9430(5) 0.3297(5) 0.7258(3) 0.061(2) Uani 1 1 d . U . . .
C155 C 1.0040(6) 0.3707(6) 0.7592(4) 0.073(3) Uani 1 1 d . U . . .
H155 H 0.997026 0.373829 0.792500 0.088 Uiso 1 1 calc R U . . .
C156 C 0.9513(7) 0.3265(6) 0.6742(4) 0.078(3) Uani 1 1 d . U . . .
H156 H 0.909439 0.298039 0.650406 0.094 Uiso 1 1 calc R U . . .
C157 C 1.0868(7) 0.4067(7) 0.6957(5) 0.094(3) Uani 1 1 d . U . . .
H157 H 1.136027 0.432256 0.685475 0.113 Uiso 1 1 calc R U . . .
C158 C 1.0253(8) 0.3684(7) 0.6616(5) 0.093(3) Uani 1 1 d . U . . .
H158 H 1.031953 0.369605 0.628388 0.112 Uiso 1 1 calc R U . . .
C159 C 0.3312(11) 0.5338(8) 0.5114(5) 0.119(5) Uani 1 1 d . U . . .
C161 C 0.2932(13) 0.5705(10) 0.4796(7) 0.169(7) Uani 1 1 d . U . . .
H16A H 0.290689 0.551766 0.445652 0.254 Uiso 1 1 calc R U . . .
H16B H 0.325802 0.618128 0.484640 0.254 Uiso 1 1 calc R U . . .
H16C H 0.238220 0.565931 0.487393 0.254 Uiso 1 1 calc R U . . .
N2 N 0.7763(15) 0.8391(14) 0.6837(9) 0.114(7) Uiso 0.5 1 d . U P . .
C162 C 0.784(2) 0.789(2) 0.6875(14) 0.141(9) Uiso 0.5 1 d . U P . .
C163 C 0.801(2) 0.7320(19) 0.6999(13) 0.142(9) Uiso 0.5 1 d . U P . .
H16D H 0.823982 0.712824 0.673382 0.213 Uiso 0.5 1 calc R U P . .
H16E H 0.750463 0.698725 0.705572 0.213 Uiso 0.5 1 calc R U P . .
H16F H 0.839671 0.744367 0.729313 0.213 Uiso 0.5 1 calc R U P . .
N3 N 0.9579(9) 0.2041(8) 0.9555(6) 0.147(5) Uiso 1 1 d . U . . .
C164 C 0.9471(8) 0.2373(7) 0.9260(5) 0.089(3) Uiso 1 1 d . U . . .
C165 C 0.9350(10) 0.2746(9) 0.8891(6) 0.131(5) Uiso 1 1 d . U . . .
H16G H 0.885290 0.248958 0.867640 0.197 Uiso 1 1 calc R U . . .
H16H H 0.981349 0.283469 0.870452 0.197 Uiso 1 1 calc R U . . .
H16I H 0.929848 0.317178 0.903581 0.197 Uiso 1 1 calc R U . . .
N4 N 0.867(3) 0.783(2) 0.8336(17) 0.223(17) Uiso 0.5 1 d . U P . .
C166 C 0.928(3) 0.776(2) 0.8591(15) 0.150(13) Uiso 0.5 1 d . U P . .
C167 C 0.9812(19) 0.7563(16) 0.8808(11) 0.113(9) Uiso 0.5 1 d . U P . .
H16J H 0.955678 0.710925 0.888204 0.169 Uiso 0.5 1 calc R U P . .
H16K H 1.005208 0.786811 0.910950 0.169 Uiso 0.5 1 calc R U P . .
H16L H 1.023661 0.755920 0.860057 0.169 Uiso 0.5 1 calc R U P . .
N5 N 0.113(2) -0.160(2) 0.7872(15) 0.200(15) Uiso 0.5 1 d . U P . .
C169 C 0.110(2) -0.109(2) 0.8116(14) 0.137(8) Uiso 0.5 1 d . U P . .
C170 C 0.153(2) -0.0446(18) 0.8323(13) 0.137(8) Uiso 0.5 1 d . U P . .
H17A H 0.181034 -0.019908 0.807793 0.205 Uiso 0.5 1 calc R U P . .
H17B H 0.193305 -0.045486 0.858613 0.205 Uiso 0.5 1 calc R U P . .
H17C H 0.116117 -0.022271 0.845305 0.205 Uiso 0.5 1 calc R U P . .
Ti13 Ti 0.31596(4) 0.13469(3) 0.80045(3) 0.0480(3) Uani 0.251(5) 1 d . U P A 2
Ti14 Ti 0.39451(5) 0.44223(4) 0.59194(3) 0.0602(3) Uani 0.232(5) 1 d . U P A 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
Cd1 O1 2.287(7) . ?
Cd1 O2 2.278(9) . ?
Cd1 O3 2.259(8) . ?
Cd1 O4 2.286(7) . ?
Cd1 O11 2.253(6) . ?
Cd1 N1 2.285(11) . ?
Cd2 O6 2.313(7) . ?
Cd2 O19 2.292(5) . ?
Cd2 O20 2.225(7) . ?
Cd2 O28 2.285(6) . ?
Cd2 O30 2.347(5) . ?
Cd2 O35 2.257(8) . ?
Cd3 Ti4 3.4083(16) . ?
Cd3 Ti11 3.3028(15) . ?
Cd3 O23 2.391(5) . ?
Cd3 O26 2.259(6) . ?
Cd3 O28 2.237(6) . ?
Cd3 O30 2.416(5) . ?
Cd3 O39 2.363(5) . ?
Cd3 O43 2.208(7) . ?
Cd4 Ti4 3.2590(17) . ?
Cd4 O31 2.468(6) . ?
Cd4 O33 2.430(6) . ?
Cd4 O37 2.221(7) . ?
Cd4 O40 2.287(5) . ?
Cd4 O41 2.239(7) . ?
Cd4 O57 2.238(7) . ?
Cd5 Ti12 3.2260(18) . ?
Cd5 O17 2.220(7) . ?
Cd5 O22 2.399(6) . ?
Cd5 O33 2.267(7) . ?
Cd5 O38 2.291(5) . ?
Cd5 O45 2.295(5) . ?
Cd5 O58 2.239(6) . ?
Cd5' Ti9 3.20(3) . ?
Cd5' Ti10 3.367(11) . ?
Cd5' Ti12 3.251(11) . ?
Cd5' O17 1.81(2) . ?
Cd5' O22 2.046(18) . ?
Cd5' O38 2.210(9) . ?
Cd5' O45 2.475(19) . ?
Cd5' O58 2.58(3) . ?
Ti1 Ti2 3.114(2) . ?
Ti1 Ti3 2.895(2) . ?
Ti1 Ti10 3.024(2) . ?
Ti1 O5 1.954(6) . ?
Ti1 O8 2.025(6) . ?
Ti1 O11 2.088(6) . ?
Ti1 O19 1.819(5) . ?
Ti1 O21 1.906(5) . ?
Ti1 O64 1.961(5) . ?
Ti2 Ti10 2.991(3) . ?
Ti2 Ti11 2.990(2) . ?
Ti2 O11 2.120(6) . ?
Ti2 O12 1.907(8) . ?
Ti2 O14 2.006(6) . ?
Ti2 O16 1.941(6) . ?
Ti2 O17 1.861(6) . ?
Ti2 O21 1.907(5) . ?
Ti2' O12 1.076(9) . ?
Ti2' O14 1.757(8) . ?
Ti2' O16 2.116(8) . ?
Ti2' O21 2.500(8) . ?
Ti2' C8 2.664(10) . ?
Ti2' C146 2.172(12) . ?
Ti3 O9 2.162(6) . ?
Ti3 O19 1.922(6) . ?
Ti3 O31 1.799(6) . ?
Ti3 O34 1.962(6) . ?
Ti3 O36 1.984(7) . ?
Ti3 O64 1.935(5) . ?
Ti4 Ti11 2.875(2) . ?
Ti4 O30 1.915(6) . ?
Ti4 O31 1.935(6) . ?
Ti4 O38 1.886(5) . ?
Ti4 O39 2.008(6) . ?
Ti4 O40 1.989(5) . ?
Ti4 O42 2.011(6) . ?
Ti4 Ti13 3.2590(16) . ?
Ti5 O40 1.833(5) . ?
Ti5 O51 2.121(5) . ?
Ti5 O54 2.060(5) . ?
Ti5 O56 2.021(6) . ?
Ti5 O58 1.848(5) . ?
Ti5 O60 1.931(5) . ?
Ti6 Ti7 3.0149(17) . ?
Ti6 O39 1.741(6) . ?
Ti6 O44 1.976(5) . ?
Ti6 O53 2.136(6) . ?
Ti6 O55 2.011(6) . ?
Ti6 O60 1.964(5) . ?
Ti6 O61 1.923(5) . ?
Ti7 Ti8 3.0072(19) . ?
Ti7 O49 1.748(5) . ?
Ti7 O52 2.002(5) . ?
Ti7 O60 1.977(5) . ?
Ti7 O61 2.074(5) . ?
Ti7 O62 1.994(5) . ?
Ti7 O65 2.030(5) . ?
Ti8 O23 1.771(5) . ?
Ti8 O25 2.024(6) . ?
Ti8 O27 1.964(5) . ?
Ti8 O61 1.898(6) . ?
Ti8 O62 1.974(5) . ?
Ti8 O63 2.105(6) . ?
Ti9 O15 2.043(6) . ?
Ti9 O16 1.970(5) . ?
Ti9 O22 1.781(5) . ?
Ti9 O24 2.108(6) . ?
Ti9 O47 2.080(5) . ?
Ti9 O62 1.914(5) . ?
Ti10 O10 1.983(7) . ?
Ti10 O11 1.915(6) . ?
Ti10 O13 1.969(6) . ?
Ti10 O17 1.878(6) . ?
Ti10 O32 1.985(7) . ?
Ti10 O32' 2.163(18) . ?
Ti10 O64 1.954(5) . ?
Ti11 O16 2.094(5) . ?
Ti11 O18 2.023(6) . ?
Ti11 O21 1.923(5) . ?
Ti11 O23 1.903(5) . ?
Ti11 O30 1.932(5) . ?
Ti11 O38 1.854(5) . ?
Ti12 O22 1.970(5) . ?
Ti12 O46 1.964(5) . ?
Ti12 O48 1.999(5) . ?
Ti12 O49 1.876(5) . ?
Ti12 O50 1.997(5) . ?
Ti12 O58 1.877(5) . ?
O1 C138 1.235(12) . ?
O1 Ti14 2.287(7) . ?
O2 C15 1.283(14) . ?
O2 Ti14 2.278(9) . ?
O3 C146 1.258(12) . ?
O3 Ti14 2.259(8) . ?
O4 C1 1.238(12) . ?
O4 Ti14 2.286(7) . ?
O5 C138 1.298(12) . ?
O6 C51 1.226(12) . ?
O7 H7 0.8200 . ?
O7 C51 1.313(13) . ?
O8 C44 1.272(11) . ?
O9 C44 1.269(12) . ?
O10 C15 1.253(12) . ?
O11 Ti14 2.253(6) . ?
O12 C146 1.289(12) . ?
O13 C1 1.251(12) . ?
O14 C8 1.293(11) . ?
O15 C8 1.228(11) . ?
O18 C139 1.287(10) . ?
O20 C139 1.269(11) . ?
O24 C124 1.238(10) . ?
O25 C124 1.289(10) . ?
O26 C153 1.218(10) . ?
O27 C153 1.282(10) . ?
O28 C79 1.285(12) . ?
O29 C79 1.195(13) . ?
O31 Ti13 2.468(6) . ?
O32 C22 1.286(11) . ?
O32' C22 1.405(19) . ?
O33 C22 1.286(11) . ?
O33 Ti13 2.430(6) . ?
O34 C65 1.282(17) . ?
O35 C65 1.298(18) . ?
O36 C64 1.513(10) . ?
O37 C64 1.240(10) . ?
O37 Ti13 2.221(7) . ?
O40 Ti13 2.287(5) . ?
O41 C72 1.244(11) . ?
O41 Ti13 2.239(7) . ?
O42 C72 1.315(11) . ?
O43 C81 1.243(12) . ?
O44 C81 1.309(10) . ?
O45 C29 1.220(9) . ?
O46 C29 1.306(9) . ?
O47 C131 1.256(9) . ?
O48 C131 1.286(9) . ?
O50 C110 1.286(9) . ?
O51 C110 1.252(8) . ?
O52 C88 1.287(9) . ?
O53 C88 1.257(9) . ?
O54 C95 1.256(9) . ?
O55 C95 1.257(10) . ?
O56 C103 1.268(11) . ?
O57 C103 1.238(12) . ?
O57 Ti13 2.238(7) . ?
O63 C117 1.247(9) . ?
O65 C117 1.267(10) . ?
N1 C159 1.113(16) . ?
N1 Ti14 2.285(11) . ?
C1 C2 1.521(13) . ?
C2 C3 1.366(14) . ?
C2 C7 1.400(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.317(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.406(15) . ?
C7 H7A 0.9300 . ?
C8 C9 1.470(13) . ?
C9 C10 1.360(16) . ?
C9 C14 1.366(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.49(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.36(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.415(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.464(12) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C22 C38 1.478(13) . ?
C23 C24 1.368(16) . ?
C23 C28 1.344(15) . ?
C23 C138 1.500(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.327(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.36(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.40(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.424(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.487(11) . ?
C30 C31 1.384(13) . ?
C30 C35 1.370(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.368(14) . ?
C33 H33 0.9300 . ?
C33 C36 1.366(14) . ?
C34 H34 0.9300 . ?
C34 C59 1.365(19) . ?
C34 C63 1.431(16) . ?
C35 H35 0.9300 . ?
C35 C36 1.394(12) . ?
C36 H36 0.9300 . ?
C38 C39 1.355(16) . ?
C38 C43 1.362(16) . ?
C39 H39 0.9300 . ?
C39 C40 1.350(16) . ?
C040 H040 0.9300 . ?
C040 C155 1.438(15) . ?
C040 C157 1.329(16) . ?
C40 H40 0.9300 . ?
C40 C41 1.36(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.38(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(17) . ?
C43 H43 0.9300 . ?
C44 C45 1.465(13) . ?
C45 C46 1.345(16) . ?
C45 C50 1.392(16) . ?
C46 H46 0.9300 . ?
C46 C47 1.425(18) . ?
C47 H47 0.9300 . ?
C47 C48 1.37(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.33(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.395(15) . ?
C50 H50 0.9300 . ?
C51 C52 1.460(17) . ?
C52 C53 1.401(15) . ?
C52 C57 1.350(19) . ?
C53 H53 0.9300 . ?
C53 C54 1.33(2) . ?
C54 H54 0.9300 . ?
C54 C61 1.44(2) . ?
C55 H55 0.9300 . ?
C55 C58 1.398(17) . ?
C55 C63 1.306(15) . ?
C56 H56 0.9300 . ?
C56 C57 1.48(2) . ?
C56 C61 1.29(2) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C58 C60 1.40(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.29(2) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C63 C64 1.348(9) . ?
C65 C66 1.480(18) . ?
C69 H69 0.9300 . ?
C69 C68 1.3900 . ?
C69 C70 1.3900 . ?
C68 H68 0.9300 . ?
C68 C67 1.3900 . ?
C67 H67 0.9300 . ?
C67 C66 1.3900 . ?
C66 C71 1.3900 . ?
C71 H71 0.9300 . ?
C71 C70 1.3900 . ?
C70 H70 0.9300 . ?
C72 C73 1.492(13) . ?
C73 C74 1.423(14) . ?
C73 C78 1.359(15) . ?
C74 H74 0.9300 . ?
C74 C75 1.390(16) . ?
C75 H75 0.9300 . ?
C75 C76 1.316(19) . ?
C76 H76 0.9300 . ?
C76 C77 1.399(19) . ?
C77 H77 0.9300 . ?
C77 C78 1.379(16) . ?
C78 H78 0.9300 . ?
C79 C80 1.530(16) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82 1.451(13) . ?
C82 C83 1.400(13) . ?
C82 C87 1.374(17) . ?
C83 H83 0.9300 . ?
C83 C84 1.403(18) . ?
C84 H84 0.9300 . ?
C84 C85 1.35(2) . ?
C85 H85 0.9300 . ?
C85 C86 1.37(2) . ?
C86 H86 0.9300 . ?
C86 C87 1.43(2) . ?
C87 H87 0.9300 . ?
C88 C89 1.464(12) . ?
C89 C90 1.382(13) . ?
C89 C94 1.382(12) . ?
C90 H90 0.9300 . ?
C90 C91 1.354(15) . ?
C91 H91 0.9300 . ?
C91 C92 1.423(18) . ?
C92 H92 0.9300 . ?
C92 C93 1.372(18) . ?
C93 H93 0.9300 . ?
C93 C94 1.391(15) . ?
C94 H94 0.9300 . ?
C95 C96 1.491(11) . ?
C96 C97 1.388(12) . ?
C96 C102 1.344(13) . ?
C97 H97 0.9300 . ?
C97 C98 1.392(14) . ?
C98 H98 0.9300 . ?
C98 C100 1.351(16) . ?
C100 H100 0.9300 . ?
C100 C101 1.398(16) . ?
C101 H101 0.9300 . ?
C101 C102 1.374(14) . ?
C102 H102 0.9300 . ?
C103 C104 1.482(13) . ?
C108 H108 0.9300 . ?
C108 C107 1.3900 . ?
C108 C109 1.3900 . ?
C107 H107 0.9300 . ?
C107 C106 1.3900 . ?
C106 H106 0.9300 . ?
C106 C105 1.3900 . ?
C105 H105 0.9300 . ?
C105 C104 1.3900 . ?
C104 C109 1.3900 . ?
C109 H109 0.9300 . ?
C110 C111 1.475(11) . ?
C111 C112 1.401(12) . ?
C111 C116 1.382(10) . ?
C112 H112 0.9300 . ?
C112 C113 1.389(13) . ?
C113 H113 0.9300 . ?
C113 C114 1.380(13) . ?
C114 H114 0.9300 . ?
C114 C115 1.386(13) . ?
C115 H115 0.9300 . ?
C115 C116 1.366(12) . ?
C116 H116 0.9300 . ?
C117 C118 1.472(11) . ?
C118 C119 1.361(14) . ?
C118 C123 1.380(13) . ?
C119 H119 0.9300 . ?
C119 C120 1.395(16) . ?
C120 H120 0.9300 . ?
C120 C121 1.32(2) . ?
C121 H121 0.9300 . ?
C121 C122 1.306(19) . ?
C122 H122 0.9300 . ?
C122 C123 1.385(14) . ?
C123 H123 0.9300 . ?
C124 C125 1.486(12) . ?
C125 C126 1.369(14) . ?
C125 C130 1.398(14) . ?
C126 H126 0.9300 . ?
C126 C127 1.425(15) . ?
C127 H127 0.9300 . ?
C127 C128 1.306(18) . ?
C128 H128 0.9300 . ?
C128 C129 1.365(17) . ?
C129 H129 0.9300 . ?
C129 C130 1.382(15) . ?
C130 H130 0.9300 . ?
C131 C132 1.479(11) . ?
C132 C133 1.378(13) . ?
C132 C137 1.399(11) . ?
C133 H133 0.9300 . ?
C133 C134 1.393(14) . ?
C134 H134 0.9300 . ?
C134 C135 1.366(15) . ?
C135 H135 0.9300 . ?
C135 C136 1.376(15) . ?
C136 H136 0.9300 . ?
C136 C137 1.388(12) . ?
C137 H137 0.9300 . ?
C139 C140 1.515(14) . ?
C140 C141 1.408(14) . ?
C140 C145 1.344(15) . ?
C141 H141 0.9300 . ?
C141 C142 1.366(18) . ?
C142 H142 0.9300 . ?
C142 C143 1.37(2) . ?
C143 H143 0.9300 . ?
C143 C144 1.361(19) . ?
C144 H144 0.9300 . ?
C144 C145 1.399(15) . ?
C145 H145 0.9300 . ?
C146 C147 1.483(15) . ?
C147 C148 1.408(15) . ?
C147 C152 1.339(16) . ?
C148 H148 0.9300 . ?
C148 C149 1.343(17) . ?
C149 H149 0.9300 . ?
C149 C150 1.40(2) . ?
C150 H150 0.9300 . ?
C150 C151 1.358(19) . ?
C151 H151 0.9300 . ?
C151 C152 1.466(17) . ?
C152 H152 0.9300 . ?
C153 C154 1.505(13) . ?
C154 C155 1.332(13) . ?
C154 C156 1.430(13) . ?
C155 H155 0.9300 . ?
C156 H156 0.9300 . ?
C156 C158 1.391(16) . ?
C157 H157 0.9300 . ?
C157 C158 1.333(16) . ?
C158 H158 0.9300 . ?
C159 C161 1.46(2) . ?
C161 H16A 0.9600 . ?
C161 H16B 0.9600 . ?
C161 H16C 0.9600 . ?
N2 C162 1.10(4) . ?
C162 C163 1.37(5) . ?
C163 H16D 0.9600 . ?
C163 H16E 0.9600 . ?
C163 H16F 0.9600 . ?
N3 C164 1.159(18) . ?
C164 C165 1.379(19) . ?
C165 H16G 0.9600 . ?
C165 H16H 0.9600 . ?
C165 H16I 0.9600 . ?
N4 C166 1.26(5) . ?
C166 C167 1.24(5) . ?
C167 H16J 0.9600 . ?
C167 H16K 0.9600 . ?
C167 H16L 0.9600 . ?
N5 C169 1.21(5) . ?
C169 C170 1.35(4) . ?
C170 H17A 0.9600 . ?
C170 H17B 0.9600 . ?
C170 H17C 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
O2 Cd1 O1 92.8(3) . . ?
O2 Cd1 O4 90.1(3) . . ?
O2 Cd1 N1 83.0(4) . . ?
O3 Cd1 O1 88.5(3) . . ?
O3 Cd1 O2 175.8(3) . . ?
O3 Cd1 O4 88.5(3) . . ?
O3 Cd1 N1 92.9(4) . . ?
O4 Cd1 O1 177.0(3) . . ?
O11 Cd1 O1 93.1(2) . . ?
O11 Cd1 O2 91.3(3) . . ?
O11 Cd1 O3 92.6(3) . . ?
O11 Cd1 O4 87.2(2) . . ?
O11 Cd1 N1 172.6(3) . . ?
N1 Cd1 O1 92.1(3) . . ?
N1 Cd1 O4 88.0(3) . . ?
O6 Cd2 O30 161.9(3) . . ?
O19 Cd2 O6 84.0(2) . . ?
O19 Cd2 O30 78.82(18) . . ?
O20 Cd2 O6 85.8(3) . . ?
O20 Cd2 O19 93.5(2) . . ?
O20 Cd2 O28 83.3(3) . . ?
O20 Cd2 O30 89.6(2) . . ?
O20 Cd2 O35 170.3(2) . . ?
O28 Cd2 O6 120.8(3) . . ?
O28 Cd2 O19 154.50(19) . . ?
O28 Cd2 O30 75.87(19) . . ?
O35 Cd2 O6 86.6(3) . . ?
O35 Cd2 O19 91.6(2) . . ?
O35 Cd2 O28 95.5(3) . . ?
O35 Cd2 O30 99.5(2) . . ?
Ti11 Cd3 Ti4 50.70(4) . . ?
O23 Cd3 Ti4 70.93(13) . . ?
O23 Cd3 Ti11 34.57(13) . . ?
O23 Cd3 O30 68.81(17) . . ?
O26 Cd3 Ti4 151.56(17) . . ?
O26 Cd3 Ti11 101.58(18) . . ?
O26 Cd3 O23 81.9(2) . . ?
O26 Cd3 O30 128.0(2) . . ?
O26 Cd3 O39 141.1(2) . . ?
O28 Cd3 Ti4 97.21(17) . . ?
O28 Cd3 Ti11 99.50(17) . . ?
O28 Cd3 O23 129.1(2) . . ?
O28 Cd3 O26 93.5(2) . . ?
O28 Cd3 O30 75.36(19) . . ?
O28 Cd3 O39 125.3(2) . . ?
O30 Cd3 Ti4 33.16(13) . . ?
O30 Cd3 Ti11 35.38(13) . . ?
O39 Cd3 Ti4 35.17(14) . . ?
O39 Cd3 Ti11 71.78(13) . . ?
O39 Cd3 O23 71.59(17) . . ?
O39 Cd3 O30 67.67(19) . . ?
O43 Cd3 Ti4 110.01(19) . . ?
O43 Cd3 Ti11 158.33(18) . . ?
O43 Cd3 O23 138.6(2) . . ?
O43 Cd3 O26 95.8(3) . . ?
O43 Cd3 O28 92.3(3) . . ?
O43 Cd3 O30 134.5(2) . . ?
O43 Cd3 O39 86.6(2) . . ?
O31 Cd4 Ti4 36.28(14) . . ?
O33 Cd4 Ti4 87.54(15) . . ?
O33 Cd4 O31 76.53(19) . . ?
O37 Cd4 Ti4 130.39(19) . . ?
O37 Cd4 O31 96.2(2) . . ?
O37 Cd4 O33 94.4(2) . . ?
O37 Cd4 O40 167.4(2) . . ?
O37 Cd4 O41 91.8(3) . . ?
O37 Cd4 O57 93.6(3) . . ?
O40 Cd4 Ti4 37.06(13) . . ?
O40 Cd4 O31 71.41(19) . . ?
O40 Cd4 O33 85.11(19) . . ?
O41 Cd4 Ti4 77.16(17) . . ?
O41 Cd4 O31 88.1(2) . . ?
O41 Cd4 O33 163.9(2) . . ?
O41 Cd4 O40 85.6(2) . . ?
O57 Cd4 Ti4 133.9(2) . . ?
O57 Cd4 O31 170.1(2) . . ?
O57 Cd4 O33 104.5(2) . . ?
O57 Cd4 O40 98.7(2) . . ?
O57 Cd4 O41 89.9(3) . . ?
O17 Cd5 Ti12 123.1(2) . . ?
O17 Cd5 O22 90.1(3) . . ?
O17 Cd5 O33 101.7(2) . . ?
O17 Cd5 O38 89.1(2) . . ?
O17 Cd5 O45 87.7(2) . . ?
O17 Cd5 O58 157.2(3) . . ?
O22 Cd5 Ti12 37.49(12) . . ?
O33 Cd5 Ti12 125.4(2) . . ?
O33 Cd5 O22 161.8(2) . . ?
O33 Cd5 O38 106.7(2) . . ?
O33 Cd5 O45 79.7(2) . . ?
O38 Cd5 Ti12 103.87(14) . . ?
O38 Cd5 O22 87.09(19) . . ?
O38 Cd5 O45 173.4(3) . . ?
O45 Cd5 Ti12 73.22(15) . . ?
O45 Cd5 O22 87.1(2) . . ?
O58 Cd5 Ti12 34.56(12) . . ?
O58 Cd5 O22 67.53(18) . . ?
O58 Cd5 O33 99.1(3) . . ?
O58 Cd5 O38 93.59(18) . . ?
O58 Cd5 O45 87.2(2) . . ?
Ti9 Cd5' Ti10 122.0(11) . . ?
Ti9 Cd5' Ti12 64.1(3) . . ?
Ti12 Cd5' Ti10 151.7(3) . . ?
O17 Cd5' Ti9 97.5(14) . . ?
O17 Cd5' Ti10 24.7(4) . . ?
O17 Cd5' Ti12 142.0(10) . . ?
O17 Cd5' O22 115.7(18) . . ?
O17 Cd5' O38 103.3(9) . . ?
O17 Cd5' O45 92.3(4) . . ?
O17 Cd5' O58 168.7(10) . . ?
O22 Cd5' Ti9 30.6(5) . . ?
O22 Cd5' Ti10 138.5(13) . . ?
O22 Cd5' Ti12 35.2(4) . . ?
O22 Cd5' O38 98.8(6) . . ?
O22 Cd5' O45 90.9(3) . . ?
O22 Cd5' O58 66.7(4) . . ?
O38 Cd5' Ti9 79.4(7) . . ?
O38 Cd5' Ti10 103.1(4) . . ?
O38 Cd5' Ti12 105.1(4) . . ?
O38 Cd5' O45 155.6(18) . . ?
O38 Cd5' O58 86.9(6) . . ?
O45 Cd5' Ti9 117.4(5) . . ?
O45 Cd5' Ti10 83.4(3) . . ?
O45 Cd5' Ti12 70.8(4) . . ?
O45 Cd5' O58 76.4(8) . . ?
O58 Cd5' Ti9 89.2(3) . . ?
O58 Cd5' Ti10 148.4(13) . . ?
O58 Cd5' Ti12 35.23(17) . . ?
Ti3 Ti1 Ti2 114.49(6) . . ?
Ti3 Ti1 Ti10 80.99(6) . . ?
Ti10 Ti1 Ti2 58.31(5) . . ?
O5 Ti1 Ti2 95.8(2) . . ?
O5 Ti1 Ti3 146.1(2) . . ?
O5 Ti1 Ti10 130.4(2) . . ?
O5 Ti1 O8 82.3(3) . . ?
O5 Ti1 O11 92.6(3) . . ?
O5 Ti1 O64 164.8(3) . . ?
O8 Ti1 Ti2 139.36(19) . . ?
O8 Ti1 Ti3 84.05(19) . . ?
O8 Ti1 Ti10 92.33(17) . . ?
O8 Ti1 O11 96.7(3) . . ?
O11 Ti1 Ti2 42.66(18) . . ?
O11 Ti1 Ti3 119.81(17) . . ?
O11 Ti1 Ti10 38.83(17) . . ?
O19 Ti1 Ti2 126.95(18) . . ?
O19 Ti1 Ti3 40.61(17) . . ?
O19 Ti1 Ti10 120.63(18) . . ?
O19 Ti1 O5 108.8(3) . . ?
O19 Ti1 O8 91.2(3) . . ?
O19 Ti1 O11 158.0(2) . . ?
O19 Ti1 O21 95.3(2) . . ?
O19 Ti1 O64 81.8(2) . . ?
O21 Ti1 Ti2 35.25(15) . . ?
O21 Ti1 Ti3 101.96(17) . . ?
O21 Ti1 Ti10 85.86(15) . . ?
O21 Ti1 O5 94.0(3) . . ?
O21 Ti1 O8 173.3(3) . . ?
O21 Ti1 O11 77.9(2) . . ?
O21 Ti1 O64 95.8(2) . . ?
O64 Ti1 Ti2 85.64(16) . . ?
O64 Ti1 Ti3 41.66(15) . . ?
O64 Ti1 Ti10 39.35(15) . . ?
O64 Ti1 O8 86.8(2) . . ?
O64 Ti1 O11 78.2(2) . . ?
Ti10 Ti2 Ti1 59.33(5) . . ?
Ti11 Ti2 Ti1 73.12(5) . . ?
Ti11 Ti2 Ti10 109.16(7) . . ?
O11 Ti2 Ti1 41.87(15) . . ?
O11 Ti2 Ti10 39.58(16) . . ?
O11 Ti2 Ti11 114.64(17) . . ?
O12 Ti2 Ti1 91.8(2) . . ?
O12 Ti2 Ti10 126.7(2) . . ?
O12 Ti2 Ti11 102.1(2) . . ?
O12 Ti2 O11 88.3(3) . . ?
O12 Ti2 O14 81.4(3) . . ?
O12 Ti2 O16 100.1(3) . . ?
O14 Ti2 Ti1 147.6(2) . . ?
O14 Ti2 Ti10 99.9(2) . . ?
O14 Ti2 Ti11 139.2(2) . . ?
O14 Ti2 O11 106.0(3) . . ?
O16 Ti2 Ti1 117.32(16) . . ?
O16 Ti2 Ti10 132.35(17) . . ?
O16 Ti2 Ti11 44.20(15) . . ?
O16 Ti2 O11 158.3(2) . . ?
O16 Ti2 O14 95.0(2) . . ?
O17 Ti2 Ti1 86.27(18) . . ?
O17 Ti2 Ti10 37.06(18) . . ?
O17 Ti2 Ti11 96.9(2) . . ?
O17 Ti2 O11 76.6(2) . . ?
O17 Ti2 O12 159.5(3) . . ?
O17 Ti2 O14 89.3(3) . . ?
O17 Ti2 O16 98.9(2) . . ?
O17 Ti2 O21 98.1(3) . . ?
O21 Ti2 Ti1 35.22(16) . . ?
O21 Ti2 Ti10 86.78(17) . . ?
O21 Ti2 Ti11 38.88(16) . . ?
O21 Ti2 O11 77.0(2) . . ?
O21 Ti2 O12 91.9(3) . . ?
O21 Ti2 O14 172.5(3) . . ?
O21 Ti2 O16 82.7(2) . . ?
O12 Ti2' O14 126.9(6) . . ?
O12 Ti2' O16 132.3(6) . . ?
O12 Ti2' O21 91.2(5) . . ?
O12 Ti2' C8 128.3(6) . . ?
O12 Ti2' C146 25.7(4) . . ?
O14 Ti2' O16 97.0(3) . . ?
O14 Ti2' O21 132.2(4) . . ?
O14 Ti2' C8 24.6(3) . . ?
O14 Ti2' C146 101.4(4) . . ?
O16 Ti2' O21 66.2(2) . . ?
O16 Ti2' C8 83.6(3) . . ?
O16 Ti2' C146 150.3(5) . . ?
O21 Ti2' C8 140.5(3) . . ?
C146 Ti2' O21 114.6(4) . . ?
C146 Ti2' C8 104.2(4) . . ?
O9 Ti3 Ti1 78.01(19) . . ?
O19 Ti3 Ti1 38.01(16) . . ?
O19 Ti3 O9 83.5(2) . . ?
O19 Ti3 O34 94.3(3) . . ?
O19 Ti3 O36 163.4(3) . . ?
O19 Ti3 O64 80.0(2) . . ?
O31 Ti3 Ti1 106.54(19) . . ?
O31 Ti3 O9 175.3(3) . . ?
O31 Ti3 O19 99.3(2) . . ?
O31 Ti3 O34 93.3(3) . . ?
O31 Ti3 O36 96.4(3) . . ?
O31 Ti3 O64 99.1(2) . . ?
O34 Ti3 Ti1 129.8(2) . . ?
O34 Ti3 O9 82.7(3) . . ?
O34 Ti3 O36 90.3(3) . . ?
O36 Ti3 Ti1 130.9(2) . . ?
O36 Ti3 O9 81.2(3) . . ?
O64 Ti3 Ti1 42.36(16) . . ?
O64 Ti3 O9 85.1(2) . . ?
O64 Ti3 O34 167.0(3) . . ?
O64 Ti3 O36 92.2(3) . . ?
Cd4 Ti4 Cd3 161.42(5) . . ?
Ti11 Ti4 Cd3 62.75(4) . . ?
Ti11 Ti4 Cd4 135.44(6) . . ?
Ti11 Ti4 Ti13 135.44(6) . . ?
O30 Ti4 Cd3 43.64(16) . . ?
O30 Ti4 Cd4 143.32(17) . . ?
O30 Ti4 Ti11 41.87(15) . . ?
O30 Ti4 O31 94.5(2) . . ?
O30 Ti4 O39 85.4(2) . . ?
O30 Ti4 O40 166.7(2) . . ?
O30 Ti4 O42 102.1(2) . . ?
O30 Ti4 Ti13 143.32(17) . . ?
O31 Ti4 Cd3 134.14(17) . . ?
O31 Ti4 Cd4 49.01(17) . . ?
O31 Ti4 Ti11 101.00(18) . . ?
O31 Ti4 O39 168.5(2) . . ?
O31 Ti4 O40 90.2(2) . . ?
O31 Ti4 O42 85.9(2) . . ?
O31 Ti4 Ti13 49.01(17) . . ?
O38 Ti4 Cd3 95.40(16) . . ?
O38 Ti4 Cd4 102.76(16) . . ?
O38 Ti4 Ti11 39.37(15) . . ?
O38 Ti4 O30 80.7(2) . . ?
O38 Ti4 O31 94.2(2) . . ?
O38 Ti4 O39 97.1(2) . . ?
O38 Ti4 O40 86.6(2) . . ?
O38 Ti4 O42 177.2(3) . . ?
O38 Ti4 Ti13 102.76(16) . . ?
O39 Ti4 Cd3 42.66(15) . . ?
O39 Ti4 Cd4 129.37(17) . . ?
O39 Ti4 Ti11 86.59(17) . . ?
O39 Ti4 O42 83.0(2) . . ?
O39 Ti4 Ti13 129.37(17) . . ?
O40 Ti4 Cd3 135.06(17) . . ?
O40 Ti4 Cd4 43.87(15) . . ?
O40 Ti4 Ti11 124.95(15) . . ?
O40 Ti4 O39 92.5(2) . . ?
O40 Ti4 O42 90.6(2) . . ?
O40 Ti4 Ti13 43.87(15) . . ?
O42 Ti4 Cd3 86.55(19) . . ?
O42 Ti4 Cd4 75.17(19) . . ?
O42 Ti4 Ti11 143.4(2) . . ?
O42 Ti4 Ti13 75.17(19) . . ?
Ti13 Ti4 Cd3 161.42(5) . . ?
O40 Ti5 O51 174.2(2) . . ?
O40 Ti5 O54 93.2(2) . . ?
O40 Ti5 O56 92.8(2) . . ?
O40 Ti5 O58 98.4(2) . . ?
O40 Ti5 O60 95.0(2) . . ?
O54 Ti5 O51 82.1(2) . . ?
O56 Ti5 O51 83.4(2) . . ?
O56 Ti5 O54 83.0(2) . . ?
O58 Ti5 O51 85.9(2) . . ?
O58 Ti5 O54 166.7(2) . . ?
O58 Ti5 O56 89.9(2) . . ?
O58 Ti5 O60 96.2(2) . . ?
O60 Ti5 O51 88.3(2) . . ?
O60 Ti5 O54 89.3(2) . . ?
O60 Ti5 O56 169.3(2) . . ?
O39 Ti6 Ti7 109.70(18) . . ?
O39 Ti6 O44 96.0(2) . . ?
O39 Ti6 O53 171.6(2) . . ?
O39 Ti6 O55 91.8(3) . . ?
O39 Ti6 O60 95.3(2) . . ?
O39 Ti6 O61 101.6(2) . . ?
O44 Ti6 Ti7 130.84(18) . . ?
O44 Ti6 O53 82.8(2) . . ?
O44 Ti6 O55 91.8(2) . . ?
O53 Ti6 Ti7 76.89(14) . . ?
O55 Ti6 Ti7 126.99(16) . . ?
O55 Ti6 O53 80.0(2) . . ?
O60 Ti6 Ti7 40.24(15) . . ?
O60 Ti6 O44 168.0(2) . . ?
O60 Ti6 O53 86.6(2) . . ?
O60 Ti6 O55 91.8(2) . . ?
O61 Ti6 Ti7 42.94(14) . . ?
O61 Ti6 O44 92.2(2) . . ?
O61 Ti6 O53 86.7(2) . . ?
O61 Ti6 O55 165.5(2) . . ?
O61 Ti6 O60 81.7(2) . . ?
Ti8 Ti7 Ti6 71.34(5) . . ?
O49 Ti7 Ti6 134.64(17) . . ?
O49 Ti7 Ti8 133.93(18) . . ?
O49 Ti7 O52 98.5(2) . . ?
O49 Ti7 O60 94.7(2) . . ?
O49 Ti7 O61 165.9(2) . . ?
O49 Ti7 O62 93.5(2) . . ?
O49 Ti7 O65 97.9(2) . . ?
O52 Ti7 Ti6 81.24(15) . . ?
O52 Ti7 Ti8 125.83(16) . . ?
O52 Ti7 O61 92.8(2) . . ?
O52 Ti7 O65 81.0(2) . . ?
O60 Ti7 Ti6 39.93(14) . . ?
O60 Ti7 Ti8 99.83(15) . . ?
O60 Ti7 O52 86.0(2) . . ?
O60 Ti7 O61 77.7(2) . . ?
O60 Ti7 O62 106.0(2) . . ?
O60 Ti7 O65 163.1(2) . . ?
O61 Ti7 Ti6 39.17(15) . . ?
O61 Ti7 Ti8 38.64(15) . . ?
O62 Ti7 Ti6 99.50(14) . . ?
O62 Ti7 Ti8 40.49(14) . . ?
O62 Ti7 O52 162.3(2) . . ?
O62 Ti7 O61 77.6(2) . . ?
O62 Ti7 O65 84.5(2) . . ?
O65 Ti7 Ti6 126.37(16) . . ?
O65 Ti7 Ti8 79.40(16) . . ?
O65 Ti7 O61 92.1(2) . . ?
O23 Ti8 Ti7 108.34(18) . . ?
O23 Ti8 O25 89.8(2) . . ?
O23 Ti8 O27 93.1(2) . . ?
O23 Ti8 O61 100.7(2) . . ?
O23 Ti8 O62 93.2(2) . . ?
O23 Ti8 O63 169.2(3) . . ?
O25 Ti8 Ti7 129.02(16) . . ?
O25 Ti8 O63 79.4(2) . . ?
O27 Ti8 Ti7 132.84(19) . . ?
O27 Ti8 O25 91.2(2) . . ?
O27 Ti8 O62 172.7(2) . . ?
O27 Ti8 O63 88.1(2) . . ?
O61 Ti8 Ti7 43.02(14) . . ?
O61 Ti8 O25 168.5(2) . . ?
O61 Ti8 O27 92.9(2) . . ?
O61 Ti8 O62 82.3(2) . . ?
O61 Ti8 O63 90.0(2) . . ?
O62 Ti8 Ti7 40.97(15) . . ?
O62 Ti8 O25 92.6(2) . . ?
O62 Ti8 O63 86.5(2) . . ?
O63 Ti8 Ti7 78.31(16) . . ?
O15 Ti9 Cd5' 95.2(4) . . ?
O15 Ti9 O24 79.0(2) . . ?
O15 Ti9 O47 80.7(2) . . ?
O16 Ti9 Cd5' 62.4(4) . . ?
O16 Ti9 O15 89.2(2) . . ?
O16 Ti9 O24 90.5(2) . . ?
O16 Ti9 O47 167.9(2) . . ?
O22 Ti9 Cd5' 35.8(4) . . ?
O22 Ti9 O15 94.0(2) . . ?
O22 Ti9 O16 98.2(2) . . ?
O22 Ti9 O24 168.9(2) . . ?
O22 Ti9 O47 89.2(2) . . ?
O22 Ti9 O62 97.7(2) . . ?
O24 Ti9 Cd5' 152.5(4) . . ?
O47 Ti9 Cd5' 124.9(3) . . ?
O47 Ti9 O24 81.1(2) . . ?
O62 Ti9 Cd5' 99.6(4) . . ?
O62 Ti9 O15 165.1(2) . . ?
O62 Ti9 O16 98.1(2) . . ?
O62 Ti9 O24 88.0(2) . . ?
O62 Ti9 O47 90.3(2) . . ?
Ti1 Ti10 Cd5' 93.3(2) . . ?
Ti2 Ti10 Ti1 62.36(5) . . ?
O10 Ti10 Cd5' 163.4(7) . . ?
O10 Ti10 Ti1 91.23(19) . . ?
O10 Ti10 Ti2 138.1(2) . . ?
O10 Ti10 O32 91.8(3) . . ?
O10 Ti10 O32' 88.0(5) . . ?
O11 Ti10 Cd5' 100.8(6) . . ?
O11 Ti10 Ti1 43.14(17) . . ?
O11 Ti10 Ti2 44.86(19) . . ?
O11 Ti10 O10 93.4(3) . . ?
O11 Ti10 O13 95.7(3) . . ?
O11 Ti10 O32 169.7(3) . . ?
O11 Ti10 O32' 138.2(5) . . ?
O11 Ti10 O64 82.7(2) . . ?
O13 Ti10 Cd5' 100.7(3) . . ?
O13 Ti10 Ti1 138.5(2) . . ?
O13 Ti10 Ti2 93.2(2) . . ?
O13 Ti10 O10 86.3(3) . . ?
O13 Ti10 O32 93.6(3) . . ?
O13 Ti10 O32' 126.1(5) . . ?
O17 Ti10 Cd5' 23.8(7) . . ?
O17 Ti10 Ti1 88.69(17) . . ?
O17 Ti10 Ti2 36.69(17) . . ?
O17 Ti10 O10 172.7(3) . . ?
O17 Ti10 O11 81.5(3) . . ?
O17 Ti10 O13 88.9(3) . . ?
O17 Ti10 O32 94.0(3) . . ?
O17 Ti10 O32' 99.3(5) . . ?
O17 Ti10 O64 96.0(2) . . ?
O32 Ti10 Ti1 127.9(2) . . ?
O32 Ti10 Ti2 130.0(2) . . ?
O32' Ti10 Cd5' 75.7(8) . . ?
O32' Ti10 Ti1 95.0(4) . . ?
O64 Ti10 Cd5' 84.8(3) . . ?
O64 Ti10 Ti1 39.53(16) . . ?
O64 Ti10 Ti2 89.27(16) . . ?
O64 Ti10 O10 88.6(3) . . ?
O64 Ti10 O13 174.5(3) . . ?
O64 Ti10 O32 88.6(3) . . ?
O64 Ti10 O32' 55.5(4) . . ?
Ti2 Ti11 Cd3 172.41(6) . . ?
Ti4 Ti11 Cd3 66.55(4) . . ?
Ti4 Ti11 Ti2 119.40(7) . . ?
O16 Ti11 Cd3 141.75(17) . . ?
O16 Ti11 Ti2 40.25(16) . . ?
O16 Ti11 Ti4 124.48(15) . . ?
O18 Ti11 Cd3 74.0(2) . . ?
O18 Ti11 Ti2 98.5(2) . . ?
O18 Ti11 Ti4 131.6(2) . . ?
O18 Ti11 O16 103.8(2) . . ?
O21 Ti11 Cd3 137.31(15) . . ?
O21 Ti11 Ti2 38.49(15) . . ?
O21 Ti11 Ti4 106.93(17) . . ?
O21 Ti11 O16 78.4(2) . . ?
O21 Ti11 O18 83.7(2) . . ?
O21 Ti11 O30 99.4(2) . . ?
O23 Ti11 Cd3 45.48(15) . . ?
O23 Ti11 Ti2 135.46(17) . . ?
O23 Ti11 Ti4 90.65(17) . . ?
O23 Ti11 O16 96.3(2) . . ?
O23 Ti11 O18 80.5(2) . . ?
O23 Ti11 O21 161.6(2) . . ?
O23 Ti11 O30 90.2(2) . . ?
O30 Ti11 Cd3 46.38(16) . . ?
O30 Ti11 Ti2 134.26(17) . . ?
O30 Ti11 Ti4 41.42(16) . . ?
O30 Ti11 O16 164.8(2) . . ?
O30 Ti11 O18 90.8(3) . . ?
O38 Ti11 Cd3 99.56(16) . . ?
O38 Ti11 Ti2 87.81(16) . . ?
O38 Ti11 Ti4 40.18(14) . . ?
O38 Ti11 O16 84.41(19) . . ?
O38 Ti11 O18 171.7(3) . . ?
O38 Ti11 O21 98.2(2) . . ?
O38 Ti11 O23 98.8(2) . . ?
O38 Ti11 O30 81.0(2) . . ?
O22 Ti12 Cd5 47.82(17) . . ?
O22 Ti12 Cd5' 36.8(7) . . ?
O22 Ti12 O48 85.7(2) . . ?
O22 Ti12 O50 173.3(2) . . ?
O46 Ti12 Cd5 79.61(15) . . ?
O46 Ti12 Cd5' 81.7(3) . . ?
O46 Ti12 O22 95.5(2) . . ?
O46 Ti12 O48 85.6(2) . . ?
O46 Ti12 O50 87.3(2) . . ?
O48 Ti12 Cd5 128.58(18) . . ?
O48 Ti12 Cd5' 118.3(6) . . ?
O49 Ti12 Cd5 114.20(15) . . ?
O49 Ti12 Cd5' 111.6(3) . . ?
O49 Ti12 O22 93.5(2) . . ?
O49 Ti12 O46 166.2(2) . . ?
O49 Ti12 O48 84.7(2) . . ?
O49 Ti12 O50 84.8(2) . . ?
O49 Ti12 O58 95.3(2) . . ?
O50 Ti12 Cd5 127.24(17) . . ?
O50 Ti12 Cd5' 138.4(7) . . ?
O50 Ti12 O48 100.5(2) . . ?
O58 Ti12 Cd5 42.58(17) . . ?
O58 Ti12 Cd5' 52.4(6) . . ?
O58 Ti12 O22 84.2(2) . . ?
O58 Ti12 O46 96.0(2) . . ?
O58 Ti12 O48 169.9(2) . . ?
O58 Ti12 O50 89.5(2) . . ?
C138 O1 Cd1 129.2(7) . . ?
C138 O1 Ti14 129.2(7) . . ?
C15 O2 Cd1 129.0(7) . . ?
C15 O2 Ti14 129.0(7) . . ?
C146 O3 Cd1 130.0(7) . . ?
C146 O3 Ti14 130.0(7) . . ?
C1 O4 Cd1 129.4(7) . . ?
C1 O4 Ti14 129.4(7) . . ?
C138 O5 Ti1 135.3(6) . . ?
C51 O6 Cd2 139.3(8) . . ?
C51 O7 H7 109.4 . . ?
C44 O8 Ti1 126.2(6) . . ?
C44 O9 Ti3 127.4(6) . . ?
C15 O10 Ti10 146.1(8) . . ?
Ti1 O11 Cd1 120.4(3) . . ?
Ti1 O11 Ti2 95.5(2) . . ?
Ti1 O11 Ti14 120.4(3) . . ?
Ti2 O11 Cd1 121.6(3) . . ?
Ti10 O11 Cd1 119.9(3) . . ?
Ti10 O11 Ti1 98.0(3) . . ?
Ti10 O11 Ti2 95.6(3) . . ?
Ti10 O11 Ti14 119.9(3) . . ?
Ti2' O12 C146 133.1(8) . . ?
C146 O12 Ti2 143.5(7) . . ?
C1 O13 Ti10 141.1(6) . . ?
C8 O14 Ti2 132.9(6) . . ?
C8 O14 Ti2' 120.9(6) . . ?
C8 O15 Ti9 140.3(6) . . ?
Ti2 O16 Ti9 129.6(3) . . ?
Ti2 O16 Ti11 95.5(2) . . ?
Ti9 O16 Ti2' 123.5(3) . . ?
Ti9 O16 Ti11 127.6(3) . . ?
Ti11 O16 Ti2' 108.9(3) . . ?
Cd5' O17 Ti10 131.6(11) . . ?
Ti2 O17 Cd5 124.0(3) . . ?
Ti2 O17 Ti10 106.2(3) . . ?
Ti10 O17 Cd5 117.8(3) . . ?
C139 O18 Ti11 140.6(6) . . ?
Ti1 O19 Cd2 131.0(3) . . ?
Ti1 O19 Ti3 101.4(2) . . ?
Ti3 O19 Cd2 122.0(3) . . ?
C139 O20 Cd2 130.2(7) . . ?
Ti1 O21 Ti2 109.5(3) . . ?
Ti1 O21 Ti2' 115.6(3) . . ?
Ti1 O21 Ti11 143.6(3) . . ?
Ti2 O21 Ti11 102.6(2) . . ?
Ti11 O21 Ti2' 100.7(2) . . ?
Ti9 O22 Cd5 124.4(2) . . ?
Ti9 O22 Cd5' 113.5(9) . . ?
Ti9 O22 Ti12 131.9(3) . . ?
Ti12 O22 Cd5 94.7(2) . . ?
Ti12 O22 Cd5' 108.1(10) . . ?
Ti8 O23 Cd3 115.8(3) . . ?
Ti8 O23 Ti11 143.2(3) . . ?
Ti11 O23 Cd3 99.9(2) . . ?
C124 O24 Ti9 132.2(5) . . ?
C124 O25 Ti8 131.1(5) . . ?
C153 O26 Cd3 118.7(6) . . ?
C153 O27 Ti8 128.7(6) . . ?
Cd3 O28 Cd2 108.1(2) . . ?
C79 O28 Cd2 114.9(7) . . ?
C79 O28 Cd3 130.9(7) . . ?
Cd2 O30 Cd3 100.42(17) . . ?
Ti4 O30 Cd2 128.3(3) . . ?
Ti4 O30 Cd3 103.2(2) . . ?
Ti4 O30 Ti11 96.7(2) . . ?
Ti11 O30 Cd2 124.5(3) . . ?
Ti11 O30 Cd3 98.2(2) . . ?
Ti3 O31 Cd4 118.3(3) . . ?
Ti3 O31 Ti4 147.0(3) . . ?
Ti3 O31 Ti13 118.3(3) . . ?
Ti4 O31 Cd4 94.7(2) . . ?
Ti4 O31 Ti13 94.7(2) . . ?
C22 O32 Ti10 142.9(6) . . ?
C22 O32' Ti10 119.7(10) . . ?
Cd5 O33 Cd4 112.8(3) . . ?
C22 O33 Cd4 129.1(5) . . ?
C22 O33 Cd5 115.8(6) . . ?
C22 O33 Ti13 129.1(5) . . ?
C65 O34 Ti3 136.1(10) . . ?
C65 O35 Cd2 129.1(9) . . ?
C64 O36 Ti3 148.0(6) . . ?
C64 O37 Cd4 131.7(7) . . ?
C64 O37 Ti13 131.7(7) . . ?
Ti4 O38 Cd5 119.2(3) . . ?
Ti4 O38 Cd5' 134.8(10) . . ?
Ti11 O38 Cd5 134.2(3) . . ?
Ti11 O38 Cd5' 119.1(10) . . ?
Ti11 O38 Ti4 100.5(2) . . ?
Ti4 O39 Cd3 102.2(2) . . ?
Ti6 O39 Cd3 116.5(3) . . ?
Ti6 O39 Ti4 139.8(3) . . ?
Ti4 O40 Cd4 99.1(2) . . ?
Ti4 O40 Ti13 99.1(2) . . ?
Ti5 O40 Cd4 121.5(2) . . ?
Ti5 O40 Ti4 138.6(3) . . ?
Ti5 O40 Ti13 121.5(2) . . ?
C72 O41 Cd4 124.5(6) . . ?
C72 O41 Ti13 124.5(6) . . ?
C72 O42 Ti4 135.8(6) . . ?
C81 O43 Cd3 123.6(5) . . ?
C81 O44 Ti6 138.4(6) . . ?
C29 O45 Cd5 129.1(5) . . ?
C29 O45 Cd5' 126.7(6) . . ?
C29 O46 Ti12 134.3(4) . . ?
C131 O47 Ti9 132.9(5) . . ?
C131 O48 Ti12 128.4(4) . . ?
Ti7 O49 Ti12 139.4(3) . . ?
C110 O50 Ti12 126.4(4) . . ?
C110 O51 Ti5 136.2(5) . . ?
C88 O52 Ti7 128.9(5) . . ?
C88 O53 Ti6 128.1(5) . . ?
C95 O54 Ti5 130.4(6) . . ?
C95 O55 Ti6 136.7(5) . . ?
C103 O56 Ti5 141.8(6) . . ?
C103 O57 Cd4 118.7(6) . . ?
C103 O57 Ti13 118.7(6) . . ?
Ti5 O58 Cd5 117.0(2) . . ?
Ti5 O58 Cd5' 122.8(3) . . ?
Ti5 O58 Ti12 133.4(3) . . ?
Ti12 O58 Cd5 102.9(2) . . ?
Ti12 O58 Cd5' 92.3(6) . . ?
Ti5 O60 Ti6 127.3(2) . . ?
Ti5 O60 Ti7 132.8(2) . . ?
Ti6 O60 Ti7 99.8(2) . . ?
Ti6 O61 Ti7 97.9(2) . . ?
Ti8 O61 Ti6 133.6(3) . . ?
Ti8 O61 Ti7 98.3(2) . . ?
Ti8 O62 Ti7 98.5(2) . . ?
Ti9 O62 Ti7 132.1(3) . . ?
Ti9 O62 Ti8 129.3(3) . . ?
C117 O63 Ti8 126.6(5) . . ?
Ti3 O64 Ti1 96.0(2) . . ?
Ti3 O64 Ti10 162.8(3) . . ?
Ti10 O64 Ti1 101.1(2) . . ?
C117 O65 Ti7 129.4(5) . . ?
C159 N1 Cd1 170.4(14) . . ?
C159 N1 Ti14 170.4(14) . . ?
O4 C1 O13 126.7(9) . . ?
O4 C1 C2 117.3(9) . . ?
O13 C1 C2 116.0(9) . . ?
C3 C2 C1 120.3(10) . . ?
C3 C2 C7 121.4(10) . . ?
C7 C2 C1 118.3(9) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.5(11) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(11) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 122.9(12) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.9(13) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 C6 118.5(12) . . ?
C2 C7 H7A 120.8 . . ?
C6 C7 H7A 120.8 . . ?
O14 C8 Ti2' 34.5(4) . . ?
O14 C8 C9 117.9(9) . . ?
O15 C8 Ti2' 100.3(5) . . ?
O15 C8 O14 123.5(8) . . ?
O15 C8 C9 118.5(9) . . ?
C9 C8 Ti2' 130.7(7) . . ?
C10 C9 C8 122.3(11) . . ?
C10 C9 C14 120.0(11) . . ?
C14 C9 C8 117.7(10) . . ?
C9 C10 H10 118.6 . . ?
C9 C10 C11 122.8(14) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 122.7 . . ?
C10 C11 C12 114.7(14) . . ?
C12 C11 H11 122.7 . . ?
C11 C12 H12 118.4 . . ?
C13 C12 C11 123.1(13) . . ?
C13 C12 H12 118.4 . . ?
C12 C13 H13 122.0 . . ?
C12 C13 C14 116.0(15) . . ?
C14 C13 H13 122.0 . . ?
C9 C14 C13 122.9(13) . . ?
C9 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
O2 C15 C16 118.1(10) . . ?
O10 C15 O2 123.0(10) . . ?
O10 C15 C16 118.8(11) . . ?
C17 C16 C15 120.9(8) . . ?
C17 C16 C21 120.0 . . ?
C21 C16 C15 119.0(8) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
O32 C22 C38 117.7(9) . . ?
O32' C22 C38 121.4(10) . . ?
O33 C22 O32 121.4(8) . . ?
O33 C22 O32' 96.6(9) . . ?
O33 C22 C38 120.8(9) . . ?
C24 C23 C138 120.6(11) . . ?
C28 C23 C24 119.5(11) . . ?
C28 C23 C138 119.5(10) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.3(14) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(16) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.3(13) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(13) . . ?
C28 C27 H27 120.7 . . ?
C23 C28 C27 119.4(12) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
O45 C29 O46 123.5(7) . . ?
O45 C29 C30 120.5(8) . . ?
O46 C29 C30 116.0(6) . . ?
C31 C30 C29 118.9(7) . . ?
C35 C30 C29 121.4(8) . . ?
C35 C30 C31 119.5(8) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(9) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(10) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.5 . . ?
C36 C33 C32 119.0(9) . . ?
C36 C33 H33 120.5 . . ?
C59 C34 H34 121.1 . . ?
C59 C34 C63 117.8(15) . . ?
C63 C34 H34 121.1 . . ?
C30 C35 H35 120.2 . . ?
C30 C35 C36 119.7(9) . . ?
C36 C35 H35 120.2 . . ?
C33 C36 C35 120.6(8) . . ?
C33 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C39 C38 C22 122.2(11) . . ?
C39 C38 C43 116.3(11) . . ?
C43 C38 C22 121.2(11) . . ?
C38 C39 H39 117.9 . . ?
C40 C39 C38 124.2(14) . . ?
C40 C39 H39 117.9 . . ?
C155 C040 H040 121.0 . . ?
C157 C040 H040 121.0 . . ?
C157 C040 C155 118.1(12) . . ?
C39 C40 H40 121.2 . . ?
C39 C40 C41 117.7(15) . . ?
C41 C40 H40 121.2 . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.2(15) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 H42 121.8 . . ?
C41 C42 C43 116.3(16) . . ?
C43 C42 H42 121.8 . . ?
C38 C43 C42 123.2(15) . . ?
C38 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
O8 C44 C45 118.7(10) . . ?
O9 C44 O8 123.9(9) . . ?
O9 C44 C45 117.4(10) . . ?
C46 C45 C44 122.5(12) . . ?
C46 C45 C50 118.8(11) . . ?
C50 C45 C44 118.6(10) . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(15) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(15) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(13) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(15) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 120.6(13) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
O6 C51 O7 122.2(12) . . ?
O6 C51 C52 123.3(11) . . ?
O7 C51 C52 114.5(10) . . ?
C53 C52 C51 121.9(13) . . ?
C57 C52 C51 120.0(11) . . ?
C57 C52 C53 118.0(14) . . ?
C52 C53 H53 118.7 . . ?
C54 C53 C52 122.6(15) . . ?
C54 C53 H53 118.7 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C61 119.3(14) . . ?
C61 C54 H54 120.4 . . ?
C58 C55 H55 120.7 . . ?
C63 C55 H55 120.7 . . ?
C63 C55 C58 118.5(14) . . ?
C57 C56 H56 120.0 . . ?
C61 C56 H56 120.0 . . ?
C61 C56 C57 119.9(16) . . ?
C52 C57 C56 119.7(14) . . ?
C52 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C55 C58 H58 120.0 . . ?
C55 C58 C60 120.0(16) . . ?
C60 C58 H58 120.0 . . ?
C34 C59 H59 119.0 . . ?
C60 C59 C34 122.1(18) . . ?
C60 C59 H59 119.0 . . ?
C58 C60 H60 120.0 . . ?
C59 C60 C58 120.0(16) . . ?
C59 C60 H60 120.0 . . ?
C54 C61 H61 119.9 . . ?
C56 C61 C54 120.2(18) . . ?
C56 C61 H61 119.9 . . ?
C55 C63 C34 121.4(11) . . ?
C55 C63 C64 128.4(11) . . ?
C64 C63 C34 110.2(10) . . ?
O37 C64 O36 106.3(8) . . ?
O37 C64 C63 137.4(10) . . ?
C63 C64 O36 113.2(8) . . ?
O34 C65 O35 127.4(14) . . ?
O34 C65 C66 113.8(14) . . ?
O35 C65 C66 118.7(13) . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C66 C65 120.3(10) . . ?
C67 C66 C71 120.0 . . ?
C71 C66 C65 119.3(10) . . ?
C66 C71 H71 120.0 . . ?
C70 C71 C66 120.0 . . ?
C70 C71 H71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
O41 C72 O42 125.3(9) . . ?
O41 C72 C73 120.1(9) . . ?
O42 C72 C73 114.6(8) . . ?
C74 C73 C72 118.5(10) . . ?
C78 C73 C72 121.5(9) . . ?
C78 C73 C74 119.8(10) . . ?
C73 C74 H74 121.0 . . ?
C75 C74 C73 118.1(12) . . ?
C75 C74 H74 121.0 . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.4(14) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 119.6 . . ?
C75 C76 C77 120.7(13) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 H77 120.2 . . ?
C78 C77 C76 119.7(14) . . ?
C78 C77 H77 120.2 . . ?
C73 C78 C77 119.9(11) . . ?
C73 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
O28 C79 C80 116.4(10) . . ?
O29 C79 O28 123.6(12) . . ?
O29 C79 C80 120.0(11) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O43 C81 O44 122.9(8) . . ?
O43 C81 C82 120.9(8) . . ?
O44 C81 C82 116.2(9) . . ?
C83 C82 C81 120.6(11) . . ?
C87 C82 C81 120.7(10) . . ?
C87 C82 C83 118.5(11) . . ?
C82 C83 H83 121.0 . . ?
C82 C83 C84 118.0(13) . . ?
C84 C83 H83 121.0 . . ?
C83 C84 H84 117.9 . . ?
C85 C84 C83 124.2(14) . . ?
C85 C84 H84 117.9 . . ?
C84 C85 H85 121.5 . . ?
C84 C85 C86 116.9(16) . . ?
C86 C85 H85 121.5 . . ?
C85 C86 H86 119.6 . . ?
C85 C86 C87 120.8(17) . . ?
C87 C86 H86 119.6 . . ?
C82 C87 C86 120.5(14) . . ?
C82 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
O52 C88 C89 117.4(7) . . ?
O53 C88 O52 123.3(8) . . ?
O53 C88 C89 119.2(7) . . ?
C90 C89 C88 121.2(8) . . ?
C90 C89 C94 118.8(9) . . ?
C94 C89 C88 120.0(8) . . ?
C89 C90 H90 118.8 . . ?
C91 C90 C89 122.5(11) . . ?
C91 C90 H90 118.8 . . ?
C90 C91 H91 121.1 . . ?
C90 C91 C92 117.7(12) . . ?
C92 C91 H91 121.1 . . ?
C91 C92 H92 119.4 . . ?
C93 C92 C91 121.3(11) . . ?
C93 C92 H92 119.4 . . ?
C92 C93 H93 120.7 . . ?
C92 C93 C94 118.6(12) . . ?
C94 C93 H93 120.7 . . ?
C89 C94 C93 121.0(10) . . ?
C89 C94 H94 119.5 . . ?
C93 C94 H94 119.5 . . ?
O54 C95 O55 123.4(7) . . ?
O54 C95 C96 117.2(8) . . ?
O55 C95 C96 119.3(7) . . ?
C97 C96 C95 119.0(8) . . ?
C102 C96 C95 120.4(8) . . ?
C102 C96 C97 120.6(9) . . ?
C96 C97 H97 120.6 . . ?
C96 C97 C98 118.8(10) . . ?
C98 C97 H97 120.6 . . ?
C97 C98 H98 119.8 . . ?
C100 C98 C97 120.3(10) . . ?
C100 C98 H98 119.8 . . ?
C98 C100 H100 119.8 . . ?
C98 C100 C101 120.4(11) . . ?
C101 C100 H100 119.8 . . ?
C100 C101 H101 120.6 . . ?
C102 C101 C100 118.8(12) . . ?
C102 C101 H101 120.6 . . ?
C96 C102 C101 121.0(10) . . ?
C96 C102 H102 119.5 . . ?
C101 C102 H102 119.5 . . ?
O56 C103 C104 116.4(9) . . ?
O57 C103 O56 122.5(9) . . ?
O57 C103 C104 120.4(9) . . ?
C107 C108 H108 120.0 . . ?
C107 C108 C109 120.0 . . ?
C109 C108 H108 120.0 . . ?
C108 C107 H107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C107 C106 H106 120.0 . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C104 C103 120.2(7) . . ?
C105 C104 C109 120.0 . . ?
C109 C104 C103 119.4(7) . . ?
C108 C109 H109 120.0 . . ?
C104 C109 C108 120.0 . . ?
C104 C109 H109 120.0 . . ?
O50 C110 C111 116.6(6) . . ?
O51 C110 O50 124.3(7) . . ?
O51 C110 C111 119.1(7) . . ?
C112 C111 C110 118.6(7) . . ?
C116 C111 C110 121.9(7) . . ?
C116 C111 C112 119.4(8) . . ?
C111 C112 H112 120.4 . . ?
C113 C112 C111 119.2(8) . . ?
C113 C112 H112 120.4 . . ?
C112 C113 H113 119.6 . . ?
C114 C113 C112 120.7(9) . . ?
C114 C113 H113 119.6 . . ?
C113 C114 H114 120.4 . . ?
C113 C114 C115 119.2(9) . . ?
C115 C114 H114 120.4 . . ?
C114 C115 H115 119.6 . . ?
C116 C115 C114 120.8(9) . . ?
C116 C115 H115 119.6 . . ?
C111 C116 H116 119.7 . . ?
C115 C116 C111 120.6(8) . . ?
C115 C116 H116 119.7 . . ?
O63 C117 O65 123.4(7) . . ?
O63 C117 C118 118.1(8) . . ?
O65 C117 C118 118.5(7) . . ?
C119 C118 C117 120.2(9) . . ?
C119 C118 C123 119.5(10) . . ?
C123 C118 C117 120.3(9) . . ?
C118 C119 H119 121.0 . . ?
C118 C119 C120 118.0(13) . . ?
C120 C119 H119 121.0 . . ?
C119 C120 H120 119.1 . . ?
C121 C120 C119 121.8(15) . . ?
C121 C120 H120 119.1 . . ?
C120 C121 H121 119.9 . . ?
C122 C121 C120 120.1(12) . . ?
C122 C121 H121 119.9 . . ?
C121 C122 H122 119.2 . . ?
C121 C122 C123 121.5(13) . . ?
C123 C122 H122 119.2 . . ?
C118 C123 C122 118.6(11) . . ?
C118 C123 H123 120.7 . . ?
C122 C123 H123 120.7 . . ?
O24 C124 O25 124.4(8) . . ?
O24 C124 C125 118.9(8) . . ?
O25 C124 C125 116.6(8) . . ?
C126 C125 C124 120.9(9) . . ?
C126 C125 C130 120.2(10) . . ?
C130 C125 C124 118.9(9) . . ?
C125 C126 H126 120.7 . . ?
C125 C126 C127 118.5(11) . . ?
C127 C126 H126 120.7 . . ?
C126 C127 H127 119.5 . . ?
C128 C127 C126 121.0(12) . . ?
C128 C127 H127 119.5 . . ?
C127 C128 H128 119.7 . . ?
C127 C128 C129 120.6(11) . . ?
C129 C128 H128 119.7 . . ?
C128 C129 H129 119.2 . . ?
C128 C129 C130 121.6(12) . . ?
C130 C129 H129 119.2 . . ?
C125 C130 H130 121.0 . . ?
C129 C130 C125 117.9(11) . . ?
C129 C130 H130 121.0 . . ?
O47 C131 O48 125.1(7) . . ?
O47 C131 C132 118.1(7) . . ?
O48 C131 C132 116.8(7) . . ?
C133 C132 C131 121.1(8) . . ?
C133 C132 C137 119.0(8) . . ?
C137 C132 C131 119.8(8) . . ?
C132 C133 H133 119.4 . . ?
C132 C133 C134 121.3(9) . . ?
C134 C133 H133 119.4 . . ?
C133 C134 H134 120.8 . . ?
C135 C134 C133 118.3(10) . . ?
C135 C134 H134 120.8 . . ?
C134 C135 H135 118.9 . . ?
C134 C135 C136 122.3(10) . . ?
C136 C135 H135 118.9 . . ?
C135 C136 H136 120.5 . . ?
C135 C136 C137 119.0(9) . . ?
C137 C136 H136 120.5 . . ?
C132 C137 H137 119.9 . . ?
C136 C137 C132 120.1(9) . . ?
C136 C137 H137 119.9 . . ?
O1 C138 O5 125.2(9) . . ?
O1 C138 C23 119.2(10) . . ?
O5 C138 C23 115.5(9) . . ?
O18 C139 C140 115.3(9) . . ?
O20 C139 O18 125.8(9) . . ?
O20 C139 C140 118.9(8) . . ?
C141 C140 C139 117.5(10) . . ?
C145 C140 C139 119.6(9) . . ?
C145 C140 C141 122.8(11) . . ?
C140 C141 H141 122.3 . . ?
C142 C141 C140 115.4(13) . . ?
C142 C141 H141 122.3 . . ?
C141 C142 H142 117.7 . . ?
C141 C142 C143 124.6(14) . . ?
C143 C142 H142 117.7 . . ?
C142 C143 H143 121.5 . . ?
C144 C143 C142 116.9(13) . . ?
C144 C143 H143 121.5 . . ?
C143 C144 H144 119.0 . . ?
C143 C144 C145 122.0(14) . . ?
C145 C144 H144 119.0 . . ?
C140 C145 C144 117.9(12) . . ?
C140 C145 H145 121.1 . . ?
C144 C145 H145 121.1 . . ?
O3 C146 Ti2' 114.0(8) . . ?
O3 C146 O12 121.1(10) . . ?
O3 C146 C147 118.4(10) . . ?
O12 C146 Ti2' 21.2(4) . . ?
O12 C146 C147 120.4(10) . . ?
C147 C146 Ti2' 123.5(8) . . ?
C148 C147 C146 121.7(11) . . ?
C152 C147 C146 119.3(10) . . ?
C152 C147 C148 118.8(12) . . ?
C147 C148 H148 118.9 . . ?
C149 C148 C147 122.2(13) . . ?
C149 C148 H148 118.9 . . ?
C148 C149 H149 120.6 . . ?
C148 C149 C150 118.8(13) . . ?
C150 C149 H149 120.6 . . ?
C149 C150 H150 118.8 . . ?
C151 C150 C149 122.3(14) . . ?
C151 C150 H150 118.8 . . ?
C150 C151 H151 121.6 . . ?
C150 C151 C152 116.8(14) . . ?
C152 C151 H151 121.6 . . ?
C147 C152 C151 120.9(12) . . ?
C147 C152 H152 119.5 . . ?
C151 C152 H152 119.5 . . ?
O26 C153 O27 125.2(9) . . ?
O26 C153 C154 120.9(8) . . ?
O27 C153 C154 113.9(8) . . ?
C155 C154 C153 121.9(9) . . ?
C155 C154 C156 120.7(10) . . ?
C156 C154 C153 117.5(9) . . ?
C040 C155 H155 119.9 . . ?
C154 C155 C040 120.2(10) . . ?
C154 C155 H155 119.9 . . ?
C154 C156 H156 121.8 . . ?
C158 C156 C154 116.4(10) . . ?
C158 C156 H156 121.8 . . ?
C040 C157 H157 118.7 . . ?
C040 C157 C158 122.7(12) . . ?
C158 C157 H157 118.7 . . ?
C156 C158 H158 119.1 . . ?
C157 C158 C156 121.9(11) . . ?
C157 C158 H158 119.1 . . ?
N1 C159 C161 176.1(19) . . ?
C159 C161 H16A 109.5 . . ?
C159 C161 H16B 109.5 . . ?
C159 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
N2 C162 C163 170(4) . . ?
C162 C163 H16D 109.5 . . ?
C162 C163 H16E 109.5 . . ?
C162 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
N3 C164 C165 177.2(17) . . ?
C164 C165 H16G 109.5 . . ?
C164 C165 H16H 109.5 . . ?
C164 C165 H16I 109.5 . . ?
H16G C165 H16H 109.5 . . ?
H16G C165 H16I 109.5 . . ?
H16H C165 H16I 109.5 . . ?
C167 C166 N4 168(5) . . ?
C166 C167 H16J 109.5 . . ?
C166 C167 H16K 109.5 . . ?
C166 C167 H16L 109.5 . . ?
H16J C167 H16K 109.5 . . ?
H16J C167 H16L 109.5 . . ?
H16K C167 H16L 109.5 . . ?
N5 C169 C170 145(4) . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17B 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
O31 Ti13 Ti4 36.28(14) . . ?
O33 Ti13 Ti4 87.54(15) . . ?
O33 Ti13 O31 76.53(19) . . ?
O37 Ti13 Ti4 130.39(19) . . ?
O37 Ti13 O31 96.2(2) . . ?
O37 Ti13 O33 94.4(2) . . ?
O37 Ti13 O40 167.4(2) . . ?
O37 Ti13 O41 91.8(3) . . ?
O37 Ti13 O57 93.6(3) . . ?
O40 Ti13 Ti4 37.06(13) . . ?
O40 Ti13 O31 71.41(19) . . ?
O40 Ti13 O33 85.11(19) . . ?
O41 Ti13 Ti4 77.16(17) . . ?
O41 Ti13 O31 88.1(2) . . ?
O41 Ti13 O33 163.9(2) . . ?
O41 Ti13 O40 85.6(2) . . ?
O57 Ti13 Ti4 133.9(2) . . ?
O57 Ti13 O31 170.1(2) . . ?
O57 Ti13 O33 104.5(2) . . ?
O57 Ti13 O40 98.7(2) . . ?
O57 Ti13 O41 89.9(3) . . ?
O2 Ti14 O1 92.8(3) . . ?
O2 Ti14 O4 90.1(3) . . ?
O2 Ti14 N1 83.0(4) . . ?
O3 Ti14 O1 88.5(3) . . ?
O3 Ti14 O2 175.8(3) . . ?
O3 Ti14 O4 88.5(3) . . ?
O3 Ti14 N1 92.9(4) . . ?
O4 Ti14 O1 177.0(3) . . ?
O11 Ti14 O1 93.1(2) . . ?
O11 Ti14 O2 91.3(3) . . ?
O11 Ti14 O3 92.6(3) . . ?
O11 Ti14 O4 87.2(2) . . ?
O11 Ti14 N1 172.6(3) . . ?
N1 Ti14 O1 92.1(3) . . ?
N1 Ti14 O4 88.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C138 O5 17.6(17) . . . . ?
Cd1 O1 C138 C23 -164.4(8) . . . . ?
Cd1 O2 C15 O10 8.4(16) . . . . ?
Cd1 O2 C15 C16 -170.2(6) . . . . ?
Cd1 O3 C146 O12 -17.1(15) . . . . ?
Cd1 O3 C146 C147 162.2(8) . . . . ?
Cd1 O4 C1 O13 12.4(19) . . . . ?
Cd1 O4 C1 C2 -167.5(7) . . . . ?
Cd2 O6 C51 O7 17(2) . . . . ?
Cd2 O6 C51 C52 -160.7(10) . . . . ?
Cd2 O20 C139 O18 -28.4(15) . . . . ?
Cd2 O20 C139 C140 152.1(7) . . . . ?
Cd2 O28 C79 O29 -3.0(17) . . . . ?
Cd2 O28 C79 C80 176.3(10) . . . . ?
Cd2 O35 C65 O34 -6(3) . . . . ?
Cd2 O35 C65 C66 174.0(9) . . . . ?
Cd3 Ti4 O38 Cd5 -170.9(2) . . . . ?
Cd3 Ti4 O38 Cd5' -175.5(6) . . . . ?
Cd3 Ti4 O38 Ti11 32.8(2) . . . . ?
Cd3 Ti11 O38 Cd5 174.9(3) . . . . ?
Cd3 Ti11 O38 Cd5' 168.2(4) . . . . ?
Cd3 Ti11 O38 Ti4 -34.4(2) . . . . ?
Cd3 O26 C153 O27 6.8(13) . . . . ?
Cd3 O26 C153 C154 -172.6(6) . . . . ?
Cd3 O28 C79 O29 -151.5(11) . . . . ?
Cd3 O28 C79 C80 27.8(17) . . . . ?
Cd3 O43 C81 O44 7.6(14) . . . . ?
Cd3 O43 C81 C82 -170.2(7) . . . . ?
Cd4 Ti4 O38 Cd5 5.2(3) . . . . ?
Cd4 Ti4 O38 Ti11 -151.13(17) . . . . ?
Cd4 O33 C22 O32 -134.3(7) . . . . ?
Cd4 O33 C22 C38 48.1(11) . . . . ?
Cd4 O37 C64 O36 21.2(11) . . . . ?
Cd4 O37 C64 C63 179.0(8) . . . . ?
Cd4 O41 C72 O42 -4.1(14) . . . . ?
Cd4 O41 C72 C73 176.6(7) . . . . ?
Cd4 O57 C103 O56 5.1(15) . . . . ?
Cd4 O57 C103 C104 -165.5(8) . . . . ?
Cd5 Ti12 O49 Ti7 -0.2(5) . . . . ?
Cd5 Ti12 O58 Ti5 148.8(5) . . . . ?
Cd5 O33 C22 O32 27.2(10) . . . . ?
Cd5 O33 C22 C38 -150.3(6) . . . . ?
Cd5 O45 C29 O46 5.7(12) . . . . ?
Cd5 O45 C29 C30 -174.8(6) . . . . ?
Cd5' Ti9 O22 Ti12 147.7(8) . . . . ?
Cd5' Ti12 O49 Ti7 -12.0(8) . . . . ?
Cd5' Ti12 O58 Ti5 141.6(6) . . . . ?
Cd5' O45 C29 O46 -12.6(15) . . . . ?
Cd5' O45 C29 C30 166.9(11) . . . . ?
Ti1 Ti2 O17 Cd5 101.2(3) . . . . ?
Ti1 Ti2 O17 Ti10 -40.4(2) . . . . ?
Ti1 Ti3 O31 Cd4 141.71(19) . . . . ?
Ti1 Ti3 O31 Ti4 -38.1(6) . . . . ?
Ti1 Ti3 O31 Ti13 141.71(19) . . . . ?
Ti1 Ti10 O17 Cd5 -102.7(2) . . . . ?
Ti1 Ti10 O17 Cd5' -101.2(5) . . . . ?
Ti1 Ti10 O17 Ti2 41.7(2) . . . . ?
Ti1 O5 C138 O1 36.2(17) . . . . ?
Ti1 O5 C138 C23 -141.8(8) . . . . ?
Ti1 O8 C44 O9 7.3(12) . . . . ?
Ti1 O8 C44 C45 -172.7(6) . . . . ?
Ti2 Ti1 O19 Cd2 -67.5(4) . . . . ?
Ti2 Ti1 O19 Ti3 85.4(3) . . . . ?
Ti2 Ti10 O17 Cd5 -144.4(5) . . . . ?
Ti2 Ti11 O38 Cd5 -6.9(3) . . . . ?
Ti2 Ti11 O38 Ti4 143.8(2) . . . . ?
Ti2 O12 C146 O3 -38.3(17) . . . . ?
Ti2 O12 C146 C147 142.4(10) . . . . ?
Ti2 O14 C8 O15 -16.9(14) . . . . ?
Ti2 O14 C8 C9 159.6(7) . . . . ?
Ti2' O12 C146 O3 -75.9(15) . . . . ?
Ti2' O12 C146 C147 104.9(13) . . . . ?
Ti2' O14 C8 O15 -54.3(12) . . . . ?
Ti2' O14 C8 C9 122.2(8) . . . . ?
Ti2' C8 C9 C10 42.6(15) . . . . ?
Ti2' C8 C9 C14 -135.0(9) . . . . ?
Ti2' C146 C147 C148 -171.2(10) . . . . ?
Ti2' C146 C147 C152 13.1(17) . . . . ?
Ti3 Ti1 O19 Cd2 -152.9(5) . . . . ?
Ti3 O9 C44 O8 -1.0(13) . . . . ?
Ti3 O9 C44 C45 179.0(6) . . . . ?
Ti3 O34 C65 O35 -28(3) . . . . ?
Ti3 O34 C65 C66 151.4(9) . . . . ?
Ti3 O36 C64 O37 48.1(13) . . . . ?
Ti3 O36 C64 C63 -115.7(10) . . . . ?
Ti4 Ti11 O38 Cd5 -150.7(5) . . . . ?
Ti4 Ti11 O38 Cd5' -157.3(6) . . . . ?
Ti4 O42 C72 O41 18.6(15) . . . . ?
Ti4 O42 C72 C73 -162.1(7) . . . . ?
Ti5 O51 C110 O50 -16.6(12) . . . . ?
Ti5 O51 C110 C111 161.7(6) . . . . ?
Ti5 O54 C95 O55 20.9(12) . . . . ?
Ti5 O54 C95 C96 -158.2(6) . . . . ?
Ti5 O56 C103 O57 -64.3(17) . . . . ?
Ti5 O56 C103 C104 106.6(10) . . . . ?
Ti6 Ti7 O49 Ti12 -51.4(5) . . . . ?
Ti6 O44 C81 O43 41.5(15) . . . . ?
Ti6 O44 C81 C82 -140.6(8) . . . . ?
Ti6 O53 C88 O52 -15.2(12) . . . . ?
Ti6 O53 C88 C89 166.1(6) . . . . ?
Ti6 O55 C95 O54 16.7(13) . . . . ?
Ti6 O55 C95 C96 -164.2(6) . . . . ?
Ti7 Ti6 O39 Cd3 100.8(2) . . . . ?
Ti7 Ti6 O39 Ti4 -61.8(5) . . . . ?
Ti7 Ti8 O23 Cd3 -101.3(2) . . . . ?
Ti7 Ti8 O23 Ti11 63.4(5) . . . . ?
Ti7 Ti8 O61 Ti6 109.3(4) . . . . ?
Ti7 O52 C88 O53 4.8(12) . . . . ?
Ti7 O52 C88 C89 -176.5(5) . . . . ?
Ti7 O65 C117 O63 -15.9(12) . . . . ?
Ti7 O65 C117 C118 160.7(6) . . . . ?
Ti8 Ti7 O49 Ti12 57.7(5) . . . . ?
Ti8 O25 C124 O24 -33.9(13) . . . . ?
Ti8 O25 C124 C125 143.1(7) . . . . ?
Ti8 O27 C153 O26 -69.4(12) . . . . ?
Ti8 O27 C153 C154 110.0(8) . . . . ?
Ti8 O63 C117 O65 22.6(11) . . . . ?
Ti8 O63 C117 C118 -153.9(6) . . . . ?
Ti9 Cd5' O17 Ti10 173.3(4) . . . . ?
Ti9 O15 C8 Ti2' -21.8(10) . . . . ?
Ti9 O15 C8 O14 6.1(15) . . . . ?
Ti9 O15 C8 C9 -170.4(6) . . . . ?
Ti9 O24 C124 O25 -6.6(14) . . . . ?
Ti9 O24 C124 C125 176.4(6) . . . . ?
Ti9 O47 C131 O48 15.1(12) . . . . ?
Ti9 O47 C131 C132 -166.8(5) . . . . ?
Ti10 Ti1 O19 Cd2 -139.0(2) . . . . ?
Ti10 Ti1 O19 Ti3 14.0(3) . . . . ?
Ti10 Ti2 O17 Cd5 141.6(5) . . . . ?
Ti10 O10 C15 O2 -4.4(19) . . . . ?
Ti10 O10 C15 C16 174.2(7) . . . . ?
Ti10 O13 C1 O4 3(2) . . . . ?
Ti10 O13 C1 C2 -177.4(7) . . . . ?
Ti10 O32 C22 O33 33.0(15) . . . . ?
Ti10 O32 C22 C38 -149.4(8) . . . . ?
Ti10 O32' C22 O33 -101.0(10) . . . . ?
Ti10 O32' C22 C38 126.6(10) . . . . ?
Ti11 Ti2 O17 Cd5 28.7(3) . . . . ?
Ti11 Ti2 O17 Ti10 -112.9(2) . . . . ?
Ti11 Ti4 O38 Cd5 156.3(4) . . . . ?
Ti11 Ti4 O38 Cd5' 151.7(7) . . . . ?
Ti11 O18 C139 O20 -4.1(17) . . . . ?
Ti11 O18 C139 C140 175.5(7) . . . . ?
Ti12 Cd5' O17 Ti10 -129.8(18) . . . . ?
Ti12 O46 C29 O45 -7.0(12) . . . . ?
Ti12 O46 C29 C30 173.5(5) . . . . ?
Ti12 O48 C131 O47 23.1(11) . . . . ?
Ti12 O48 C131 C132 -155.0(5) . . . . ?
Ti12 O50 C110 O51 -19.7(11) . . . . ?
Ti12 O50 C110 C111 162.0(5) . . . . ?
O2 C15 C16 C17 -10.6(12) . . . . ?
O2 C15 C16 C21 172.8(8) . . . . ?
O3 C146 C147 C148 -15.2(18) . . . . ?
O3 C146 C147 C152 169.1(12) . . . . ?
O4 C1 C2 C3 -168.3(11) . . . . ?
O4 C1 C2 C7 11.6(17) . . . . ?
O5 Ti1 O19 Cd2 45.4(4) . . . . ?
O5 Ti1 O19 Ti3 -161.7(2) . . . . ?
O6 C51 C52 C53 -166.3(14) . . . . ?
O6 C51 C52 C57 15(2) . . . . ?
O7 C51 C52 C53 16(2) . . . . ?
O7 C51 C52 C57 -162.9(14) . . . . ?
O8 Ti1 O19 Cd2 127.6(3) . . . . ?
O8 Ti1 O19 Ti3 -79.4(3) . . . . ?
O8 C44 C45 C46 -177.4(10) . . . . ?
O8 C44 C45 C50 2.1(13) . . . . ?
O9 C44 C45 C46 2.6(15) . . . . ?
O9 C44 C45 C50 -177.9(9) . . . . ?
O10 C15 C16 C17 170.8(7) . . . . ?
O10 C15 C16 C21 -5.9(12) . . . . ?
O11 Ti1 O19 Cd2 -121.0(6) . . . . ?
O11 Ti1 O19 Ti3 31.9(8) . . . . ?
O11 Ti2 O17 Cd5 142.5(4) . . . . ?
O11 Ti2 O17 Ti10 0.9(3) . . . . ?
O11 Ti10 O17 Cd5 -145.4(3) . . . . ?
O11 Ti10 O17 Cd5' -143.9(6) . . . . ?
O11 Ti10 O17 Ti2 -1.0(3) . . . . ?
O12 Ti2 O17 Cd5 -173.6(6) . . . . ?
O12 Ti2 O17 Ti10 44.8(9) . . . . ?
O12 Ti2' O14 C8 -102.7(10) . . . . ?
O12 C146 C147 C148 164.0(12) . . . . ?
O12 C146 C147 C152 -11.6(18) . . . . ?
O13 Ti10 O17 Cd5 118.7(3) . . . . ?
O13 Ti10 O17 Cd5' 120.2(6) . . . . ?
O13 Ti10 O17 Ti2 -96.9(3) . . . . ?
O13 C1 C2 C3 11.8(16) . . . . ?
O13 C1 C2 C7 -168.3(12) . . . . ?
O14 Ti2 O17 Cd5 -110.9(3) . . . . ?
O14 Ti2 O17 Ti10 107.5(3) . . . . ?
O14 Ti2' O12 C146 7.9(16) . . . . ?
O14 C8 C9 C10 3.4(15) . . . . ?
O14 C8 C9 C14 -174.2(9) . . . . ?
O15 Ti9 O22 Cd5 102.8(3) . . . . ?
O15 Ti9 O22 Cd5' 93.4(7) . . . . ?
O15 Ti9 O22 Ti12 -118.9(3) . . . . ?
O15 C8 C9 C10 -179.9(10) . . . . ?
O15 C8 C9 C14 2.5(14) . . . . ?
O16 Ti2 O17 Cd5 -15.9(4) . . . . ?
O16 Ti2 O17 Ti10 -157.5(3) . . . . ?
O16 Ti2' O12 C146 -144.9(10) . . . . ?
O16 Ti2' O14 C8 57.4(8) . . . . ?
O16 Ti9 O22 Cd5 13.0(3) . . . . ?
O16 Ti9 O22 Cd5' 3.6(7) . . . . ?
O16 Ti9 O22 Ti12 151.3(3) . . . . ?
O16 Ti11 O38 Cd5 33.3(4) . . . . ?
O16 Ti11 O38 Cd5' 26.6(5) . . . . ?
O16 Ti11 O38 Ti4 -176.0(3) . . . . ?
O18 C139 C140 C141 168.8(9) . . . . ?
O18 C139 C140 C145 -12.4(15) . . . . ?
O19 Ti3 O31 Cd4 -179.9(2) . . . . ?
O19 Ti3 O31 Ti4 0.3(6) . . . . ?
O19 Ti3 O31 Ti13 -179.9(2) . . . . ?
O20 C139 C140 C141 -11.7(14) . . . . ?
O20 C139 C140 C145 167.2(11) . . . . ?
O21 Ti1 O19 Cd2 -50.7(3) . . . . ?
O21 Ti1 O19 Ti3 102.3(2) . . . . ?
O21 Ti2 O17 Cd5 67.9(3) . . . . ?
O21 Ti2 O17 Ti10 -73.6(3) . . . . ?
O21 Ti2' O12 C146 156.8(11) . . . . ?
O21 Ti2' O14 C8 121.5(7) . . . . ?
O21 Ti11 O38 Cd5 -44.1(4) . . . . ?
O21 Ti11 O38 Cd5' -50.7(5) . . . . ?
O21 Ti11 O38 Ti4 106.6(2) . . . . ?
O22 Cd5' O17 Ti10 -160.8(7) . . . . ?
O22 Ti12 O49 Ti7 -45.0(4) . . . . ?
O22 Ti12 O58 Cd5 -27.4(2) . . . . ?
O22 Ti12 O58 Cd5' -20.2(5) . . . . ?
O22 Ti12 O58 Ti5 121.4(4) . . . . ?
O23 Ti8 O61 Ti6 3.8(4) . . . . ?
O23 Ti8 O61 Ti7 -105.5(2) . . . . ?
O23 Ti11 O38 Cd5 128.8(4) . . . . ?
O23 Ti11 O38 Cd5' 122.2(5) . . . . ?
O23 Ti11 O38 Ti4 -80.5(3) . . . . ?
O24 Ti9 O22 Cd5 153.5(11) . . . . ?
O24 Ti9 O22 Cd5' 144.1(13) . . . . ?
O24 Ti9 O22 Ti12 -68.2(14) . . . . ?
O24 C124 C125 C126 -176.8(10) . . . . ?
O24 C124 C125 C130 3.6(15) . . . . ?
O25 Ti8 O23 Cd3 127.2(3) . . . . ?
O25 Ti8 O23 Ti11 -68.1(5) . . . . ?
O25 Ti8 O61 Ti6 159.6(10) . . . . ?
O25 Ti8 O61 Ti7 50.3(13) . . . . ?
O25 C124 C125 C126 6.0(15) . . . . ?
O25 C124 C125 C130 -173.5(10) . . . . ?
O26 C153 C154 C155 -166.1(10) . . . . ?
O26 C153 C154 C156 15.1(14) . . . . ?
O27 Ti8 O23 Cd3 36.0(3) . . . . ?
O27 Ti8 O23 Ti11 -159.3(5) . . . . ?
O27 Ti8 O61 Ti6 -89.8(4) . . . . ?
O27 Ti8 O61 Ti7 160.8(2) . . . . ?
O27 C153 C154 C155 14.4(13) . . . . ?
O27 C153 C154 C156 -164.3(9) . . . . ?
O30 Ti4 O38 Cd5 147.9(3) . . . . ?
O30 Ti4 O38 Cd5' 143.3(6) . . . . ?
O30 Ti4 O38 Ti11 -8.4(2) . . . . ?
O30 Ti11 O38 Cd5 -142.4(4) . . . . ?
O30 Ti11 O38 Cd5' -149.1(5) . . . . ?
O30 Ti11 O38 Ti4 8.3(2) . . . . ?
O31 Ti4 O38 Cd5 54.0(3) . . . . ?
O31 Ti4 O38 Cd5' 49.4(6) . . . . ?
O31 Ti4 O38 Ti11 -102.3(3) . . . . ?
O32 Ti10 O17 Cd5 25.2(3) . . . . ?
O32 Ti10 O17 Ti2 169.6(3) . . . . ?
O32 C22 C38 C39 26.3(13) . . . . ?
O32 C22 C38 C43 -159.9(9) . . . . ?
O32' Ti10 O17 Cd5' -6.3(7) . . . . ?
O32' C22 C38 C39 -34.7(16) . . . . ?
O32' C22 C38 C43 139.1(13) . . . . ?
O33 C22 C38 C39 -156.0(9) . . . . ?
O33 C22 C38 C43 17.7(14) . . . . ?
O34 Ti3 O31 Cd4 -85.0(3) . . . . ?
O34 Ti3 O31 Ti4 95.2(6) . . . . ?
O34 Ti3 O31 Ti13 -85.0(3) . . . . ?
O34 C65 C66 C67 177.0(11) . . . . ?
O34 C65 C66 C71 -10(2) . . . . ?
O35 C65 C66 C67 -3(2) . . . . ?
O35 C65 C66 C71 170.1(12) . . . . ?
O36 Ti3 O31 Cd4 5.6(3) . . . . ?
O36 Ti3 O31 Ti4 -174.2(5) . . . . ?
O36 Ti3 O31 Ti13 5.6(3) . . . . ?
O38 Cd5' O17 Ti10 92.5(13) . . . . ?
O39 Ti4 O38 Cd5 -128.0(3) . . . . ?
O39 Ti4 O38 Cd5' -132.6(6) . . . . ?
O39 Ti4 O38 Ti11 75.7(3) . . . . ?
O40 Ti4 O38 Cd5 -35.9(3) . . . . ?
O40 Ti4 O38 Cd5' -40.5(6) . . . . ?
O40 Ti4 O38 Ti11 167.8(3) . . . . ?
O40 Ti5 O58 Cd5 -1.8(3) . . . . ?
O40 Ti5 O58 Cd5' -14.8(8) . . . . ?
O40 Ti5 O58 Ti12 -147.3(4) . . . . ?
O41 C72 C73 C74 4.3(16) . . . . ?
O41 C72 C73 C78 179.5(12) . . . . ?
O42 C72 C73 C74 -175.1(10) . . . . ?
O42 C72 C73 C78 0.1(16) . . . . ?
O43 C81 C82 C83 -5.9(17) . . . . ?
O43 C81 C82 C87 168.2(12) . . . . ?
O44 Ti6 O39 Cd3 -36.6(3) . . . . ?
O44 Ti6 O39 Ti4 160.8(5) . . . . ?
O44 C81 C82 C83 176.1(10) . . . . ?
O44 C81 C82 C87 -9.7(17) . . . . ?
O45 Cd5' O17 Ti10 -68.7(7) . . . . ?
O45 C29 C30 C31 8.2(13) . . . . ?
O45 C29 C30 C35 -175.5(8) . . . . ?
O46 Ti12 O49 Ti7 -175.9(7) . . . . ?
O46 Ti12 O58 Cd5 67.5(2) . . . . ?
O46 Ti12 O58 Cd5' 74.7(5) . . . . ?
O46 Ti12 O58 Ti5 -143.6(4) . . . . ?
O46 C29 C30 C31 -172.3(8) . . . . ?
O46 C29 C30 C35 4.0(12) . . . . ?
O47 Ti9 O22 Cd5 -176.6(3) . . . . ?
O47 Ti9 O22 Cd5' 174.1(7) . . . . ?
O47 Ti9 O22 Ti12 -38.3(3) . . . . ?
O47 C131 C132 C133 -6.9(12) . . . . ?
O47 C131 C132 C137 177.0(7) . . . . ?
O48 Ti12 O49 Ti7 -130.4(4) . . . . ?
O48 Ti12 O58 Cd5 -30.9(14) . . . . ?
O48 Ti12 O58 Cd5' -23.7(14) . . . . ?
O48 Ti12 O58 Ti5 117.9(12) . . . . ?
O48 C131 C132 C133 171.4(9) . . . . ?
O48 C131 C132 C137 -4.7(11) . . . . ?
O49 Ti12 O58 Cd5 -120.5(2) . . . . ?
O49 Ti12 O58 Cd5' -113.3(5) . . . . ?
O49 Ti12 O58 Ti5 28.3(4) . . . . ?
O50 Ti12 O49 Ti7 128.5(4) . . . . ?
O50 Ti12 O58 Cd5 154.8(2) . . . . ?
O50 Ti12 O58 Cd5' 162.0(5) . . . . ?
O50 Ti12 O58 Ti5 -56.4(4) . . . . ?
O50 C110 C111 C112 -174.4(8) . . . . ?
O50 C110 C111 C116 1.4(12) . . . . ?
O51 Ti5 O58 Cd5 -177.9(3) . . . . ?
O51 Ti5 O58 Cd5' 169.0(8) . . . . ?
O51 Ti5 O58 Ti12 36.6(4) . . . . ?
O51 C110 C111 C112 7.2(12) . . . . ?
O51 C110 C111 C116 -177.0(8) . . . . ?
O52 Ti7 O49 Ti12 -137.4(4) . . . . ?
O52 C88 C89 C90 -159.1(9) . . . . ?
O52 C88 C89 C94 20.7(12) . . . . ?
O53 C88 C89 C90 19.7(13) . . . . ?
O53 C88 C89 C94 -160.5(9) . . . . ?
O54 Ti5 O40 Cd4 86.6(3) . . . . ?
O54 Ti5 O40 Ti4 -106.6(4) . . . . ?
O54 Ti5 O40 Ti13 86.6(3) . . . . ?
O54 Ti5 O58 Cd5 -152.2(9) . . . . ?
O54 Ti5 O58 Cd5' -165.2(12) . . . . ?
O54 Ti5 O58 Ti12 62.3(12) . . . . ?
O54 C95 C96 C97 -177.3(9) . . . . ?
O54 C95 C96 C102 1.0(14) . . . . ?
O55 Ti6 O39 Cd3 -128.6(3) . . . . ?
O55 Ti6 O39 Ti4 68.8(5) . . . . ?
O55 C95 C96 C97 3.5(14) . . . . ?
O55 C95 C96 C102 -178.1(10) . . . . ?
O56 Ti5 O40 Cd4 3.5(3) . . . . ?
O56 Ti5 O40 Ti4 170.3(4) . . . . ?
O56 Ti5 O40 Ti13 3.5(3) . . . . ?
O56 Ti5 O58 Cd5 -94.5(3) . . . . ?
O56 Ti5 O58 Cd5' -107.6(8) . . . . ?
O56 Ti5 O58 Ti12 119.9(4) . . . . ?
O56 C103 C104 C105 -157.4(8) . . . . ?
O56 C103 C104 C109 16.0(13) . . . . ?
O57 C103 C104 C105 13.7(15) . . . . ?
O57 C103 C104 C109 -172.8(9) . . . . ?
O58 Cd5' O17 Ti10 -61(7) . . . . ?
O58 Ti5 O40 Cd4 -86.9(3) . . . . ?
O58 Ti5 O40 Ti4 79.9(5) . . . . ?
O58 Ti5 O40 Ti13 -86.9(3) . . . . ?
O58 Ti12 O49 Ti7 39.5(5) . . . . ?
O60 Ti5 O40 Cd4 176.1(3) . . . . ?
O60 Ti5 O40 Ti4 -17.1(5) . . . . ?
O60 Ti5 O40 Ti13 176.1(3) . . . . ?
O60 Ti5 O58 Cd5 94.2(3) . . . . ?
O60 Ti5 O58 Cd5' 81.2(8) . . . . ?
O60 Ti5 O58 Ti12 -51.3(4) . . . . ?
O60 Ti6 O39 Cd3 139.5(3) . . . . ?
O60 Ti6 O39 Ti4 -23.2(5) . . . . ?
O60 Ti7 O49 Ti12 -50.8(5) . . . . ?
O61 Ti6 O39 Cd3 56.9(3) . . . . ?
O61 Ti6 O39 Ti4 -105.7(5) . . . . ?
O61 Ti7 O49 Ti12 5.8(12) . . . . ?
O61 Ti8 O23 Cd3 -57.5(3) . . . . ?
O61 Ti8 O23 Ti11 107.3(5) . . . . ?
O62 Ti7 O49 Ti12 55.7(4) . . . . ?
O62 Ti8 O23 Cd3 -140.2(3) . . . . ?
O62 Ti8 O23 Ti11 24.5(5) . . . . ?
O62 Ti8 O61 Ti6 95.6(4) . . . . ?
O62 Ti8 O61 Ti7 -13.7(2) . . . . ?
O62 Ti9 O22 Cd5 -86.4(3) . . . . ?
O62 Ti9 O22 Cd5' -95.7(7) . . . . ?
O62 Ti9 O22 Ti12 51.9(4) . . . . ?
O63 Ti8 O23 Cd3 131.8(11) . . . . ?
O63 Ti8 O23 Ti11 -63.4(14) . . . . ?
O63 Ti8 O61 Ti6 -177.9(4) . . . . ?
O63 Ti8 O61 Ti7 72.7(2) . . . . ?
O63 C117 C118 C119 -171.4(10) . . . . ?
O63 C117 C118 C123 10.5(13) . . . . ?
O64 Ti1 O19 Cd2 -145.8(4) . . . . ?
O64 Ti1 O19 Ti3 7.2(2) . . . . ?
O64 Ti3 O31 Cd4 98.9(3) . . . . ?
O64 Ti3 O31 Ti4 -81.0(6) . . . . ?
O64 Ti3 O31 Ti13 98.9(3) . . . . ?
O64 Ti10 O17 Cd5 -63.8(3) . . . . ?
O64 Ti10 O17 Cd5' -62.3(6) . . . . ?
O64 Ti10 O17 Ti2 80.7(3) . . . . ?
O65 Ti7 O49 Ti12 140.6(4) . . . . ?
O65 C117 C118 C119 11.9(14) . . . . ?
O65 C117 C118 C123 -166.3(8) . . . . ?
C1 C2 C3 C4 -177.7(11) . . . . ?
C1 C2 C7 C6 172.7(13) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C2 C7 C6 -7(2) . . . . ?
C3 C4 C5 C6 -6(3) . . . . ?
C4 C5 C6 C7 1(3) . . . . ?
C5 C6 C7 C2 6(2) . . . . ?
C7 C2 C3 C4 2.4(19) . . . . ?
C8 Ti2' O12 C146 -23.2(15) . . . . ?
C8 C9 C10 C11 179.7(12) . . . . ?
C8 C9 C14 C13 -177.7(12) . . . . ?
C9 C10 C11 C12 3(2) . . . . ?
C10 C9 C14 C13 4.6(19) . . . . ?
C10 C11 C12 C13 -5(2) . . . . ?
C11 C12 C13 C14 6(2) . . . . ?
C12 C13 C14 C9 -6(2) . . . . ?
C14 C9 C10 C11 -3(2) . . . . ?
C15 C16 C17 C18 -176.6(8) . . . . ?
C15 C16 C21 C20 176.6(8) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C22 C38 C39 C40 173.4(10) . . . . ?
C22 C38 C43 C42 -175.1(11) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
C24 C23 C28 C27 -4(2) . . . . ?
C24 C23 C138 O1 8.3(18) . . . . ?
C24 C23 C138 O5 -173.5(12) . . . . ?
C24 C25 C26 C27 -2(3) . . . . ?
C25 C26 C27 C28 3(3) . . . . ?
C26 C27 C28 C23 0(2) . . . . ?
C28 C23 C24 C25 4(2) . . . . ?
C28 C23 C138 O1 -178.7(12) . . . . ?
C28 C23 C138 O5 -0.5(17) . . . . ?
C29 C30 C31 C32 179.7(10) . . . . ?
C29 C30 C35 C36 178.6(8) . . . . ?
C30 C31 C32 C33 2.5(19) . . . . ?
C30 C35 C36 C33 1.4(15) . . . . ?
C31 C30 C35 C36 -5.2(14) . . . . ?
C31 C32 C33 C36 -6(2) . . . . ?
C32 C33 C36 C35 4.3(18) . . . . ?
C34 C59 C60 C58 0(3) . . . . ?
C34 C63 C64 O36 -179.6(8) . . . . ?
C34 C63 C64 O37 23.7(16) . . . . ?
C35 C30 C31 C32 3.3(16) . . . . ?
C38 C39 C40 C41 2.1(19) . . . . ?
C39 C38 C43 C42 -1.0(17) . . . . ?
C39 C40 C41 C42 -2(2) . . . . ?
C040 C157 C158 C156 -3(2) . . . . ?
C40 C41 C42 C43 1(2) . . . . ?
C41 C42 C43 C38 1(2) . . . . ?
C43 C38 C39 C40 -0.7(17) . . . . ?
C44 C45 C46 C47 175.8(12) . . . . ?
C44 C45 C50 C49 -176.2(10) . . . . ?
C45 C46 C47 C48 5(2) . . . . ?
C46 C45 C50 C49 3.3(17) . . . . ?
C46 C47 C48 C49 -6(3) . . . . ?
C47 C48 C49 C50 6(2) . . . . ?
C48 C49 C50 C45 -4(2) . . . . ?
C50 C45 C46 C47 -4(2) . . . . ?
C51 C52 C53 C54 -177.6(15) . . . . ?
C51 C52 C57 C56 175.1(15) . . . . ?
C52 C53 C54 C61 3(3) . . . . ?
C53 C52 C57 C56 -4(3) . . . . ?
C53 C54 C61 C56 -5(3) . . . . ?
C55 C58 C60 C59 -1(3) . . . . ?
C55 C63 C64 O36 1.6(15) . . . . ?
C55 C63 C64 O37 -155.1(13) . . . . ?
C57 C52 C53 C54 1(3) . . . . ?
C57 C56 C61 C54 2(3) . . . . ?
C58 C55 C63 C34 4.5(19) . . . . ?
C58 C55 C63 C64 -176.8(11) . . . . ?
C59 C34 C63 C55 -5.2(18) . . . . ?
C59 C34 C63 C64 175.9(11) . . . . ?
C61 C56 C57 C52 2(3) . . . . ?
C63 C34 C59 C60 3(2) . . . . ?
C63 C55 C58 C60 -2(2) . . . . ?
C65 C66 C71 C70 -173.2(14) . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C68 C67 C66 C65 173.1(14) . . . . ?
C68 C67 C66 C71 0.0 . . . . ?
C67 C66 C71 C70 0.0 . . . . ?
C66 C71 C70 C69 0.0 . . . . ?
C70 C69 C68 C67 0.0 . . . . ?
C72 C73 C74 C75 -179.5(13) . . . . ?
C72 C73 C78 C77 179.0(13) . . . . ?
C73 C74 C75 C76 -5(3) . . . . ?
C74 C73 C78 C77 -6(2) . . . . ?
C74 C75 C76 C77 5(3) . . . . ?
C75 C76 C77 C78 -6(3) . . . . ?
C76 C77 C78 C73 6(2) . . . . ?
C78 C73 C74 C75 5(2) . . . . ?
C81 C82 C83 C84 177.7(13) . . . . ?
C81 C82 C87 C86 -169.3(14) . . . . ?
C82 C83 C84 C85 -11(3) . . . . ?
C83 C82 C87 C86 5(2) . . . . ?
C83 C84 C85 C86 10(3) . . . . ?
C84 C85 C86 C87 0(3) . . . . ?
C85 C86 C87 C82 -7(3) . . . . ?
C87 C82 C83 C84 3(2) . . . . ?
C88 C89 C90 C91 178.0(11) . . . . ?
C88 C89 C94 C93 179.0(10) . . . . ?
C89 C90 C91 C92 3(2) . . . . ?
C90 C89 C94 C93 -1.2(16) . . . . ?
C90 C91 C92 C93 -2(2) . . . . ?
C91 C92 C93 C94 -1(2) . . . . ?
C92 C93 C94 C89 2.7(19) . . . . ?
C94 C89 C90 C91 -1.8(17) . . . . ?
C95 C96 C97 C98 178.9(10) . . . . ?
C95 C96 C102 C101 179.4(12) . . . . ?
C96 C97 C98 C100 1(2) . . . . ?
C97 C96 C102 C101 -2.3(19) . . . . ?
C97 C98 C100 C101 -2(2) . . . . ?
C98 C100 C101 C102 0(2) . . . . ?
C100 C101 C102 C96 2(2) . . . . ?
C102 C96 C97 C98 0.6(18) . . . . ?
C103 C104 C109 C108 -173.5(11) . . . . ?
C108 C107 C106 C105 0.0 . . . . ?
C107 C108 C109 C104 0.0 . . . . ?
C107 C106 C105 C104 0.0 . . . . ?
C106 C105 C104 C103 173.4(11) . . . . ?
C106 C105 C104 C109 0.0 . . . . ?
C105 C104 C109 C108 0.0 . . . . ?
C109 C108 C107 C106 0.0 . . . . ?
C110 C111 C112 C113 177.6(9) . . . . ?
C110 C111 C116 C115 -177.6(9) . . . . ?
C111 C112 C113 C114 -1.0(16) . . . . ?
C112 C111 C116 C115 -1.8(14) . . . . ?
C112 C113 C114 C115 0.3(17) . . . . ?
C113 C114 C115 C116 -0.3(17) . . . . ?
C114 C115 C116 C111 1.1(16) . . . . ?
C116 C111 C112 C113 1.7(14) . . . . ?
C117 C118 C119 C120 -176.0(12) . . . . ?
C117 C118 C123 C122 175.5(9) . . . . ?
C118 C119 C120 C121 -4(3) . . . . ?
C119 C118 C123 C122 -2.6(16) . . . . ?
C119 C120 C121 C122 7(3) . . . . ?
C120 C121 C122 C123 -7(2) . . . . ?
C121 C122 C123 C118 5.1(18) . . . . ?
C123 C118 C119 C120 2.1(19) . . . . ?
C124 C125 C126 C127 -177.7(11) . . . . ?
C124 C125 C130 C129 177.9(12) . . . . ?
C125 C126 C127 C128 -1(2) . . . . ?
C126 C125 C130 C129 -2(2) . . . . ?
C126 C127 C128 C129 -1(3) . . . . ?
C127 C128 C129 C130 1(3) . . . . ?
C128 C129 C130 C125 0(2) . . . . ?
C130 C125 C126 C127 1.8(19) . . . . ?
C131 C132 C133 C134 -175.4(11) . . . . ?
C131 C132 C137 C136 177.5(8) . . . . ?
C132 C133 C134 C135 -2(2) . . . . ?
C133 C132 C137 C136 1.3(14) . . . . ?
C133 C134 C135 C136 2(2) . . . . ?
C134 C135 C136 C137 0(2) . . . . ?
C135 C136 C137 C132 -1.7(16) . . . . ?
C137 C132 C133 C134 0.8(17) . . . . ?
C138 C23 C24 C25 176.8(14) . . . . ?
C138 C23 C28 C27 -176.7(13) . . . . ?
C139 C140 C141 C142 -178.9(11) . . . . ?
C139 C140 C145 C144 178.3(11) . . . . ?
C140 C141 C142 C143 -4(2) . . . . ?
C141 C140 C145 C144 -2.9(19) . . . . ?
C141 C142 C143 C144 6(3) . . . . ?
C142 C143 C144 C145 -7(2) . . . . ?
C143 C144 C145 C140 5(2) . . . . ?
C145 C140 C141 C142 2.3(19) . . . . ?
C146 Ti2' O14 C8 -99.2(8) . . . . ?
C146 C147 C148 C149 -174.8(14) . . . . ?
C146 C147 C152 C151 175.3(13) . . . . ?
C147 C148 C149 C150 -2(3) . . . . ?
C148 C147 C152 C151 -1(2) . . . . ?
C148 C149 C150 C151 4(3) . . . . ?
C149 C150 C151 C152 -3(3) . . . . ?
C150 C151 C152 C147 2(2) . . . . ?
C152 C147 C148 C149 1(2) . . . . ?
C153 C154 C155 C040 178.5(10) . . . . ?
C153 C154 C156 C158 178.4(10) . . . . ?
C154 C156 C158 C157 3.3(18) . . . . ?
C155 C040 C157 C158 0(2) . . . . ?
C155 C154 C156 C158 -0.4(16) . . . . ?
C156 C154 C155 C040 -2.8(16) . . . . ?
C157 C040 C155 C154 3.3(19) . . . . ?
Ti13 Ti4 O38 Cd5' 0.6(6) . . . . ?
Ti13 Ti4 O38 Ti11 -151.13(17) . . . . ?
Ti13 O33 C22 O32' -84.6(10) . . . . ?
Ti13 O33 C22 C38 48.1(11) . . . . ?
Ti13 O37 C64 O36 21.2(11) . . . . ?
Ti13 O37 C64 C63 179.0(8) . . . . ?
Ti13 O41 C72 O42 -4.1(14) . . . . ?
Ti13 O41 C72 C73 176.6(7) . . . . ?
Ti13 O57 C103 O56 5.1(15) . . . . ?
Ti13 O57 C103 C104 -165.5(8) . . . . ?
Ti14 O1 C138 O5 17.6(17) . . . . ?
Ti14 O1 C138 C23 -164.4(8) . . . . ?
Ti14 O2 C15 O10 8.4(16) . . . . ?
Ti14 O2 C15 C16 -170.2(6) . . . . ?
Ti14 O3 C146 Ti2' -39.6(11) . . . . ?
Ti14 O3 C146 O12 -17.1(15) . . . . ?
Ti14 O3 C146 C147 162.2(8) . . . . ?
Ti14 O4 C1 O13 12.4(19) . . . . ?
Ti14 O4 C1 C2 -167.5(7) . . . . ?

_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_zdc-13-46-f
_database_code_depnum_ccdc_archive 'CCDC 2118622'
loop_
_audit_author_name
_audit_author_address
'Weimin Xuan'
;Donghua University
China
;
_audit_update_record             
;
2022-01-11 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H70 Mn4 O28 Ti2'
_chemical_formula_sum            'C80 H70 Mn4 O28 Ti2'
_chemical_formula_weight         1794.92
_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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3119(4)
_cell_length_b                   15.1945(4)
_cell_length_c                   21.7763(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.8930(10)
_cell_angle_gamma                90
_cell_volume                     3971.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9617
_cell_measurement_temperature    149.98
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23524
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4811
_reflns_number_total             7233
_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       Apex3
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.040
_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)+(0.0312P)²+3.3249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00S(H00S)
2.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01D), C01B(H01E), C01C(H01F), C01D(H01G), C01E(H01H),
 C01F(H01I), C01G(H01J), C01H(H01K), C01I(H01L), C01J(H01M), C01K(H01N),
 C01L(H01O)
2.c Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C), C00Z(H00D,H00E,H00F), C012(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_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
Mn01 Mn 0.49088(5) 0.61385(4) 0.50276(3) 0.02835(16) Uani 1 1 d . . . . .
Mn02 Mn 0.57047(5) 0.51978(4) 0.36344(3) 0.03412(17) Uani 1 1 d . . . . .
Ti03 Ti 0.45552(6) 0.72156(5) 0.36302(3) 0.03069(19) Uani 1 1 d . . . . .
O004 O 0.6102(2) 0.50817(16) 0.51155(12) 0.0301(6) Uani 1 1 d . . . . .
O005 O 0.4931(2) 0.62630(16) 0.40310(11) 0.0298(6) Uani 1 1 d . . . . .
O006 O 0.3105(2) 0.74003(17) 0.38777(12) 0.0339(6) Uani 1 1 d . . . . .
O007 O 0.3385(2) 0.68751(17) 0.48595(12) 0.0363(7) Uani 1 1 d . . . . .
O008 O 0.4838(2) 0.60502(16) 0.59970(11) 0.0335(6) Uani 1 1 d . . . . .
O009 O 0.7170(2) 0.51909(18) 0.44168(13) 0.0397(7) Uani 1 1 d . . . . .
O00A O 0.6002(2) 0.72389(17) 0.51667(12) 0.0380(7) Uani 1 1 d . . . . .
O00B O 0.4062(2) 0.84423(18) 0.30768(13) 0.0415(7) Uani 1 1 d . . . . .
O00C O 0.6619(2) 0.60222(17) 0.31604(13) 0.0428(8) Uani 1 1 d . . . . .
O00D O 0.5278(2) 0.80396(17) 0.43070(12) 0.0364(7) Uani 1 1 d . . . . .
O00E O 0.5843(2) 0.73392(18) 0.32191(13) 0.0397(7) Uani 1 1 d . . . . .
O00F O 0.4042(3) 0.61577(17) 0.67958(13) 0.0433(7) Uani 1 1 d . . . . .
O00G O 0.3726(2) 0.66628(18) 0.28433(13) 0.0427(7) Uani 1 1 d . . . . .
O00H O 0.4220(3) 0.52484(19) 0.28585(13) 0.0469(8) Uani 1 1 d . . . . .
C00I C 0.6537(3) 0.6820(3) 0.30413(17) 0.0329(9) Uani 1 1 d . . . . .
C00J C 0.2774(3) 0.7202(3) 0.43804(19) 0.0333(9) Uani 1 1 d . . . . .
C00K C 0.1583(3) 0.7381(2) 0.43756(19) 0.0346(10) Uani 1 1 d . . . . .
C00L C 0.7067(3) 0.5132(2) 0.4973(2) 0.0332(9) Uani 1 1 d . . . . .
C00M C 0.7278(3) 0.7225(3) 0.26663(18) 0.0344(10) Uani 1 1 d . . . . .
C00N C 0.4462(4) 0.6524(3) 0.63887(19) 0.0365(10) Uani 1 1 d . . . . .
C00O C 0.5924(3) 0.7933(3) 0.48545(19) 0.0336(9) Uani 1 1 d . . . . .
C00P C 0.3634(4) 0.5878(3) 0.26217(19) 0.0391(10) Uani 1 1 d . . . . .
C00Q C 0.8057(3) 0.5097(3) 0.5500(2) 0.0383(10) Uani 1 1 d . . . . .
C00R C 0.6607(4) 0.8706(3) 0.5115(2) 0.0411(11) Uani 1 1 d . . . . .
C00S C 0.3452(4) 0.9173(3) 0.3243(2) 0.0497(12) Uani 1 1 d . . . . .
H00S H 0.330870 0.905074 0.366970 0.060 Uiso 1 1 calc R U . . .
C00T C 0.4529(4) 0.7509(3) 0.63542(19) 0.0460(12) Uani 1 1 d . . . . .
H00A H 0.523514 0.767700 0.624979 0.069 Uiso 1 1 calc R U . . .
H00B H 0.448987 0.776310 0.676221 0.069 Uiso 1 1 calc R U . . .
H00C H 0.390693 0.772870 0.602815 0.069 Uiso 1 1 calc R U . . .
C00U C 0.0868(4) 0.7716(3) 0.3843(2) 0.0467(11) Uani 1 1 d . . . . .
H00U H 0.114145 0.782861 0.347610 0.056 Uiso 1 1 calc R U . . .
C00V C 0.2751(4) 0.5765(3) 0.2037(2) 0.0481(12) Uani 1 1 d . . . . .
C00W C 0.7971(4) 0.4769(3) 0.6079(2) 0.0485(12) Uani 1 1 d . . . . .
H00W H 0.726490 0.459274 0.614437 0.058 Uiso 1 1 calc R U . . .
C00X C 0.1168(4) 0.7204(3) 0.4897(2) 0.0542(13) Uani 1 1 d . . . . .
H00X H 0.164248 0.696613 0.526444 0.065 Uiso 1 1 calc R U . . .
C00Y C 0.7516(4) 0.8592(3) 0.5604(2) 0.0534(13) Uani 1 1 d . . . . .
H00Y H 0.768289 0.802672 0.578598 0.064 Uiso 1 1 calc R U . . .
C00Z C 0.4110(4) 1.0023(3) 0.3288(2) 0.0569(13) Uani 1 1 d . . . . .
H00D H 0.418779 1.019699 0.286659 0.085 Uiso 1 1 calc R U . . .
H00E H 0.484987 0.993391 0.356104 0.085 Uiso 1 1 calc R U . . .
H00F H 0.371737 1.048591 0.346468 0.085 Uiso 1 1 calc R U . . .
C010 C 0.9082(4) 0.5362(3) 0.5409(3) 0.0617(14) Uani 1 1 d . . . . .
H010 H 0.915385 0.557501 0.501002 0.074 Uiso 1 1 calc R U . . .
C011 C 0.8194(4) 0.6772(3) 0.2570(2) 0.0569(14) Uani 1 1 d . . . . .
H011 H 0.835427 0.620172 0.274616 0.068 Uiso 1 1 calc R U . . .
C012 C 0.2321(4) 0.9245(4) 0.2781(2) 0.0625(14) Uani 1 1 d . . . . .
H01A H 0.192961 0.868001 0.276125 0.094 Uiso 1 1 calc R U . . .
H01B H 0.243278 0.939513 0.236191 0.094 Uiso 1 1 calc R U . . .
H01C H 0.187555 0.970409 0.292351 0.094 Uiso 1 1 calc R U . . .
C013 C 0.6344(5) 0.9537(3) 0.4881(2) 0.0661(15) Uani 1 1 d . . . . .
H013 H 0.570384 0.962290 0.455046 0.079 Uiso 1 1 calc R U . . .
C014 C 0.7044(4) 0.8039(3) 0.2402(2) 0.0504(12) Uani 1 1 d . . . . .
H014 H 0.641153 0.835241 0.246797 0.060 Uiso 1 1 calc R U . . .
C015 C -0.0237(4) 0.7888(3) 0.3838(3) 0.0581(13) Uani 1 1 d . . . . .
H015 H -0.071412 0.813337 0.347467 0.070 Uiso 1 1 calc R U . . .
C016 C 0.8194(4) 0.9310(4) 0.5832(3) 0.0669(15) Uani 1 1 d . . . . .
H016 H 0.883057 0.923097 0.616590 0.080 Uiso 1 1 calc R U . . .
C017 C 0.7946(5) 1.0116(4) 0.5581(3) 0.0744(17) Uani 1 1 d . . . . .
H017 H 0.843102 1.059567 0.572437 0.089 Uiso 1 1 calc R U . . .
C018 C -0.0640(4) 0.7699(3) 0.4365(3) 0.0661(15) Uani 1 1 d . . . . .
H018 H -0.140302 0.779779 0.436215 0.079 Uiso 1 1 calc R U . . .
C019 C 0.8913(5) 0.4695(3) 0.6567(3) 0.0666(15) Uani 1 1 d . . . . .
H019 H 0.885750 0.444975 0.696009 0.080 Uiso 1 1 calc R U . . .
C01A C 0.0058(5) 0.7371(4) 0.4891(3) 0.0705(17) Uani 1 1 d . . . . .
H01D H -0.021929 0.725487 0.525697 0.085 Uiso 1 1 calc R U . . .
C01B C 0.9920(5) 0.4979(4) 0.6476(3) 0.0778(18) Uani 1 1 d . . . . .
H01E H 1.056053 0.494353 0.681198 0.093 Uiso 1 1 calc R U . . .
C01C C 0.7000(6) 1.0250(4) 0.5119(3) 0.0783(18) Uani 1 1 d . . . . .
H01F H 0.679928 1.082650 0.496619 0.094 Uiso 1 1 calc R U . . .
C01D C 1.0012(5) 0.5312(4) 0.5911(3) 0.0797(18) Uani 1 1 d . . . . .
H01G H 1.071537 0.551223 0.585686 0.096 Uiso 1 1 calc R U . . .
C01E C 0.8885(5) 0.7145(4) 0.2217(3) 0.0709(17) Uani 1 1 d . . . . .
H01H H 0.952295 0.683686 0.215471 0.085 Uiso 1 1 calc R U . . .
C01F C 0.2700(5) 0.5008(4) 0.1696(2) 0.0719(17) Uani 1 1 d . . . . .
H01I H 0.321488 0.454460 0.183476 0.086 Uiso 1 1 calc R U . . .
C01G C 0.2010(4) 0.6448(4) 0.1842(2) 0.0715(16) Uani 1 1 d . . . . .
H01J H 0.206447 0.697241 0.208394 0.086 Uiso 1 1 calc R U . . .
C01H C 0.8634(5) 0.7965(4) 0.1959(3) 0.082(2) Uani 1 1 d . . . . .
H01K H 0.910696 0.822527 0.171941 0.099 Uiso 1 1 calc R U . . .
C01I C 0.7714(5) 0.8413(4) 0.2042(3) 0.0750(17) Uani 1 1 d . . . . .
H01L H 0.753832 0.897427 0.185448 0.090 Uiso 1 1 calc R U . . .
C01J C 0.1869(6) 0.4920(5) 0.1131(3) 0.090(2) Uani 1 1 d . . . . .
H01M H 0.181639 0.439820 0.088558 0.108 Uiso 1 1 calc R U . . .
C01K C 0.1184(5) 0.6369(6) 0.1290(3) 0.102(2) Uani 1 1 d . . . . .
H01N H 0.066533 0.683147 0.115544 0.122 Uiso 1 1 calc R U . . .
C01L C 0.1139(6) 0.5610(7) 0.0947(3) 0.112(3) Uani 1 1 d . . . . .
H01O H 0.058472 0.555511 0.056832 0.134 Uiso 1 1 calc R U . . .


_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
Mn01 O004 2.156(2) . ?
Mn01 O004 2.216(3) 3_666 ?
Mn01 O005 2.185(2) . ?
Mn01 O007 2.145(3) . ?
Mn01 O008 2.136(2) . ?
Mn01 O00A 2.125(3) . ?
Mn02 O005 2.154(2) . ?
Mn02 O008 2.220(3) 3_666 ?
Mn02 O009 2.187(3) . ?
Mn02 O00C 2.103(3) . ?
Mn02 O00F 2.312(3) 3_666 ?
Mn02 O00H 2.197(3) . ?
Mn02 C00N 2.624(4) 3_666 ?
Ti03 O005 1.700(2) . ?
Ti03 O006 1.997(3) . ?
Ti03 O00B 2.229(3) . ?
Ti03 O00D 1.986(3) . ?
Ti03 O00E 1.996(3) . ?
Ti03 O00G 1.976(3) . ?
O004 C00L 1.295(4) . ?
O006 C00J 1.286(4) . ?
O007 C00J 1.246(5) . ?
O008 C00N 1.279(4) . ?
O009 C00L 1.248(4) . ?
O00A C00O 1.247(4) . ?
O00B C00S 1.433(5) . ?
O00C C00I 1.239(5) . ?
O00D C00O 1.287(5) . ?
O00E C00I 1.285(5) . ?
O00F C00N 1.252(4) . ?
O00G C00P 1.281(5) . ?
O00H C00P 1.239(5) . ?
C00I C00M 1.486(5) . ?
C00J C00K 1.489(5) . ?
C00K C00U 1.386(6) . ?
C00K C00X 1.373(6) . ?
C00L C00Q 1.479(6) . ?
C00M C011 1.376(6) . ?
C00M C014 1.368(6) . ?
C00N C00T 1.501(6) . ?
C00O C00R 1.482(6) . ?
C00P C00V 1.488(6) . ?
C00Q C00W 1.382(6) . ?
C00Q C010 1.379(6) . ?
C00R C00Y 1.371(6) . ?
C00R C013 1.374(6) . ?
C00S H00S 1.0000 . ?
C00S C00Z 1.515(6) . ?
C00S C012 1.529(7) . ?
C00T H00A 0.9800 . ?
C00T H00B 0.9800 . ?
C00T H00C 0.9800 . ?
C00U H00U 0.9500 . ?
C00U C015 1.383(6) . ?
C00V C01F 1.364(7) . ?
C00V C01G 1.384(7) . ?
C00W H00W 0.9500 . ?
C00W C019 1.392(7) . ?
C00X H00X 0.9500 . ?
C00X C01A 1.387(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C016 1.396(7) . ?
C00Z H00D 0.9800 . ?
C00Z H00E 0.9800 . ?
C00Z H00F 0.9800 . ?
C010 H010 0.9500 . ?
C010 C01D 1.398(7) . ?
C011 H011 0.9500 . ?
C011 C01E 1.389(6) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H013 0.9500 . ?
C013 C01C 1.381(7) . ?
C014 H014 0.9500 . ?
C014 C01I 1.381(6) . ?
C015 H015 0.9500 . ?
C015 C018 1.378(7) . ?
C016 H016 0.9500 . ?
C016 C017 1.348(8) . ?
C017 H017 0.9500 . ?
C017 C01C 1.373(8) . ?
C018 H018 0.9500 . ?
C018 C01A 1.364(7) . ?
C019 H019 0.9500 . ?
C019 C01B 1.367(8) . ?
C01A H01D 0.9500 . ?
C01B H01E 0.9500 . ?
C01B C01D 1.358(8) . ?
C01C H01F 0.9500 . ?
C01D H01G 0.9500 . ?
C01E H01H 0.9500 . ?
C01E C01H 1.374(8) . ?
C01F H01I 0.9500 . ?
C01F C01J 1.420(8) . ?
C01G H01J 0.9500 . ?
C01G C01K 1.395(8) . ?
C01H H01K 0.9500 . ?
C01H C01I 1.367(8) . ?
C01I H01L 0.9500 . ?
C01J H01M 0.9500 . ?
C01J C01L 1.381(10) . ?
C01K H01N 0.9500 . ?
C01K C01L 1.369(10) . ?
C01L H01O 0.9500 . ?

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
O004 Mn01 O004 74.90(10) . 3_666 ?
O004 Mn01 O005 89.62(9) . . ?
O005 Mn01 O004 93.66(9) . 3_666 ?
O007 Mn01 O004 163.06(10) . . ?
O007 Mn01 O004 88.29(10) . 3_666 ?
O007 Mn01 O005 89.41(10) . . ?
O008 Mn01 O004 92.45(10) . . ?
O008 Mn01 O004 86.61(9) . 3_666 ?
O008 Mn01 O005 177.91(10) . . ?
O008 Mn01 O007 88.53(10) . . ?
O00A Mn01 O004 100.13(10) . . ?
O00A Mn01 O004 175.01(10) . 3_666 ?
O00A Mn01 O005 85.73(10) . . ?
O00A Mn01 O007 96.66(11) . . ?
O00A Mn01 O008 94.17(10) . . ?
O005 Mn02 O008 107.53(9) . 3_666 ?
O005 Mn02 O009 93.03(10) . . ?
O005 Mn02 O00F 160.62(10) . 3_666 ?
O005 Mn02 O00H 85.15(10) . . ?
O005 Mn02 C00N 135.81(11) . 3_666 ?
O008 Mn02 O00F 57.61(9) 3_666 3_666 ?
O008 Mn02 C00N 29.13(10) 3_666 3_666 ?
O009 Mn02 O008 88.66(10) . 3_666 ?
O009 Mn02 O00F 98.56(11) . 3_666 ?
O009 Mn02 O00H 178.10(11) . . ?
O009 Mn02 C00N 93.30(12) . 3_666 ?
O00C Mn02 O005 94.73(10) . . ?
O00C Mn02 O008 157.51(10) . 3_666 ?
O00C Mn02 O009 86.93(11) . . ?
O00C Mn02 O00F 101.32(10) . 3_666 ?
O00C Mn02 O00H 92.67(11) . . ?
O00C Mn02 C00N 129.26(12) . 3_666 ?
O00F Mn02 C00N 28.51(10) 3_666 3_666 ?
O00H Mn02 O008 92.40(11) . 3_666 ?
O00H Mn02 O00F 83.34(11) . 3_666 ?
O00H Mn02 C00N 88.39(12) . 3_666 ?
O005 Ti03 O006 97.95(11) . . ?
O005 Ti03 O00B 178.21(11) . . ?
O005 Ti03 O00D 97.48(12) . . ?
O005 Ti03 O00E 99.09(11) . . ?
O005 Ti03 O00G 96.43(12) . . ?
O006 Ti03 O00B 82.90(10) . . ?
O00D Ti03 O006 89.47(11) . . ?
O00D Ti03 O00B 84.08(11) . . ?
O00D Ti03 O00E 90.25(11) . . ?
O00E Ti03 O006 162.84(11) . . ?
O00E Ti03 O00B 80.00(10) . . ?
O00G Ti03 O006 88.50(12) . . ?
O00G Ti03 O00B 82.01(11) . . ?
O00G Ti03 O00D 166.09(12) . . ?
O00G Ti03 O00E 87.66(12) . . ?
Mn01 O004 Mn01 105.10(10) . 3_666 ?
C00L O004 Mn01 125.3(2) . . ?
C00L O004 Mn01 122.2(2) . 3_666 ?
Mn02 O005 Mn01 115.97(11) . . ?
Ti03 O005 Mn01 121.43(12) . . ?
Ti03 O005 Mn02 121.86(12) . . ?
C00J O006 Ti03 132.0(3) . . ?
C00J O007 Mn01 133.9(2) . . ?
Mn01 O008 Mn02 119.54(11) . 3_666 ?
C00N O008 Mn01 136.4(3) . . ?
C00N O008 Mn02 93.2(2) . 3_666 ?
C00L O009 Mn02 120.7(2) . . ?
C00O O00A Mn01 128.2(3) . . ?
C00S O00B Ti03 127.3(2) . . ?
C00I O00C Mn02 131.2(3) . . ?
C00O O00D Ti03 133.6(3) . . ?
C00I O00E Ti03 136.5(3) . . ?
C00N O00F Mn02 89.7(2) . 3_666 ?
C00P O00G Ti03 135.0(3) . . ?
C00P O00H Mn02 130.8(3) . . ?
O00C C00I O00E 124.5(4) . . ?
O00C C00I C00M 119.2(4) . . ?
O00E C00I C00M 116.3(4) . . ?
O006 C00J C00K 116.7(4) . . ?
O007 C00J O006 124.0(4) . . ?
O007 C00J C00K 119.2(3) . . ?
C00U C00K C00J 120.9(4) . . ?
C00X C00K C00J 120.4(4) . . ?
C00X C00K C00U 118.7(4) . . ?
O004 C00L C00Q 116.9(3) . . ?
O009 C00L O004 122.3(4) . . ?
O009 C00L C00Q 120.8(3) . . ?
C011 C00M C00I 120.1(4) . . ?
C014 C00M C00I 120.5(4) . . ?
C014 C00M C011 119.4(4) . . ?
O008 C00N Mn02 57.63(19) . 3_666 ?
O008 C00N C00T 119.7(4) . . ?
O00F C00N Mn02 61.8(2) . 3_666 ?
O00F C00N O008 119.4(4) . . ?
O00F C00N C00T 121.0(4) . . ?
C00T C00N Mn02 176.1(3) . 3_666 ?
O00A C00O O00D 124.6(4) . . ?
O00A C00O C00R 119.6(4) . . ?
O00D C00O C00R 115.8(4) . . ?
O00G C00P C00V 114.6(4) . . ?
O00H C00P O00G 124.6(4) . . ?
O00H C00P C00V 120.8(4) . . ?
C00W C00Q C00L 120.2(4) . . ?
C010 C00Q C00L 120.0(4) . . ?
C010 C00Q C00W 119.7(4) . . ?
C00Y C00R C00O 119.5(4) . . ?
C00Y C00R C013 119.2(4) . . ?
C013 C00R C00O 121.3(4) . . ?
O00B C00S H00S 107.6 . . ?
O00B C00S C00Z 111.9(4) . . ?
O00B C00S C012 109.9(4) . . ?
C00Z C00S H00S 107.6 . . ?
C00Z C00S C012 112.2(4) . . ?
C012 C00S H00S 107.6 . . ?
C00N C00T H00A 109.5 . . ?
C00N C00T H00B 109.5 . . ?
C00N C00T H00C 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
C00K C00U H00U 119.5 . . ?
C015 C00U C00K 121.1(4) . . ?
C015 C00U H00U 119.5 . . ?
C01F C00V C00P 119.9(5) . . ?
C01F C00V C01G 121.2(5) . . ?
C01G C00V C00P 118.8(5) . . ?
C00Q C00W H00W 119.8 . . ?
C00Q C00W C019 120.3(5) . . ?
C019 C00W H00W 119.8 . . ?
C00K C00X H00X 119.9 . . ?
C00K C00X C01A 120.3(5) . . ?
C01A C00X H00X 119.9 . . ?
C00R C00Y H00Y 120.1 . . ?
C00R C00Y C016 119.8(5) . . ?
C016 C00Y H00Y 120.1 . . ?
C00S C00Z H00D 109.5 . . ?
C00S C00Z H00E 109.5 . . ?
C00S C00Z H00F 109.5 . . ?
H00D C00Z H00E 109.5 . . ?
H00D C00Z H00F 109.5 . . ?
H00E C00Z H00F 109.5 . . ?
C00Q C010 H010 120.4 . . ?
C00Q C010 C01D 119.2(5) . . ?
C01D C010 H010 120.4 . . ?
C00M C011 H011 119.9 . . ?
C00M C011 C01E 120.3(5) . . ?
C01E C011 H011 119.9 . . ?
C00S C012 H01A 109.5 . . ?
C00S C012 H01B 109.5 . . ?
C00S C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00R C013 H013 119.6 . . ?
C00R C013 C01C 120.7(5) . . ?
C01C C013 H013 119.6 . . ?
C00M C014 H014 119.5 . . ?
C00M C014 C01I 120.9(5) . . ?
C01I C014 H014 119.5 . . ?
C00U C015 H015 120.3 . . ?
C018 C015 C00U 119.3(5) . . ?
C018 C015 H015 120.3 . . ?
C00Y C016 H016 120.0 . . ?
C017 C016 C00Y 120.1(6) . . ?
C017 C016 H016 120.0 . . ?
C016 C017 H017 119.6 . . ?
C016 C017 C01C 120.7(5) . . ?
C01C C017 H017 119.6 . . ?
C015 C018 H018 120.0 . . ?
C01A C018 C015 120.0(5) . . ?
C01A C018 H018 120.0 . . ?
C00W C019 H019 120.3 . . ?
C01B C019 C00W 119.5(5) . . ?
C01B C019 H019 120.3 . . ?
C00X C01A H01D 119.7 . . ?
C018 C01A C00X 120.6(5) . . ?
C018 C01A H01D 119.7 . . ?
C019 C01B H01E 119.7 . . ?
C01D C01B C019 120.7(5) . . ?
C01D C01B H01E 119.7 . . ?
C013 C01C H01F 120.4 . . ?
C017 C01C C013 119.2(5) . . ?
C017 C01C H01F 120.4 . . ?
C010 C01D H01G 119.7 . . ?
C01B C01D C010 120.6(5) . . ?
C01B C01D H01G 119.7 . . ?
C011 C01E H01H 120.4 . . ?
C01H C01E C011 119.2(5) . . ?
C01H C01E H01H 120.4 . . ?
C00V C01F H01I 120.4 . . ?
C00V C01F C01J 119.2(6) . . ?
C01J C01F H01I 120.4 . . ?
C00V C01G H01J 119.8 . . ?
C00V C01G C01K 120.3(6) . . ?
C01K C01G H01J 119.8 . . ?
C01E C01H H01K 119.5 . . ?
C01I C01H C01E 120.9(5) . . ?
C01I C01H H01K 119.5 . . ?
C014 C01I H01L 120.4 . . ?
C01H C01I C014 119.2(5) . . ?
C01H C01I H01L 120.4 . . ?
C01F C01J H01M 120.8 . . ?
C01L C01J C01F 118.4(7) . . ?
C01L C01J H01M 120.8 . . ?
C01G C01K H01N 120.8 . . ?
C01L C01K C01G 118.3(7) . . ?
C01L C01K H01N 120.8 . . ?
C01J C01L H01O 118.7 . . ?
C01K C01L C01J 122.5(7) . . ?
C01K C01L H01O 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn01 O004 C00L O009 -70.3(4) . . . . ?
Mn01 O004 C00L O009 75.0(4) 3_666 . . . ?
Mn01 O004 C00L C00Q -103.7(3) 3_666 . . . ?
Mn01 O004 C00L C00Q 111.1(3) . . . . ?
Mn01 O007 C00J O006 -22.5(6) . . . . ?
Mn01 O007 C00J C00K 157.3(3) . . . . ?
Mn01 O008 C00N Mn02 140.9(4) . . . 3_666 ?
Mn01 O008 C00N O00F 144.1(3) . . . . ?
Mn01 O008 C00N C00T -35.8(6) . . . . ?
Mn01 O00A C00O O00D -14.9(5) . . . . ?
Mn01 O00A C00O C00R 165.0(3) . . . . ?
Mn02 O008 C00N O00F 3.2(4) 3_666 . . . ?
Mn02 O008 C00N C00T -176.7(4) 3_666 . . . ?
Mn02 O009 C00L O004 -0.7(5) . . . . ?
Mn02 O009 C00L C00Q 177.9(3) . . . . ?
Mn02 O00C C00I O00E 2.6(6) . . . . ?
Mn02 O00C C00I C00M -177.2(3) . . . . ?
Mn02 O00F C00N O008 -3.1(4) 3_666 . . . ?
Mn02 O00F C00N C00T 176.8(4) 3_666 . . . ?
Mn02 O00H C00P O00G -8.1(6) . . . . ?
Mn02 O00H C00P C00V 171.6(3) . . . . ?
Ti03 O006 C00J O007 4.8(6) . . . . ?
Ti03 O006 C00J C00K -175.1(2) . . . . ?
Ti03 O00B C00S C00Z 120.5(3) . . . . ?
Ti03 O00B C00S C012 -114.2(3) . . . . ?
Ti03 O00D C00O O00A -21.8(6) . . . . ?
Ti03 O00D C00O C00R 158.2(3) . . . . ?
Ti03 O00E C00I O00C -8.1(7) . . . . ?
Ti03 O00E C00I C00M 171.7(3) . . . . ?
Ti03 O00G C00P O00H -9.7(6) . . . . ?
Ti03 O00G C00P C00V 170.6(3) . . . . ?
O004 C00L C00Q C00W 18.5(6) . . . . ?
O004 C00L C00Q C010 -163.9(4) . . . . ?
O006 Ti03 O005 Mn01 -50.45(16) . . . . ?
O006 Ti03 O005 Mn02 139.84(15) . . . . ?
O006 C00J C00K C00U 2.2(6) . . . . ?
O006 C00J C00K C00X -178.8(4) . . . . ?
O007 C00J C00K C00U -177.7(4) . . . . ?
O007 C00J C00K C00X 1.3(6) . . . . ?
O009 C00L C00Q C00W -160.1(4) . . . . ?
O009 C00L C00Q C010 17.4(6) . . . . ?
O00A C00O C00R C00Y 17.4(6) . . . . ?
O00A C00O C00R C013 -162.1(4) . . . . ?
O00C C00I C00M C011 -13.9(6) . . . . ?
O00C C00I C00M C014 164.6(4) . . . . ?
O00D Ti03 O005 Mn01 40.07(16) . . . . ?
O00D Ti03 O005 Mn02 -129.64(15) . . . . ?
O00D C00O C00R C00Y -162.7(4) . . . . ?
O00D C00O C00R C013 17.8(6) . . . . ?
O00E Ti03 O005 Mn01 131.52(15) . . . . ?
O00E Ti03 O005 Mn02 -38.19(17) . . . . ?
O00E C00I C00M C011 166.3(4) . . . . ?
O00E C00I C00M C014 -15.2(6) . . . . ?
O00G Ti03 O005 Mn01 -139.82(15) . . . . ?
O00G Ti03 O005 Mn02 50.47(17) . . . . ?
O00G C00P C00V C01F 168.4(4) . . . . ?
O00G C00P C00V C01G -9.8(6) . . . . ?
O00H C00P C00V C01F -11.3(6) . . . . ?
O00H C00P C00V C01G 170.5(4) . . . . ?
C00I C00M C011 C01E 179.6(4) . . . . ?
C00I C00M C014 C01I -178.6(5) . . . . ?
C00J C00K C00U C015 -179.6(4) . . . . ?
C00J C00K C00X C01A -180.0(4) . . . . ?
C00K C00U C015 C018 -1.9(7) . . . . ?
C00K C00X C01A C018 1.0(8) . . . . ?
C00L C00Q C00W C019 176.8(4) . . . . ?
C00L C00Q C010 C01D -179.1(4) . . . . ?
C00M C011 C01E C01H -0.8(8) . . . . ?
C00M C014 C01I C01H -1.1(8) . . . . ?
C00O C00R C00Y C016 177.0(4) . . . . ?
C00O C00R C013 C01C -178.7(5) . . . . ?
C00P C00V C01F C01J -178.4(4) . . . . ?
C00P C00V C01G C01K 178.9(5) . . . . ?
C00Q C00W C019 C01B 2.3(7) . . . . ?
C00Q C010 C01D C01B 2.3(9) . . . . ?
C00R C00Y C016 C017 1.1(8) . . . . ?
C00R C013 C01C C017 2.3(9) . . . . ?
C00U C00K C00X C01A -1.0(7) . . . . ?
C00U C015 C018 C01A 1.9(8) . . . . ?
C00V C01F C01J C01L 0.1(8) . . . . ?
C00V C01G C01K C01L -0.9(9) . . . . ?
C00W C00Q C010 C01D -1.5(7) . . . . ?
C00W C019 C01B C01D -1.6(9) . . . . ?
C00X C00K C00U C015 1.4(6) . . . . ?
C00Y C00R C013 C01C 1.8(8) . . . . ?
C00Y C016 C017 C01C 3.1(9) . . . . ?
C010 C00Q C00W C019 -0.7(7) . . . . ?
C011 C00M C014 C01I -0.1(7) . . . . ?
C011 C01E C01H C01I -0.4(9) . . . . ?
C013 C00R C00Y C016 -3.5(7) . . . . ?
C014 C00M C011 C01E 1.0(7) . . . . ?
C015 C018 C01A C00X -1.5(8) . . . . ?
C016 C017 C01C C013 -4.8(9) . . . . ?
C019 C01B C01D C010 -0.7(10) . . . . ?
C01E C01H C01I C014 1.4(9) . . . . ?
C01F C00V C01G C01K 0.6(8) . . . . ?
C01F C01J C01L C01K -0.4(10) . . . . ?
C01G C00V C01F C01J -0.2(7) . . . . ?
C01G C01K C01L C01J 0.8(10) . . . . ?

_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_zdc-co-80
_database_code_depnum_ccdc_archive 'CCDC 2118623'
loop_
_audit_author_name
_audit_author_address
'Weimin Xuan'
;Donghua University
China
;
_audit_update_record             
;
2022-01-11 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_audit_creation_date             2022-01-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C130 H98 Co5 N2 O49 Ti8), 0.5(C137 H101 Co5 N2 O50 Ti8), 2.5(C2 H3 N)'
_chemical_formula_sum            'C138.50 H107 Co5 N4.50 O49.50 Ti8'
_chemical_formula_weight         3304.13
_chemical_absolute_configuration ?
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   28.5375(10)
_cell_length_b                   18.5257(5)
_cell_length_c                   53.3966(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.0990(10)
_cell_angle_gamma                90
_cell_volume                     28069.8(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4690
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1969 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.6294.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             13412
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            183022
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         1.313
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                52280
_reflns_number_total             56477
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       Apex3
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.513(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3678
_refine_ls_number_reflns         56477
_refine_ls_number_restraints     6851
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      0.992
_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)+(0.0723P)²+39.4306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1216
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.487(9)
 0.513(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C218 \\sim C219 \\sim C220 \\sim C221 \\sim C222 \\sim C223: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C262 \\sim C263 \\sim C264 \\sim C265 \\sim C266 \\sim C267: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
O71 \\sim O73 \\sim C195: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq,
Uanis(C117) \\sim Ueq, Uanis(C118) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C199) \\sim Ueq, Uanis(C200) \\sim Ueq, Uanis(C300) \\sim Ueq,
Uanis(C305) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C306) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(O73)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O73) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C196) \\sim Ueq, Uanis(C197) \\sim Ueq, Uanis(C198) \\sim Ueq,
Uanis(C199) \\sim Ueq, Uanis(C200) \\sim Ueq, Uanis(C201) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Riding coordinates:
 C120(H12A,H12B,H12C), C121(H12D,H12E,H12F), C269(H26A,H26B,H26C), C271(H27A,
 H27B,H27C), C302(H30A,H30B,H30C), C308(H30D,H30E,H30F), C300(H30G,H30H,H30I),
 C306(H30J,H30K,H30L), C304(H30M,H30N,H30O)
5.b Rotating group:
 O49(H49A,H49B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C04F(H04F), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63),
 C066(H066), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C74(H74),
 C75(H75), C76(H76), C77(H77), C78(H78), C81(H81), C82(H82), C83(H83), C84(H84),
  C85(H85), C88(H88), C89(H89), C90(H90), C91(H91), C94(H94), C95(H95),
 C96(H96), C97(H97), C98(H98), C101(H101), C102(H102), C103(H103), C104(H104),
 C107(H107), C108(H108), C109(H109), C110(H110), C111(H111), C114(H114),
 C115(H115), C116(H116), C117(H117), C118(H118), C252(H252), C263(H263),
 C264(H264), C265(H265), C266(H266), C267(H267), C125(H125), C126(H126),
 C127(H127), C128(H128), C129(H129), C132(H132), C133(H133), C134(H134),
 C135(H135), C136(H136), C141(H141), C142(H142), C143(H143), C144(H144),
 C145(H145), C148(H148), C149(H149), C150(H150), C151(H151), C152(H152),
 C155(H155), C156(H156), C157(H157), C158(H158), C159(H159), C162(H162),
 C163(H163), C164(H164), C165(H165), C166(H166), C169(H169), C170(H170),
 C171(H171), C172(H172), C173(H173), C176(H176), C177(H177), C178(H178),
 C179(H179), C180(H180), C183(H183), C184(H184), C185(H185), C186(H186),
 C187(H187), C190(H190), C191(H191), C192(H192), C193(H193), C194(H194),
 C196(H196), C197(H197), C198(H198), C199(H199), C200(H200), C205(H205),
 C206(H206), C207(H207), C208(H208), C209(H209), C212(H212), C213(H213),
 C214(H214), C215(H215), C216(H216), C219(H219), C220(H220), C221(H221),
 C222(H222), C223(H223), C226(H226), C227(H227), C228(H228), C229(H229),
 C230(H230), C234(H234), C235(H235), C236(H236), C237(H237), C238(H238),
 C241(H241), C242(H242), C243(H243), C244(H244), C245(H245), C248(H248),
 C249(H249), C250(H250), C251(H251), C253(H253), C256(H256), C257(H257),
 C258(H258), C259(H259), C260(H260)
5.d Fitted hexagon refined as free rotating group:
 C113(C114,C115,C116,C117,C118), C201(C196,C197,C198,C199,C200)
;
_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
Co1 Co 0.52451(3) 0.61059(5) 0.57631(2) 0.0252(2) Uani 1 1 d . . . . .
Co2 Co 0.57579(3) 0.32147(4) 0.61637(2) 0.01539(16) Uani 1 1 d . . . . .
Co3 Co 0.50273(3) 0.19154(4) 0.61886(2) 0.01587(16) Uani 1 1 d . U . . .
Co4 Co 0.39076(3) 0.78199(5) 0.65090(2) 0.02393(19) Uani 1 1 d . . . . .
Co5 Co 0.41635(3) 0.49505(4) 0.65224(2) 0.01336(15) Uani 1 1 d . . . . .
Ti9 Ti 0.47503(4) 0.65740(6) 0.67567(2) 0.0202(2) Uani 1 1 d . U . . .
Ti10 Ti 0.55115(4) 0.63310(6) 0.63267(2) 0.0209(2) Uani 1 1 d . U . . .
Ti11 Ti 0.59194(4) 0.49292(6) 0.61945(2) 0.0167(2) Uani 1 1 d . U . . .
Ti12 Ti 0.51561(4) 0.48571(6) 0.66839(2) 0.0138(2) Uani 1 1 d . U . . .
Ti13 Ti 0.45519(3) 0.34940(5) 0.62665(2) 0.01187(19) Uani 1 1 d . U . . .
Ti14 Ti 0.50715(4) 0.42312(6) 0.57482(2) 0.0167(2) Uani 1 1 d . U . . .
Ti15 Ti 0.43102(4) 0.65059(6) 0.61421(2) 0.0157(2) Uani 1 1 d . U . . .
Ti16 Ti 0.42657(3) 0.50113(6) 0.58808(2) 0.0136(2) Uani 1 1 d . U . . .
O1 O 0.56747(19) 0.5693(4) 0.55051(9) 0.0405(13) Uani 1 1 d . U . . .
O2 O 0.55118(18) 0.4513(3) 0.55066(9) 0.0331(12) Uani 1 1 d . U . . .
O3 O 0.48650(14) 0.5174(2) 0.57685(7) 0.0166(8) Uani 1 1 d . U . . .
O4 O 0.41473(14) 0.6074(2) 0.57592(8) 0.0177(8) Uani 1 1 d . U . . .
O5 O 0.55125(14) 0.5304(2) 0.64394(8) 0.0169(8) Uani 1 1 d . U . . .
O6 O 0.42510(14) 0.5479(2) 0.61818(8) 0.0156(8) Uani 1 1 d . U . . .
O7 O 0.57954(15) 0.5750(2) 0.60401(8) 0.0207(9) Uani 1 1 d . U . . .
O8 O 0.46860(16) 0.6463(3) 0.55130(9) 0.0269(10) Uani 1 1 d . U . . .
O9 O 0.55444(18) 0.7100(3) 0.57573(11) 0.0409(13) Uani 1 1 d . U . . .
O10 O 0.57447(17) 0.7244(3) 0.61722(11) 0.0335(11) Uani 1 1 d . U . . .
O11 O 0.49609(15) 0.6388(2) 0.61118(8) 0.0188(8) Uani 1 1 d . U . . .
O12 O 0.43191(16) 0.7415(2) 0.59419(9) 0.0247(10) Uani 1 1 d . U . . .
O13 O 0.4027(2) 0.8285(3) 0.61699(9) 0.0328(11) Uani 1 1 d . U . . .
O14 O 0.61979(16) 0.6398(3) 0.65106(10) 0.0301(11) Uani 1 1 d . U . . .
O15 O 0.64857(16) 0.5315(3) 0.64277(10) 0.0282(10) Uani 1 1 d . U . . .
O16 O 0.52843(16) 0.6722(2) 0.65979(9) 0.0243(9) Uani 1 1 d . U . . .
O17 O 0.43431(15) 0.6871(2) 0.64510(8) 0.0181(8) Uani 1 1 d . U . . .
O18 O 0.33051(18) 0.7332(3) 0.63566(10) 0.0336(11) Uani 1 1 d . U . . .
O19 O 0.35917(14) 0.6556(2) 0.60886(8) 0.0213(9) Uani 1 1 d . U . . .
O20 O 0.4437(2) 0.8467(3) 0.66769(9) 0.0323(11) Uani 1 1 d . U . . .
O21 O 0.4792(2) 0.7572(3) 0.69049(9) 0.0331(11) Uani 1 1 d . U . . .
O22 O 0.37360(18) 0.7479(3) 0.68549(9) 0.0303(11) Uani 1 1 d . U . . .
O23 O 0.41594(17) 0.6462(2) 0.69333(9) 0.0257(10) Uani 1 1 d . U . . .
O24 O 0.51500(17) 0.6338(3) 0.70835(9) 0.0269(10) Uani 1 1 d . U . . .
O25 O 0.55901(15) 0.5440(2) 0.69576(8) 0.0226(9) Uani 1 1 d . U . . .
O26 O 0.47045(15) 0.5602(2) 0.66747(8) 0.0168(8) Uani 1 1 d . U . . .
O27 O 0.41160(15) 0.4511(2) 0.68672(8) 0.0184(8) Uani 1 1 d . U . . .
O28 O 0.48907(15) 0.4457(2) 0.69938(8) 0.0184(8) Uani 1 1 d . U . . .
O29 O 0.38728(13) 0.4088(2) 0.63051(7) 0.0135(8) Uani 1 1 d . U . . .
O30 O 0.35960(14) 0.4578(2) 0.59365(8) 0.0184(8) Uani 1 1 d . U . . .
O31 O 0.45362(14) 0.4098(2) 0.59502(7) 0.0153(8) Uani 1 1 d . U . . .
O32 O 0.64445(15) 0.4561(3) 0.60052(9) 0.0264(10) Uani 1 1 d . U . . .
O33 O 0.63363(17) 0.3368(3) 0.59764(9) 0.0274(10) Uani 1 1 d . U . . .
O34 O 0.45729(15) 0.4069(2) 0.54241(8) 0.0218(9) Uani 1 1 d . U . . .
O35 O 0.39834(15) 0.4786(3) 0.55250(8) 0.0205(9) Uani 1 1 d . U . . .
O36 O 0.50660(14) 0.3043(2) 0.62443(7) 0.0142(8) Uani 1 1 d . U . . .
O37 O 0.51980(17) 0.3192(3) 0.56678(9) 0.0266(10) Uani 1 1 d . U . . .
O38 O 0.55521(16) 0.2336(3) 0.59125(8) 0.0224(9) Uani 1 1 d . U . . .
O39 O 0.60765(16) 0.2532(2) 0.64199(9) 0.0227(9) Uani 1 1 d . U . . .
O40 O 0.55611(17) 0.1639(3) 0.64424(9) 0.0280(10) Uani 1 1 d . U . . .
O41 O 0.45457(15) 0.2009(2) 0.58884(8) 0.0209(9) Uani 1 1 d . U . . .
O42 O 0.41030(15) 0.2876(2) 0.60347(8) 0.0186(8) Uani 1 1 d . U . . .
O43 O 0.43442(14) 0.2914(2) 0.65508(7) 0.0160(8) Uani 1 1 d . U . . .
O44 O 0.45541(15) 0.1788(2) 0.64541(8) 0.0195(9) Uani 1 1 d . U . . .
O45 O 0.55116(14) 0.4241(2) 0.60203(7) 0.0154(8) Uani 1 1 d . U . . .
O46 O 0.60649(15) 0.4024(2) 0.64376(8) 0.0206(9) Uani 1 1 d . U . . .
O47 O 0.56802(15) 0.4115(2) 0.67783(8) 0.0210(9) Uani 1 1 d . U . . .
O48 O 0.47765(13) 0.4282(2) 0.64790(7) 0.0123(8) Uani 1 1 d . U . . .
O49 O 0.3437(2) 0.8738(3) 0.65388(13) 0.0528(17) Uani 1 1 d . . . . .
H49A H 0.357620 0.915300 0.651347 0.079 Uiso 1 1 d R U . . .
H49B H 0.336208 0.878128 0.669398 0.079 Uiso 1 1 d R U . . .
N1 N 0.4995(2) 0.0773(3) 0.61261(12) 0.0279(13) Uani 1 1 d . U . . .
N2 N 0.3486(2) 0.5374(3) 0.65402(10) 0.0290(13) Uani 1 1 d . U . . .
C1 C 0.4274(2) 0.6352(3) 0.55463(11) 0.0187(12) Uani 1 1 d . U . . .
C2 C 0.3883(2) 0.6528(3) 0.53523(11) 0.0210(12) Uani 1 1 d . U . . .
C3 C 0.3428(2) 0.6561(4) 0.54105(14) 0.0354(17) Uani 1 1 d . U . . .
H3 H 0.336409 0.647393 0.557494 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3059(3) 0.6725(6) 0.52256(17) 0.048(2) Uani 1 1 d . U . . .
H4 H 0.275293 0.677310 0.526813 0.058 Uiso 1 1 calc R U . . .
C04F C 0.4638(3) 0.3641(4) 0.76915(13) 0.0419(19) Uani 1 1 d . U . . .
H04F H 0.488448 0.348138 0.780621 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3155(3) 0.6816(5) 0.49781(16) 0.046(2) Uani 1 1 d . U . . .
H5 H 0.290813 0.689620 0.485277 0.055 Uiso 1 1 calc R U . . .
C05L C 0.5867(2) 0.6065(4) 0.73284(12) 0.0250(13) Uani 1 1 d . U . . .
C6 C 0.3603(3) 0.6788(5) 0.49169(14) 0.0431(18) Uani 1 1 d . U . . .
H6 H 0.366275 0.685790 0.475085 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3978(3) 0.6653(4) 0.51043(13) 0.0326(15) Uani 1 1 d . U . . .
H7 H 0.428722 0.664829 0.506360 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4167(2) 0.4345(4) 0.53793(11) 0.0200(12) Uani 1 1 d . U . . .
C9 C 0.3864(2) 0.4133(4) 0.51478(11) 0.0235(13) Uani 1 1 d . U . . .
C10 C 0.3440(3) 0.4487(5) 0.50759(14) 0.042(2) Uani 1 1 d . U . . .
H10 H 0.334746 0.486733 0.517311 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3160(4) 0.4284(6) 0.48646(18) 0.059(3) Uani 1 1 d . U . . .
H11 H 0.287770 0.452382 0.481868 0.070 Uiso 1 1 calc R U . . .
C12 C 0.3299(4) 0.3719(5) 0.47187(15) 0.052(2) Uani 1 1 d . U . . .
H12 H 0.310509 0.357461 0.457636 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3716(3) 0.3375(5) 0.47823(14) 0.0404(18) Uani 1 1 d . U . . .
H13 H 0.380771 0.300141 0.468203 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4003(3) 0.3579(4) 0.49958(13) 0.0326(16) Uani 1 1 d . U . . .
H14 H 0.428888 0.334539 0.503772 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4202(2) 0.8068(3) 0.59818(13) 0.0255(13) Uani 1 1 d . U . . .
C16 C 0.4289(3) 0.8597(4) 0.57818(14) 0.0340(16) Uani 1 1 d . U . . .
C17 C 0.4126(4) 0.9310(4) 0.58022(18) 0.050(2) Uani 1 1 d . U . . .
H17 H 0.396614 0.944270 0.593813 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4203(5) 0.9810(5) 0.5621(2) 0.072(3) Uani 1 1 d . U . . .
H18 H 0.409559 1.028168 0.563248 0.087 Uiso 1 1 calc R U . . .
C19 C 0.4445(4) 0.9601(6) 0.5420(2) 0.075(3) Uani 1 1 d . U . . .
H19 H 0.449465 0.993718 0.529607 0.090 Uiso 1 1 calc R U . . .
C20 C 0.4611(4) 0.8916(7) 0.5400(2) 0.065(3) Uani 1 1 d . U . . .
H20 H 0.477653 0.879309 0.526510 0.078 Uiso 1 1 calc R U . . .
C21 C 0.4532(3) 0.8394(5) 0.55820(15) 0.0416(18) Uani 1 1 d . U . . .
H21 H 0.464095 0.792358 0.556869 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3259(2) 0.6856(3) 0.61919(11) 0.0208(12) Uani 1 1 d . U . . .
C23 C 0.2770(2) 0.6602(4) 0.61050(14) 0.0262(14) Uani 1 1 d . U . . .
C24 C 0.2387(3) 0.6952(4) 0.61873(17) 0.0385(18) Uani 1 1 d . U . . .
H24 H 0.243480 0.732748 0.630286 0.046 Uiso 1 1 calc R U . . .
C25 C 0.1930(3) 0.6748(5) 0.6099(2) 0.053(2) Uani 1 1 d . U . . .
H25 H 0.167367 0.698813 0.615347 0.063 Uiso 1 1 calc R U . . .
C26 C 0.1862(3) 0.6204(5) 0.5934(3) 0.068(3) Uani 1 1 d . U . . .
H26 H 0.155533 0.607209 0.587454 0.081 Uiso 1 1 calc R U . . .
C27 C 0.2240(3) 0.5827(5) 0.5848(2) 0.059(3) Uani 1 1 d . U . . .
H27 H 0.218711 0.544925 0.573383 0.071 Uiso 1 1 calc R U . . .
C28 C 0.2693(3) 0.6033(4) 0.59370(16) 0.0366(17) Uani 1 1 d . U . . .
H28 H 0.294919 0.578689 0.588382 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3817(2) 0.6902(3) 0.69685(12) 0.0248(13) Uani 1 1 d . U . . .
C30 C 0.3508(3) 0.6673(4) 0.71592(12) 0.0262(14) Uani 1 1 d . U . . .
C31 C 0.3477(3) 0.5942(4) 0.72257(14) 0.0322(16) Uani 1 1 d . U . . .
H31 H 0.364722 0.559429 0.714824 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3190(3) 0.5746(4) 0.74088(15) 0.0346(17) Uani 1 1 d . U . . .
H32 H 0.315758 0.526167 0.744941 0.041 Uiso 1 1 calc R U . . .
C33 C 0.2950(3) 0.6272(5) 0.75320(15) 0.0400(18) Uani 1 1 d . U . . .
H33 H 0.276225 0.613704 0.765635 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2990(3) 0.6993(4) 0.74698(15) 0.0367(17) Uani 1 1 d . U . . .
H34 H 0.283213 0.734302 0.755342 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3266(3) 0.7193(4) 0.72832(14) 0.0307(15) Uani 1 1 d . U . . .
H35 H 0.328925 0.767739 0.724026 0.037 Uiso 1 1 calc R U . . .
C36 C 0.4717(3) 0.8234(4) 0.68554(13) 0.0281(14) Uani 1 1 d . U . . .
C37 C 0.4982(3) 0.8759(4) 0.70310(15) 0.0337(16) Uani 1 1 d . U . . .
C38 C 0.5230(3) 0.8500(5) 0.72522(16) 0.0415(19) Uani 1 1 d . U . . .
H38 H 0.523584 0.800752 0.728659 0.050 Uiso 1 1 calc R U . . .
C39 C 0.5467(4) 0.8983(6) 0.7421(2) 0.069(3) Uani 1 1 d . U . . .
H39 H 0.562563 0.881645 0.757164 0.082 Uiso 1 1 calc R U . . .
C40 C 0.5466(3) 0.9707(6) 0.7365(2) 0.069(3) Uani 1 1 d . U . . .
H40 H 0.563471 1.002616 0.747460 0.082 Uiso 1 1 calc R U . . .
C41 C 0.5218(3) 0.9972(5) 0.7145(2) 0.059(3) Uani 1 1 d . U . . .
H41 H 0.521771 1.046442 0.711139 0.071 Uiso 1 1 calc R U . . .
C42 C 0.4964(3) 0.9493(4) 0.6974(2) 0.043(2) Uani 1 1 d . U . . .
H42 H 0.479130 0.966306 0.682882 0.052 Uiso 1 1 calc R U . . .
C43 C 0.4459(2) 0.4382(3) 0.70307(11) 0.0166(11) Uani 1 1 d . U . . .
C44 C 0.4363(2) 0.4120(3) 0.72850(11) 0.0201(12) Uani 1 1 d . U . . .
C46 C 0.4730(3) 0.3889(4) 0.74567(12) 0.0296(15) Uani 1 1 d . U . . .
H46 H 0.503800 0.389916 0.741452 0.035 Uiso 1 1 calc R U . . .
C47 C 0.4181(4) 0.3632(4) 0.77558(14) 0.0433(19) Uani 1 1 d . U . . .
H47 H 0.412097 0.347090 0.791434 0.052 Uiso 1 1 calc R U . . .
C48 C 0.3813(3) 0.3860(4) 0.75853(15) 0.0407(18) Uani 1 1 d . U . . .
H48 H 0.350670 0.385685 0.762919 0.049 Uiso 1 1 calc R U . . .
C49 C 0.3903(3) 0.4095(3) 0.73480(13) 0.0275(14) Uani 1 1 d . U . . .
H49 H 0.365506 0.423548 0.723113 0.033 Uiso 1 1 calc R U . . .
C50 C 0.4389(2) 0.2245(3) 0.65940(11) 0.0159(11) Uani 1 1 d . U . . .
C51 C 0.4225(2) 0.1979(3) 0.68320(11) 0.0165(11) Uani 1 1 d . U . . .
C52 C 0.4283(2) 0.1255(3) 0.69019(12) 0.0208(12) Uani 1 1 d . U . . .
H52 H 0.440481 0.093079 0.679262 0.025 Uiso 1 1 calc R U . . .
C53 C 0.4162(3) 0.1014(4) 0.71302(13) 0.0281(14) Uani 1 1 d . U . . .
H53 H 0.419401 0.052884 0.717285 0.034 Uiso 1 1 calc R U . . .
C54 C 0.3991(3) 0.1500(4) 0.72969(13) 0.0281(14) Uani 1 1 d . U . . .
H54 H 0.391815 0.134184 0.745357 0.034 Uiso 1 1 calc R U . . .
C55 C 0.3929(3) 0.2210(4) 0.72309(13) 0.0278(14) Uani 1 1 d . U . . .
H55 H 0.380669 0.252973 0.734154 0.033 Uiso 1 1 calc R U . . .
C56 C 0.4046(2) 0.2456(4) 0.70005(12) 0.0232(13) Uani 1 1 d . U . . .
H56 H 0.400558 0.294099 0.695812 0.028 Uiso 1 1 calc R U . . .
C57 C 0.5342(2) 0.2559(4) 0.57026(12) 0.0225(13) Uani 1 1 d . U . . .
C59 C 0.5370(3) 0.1329(4) 0.55158(13) 0.0282(14) Uani 1 1 d . U . . .
H59 H 0.550698 0.115359 0.566979 0.034 Uiso 1 1 calc R U . . .
C60 C 0.5270(3) 0.0863(4) 0.53112(15) 0.0392(18) Uani 1 1 d . U . . .
H60 H 0.534349 0.037477 0.532853 0.047 Uiso 1 1 calc R U . . .
C61 C 0.5064(3) 0.1121(4) 0.50848(15) 0.0403(18) Uani 1 1 d . U . . .
H61 H 0.498738 0.080491 0.495144 0.048 Uiso 1 1 calc R U . . .
C62 C 0.4970(3) 0.1841(5) 0.50543(13) 0.0372(17) Uani 1 1 d . U . . .
H62 H 0.484177 0.201317 0.489826 0.045 Uiso 1 1 calc R U . . .
C63 C 0.5063(3) 0.2320(4) 0.52546(13) 0.0327(16) Uani 1 1 d . U . . .
H63 H 0.499341 0.280809 0.523444 0.039 Uiso 1 1 calc R U . . .
C64 C 0.5264(2) 0.2054(4) 0.54863(11) 0.0235(13) Uani 1 1 d . U . . .
C65 C 0.5941(2) 0.1945(3) 0.65005(12) 0.0207(12) Uani 1 1 d . U . . .
C66 C 0.6293(2) 0.1551(4) 0.66879(12) 0.0230(13) Uani 1 1 d . U . . .
C066 C 0.6466(2) 0.3676(4) 0.70917(12) 0.0228(13) Uani 1 1 d . U . . .
H066 H 0.617887 0.369383 0.715908 0.027 Uiso 1 1 calc R U . . .
C67 C 0.6191(3) 0.0875(4) 0.67776(13) 0.0286(14) Uani 1 1 d . U . . .
H67 H 0.590533 0.065425 0.672377 0.034 Uiso 1 1 calc R U . . .
C68 C 0.6519(3) 0.0523(4) 0.69497(14) 0.0353(16) Uani 1 1 d . U . . .
H68 H 0.645313 0.006399 0.700684 0.042 Uiso 1 1 calc R U . . .
C69 C 0.6932(3) 0.0848(4) 0.70335(15) 0.0389(18) Uani 1 1 d . U . . .
H69 H 0.714471 0.061600 0.715061 0.047 Uiso 1 1 calc R U . . .
C70 C 0.7037(3) 0.1533(4) 0.69437(17) 0.0408(18) Uani 1 1 d . U . . .
H70 H 0.732094 0.175741 0.699935 0.049 Uiso 1 1 calc R U . . .
C71 C 0.6716(3) 0.1869(4) 0.67721(14) 0.0321(15) Uani 1 1 d . U . . .
H71 H 0.678640 0.232301 0.671150 0.039 Uiso 1 1 calc R U . . .
C72 C 0.4193(2) 0.2415(3) 0.58667(11) 0.0184(12) Uani 1 1 d . U . . .
C73 C 0.3855(2) 0.2357(4) 0.56371(12) 0.0221(12) Uani 1 1 d . U . . .
C74 C 0.3946(3) 0.1891(4) 0.54416(12) 0.0286(14) Uani 1 1 d . U . . .
H74 H 0.421594 0.160651 0.545693 0.034 Uiso 1 1 calc R U . . .
C75 C 0.3634(3) 0.1853(4) 0.52264(13) 0.0370(17) Uani 1 1 d . U . . .
H75 H 0.369687 0.154500 0.509650 0.044 Uiso 1 1 calc R U . . .
C76 C 0.3226(3) 0.2271(5) 0.52013(15) 0.0434(19) Uani 1 1 d . U . . .
H76 H 0.301407 0.223721 0.505687 0.052 Uiso 1 1 calc R U . . .
C77 C 0.3140(3) 0.2734(5) 0.53923(15) 0.046(2) Uani 1 1 d . U . . .
H77 H 0.286714 0.301324 0.537622 0.055 Uiso 1 1 calc R U . . .
C78 C 0.3451(3) 0.2792(5) 0.56072(14) 0.0363(17) Uani 1 1 d . U . . .
H78 H 0.339310 0.311931 0.573235 0.044 Uiso 1 1 calc R U . . .
C79 C 0.3542(2) 0.4193(3) 0.61242(11) 0.0154(11) Uani 1 1 d . U . . .
C80 C 0.3088(2) 0.3836(4) 0.61463(13) 0.0238(13) Uani 1 1 d . U . . .
C81 C 0.3036(3) 0.3391(5) 0.63563(18) 0.0410(19) Uani 1 1 d . U . . .
H81 H 0.328840 0.331748 0.647893 0.049 Uiso 1 1 calc R U . . .
C82 C 0.2602(3) 0.3064(6) 0.6377(3) 0.073(3) Uani 1 1 d . U . . .
H82 H 0.256590 0.277179 0.651574 0.088 Uiso 1 1 calc R U . . .
C83 C 0.2231(3) 0.3164(7) 0.6199(3) 0.077(4) Uani 1 1 d . U . . .
H83 H 0.194426 0.294019 0.621575 0.092 Uiso 1 1 calc R U . . .
C84 C 0.2278(3) 0.3605(6) 0.5989(2) 0.061(3) Uani 1 1 d . U . . .
H84 H 0.202413 0.367229 0.586707 0.073 Uiso 1 1 calc R U . . .
C85 C 0.2704(3) 0.3938(4) 0.59650(16) 0.0369(17) Uani 1 1 d . U . . .
H85 H 0.273589 0.423166 0.582663 0.044 Uiso 1 1 calc R U . . .
C86 C 0.6046(2) 0.3983(3) 0.66754(11) 0.0150(11) Uani 1 1 d . U . . .
C87 C 0.6483(2) 0.3789(3) 0.68377(11) 0.0185(12) Uani 1 1 d . U . . .
C88 C 0.6878(2) 0.3535(4) 0.72472(13) 0.0311(15) Uani 1 1 d . U . . .
H88 H 0.686804 0.345709 0.741862 0.037 Uiso 1 1 calc R U . . .
C89 C 0.7298(2) 0.3512(4) 0.71465(14) 0.0328(16) Uani 1 1 d . U . . .
H89 H 0.757348 0.341787 0.725098 0.039 Uiso 1 1 calc R U . . .
C90 C 0.7323(2) 0.3626(4) 0.68921(14) 0.0311(15) Uani 1 1 d . U . . .
H90 H 0.761229 0.361161 0.682644 0.037 Uiso 1 1 calc R U . . .
C91 C 0.6913(2) 0.3762(4) 0.67362(13) 0.0265(14) Uani 1 1 d . U . . .
H91 H 0.692399 0.383555 0.656464 0.032 Uiso 1 1 calc R U . . .
C92 C 0.6571(2) 0.3931(4) 0.59526(13) 0.0284(14) Uani 1 1 d . U . . .
C93 C 0.7048(3) 0.3860(5) 0.58591(15) 0.0377(17) Uani 1 1 d . U . . .
C94 C 0.7177(3) 0.3218(6) 0.57553(18) 0.050(2) Uani 1 1 d . U . . .
H94 H 0.696201 0.283953 0.573489 0.060 Uiso 1 1 calc R U . . .
C95 C 0.7632(4) 0.3131(6) 0.5680(2) 0.065(3) Uani 1 1 d . U . . .
H95 H 0.771409 0.270036 0.560684 0.079 Uiso 1 1 calc R U . . .
C96 C 0.7944(3) 0.3666(7) 0.5714(2) 0.066(3) Uani 1 1 d . U . . .
H96 H 0.825021 0.359185 0.567420 0.080 Uiso 1 1 calc R U . . .
C97 C 0.7819(4) 0.4338(8) 0.5808(3) 0.093(4) Uani 1 1 d . U . . .
H97 H 0.802923 0.472355 0.581465 0.111 Uiso 1 1 calc R U . . .
C98 C 0.7364(3) 0.4420(6) 0.5892(2) 0.064(3) Uani 1 1 d . U . . .
H98 H 0.728206 0.484710 0.596828 0.076 Uiso 1 1 calc R U . . .
C99 C 0.6521(2) 0.5920(4) 0.65346(15) 0.0294(15) Uani 1 1 d . U . . .
C100 C 0.6970(3) 0.6076(5) 0.66909(19) 0.048(2) Uani 1 1 d . U . . .
C101 C 0.7367(3) 0.5628(6) 0.6668(2) 0.058(3) Uani 1 1 d . U . . .
H101 H 0.734780 0.523518 0.655881 0.070 Uiso 1 1 calc R U . . .
C102 C 0.7789(4) 0.5799(7) 0.6814(3) 0.074(3) Uani 1 1 d . U . . .
H102 H 0.805978 0.553136 0.679729 0.089 Uiso 1 1 calc R U . . .
C103 C 0.7806(5) 0.6367(8) 0.6986(4) 0.112(6) Uani 1 1 d . U . . .
H103 H 0.806547 0.642564 0.710453 0.134 Uiso 1 1 calc R U . . .
C104 C 0.7441(5) 0.6829(8) 0.6977(3) 0.105(5) Uani 1 1 d . U . . .
H104 H 0.747109 0.725331 0.707003 0.126 Uiso 1 1 calc R U . . .
C106 C 0.5510(2) 0.5931(3) 0.71060(12) 0.0224(13) Uani 1 1 d . U . . .
C107 C 0.6302(3) 0.5728(4) 0.73401(14) 0.0300(15) Uani 1 1 d . U . . .
H107 H 0.637404 0.542827 0.720994 0.036 Uiso 1 1 calc R U . . .
C108 C 0.6632(3) 0.5844(5) 0.75494(16) 0.0403(18) Uani 1 1 d . U . . .
H108 H 0.692377 0.561595 0.755989 0.048 Uiso 1 1 calc R U . . .
C109 C 0.6523(3) 0.6299(4) 0.77411(14) 0.0382(17) Uani 1 1 d . U . . .
H109 H 0.674065 0.636901 0.788132 0.046 Uiso 1 1 calc R U . . .
C110 C 0.6097(3) 0.6646(4) 0.77254(14) 0.0356(16) Uani 1 1 d . U . . .
H110 H 0.602945 0.695751 0.785326 0.043 Uiso 1 1 calc R U . . .
C111 C 0.5765(3) 0.6534(4) 0.75199(13) 0.0304(15) Uani 1 1 d . U . . .
H111 H 0.547646 0.676991 0.750958 0.036 Uiso 1 1 calc R U . . .
C112 C 0.5768(3) 0.5052(6) 0.54580(14) 0.0421(18) Uani 1 1 d . U . . .
C113 C 0.6213(3) 0.4808(5) 0.53504(18) 0.0883(17) Uani 1 1 d G U . . .
C114 C 0.6244(3) 0.4096(5) 0.52712(19) 0.0895(17) Uani 1 1 d G U . . .
H114 H 0.598929 0.378588 0.527821 0.107 Uiso 1 1 calc R U . . .
C115 C 0.6654(3) 0.3849(4) 0.51814(18) 0.0907(17) Uani 1 1 d G U . . .
H115 H 0.667449 0.337249 0.512841 0.109 Uiso 1 1 calc R U . . .
C116 C 0.7034(3) 0.4312(5) 0.51709(18) 0.0910(17) Uani 1 1 d G U . . .
H116 H 0.730913 0.414677 0.511087 0.109 Uiso 1 1 calc R U . . .
C117 C 0.7004(3) 0.5024(5) 0.52502(19) 0.0901(17) Uani 1 1 d G U . . .
H117 H 0.725856 0.533444 0.524314 0.108 Uiso 1 1 calc R U . . .
C118 C 0.6594(3) 0.5272(4) 0.53399(18) 0.0893(17) Uani 1 1 d G U . . .
H118 H 0.657336 0.574784 0.539294 0.107 Uiso 1 1 calc R U . . .
C119 C 0.4994(3) 0.0182(4) 0.61910(15) 0.0343(16) Uani 1 1 d . U . . .
C120 C 0.4989(3) -0.0566(4) 0.62744(19) 0.047(2) Uani 1 1 d . U . . .
H12A H 0.507287 -0.087669 0.614274 0.071 Uiso 1 1 d R U . . .
H12B H 0.467867 -0.068709 0.631525 0.071 Uiso 1 1 d R U . . .
H12C H 0.521096 -0.062589 0.642105 0.071 Uiso 1 1 d R U . . .
C121 C 0.2550(4) 0.5206(7) 0.6522(2) 0.066(3) Uani 1 1 d . U . . .
H12D H 0.241949 0.516244 0.634986 0.099 Uiso 1 1 d R U . . .
H12E H 0.242419 0.562784 0.659526 0.099 Uiso 1 1 d R U . . .
H12F H 0.246969 0.478574 0.661426 0.099 Uiso 1 1 d R U . . .
C122 C 0.3073(3) 0.5303(5) 0.65388(16) 0.048(2) Uani 1 1 d . U . . .
C252 C 0.7024(4) 0.6683(7) 0.6831(3) 0.092(5) Uani 1 1 d . U . . .
H252 H 0.677456 0.700700 0.683006 0.110 Uiso 1 1 calc R U . . .
C261 C 0.5693(2) 0.7463(4) 0.59427(19) 0.0407(18) Uani 1 1 d . U . . .
C262 C 0.5841(4) 0.8224(6) 0.5901(3) 0.088(2) Uani 1 1 d . U . . .
C263 C 0.5814(4) 0.8440(6) 0.5631(3) 0.089(2) Uani 1 1 d . U . . .
H263 H 0.570033 0.811480 0.550672 0.107 Uiso 1 1 calc R U . . .
C264 C 0.5955(4) 0.9108(6) 0.5565(3) 0.090(2) Uani 1 1 d . U . . .
H264 H 0.596230 0.924233 0.539807 0.109 Uiso 1 1 calc R U . . .
C265 C 0.6086(4) 0.9578(7) 0.5762(3) 0.091(2) Uani 1 1 d . U . . .
H265 H 0.614398 1.005551 0.572140 0.109 Uiso 1 1 calc R U . . .
C266 C 0.6137(4) 0.9392(7) 0.6008(3) 0.091(2) Uani 1 1 d . U . . .
H266 H 0.625153 0.972655 0.612955 0.109 Uiso 1 1 calc R U . . .
C267 C 0.6009(4) 0.8653(6) 0.6085(3) 0.090(2) Uani 1 1 d . U . . .
H267 H 0.604470 0.850477 0.625246 0.107 Uiso 1 1 calc R U . . .
Co6 Co 0.58329(3) 0.92603(4) 0.34805(2) 0.01206(15) Uani 1 1 d . . . . .
Co7 Co 0.61184(3) 1.21325(4) 0.35049(2) 0.01626(16) Uani 1 1 d . . . . .
Co8 Co 0.48629(3) 1.04562(4) 0.42692(2) 0.01958(17) Uani 1 1 d . . . . .
Co9 Co 0.49504(3) 0.62572(4) 0.38265(2) 0.01595(17) Uani 1 1 d . U . . .
Co10 Co 0.42224(3) 0.75826(4) 0.38644(2) 0.01283(15) Uani 1 1 d . . . . .
Ti1 Ti 0.57396(4) 1.08059(6) 0.38703(2) 0.0139(2) Uani 1 1 d . U . . .
Ti2 Ti 0.45285(4) 1.06813(6) 0.37103(2) 0.0168(2) Uani 1 1 d . U . . .
Ti3 Ti 0.52581(4) 1.09037(6) 0.32641(2) 0.0148(2) Uani 1 1 d . U . . .
Ti4 Ti 0.57780(4) 0.92928(6) 0.41245(2) 0.0143(2) Uani 1 1 d . U . . .
Ti6 Ti 0.40983(4) 0.93034(6) 0.38526(2) 0.0142(2) Uani 1 1 d . U . . .
Ti7 Ti 0.54291(3) 0.78132(5) 0.37412(2) 0.01164(19) Uani 1 1 d . U . . .
Ti8 Ti 0.48267(3) 0.92069(5) 0.33415(2) 0.01116(19) Uani 1 1 d . U . . .
Ti20 Ti 0.49608(4) 0.85650(6) 0.42743(2) 0.0146(2) Uani 1 1 d . U . . .
O50 O 0.52910(14) 0.9934(2) 0.33423(7) 0.0131(8) Uani 1 1 d . U . . .
O51 O 0.45049(14) 0.8582(2) 0.40108(7) 0.0138(8) Uani 1 1 d . U . . .
O52 O 0.54812(14) 0.8398(2) 0.40620(7) 0.0144(8) Uani 1 1 d . U . . .
O53 O 0.36036(15) 0.8965(2) 0.40656(8) 0.0205(9) Uani 1 1 d . U . . .
O54 O 0.38939(15) 0.6903(2) 0.36098(8) 0.0196(9) Uani 1 1 d . U . . .
O55 O 0.43892(17) 0.5983(2) 0.35934(9) 0.0272(10) Uani 1 1 d . U . . .
O56 O 0.49069(14) 0.7380(2) 0.37683(7) 0.0135(8) Uani 1 1 d . U . . .
O57 O 0.58935(14) 0.7176(2) 0.39583(8) 0.0175(8) Uani 1 1 d . U . . .
O58 O 0.54496(15) 0.6345(2) 0.41232(8) 0.0201(9) Uani 1 1 d . U . . .
O59 O 0.56117(15) 0.7256(2) 0.34513(8) 0.0175(8) Uani 1 1 d . U . . .
O60 O 0.53969(16) 0.6128(2) 0.35488(9) 0.0232(9) Uani 1 1 d . U . . .
O61 O 0.52107(13) 0.8625(2) 0.35383(7) 0.0123(8) Uani 1 1 d . U . . .
O62 O 0.61192(14) 0.8375(2) 0.36882(8) 0.0162(8) Uani 1 1 d . U . . .
O63 O 0.64361(14) 0.8831(2) 0.40530(8) 0.0194(9) Uani 1 1 d . U . . .
O64 O 0.42931(14) 0.8481(2) 0.32633(8) 0.0164(8) Uani 1 1 d . U . . .
O65 O 0.39075(15) 0.8412(2) 0.36031(8) 0.0164(8) Uani 1 1 d . U . . .
O66 O 0.50674(14) 0.8795(2) 0.30253(7) 0.0150(8) Uani 1 1 d . U . . .
O67 O 0.58494(14) 0.8830(2) 0.31313(7) 0.0167(8) Uani 1 1 d . U . . .
O68 O 0.58446(15) 1.0802(2) 0.30806(8) 0.0173(8) Uani 1 1 d . U . . .
O69 O 0.62646(16) 1.1809(2) 0.31582(8) 0.0223(9) Uani 1 1 d . U . . .
O70 O 0.52162(17) 1.1903(2) 0.31152(8) 0.0235(9) Uani 1 1 d . U . . .
O71 O 0.55595(16) 1.2774(2) 0.33533(8) 0.0228(9) Uani 1 1 d . U . . .
O72 O 0.65249(18) 1.3117(3) 0.34595(9) 0.0295(10) Uani 1 1 d . U . . .
O73 O 0.7167(3) 1.2948(5) 0.37465(18) 0.089(2) Uani 1 1 d . U . . .
O74 O 0.67511(16) 1.1645(3) 0.36514(9) 0.0262(10) Uani 1 1 d . U . . .
O75 O 0.64551(15) 1.0838(3) 0.39010(8) 0.0231(9) Uani 1 1 d . U . . .
O76 O 0.60477(18) 1.2579(2) 0.38480(8) 0.0265(10) Uani 1 1 d . U . . .
O77 O 0.57835(18) 1.1698(2) 0.40841(9) 0.0278(11) Uani 1 1 d . U . . .
O78 O 0.56849(14) 1.1193(2) 0.35632(8) 0.0152(8) Uani 1 1 d . U . . .
O79 O 0.43189(17) 1.1583(2) 0.38768(10) 0.0274(10) Uani 1 1 d . U . . .
O80 O 0.46059(18) 1.1475(3) 0.42863(10) 0.0305(11) Uani 1 1 d . U . . .
O81 O 0.50967(15) 1.0724(2) 0.39150(8) 0.0171(8) Uani 1 1 d . U . . .
O82 O 0.54645(18) 1.0753(3) 0.45136(9) 0.0293(11) Uani 1 1 d . U . . .
O83 O 0.59492(15) 1.0331(2) 0.42508(7) 0.0182(8) Uani 1 1 d . U . . .
O84 O 0.45086(17) 1.0094(3) 0.45552(9) 0.0266(10) Uani 1 1 d . U . . .
O85 O 0.45333(16) 0.8889(2) 0.45210(8) 0.0214(9) Uani 1 1 d . U . . .
O86 O 0.52045(15) 0.9487(2) 0.42495(7) 0.0166(8) Uani 1 1 d . U . . .
O87 O 0.54688(17) 0.8384(3) 0.45897(8) 0.0258(10) Uani 1 1 d . U . . .
O88 O 0.60726(15) 0.9031(2) 0.44755(8) 0.0204(9) Uani 1 1 d . U . . .
O89 O 0.43910(15) 0.9800(2) 0.30774(8) 0.0192(9) Uani 1 1 d . U . . .
O90 O 0.48369(15) 1.0682(2) 0.29412(8) 0.0204(9) Uani 1 1 d . U . . .
O91 O 0.36583(16) 0.7751(2) 0.40668(8) 0.0222(9) Uani 1 1 d . U . . .
O92 O 0.44264(15) 0.6721(2) 0.41148(7) 0.0174(8) Uani 1 1 d . U . . .
O93 O 0.48345(15) 0.7531(2) 0.43580(8) 0.0200(9) Uani 1 1 d . U . . .
O94 O 0.57798(13) 0.9776(2) 0.38255(7) 0.0124(7) Uani 1 1 d . U . . .
O95 O 0.35246(15) 0.9719(2) 0.36339(9) 0.0230(9) Uani 1 1 d . U . . .
O96 O 0.42670(15) 1.0099(2) 0.40094(8) 0.0188(9) Uani 1 1 d . U . . .
O97 O 0.38391(16) 1.0773(2) 0.35365(9) 0.0244(10) Uani 1 1 d . U . . .
O98 O 0.47462(15) 1.1078(2) 0.34383(8) 0.0192(8) Uani 1 1 d . U . . .
O99 O 0.44987(14) 0.9662(2) 0.35977(8) 0.0148(8) Uani 1 1 d . U . . .
N3 N 0.5013(2) 0.5121(3) 0.38845(12) 0.0288(13) Uani 1 1 d . U . . .
N4 N 0.6525(2) 0.9640(3) 0.34569(10) 0.0221(11) Uani 1 1 d . U . . .
C123 C 0.4651(2) 0.6908(3) 0.43199(11) 0.0153(11) Uani 1 1 d . U . . .
C124 C 0.4721(2) 0.6395(3) 0.45347(11) 0.0196(12) Uani 1 1 d . U . . .
C125 C 0.4436(3) 0.5788(4) 0.45375(13) 0.0327(16) Uani 1 1 d . U . . .
H125 H 0.420216 0.570373 0.440579 0.039 Uiso 1 1 calc R U . . .
C126 C 0.4502(4) 0.5310(4) 0.47378(14) 0.0426(19) Uani 1 1 d . U . . .
H126 H 0.430371 0.491344 0.474389 0.051 Uiso 1 1 calc R U . . .
C127 C 0.4861(3) 0.5419(4) 0.49279(15) 0.0408(18) Uani 1 1 d . U . . .
H127 H 0.491034 0.508597 0.505820 0.049 Uiso 1 1 calc R U . . .
C128 C 0.5149(3) 0.6024(5) 0.49265(15) 0.0433(19) Uani 1 1 d . U . . .
H128 H 0.539370 0.609725 0.505330 0.052 Uiso 1 1 calc R U . . .
C129 C 0.5061(3) 0.6519(4) 0.47303(12) 0.0305(15) Uani 1 1 d . U . . .
H129 H 0.523736 0.694204 0.473255 0.037 Uiso 1 1 calc R U . . .
C130 C 0.5814(2) 0.6716(3) 0.41264(11) 0.0182(12) Uani 1 1 d . U . . .
C131 C 0.6195(2) 0.6602(4) 0.43365(13) 0.0270(14) Uani 1 1 d . U . . .
C132 C 0.6150(3) 0.6040(4) 0.45049(14) 0.0351(17) Uani 1 1 d . U . . .
H132 H 0.588058 0.575329 0.448886 0.042 Uiso 1 1 calc R U . . .
C133 C 0.6506(3) 0.5906(5) 0.46967(17) 0.049(2) Uani 1 1 d . U . . .
H133 H 0.648021 0.552362 0.480704 0.059 Uiso 1 1 calc R U . . .
C134 C 0.6899(3) 0.6342(7) 0.47233(19) 0.067(3) Uani 1 1 d . U . . .
H134 H 0.713097 0.626974 0.485703 0.080 Uiso 1 1 calc R U . . .
C135 C 0.6950(3) 0.6892(6) 0.4550(2) 0.063(3) Uani 1 1 d . U . . .
H135 H 0.722924 0.715439 0.455838 0.076 Uiso 1 1 calc R U . . .
C136 C 0.6586(3) 0.7044(5) 0.43676(16) 0.045(2) Uani 1 1 d . U . . .
H136 H 0.660413 0.744658 0.426483 0.054 Uiso 1 1 calc R U . . .
C137 C 0.5567(2) 0.6568(3) 0.34077(12) 0.0187(12) Uani 1 1 d . U . . .
C138 C 0.5739(2) 0.6306(3) 0.31692(11) 0.0181(12) Uani 1 1 d . U . . .
C141 C 0.5688(2) 0.5581(3) 0.31072(13) 0.0235(13) Uani 1 1 d . U . . .
H141 H 0.556491 0.526035 0.321695 0.028 Uiso 1 1 calc R U . . .
C142 C 0.5826(3) 0.5336(4) 0.28769(13) 0.0294(15) Uani 1 1 d . U . . .
H142 H 0.579762 0.485035 0.283431 0.035 Uiso 1 1 calc R U . . .
C143 C 0.6001(3) 0.5816(4) 0.27153(14) 0.0320(15) Uani 1 1 d . U . . .
H143 H 0.608885 0.565422 0.256215 0.038 Uiso 1 1 calc R U . . .
C144 C 0.6050(3) 0.6547(4) 0.27787(13) 0.0284(14) Uani 1 1 d . U . . .
H144 H 0.616659 0.687083 0.266774 0.034 Uiso 1 1 calc R U . . .
C145 C 0.5923(2) 0.6782(3) 0.30070(12) 0.0223(13) Uani 1 1 d . U . . .
H145 H 0.596185 0.726540 0.305185 0.027 Uiso 1 1 calc R U . . .
C146 C 0.4008(2) 0.6303(3) 0.35307(12) 0.0208(12) Uani 1 1 d . U . . .
C147 C 0.3669(2) 0.5919(3) 0.33433(12) 0.0217(12) Uani 1 1 d . U . . .
C148 C 0.3779(3) 0.5242(4) 0.32510(13) 0.0283(14) Uani 1 1 d . U . . .
H148 H 0.406317 0.502040 0.330838 0.034 Uiso 1 1 calc R U . . .
C149 C 0.3464(3) 0.4899(4) 0.30733(13) 0.0310(15) Uani 1 1 d . U . . .
H149 H 0.353490 0.444827 0.301058 0.037 Uiso 1 1 calc R U . . .
C150 C 0.3039(3) 0.5240(4) 0.29900(13) 0.0343(16) Uani 1 1 d . U . . .
H150 H 0.282670 0.501137 0.287172 0.041 Uiso 1 1 calc R U . . .
C151 C 0.2930(3) 0.5898(4) 0.30783(15) 0.0362(17) Uani 1 1 d . U . . .
H151 H 0.264651 0.611548 0.301881 0.043 Uiso 1 1 calc R U . . .
C152 C 0.3239(2) 0.6253(4) 0.32574(14) 0.0291(15) Uani 1 1 d . U . . .
H152 H 0.316215 0.670284 0.331894 0.035 Uiso 1 1 calc R U . . .
C153 C 0.3924(2) 0.8364(3) 0.33663(11) 0.0142(11) Uani 1 1 d . U . . .
C154 C 0.3493(2) 0.8179(3) 0.32025(11) 0.0166(11) Uani 1 1 d . U . . .
C155 C 0.3519(2) 0.8065(4) 0.29479(12) 0.0236(13) Uani 1 1 d . U . . .
H155 H 0.380767 0.809264 0.288267 0.028 Uiso 1 1 calc R U . . .
C156 C 0.3115(3) 0.7910(4) 0.27910(14) 0.0323(16) Uani 1 1 d . U . . .
H156 H 0.313350 0.782606 0.262060 0.039 Uiso 1 1 calc R U . . .
C157 C 0.2685(2) 0.7878(4) 0.28853(14) 0.0323(16) Uani 1 1 d . U . . .
H157 H 0.241279 0.778559 0.277791 0.039 Uiso 1 1 calc R U . . .
C158 C 0.2657(2) 0.7983(4) 0.31403(14) 0.0311(15) Uani 1 1 d . U . . .
H158 H 0.236630 0.795269 0.320383 0.037 Uiso 1 1 calc R U . . .
C159 C 0.3059(2) 0.8135(4) 0.33016(13) 0.0231(13) Uani 1 1 d . U . . .
H159 H 0.304001 0.820559 0.347263 0.028 Uiso 1 1 calc R U . . .
C160 C 0.4471(2) 1.0287(3) 0.29232(11) 0.0175(11) Uani 1 1 d . U . . .
C161 C 0.4110(2) 1.0405(3) 0.27031(12) 0.0192(12) Uani 1 1 d . U . . .
C162 C 0.4202(3) 1.0869(4) 0.25096(13) 0.0280(14) Uani 1 1 d . U . . .
H162 H 0.448631 1.111717 0.251898 0.034 Uiso 1 1 calc R U . . .
C163 C 0.3871(3) 1.0965(4) 0.23027(13) 0.0326(16) Uani 1 1 d . U . . .
H163 H 0.393537 1.126789 0.217176 0.039 Uiso 1 1 calc R U . . .
C164 C 0.3440(3) 1.0606(5) 0.22923(14) 0.0386(17) Uani 1 1 d . U . . .
H164 H 0.321412 1.067487 0.215567 0.046 Uiso 1 1 calc R U . . .
C165 C 0.3350(3) 1.0149(5) 0.24842(15) 0.0370(17) Uani 1 1 d . U . . .
H165 H 0.306335 0.990642 0.247511 0.044 Uiso 1 1 calc R U . . .
C166 C 0.3678(2) 1.0044(4) 0.26902(14) 0.0280(14) Uani 1 1 d . U . . .
H166 H 0.361275 0.973537 0.281935 0.034 Uiso 1 1 calc R U . . .
C167 C 0.3513(2) 1.0308(3) 0.35147(12) 0.0209(12) Uani 1 1 d . U . . .
C168 C 0.3086(2) 1.0465(4) 0.33351(13) 0.0261(14) Uani 1 1 d . U . . .
C169 C 0.3083(4) 1.1015(5) 0.31652(19) 0.054(2) Uani 1 1 d . U . . .
H169 H 0.335028 1.130067 0.316200 0.065 Uiso 1 1 calc R U . . .
C170 C 0.2688(4) 1.1159(7) 0.2997(2) 0.067(3) Uani 1 1 d . U . . .
H170 H 0.269005 1.154463 0.288511 0.081 Uiso 1 1 calc R U . . .
C171 C 0.2309(4) 1.0742(6) 0.2996(2) 0.062(3) Uani 1 1 d . U . . .
H171 H 0.204256 1.084189 0.288515 0.075 Uiso 1 1 calc R U . . .
C172 C 0.2307(4) 1.0172(6) 0.3156(3) 0.074(3) Uani 1 1 d . U . . .
H172 H 0.204595 0.986920 0.314693 0.089 Uiso 1 1 calc R U . . .
C173 C 0.2690(3) 1.0037(5) 0.3332(2) 0.055(2) Uani 1 1 d . U . . .
H173 H 0.267929 0.966071 0.344657 0.065 Uiso 1 1 calc R U . . .
C174 C 0.5281(2) 1.2561(3) 0.31731(12) 0.0211(12) Uani 1 1 d . U . . .
C175 C 0.5005(2) 1.3100(4) 0.30078(14) 0.0259(14) Uani 1 1 d . U . . .
C176 C 0.4734(3) 1.2859(4) 0.27907(17) 0.043(2) Uani 1 1 d . U . . .
H176 H 0.471717 1.236916 0.275227 0.052 Uiso 1 1 calc R U . . .
C177 C 0.4491(4) 1.3358(6) 0.2634(2) 0.070(3) Uani 1 1 d . U . . .
H177 H 0.432379 1.320905 0.248364 0.084 Uiso 1 1 calc R U . . .
C178 C 0.4499(4) 1.4097(5) 0.2703(2) 0.065(3) Uani 1 1 d . U . . .
H178 H 0.432282 1.443024 0.260189 0.078 Uiso 1 1 calc R U . . .
C179 C 0.4759(3) 1.4317(4) 0.2913(2) 0.049(2) Uani 1 1 d . U . . .
H179 H 0.476801 1.480485 0.295420 0.058 Uiso 1 1 calc R U . . .
C180 C 0.5015(3) 1.3824(4) 0.30702(16) 0.0354(17) Uani 1 1 d . U . . .
H180 H 0.519193 1.398136 0.321626 0.043 Uiso 1 1 calc R U . . .
C181 C 0.5915(2) 1.2344(3) 0.40488(12) 0.0216(12) Uani 1 1 d . U . . .
C182 C 0.5920(3) 1.2856(4) 0.42647(13) 0.0303(15) Uani 1 1 d . U . . .
C183 C 0.5782(4) 1.2636(5) 0.44962(15) 0.049(2) Uani 1 1 d . U . . .
H183 H 0.569200 1.216093 0.452045 0.058 Uiso 1 1 calc R U . . .
C184 C 0.5783(4) 1.3137(6) 0.46896(19) 0.068(3) Uani 1 1 d . U . . .
H184 H 0.571551 1.298954 0.484828 0.082 Uiso 1 1 calc R U . . .
C185 C 0.5885(5) 1.3862(5) 0.46474(18) 0.070(3) Uani 1 1 d . U . . .
H185 H 0.583929 1.420884 0.476835 0.084 Uiso 1 1 calc R U . . .
C186 C 0.6050(4) 1.4054(5) 0.44287(17) 0.055(3) Uani 1 1 d . U . . .
H186 H 0.614717 1.452733 0.440746 0.066 Uiso 1 1 calc R U . . .
C187 C 0.6078(3) 1.3563(4) 0.42365(14) 0.0366(18) Uani 1 1 d . U . . .
H187 H 0.620005 1.370187 0.408926 0.044 Uiso 1 1 calc R U . . .
C188 C 0.4429(2) 1.1822(4) 0.41035(14) 0.0300(15) Uani 1 1 d . U . . .
C189 C 0.4330(3) 1.2608(4) 0.41394(16) 0.0366(17) Uani 1 1 d . U . . .
C190 C 0.4026(3) 1.2973(5) 0.39709(19) 0.0439(19) Uani 1 1 d . U . . .
H190 H 0.385809 1.272046 0.383990 0.053 Uiso 1 1 calc R U . . .
C191 C 0.3958(3) 1.3723(6) 0.3991(3) 0.066(3) Uani 1 1 d . U . . .
H191 H 0.374958 1.397585 0.387702 0.080 Uiso 1 1 calc R U . . .
C192 C 0.4227(3) 1.4065(5) 0.4194(2) 0.055(2) Uani 1 1 d . U . . .
H192 H 0.418623 1.455848 0.421448 0.066 Uiso 1 1 calc R U . . .
C193 C 0.4542(4) 1.3717(5) 0.4361(2) 0.054(2) Uani 1 1 d . U . . .
H193 H 0.472289 1.396678 0.448773 0.065 Uiso 1 1 calc R U . . .
C194 C 0.4583(4) 1.2978(5) 0.43347(18) 0.050(2) Uani 1 1 d . U . . .
H194 H 0.478505 1.272382 0.445113 0.059 Uiso 1 1 calc R U . . .
C195 C 0.6795(5) 1.3356(8) 0.3614(3) 0.085(2) Uani 1 1 d . U . . .
C201 C 0.6831(4) 1.4089(4) 0.3713(2) 0.086(3) Uani 1 1 d G U . . .
C196 C 0.6453(3) 1.4503(5) 0.36101(17) 0.097(4) Uani 1 1 d G U . . .
H196 H 0.622906 1.430410 0.349068 0.117 Uiso 1 1 calc R U . . .
C197 C 0.6410(3) 1.5216(5) 0.36856(18) 0.084(3) Uani 1 1 d G U . . .
H197 H 0.615654 1.549367 0.361678 0.101 Uiso 1 1 calc R U . . .
C198 C 0.6745(4) 1.5514(4) 0.38641(19) 0.088(3) Uani 1 1 d G U . . .
H198 H 0.671544 1.599081 0.391462 0.105 Uiso 1 1 calc R U . . .
C199 C 0.7123(3) 1.5099(6) 0.39670(19) 0.121(5) Uani 1 1 d G U . . .
H199 H 0.734686 1.529837 0.408638 0.145 Uiso 1 1 calc R U . . .
C200 C 0.7166(3) 1.4386(6) 0.3891(2) 0.117(4) Uani 1 1 d G U . . .
H200 H 0.741939 1.410880 0.396028 0.140 Uiso 1 1 calc R U . . .
C202 C 0.6797(2) 1.1145(3) 0.38098(11) 0.0195(12) Uani 1 1 d . U . . .
C203 C 0.7278(2) 1.0880(4) 0.39020(12) 0.0225(13) Uani 1 1 d . U . . .
C205 C 0.7677(3) 1.1245(4) 0.38456(16) 0.0365(17) Uani 1 1 d . U . . .
H205 H 0.764822 1.164477 0.373968 0.044 Uiso 1 1 calc R U . . .
C206 C 0.8120(3) 1.1013(5) 0.3947(2) 0.049(2) Uani 1 1 d . U . . .
H206 H 0.838771 1.126493 0.391311 0.059 Uiso 1 1 calc R U . . .
C207 C 0.8163(3) 1.0402(5) 0.4101(2) 0.056(3) Uani 1 1 d . U . . .
H207 H 0.845754 1.025744 0.417586 0.067 Uiso 1 1 calc R U . . .
C208 C 0.7765(3) 1.0016(5) 0.4142(2) 0.053(2) Uani 1 1 d . U . . .
H208 H 0.779576 0.958506 0.423179 0.064 Uiso 1 1 calc R U . . .
C209 C 0.7328(3) 1.0257(4) 0.40517(15) 0.0358(17) Uani 1 1 d . U . . .
H209 H 0.706135 1.000684 0.408964 0.043 Uiso 1 1 calc R U . . .
C210 C 0.5866(2) 1.0585(4) 0.44675(12) 0.0237(13) Uani 1 1 d . U . . .
C211 C 0.6288(3) 1.0655(7) 0.46610(17) 0.0601(13) Uani 1 1 d . U . . .
C212 C 0.6724(3) 1.0652(7) 0.45933(18) 0.0602(13) Uani 1 1 d . U . . .
H212 H 0.676521 1.064050 0.442289 0.072 Uiso 1 1 calc R U . . .
C213 C 0.7125(4) 1.0667(7) 0.47716(18) 0.0622(13) Uani 1 1 d . U . . .
H213 H 0.742638 1.067596 0.472096 0.075 Uiso 1 1 calc R U . . .
C214 C 0.7057(4) 1.0668(7) 0.50235(18) 0.0644(13) Uani 1 1 d . U . . .
H214 H 0.731441 1.068097 0.514577 0.077 Uiso 1 1 calc R U . . .
C215 C 0.6612(4) 1.0650(7) 0.50921(19) 0.0648(13) Uani 1 1 d . U . . .
H215 H 0.656835 1.063155 0.526201 0.078 Uiso 1 1 calc R U . . .
C216 C 0.6219(4) 1.0658(7) 0.49112(18) 0.0629(13) Uani 1 1 d . U . . .
H216 H 0.591601 1.066493 0.496014 0.075 Uiso 1 1 calc R U . . .
C217 C 0.5890(2) 0.8602(4) 0.46262(12) 0.0235(13) Uani 1 1 d . U . . .
C218 C 0.6200(4) 0.8364(6) 0.48545(19) 0.0671(15) Uani 1 1 d . U . . .
C219 C 0.6650(4) 0.8643(6) 0.49027(19) 0.0681(15) Uani 1 1 d . U . . .
H219 H 0.675888 0.898443 0.479488 0.082 Uiso 1 1 calc R U . . .
C220 C 0.6937(4) 0.8412(7) 0.5112(2) 0.0702(15) Uani 1 1 d . U . . .
H220 H 0.722527 0.863513 0.515657 0.084 Uiso 1 1 calc R U . . .
C221 C 0.6790(4) 0.7840(7) 0.5256(2) 0.0712(15) Uani 1 1 d . U . . .
H221 H 0.698885 0.767082 0.539284 0.085 Uiso 1 1 calc R U . . .
C222 C 0.6374(4) 0.7540(7) 0.5200(2) 0.0709(15) Uani 1 1 d . U . . .
H222 H 0.628930 0.713799 0.528950 0.085 Uiso 1 1 calc R U . . .
C223 C 0.6053(4) 0.7827(7) 0.50039(19) 0.0691(15) Uani 1 1 d . U . . .
H223 H 0.574643 0.765153 0.497711 0.083 Uiso 1 1 calc R U . . .
C224 C 0.3474(2) 0.8327(3) 0.41279(11) 0.0179(11) Uani 1 1 d . U . . .
C225 C 0.3063(2) 0.8300(4) 0.42821(12) 0.0259(13) Uani 1 1 d . U . . .
C226 C 0.2830(3) 0.7652(4) 0.43015(14) 0.0312(15) Uani 1 1 d . U . . .
H226 H 0.294127 0.723666 0.422973 0.037 Uiso 1 1 calc R U . . .
C227 C 0.2428(3) 0.7618(5) 0.44281(16) 0.0447(19) Uani 1 1 d . U . . .
H227 H 0.226964 0.718151 0.443873 0.054 Uiso 1 1 calc R U . . .
C228 C 0.2263(3) 0.8232(6) 0.45382(19) 0.058(2) Uani 1 1 d . U . . .
H228 H 0.198429 0.821662 0.461405 0.069 Uiso 1 1 calc R U . . .
C229 C 0.2519(4) 0.8876(6) 0.4535(2) 0.066(3) Uani 1 1 d . U . . .
H229 H 0.242422 0.927990 0.461978 0.080 Uiso 1 1 calc R U . . .
C230 C 0.2914(3) 0.8913(5) 0.44036(19) 0.049(2) Uani 1 1 d . U . . .
H230 H 0.307814 0.934435 0.439686 0.058 Uiso 1 1 calc R U . . .
C232 C 0.4373(2) 0.9475(4) 0.46053(11) 0.0222(12) Uani 1 1 d . U . . .
C233 C 0.4000(2) 0.9405(4) 0.47800(13) 0.0296(15) Uani 1 1 d . U . . .
C234 C 0.3882(3) 0.8739(4) 0.48721(15) 0.0411(19) Uani 1 1 d . U . . .
H234 H 0.403111 0.832639 0.482104 0.049 Uiso 1 1 calc R U . . .
C235 C 0.3549(4) 0.8677(5) 0.50363(19) 0.056(2) Uani 1 1 d . U . . .
H235 H 0.347346 0.822697 0.509779 0.067 Uiso 1 1 calc R U . . .
C236 C 0.3325(4) 0.9297(6) 0.51110(19) 0.058(2) Uani 1 1 d . U . . .
H236 H 0.310092 0.926199 0.522483 0.070 Uiso 1 1 calc R U . . .
C237 C 0.3434(3) 0.9964(5) 0.50169(18) 0.051(2) Uani 1 1 d . U . . .
H237 H 0.327932 1.037440 0.506615 0.062 Uiso 1 1 calc R U . . .
C238 C 0.3768(3) 1.0027(4) 0.48509(15) 0.0384(17) Uani 1 1 d . U . . .
H238 H 0.383979 1.047608 0.478675 0.046 Uiso 1 1 calc R U . . .
C239 C 0.6179(2) 1.1224(3) 0.30473(11) 0.0177(11) Uani 1 1 d . U . . .
C240 C 0.6488(2) 1.1009(3) 0.28507(11) 0.0192(12) Uani 1 1 d . U . . .
C241 C 0.6540(2) 1.0286(4) 0.27880(13) 0.0250(13) Uani 1 1 d . U . . .
H241 H 0.638461 0.993146 0.287061 0.030 Uiso 1 1 calc R U . . .
C242 C 0.6822(3) 1.0093(4) 0.26037(14) 0.0320(16) Uani 1 1 d . U . . .
H242 H 0.685640 0.960942 0.256299 0.038 Uiso 1 1 calc R U . . .
C243 C 0.7051(2) 1.0618(4) 0.24804(14) 0.0330(16) Uani 1 1 d . U . . .
H243 H 0.723874 1.048763 0.235567 0.040 Uiso 1 1 calc R U . . .
C244 C 0.7003(2) 1.1338(4) 0.25416(14) 0.0301(15) Uani 1 1 d . U . . .
H244 H 0.715656 1.169076 0.245724 0.036 Uiso 1 1 calc R U . . .
C245 C 0.6725(2) 1.1533(4) 0.27295(13) 0.0240(13) Uani 1 1 d . U . . .
H245 H 0.669814 1.201562 0.277338 0.029 Uiso 1 1 calc R U . . .
C246 C 0.5489(2) 0.8709(3) 0.29805(11) 0.0153(11) Uani 1 1 d . U . . .
C247 C 0.5564(2) 0.8430(3) 0.27235(11) 0.0193(12) Uani 1 1 d . U . . .
C248 C 0.5186(3) 0.8159(4) 0.25667(12) 0.0266(14) Uani 1 1 d . U . . .
H248 H 0.488666 0.815162 0.262037 0.032 Uiso 1 1 calc R U . . .
C249 C 0.5255(3) 0.7899(4) 0.23291(13) 0.0360(17) Uani 1 1 d . U . . .
H249 H 0.500163 0.771895 0.222361 0.043 Uiso 1 1 calc R U . . .
C250 C 0.5701(3) 0.7908(4) 0.22500(13) 0.0357(16) Uani 1 1 d . U . . .
H250 H 0.574574 0.772012 0.209285 0.043 Uiso 1 1 calc R U . . .
C251 C 0.6078(3) 0.8191(4) 0.23993(14) 0.0343(16) Uani 1 1 d . U . . .
H251 H 0.637275 0.821503 0.234051 0.041 Uiso 1 1 calc R U . . .
C253 C 0.6014(3) 0.8443(3) 0.26430(13) 0.0261(14) Uani 1 1 d . U . . .
H253 H 0.626878 0.861720 0.274886 0.031 Uiso 1 1 calc R U . . .
C254 C 0.6463(2) 0.8453(3) 0.38614(12) 0.0177(11) Uani 1 1 d . U . . .
C255 C 0.6913(2) 0.8068(4) 0.38264(13) 0.0254(13) Uani 1 1 d . U . . .
C256 C 0.6926(3) 0.7606(5) 0.36194(17) 0.045(2) Uani 1 1 d . U . . .
H256 H 0.665785 0.753442 0.350694 0.053 Uiso 1 1 calc R U . . .
C257 C 0.7344(3) 0.7257(6) 0.3585(2) 0.057(3) Uani 1 1 d . U . . .
H257 H 0.736154 0.696567 0.344475 0.068 Uiso 1 1 calc R U . . .
C258 C 0.7734(3) 0.7340(6) 0.3758(2) 0.059(3) Uani 1 1 d . U . . .
H258 H 0.801009 0.709260 0.373656 0.070 Uiso 1 1 calc R U . . .
C259 C 0.7716(3) 0.7791(5) 0.39640(18) 0.046(2) Uani 1 1 d . U . . .
H259 H 0.798284 0.784896 0.407813 0.055 Uiso 1 1 calc R U . . .
C260 C 0.7303(2) 0.8159(4) 0.40025(16) 0.0341(16) Uani 1 1 d . U . . .
H260 H 0.728872 0.845663 0.414183 0.041 Uiso 1 1 calc R U . . .
C268 C 0.6930(3) 0.9580(4) 0.34579(14) 0.0308(15) Uani 1 1 d . U . . .
C269 C 0.7438(3) 0.9481(6) 0.34541(19) 0.051(2) Uani 1 1 d . U . . .
H26A H 0.755869 0.986414 0.335812 0.076 Uiso 1 1 d R U . . .
H26B H 0.749479 0.902604 0.337712 0.076 Uiso 1 1 d R U . . .
H26C H 0.759329 0.948924 0.362282 0.076 Uiso 1 1 d R U . . .
C270 C 0.5056(3) 0.4527(4) 0.38436(13) 0.0288(14) Uani 1 1 d . U . . .
C271 C 0.5105(3) 0.3773(4) 0.37886(17) 0.0426(19) Uani 1 1 d . U . . .
H27A H 0.484523 0.360787 0.367371 0.064 Uiso 1 1 d R U . . .
H27B H 0.511533 0.350267 0.394251 0.064 Uiso 1 1 d R U . . .
H27C H 0.539393 0.370367 0.371471 0.064 Uiso 1 1 d R U . . .
N5 N 0.3193(4) 1.1745(7) 0.4548(2) 0.094(4) Uani 1 1 d . U . . .
C302 C 0.3383(4) 1.0874(6) 0.4201(2) 0.061(3) Uani 1 1 d . U . . .
H30A H 0.316271 1.093035 0.405305 0.092 Uiso 1 1 d R U . . .
H30B H 0.336701 1.038835 0.426225 0.092 Uiso 1 1 d R U . . .
H30C H 0.369561 1.097195 0.415955 0.092 Uiso 1 1 d R U . . .
C303 C 0.3276(3) 1.1369(6) 0.43948(19) 0.054(2) Uani 1 1 d . U . . .
N6 N 0.3147(5) 1.3073(7) 0.3189(3) 0.110(5) Uani 1 1 d . U . . .
C308 C 0.3978(5) 1.2516(9) 0.3266(4) 0.129(7) Uani 1 1 d . U . . .
H30D H 0.407913 1.231690 0.311473 0.194 Uiso 1 1 d R U . . .
H30E H 0.396163 1.213950 0.338833 0.194 Uiso 1 1 d R U . . .
H30F H 0.419773 1.287770 0.333223 0.194 Uiso 1 1 d R U . . .
C309 C 0.3524(5) 1.2832(7) 0.3231(3) 0.083(4) Uani 1 1 d . U . . .
N7 N 0.3722(4) 1.0155(7) 0.6382(2) 0.089(3) Uani 1 1 d . U . . .
C300 C 0.3409(5) 1.1415(8) 0.6227(3) 0.089(4) Uani 1 1 d . U . . .
H30G H 0.330021 1.138825 0.605112 0.133 Uiso 1 1 d R U . . .
H30H H 0.365471 1.176955 0.625332 0.133 Uiso 1 1 d R U . . .
H30I H 0.315211 1.154995 0.631992 0.133 Uiso 1 1 d R U . . .
C301 C 0.3588(4) 1.0697(5) 0.6308(2) 0.067(3) Uani 1 1 d . U . . .
N8 N 0.6880(7) 0.8681(9) 0.6837(4) 0.130(5) Uani 1 1 d . U . . .
C306 C 0.6066(7) 0.8088(11) 0.6834(4) 0.124(6) Uani 1 1 d . U . . .
H30J H 0.597261 0.782058 0.668316 0.186 Uiso 1 1 d R U . . .
H30K H 0.582711 0.843758 0.686046 0.186 Uiso 1 1 d R U . . .
H30L H 0.610401 0.776298 0.697506 0.186 Uiso 1 1 d R U . . .
C307 C 0.6496(8) 0.8408(10) 0.6836(5) 0.129(7) Uani 1 1 d . U . . .
N9 N 0.7554(6) 0.6349(9) 0.5730(3) 0.133(5) Uani 1 1 d . U . . .
C304 C 0.6746(5) 0.6507(10) 0.5917(4) 0.114(6) Uani 1 1 d . U . . .
H30M H 0.650466 0.620925 0.583104 0.171 Uiso 1 1 d R U . . .
H30N H 0.665466 0.700475 0.590014 0.171 Uiso 1 1 d R U . . .
H30O H 0.678956 0.637855 0.609184 0.171 Uiso 1 1 d R U . . .
C305 C 0.7177(7) 0.6436(10) 0.5816(3) 0.107(5) Uani 1 1 d . U . . .


_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
Co1 Ti10 3.0528(15) . ?
Co1 O1 2.085(6) . ?
Co1 O3 2.041(4) . ?
Co1 O7 2.144(4) . ?
Co1 O8 2.077(4) . ?
Co1 O9 2.032(6) . ?
Co1 O11 2.172(5) . ?
Co2 O33 2.039(5) . ?
Co2 O36 2.090(4) . ?
Co2 O38 2.151(5) . ?
Co2 O39 2.008(4) . ?
Co2 O45 2.141(4) . ?
Co2 O46 2.209(5) . ?
Co3 O36 2.112(4) . ?
Co3 O38 2.343(4) . ?
Co3 O40 1.995(5) . ?
Co3 O41 2.005(4) . ?
Co3 O44 2.073(4) . ?
Co3 N1 2.143(6) . ?
Co4 O13 2.066(5) . ?
Co4 O17 2.193(4) . ?
Co4 O18 2.034(5) . ?
Co4 O20 2.057(5) . ?
Co4 O22 2.060(5) . ?
Co4 O49 2.184(5) . ?
Co5 Ti12 2.8771(13) . ?
Co5 O6 2.103(4) . ?
Co5 O26 2.058(4) . ?
Co5 O27 2.030(4) . ?
Co5 O29 2.093(4) . ?
Co5 O48 2.176(4) . ?
Co5 N2 2.097(6) . ?
Ti9 Ti10 3.3545(17) . ?
Ti9 Ti15 3.3892(15) . ?
Ti9 O16 1.841(5) . ?
Ti9 O17 1.978(4) . ?
Ti9 O21 2.009(5) . ?
Ti9 O23 2.029(5) . ?
Ti9 O24 2.029(5) . ?
Ti9 O26 1.854(4) . ?
Ti10 Ti11 2.9616(16) . ?
Ti10 O5 1.995(4) . ?
Ti10 O7 2.102(5) . ?
Ti10 O10 2.026(5) . ?
Ti10 O11 1.848(4) . ?
Ti10 O14 2.100(5) . ?
Ti10 O16 1.801(5) . ?
Ti11 O5 1.966(4) . ?
Ti11 O7 1.748(4) . ?
Ti11 O15 2.060(5) . ?
Ti11 O32 2.014(5) . ?
Ti11 O45 1.901(4) . ?
Ti11 O46 2.135(4) . ?
Ti12 O5 1.926(4) . ?
Ti12 O25 2.110(4) . ?
Ti12 O26 1.886(4) . ?
Ti12 O28 2.031(4) . ?
Ti12 O47 2.054(4) . ?
Ti12 O48 1.804(4) . ?
Ti13 O29 2.257(4) . ?
Ti13 O31 2.023(4) . ?
Ti13 O36 1.703(4) . ?
Ti13 O42 2.037(4) . ?
Ti13 O43 2.001(4) . ?
Ti13 O48 1.917(4) . ?
Ti14 Ti16 2.8678(14) . ?
Ti14 O2 1.965(5) . ?
Ti14 O3 1.850(4) . ?
Ti14 O31 1.977(4) . ?
Ti14 O34 2.141(4) . ?
Ti14 O37 2.013(5) . ?
Ti14 O45 1.817(4) . ?
Ti15 Ti16 3.0970(15) . ?
Ti15 O4 2.198(4) . ?
Ti15 O6 1.924(4) . ?
Ti15 O11 1.894(4) . ?
Ti15 O12 1.996(4) . ?
Ti15 O17 1.776(4) . ?
Ti15 O19 2.042(4) . ?
Ti16 O3 1.896(4) . ?
Ti16 O4 2.090(4) . ?
Ti16 O6 1.830(4) . ?
Ti16 O30 2.123(4) . ?
Ti16 O31 1.880(4) . ?
Ti16 O35 2.027(4) . ?
O1 C112 1.248(11) . ?
O2 C112 1.280(11) . ?
O4 C1 1.332(7) . ?
O8 C1 1.224(8) . ?
O9 C261 1.235(11) . ?
O10 C261 1.284(10) . ?
O12 C15 1.278(8) . ?
O13 C15 1.235(9) . ?
O14 C99 1.275(9) . ?
O15 C99 1.258(9) . ?
O18 C22 1.243(8) . ?
O19 C22 1.275(8) . ?
O20 C36 1.254(9) . ?
O21 C36 1.269(9) . ?
O22 C29 1.238(8) . ?
O23 C29 1.301(8) . ?
O24 C106 1.269(8) . ?
O25 C106 1.244(8) . ?
O27 C43 1.263(7) . ?
O28 C43 1.276(7) . ?
O29 C79 1.292(7) . ?
O30 C79 1.253(7) . ?
O32 C92 1.261(9) . ?
O33 C92 1.252(9) . ?
O34 C8 1.265(8) . ?
O35 C8 1.278(8) . ?
O37 C57 1.251(8) . ?
O38 C57 1.282(8) . ?
O39 C65 1.246(8) . ?
O40 C65 1.234(8) . ?
O41 C72 1.252(7) . ?
O42 C72 1.284(7) . ?
O43 C50 1.264(7) . ?
O44 C50 1.253(7) . ?
O46 C86 1.279(7) . ?
O47 C86 1.256(7) . ?
O49 H49A 0.8823 . ?
O49 H49B 0.8812 . ?
N1 C119 1.148(10) . ?
N2 C122 1.187(11) . ?
C1 C2 1.477(8) . ?
C2 C3 1.367(10) . ?
C2 C7 1.400(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.399(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(13) . ?
C04F H04F 0.9300 . ?
C04F C46 1.386(10) . ?
C04F C47 1.385(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.354(13) . ?
C05L C106 1.501(8) . ?
C05L C107 1.383(11) . ?
C05L C111 1.396(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.485(8) . ?
C9 C10 1.392(10) . ?
C9 C14 1.393(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.364(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.361(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.490(9) . ?
C16 C17 1.410(12) . ?
C16 C21 1.385(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(19) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(18) . ?
C20 H20 0.9300 . ?
C20 C21 1.407(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.500(9) . ?
C23 C24 1.382(9) . ?
C23 C28 1.386(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.339(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.402(14) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.479(10) . ?
C30 C31 1.404(10) . ?
C30 C35 1.394(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.395(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.499(10) . ?
C37 C38 1.395(12) . ?
C37 C42 1.392(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.396(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.376(17) . ?
C40 H40 0.9300 . ?
C40 C41 1.392(17) . ?
C41 H41 0.9300 . ?
C41 C42 1.416(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.495(8) . ?
C44 C46 1.385(10) . ?
C44 C49 1.390(10) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.380(13) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.485(8) . ?
C51 C52 1.398(9) . ?
C51 C56 1.396(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.376(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.368(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.386(9) . ?
C56 H56 0.9300 . ?
C57 C64 1.485(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.398(10) . ?
C59 C64 1.382(10) . ?
C60 H60 0.9300 . ?
C60 C61 1.374(12) . ?
C61 H61 0.9300 . ?
C61 C62 1.366(12) . ?
C62 H62 0.9300 . ?
C62 C63 1.393(11) . ?
C63 H63 0.9300 . ?
C63 C64 1.397(9) . ?
C65 C66 1.526(9) . ?
C66 C67 1.382(10) . ?
C66 C71 1.376(10) . ?
C066 H066 0.9300 . ?
C066 C87 1.379(9) . ?
C066 C88 1.391(9) . ?
C67 H67 0.9300 . ?
C67 C68 1.401(10) . ?
C68 H68 0.9300 . ?
C68 C69 1.355(12) . ?
C69 H69 0.9300 . ?
C69 C70 1.401(12) . ?
C70 H70 0.9300 . ?
C70 C71 1.374(10) . ?
C71 H71 0.9300 . ?
C72 C73 1.480(9) . ?
C73 C74 1.400(9) . ?
C73 C78 1.402(10) . ?
C74 H74 0.9300 . ?
C74 C75 1.378(10) . ?
C75 H75 0.9300 . ?
C75 C76 1.394(12) . ?
C76 H76 0.9300 . ?
C76 C77 1.375(12) . ?
C77 H77 0.9300 . ?
C77 C78 1.379(10) . ?
C78 H78 0.9300 . ?
C79 C80 1.469(8) . ?
C80 C81 1.412(11) . ?
C80 C85 1.395(10) . ?
C81 H81 0.9300 . ?
C81 C82 1.395(11) . ?
C82 H82 0.9300 . ?
C82 C83 1.361(16) . ?
C83 H83 0.9300 . ?
C83 C84 1.403(17) . ?
C84 H84 0.9300 . ?
C84 C85 1.382(12) . ?
C85 H85 0.9300 . ?
C86 C87 1.485(8) . ?
C87 C91 1.392(9) . ?
C88 H88 0.9300 . ?
C88 C89 1.366(10) . ?
C89 H89 0.9300 . ?
C89 C90 1.384(10) . ?
C90 H90 0.9300 . ?
C90 C91 1.387(10) . ?
C91 H91 0.9300 . ?
C92 C93 1.507(9) . ?
C93 C94 1.379(13) . ?
C93 C98 1.373(13) . ?
C94 H94 0.9300 . ?
C94 C95 1.408(11) . ?
C95 H95 0.9300 . ?
C95 C96 1.332(17) . ?
C96 H96 0.9300 . ?
C96 C97 1.403(18) . ?
C97 H97 0.9300 . ?
C97 C98 1.429(13) . ?
C98 H98 0.9300 . ?
C99 C100 1.481(10) . ?
C100 C101 1.421(14) . ?
C100 C252 1.351(15) . ?
C101 H101 0.9300 . ?
C101 C102 1.402(14) . ?
C102 H102 0.9300 . ?
C102 C103 1.39(2) . ?
C103 H103 0.9300 . ?
C103 C104 1.34(2) . ?
C104 H104 0.9300 . ?
C104 C252 1.378(15) . ?
C107 H107 0.9300 . ?
C107 C108 1.400(10) . ?
C108 H108 0.9300 . ?
C108 C109 1.386(13) . ?
C109 H109 0.9300 . ?
C109 C110 1.370(12) . ?
C110 H110 0.9300 . ?
C110 C111 1.386(10) . ?
C111 H111 0.9300 . ?
C112 C113 1.517(11) . ?
C113 C114 1.3900 . ?
C113 C118 1.3900 . ?
C114 H114 0.9300 . ?
C114 C115 1.3900 . ?
C115 H115 0.9300 . ?
C115 C116 1.3900 . ?
C116 H116 0.9300 . ?
C116 C117 1.3900 . ?
C117 H117 0.9300 . ?
C117 C118 1.3900 . ?
C118 H118 0.9300 . ?
C119 C120 1.456(11) . ?
C120 H12A 0.9591 . ?
C120 H12B 0.9603 . ?
C120 H12C 0.9601 . ?
C121 H12D 0.9596 . ?
C121 H12E 0.9603 . ?
C121 H12F 0.9605 . ?
C121 C122 1.496(14) . ?
C252 H252 0.9300 . ?
C261 C262 1.494(13) . ?
C262 C263 1.49(2) . ?
C262 C267 1.31(2) . ?
C263 H263 0.9300 . ?
C263 C264 1.359(15) . ?
C264 H264 0.9300 . ?
C264 C265 1.38(2) . ?
C265 H265 0.9300 . ?
C265 C266 1.35(2) . ?
C266 H266 0.9300 . ?
C266 C267 1.485(15) . ?
C267 H267 0.9300 . ?
Co6 Ti8 2.8901(12) . ?
Co6 O50 2.062(4) . ?
Co6 O61 2.180(4) . ?
Co6 O62 2.096(4) . ?
Co6 O67 2.033(4) . ?
Co6 O94 2.095(4) . ?
Co6 N4 2.112(5) . ?
Co7 O69 2.031(4) . ?
Co7 O71 2.082(5) . ?
Co7 O72 2.188(5) . ?
Co7 O74 2.094(5) . ?
Co7 O76 2.040(5) . ?
Co7 O78 2.177(4) . ?
Co8 Ti2 3.0636(14) . ?
Co8 O80 2.031(5) . ?
Co8 O81 2.130(4) . ?
Co8 O82 2.116(5) . ?
Co8 O84 2.033(4) . ?
Co8 O86 2.050(4) . ?
Co8 O96 2.180(4) . ?
Co9 O55 1.987(5) . ?
Co9 O56 2.105(4) . ?
Co9 O58 2.022(4) . ?
Co9 O60 2.069(4) . ?
Co9 N3 2.133(6) . ?
Co10 O51 2.134(4) . ?
Co10 O54 2.011(4) . ?
Co10 O56 2.105(4) . ?
Co10 O65 2.202(4) . ?
Co10 O91 2.056(4) . ?
Co10 O92 2.123(4) . ?
Ti1 Ti3 3.3845(14) . ?
Ti1 Ti4 3.1113(14) . ?
Ti1 O75 2.032(4) . ?
Ti1 O77 2.005(5) . ?
Ti1 O78 1.782(4) . ?
Ti1 O81 1.881(4) . ?
Ti1 O83 2.236(4) . ?
Ti1 O94 1.927(4) . ?
Ti2 Ti3 3.3521(15) . ?
Ti2 Ti6 2.9662(15) . ?
Ti2 O79 2.013(5) . ?
Ti2 O81 1.858(4) . ?
Ti2 O96 2.127(4) . ?
Ti2 O97 2.091(5) . ?
Ti2 O98 1.796(4) . ?
Ti2 O99 1.980(4) . ?
Ti3 O50 1.844(4) . ?
Ti3 O68 2.036(4) . ?
Ti3 O70 2.013(4) . ?
Ti3 O78 1.977(4) . ?
Ti3 O90 2.036(4) . ?
Ti3 O98 1.842(4) . ?
Ti4 Ti20 2.8799(14) . ?
Ti4 O52 1.875(4) . ?
Ti4 O63 2.135(4) . ?
Ti4 O83 2.079(4) . ?
Ti4 O86 1.867(4) . ?
Ti4 O88 2.029(4) . ?
Ti4 O94 1.831(4) . ?
Ti6 O51 1.908(4) . ?
Ti6 O53 2.005(4) . ?
Ti6 O65 2.156(4) . ?
Ti6 O95 2.057(4) . ?
Ti6 O96 1.738(4) . ?
Ti6 O99 1.983(4) . ?
Ti7 O52 2.020(4) . ?
Ti7 O56 1.713(4) . ?
Ti7 O57 2.042(4) . ?
Ti7 O59 1.976(4) . ?
Ti7 O61 1.918(4) . ?
Ti7 O62 2.272(4) . ?
Ti8 O50 1.890(4) . ?
Ti8 O61 1.796(4) . ?
Ti8 O64 2.041(4) . ?
Ti8 O66 2.038(4) . ?
Ti8 O89 2.091(4) . ?
Ti8 O99 1.932(4) . ?
Ti20 O51 1.812(4) . ?
Ti20 O52 1.986(4) . ?
Ti20 O85 1.981(4) . ?
Ti20 O86 1.855(4) . ?
Ti20 O87 2.129(4) . ?
Ti20 O93 2.008(4) . ?
O53 C224 1.293(8) . ?
O54 C146 1.244(8) . ?
O55 C146 1.253(8) . ?
O57 C130 1.276(7) . ?
O58 C130 1.245(8) . ?
O59 C137 1.299(7) . ?
O60 C137 1.243(8) . ?
O62 C254 1.283(7) . ?
O63 C254 1.249(8) . ?
O64 C153 1.257(7) . ?
O65 C153 1.274(7) . ?
O66 C246 1.261(7) . ?
O67 C246 1.258(7) . ?
O68 C239 1.260(7) . ?
O69 C239 1.248(7) . ?
O70 C174 1.266(8) . ?
O71 C174 1.246(8) . ?
O72 C195 1.154(15) . ?
O73 C195 1.428(16) . ?
O74 C202 1.251(8) . ?
O75 C202 1.269(7) . ?
O76 C181 1.252(8) . ?
O77 C181 1.273(8) . ?
O79 C188 1.296(9) . ?
O80 C188 1.231(10) . ?
O82 C210 1.236(9) . ?
O83 C210 1.294(8) . ?
O84 C232 1.249(8) . ?
O85 C232 1.279(8) . ?
O87 C217 1.262(8) . ?
O88 C217 1.281(8) . ?
O89 C160 1.258(7) . ?
O90 C160 1.270(8) . ?
O91 C224 1.248(8) . ?
O92 C123 1.257(7) . ?
O93 C123 1.274(7) . ?
O95 C167 1.263(8) . ?
O97 C167 1.264(8) . ?
N3 C270 1.129(9) . ?
N4 C268 1.162(9) . ?
C123 C124 1.487(8) . ?
C124 C125 1.389(9) . ?
C124 C129 1.367(9) . ?
C125 H125 0.9300 . ?
C125 C126 1.387(10) . ?
C126 H126 0.9300 . ?
C126 C127 1.377(12) . ?
C127 H127 0.9300 . ?
C127 C128 1.391(13) . ?
C128 H128 0.9300 . ?
C128 C129 1.395(10) . ?
C129 H129 0.9300 . ?
C130 C131 1.490(9) . ?
C131 C132 1.391(10) . ?
C131 C136 1.382(11) . ?
C132 H132 0.9300 . ?
C132 C133 1.388(10) . ?
C133 H133 0.9300 . ?
C133 C134 1.377(13) . ?
C134 H134 0.9300 . ?
C134 C135 1.392(13) . ?
C135 H135 0.9300 . ?
C135 C136 1.378(11) . ?
C136 H136 0.9300 . ?
C137 C138 1.494(8) . ?
C138 C141 1.387(9) . ?
C138 C145 1.379(9) . ?
C141 H141 0.9300 . ?
C141 C142 1.405(9) . ?
C142 H142 0.9300 . ?
C142 C143 1.370(10) . ?
C143 H143 0.9300 . ?
C143 C144 1.399(10) . ?
C144 H144 0.9300 . ?
C144 C145 1.379(9) . ?
C145 H145 0.9300 . ?
C146 C147 1.496(9) . ?
C147 C148 1.397(10) . ?
C147 C152 1.405(10) . ?
C148 H148 0.9300 . ?
C148 C149 1.390(10) . ?
C149 H149 0.9300 . ?
C149 C150 1.398(12) . ?
C150 H150 0.9300 . ?
C150 C151 1.354(12) . ?
C151 H151 0.9300 . ?
C151 C152 1.394(9) . ?
C152 H152 0.9300 . ?
C153 C154 1.471(8) . ?
C154 C155 1.385(9) . ?
C154 C159 1.402(9) . ?
C155 H155 0.9300 . ?
C155 C156 1.382(9) . ?
C156 H156 0.9300 . ?
C156 C157 1.377(10) . ?
C157 H157 0.9300 . ?
C157 C158 1.386(11) . ?
C158 H158 0.9300 . ?
C158 C159 1.388(9) . ?
C159 H159 0.9300 . ?
C160 C161 1.495(8) . ?
C161 C162 1.390(9) . ?
C161 C166 1.398(9) . ?
C162 H162 0.9300 . ?
C162 C163 1.387(10) . ?
C163 H163 0.9300 . ?
C163 C164 1.393(12) . ?
C164 H164 0.9300 . ?
C164 C165 1.374(12) . ?
C165 H165 0.9300 . ?
C165 C166 1.381(10) . ?
C166 H166 0.9300 . ?
C167 C168 1.495(9) . ?
C168 C169 1.364(11) . ?
C168 C173 1.381(12) . ?
C169 H169 0.9300 . ?
C169 C170 1.390(13) . ?
C170 H170 0.9300 . ?
C170 C171 1.331(16) . ?
C171 H171 0.9300 . ?
C171 C172 1.358(16) . ?
C172 H172 0.9300 . ?
C172 C173 1.386(13) . ?
C173 H173 0.9300 . ?
C174 C175 1.500(9) . ?
C175 C176 1.397(11) . ?
C175 C180 1.380(10) . ?
C176 H176 0.9300 . ?
C176 C177 1.384(12) . ?
C177 H177 0.9300 . ?
C177 C178 1.417(15) . ?
C178 H178 0.9300 . ?
C178 C179 1.341(15) . ?
C179 H179 0.9300 . ?
C179 C180 1.395(11) . ?
C180 H180 0.9300 . ?
C181 C182 1.492(9) . ?
C182 C183 1.397(10) . ?
C182 C187 1.398(10) . ?
C183 H183 0.9300 . ?
C183 C184 1.389(12) . ?
C184 H184 0.9300 . ?
C184 C185 1.397(14) . ?
C185 H185 0.9300 . ?
C185 C186 1.352(14) . ?
C186 H186 0.9300 . ?
C186 C187 1.379(11) . ?
C187 H187 0.9300 . ?
C188 C189 1.498(9) . ?
C189 C190 1.363(12) . ?
C189 C194 1.385(12) . ?
C190 H190 0.9300 . ?
C190 C191 1.408(13) . ?
C191 H191 0.9300 . ?
C191 C192 1.411(16) . ?
C192 H192 0.9300 . ?
C192 C193 1.360(15) . ?
C193 H193 0.9300 . ?
C193 C194 1.382(12) . ?
C194 H194 0.9300 . ?
C195 C201 1.458(16) . ?
C201 C196 1.3900 . ?
C201 C200 1.3900 . ?
C196 H196 0.9300 . ?
C196 C197 1.3900 . ?
C197 H197 0.9300 . ?
C197 C198 1.3900 . ?
C198 H198 0.9300 . ?
C198 C199 1.3900 . ?
C199 H199 0.9300 . ?
C199 C200 1.3900 . ?
C200 H200 0.9300 . ?
C202 C203 1.492(9) . ?
C203 C205 1.384(9) . ?
C203 C209 1.403(10) . ?
C205 H205 0.9300 . ?
C205 C206 1.391(12) . ?
C206 H206 0.9300 . ?
C206 C207 1.396(14) . ?
C207 H207 0.9300 . ?
C207 C208 1.378(12) . ?
C208 H208 0.9300 . ?
C208 C209 1.366(11) . ?
C209 H209 0.9300 . ?
C210 C211 1.508(11) . ?
C211 C212 1.332(14) . ?
C211 C216 1.371(13) . ?
C212 H212 0.9300 . ?
C212 C213 1.408(12) . ?
C213 H213 0.9300 . ?
C213 C214 1.379(14) . ?
C214 H214 0.9300 . ?
C214 C215 1.357(15) . ?
C215 H215 0.9300 . ?
C215 C216 1.401(13) . ?
C216 H216 0.9300 . ?
C217 C218 1.496(10) . ?
C218 C219 1.383(13) . ?
C218 C223 1.369(13) . ?
C219 H219 0.9300 . ?
C219 C220 1.380(12) . ?
C220 H220 0.9300 . ?
C220 C221 1.399(13) . ?
C221 H221 0.9300 . ?
C221 C222 1.318(14) . ?
C222 H222 0.9300 . ?
C222 C223 1.418(12) . ?
C223 H223 0.9300 . ?
C224 C225 1.503(8) . ?
C225 C226 1.383(10) . ?
C225 C230 1.396(11) . ?
C226 H226 0.9300 . ?
C226 C227 1.393(10) . ?
C227 H227 0.9300 . ?
C227 C228 1.387(14) . ?
C228 H228 0.9300 . ?
C228 C229 1.400(16) . ?
C229 H229 0.9300 . ?
C229 C230 1.390(12) . ?
C230 H230 0.9300 . ?
C232 C233 1.493(8) . ?
C233 C234 1.384(10) . ?
C233 C238 1.401(11) . ?
C234 H234 0.9300 . ?
C234 C235 1.363(11) . ?
C235 H235 0.9300 . ?
C235 C236 1.394(14) . ?
C236 H236 0.9300 . ?
C236 C237 1.382(14) . ?
C237 H237 0.9300 . ?
C237 C238 1.375(10) . ?
C238 H238 0.9300 . ?
C239 C240 1.496(8) . ?
C240 C241 1.392(9) . ?
C240 C245 1.381(9) . ?
C241 H241 0.9300 . ?
C241 C242 1.382(10) . ?
C242 H242 0.9300 . ?
C242 C243 1.378(11) . ?
C243 H243 0.9300 . ?
C243 C244 1.383(11) . ?
C244 H244 0.9300 . ?
C244 C245 1.392(9) . ?
C245 H245 0.9300 . ?
C246 C247 1.502(8) . ?
C247 C248 1.386(9) . ?
C247 C253 1.398(9) . ?
C248 H248 0.9300 . ?
C248 C249 1.390(9) . ?
C249 H249 0.9300 . ?
C249 C250 1.382(12) . ?
C250 H250 0.9300 . ?
C250 C251 1.373(12) . ?
C251 H251 0.9300 . ?
C251 C253 1.413(9) . ?
C253 H253 0.9300 . ?
C254 C255 1.499(9) . ?
C255 C256 1.402(11) . ?
C255 C260 1.387(10) . ?
C256 H256 0.9300 . ?
C256 C257 1.387(11) . ?
C257 H257 0.9300 . ?
C257 C258 1.376(13) . ?
C258 H258 0.9300 . ?
C258 C259 1.386(14) . ?
C259 H259 0.9300 . ?
C259 C260 1.397(11) . ?
C260 H260 0.9300 . ?
C268 C269 1.463(11) . ?
C269 H26A 0.9598 . ?
C269 H26B 0.9597 . ?
C269 H26C 0.9606 . ?
C270 C271 1.439(11) . ?
C271 H27A 0.9605 . ?
C271 H27B 0.9597 . ?
C271 H27C 0.9596 . ?
N5 C303 1.118(13) . ?
C302 H30A 0.9598 . ?
C302 H30B 0.9603 . ?
C302 H30C 0.9599 . ?
C302 C303 1.440(13) . ?
N6 C309 1.164(18) . ?
C308 H30D 0.9596 . ?
C308 H30E 0.9606 . ?
C308 H30F 0.9603 . ?
C308 C309 1.42(2) . ?
N7 C301 1.129(15) . ?
C300 H30G 0.9597 . ?
C300 H30H 0.9599 . ?
C300 H30I 0.9602 . ?
C300 C301 1.474(17) . ?
N8 C307 1.20(2) . ?
C306 H30J 0.9602 . ?
C306 H30K 0.9602 . ?
C306 H30L 0.9599 . ?
C306 C307 1.36(3) . ?
N9 C305 1.22(2) . ?
C304 H30M 0.9599 . ?
C304 H30N 0.9602 . ?
C304 H30O 0.9599 . ?
C304 C305 1.40(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 Ti10 126.81(15) . . ?
O1 Co1 O7 84.48(19) . . ?
O1 Co1 O11 162.59(18) . . ?
O3 Co1 Ti10 100.30(12) . . ?
O3 Co1 O1 92.8(2) . . ?
O3 Co1 O7 94.68(16) . . ?
O3 Co1 O8 84.56(18) . . ?
O3 Co1 O11 86.81(16) . . ?
O7 Co1 Ti10 43.49(13) . . ?
O7 Co1 O11 78.21(17) . . ?
O8 Co1 Ti10 133.17(14) . . ?
O8 Co1 O1 99.05(19) . . ?
O8 Co1 O7 176.41(18) . . ?
O8 Co1 O11 98.24(17) . . ?
O9 Co1 Ti10 80.23(17) . . ?
O9 Co1 O1 92.6(2) . . ?
O9 Co1 O3 172.8(2) . . ?
O9 Co1 O7 90.64(19) . . ?
O9 Co1 O8 89.8(2) . . ?
O9 Co1 O11 89.5(2) . . ?
O11 Co1 Ti10 36.76(11) . . ?
O33 Co2 O36 162.61(19) . . ?
O33 Co2 O38 88.94(19) . . ?
O33 Co2 O45 87.28(17) . . ?
O33 Co2 O46 86.86(19) . . ?
O36 Co2 O38 79.17(16) . . ?
O36 Co2 O45 85.81(16) . . ?
O36 Co2 O46 106.48(16) . . ?
O38 Co2 O46 171.52(16) . . ?
O39 Co2 O33 95.21(19) . . ?
O39 Co2 O36 97.67(18) . . ?
O39 Co2 O38 91.26(18) . . ?
O39 Co2 O45 155.61(18) . . ?
O39 Co2 O46 81.80(18) . . ?
O45 Co2 O38 113.07(16) . . ?
O45 Co2 O46 74.10(16) . . ?
O36 Co3 O38 74.48(16) . . ?
O36 Co3 N1 179.0(2) . . ?
O40 Co3 O36 97.68(18) . . ?
O40 Co3 O38 91.13(18) . . ?
O40 Co3 O41 166.97(19) . . ?
O40 Co3 O44 90.70(19) . . ?
O40 Co3 N1 82.5(2) . . ?
O41 Co3 O36 92.76(17) . . ?
O41 Co3 O38 84.15(17) . . ?
O41 Co3 O44 96.62(18) . . ?
O41 Co3 N1 86.9(2) . . ?
O44 Co3 O36 92.53(16) . . ?
O44 Co3 O38 167.01(17) . . ?
O44 Co3 N1 88.5(2) . . ?
N1 Co3 O38 104.5(2) . . ?
O13 Co4 O17 93.53(18) . . ?
O13 Co4 O49 84.2(2) . . ?
O18 Co4 O13 92.6(2) . . ?
O18 Co4 O17 93.15(18) . . ?
O18 Co4 O20 169.5(2) . . ?
O18 Co4 O22 87.2(2) . . ?
O18 Co4 O49 82.8(2) . . ?
O20 Co4 O13 87.5(2) . . ?
O20 Co4 O17 97.34(19) . . ?
O20 Co4 O22 91.2(2) . . ?
O20 Co4 O49 86.7(2) . . ?
O22 Co4 O13 172.3(2) . . ?
O22 Co4 O17 94.17(17) . . ?
O22 Co4 O49 88.1(2) . . ?
O49 Co4 O17 175.3(2) . . ?
O6 Co5 Ti12 94.79(11) . . ?
O6 Co5 O48 90.11(15) . . ?
O26 Co5 Ti12 40.85(12) . . ?
O26 Co5 O6 85.16(17) . . ?
O26 Co5 O29 154.57(16) . . ?
O26 Co5 O48 78.36(16) . . ?
O26 Co5 N2 114.8(2) . . ?
O27 Co5 Ti12 82.10(12) . . ?
O27 Co5 O6 174.81(18) . . ?
O27 Co5 O26 89.79(17) . . ?
O27 Co5 O29 97.84(17) . . ?
O27 Co5 O48 90.03(16) . . ?
O27 Co5 N2 87.60(19) . . ?
O29 Co5 Ti12 116.09(11) . . ?
O29 Co5 O6 87.25(16) . . ?
O29 Co5 O48 77.42(15) . . ?
O29 Co5 N2 89.9(2) . . ?
O48 Co5 Ti12 38.79(11) . . ?
N2 Co5 Ti12 153.08(18) . . ?
N2 Co5 O6 93.43(19) . . ?
N2 Co5 O48 166.6(2) . . ?
Ti10 Ti9 Ti15 62.13(3) . . ?
O16 Ti9 Ti10 22.65(14) . . ?
O16 Ti9 Ti15 78.43(14) . . ?
O16 Ti9 O17 91.21(19) . . ?
O16 Ti9 O21 91.5(2) . . ?
O16 Ti9 O23 177.3(2) . . ?
O16 Ti9 O24 90.6(2) . . ?
O16 Ti9 O26 94.4(2) . . ?
O17 Ti9 Ti10 80.74(13) . . ?
O17 Ti9 Ti15 24.06(12) . . ?
O17 Ti9 O21 94.25(19) . . ?
O17 Ti9 O23 88.14(19) . . ?
O17 Ti9 O24 175.55(19) . . ?
O21 Ti9 Ti10 112.17(17) . . ?
O21 Ti9 Ti15 114.60(15) . . ?
O21 Ti9 O23 85.9(2) . . ?
O21 Ti9 O24 81.6(2) . . ?
O23 Ti9 Ti10 159.29(14) . . ?
O23 Ti9 Ti15 101.87(14) . . ?
O23 Ti9 O24 89.8(2) . . ?
O24 Ti9 Ti10 102.37(15) . . ?
O24 Ti9 Ti15 160.33(14) . . ?
O26 Ti9 Ti10 75.09(14) . . ?
O26 Ti9 Ti15 74.08(13) . . ?
O26 Ti9 O17 93.15(18) . . ?
O26 Ti9 O21 170.4(2) . . ?
O26 Ti9 O23 88.24(19) . . ?
O26 Ti9 O24 90.74(19) . . ?
Co1 Ti10 Ti9 125.55(4) . . ?
Ti11 Ti10 Co1 73.04(4) . . ?
Ti11 Ti10 Ti9 125.47(5) . . ?
O5 Ti10 Co1 99.17(13) . . ?
O5 Ti10 Ti9 84.36(13) . . ?
O5 Ti10 Ti11 41.23(13) . . ?
O5 Ti10 O7 75.11(17) . . ?
O5 Ti10 O10 158.3(2) . . ?
O5 Ti10 O14 86.81(18) . . ?
O7 Ti10 Co1 44.57(12) . . ?
O7 Ti10 Ti9 153.45(13) . . ?
O7 Ti10 Ti11 35.51(12) . . ?
O10 Ti10 Co1 76.76(17) . . ?
O10 Ti10 Ti9 115.55(16) . . ?
O10 Ti10 Ti11 118.75(16) . . ?
O10 Ti10 O7 87.9(2) . . ?
O10 Ti10 O14 79.1(2) . . ?
O11 Ti10 Co1 44.71(14) . . ?
O11 Ti10 Ti9 81.24(14) . . ?
O11 Ti10 Ti11 103.42(14) . . ?
O11 Ti10 O5 102.47(18) . . ?
O11 Ti10 O7 86.87(18) . . ?
O11 Ti10 O10 89.6(2) . . ?
O11 Ti10 O14 167.6(2) . . ?
O14 Ti10 Co1 126.26(16) . . ?
O14 Ti10 Ti9 108.15(16) . . ?
O14 Ti10 Ti11 78.05(14) . . ?
O14 Ti10 O7 87.6(2) . . ?
O16 Ti10 Co1 140.75(15) . . ?
O16 Ti10 Ti9 23.19(15) . . ?
O16 Ti10 Ti11 136.79(15) . . ?
O16 Ti10 O5 97.48(19) . . ?
O16 Ti10 O7 172.29(19) . . ?
O16 Ti10 O10 98.8(2) . . ?
O16 Ti10 O11 97.0(2) . . ?
O16 Ti10 O14 89.9(2) . . ?
O5 Ti11 Ti10 41.97(12) . . ?
O5 Ti11 O15 87.49(19) . . ?
O5 Ti11 O32 167.81(19) . . ?
O5 Ti11 O46 87.93(17) . . ?
O7 Ti11 Ti10 44.32(16) . . ?
O7 Ti11 O5 84.37(19) . . ?
O7 Ti11 O15 95.2(2) . . ?
O7 Ti11 O32 100.5(2) . . ?
O7 Ti11 O45 105.7(2) . . ?
O7 Ti11 O46 170.8(2) . . ?
O15 Ti11 Ti10 81.66(14) . . ?
O15 Ti11 O46 79.36(18) . . ?
O32 Ti11 Ti10 138.51(14) . . ?
O32 Ti11 O15 81.0(2) . . ?
O32 Ti11 O46 86.09(18) . . ?
O45 Ti11 Ti10 117.96(13) . . ?
O45 Ti11 O5 100.86(17) . . ?
O45 Ti11 O15 158.15(18) . . ?
O45 Ti11 O32 88.67(19) . . ?
O45 Ti11 O46 80.79(17) . . ?
O46 Ti11 Ti10 126.88(13) . . ?
O5 Ti12 Co5 110.18(13) . . ?
O5 Ti12 O25 86.33(18) . . ?
O5 Ti12 O28 168.16(18) . . ?
O5 Ti12 O47 91.78(18) . . ?
O25 Ti12 Co5 131.57(13) . . ?
O26 Ti12 Co5 45.55(13) . . ?
O26 Ti12 O5 94.36(19) . . ?
O26 Ti12 O25 89.57(18) . . ?
O26 Ti12 O28 88.58(18) . . ?
O26 Ti12 O47 166.90(19) . . ?
O28 Ti12 Co5 79.95(12) . . ?
O28 Ti12 O25 82.22(18) . . ?
O28 Ti12 O47 83.16(17) . . ?
O47 Ti12 Co5 141.43(14) . . ?
O47 Ti12 O25 79.27(18) . . ?
O48 Ti12 Co5 49.09(12) . . ?
O48 Ti12 O5 99.75(18) . . ?
O48 Ti12 O25 173.20(18) . . ?
O48 Ti12 O26 92.98(18) . . ?
O48 Ti12 O28 91.53(18) . . ?
O48 Ti12 O47 97.38(18) . . ?
O31 Ti13 O29 82.14(16) . . ?
O31 Ti13 O42 81.20(17) . . ?
O36 Ti13 O29 178.77(17) . . ?
O36 Ti13 O31 98.97(18) . . ?
O36 Ti13 O42 99.95(18) . . ?
O36 Ti13 O43 96.68(18) . . ?
O36 Ti13 O48 100.27(18) . . ?
O42 Ti13 O29 80.74(16) . . ?
O43 Ti13 O29 82.32(16) . . ?
O43 Ti13 O31 161.59(17) . . ?
O43 Ti13 O42 86.62(18) . . ?
O48 Ti13 O29 79.10(15) . . ?
O48 Ti13 O31 92.82(17) . . ?
O48 Ti13 O42 159.58(17) . . ?
O48 Ti13 O43 93.87(17) . . ?
O2 Ti14 Ti16 127.84(16) . . ?
O2 Ti14 O31 167.56(19) . . ?
O2 Ti14 O34 85.6(2) . . ?
O2 Ti14 O37 88.4(2) . . ?
O3 Ti14 Ti16 40.62(13) . . ?
O3 Ti14 O2 91.0(2) . . ?
O3 Ti14 O31 79.41(17) . . ?
O3 Ti14 O34 89.51(18) . . ?
O3 Ti14 O37 168.7(2) . . ?
O31 Ti14 Ti16 40.68(12) . . ?
O31 Ti14 O34 86.43(17) . . ?
O31 Ti14 O37 99.42(19) . . ?
O34 Ti14 Ti16 77.81(12) . . ?
O37 Ti14 Ti16 134.52(15) . . ?
O37 Ti14 O34 79.18(19) . . ?
O45 Ti14 Ti16 107.56(13) . . ?
O45 Ti14 O2 95.0(2) . . ?
O45 Ti14 O3 98.10(19) . . ?
O45 Ti14 O31 94.21(17) . . ?
O45 Ti14 O34 172.35(19) . . ?
O45 Ti14 O37 93.21(19) . . ?
Ti16 Ti15 Ti9 117.57(4) . . ?
O4 Ti15 Ti9 159.07(12) . . ?
O4 Ti15 Ti16 42.39(11) . . ?
O6 Ti15 Ti9 87.59(13) . . ?
O6 Ti15 Ti16 33.45(13) . . ?
O6 Ti15 O4 74.37(17) . . ?
O6 Ti15 O12 154.12(19) . . ?
O6 Ti15 O19 87.80(18) . . ?
O11 Ti15 Ti9 79.70(14) . . ?
O11 Ti15 Ti16 81.50(14) . . ?
O11 Ti15 O4 89.49(18) . . ?
O11 Ti15 O6 89.65(18) . . ?
O11 Ti15 O12 89.03(19) . . ?
O11 Ti15 O19 166.52(19) . . ?
O12 Ti15 Ti9 117.54(15) . . ?
O12 Ti15 Ti16 121.02(14) . . ?
O12 Ti15 O4 79.77(18) . . ?
O12 Ti15 O19 87.51(19) . . ?
O17 Ti15 Ti9 27.01(13) . . ?
O17 Ti15 Ti16 138.99(14) . . ?
O17 Ti15 O4 170.84(18) . . ?
O17 Ti15 O6 105.72(19) . . ?
O17 Ti15 O11 99.7(2) . . ?
O17 Ti15 O12 100.0(2) . . ?
O17 Ti15 O19 93.77(19) . . ?
O19 Ti15 Ti9 113.40(13) . . ?
O19 Ti15 Ti16 89.14(13) . . ?
O19 Ti15 O4 77.07(17) . . ?
Ti14 Ti16 Ti15 124.48(5) . . ?
O3 Ti16 Ti14 39.45(13) . . ?
O3 Ti16 Ti15 90.31(14) . . ?
O3 Ti16 O4 82.74(17) . . ?
O3 Ti16 O30 163.82(18) . . ?
O3 Ti16 O35 91.06(18) . . ?
O4 Ti16 Ti14 120.38(12) . . ?
O4 Ti16 Ti15 45.17(12) . . ?
O4 Ti16 O30 106.36(17) . . ?
O6 Ti16 Ti14 123.30(13) . . ?
O6 Ti16 Ti15 35.42(13) . . ?
O6 Ti16 O3 107.96(19) . . ?
O6 Ti16 O4 78.98(17) . . ?
O6 Ti16 O30 87.18(18) . . ?
O6 Ti16 O31 107.44(18) . . ?
O6 Ti16 O35 151.28(18) . . ?
O30 Ti16 Ti14 126.98(13) . . ?
O30 Ti16 Ti15 105.63(12) . . ?
O31 Ti16 Ti14 43.27(13) . . ?
O31 Ti16 Ti15 136.00(13) . . ?
O31 Ti16 O3 80.78(18) . . ?
O31 Ti16 O4 163.47(18) . . ?
O31 Ti16 O30 89.37(18) . . ?
O31 Ti16 O35 96.50(18) . . ?
O35 Ti16 Ti14 85.06(12) . . ?
O35 Ti16 Ti15 126.87(13) . . ?
O35 Ti16 O4 82.43(18) . . ?
O35 Ti16 O30 77.25(17) . . ?
C112 O1 Co1 129.5(5) . . ?
C112 O2 Ti14 139.4(6) . . ?
Ti14 O3 Co1 128.7(2) . . ?
Ti14 O3 Ti16 99.9(2) . . ?
Ti16 O3 Co1 129.6(2) . . ?
Ti16 O4 Ti15 92.44(16) . . ?
C1 O4 Ti15 127.1(4) . . ?
C1 O4 Ti16 125.4(4) . . ?
Ti11 O5 Ti10 96.80(18) . . ?
Ti12 O5 Ti10 129.1(2) . . ?
Ti12 O5 Ti11 133.7(2) . . ?
Ti15 O6 Co5 125.1(2) . . ?
Ti16 O6 Co5 123.7(2) . . ?
Ti16 O6 Ti15 111.1(2) . . ?
Ti10 O7 Co1 91.94(17) . . ?
Ti11 O7 Co1 133.6(2) . . ?
Ti11 O7 Ti10 100.2(2) . . ?
C1 O8 Co1 122.5(4) . . ?
C261 O9 Co1 126.2(5) . . ?
C261 O10 Ti10 130.0(5) . . ?
Ti10 O11 Co1 98.52(19) . . ?
Ti10 O11 Ti15 136.9(3) . . ?
Ti15 O11 Co1 124.0(2) . . ?
C15 O12 Ti15 133.7(4) . . ?
C15 O13 Co4 134.1(4) . . ?
C99 O14 Ti10 129.4(5) . . ?
C99 O15 Ti11 127.1(4) . . ?
Ti10 O16 Ti9 134.2(3) . . ?
Ti9 O17 Co4 113.5(2) . . ?
Ti15 O17 Co4 117.5(2) . . ?
Ti15 O17 Ti9 128.9(2) . . ?
C22 O18 Co4 128.3(5) . . ?
C22 O19 Ti15 137.9(4) . . ?
C36 O20 Co4 120.7(4) . . ?
C36 O21 Ti9 143.7(5) . . ?
C29 O22 Co4 130.9(4) . . ?
C29 O23 Ti9 132.6(5) . . ?
C106 O24 Ti9 125.8(4) . . ?
C106 O25 Ti12 133.0(4) . . ?
Ti9 O26 Co5 134.0(2) . . ?
Ti9 O26 Ti12 132.4(2) . . ?
Ti12 O26 Co5 93.59(18) . . ?
C43 O27 Co5 125.5(4) . . ?
C43 O28 Ti12 128.0(4) . . ?
Co5 O29 Ti13 97.43(15) . . ?
C79 O29 Co5 121.0(4) . . ?
C79 O29 Ti13 124.9(3) . . ?
C79 O30 Ti16 121.1(4) . . ?
Ti14 O31 Ti13 125.1(2) . . ?
Ti16 O31 Ti13 129.4(2) . . ?
Ti16 O31 Ti14 96.05(18) . . ?
C92 O32 Ti11 132.1(4) . . ?
C92 O33 Co2 129.4(5) . . ?
C8 O34 Ti14 127.7(4) . . ?
C8 O35 Ti16 123.6(4) . . ?
Co2 O36 Co3 99.06(16) . . ?
Ti13 O36 Co2 141.3(2) . . ?
Ti13 O36 Co3 117.5(2) . . ?
C57 O37 Ti14 158.3(5) . . ?
Co2 O38 Co3 90.56(15) . . ?
C57 O38 Co2 111.9(4) . . ?
C57 O38 Co3 112.8(4) . . ?
C65 O39 Co2 130.6(4) . . ?
C65 O40 Co3 129.8(4) . . ?
C72 O41 Co3 127.0(4) . . ?
C72 O42 Ti13 129.8(4) . . ?
C50 O43 Ti13 129.2(4) . . ?
C50 O44 Co3 130.1(4) . . ?
Ti11 O45 Co2 105.07(18) . . ?
Ti14 O45 Co2 116.7(2) . . ?
Ti14 O45 Ti11 137.2(2) . . ?
Ti11 O46 Co2 95.32(17) . . ?
C86 O46 Co2 124.2(4) . . ?
C86 O46 Ti11 128.6(4) . . ?
C86 O47 Ti12 129.9(4) . . ?
Ti12 O48 Co5 92.11(16) . . ?
Ti12 O48 Ti13 161.9(2) . . ?
Ti13 O48 Co5 105.93(18) . . ?
Co4 O49 H49A 112.1 . . ?
Co4 O49 H49B 110.6 . . ?
H49A O49 H49B 102.9 . . ?
C119 N1 Co3 153.6(6) . . ?
C122 N2 Co5 151.5(7) . . ?
O4 C1 C2 115.4(5) . . ?
O8 C1 O4 122.7(5) . . ?
O8 C1 C2 121.8(5) . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 C7 119.5(6) . . ?
C7 C2 C1 119.5(6) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(7) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(8) . . ?
C5 C4 H4 120.4 . . ?
C46 C04F H04F 119.9 . . ?
C47 C04F H04F 119.9 . . ?
C47 C04F C46 120.2(8) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 H5 119.6 . . ?
C107 C05L C106 119.5(6) . . ?
C107 C05L C111 120.2(6) . . ?
C111 C05L C106 120.3(6) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 119.4(7) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
O34 C8 O35 124.8(5) . . ?
O34 C8 C9 119.5(5) . . ?
O35 C8 C9 115.7(5) . . ?
C10 C9 C8 121.2(6) . . ?
C10 C9 C14 118.6(6) . . ?
C14 C9 C8 120.2(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(8) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(8) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(7) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(7) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.1(7) . . ?
C13 C14 H14 120.0 . . ?
O12 C15 C16 115.9(6) . . ?
O13 C15 O12 125.4(6) . . ?
O13 C15 C16 118.8(6) . . ?
C17 C16 C15 118.7(8) . . ?
C21 C16 C15 120.6(7) . . ?
C21 C16 C17 120.7(7) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(11) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.1(11) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.7(9) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(11) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 118.4(9) . . ?
C16 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
O18 C22 O19 126.0(6) . . ?
O18 C22 C23 117.8(6) . . ?
O19 C22 C23 116.2(6) . . ?
C24 C23 C22 119.7(7) . . ?
C24 C23 C28 119.2(7) . . ?
C28 C23 C22 121.0(6) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(8) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(8) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.7(8) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.4(9) . . ?
C28 C27 H27 120.8 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.5(8) . . ?
C27 C28 H28 119.7 . . ?
O22 C29 O23 125.0(7) . . ?
O22 C29 C30 119.4(6) . . ?
O23 C29 C30 115.6(6) . . ?
C31 C30 C29 120.6(6) . . ?
C35 C30 C29 119.4(6) . . ?
C35 C30 C31 120.0(7) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(7) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(7) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(7) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.3(7) . . ?
C34 C35 H35 119.8 . . ?
O20 C36 O21 124.8(6) . . ?
O20 C36 C37 119.4(6) . . ?
O21 C36 C37 115.7(6) . . ?
C38 C37 C36 118.8(7) . . ?
C42 C37 C36 119.5(7) . . ?
C42 C37 C38 121.6(7) . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(9) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.5(10) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.2(8) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.1(9) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 117.8(9) . . ?
C37 C42 H42 121.1 . . ?
C41 C42 H42 121.1 . . ?
O27 C43 O28 124.2(5) . . ?
O27 C43 C44 119.1(5) . . ?
O28 C43 C44 116.7(5) . . ?
C46 C44 C43 120.2(6) . . ?
C46 C44 C49 119.8(6) . . ?
C49 C44 C43 120.0(6) . . ?
C04F C46 H46 120.0 . . ?
C44 C46 C04F 119.9(8) . . ?
C44 C46 H46 120.0 . . ?
C04F C47 H47 119.9 . . ?
C48 C47 C04F 120.2(7) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(8) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.1(7) . . ?
C48 C49 H49 119.9 . . ?
O43 C50 C51 116.5(5) . . ?
O44 C50 O43 126.2(5) . . ?
O44 C50 C51 117.4(5) . . ?
C52 C51 C50 120.5(5) . . ?
C56 C51 C50 120.8(5) . . ?
C56 C51 C52 118.5(6) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.9(6) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(6) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.1(6) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(6) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 120.2(6) . . ?
C55 C56 H56 119.9 . . ?
O37 C57 O38 123.2(6) . . ?
O37 C57 C64 117.1(6) . . ?
O38 C57 C64 119.7(6) . . ?
C60 C59 H59 120.4 . . ?
C64 C59 H59 120.4 . . ?
C64 C59 C60 119.1(7) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.3(7) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.4(7) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.7(7) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 120.6 . . ?
C62 C63 C64 118.8(7) . . ?
C64 C63 H63 120.6 . . ?
C59 C64 C57 120.7(6) . . ?
C59 C64 C63 120.6(6) . . ?
C63 C64 C57 118.7(6) . . ?
O39 C65 C66 116.0(6) . . ?
O40 C65 O39 127.6(6) . . ?
O40 C65 C66 116.4(6) . . ?
C67 C66 C65 120.9(6) . . ?
C71 C66 C65 120.1(6) . . ?
C71 C66 C67 119.0(6) . . ?
C87 C066 H066 120.0 . . ?
C87 C066 C88 120.0(6) . . ?
C88 C066 H066 120.0 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.9(7) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.4(7) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0(7) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.5 . . ?
C71 C70 C69 119.1(8) . . ?
C71 C70 H70 120.5 . . ?
C66 C71 H71 119.2 . . ?
C70 C71 C66 121.5(7) . . ?
C70 C71 H71 119.2 . . ?
O41 C72 O42 123.6(6) . . ?
O41 C72 C73 118.6(5) . . ?
O42 C72 C73 117.8(5) . . ?
C74 C73 C72 120.5(6) . . ?
C74 C73 C78 119.0(6) . . ?
C78 C73 C72 120.5(6) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0(7) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 119.6 . . ?
C74 C75 C76 120.7(7) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 120.4 . . ?
C77 C76 C75 119.3(7) . . ?
C77 C76 H76 120.4 . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 121.0(8) . . ?
C78 C77 H77 119.5 . . ?
C73 C78 H78 120.0 . . ?
C77 C78 C73 120.0(7) . . ?
C77 C78 H78 120.0 . . ?
O29 C79 C80 116.9(5) . . ?
O30 C79 O29 122.7(5) . . ?
O30 C79 C80 120.3(5) . . ?
C81 C80 C79 119.6(6) . . ?
C85 C80 C79 121.1(7) . . ?
C85 C80 C81 119.3(7) . . ?
C80 C81 H81 120.4 . . ?
C82 C81 C80 119.2(9) . . ?
C82 C81 H81 120.4 . . ?
C81 C82 H82 119.5 . . ?
C83 C82 C81 121.1(11) . . ?
C83 C82 H82 119.5 . . ?
C82 C83 H83 119.8 . . ?
C82 C83 C84 120.3(9) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 120.2 . . ?
C85 C84 C83 119.6(9) . . ?
C85 C84 H84 120.2 . . ?
C80 C85 H85 119.7 . . ?
C84 C85 C80 120.6(9) . . ?
C84 C85 H85 119.7 . . ?
O46 C86 C87 118.2(5) . . ?
O47 C86 O46 123.2(5) . . ?
O47 C86 C87 118.6(5) . . ?
C066 C87 C86 119.7(5) . . ?
C066 C87 C91 120.2(6) . . ?
C91 C87 C86 120.0(6) . . ?
C066 C88 H88 120.2 . . ?
C89 C88 C066 119.5(6) . . ?
C89 C88 H88 120.2 . . ?
C88 C89 H89 119.3 . . ?
C88 C89 C90 121.4(6) . . ?
C90 C89 H89 119.3 . . ?
C89 C90 H90 120.4 . . ?
C89 C90 C91 119.3(6) . . ?
C91 C90 H90 120.4 . . ?
C87 C91 H91 120.1 . . ?
C90 C91 C87 119.7(6) . . ?
C90 C91 H91 120.1 . . ?
O32 C92 C93 116.4(6) . . ?
O33 C92 O32 125.4(6) . . ?
O33 C92 C93 118.2(7) . . ?
C94 C93 C92 119.8(8) . . ?
C98 C93 C92 119.7(8) . . ?
C98 C93 C94 120.3(8) . . ?
C93 C94 H94 119.8 . . ?
C93 C94 C95 120.4(10) . . ?
C95 C94 H94 119.8 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.1(10) . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 119.5 . . ?
C95 C96 C97 121.1(9) . . ?
C97 C96 H96 119.5 . . ?
C96 C97 H97 120.6 . . ?
C96 C97 C98 118.8(11) . . ?
C98 C97 H97 120.6 . . ?
C93 C98 C97 119.0(11) . . ?
C93 C98 H98 120.5 . . ?
C97 C98 H98 120.5 . . ?
O14 C99 C100 119.6(7) . . ?
O15 C99 O14 123.5(6) . . ?
O15 C99 C100 116.9(7) . . ?
C101 C100 C99 119.2(9) . . ?
C252 C100 C99 121.0(9) . . ?
C252 C100 C101 119.3(9) . . ?
C100 C101 H101 121.1 . . ?
C102 C101 C100 117.8(11) . . ?
C102 C101 H101 121.1 . . ?
C101 C102 H102 119.8 . . ?
C103 C102 C101 120.3(12) . . ?
C103 C102 H102 119.8 . . ?
C102 C103 H103 120.4 . . ?
C104 C103 C102 119.1(11) . . ?
C104 C103 H103 120.4 . . ?
C103 C104 H104 119.5 . . ?
C103 C104 C252 120.9(13) . . ?
C252 C104 H104 119.5 . . ?
O24 C106 C05L 116.9(6) . . ?
O25 C106 O24 125.2(6) . . ?
O25 C106 C05L 117.9(6) . . ?
C05L C107 H107 120.3 . . ?
C05L C107 C108 119.4(7) . . ?
C108 C107 H107 120.3 . . ?
C107 C108 H108 120.1 . . ?
C109 C108 C107 119.8(8) . . ?
C109 C108 H108 120.1 . . ?
C108 C109 H109 119.8 . . ?
C110 C109 C108 120.5(7) . . ?
C110 C109 H109 119.8 . . ?
C109 C110 H110 119.8 . . ?
C109 C110 C111 120.3(8) . . ?
C111 C110 H110 119.8 . . ?
C05L C111 H111 120.1 . . ?
C110 C111 C05L 119.7(7) . . ?
C110 C111 H111 120.1 . . ?
O1 C112 O2 124.1(7) . . ?
O1 C112 C113 124.5(8) . . ?
O2 C112 C113 111.3(8) . . ?
C114 C113 C112 118.7(7) . . ?
C114 C113 C118 120.0 . . ?
C118 C113 C112 121.3(7) . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 H116 120.0 . . ?
C117 C116 C115 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 120.0 . . ?
C116 C117 C118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C113 C118 H118 120.0 . . ?
C117 C118 C113 120.0 . . ?
C117 C118 H118 120.0 . . ?
N1 C119 C120 179.5(11) . . ?
C119 C120 H12A 109.6 . . ?
C119 C120 H12B 109.4 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.4 . . ?
H12B C120 H12C 109.4 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.4 . . ?
C122 C121 H12D 110.5 . . ?
C122 C121 H12E 107.0 . . ?
C122 C121 H12F 111.0 . . ?
N2 C122 C121 177.0(10) . . ?
C100 C252 C104 121.1(11) . . ?
C100 C252 H252 119.4 . . ?
C104 C252 H252 119.4 . . ?
O9 C261 O10 126.0(7) . . ?
O9 C261 C262 118.3(9) . . ?
O10 C261 C262 115.7(10) . . ?
C263 C262 C261 114.2(12) . . ?
C267 C262 C261 123.1(13) . . ?
C267 C262 C263 122.5(11) . . ?
C262 C263 H263 119.7 . . ?
C264 C263 C262 120.6(15) . . ?
C264 C263 H263 119.7 . . ?
C263 C264 H264 121.9 . . ?
C263 C264 C265 116.1(15) . . ?
C265 C264 H264 121.9 . . ?
C264 C265 H265 117.6 . . ?
C266 C265 C264 124.8(12) . . ?
C266 C265 H265 117.6 . . ?
C265 C266 H266 120.0 . . ?
C265 C266 C267 119.9(15) . . ?
C267 C266 H266 120.0 . . ?
C262 C267 C266 115.6(14) . . ?
C262 C267 H267 122.2 . . ?
C266 C267 H267 122.2 . . ?
O50 Co6 Ti8 40.71(11) . . ?
O50 Co6 O61 77.68(15) . . ?
O50 Co6 O62 153.93(16) . . ?
O50 Co6 O94 85.22(15) . . ?
O50 Co6 N4 116.58(19) . . ?
O61 Co6 Ti8 38.36(10) . . ?
O62 Co6 Ti8 115.46(11) . . ?
O62 Co6 O61 77.29(15) . . ?
O62 Co6 N4 88.71(19) . . ?
O67 Co6 Ti8 82.55(12) . . ?
O67 Co6 O50 89.94(16) . . ?
O67 Co6 O61 90.95(15) . . ?
O67 Co6 O62 97.64(17) . . ?
O67 Co6 O94 175.02(17) . . ?
O67 Co6 N4 87.89(18) . . ?
O94 Co6 Ti8 94.51(11) . . ?
O94 Co6 O61 89.20(15) . . ?
O94 Co6 O62 87.25(16) . . ?
O94 Co6 N4 93.20(18) . . ?
N4 Co6 Ti8 154.92(15) . . ?
N4 Co6 O61 165.68(19) . . ?
O69 Co7 O71 92.11(18) . . ?
O69 Co7 O72 88.97(18) . . ?
O69 Co7 O74 87.76(19) . . ?
O69 Co7 O76 171.11(18) . . ?
O69 Co7 O78 93.97(16) . . ?
O71 Co7 O72 82.80(19) . . ?
O71 Co7 O74 170.21(18) . . ?
O71 Co7 O78 95.06(17) . . ?
O74 Co7 O72 87.41(19) . . ?
O74 Co7 O78 94.72(16) . . ?
O76 Co7 O71 88.45(19) . . ?
O76 Co7 O72 82.29(19) . . ?
O76 Co7 O74 90.2(2) . . ?
O76 Co7 O78 94.82(17) . . ?
O78 Co7 O72 176.43(18) . . ?
O80 Co8 Ti2 80.83(15) . . ?
O80 Co8 O81 88.42(18) . . ?
O80 Co8 O82 90.2(2) . . ?
O80 Co8 O84 93.6(2) . . ?
O80 Co8 O86 172.71(19) . . ?
O80 Co8 O96 92.83(19) . . ?
O81 Co8 Ti2 36.66(12) . . ?
O81 Co8 O96 78.59(16) . . ?
O82 Co8 Ti2 135.55(13) . . ?
O82 Co8 O81 100.21(17) . . ?
O82 Co8 O96 176.67(18) . . ?
O84 Co8 Ti2 130.42(15) . . ?
O84 Co8 O81 166.32(18) . . ?
O84 Co8 O82 93.33(19) . . ?
O84 Co8 O86 91.54(18) . . ?
O84 Co8 O96 87.79(18) . . ?
O86 Co8 Ti2 99.77(11) . . ?
O86 Co8 O81 87.85(16) . . ?
O86 Co8 O82 84.27(18) . . ?
O86 Co8 O96 92.57(16) . . ?
O96 Co8 Ti2 43.96(11) . . ?
O55 Co9 O56 97.41(17) . . ?
O55 Co9 O58 164.90(19) . . ?
O55 Co9 O60 92.2(2) . . ?
O55 Co9 N3 83.6(2) . . ?
O56 Co9 N3 178.5(2) . . ?
O58 Co9 O56 93.54(16) . . ?
O58 Co9 O60 97.74(18) . . ?
O58 Co9 N3 85.6(2) . . ?
O60 Co9 O56 92.26(16) . . ?
O60 Co9 N3 86.6(2) . . ?
O51 Co10 O65 74.93(15) . . ?
O54 Co10 O51 157.23(17) . . ?
O54 Co10 O56 95.82(17) . . ?
O54 Co10 O65 83.06(16) . . ?
O54 Co10 O91 96.65(18) . . ?
O54 Co10 O92 91.82(17) . . ?
O56 Co10 O51 85.40(15) . . ?
O56 Co10 O65 107.27(16) . . ?
O56 Co10 O92 79.62(16) . . ?
O91 Co10 O51 87.82(16) . . ?
O91 Co10 O56 162.50(17) . . ?
O91 Co10 O65 86.42(17) . . ?
O91 Co10 O92 87.75(17) . . ?
O92 Co10 O51 110.71(15) . . ?
O92 Co10 O65 171.74(16) . . ?
Ti4 Ti1 Ti3 117.22(4) . . ?
O75 Ti1 Ti3 112.20(13) . . ?
O75 Ti1 Ti4 90.17(13) . . ?
O75 Ti1 O83 76.64(17) . . ?
O77 Ti1 Ti3 119.65(15) . . ?
O77 Ti1 Ti4 119.82(14) . . ?
O77 Ti1 O75 85.9(2) . . ?
O77 Ti1 O83 79.20(18) . . ?
O78 Ti1 Ti3 27.25(13) . . ?
O78 Ti1 Ti4 139.45(14) . . ?
O78 Ti1 O75 92.93(18) . . ?
O78 Ti1 O77 100.73(19) . . ?
O78 Ti1 O81 99.10(19) . . ?
O78 Ti1 O83 169.56(18) . . ?
O78 Ti1 O94 106.53(18) . . ?
O81 Ti1 Ti3 79.82(13) . . ?
O81 Ti1 Ti4 82.03(13) . . ?
O81 Ti1 O75 167.80(18) . . ?
O81 Ti1 O77 89.86(19) . . ?
O81 Ti1 O83 91.34(17) . . ?
O81 Ti1 O94 90.42(17) . . ?
O83 Ti1 Ti3 158.79(12) . . ?
O83 Ti1 Ti4 41.90(11) . . ?
O94 Ti1 Ti3 87.57(12) . . ?
O94 Ti1 Ti4 33.15(11) . . ?
O94 Ti1 O75 88.09(18) . . ?
O94 Ti1 O77 152.33(19) . . ?
O94 Ti1 O83 73.14(16) . . ?
Co8 Ti2 Ti3 123.81(4) . . ?
Ti6 Ti2 Co8 74.22(4) . . ?
Ti6 Ti2 Ti3 126.38(4) . . ?
O79 Ti2 Co8 76.06(15) . . ?
O79 Ti2 Ti3 116.62(14) . . ?
O79 Ti2 Ti6 116.78(14) . . ?
O79 Ti2 O96 86.82(18) . . ?
O79 Ti2 O97 79.6(2) . . ?
O81 Ti2 Co8 43.18(13) . . ?
O81 Ti2 Ti3 81.01(13) . . ?
O81 Ti2 Ti6 104.17(13) . . ?
O81 Ti2 O79 89.2(2) . . ?
O81 Ti2 O96 86.20(18) . . ?
O81 Ti2 O97 168.13(19) . . ?
O81 Ti2 O99 103.03(18) . . ?
O96 Ti2 Co8 45.36(12) . . ?
O96 Ti2 Ti3 152.89(12) . . ?
O96 Ti2 Ti6 35.28(12) . . ?
O97 Ti2 Co8 128.64(14) . . ?
O97 Ti2 Ti3 107.50(14) . . ?
O97 Ti2 Ti6 77.76(13) . . ?
O97 Ti2 O96 89.18(18) . . ?
O98 Ti2 Co8 138.12(15) . . ?
O98 Ti2 Ti3 23.18(13) . . ?
O98 Ti2 Ti6 138.35(15) . . ?
O98 Ti2 O79 99.3(2) . . ?
O98 Ti2 O81 95.92(19) . . ?
O98 Ti2 O96 173.50(18) . . ?
O98 Ti2 O97 89.88(19) . . ?
O98 Ti2 O99 98.73(18) . . ?
O99 Ti2 Co8 99.50(13) . . ?
O99 Ti2 Ti3 84.91(12) . . ?
O99 Ti2 Ti6 41.57(12) . . ?
O99 Ti2 O79 156.94(19) . . ?
O99 Ti2 O96 74.79(17) . . ?
O99 Ti2 O97 86.24(17) . . ?
Ti2 Ti3 Ti1 62.18(3) . . ?
O50 Ti3 Ti1 74.06(12) . . ?
O50 Ti3 Ti2 74.91(13) . . ?
O50 Ti3 O68 89.69(17) . . ?
O50 Ti3 O70 169.89(18) . . ?
O50 Ti3 O78 93.95(17) . . ?
O50 Ti3 O90 90.40(17) . . ?
O68 Ti3 Ti1 100.62(12) . . ?
O68 Ti3 Ti2 159.26(13) . . ?
O68 Ti3 O90 90.90(18) . . ?
O70 Ti3 Ti1 115.34(14) . . ?
O70 Ti3 Ti2 112.24(14) . . ?
O70 Ti3 O68 84.96(18) . . ?
O70 Ti3 O90 81.13(18) . . ?
O78 Ti3 Ti1 24.38(12) . . ?
O78 Ti3 Ti2 80.50(12) . . ?
O78 Ti3 O68 86.92(17) . . ?
O78 Ti3 O70 94.32(18) . . ?
O78 Ti3 O90 175.12(18) . . ?
O90 Ti3 Ti1 160.44(13) . . ?
O90 Ti3 Ti2 102.81(13) . . ?
O98 Ti3 Ti1 77.84(14) . . ?
O98 Ti3 Ti2 22.57(13) . . ?
O98 Ti3 O50 94.59(18) . . ?
O98 Ti3 O68 174.82(19) . . ?
O98 Ti3 O70 91.23(19) . . ?
O98 Ti3 O78 89.89(18) . . ?
O98 Ti3 O90 91.97(19) . . ?
Ti20 Ti4 Ti1 123.43(5) . . ?
O52 Ti4 Ti1 136.42(13) . . ?
O52 Ti4 Ti20 43.25(13) . . ?
O52 Ti4 O63 90.19(18) . . ?
O52 Ti4 O83 164.06(18) . . ?
O52 Ti4 O88 95.06(17) . . ?
O63 Ti4 Ti1 105.91(12) . . ?
O63 Ti4 Ti20 128.00(12) . . ?
O83 Ti4 Ti1 45.90(11) . . ?
O83 Ti4 Ti20 120.82(13) . . ?
O83 Ti4 O63 104.36(17) . . ?
O86 Ti4 Ti1 89.45(13) . . ?
O86 Ti4 Ti20 39.16(13) . . ?
O86 Ti4 O52 80.65(18) . . ?
O86 Ti4 O63 164.26(18) . . ?
O86 Ti4 O83 83.70(18) . . ?
O86 Ti4 O88 90.51(18) . . ?
O88 Ti4 Ti1 127.59(13) . . ?
O88 Ti4 Ti20 84.26(12) . . ?
O88 Ti4 O63 77.49(18) . . ?
O88 Ti4 O83 82.05(17) . . ?
O94 Ti4 Ti1 35.13(12) . . ?
O94 Ti4 Ti20 123.26(13) . . ?
O94 Ti4 O52 108.68(17) . . ?
O94 Ti4 O63 87.49(17) . . ?
O94 Ti4 O83 78.92(16) . . ?
O94 Ti4 O86 107.51(18) . . ?
O94 Ti4 O88 151.97(18) . . ?
O51 Ti6 Ti2 117.88(13) . . ?
O51 Ti6 O53 87.79(18) . . ?
O51 Ti6 O65 80.70(16) . . ?
O51 Ti6 O95 157.47(18) . . ?
O51 Ti6 O99 99.86(17) . . ?
O53 Ti6 Ti2 138.57(14) . . ?
O53 Ti6 O65 87.95(18) . . ?
O53 Ti6 O95 82.71(18) . . ?
O65 Ti6 Ti2 125.84(12) . . ?
O95 Ti6 Ti2 81.88(13) . . ?
O95 Ti6 O65 78.59(17) . . ?
O96 Ti6 Ti2 44.96(14) . . ?
O96 Ti6 O51 104.9(2) . . ?
O96 Ti6 O53 99.64(19) . . ?
O96 Ti6 O65 170.65(19) . . ?
O96 Ti6 O95 96.8(2) . . ?
O96 Ti6 O99 84.02(18) . . ?
O99 Ti6 Ti2 41.51(11) . . ?
O99 Ti6 O53 170.44(18) . . ?
O99 Ti6 O65 87.64(16) . . ?
O99 Ti6 O95 88.10(18) . . ?
O52 Ti7 O57 81.03(17) . . ?
O52 Ti7 O62 82.69(16) . . ?
O56 Ti7 O52 99.57(18) . . ?
O56 Ti7 O57 101.48(18) . . ?
O56 Ti7 O59 97.22(19) . . ?
O56 Ti7 O61 100.46(18) . . ?
O56 Ti7 O62 177.65(18) . . ?
O57 Ti7 O62 79.45(16) . . ?
O59 Ti7 O52 160.60(18) . . ?
O59 Ti7 O57 86.17(18) . . ?
O59 Ti7 O62 80.66(16) . . ?
O61 Ti7 O52 92.79(16) . . ?
O61 Ti7 O57 157.90(17) . . ?
O61 Ti7 O59 93.67(17) . . ?
O61 Ti7 O62 78.73(15) . . ?
O50 Ti8 Co6 45.39(12) . . ?
O50 Ti8 O64 167.96(17) . . ?
O50 Ti8 O66 88.35(17) . . ?
O50 Ti8 O89 89.61(17) . . ?
O50 Ti8 O99 94.55(17) . . ?
O61 Ti8 Co6 48.89(12) . . ?
O61 Ti8 O50 92.47(17) . . ?
O61 Ti8 O64 96.87(17) . . ?
O61 Ti8 O66 91.21(17) . . ?
O61 Ti8 O89 173.17(18) . . ?
O61 Ti8 O99 99.18(17) . . ?
O64 Ti8 Co6 140.75(13) . . ?
O64 Ti8 O89 80.27(17) . . ?
O66 Ti8 Co6 79.18(11) . . ?
O66 Ti8 O64 83.88(17) . . ?
O66 Ti8 O89 82.34(17) . . ?
O89 Ti8 Co6 131.19(13) . . ?
O99 Ti8 Co6 110.26(12) . . ?
O99 Ti8 O64 91.46(17) . . ?
O99 Ti8 O66 169.07(17) . . ?
O99 Ti8 O89 87.13(17) . . ?
O51 Ti20 Ti4 108.19(13) . . ?
O51 Ti20 O52 94.49(17) . . ?
O51 Ti20 O85 93.96(19) . . ?
O51 Ti20 O86 99.93(18) . . ?
O51 Ti20 O87 171.61(18) . . ?
O51 Ti20 O93 93.33(18) . . ?
O52 Ti20 Ti4 40.30(12) . . ?
O52 Ti20 O87 86.51(18) . . ?
O52 Ti20 O93 98.13(18) . . ?
O85 Ti20 Ti4 128.11(13) . . ?
O85 Ti20 O52 167.77(18) . . ?
O85 Ti20 O87 86.41(19) . . ?
O85 Ti20 O93 90.17(18) . . ?
O86 Ti20 Ti4 39.47(13) . . ?
O86 Ti20 O52 78.08(17) . . ?
O86 Ti20 O85 91.77(18) . . ?
O86 Ti20 O87 88.43(18) . . ?
O86 Ti20 O93 166.43(19) . . ?
O87 Ti20 Ti4 77.87(13) . . ?
O93 Ti20 Ti4 132.69(14) . . ?
O93 Ti20 O87 78.28(18) . . ?
Ti3 O50 Co6 133.5(2) . . ?
Ti3 O50 Ti8 132.5(2) . . ?
Ti8 O50 Co6 93.90(17) . . ?
Ti6 O51 Co10 104.91(18) . . ?
Ti20 O51 Co10 118.8(2) . . ?
Ti20 O51 Ti6 135.1(2) . . ?
Ti4 O52 Ti7 128.1(2) . . ?
Ti4 O52 Ti20 96.45(19) . . ?
Ti20 O52 Ti7 125.1(2) . . ?
C224 O53 Ti6 132.1(4) . . ?
C146 O54 Co10 132.0(4) . . ?
C146 O55 Co9 131.8(4) . . ?
Co9 O56 Co10 100.49(16) . . ?
Ti7 O56 Co9 115.9(2) . . ?
Ti7 O56 Co10 140.8(2) . . ?
C130 O57 Ti7 129.3(4) . . ?
C130 O58 Co9 125.0(4) . . ?
C137 O59 Ti7 128.6(4) . . ?
C137 O60 Co9 132.0(4) . . ?
Ti7 O61 Co6 106.42(17) . . ?
Ti8 O61 Co6 92.76(16) . . ?
Ti8 O61 Ti7 160.6(2) . . ?
Co6 O62 Ti7 97.47(16) . . ?
C254 O62 Co6 121.3(4) . . ?
C254 O62 Ti7 124.6(4) . . ?
C254 O63 Ti4 120.2(4) . . ?
C153 O64 Ti8 131.7(4) . . ?
Ti6 O65 Co10 94.80(16) . . ?
C153 O65 Co10 121.7(4) . . ?
C153 O65 Ti6 129.3(4) . . ?
C246 O66 Ti8 128.1(4) . . ?
C246 O67 Co6 124.1(4) . . ?
C239 O68 Ti3 133.2(4) . . ?
C239 O69 Co7 129.8(4) . . ?
C174 O70 Ti3 142.0(4) . . ?
C174 O71 Co7 121.3(4) . . ?
C195 O72 Co7 124.2(8) . . ?
C202 O74 Co7 126.5(4) . . ?
C202 O75 Ti1 142.0(4) . . ?
C181 O76 Co7 134.1(4) . . ?
C181 O77 Ti1 133.8(4) . . ?
Ti1 O78 Co7 117.2(2) . . ?
Ti1 O78 Ti3 128.4(2) . . ?
Ti3 O78 Co7 114.34(19) . . ?
C188 O79 Ti2 130.0(5) . . ?
C188 O80 Co8 124.7(4) . . ?
Ti1 O81 Co8 122.2(2) . . ?
Ti2 O81 Co8 100.16(19) . . ?
Ti2 O81 Ti1 136.9(2) . . ?
C210 O82 Co8 121.3(4) . . ?
Ti4 O83 Ti1 92.20(16) . . ?
C210 O83 Ti1 127.8(4) . . ?
C210 O83 Ti4 124.5(4) . . ?
C232 O84 Co8 130.9(4) . . ?
C232 O85 Ti20 139.4(4) . . ?
Ti4 O86 Co8 128.8(2) . . ?
Ti20 O86 Co8 128.2(2) . . ?
Ti20 O86 Ti4 101.4(2) . . ?
C217 O87 Ti20 128.9(4) . . ?
C217 O88 Ti4 124.9(4) . . ?
C160 O89 Ti8 133.0(4) . . ?
C160 O90 Ti3 125.9(4) . . ?
C224 O91 Co10 130.0(4) . . ?
C123 O92 Co10 114.9(4) . . ?
C123 O93 Ti20 155.3(4) . . ?
Ti1 O94 Co6 124.9(2) . . ?
Ti4 O94 Co6 123.4(2) . . ?
Ti4 O94 Ti1 111.72(19) . . ?
C167 O95 Ti6 126.0(4) . . ?
Ti2 O96 Co8 90.68(16) . . ?
Ti6 O96 Co8 136.2(2) . . ?
Ti6 O96 Ti2 99.8(2) . . ?
C167 O97 Ti2 129.4(4) . . ?
Ti2 O98 Ti3 134.2(2) . . ?
Ti2 O99 Ti6 96.92(18) . . ?
Ti8 O99 Ti2 128.5(2) . . ?
Ti8 O99 Ti6 134.2(2) . . ?
C270 N3 Co9 160.3(6) . . ?
C268 N4 Co6 154.8(6) . . ?
O92 C123 O93 123.5(5) . . ?
O92 C123 C124 120.7(5) . . ?
O93 C123 C124 115.8(5) . . ?
C125 C124 C123 119.6(6) . . ?
C129 C124 C123 120.6(6) . . ?
C129 C124 C125 119.8(6) . . ?
C124 C125 H125 120.2 . . ?
C126 C125 C124 119.6(7) . . ?
C126 C125 H125 120.2 . . ?
C125 C126 H126 119.9 . . ?
C127 C126 C125 120.2(7) . . ?
C127 C126 H126 119.9 . . ?
C126 C127 H127 119.7 . . ?
C126 C127 C128 120.5(7) . . ?
C128 C127 H127 119.7 . . ?
C127 C128 H128 120.8 . . ?
C127 C128 C129 118.4(7) . . ?
C129 C128 H128 120.8 . . ?
C124 C129 C128 121.3(7) . . ?
C124 C129 H129 119.4 . . ?
C128 C129 H129 119.4 . . ?
O57 C130 C131 117.0(5) . . ?
O58 C130 O57 124.7(6) . . ?
O58 C130 C131 118.2(5) . . ?
C132 C131 C130 118.8(6) . . ?
C136 C131 C130 121.5(6) . . ?
C136 C131 C132 119.7(7) . . ?
C131 C132 H132 120.0 . . ?
C133 C132 C131 120.0(7) . . ?
C133 C132 H132 120.0 . . ?
C132 C133 H133 120.1 . . ?
C134 C133 C132 119.8(8) . . ?
C134 C133 H133 120.1 . . ?
C133 C134 H134 119.9 . . ?
C133 C134 C135 120.1(8) . . ?
C135 C134 H134 119.9 . . ?
C134 C135 H135 120.1 . . ?
C136 C135 C134 119.7(8) . . ?
C136 C135 H135 120.1 . . ?
C131 C136 H136 119.9 . . ?
C135 C136 C131 120.2(8) . . ?
C135 C136 H136 119.9 . . ?
O59 C137 C138 115.9(5) . . ?
O60 C137 O59 124.9(6) . . ?
O60 C137 C138 119.3(5) . . ?
C141 C138 C137 118.9(5) . . ?
C145 C138 C137 120.6(5) . . ?
C145 C138 C141 120.4(6) . . ?
C138 C141 H141 120.3 . . ?
C138 C141 C142 119.3(6) . . ?
C142 C141 H141 120.3 . . ?
C141 C142 H142 120.1 . . ?
C143 C142 C141 119.8(6) . . ?
C143 C142 H142 120.1 . . ?
C142 C143 H143 119.7 . . ?
C142 C143 C144 120.6(6) . . ?
C144 C143 H143 119.7 . . ?
C143 C144 H144 120.3 . . ?
C145 C144 C143 119.5(6) . . ?
C145 C144 H144 120.3 . . ?
C138 C145 C144 120.4(6) . . ?
C138 C145 H145 119.8 . . ?
C144 C145 H145 119.8 . . ?
O54 C146 O55 125.6(6) . . ?
O54 C146 C147 118.5(6) . . ?
O55 C146 C147 115.9(6) . . ?
C148 C147 C146 120.5(6) . . ?
C148 C147 C152 120.2(6) . . ?
C152 C147 C146 119.3(6) . . ?
C147 C148 H148 120.1 . . ?
C149 C148 C147 119.8(7) . . ?
C149 C148 H148 120.1 . . ?
C148 C149 H149 120.4 . . ?
C148 C149 C150 119.2(7) . . ?
C150 C149 H149 120.4 . . ?
C149 C150 H150 119.4 . . ?
C151 C150 C149 121.3(7) . . ?
C151 C150 H150 119.4 . . ?
C150 C151 H151 119.6 . . ?
C150 C151 C152 120.8(7) . . ?
C152 C151 H151 119.6 . . ?
C147 C152 H152 120.6 . . ?
C151 C152 C147 118.8(7) . . ?
C151 C152 H152 120.6 . . ?
O64 C153 O65 123.0(5) . . ?
O64 C153 C154 117.8(5) . . ?
O65 C153 C154 119.3(5) . . ?
C155 C154 C153 119.4(5) . . ?
C155 C154 C159 120.1(6) . . ?
C159 C154 C153 120.4(5) . . ?
C154 C155 H155 120.0 . . ?
C156 C155 C154 120.0(6) . . ?
C156 C155 H155 120.0 . . ?
C155 C156 H156 119.8 . . ?
C157 C156 C155 120.4(7) . . ?
C157 C156 H156 119.8 . . ?
C156 C157 H157 120.0 . . ?
C156 C157 C158 120.0(6) . . ?
C158 C157 H157 120.0 . . ?
C157 C158 H158 119.7 . . ?
C157 C158 C159 120.5(6) . . ?
C159 C158 H158 119.7 . . ?
C154 C159 H159 120.5 . . ?
C158 C159 C154 119.0(6) . . ?
C158 C159 H159 120.5 . . ?
O89 C160 O90 124.7(5) . . ?
O89 C160 C161 117.5(5) . . ?
O90 C160 C161 117.8(5) . . ?
C162 C161 C160 120.5(6) . . ?
C162 C161 C166 119.6(6) . . ?
C166 C161 C160 119.9(6) . . ?
C161 C162 H162 119.8 . . ?
C163 C162 C161 120.4(7) . . ?
C163 C162 H162 119.8 . . ?
C162 C163 H163 120.2 . . ?
C162 C163 C164 119.6(7) . . ?
C164 C163 H163 120.2 . . ?
C163 C164 H164 120.0 . . ?
C165 C164 C163 119.9(7) . . ?
C165 C164 H164 120.0 . . ?
C164 C165 H165 119.5 . . ?
C164 C165 C166 121.0(8) . . ?
C166 C165 H165 119.5 . . ?
C161 C166 H166 120.3 . . ?
C165 C166 C161 119.5(7) . . ?
C165 C166 H166 120.3 . . ?
O95 C167 O97 124.2(6) . . ?
O95 C167 C168 117.9(6) . . ?
O97 C167 C168 117.9(6) . . ?
C169 C168 C167 121.3(7) . . ?
C169 C168 C173 118.3(8) . . ?
C173 C168 C167 120.4(7) . . ?
C168 C169 H169 119.3 . . ?
C168 C169 C170 121.5(9) . . ?
C170 C169 H169 119.3 . . ?
C169 C170 H170 120.2 . . ?
C171 C170 C169 119.6(10) . . ?
C171 C170 H170 120.2 . . ?
C170 C171 H171 119.8 . . ?
C170 C171 C172 120.4(9) . . ?
C172 C171 H171 119.8 . . ?
C171 C172 H172 119.6 . . ?
C171 C172 C173 120.8(10) . . ?
C173 C172 H172 119.6 . . ?
C168 C173 C172 119.3(10) . . ?
C168 C173 H173 120.3 . . ?
C172 C173 H173 120.3 . . ?
O70 C174 C175 116.4(6) . . ?
O71 C174 O70 123.9(6) . . ?
O71 C174 C175 119.7(6) . . ?
C176 C175 C174 119.0(6) . . ?
C180 C175 C174 120.6(6) . . ?
C180 C175 C176 120.5(7) . . ?
C175 C176 H176 120.5 . . ?
C177 C176 C175 119.1(8) . . ?
C177 C176 H176 120.5 . . ?
C176 C177 H177 120.2 . . ?
C176 C177 C178 119.7(9) . . ?
C178 C177 H177 120.2 . . ?
C177 C178 H178 119.9 . . ?
C179 C178 C177 120.2(8) . . ?
C179 C178 H178 119.9 . . ?
C178 C179 H179 119.6 . . ?
C178 C179 C180 120.9(8) . . ?
C180 C179 H179 119.6 . . ?
C175 C180 C179 119.6(8) . . ?
C175 C180 H180 120.2 . . ?
C179 C180 H180 120.2 . . ?
O76 C181 O77 125.0(6) . . ?
O76 C181 C182 117.5(6) . . ?
O77 C181 C182 117.5(6) . . ?
C183 C182 C181 121.1(6) . . ?
C183 C182 C187 119.5(6) . . ?
C187 C182 C181 119.3(6) . . ?
C182 C183 H183 120.5 . . ?
C184 C183 C182 119.0(8) . . ?
C184 C183 H183 120.5 . . ?
C183 C184 H184 119.8 . . ?
C183 C184 C185 120.4(9) . . ?
C185 C184 H184 119.8 . . ?
C184 C185 H185 120.3 . . ?
C186 C185 C184 119.3(8) . . ?
C186 C185 H185 120.3 . . ?
C185 C186 H186 119.3 . . ?
C185 C186 C187 121.4(8) . . ?
C187 C186 H186 119.3 . . ?
C182 C187 H187 120.2 . . ?
C186 C187 C182 119.5(7) . . ?
C186 C187 H187 120.2 . . ?
O79 C188 C189 114.9(7) . . ?
O80 C188 O79 126.9(6) . . ?
O80 C188 C189 118.1(6) . . ?
C190 C189 C188 120.9(8) . . ?
C190 C189 C194 119.7(7) . . ?
C194 C189 C188 119.2(8) . . ?
C189 C190 H190 119.2 . . ?
C189 C190 C191 121.6(9) . . ?
C191 C190 H190 119.2 . . ?
C190 C191 H191 122.2 . . ?
C190 C191 C192 115.7(10) . . ?
C192 C191 H191 122.2 . . ?
C191 C192 H192 118.0 . . ?
C193 C192 C191 124.0(9) . . ?
C193 C192 H192 118.0 . . ?
C192 C193 H193 121.3 . . ?
C192 C193 C194 117.4(9) . . ?
C194 C193 H193 121.3 . . ?
C189 C194 H194 119.2 . . ?
C193 C194 C189 121.6(10) . . ?
C193 C194 H194 119.2 . . ?
O72 C195 O73 123.8(13) . . ?
O72 C195 C201 129.3(13) . . ?
O73 C195 C201 107.0(11) . . ?
C196 C201 C195 110.4(9) . . ?
C196 C201 C200 120.0 . . ?
C200 C201 C195 129.5(9) . . ?
C201 C196 H196 120.0 . . ?
C197 C196 C201 120.0 . . ?
C197 C196 H196 120.0 . . ?
C196 C197 H197 120.0 . . ?
C196 C197 C198 120.0 . . ?
C198 C197 H197 120.0 . . ?
C197 C198 H198 120.0 . . ?
C199 C198 C197 120.0 . . ?
C199 C198 H198 120.0 . . ?
C198 C199 H199 120.0 . . ?
C200 C199 C198 120.0 . . ?
C200 C199 H199 120.0 . . ?
C201 C200 H200 120.0 . . ?
C199 C200 C201 120.0 . . ?
C199 C200 H200 120.0 . . ?
O74 C202 O75 124.2(6) . . ?
O74 C202 C203 119.5(5) . . ?
O75 C202 C203 116.3(5) . . ?
C205 C203 C202 121.1(6) . . ?
C205 C203 C209 119.4(7) . . ?
C209 C203 C202 119.5(6) . . ?
C203 C205 H205 120.0 . . ?
C203 C205 C206 119.9(8) . . ?
C206 C205 H205 120.0 . . ?
C205 C206 H206 120.0 . . ?
C205 C206 C207 120.0(8) . . ?
C207 C206 H206 120.0 . . ?
C206 C207 H207 120.3 . . ?
C208 C207 C206 119.4(8) . . ?
C208 C207 H207 120.3 . . ?
C207 C208 H208 119.6 . . ?
C209 C208 C207 120.8(9) . . ?
C209 C208 H208 119.6 . . ?
C203 C209 H209 119.9 . . ?
C208 C209 C203 120.2(7) . . ?
C208 C209 H209 119.9 . . ?
O82 C210 O83 122.1(6) . . ?
O82 C210 C211 122.1(6) . . ?
O83 C210 C211 115.7(7) . . ?
C212 C211 C210 121.0(8) . . ?
C212 C211 C216 120.0(9) . . ?
C216 C211 C210 118.8(8) . . ?
C211 C212 H212 119.0 . . ?
C211 C212 C213 122.0(9) . . ?
C213 C212 H212 119.0 . . ?
C212 C213 H213 120.9 . . ?
C214 C213 C212 118.2(9) . . ?
C214 C213 H213 120.9 . . ?
C213 C214 H214 120.2 . . ?
C215 C214 C213 119.6(9) . . ?
C215 C214 H214 120.2 . . ?
C214 C215 H215 119.4 . . ?
C214 C215 C216 121.1(10) . . ?
C216 C215 H215 119.4 . . ?
C211 C216 C215 119.0(10) . . ?
C211 C216 H216 120.5 . . ?
C215 C216 H216 120.5 . . ?
O87 C217 O88 123.1(6) . . ?
O87 C217 C218 120.2(6) . . ?
O88 C217 C218 116.7(6) . . ?
C219 C218 C217 119.9(8) . . ?
C223 C218 C217 119.9(8) . . ?
C223 C218 C219 120.0(8) . . ?
C218 C219 H219 120.2 . . ?
C220 C219 C218 119.5(9) . . ?
C220 C219 H219 120.2 . . ?
C219 C220 H220 120.2 . . ?
C219 C220 C221 119.7(9) . . ?
C221 C220 H220 120.2 . . ?
C220 C221 H221 119.7 . . ?
C222 C221 C220 120.6(8) . . ?
C222 C221 H221 119.7 . . ?
C221 C222 H222 119.8 . . ?
C221 C222 C223 120.3(9) . . ?
C223 C222 H222 119.8 . . ?
C218 C223 C222 119.3(9) . . ?
C218 C223 H223 120.4 . . ?
C222 C223 H223 120.4 . . ?
O53 C224 C225 115.6(5) . . ?
O91 C224 O53 125.0(5) . . ?
O91 C224 C225 119.4(6) . . ?
C226 C225 C224 118.6(6) . . ?
C226 C225 C230 119.9(6) . . ?
C230 C225 C224 121.5(6) . . ?
C225 C226 H226 119.9 . . ?
C225 C226 C227 120.2(7) . . ?
C227 C226 H226 119.9 . . ?
C226 C227 H227 119.9 . . ?
C228 C227 C226 120.2(8) . . ?
C228 C227 H227 119.9 . . ?
C227 C228 H228 120.2 . . ?
C227 C228 C229 119.5(8) . . ?
C229 C228 H228 120.2 . . ?
C228 C229 H229 120.0 . . ?
C230 C229 C228 120.0(10) . . ?
C230 C229 H229 120.0 . . ?
C225 C230 H230 120.1 . . ?
C229 C230 C225 119.9(8) . . ?
C229 C230 H230 120.1 . . ?
O84 C232 O85 125.1(6) . . ?
O84 C232 C233 118.1(6) . . ?
O85 C232 C233 116.8(6) . . ?
C234 C233 C232 121.1(7) . . ?
C234 C233 C238 119.8(6) . . ?
C238 C233 C232 119.1(6) . . ?
C233 C234 H234 119.4 . . ?
C235 C234 C233 121.1(8) . . ?
C235 C234 H234 119.4 . . ?
C234 C235 H235 120.4 . . ?
C234 C235 C236 119.1(8) . . ?
C236 C235 H235 120.4 . . ?
C235 C236 H236 119.8 . . ?
C237 C236 C235 120.3(8) . . ?
C237 C236 H236 119.8 . . ?
C236 C237 H237 119.7 . . ?
C238 C237 C236 120.6(8) . . ?
C238 C237 H237 119.7 . . ?
C233 C238 H238 120.5 . . ?
C237 C238 C233 119.0(8) . . ?
C237 C238 H238 120.5 . . ?
O68 C239 C240 116.6(5) . . ?
O69 C239 O68 125.8(6) . . ?
O69 C239 C240 117.6(5) . . ?
C241 C240 C239 120.7(5) . . ?
C245 C240 C239 119.8(6) . . ?
C245 C240 C241 119.6(6) . . ?
C240 C241 H241 119.8 . . ?
C242 C241 C240 120.3(6) . . ?
C242 C241 H241 119.8 . . ?
C241 C242 H242 120.0 . . ?
C243 C242 C241 120.0(7) . . ?
C243 C242 H242 120.0 . . ?
C242 C243 H243 119.9 . . ?
C242 C243 C244 120.2(6) . . ?
C244 C243 H243 119.9 . . ?
C243 C244 H244 120.0 . . ?
C243 C244 C245 119.9(7) . . ?
C245 C244 H244 120.0 . . ?
C240 C245 C244 120.0(6) . . ?
C240 C245 H245 120.0 . . ?
C244 C245 H245 120.0 . . ?
O66 C246 C247 116.6(5) . . ?
O67 C246 O66 126.0(5) . . ?
O67 C246 C247 117.4(5) . . ?
C248 C247 C246 120.0(6) . . ?
C248 C247 C253 120.1(6) . . ?
C253 C247 C246 119.9(6) . . ?
C247 C248 H248 120.0 . . ?
C247 C248 C249 120.0(7) . . ?
C249 C248 H248 120.0 . . ?
C248 C249 H249 120.0 . . ?
C250 C249 C248 119.9(7) . . ?
C250 C249 H249 120.0 . . ?
C249 C250 H250 119.4 . . ?
C251 C250 C249 121.2(6) . . ?
C251 C250 H250 119.4 . . ?
C250 C251 H251 120.3 . . ?
C250 C251 C253 119.4(7) . . ?
C253 C251 H251 120.3 . . ?
C247 C253 C251 119.3(7) . . ?
C247 C253 H253 120.3 . . ?
C251 C253 H253 120.3 . . ?
O62 C254 C255 117.2(6) . . ?
O63 C254 O62 123.0(5) . . ?
O63 C254 C255 119.8(6) . . ?
C256 C255 C254 118.8(6) . . ?
C260 C255 C254 119.5(7) . . ?
C260 C255 C256 121.6(7) . . ?
C255 C256 H256 120.6 . . ?
C257 C256 C255 118.8(8) . . ?
C257 C256 H256 120.6 . . ?
C256 C257 H257 119.8 . . ?
C258 C257 C256 120.4(9) . . ?
C258 C257 H257 119.8 . . ?
C257 C258 H258 119.9 . . ?
C257 C258 C259 120.3(8) . . ?
C259 C258 H258 119.9 . . ?
C258 C259 H259 119.5 . . ?
C258 C259 C260 120.9(8) . . ?
C260 C259 H259 119.5 . . ?
C255 C260 C259 117.9(8) . . ?
C255 C260 H260 121.0 . . ?
C259 C260 H260 121.0 . . ?
N4 C268 C269 178.0(9) . . ?
C268 C269 H26A 109.1 . . ?
C268 C269 H26B 109.1 . . ?
C268 C269 H26C 110.1 . . ?
H26A C269 H26B 109.5 . . ?
H26A C269 H26C 109.5 . . ?
H26B C269 H26C 109.5 . . ?
N3 C270 C271 179.2(10) . . ?
C270 C271 H27A 110.7 . . ?
C270 C271 H27B 109.0 . . ?
C270 C271 H27C 108.7 . . ?
H27A C271 H27B 109.4 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
H30A C302 H30B 109.5 . . ?
H30A C302 H30C 109.5 . . ?
H30B C302 H30C 109.5 . . ?
C303 C302 H30A 110.6 . . ?
C303 C302 H30B 109.2 . . ?
C303 C302 H30C 108.5 . . ?
N5 C303 C302 179.1(14) . . ?
H30D C308 H30E 109.5 . . ?
H30D C308 H30F 109.5 . . ?
H30E C308 H30F 109.4 . . ?
C309 C308 H30D 113.8 . . ?
C309 C308 H30E 106.3 . . ?
C309 C308 H30F 108.3 . . ?
N6 C309 C308 176(2) . . ?
H30G C300 H30H 109.5 . . ?
H30G C300 H30I 109.5 . . ?
H30H C300 H30I 109.5 . . ?
C301 C300 H30G 107.9 . . ?
C301 C300 H30H 110.5 . . ?
C301 C300 H30I 110.1 . . ?
N7 C301 C300 176.8(15) . . ?
H30J C306 H30K 109.5 . . ?
H30J C306 H30L 109.4 . . ?
H30K C306 H30L 109.5 . . ?
C307 C306 H30J 113.5 . . ?
C307 C306 H30K 111.0 . . ?
C307 C306 H30L 103.8 . . ?
N8 C307 C306 179(2) . . ?
H30M C304 H30N 109.5 . . ?
H30M C304 H30O 109.5 . . ?
H30N C304 H30O 109.5 . . ?
C305 C304 H30M 112.3 . . ?
C305 C304 H30N 107.2 . . ?
C305 C304 H30O 108.8 . . ?
N9 C305 C304 178(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 Ti10 O11 Ti15 171.5(5) . . . . ?
Co1 Ti10 O16 Ti9 58.4(5) . . . . ?
Co1 O1 C112 O2 21.7(11) . . . . ?
Co1 O1 C112 C113 -154.5(6) . . . . ?
Co1 O8 C1 O4 8.6(9) . . . . ?
Co1 O8 C1 C2 -172.2(4) . . . . ?
Co1 O9 C261 O10 9.9(11) . . . . ?
Co1 O9 C261 C262 -171.7(7) . . . . ?
Co2 O33 C92 O32 -13.3(11) . . . . ?
Co2 O33 C92 C93 165.3(5) . . . . ?
Co2 O38 C57 O37 -12.5(8) . . . . ?
Co2 O38 C57 C64 167.1(5) . . . . ?
Co2 O39 C65 O40 -1.4(10) . . . . ?
Co2 O39 C65 C66 176.9(4) . . . . ?
Co2 O46 C86 O47 -75.3(7) . . . . ?
Co2 O46 C86 C87 106.4(5) . . . . ?
Co3 O38 C57 O37 87.8(7) . . . . ?
Co3 O38 C57 C64 -92.5(6) . . . . ?
Co3 O40 C65 O39 3.6(10) . . . . ?
Co3 O40 C65 C66 -174.7(4) . . . . ?
Co3 O41 C72 O42 4.5(9) . . . . ?
Co3 O41 C72 C73 -174.7(4) . . . . ?
Co3 O44 C50 O43 25.8(9) . . . . ?
Co3 O44 C50 C51 -154.9(4) . . . . ?
Co4 O13 C15 O12 7.8(11) . . . . ?
Co4 O13 C15 C16 -171.9(5) . . . . ?
Co4 O18 C22 O19 2.2(10) . . . . ?
Co4 O18 C22 C23 -177.9(4) . . . . ?
Co4 O20 C36 O21 19.9(10) . . . . ?
Co4 O20 C36 C37 -158.8(5) . . . . ?
Co4 O22 C29 O23 23.9(11) . . . . ?
Co4 O22 C29 C30 -155.7(5) . . . . ?
Co5 Ti12 O26 Ti9 -176.9(4) . . . . ?
Co5 Ti12 O48 Ti13 -174.3(8) . . . . ?
Co5 O27 C43 O28 -5.9(8) . . . . ?
Co5 O27 C43 C44 174.4(4) . . . . ?
Co5 O29 C79 O30 61.5(6) . . . . ?
Co5 O29 C79 C80 -118.7(5) . . . . ?
Ti9 Ti10 O11 Co1 -172.69(15) . . . . ?
Ti9 Ti10 O11 Ti15 -1.1(3) . . . . ?
Ti9 Ti15 O11 Co1 171.0(2) . . . . ?
Ti9 Ti15 O11 Ti10 1.1(3) . . . . ?
Ti9 Ti15 O17 Co4 176.4(5) . . . . ?
Ti9 O21 C36 O20 22.2(14) . . . . ?
Ti9 O21 C36 C37 -159.1(6) . . . . ?
Ti9 O23 C29 O22 14.5(10) . . . . ?
Ti9 O23 C29 C30 -165.9(5) . . . . ?
Ti9 O24 C106 O25 -24.7(9) . . . . ?
Ti9 O24 C106 C05L 154.5(4) . . . . ?
Ti10 Ti9 O26 Co5 -119.5(3) . . . . ?
Ti10 Ti9 O26 Ti12 56.2(3) . . . . ?
Ti10 Ti11 O7 Co1 -102.6(4) . . . . ?
Ti10 O10 C261 O9 -11.6(11) . . . . ?
Ti10 O10 C261 C262 169.9(7) . . . . ?
Ti10 O14 C99 O15 6.1(11) . . . . ?
Ti10 O14 C99 C100 -175.3(6) . . . . ?
Ti11 Ti10 O11 Co1 -48.15(16) . . . . ?
Ti11 Ti10 O11 Ti15 123.4(3) . . . . ?
Ti11 Ti10 O16 Ti9 -70.6(4) . . . . ?
Ti11 O15 C99 O14 -0.4(11) . . . . ?
Ti11 O15 C99 C100 -179.1(6) . . . . ?
Ti11 O32 C92 O33 12.2(11) . . . . ?
Ti11 O32 C92 C93 -166.4(5) . . . . ?
Ti11 O46 C86 O47 58.0(8) . . . . ?
Ti11 O46 C86 C87 -120.2(5) . . . . ?
Ti12 O25 C106 O24 -19.5(10) . . . . ?
Ti12 O25 C106 C05L 161.2(4) . . . . ?
Ti12 O28 C43 O27 4.5(8) . . . . ?
Ti12 O28 C43 C44 -175.7(4) . . . . ?
Ti12 O47 C86 O46 -34.6(9) . . . . ?
Ti12 O47 C86 C87 143.6(5) . . . . ?
Ti13 O29 C79 O30 -65.6(7) . . . . ?
Ti13 O29 C79 C80 114.3(5) . . . . ?
Ti13 O42 C72 O41 35.7(9) . . . . ?
Ti13 O42 C72 C73 -145.1(5) . . . . ?
Ti13 O43 C50 O44 -4.7(9) . . . . ?
Ti13 O43 C50 C51 176.1(4) . . . . ?
Ti14 Ti16 O3 Co1 -165.5(4) . . . . ?
Ti14 Ti16 O6 Co5 -77.2(3) . . . . ?
Ti14 Ti16 O6 Ti15 104.19(18) . . . . ?
Ti14 Ti16 O31 Ti13 146.6(4) . . . . ?
Ti14 O2 C112 O1 -29.0(12) . . . . ?
Ti14 O2 C112 C113 147.7(7) . . . . ?
Ti14 O34 C8 O35 0.4(10) . . . . ?
Ti14 O34 C8 C9 -176.9(4) . . . . ?
Ti14 O37 C57 O38 -0.1(17) . . . . ?
Ti15 Ti9 O16 Ti10 -41.6(3) . . . . ?
Ti15 Ti9 O26 Co5 -54.8(3) . . . . ?
Ti15 Ti9 O26 Ti12 120.9(3) . . . . ?
Ti15 Ti16 O3 Co1 -13.3(2) . . . . ?
Ti15 Ti16 O3 Ti14 152.20(15) . . . . ?
Ti15 Ti16 O6 Co5 178.6(4) . . . . ?
Ti15 Ti16 O31 Ti13 51.5(4) . . . . ?
Ti15 Ti16 O31 Ti14 -95.12(19) . . . . ?
Ti15 O4 C1 O8 57.2(8) . . . . ?
Ti15 O4 C1 C2 -122.1(5) . . . . ?
Ti15 O12 C15 O13 -2.5(11) . . . . ?
Ti15 O12 C15 C16 177.2(5) . . . . ?
Ti15 O19 C22 O18 11.2(11) . . . . ?
Ti15 O19 C22 C23 -168.6(5) . . . . ?
Ti16 Ti14 O3 Co1 165.7(4) . . . . ?
Ti16 Ti14 O45 Co2 123.11(17) . . . . ?
Ti16 Ti14 O45 Ti11 -70.7(3) . . . . ?
Ti16 Ti15 O11 Co1 50.8(2) . . . . ?
Ti16 Ti15 O11 Ti10 -119.1(3) . . . . ?
Ti16 Ti15 O17 Co4 -138.34(14) . . . . ?
Ti16 Ti15 O17 Ti9 45.3(4) . . . . ?
Ti16 O4 C1 O8 -69.9(8) . . . . ?
Ti16 O4 C1 C2 110.9(5) . . . . ?
Ti16 O30 C79 O29 6.3(7) . . . . ?
Ti16 O30 C79 C80 -173.6(4) . . . . ?
Ti16 O35 C8 O34 -9.6(9) . . . . ?
Ti16 O35 C8 C9 167.8(4) . . . . ?
O1 C112 C113 C114 -170.4(6) . . . . ?
O1 C112 C113 C118 12.2(11) . . . . ?
O2 Ti14 O3 Co1 -37.1(3) . . . . ?
O2 Ti14 O3 Ti16 157.3(2) . . . . ?
O2 Ti14 O45 Co2 -104.6(2) . . . . ?
O2 Ti14 O45 Ti11 61.7(4) . . . . ?
O2 C112 C113 C114 12.9(9) . . . . ?
O2 C112 C113 C118 -164.4(6) . . . . ?
O3 Ti14 O45 Co2 163.7(2) . . . . ?
O3 Ti14 O45 Ti11 -30.0(4) . . . . ?
O3 Ti16 O6 Co5 -117.9(2) . . . . ?
O3 Ti16 O6 Ti15 63.5(2) . . . . ?
O3 Ti16 O31 Ti13 132.3(3) . . . . ?
O3 Ti16 O31 Ti14 -14.34(17) . . . . ?
O4 Ti15 O11 Co1 9.0(2) . . . . ?
O4 Ti15 O11 Ti10 -160.9(3) . . . . ?
O4 Ti16 O3 Co1 31.4(3) . . . . ?
O4 Ti16 O3 Ti14 -163.1(2) . . . . ?
O4 Ti16 O6 Co5 163.5(3) . . . . ?
O4 Ti16 O6 Ti15 -15.1(2) . . . . ?
O4 Ti16 O31 Ti13 137.0(5) . . . . ?
O4 Ti16 O31 Ti14 -9.6(7) . . . . ?
O4 C1 C2 C3 14.6(9) . . . . ?
O4 C1 C2 C7 -164.6(6) . . . . ?
O5 Ti10 O11 Co1 -90.50(19) . . . . ?
O5 Ti10 O11 Ti15 81.1(4) . . . . ?
O5 Ti10 O16 Ti9 -56.1(4) . . . . ?
O5 Ti11 O7 Co1 -88.1(3) . . . . ?
O5 Ti11 O7 Ti10 14.47(18) . . . . ?
O5 Ti12 O26 Co5 114.20(18) . . . . ?
O5 Ti12 O26 Ti9 -62.7(3) . . . . ?
O5 Ti12 O48 Co5 -108.32(16) . . . . ?
O5 Ti12 O48 Ti13 77.3(8) . . . . ?
O6 Ti15 O11 Co1 83.4(3) . . . . ?
O6 Ti15 O11 Ti10 -86.5(4) . . . . ?
O6 Ti15 O17 Co4 -134.1(2) . . . . ?
O6 Ti15 O17 Ti9 49.6(3) . . . . ?
O6 Ti16 O3 Co1 -44.5(3) . . . . ?
O6 Ti16 O3 Ti14 120.96(19) . . . . ?
O6 Ti16 O31 Ti13 26.2(3) . . . . ?
O6 Ti16 O31 Ti14 -120.38(18) . . . . ?
O7 Ti10 O11 Co1 -16.50(17) . . . . ?
O7 Ti10 O11 Ti15 155.1(4) . . . . ?
O8 C1 C2 C3 -164.6(7) . . . . ?
O8 C1 C2 C7 16.1(10) . . . . ?
O9 C261 C262 C263 -3.4(14) . . . . ?
O9 C261 C262 C267 -179.3(12) . . . . ?
O10 Ti10 O11 Co1 71.4(2) . . . . ?
O10 Ti10 O11 Ti15 -117.1(4) . . . . ?
O10 Ti10 O16 Ti9 138.3(3) . . . . ?
O10 C261 C262 C263 175.2(9) . . . . ?
O10 C261 C262 C267 -0.8(17) . . . . ?
O11 Ti10 O16 Ti9 47.5(4) . . . . ?
O11 Ti15 O17 Co4 133.5(2) . . . . ?
O11 Ti15 O17 Ti9 -42.8(3) . . . . ?
O12 Ti15 O11 Co1 -70.7(3) . . . . ?
O12 Ti15 O11 Ti10 119.4(4) . . . . ?
O12 Ti15 O17 Co4 42.8(3) . . . . ?
O12 Ti15 O17 Ti9 -133.5(3) . . . . ?
O12 C15 C16 C17 173.9(7) . . . . ?
O12 C15 C16 C21 -7.1(10) . . . . ?
O13 C15 C16 C17 -6.3(11) . . . . ?
O13 C15 C16 C21 172.6(7) . . . . ?
O14 Ti10 O11 Co1 47.2(10) . . . . ?
O14 Ti10 O11 Ti15 -141.2(8) . . . . ?
O14 Ti10 O16 Ti9 -142.8(4) . . . . ?
O14 C99 C100 C101 -164.4(8) . . . . ?
O14 C99 C100 C252 7.5(16) . . . . ?
O15 Ti11 O7 Co1 -175.1(3) . . . . ?
O15 Ti11 O7 Ti10 -72.5(2) . . . . ?
O15 C99 C100 C101 14.4(12) . . . . ?
O15 C99 C100 C252 -173.7(11) . . . . ?
O16 Ti9 O26 Co5 -131.4(3) . . . . ?
O16 Ti9 O26 Ti12 44.3(3) . . . . ?
O16 Ti10 O11 Co1 170.22(19) . . . . ?
O16 Ti10 O11 Ti15 -18.2(4) . . . . ?
O17 Ti9 O16 Ti10 -62.1(4) . . . . ?
O17 Ti9 O26 Co5 -40.0(3) . . . . ?
O17 Ti9 O26 Ti12 135.7(3) . . . . ?
O17 Ti15 O11 Co1 -170.7(2) . . . . ?
O17 Ti15 O11 Ti10 19.4(4) . . . . ?
O18 C22 C23 C24 7.1(10) . . . . ?
O18 C22 C23 C28 -174.8(7) . . . . ?
O19 Ti15 O11 Co1 4.4(10) . . . . ?
O19 Ti15 O11 Ti10 -165.5(6) . . . . ?
O19 Ti15 O17 Co4 -45.3(2) . . . . ?
O19 Ti15 O17 Ti9 138.3(3) . . . . ?
O19 C22 C23 C24 -173.0(7) . . . . ?
O19 C22 C23 C28 5.1(10) . . . . ?
O20 C36 C37 C38 169.2(7) . . . . ?
O20 C36 C37 C42 -8.8(11) . . . . ?
O21 Ti9 O16 Ti10 -156.4(4) . . . . ?
O21 C36 C37 C38 -9.6(11) . . . . ?
O21 C36 C37 C42 172.5(7) . . . . ?
O22 C29 C30 C31 157.4(7) . . . . ?
O22 C29 C30 C35 -26.2(10) . . . . ?
O23 Ti9 O26 Co5 48.1(3) . . . . ?
O23 Ti9 O26 Ti12 -136.2(3) . . . . ?
O23 C29 C30 C31 -22.2(10) . . . . ?
O23 C29 C30 C35 154.2(6) . . . . ?
O24 Ti9 O16 Ti10 122.0(4) . . . . ?
O24 Ti9 O26 Co5 137.9(3) . . . . ?
O24 Ti9 O26 Ti12 -46.4(3) . . . . ?
O25 Ti12 O26 Co5 -159.52(18) . . . . ?
O25 Ti12 O26 Ti9 23.6(3) . . . . ?
O26 Ti9 O16 Ti10 31.2(4) . . . . ?
O26 Ti12 O48 Co5 -13.38(17) . . . . ?
O26 Ti12 O48 Ti13 172.3(7) . . . . ?
O27 C43 C44 C46 171.9(6) . . . . ?
O27 C43 C44 C49 -6.8(8) . . . . ?
O28 Ti12 O26 Co5 -77.29(18) . . . . ?
O28 Ti12 O26 Ti9 105.8(3) . . . . ?
O28 Ti12 O48 Co5 75.28(16) . . . . ?
O28 Ti12 O48 Ti13 -99.1(7) . . . . ?
O28 C43 C44 C46 -7.9(8) . . . . ?
O28 C43 C44 C49 173.4(6) . . . . ?
O29 C79 C80 C81 -1.3(9) . . . . ?
O29 C79 C80 C85 177.7(6) . . . . ?
O30 Ti16 O3 Co1 156.8(5) . . . . ?
O30 Ti16 O3 Ti14 -37.7(7) . . . . ?
O30 Ti16 O6 Co5 56.3(2) . . . . ?
O30 Ti16 O6 Ti15 -122.3(2) . . . . ?
O30 Ti16 O31 Ti13 -60.6(3) . . . . ?
O30 Ti16 O31 Ti14 152.77(18) . . . . ?
O30 C79 C80 C81 178.6(6) . . . . ?
O30 C79 C80 C85 -2.4(9) . . . . ?
O31 Ti13 O36 Co2 44.6(4) . . . . ?
O31 Ti13 O36 Co3 -114.4(2) . . . . ?
O31 Ti14 O3 Co1 150.9(3) . . . . ?
O31 Ti14 O3 Ti16 -14.78(17) . . . . ?
O31 Ti14 O45 Co2 83.9(2) . . . . ?
O31 Ti14 O45 Ti11 -109.9(3) . . . . ?
O31 Ti16 O3 Co1 -150.0(3) . . . . ?
O31 Ti16 O3 Ti14 15.50(18) . . . . ?
O31 Ti16 O6 Co5 -32.2(3) . . . . ?
O31 Ti16 O6 Ti15 149.2(2) . . . . ?
O32 Ti11 O7 Co1 103.2(3) . . . . ?
O32 Ti11 O7 Ti10 -154.23(19) . . . . ?
O32 C92 C93 C94 -168.4(7) . . . . ?
O32 C92 C93 C98 15.7(11) . . . . ?
O33 C92 C93 C94 12.9(11) . . . . ?
O33 C92 C93 C98 -163.0(8) . . . . ?
O34 Ti14 O3 Co1 -122.7(3) . . . . ?
O34 Ti14 O3 Ti16 71.68(19) . . . . ?
O34 C8 C9 C10 -172.1(7) . . . . ?
O34 C8 C9 C14 7.0(10) . . . . ?
O35 Ti16 O3 Co1 113.6(3) . . . . ?
O35 Ti16 O3 Ti14 -80.9(2) . . . . ?
O35 Ti16 O6 Co5 112.9(4) . . . . ?
O35 Ti16 O6 Ti15 -65.7(5) . . . . ?
O35 Ti16 O31 Ti13 -137.7(3) . . . . ?
O35 Ti16 O31 Ti14 75.68(19) . . . . ?
O35 C8 C9 C10 10.4(10) . . . . ?
O35 C8 C9 C14 -170.6(6) . . . . ?
O37 Ti14 O3 Co1 -124.0(9) . . . . ?
O37 Ti14 O3 Ti16 70.3(10) . . . . ?
O37 Ti14 O45 Co2 -15.9(2) . . . . ?
O37 Ti14 O45 Ti11 150.4(3) . . . . ?
O37 C57 C64 C59 -173.6(6) . . . . ?
O37 C57 C64 C63 3.9(9) . . . . ?
O38 C57 C64 C59 6.7(10) . . . . ?
O38 C57 C64 C63 -175.8(6) . . . . ?
O39 C65 C66 C67 -176.0(6) . . . . ?
O39 C65 C66 C71 4.7(9) . . . . ?
O40 C65 C66 C67 2.4(9) . . . . ?
O40 C65 C66 C71 -176.9(6) . . . . ?
O41 C72 C73 C74 -4.1(9) . . . . ?
O41 C72 C73 C78 178.9(7) . . . . ?
O42 Ti13 O36 Co2 127.2(3) . . . . ?
O42 Ti13 O36 Co3 -31.8(2) . . . . ?
O42 C72 C73 C74 176.7(6) . . . . ?
O42 C72 C73 C78 -0.3(10) . . . . ?
O43 Ti13 O36 Co2 -145.1(3) . . . . ?
O43 Ti13 O36 Co3 55.9(2) . . . . ?
O43 C50 C51 C52 -176.6(5) . . . . ?
O43 C50 C51 C56 -2.1(8) . . . . ?
O44 C50 C51 C52 4.1(8) . . . . ?
O44 C50 C51 C56 178.6(6) . . . . ?
O45 Ti11 O7 Co1 11.6(4) . . . . ?
O45 Ti11 O7 Ti10 114.20(19) . . . . ?
O45 Ti14 O3 Co1 58.1(3) . . . . ?
O45 Ti14 O3 Ti16 -107.58(19) . . . . ?
O46 C86 C87 C066 -174.1(6) . . . . ?
O46 C86 C87 C91 9.5(9) . . . . ?
O47 Ti12 O26 Co5 -128.1(8) . . . . ?
O47 Ti12 O26 Ti9 55.0(10) . . . . ?
O47 Ti12 O48 Co5 158.58(16) . . . . ?
O47 Ti12 O48 Ti13 -15.7(8) . . . . ?
O47 C86 C87 C066 7.6(9) . . . . ?
O47 C86 C87 C91 -168.8(6) . . . . ?
O48 Ti12 O26 Co5 14.18(18) . . . . ?
O48 Ti12 O26 Ti9 -162.7(3) . . . . ?
O48 Ti13 O36 Co2 -49.9(4) . . . . ?
O48 Ti13 O36 Co3 151.1(2) . . . . ?
C1 C2 C3 C4 -179.8(8) . . . . ?
C1 C2 C7 C6 177.1(7) . . . . ?
C2 C3 C4 C5 3.5(14) . . . . ?
C3 C2 C7 C6 -2.2(11) . . . . ?
C3 C4 C5 C6 -3.8(15) . . . . ?
C4 C5 C6 C7 1.1(14) . . . . ?
C04F C47 C48 C49 0.5(11) . . . . ?
C5 C6 C7 C2 1.9(13) . . . . ?
C05L C107 C108 C109 -0.7(11) . . . . ?
C7 C2 C3 C4 -0.5(12) . . . . ?
C8 C9 C10 C11 -179.2(9) . . . . ?
C8 C9 C14 C13 179.0(7) . . . . ?
C9 C10 C11 C12 -0.2(17) . . . . ?
C10 C9 C14 C13 -2.0(12) . . . . ?
C10 C11 C12 C13 -1.2(18) . . . . ?
C11 C12 C13 C14 1.0(16) . . . . ?
C12 C13 C14 C9 0.6(13) . . . . ?
C14 C9 C10 C11 1.7(14) . . . . ?
C15 C16 C17 C18 179.7(8) . . . . ?
C15 C16 C21 C20 -179.2(8) . . . . ?
C16 C17 C18 C19 -0.3(15) . . . . ?
C17 C16 C21 C20 -0.2(12) . . . . ?
C17 C18 C19 C20 -0.7(17) . . . . ?
C18 C19 C20 C21 1.2(17) . . . . ?
C19 C20 C21 C16 -0.8(14) . . . . ?
C21 C16 C17 C18 0.8(13) . . . . ?
C22 C23 C24 C25 176.7(7) . . . . ?
C22 C23 C28 C27 -176.6(8) . . . . ?
C23 C24 C25 C26 0.5(15) . . . . ?
C24 C23 C28 C27 1.5(13) . . . . ?
C24 C25 C26 C27 0.3(18) . . . . ?
C25 C26 C27 C28 -0.3(18) . . . . ?
C26 C27 C28 C23 -0.7(16) . . . . ?
C28 C23 C24 C25 -1.4(12) . . . . ?
C29 C30 C31 C32 178.8(7) . . . . ?
C29 C30 C35 C34 -177.2(7) . . . . ?
C30 C31 C32 C33 -2.6(12) . . . . ?
C31 C30 C35 C34 -0.8(11) . . . . ?
C31 C32 C33 C34 1.1(13) . . . . ?
C32 C33 C34 C35 0.6(13) . . . . ?
C33 C34 C35 C30 -0.7(12) . . . . ?
C35 C30 C31 C32 2.4(11) . . . . ?
C36 C37 C38 C39 -178.2(9) . . . . ?
C36 C37 C42 C41 179.7(8) . . . . ?
C37 C38 C39 C40 -1.9(16) . . . . ?
C38 C37 C42 C41 1.8(13) . . . . ?
C38 C39 C40 C41 2.4(17) . . . . ?
C39 C40 C41 C42 -0.8(17) . . . . ?
C40 C41 C42 C37 -1.3(14) . . . . ?
C42 C37 C38 C39 -0.3(14) . . . . ?
C43 C44 C46 C04F -179.5(6) . . . . ?
C43 C44 C49 C48 -179.2(6) . . . . ?
C46 C04F C47 C48 0.8(12) . . . . ?
C46 C44 C49 C48 2.1(10) . . . . ?
C47 C04F C46 C44 -0.6(11) . . . . ?
C47 C48 C49 C44 -1.9(10) . . . . ?
C49 C44 C46 C04F -0.8(10) . . . . ?
C50 C51 C52 C53 175.4(6) . . . . ?
C50 C51 C56 C55 -174.9(6) . . . . ?
C51 C52 C53 C54 -1.7(10) . . . . ?
C52 C51 C56 C55 -0.2(10) . . . . ?
C52 C53 C54 C55 2.1(11) . . . . ?
C53 C54 C55 C56 -1.6(11) . . . . ?
C54 C55 C56 C51 0.7(11) . . . . ?
C56 C51 C52 C53 0.8(9) . . . . ?
C59 C60 C61 C62 2.4(13) . . . . ?
C60 C59 C64 C57 176.8(6) . . . . ?
C60 C59 C64 C63 -0.6(11) . . . . ?
C60 C61 C62 C63 -2.6(13) . . . . ?
C61 C62 C63 C64 1.3(12) . . . . ?
C62 C63 C64 C57 -177.1(7) . . . . ?
C62 C63 C64 C59 0.4(11) . . . . ?
C64 C59 C60 C61 -0.7(12) . . . . ?
C65 C66 C67 C68 -179.9(6) . . . . ?
C65 C66 C71 C70 179.0(7) . . . . ?
C66 C67 C68 C69 1.5(12) . . . . ?
C066 C87 C91 C90 -0.5(11) . . . . ?
C066 C88 C89 C90 0.0(13) . . . . ?
C67 C66 C71 C70 -0.3(11) . . . . ?
C67 C68 C69 C70 -1.4(13) . . . . ?
C68 C69 C70 C71 0.5(13) . . . . ?
C69 C70 C71 C66 0.4(13) . . . . ?
C71 C66 C67 C68 -0.6(10) . . . . ?
C72 C73 C74 C75 -178.6(7) . . . . ?
C72 C73 C78 C77 179.9(8) . . . . ?
C73 C74 C75 C76 -0.5(12) . . . . ?
C74 C73 C78 C77 2.7(12) . . . . ?
C74 C75 C76 C77 1.1(13) . . . . ?
C75 C76 C77 C78 0.2(15) . . . . ?
C76 C77 C78 C73 -2.1(14) . . . . ?
C78 C73 C74 C75 -1.5(11) . . . . ?
C79 C80 C81 C82 179.0(9) . . . . ?
C79 C80 C85 C84 -179.3(8) . . . . ?
C80 C81 C82 C83 0.3(18) . . . . ?
C81 C80 C85 C84 -0.3(12) . . . . ?
C81 C82 C83 C84 0(2) . . . . ?
C82 C83 C84 C85 0(2) . . . . ?
C83 C84 C85 C80 0.4(16) . . . . ?
C85 C80 C81 C82 0.0(13) . . . . ?
C86 C87 C91 C90 175.9(6) . . . . ?
C87 C066 C88 C89 0.2(11) . . . . ?
C88 C066 C87 C86 -176.3(6) . . . . ?
C88 C066 C87 C91 0.1(10) . . . . ?
C88 C89 C90 C91 -0.4(13) . . . . ?
C89 C90 C91 C87 0.6(12) . . . . ?
C92 C93 C94 C95 -176.4(8) . . . . ?
C92 C93 C98 C97 178.6(11) . . . . ?
C93 C94 C95 C96 1.4(16) . . . . ?
C94 C93 C98 C97 2.6(17) . . . . ?
C94 C95 C96 C97 -4.4(19) . . . . ?
C95 C96 C97 C98 6(2) . . . . ?
C96 C97 C98 C93 -6(2) . . . . ?
C98 C93 C94 C95 -0.5(14) . . . . ?
C99 C100 C101 C102 178.7(9) . . . . ?
C99 C100 C252 C104 -179.9(14) . . . . ?
C100 C101 C102 C103 3.3(18) . . . . ?
C101 C100 C252 C104 -8(2) . . . . ?
C101 C102 C103 C104 -12(2) . . . . ?
C102 C103 C104 C252 11(3) . . . . ?
C103 C104 C252 C100 -1(3) . . . . ?
C106 C05L C107 C108 -179.0(6) . . . . ?
C106 C05L C111 C110 179.3(6) . . . . ?
C107 C05L C106 O24 -168.8(6) . . . . ?
C107 C05L C106 O25 10.5(9) . . . . ?
C107 C05L C111 C110 -1.8(10) . . . . ?
C107 C108 C109 C110 -1.0(12) . . . . ?
C108 C109 C110 C111 1.4(12) . . . . ?
C109 C110 C111 C05L 0.1(11) . . . . ?
C111 C05L C106 O24 10.1(9) . . . . ?
C111 C05L C106 O25 -170.6(6) . . . . ?
C111 C05L C107 C108 2.1(10) . . . . ?
C112 C113 C114 C115 -177.4(8) . . . . ?
C112 C113 C118 C117 177.3(9) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C113 C118 C117 0.0 . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C117 C118 C113 0.0 . . . . ?
C118 C113 C114 C115 0.0 . . . . ?
C252 C100 C101 C102 6.6(17) . . . . ?
C261 C262 C263 C264 -177.5(11) . . . . ?
C261 C262 C267 C266 -179.9(11) . . . . ?
C262 C263 C264 C265 -4.7(19) . . . . ?
C263 C262 C267 C266 4(2) . . . . ?
C263 C264 C265 C266 8(2) . . . . ?
C264 C265 C266 C267 -5(2) . . . . ?
C265 C266 C267 C262 -1(2) . . . . ?
C267 C262 C263 C264 -2(2) . . . . ?
Co6 Ti8 O50 Ti3 -177.0(4) . . . . ?
Co6 Ti8 O61 Ti7 -170.8(8) . . . . ?
Co6 O62 C254 O63 61.5(7) . . . . ?
Co6 O62 C254 C255 -118.3(5) . . . . ?
Co6 O67 C246 O66 -4.1(8) . . . . ?
Co6 O67 C246 C247 176.4(4) . . . . ?
Co7 O69 C239 O68 27.5(10) . . . . ?
Co7 O69 C239 C240 -154.7(4) . . . . ?
Co7 O71 C174 O70 21.8(9) . . . . ?
Co7 O71 C174 C175 -157.1(5) . . . . ?
Co7 O72 C195 O73 50.8(17) . . . . ?
Co7 O72 C195 C201 -128.4(13) . . . . ?
Co7 O74 C202 O75 2.4(9) . . . . ?
Co7 O74 C202 C203 -177.5(4) . . . . ?
Co7 O76 C181 O77 0.3(11) . . . . ?
Co7 O76 C181 C182 179.3(5) . . . . ?
Co8 Ti2 O81 Ti1 170.1(5) . . . . ?
Co8 Ti2 O98 Ti3 60.9(4) . . . . ?
Co8 O80 C188 O79 9.4(10) . . . . ?
Co8 O80 C188 C189 -169.8(5) . . . . ?
Co8 O82 C210 O83 12.0(9) . . . . ?
Co8 O82 C210 C211 -167.4(7) . . . . ?
Co8 O84 C232 O85 19.1(10) . . . . ?
Co8 O84 C232 C233 -161.9(5) . . . . ?
Co9 O55 C146 O54 -0.6(10) . . . . ?
Co9 O55 C146 C147 179.0(4) . . . . ?
Co9 O58 C130 O57 11.0(9) . . . . ?
Co9 O58 C130 C131 -167.0(4) . . . . ?
Co9 O60 C137 O59 21.5(10) . . . . ?
Co9 O60 C137 C138 -158.8(4) . . . . ?
Co10 O54 C146 O55 -2.5(10) . . . . ?
Co10 O54 C146 C147 177.9(4) . . . . ?
Co10 O65 C153 O64 -74.4(6) . . . . ?
Co10 O65 C153 C154 107.0(5) . . . . ?
Co10 O91 C224 O53 2.0(9) . . . . ?
Co10 O91 C224 C225 -179.0(4) . . . . ?
Co10 O92 C123 O93 -14.7(7) . . . . ?
Co10 O92 C123 C124 166.1(4) . . . . ?
Ti1 Ti3 O50 Co6 -55.2(2) . . . . ?
Ti1 Ti3 O50 Ti8 120.8(3) . . . . ?
Ti1 Ti3 O98 Ti2 -43.5(3) . . . . ?
Ti1 Ti4 O52 Ti7 52.7(4) . . . . ?
Ti1 Ti4 O52 Ti20 -92.82(19) . . . . ?
Ti1 Ti4 O86 Co8 -14.3(2) . . . . ?
Ti1 Ti4 O86 Ti20 152.17(16) . . . . ?
Ti1 Ti4 O94 Co6 178.9(4) . . . . ?
Ti1 O75 C202 O74 5.2(11) . . . . ?
Ti1 O75 C202 C203 -174.9(5) . . . . ?
Ti1 O77 C181 O76 2.1(11) . . . . ?
Ti1 O77 C181 C182 -176.8(5) . . . . ?
Ti1 O83 C210 O82 52.4(8) . . . . ?
Ti1 O83 C210 C211 -128.2(7) . . . . ?
Ti2 Ti3 O50 Co6 -120.0(3) . . . . ?
Ti2 Ti3 O50 Ti8 56.0(3) . . . . ?
Ti2 Ti6 O96 Co8 -101.3(4) . . . . ?
Ti2 O79 C188 O80 -17.4(10) . . . . ?
Ti2 O79 C188 C189 161.9(5) . . . . ?
Ti2 O97 C167 O95 12.2(10) . . . . ?
Ti2 O97 C167 C168 -167.4(4) . . . . ?
Ti3 Ti1 O78 Co7 177.4(4) . . . . ?
Ti3 Ti1 O81 Co8 171.0(2) . . . . ?
Ti3 Ti1 O81 Ti2 2.5(3) . . . . ?
Ti3 Ti2 O81 Co8 -172.64(16) . . . . ?
Ti3 Ti2 O81 Ti1 -2.6(3) . . . . ?
Ti3 O68 C239 O69 11.6(10) . . . . ?
Ti3 O68 C239 C240 -166.2(4) . . . . ?
Ti3 O70 C174 O71 25.9(11) . . . . ?
Ti3 O70 C174 C175 -155.1(5) . . . . ?
Ti3 O90 C160 O89 -23.3(9) . . . . ?
Ti3 O90 C160 C161 156.8(4) . . . . ?
Ti4 Ti1 O78 Co7 -139.66(14) . . . . ?
Ti4 Ti1 O78 Ti3 42.9(4) . . . . ?
Ti4 Ti1 O81 Co8 51.4(2) . . . . ?
Ti4 Ti1 O81 Ti2 -117.1(3) . . . . ?
Ti4 Ti20 O51 Co10 121.88(17) . . . . ?
Ti4 Ti20 O51 Ti6 -72.7(3) . . . . ?
Ti4 Ti20 O86 Co8 166.5(4) . . . . ?
Ti4 O63 C254 O62 6.6(7) . . . . ?
Ti4 O63 C254 C255 -173.6(4) . . . . ?
Ti4 O83 C210 O82 -73.8(8) . . . . ?
Ti4 O83 C210 C211 105.6(7) . . . . ?
Ti4 O88 C217 O87 -12.0(10) . . . . ?
Ti4 O88 C217 C218 168.3(7) . . . . ?
Ti6 Ti2 O81 Co8 -47.24(16) . . . . ?
Ti6 Ti2 O81 Ti1 122.9(3) . . . . ?
Ti6 Ti2 O98 Ti3 -69.0(4) . . . . ?
Ti6 O53 C224 O91 2.3(9) . . . . ?
Ti6 O53 C224 C225 -176.7(4) . . . . ?
Ti6 O65 C153 O64 54.8(8) . . . . ?
Ti6 O65 C153 C154 -123.9(5) . . . . ?
Ti6 O95 C167 O97 -8.7(9) . . . . ?
Ti6 O95 C167 C168 170.9(4) . . . . ?
Ti7 O57 C130 O58 31.9(9) . . . . ?
Ti7 O57 C130 C131 -150.1(5) . . . . ?
Ti7 O59 C137 O60 -0.5(9) . . . . ?
Ti7 O59 C137 C138 179.8(4) . . . . ?
Ti7 O62 C254 O63 -65.7(7) . . . . ?
Ti7 O62 C254 C255 114.5(5) . . . . ?
Ti8 O64 C153 O65 -36.3(8) . . . . ?
Ti8 O64 C153 C154 142.4(4) . . . . ?
Ti8 O66 C246 O67 4.0(9) . . . . ?
Ti8 O66 C246 C247 -176.5(4) . . . . ?
Ti8 O89 C160 O90 -21.4(9) . . . . ?
Ti8 O89 C160 C161 158.5(4) . . . . ?
Ti20 Ti4 O52 Ti7 145.5(4) . . . . ?
Ti20 Ti4 O86 Co8 -166.4(4) . . . . ?
Ti20 Ti4 O94 Co6 -78.8(2) . . . . ?
Ti20 Ti4 O94 Ti1 102.28(18) . . . . ?
Ti20 O85 C232 O84 -7.8(11) . . . . ?
Ti20 O85 C232 C233 173.2(5) . . . . ?
Ti20 O87 C217 O88 5.1(10) . . . . ?
Ti20 O87 C217 C218 -175.3(7) . . . . ?
Ti20 O93 C123 O92 8.8(14) . . . . ?
Ti20 O93 C123 C124 -172.0(7) . . . . ?
O50 Ti3 O98 Ti2 29.1(4) . . . . ?
O50 Ti8 O61 Co6 -13.92(16) . . . . ?
O50 Ti8 O61 Ti7 175.3(7) . . . . ?
O51 Ti6 O96 Co8 13.4(4) . . . . ?
O51 Ti6 O96 Ti2 114.75(19) . . . . ?
O51 Ti20 O86 Co8 59.9(3) . . . . ?
O51 Ti20 O86 Ti4 -106.6(2) . . . . ?
O52 Ti4 O86 Co8 -151.6(3) . . . . ?
O52 Ti4 O86 Ti20 14.80(18) . . . . ?
O52 Ti4 O94 Co6 -33.1(3) . . . . ?
O52 Ti4 O94 Ti1 148.02(19) . . . . ?
O52 Ti7 O56 Co9 -112.2(2) . . . . ?
O52 Ti7 O56 Co10 44.4(4) . . . . ?
O52 Ti20 O51 Co10 83.1(2) . . . . ?
O52 Ti20 O51 Ti6 -111.5(3) . . . . ?
O52 Ti20 O86 Co8 152.5(3) . . . . ?
O52 Ti20 O86 Ti4 -14.07(17) . . . . ?
O53 Ti6 O96 Co8 103.7(3) . . . . ?
O53 Ti6 O96 Ti2 -154.98(18) . . . . ?
O53 C224 C225 C226 163.8(6) . . . . ?
O53 C224 C225 C230 -15.9(10) . . . . ?
O54 C146 C147 C148 -179.4(6) . . . . ?
O54 C146 C147 C152 1.6(9) . . . . ?
O55 C146 C147 C148 1.0(9) . . . . ?
O55 C146 C147 C152 -178.0(6) . . . . ?
O57 Ti7 O56 Co9 -29.5(2) . . . . ?
O57 Ti7 O56 Co10 127.1(3) . . . . ?
O57 C130 C131 C132 -171.5(7) . . . . ?
O57 C130 C131 C136 8.9(10) . . . . ?
O58 C130 C131 C132 6.6(10) . . . . ?
O58 C130 C131 C136 -173.0(7) . . . . ?
O59 Ti7 O56 Co9 58.0(2) . . . . ?
O59 Ti7 O56 Co10 -145.3(3) . . . . ?
O59 C137 C138 C141 -178.0(6) . . . . ?
O59 C137 C138 C145 -1.3(9) . . . . ?
O60 C137 C138 C141 2.3(9) . . . . ?
O60 C137 C138 C145 179.0(6) . . . . ?
O61 Ti7 O56 Co9 153.2(2) . . . . ?
O61 Ti7 O56 Co10 -50.2(4) . . . . ?
O61 Ti8 O50 Co6 14.75(17) . . . . ?
O61 Ti8 O50 Ti3 -162.3(3) . . . . ?
O62 C254 C255 C256 -4.8(9) . . . . ?
O62 C254 C255 C260 177.2(6) . . . . ?
O63 Ti4 O52 Ti7 -61.0(3) . . . . ?
O63 Ti4 O52 Ti20 153.53(17) . . . . ?
O63 Ti4 O86 Co8 153.3(5) . . . . ?
O63 Ti4 O86 Ti20 -40.3(7) . . . . ?
O63 Ti4 O94 Co6 56.3(2) . . . . ?
O63 Ti4 O94 Ti1 -122.6(2) . . . . ?
O63 C254 C255 C256 175.5(7) . . . . ?
O63 C254 C255 C260 -2.6(9) . . . . ?
O64 Ti8 O50 Co6 -126.1(8) . . . . ?
O64 Ti8 O50 Ti3 56.8(10) . . . . ?
O64 Ti8 O61 Co6 158.46(15) . . . . ?
O64 Ti8 O61 Ti7 -12.3(7) . . . . ?
O64 C153 C154 C155 6.9(8) . . . . ?
O64 C153 C154 C159 -171.7(6) . . . . ?
O65 C153 C154 C155 -174.4(6) . . . . ?
O65 C153 C154 C159 7.0(9) . . . . ?
O66 Ti8 O50 Co6 -76.39(16) . . . . ?
O66 Ti8 O50 Ti3 106.6(3) . . . . ?
O66 Ti8 O61 Co6 74.48(16) . . . . ?
O66 Ti8 O61 Ti7 -96.3(7) . . . . ?
O66 C246 C247 C248 -11.6(8) . . . . ?
O66 C246 C247 C253 168.4(6) . . . . ?
O67 C246 C247 C248 167.9(6) . . . . ?
O67 C246 C247 C253 -12.1(8) . . . . ?
O68 Ti3 O50 Co6 46.0(3) . . . . ?
O68 Ti3 O50 Ti8 -138.1(3) . . . . ?
O68 C239 C240 C241 -26.5(9) . . . . ?
O68 C239 C240 C245 153.4(6) . . . . ?
O69 C239 C240 C241 155.5(6) . . . . ?
O69 C239 C240 C245 -24.6(9) . . . . ?
O70 Ti3 O50 Co6 103.9(11) . . . . ?
O70 Ti3 O50 Ti8 -80.2(12) . . . . ?
O70 Ti3 O98 Ti2 -159.2(3) . . . . ?
O70 C174 C175 C176 -6.0(10) . . . . ?
O70 C174 C175 C180 173.4(7) . . . . ?
O71 C174 C175 C176 173.0(7) . . . . ?
O71 C174 C175 C180 -7.5(10) . . . . ?
O72 C195 C201 C196 5.1(19) . . . . ?
O72 C195 C201 C200 -177.2(11) . . . . ?
O73 C195 C201 C196 -174.2(9) . . . . ?
O73 C195 C201 C200 3.4(16) . . . . ?
O74 C202 C203 C205 9.9(10) . . . . ?
O74 C202 C203 C209 -171.1(7) . . . . ?
O75 Ti1 O78 Co7 -46.0(2) . . . . ?
O75 Ti1 O78 Ti3 136.6(3) . . . . ?
O75 Ti1 O81 Co8 0.7(10) . . . . ?
O75 Ti1 O81 Ti2 -167.8(7) . . . . ?
O75 C202 C203 C205 -170.0(6) . . . . ?
O75 C202 C203 C209 9.0(9) . . . . ?
O76 C181 C182 C183 -179.3(8) . . . . ?
O76 C181 C182 C187 -1.2(11) . . . . ?
O77 Ti1 O78 Co7 40.4(3) . . . . ?
O77 Ti1 O78 Ti3 -137.0(3) . . . . ?
O77 Ti1 O81 Co8 -68.8(3) . . . . ?
O77 Ti1 O81 Ti2 122.7(4) . . . . ?
O77 C181 C182 C183 -0.3(12) . . . . ?
O77 C181 C182 C187 177.8(7) . . . . ?
O78 Ti1 O81 Co8 -169.7(2) . . . . ?
O78 Ti1 O81 Ti2 21.9(4) . . . . ?
O78 Ti3 O50 Co6 -40.9(3) . . . . ?
O78 Ti3 O50 Ti8 135.0(3) . . . . ?
O78 Ti3 O98 Ti2 -64.8(3) . . . . ?
O79 Ti2 O81 Co8 70.24(19) . . . . ?
O79 Ti2 O81 Ti1 -119.7(3) . . . . ?
O79 Ti2 O98 Ti3 140.3(3) . . . . ?
O79 C188 C189 C190 18.7(10) . . . . ?
O79 C188 C189 C194 -155.8(7) . . . . ?
O80 C188 C189 C190 -161.9(7) . . . . ?
O80 C188 C189 C194 23.5(10) . . . . ?
O81 Ti1 O78 Co7 132.0(2) . . . . ?
O81 Ti1 O78 Ti3 -45.4(3) . . . . ?
O81 Ti2 O98 Ti3 50.1(4) . . . . ?
O82 C210 C211 C212 -162.6(10) . . . . ?
O82 C210 C211 C216 23.1(15) . . . . ?
O83 Ti1 O78 Co7 -48.2(11) . . . . ?
O83 Ti1 O78 Ti3 134.3(9) . . . . ?
O83 Ti1 O81 Co8 10.4(2) . . . . ?
O83 Ti1 O81 Ti2 -158.1(3) . . . . ?
O83 Ti4 O52 Ti7 142.9(5) . . . . ?
O83 Ti4 O52 Ti20 -2.6(7) . . . . ?
O83 Ti4 O86 Co8 31.4(3) . . . . ?
O83 Ti4 O86 Ti20 -162.2(2) . . . . ?
O83 Ti4 O94 Co6 161.4(3) . . . . ?
O83 Ti4 O94 Ti1 -17.5(2) . . . . ?
O83 C210 C211 C212 18.1(15) . . . . ?
O83 C210 C211 C216 -156.3(10) . . . . ?
O84 C232 C233 C234 -170.6(7) . . . . ?
O84 C232 C233 C238 9.4(10) . . . . ?
O85 Ti20 O51 Co10 -105.8(2) . . . . ?
O85 Ti20 O51 Ti6 59.7(3) . . . . ?
O85 Ti20 O86 Co8 -34.4(3) . . . . ?
O85 Ti20 O86 Ti4 159.1(2) . . . . ?
O85 C232 C233 C234 8.5(10) . . . . ?
O85 C232 C233 C238 -171.5(7) . . . . ?
O86 Ti4 O52 Ti7 131.9(3) . . . . ?
O86 Ti4 O52 Ti20 -13.61(17) . . . . ?
O86 Ti4 O94 Co6 -118.9(2) . . . . ?
O86 Ti4 O94 Ti1 62.2(2) . . . . ?
O86 Ti20 O51 Co10 161.8(2) . . . . ?
O86 Ti20 O51 Ti6 -32.8(3) . . . . ?
O87 Ti20 O86 Co8 -120.8(3) . . . . ?
O87 Ti20 O86 Ti4 72.7(2) . . . . ?
O87 C217 C218 C219 -175.5(11) . . . . ?
O87 C217 C218 C223 9.9(17) . . . . ?
O88 Ti4 O52 Ti7 -138.4(3) . . . . ?
O88 Ti4 O52 Ti20 76.07(19) . . . . ?
O88 Ti4 O86 Co8 113.3(3) . . . . ?
O88 Ti4 O86 Ti20 -80.2(2) . . . . ?
O88 Ti4 O94 Co6 113.3(4) . . . . ?
O88 Ti4 O94 Ti1 -65.5(5) . . . . ?
O88 C217 C218 C219 4.2(16) . . . . ?
O88 C217 C218 C223 -170.4(11) . . . . ?
O89 Ti8 O50 Co6 -158.74(17) . . . . ?
O89 Ti8 O50 Ti3 24.2(3) . . . . ?
O89 C160 C161 C162 -172.0(6) . . . . ?
O89 C160 C161 C166 7.5(9) . . . . ?
O90 Ti3 O50 Co6 136.9(3) . . . . ?
O90 Ti3 O50 Ti8 -47.2(3) . . . . ?
O90 Ti3 O98 Ti2 119.7(3) . . . . ?
O90 C160 C161 C162 7.9(9) . . . . ?
O90 C160 C161 C166 -172.5(6) . . . . ?
O91 C224 C225 C226 -15.3(9) . . . . ?
O91 C224 C225 C230 165.1(7) . . . . ?
O92 C123 C124 C125 -18.0(9) . . . . ?
O92 C123 C124 C129 162.6(6) . . . . ?
O93 Ti20 O51 Co10 -15.4(2) . . . . ?
O93 Ti20 O51 Ti6 150.1(3) . . . . ?
O93 Ti20 O86 Co8 -132.5(7) . . . . ?
O93 Ti20 O86 Ti4 61.0(8) . . . . ?
O93 C123 C124 C125 162.7(6) . . . . ?
O93 C123 C124 C129 -16.6(9) . . . . ?
O94 Ti1 O78 Co7 -134.8(2) . . . . ?
O94 Ti1 O78 Ti3 47.7(3) . . . . ?
O94 Ti1 O81 Co8 83.5(2) . . . . ?
O94 Ti1 O81 Ti2 -84.9(3) . . . . ?
O94 Ti4 O52 Ti7 26.5(3) . . . . ?
O94 Ti4 O52 Ti20 -119.05(18) . . . . ?
O94 Ti4 O86 Co8 -44.9(3) . . . . ?
O94 Ti4 O86 Ti20 121.56(19) . . . . ?
O95 Ti6 O96 Co8 -172.6(3) . . . . ?
O95 Ti6 O96 Ti2 -71.3(2) . . . . ?
O95 C167 C168 C169 -167.2(8) . . . . ?
O95 C167 C168 C173 10.5(11) . . . . ?
O96 Ti2 O81 Co8 -16.62(17) . . . . ?
O96 Ti2 O81 Ti1 153.5(3) . . . . ?
O97 Ti2 O81 Co8 50.7(10) . . . . ?
O97 Ti2 O81 Ti1 -139.2(8) . . . . ?
O97 Ti2 O98 Ti3 -140.2(3) . . . . ?
O97 C167 C168 C169 12.4(11) . . . . ?
O97 C167 C168 C173 -169.9(8) . . . . ?
O98 Ti2 O81 Co8 169.55(18) . . . . ?
O98 Ti2 O81 Ti1 -20.4(4) . . . . ?
O98 Ti3 O50 Co6 -131.1(3) . . . . ?
O98 Ti3 O50 Ti8 44.8(3) . . . . ?
O99 Ti2 O81 Co8 -90.05(19) . . . . ?
O99 Ti2 O81 Ti1 80.0(4) . . . . ?
O99 Ti2 O98 Ti3 -54.1(4) . . . . ?
O99 Ti6 O96 Co8 -85.2(3) . . . . ?
O99 Ti6 O96 Ti2 16.11(18) . . . . ?
O99 Ti8 O50 Co6 114.17(17) . . . . ?
O99 Ti8 O50 Ti3 -62.9(3) . . . . ?
O99 Ti8 O61 Co6 -108.93(16) . . . . ?
O99 Ti8 O61 Ti7 80.3(7) . . . . ?
C123 C124 C125 C126 180.0(7) . . . . ?
C123 C124 C129 C128 -176.6(7) . . . . ?
C124 C125 C126 C127 -2.6(13) . . . . ?
C125 C124 C129 C128 4.1(11) . . . . ?
C125 C126 C127 C128 2.5(13) . . . . ?
C126 C127 C128 C129 0.8(13) . . . . ?
C127 C128 C129 C124 -4.2(13) . . . . ?
C129 C124 C125 C126 -0.7(11) . . . . ?
C130 C131 C132 C133 177.7(8) . . . . ?
C130 C131 C136 C135 -174.6(9) . . . . ?
C131 C132 C133 C134 1.5(15) . . . . ?
C132 C131 C136 C135 5.8(15) . . . . ?
C132 C133 C134 C135 -3.4(19) . . . . ?
C133 C134 C135 C136 6(2) . . . . ?
C134 C135 C136 C131 -7.7(18) . . . . ?
C136 C131 C132 C133 -2.7(13) . . . . ?
C137 C138 C141 C142 176.6(6) . . . . ?
C137 C138 C145 C144 -175.3(6) . . . . ?
C138 C141 C142 C143 -0.9(11) . . . . ?
C141 C138 C145 C144 1.4(10) . . . . ?
C141 C142 C143 C144 0.7(12) . . . . ?
C142 C143 C144 C145 0.5(12) . . . . ?
C143 C144 C145 C138 -1.6(11) . . . . ?
C145 C138 C141 C142 -0.1(10) . . . . ?
C146 C147 C148 C149 -178.8(6) . . . . ?
C146 C147 C152 C151 178.5(6) . . . . ?
C147 C148 C149 C150 -0.1(11) . . . . ?
C148 C147 C152 C151 -0.5(11) . . . . ?
C148 C149 C150 C151 0.3(11) . . . . ?
C149 C150 C151 C152 -0.6(12) . . . . ?
C150 C151 C152 C147 0.6(12) . . . . ?
C152 C147 C148 C149 0.2(10) . . . . ?
C153 C154 C155 C156 -178.3(6) . . . . ?
C153 C154 C159 C158 177.8(6) . . . . ?
C154 C155 C156 C157 1.0(11) . . . . ?
C155 C154 C159 C158 -0.7(10) . . . . ?
C155 C156 C157 C158 -1.7(12) . . . . ?
C156 C157 C158 C159 1.2(12) . . . . ?
C157 C158 C159 C154 0.0(11) . . . . ?
C159 C154 C155 C156 0.3(10) . . . . ?
C160 C161 C162 C163 178.4(6) . . . . ?
C160 C161 C166 C165 -179.0(6) . . . . ?
C161 C162 C163 C164 1.5(11) . . . . ?
C162 C161 C166 C165 0.5(10) . . . . ?
C162 C163 C164 C165 -1.2(11) . . . . ?
C163 C164 C165 C166 0.7(12) . . . . ?
C164 C165 C166 C161 -0.4(11) . . . . ?
C166 C161 C162 C163 -1.1(10) . . . . ?
C167 C168 C169 C170 179.5(9) . . . . ?
C167 C168 C173 C172 -177.0(10) . . . . ?
C168 C169 C170 C171 -1.7(19) . . . . ?
C169 C168 C173 C172 0.8(16) . . . . ?
C169 C170 C171 C172 -1(2) . . . . ?
C170 C171 C172 C173 4(2) . . . . ?
C171 C172 C173 C168 -3(2) . . . . ?
C173 C168 C169 C170 1.7(16) . . . . ?
C174 C175 C176 C177 -178.0(9) . . . . ?
C174 C175 C180 C179 179.5(7) . . . . ?
C175 C176 C177 C178 -3.7(17) . . . . ?
C176 C175 C180 C179 -1.0(12) . . . . ?
C176 C177 C178 C179 3.3(19) . . . . ?
C177 C178 C179 C180 -1.7(17) . . . . ?
C178 C179 C180 C175 0.6(14) . . . . ?
C180 C175 C176 C177 2.6(14) . . . . ?
C181 C182 C183 C184 -178.6(9) . . . . ?
C181 C182 C187 C186 175.2(8) . . . . ?
C182 C183 C184 C185 4.8(18) . . . . ?
C183 C182 C187 C186 -6.6(14) . . . . ?
C183 C184 C185 C186 -10(2) . . . . ?
C184 C185 C186 C187 6(2) . . . . ?
C185 C186 C187 C182 1.7(17) . . . . ?
C187 C182 C183 C184 3.3(15) . . . . ?
C188 C189 C190 C191 -174.8(8) . . . . ?
C188 C189 C194 C193 173.2(8) . . . . ?
C189 C190 C191 C192 0.3(15) . . . . ?
C190 C189 C194 C193 -1.4(13) . . . . ?
C190 C191 C192 C193 1.3(16) . . . . ?
C191 C192 C193 C194 -2.9(15) . . . . ?
C192 C193 C194 C189 3.0(14) . . . . ?
C194 C189 C190 C191 -0.2(13) . . . . ?
C195 C201 C196 C197 177.9(10) . . . . ?
C195 C201 C200 C199 -177.4(12) . . . . ?
C201 C196 C197 C198 0.0 . . . . ?
C196 C201 C200 C199 0.0 . . . . ?
C196 C197 C198 C199 0.0 . . . . ?
C197 C198 C199 C200 0.0 . . . . ?
C198 C199 C200 C201 0.0 . . . . ?
C200 C201 C196 C197 0.0 . . . . ?
C202 C203 C205 C206 175.8(7) . . . . ?
C202 C203 C209 C208 -178.7(8) . . . . ?
C203 C205 C206 C207 1.6(13) . . . . ?
C205 C203 C209 C208 0.4(12) . . . . ?
C205 C206 C207 C208 2.8(16) . . . . ?
C206 C207 C208 C209 -5.7(17) . . . . ?
C207 C208 C209 C203 4.1(16) . . . . ?
C209 C203 C205 C206 -3.2(11) . . . . ?
C210 C211 C212 C213 -175.5(11) . . . . ?
C210 C211 C216 C215 173.7(11) . . . . ?
C211 C212 C213 C214 1(2) . . . . ?
C212 C211 C216 C215 -1(2) . . . . ?
C212 C213 C214 C215 0.5(19) . . . . ?
C213 C214 C215 C216 -2(2) . . . . ?
C214 C215 C216 C211 3(2) . . . . ?
C216 C211 C212 C213 -1(2) . . . . ?
C217 C218 C219 C220 -179.0(12) . . . . ?
C217 C218 C223 C222 171.7(12) . . . . ?
C218 C219 C220 C221 7(2) . . . . ?
C219 C218 C223 C222 -3(2) . . . . ?
C219 C220 C221 C222 -3(2) . . . . ?
C220 C221 C222 C223 -5(2) . . . . ?
C221 C222 C223 C218 8(2) . . . . ?
C223 C218 C219 C220 -4(2) . . . . ?
C224 C225 C226 C227 -175.5(7) . . . . ?
C224 C225 C230 C229 176.9(9) . . . . ?
C225 C226 C227 C228 -0.8(12) . . . . ?
C226 C225 C230 C229 -2.8(14) . . . . ?
C226 C227 C228 C229 -3.8(14) . . . . ?
C227 C228 C229 C230 5.2(17) . . . . ?
C228 C229 C230 C225 -1.9(17) . . . . ?
C230 C225 C226 C227 4.1(12) . . . . ?
C232 C233 C234 C235 178.4(9) . . . . ?
C232 C233 C238 C237 -178.3(8) . . . . ?
C233 C234 C235 C236 0.3(16) . . . . ?
C234 C233 C238 C237 1.7(13) . . . . ?
C234 C235 C236 C237 0.9(17) . . . . ?
C235 C236 C237 C238 -0.8(17) . . . . ?
C236 C237 C238 C233 -0.5(15) . . . . ?
C238 C233 C234 C235 -1.6(13) . . . . ?
C239 C240 C241 C242 179.1(6) . . . . ?
C239 C240 C245 C244 -178.3(6) . . . . ?
C240 C241 C242 C243 -0.3(11) . . . . ?
C241 C240 C245 C244 1.6(10) . . . . ?
C241 C242 C243 C244 0.4(12) . . . . ?
C242 C243 C244 C245 0.4(12) . . . . ?
C243 C244 C245 C240 -1.5(11) . . . . ?
C245 C240 C241 C242 -0.8(10) . . . . ?
C246 C247 C248 C249 -179.8(6) . . . . ?
C246 C247 C253 C251 -179.0(6) . . . . ?
C247 C248 C249 C250 0.2(11) . . . . ?
C248 C247 C253 C251 1.1(10) . . . . ?
C248 C249 C250 C251 -1.9(12) . . . . ?
C249 C250 C251 C253 3.1(11) . . . . ?
C250 C251 C253 C247 -2.7(10) . . . . ?
C253 C247 C248 C249 0.2(10) . . . . ?
C254 C255 C256 C257 179.2(8) . . . . ?
C254 C255 C260 C259 179.9(7) . . . . ?
C255 C256 C257 C258 2.8(16) . . . . ?
C256 C255 C260 C259 1.8(11) . . . . ?
C256 C257 C258 C259 -2.0(18) . . . . ?
C257 C258 C259 C260 1.0(16) . . . . ?
C258 C259 C260 C255 -0.9(13) . . . . ?
C260 C255 C256 C257 -2.8(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.487(9)
2 0.513(9)

