# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_sodiumrm
_database_code_depnum_ccdc_archive 'CCDC 1447632'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-12 downloaded from the CCDC.
;
_audit_creation_date             2015-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        Na6TBC[8](THF)7.(THF)5
_chemical_formula_moiety         'C116 H152 Na6 O15, 5(C4 H8 O)'
_chemical_formula_sum            'C136 H191 Na6 O20'
_chemical_formula_weight         2283.83
_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'
Na Na 0.0362 0.0249 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   17.7793(7)
_cell_length_b                   18.0796(7)
_cell_length_c                   22.8488(16)
_cell_angle_alpha                83.835(6)
_cell_angle_beta                 84.664(6)
_cell_angle_gamma                61.434(4)
_cell_volume                     6405.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.9832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2466
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85135
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.03
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'sealed tube'
_diffrn_special_details          
'Refinement became unstable upon addition of H atoms to the bound THF molecules (O104 C113-7). They could not successfully be modelled and have therefore been omitted.'
_reflns_number_gt                17840
_reflns_number_total             29328
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         29328
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.1120
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1773P)²+10.3703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3012
_refine_ls_wR_factor_ref         0.3388
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C53-C51 = C52-C51 = C54-C51 = C63-C62 = C65-C62 = C64-C62 = C76-C73 = C75-C73
 = C74-C73 = C86-C84 = C85-C84 = C87-C84 = C9-C7 = C7-C10 = C8-C7 = C21-C18 =
 C20-C18 = C19-C18 = C43-C40 = C41-C40 = C42-C40 = C32-C29 = C30-C29 = C31-C29 =
  C119-C118 = C121-C120 = C120-C119 = C218-C217 = C219-C218 = C220-C219 = C224-
 C223 = C223-C222 = C124-C123 = C123-C122 = C125-C124 = C117-C116 = C115-C113 =
 C114-C113 = C116-C115 = C112-C111 = C111-C110 = C110-C109 = C204-C203 = C203-
 C202 = C202-C201 = C222-C221 = C108-C107 = C107-C106 = C106-C105 = C206-C205 =
 C208-C207 = C207-C206 = C215-C214 = C211-C210 = C210-C209 = C214-C213 = C212-
 C211 = C216-C215 = C127-C126 = C128-C127 = C129-C128 = C102-C101 = C103-C102 =
 C104-C103
 1.54 with sigma of 0.02
 O104-C113 = O104-C117 = O205-C217 = O205-C220 = O106-C125 = O106-C122 = O107-
 C126 = O107-C129 = O203-C209 = O203-C212 = O204-C216 = O204-C213 = O206-C224 =
 O206-C221 = O202-C205 = O202-C208 = O201-C204 = O201-C201 = O101-C104 = O101-
 C101 = O102-C105 = O102-C108 = O105-C118 = O105-C121
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O201) = Uanis(C201) = Uanis(C202) = Uanis(C203) = Uanis(C204)
Uanis(O202) = Uanis(C205) = Uanis(C206) = Uanis(C207) = Uanis(C208)
Uanis(O203) = Uanis(C209) = Uanis(C210) = Uanis(C211) = Uanis(C212) =
Uanis(O204) = Uanis(C213) = Uanis(C214) = Uanis(C215) = Uanis(C216)
Uanis(O205) = Uanis(C217) = Uanis(C218) = Uanis(C219) = Uanis(C220)
Uanis(O206) = Uanis(C221) = Uanis(C222) = Uanis(C223) = Uanis(C224)
Uanis(O105) = Uanis(C118) = Uanis(C119) = Uanis(C120) = Uanis(C121)
Uanis(O104) = Uanis(C117) = Uanis(C113) = Uanis(C116) = Uanis(C114) =
Uanis(C115)
Uanis(O101) = Uanis(C104) = Uanis(C101) = Uanis(C102) = Uanis(C103)
4. Same fragment restrains
{O101, C101, C102, C103, C104} sigma for 1-2: 0.02, 1-3: 0.04
as
{O102, C105, C106, C107, C108}
{O101, C101, C103, C104, C102} sigma for 1-2: 0.02, 1-3: 0.04
as
{O104, C113, C116, C117, C115}
{O101, C101, C102, C103, C104} sigma for 1-2: 0.02, 1-3: 0.04
as
{O105, C118, C119, C120, C121}
{O101, C101, C102, C103, C104} sigma for 1-2: 0.02, 1-3: 0.04
as
{O106, C122, C123, C124, C125}
{O101, C101, C102, C103, C104} sigma for 1-2: 0.02, 1-3: 0.04
as
{O107, C126, C127, C128, C129}
5. Others
 Fixed Sof: C115(0.75) C114(0.25) O204(0.5) C216(0.5) H21D(0.5) H21E(0.5)
 C215(0.5) H21F(0.5) H21G(0.5) C214(0.5) H21H(0.5) H21I(0.5) C213(0.5)
 H21J(0.5) H21K(0.5) O203(0.5) C210(0.5) H21R(0.5) H21S(0.5) C212(0.5)
 H21T(0.5) H21U(0.5) C209(0.5) H20L(0.5) H20M(0.5) C211(0.5) H21V(0.5) H21W(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C108(H10O,H10P), C118(H11A,H11B),
 C119(H11C,H11D), C120(H12A,H12B), C121(H12C,H12D), C122(H12E,H12F), C123(H12G,
 H12H), C124(H12I,H12J), C125(H12K,H12L), C126(H12M,H12N), C127(H12O,H12P),
 C128(H12Q,H12R), C129(H12S,H12T), C11(H11E,H11F), C22(H22A,H22B), C33(H33A,
 H33B), C44(H44A,H44B), C55(H55A,H55B), C66(H66A,H66B), C77(H77A,H77B),
 C88(H88A,H88B), C112(H11G,H11H), C111(H11I,H11J), C110(H11K,H11L), C109(H10Q,
 H10R), C206(H20N,H20O), C208(H20P,H20Q), C207(H20R,H20S), C222(H22C,H22D),
 C224(H22E,H22F), C221(H22G,H22H), C223(H22I,H22J), C216(H21D,H21E), C215(H21F,
 H21G), C214(H21H,H21I), C213(H21J,H21K), C203(H20D,H20E), C202(H20F,H20G),
 C201(H20H,H20I), C204(H20J,H20K), C217(H21L,H21M), C218(H21N,H21O), C219(H21P,
 H21Q), C220(H22K,H22L), C210(H21R,H21S), C212(H21T,H21U), C209(H20L,H20M),
 C211(H21V,H21W)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C16(H16), C14(H14), C25(H25), C27(H27), C36(H36), C38(H38),
 C47(H47), C49(H49), C58(H58), C60(H60), C69(H69), C71(H71), C80(H80), C82(H82),
  C205(H205)
6.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C85(H85A,
 H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10S,H10T,H10U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Na1 Na 0.60691(12) 0.20270(12) 0.19528(7) 0.0377(4) Uani 1 d . . .
Na2 Na 0.46510(9) 0.20723(10) 0.29265(7) 0.0295(3) Uani 1 d . . .
Na3 Na 0.53608(9) 0.35347(10) 0.36239(7) 0.0292(3) Uani 1 d . . .
Na4 Na 0.41805(11) 0.39036(11) 0.24210(7) 0.0352(4) Uani 1 d . . .
Na5 Na 0.46038(11) 0.17363(11) 0.12715(7) 0.0335(4) Uani 1 d . . .
Na6 Na 0.55941(11) 0.41483(11) 0.12374(7) 0.0354(4) Uani 1 d . . .
O1 O 0.59378(18) 0.09062(18) 0.15705(12) 0.0318(6) Uani 1 d . . .
O2 O 0.57733(18) 0.08039(18) 0.26280(12) 0.0325(6) Uani 1 d . . .
O3 O 0.57106(17) 0.24645(18) 0.29513(12) 0.0285(6) Uani 1 d . . .
O4 O 0.51614(18) 0.43798(18) 0.21664(12) 0.0316(6) Uani 1 d . . .
O5 O 0.39750(16) 0.42768(17) 0.34253(12) 0.0276(6) Uani 1 d . . .
O6 O 0.35056(17) 0.32531(18) 0.33037(12) 0.0307(6) Uani 1 d . . .
O7 O 0.41679(17) 0.27233(18) 0.20042(12) 0.0303(6) Uani 1 d . . .
O8 O 0.57864(19) 0.28654(19) 0.10875(12) 0.0332(6) Uani 1 d . . .
O101 O 0.7582(2) 0.1171(2) 0.18852(16) 0.0521(5) Uani 1 d . . D
C101 C 0.8013(3) 0.0384(3) 0.2236(2) 0.0521(5) Uani 1 d . . D
H10A H 0.7678 0.0073 0.2265 0.063 Uiso 1 calc . . R
H10B H 0.8085 0.0489 0.2639 0.063 Uiso 1 calc . . R
C102 C 0.8881(3) -0.0119(3) 0.1926(2) 0.0521(5) Uani 1 d . . D
H10C H 0.8902 -0.0598 0.1739 0.063 Uiso 1 calc . . R
H10D H 0.9346 -0.0338 0.2205 0.063 Uiso 1 calc . . R
C103 C 0.8958(3) 0.0519(3) 0.1461(2) 0.0521(5) Uani 1 d . . D
H10E H 0.9520 0.0505 0.1471 0.063 Uiso 1 calc . . R
H10F H 0.8892 0.0401 0.1061 0.063 Uiso 1 calc . . R
C104 C 0.8239(3) 0.1358(3) 0.1628(2) 0.0521(5) Uani 1 d . . D
H10G H 0.8425 0.1604 0.1914 0.063 Uiso 1 calc . . R
H10H H 0.8037 0.1759 0.1276 0.063 Uiso 1 calc . . R
O102 O 0.4136(2) 0.1352(2) 0.36193(14) 0.0462(8) Uani 1 d . . D
C105 C 0.4272(4) 0.0524(3) 0.3548(2) 0.0544(13) Uani 1 d . . D
H10I H 0.4727 0.0248 0.3240 0.065 Uiso 1 calc . . R
H10J H 0.3738 0.0534 0.3444 0.065 Uiso 1 calc . . R
C106 C 0.4545(4) 0.0080(4) 0.4153(3) 0.079(2) Uani 1 d . . D
H10K H 0.5175 -0.0274 0.4154 0.095 Uiso 1 calc . . R
H10L H 0.4273 -0.0283 0.4273 0.095 Uiso 1 calc . . R
C107 C 0.4244(4) 0.0788(4) 0.4572(3) 0.0704(17) Uani 1 d . . D
H10M H 0.3888 0.0714 0.4909 0.084 Uiso 1 calc . . R
H10N H 0.4738 0.0808 0.4724 0.084 Uiso 1 calc . . R
C108 C 0.3735(3) 0.1558(4) 0.4194(2) 0.0517(13) Uani 1 d . . D
H10O H 0.3128 0.1682 0.4202 0.062 Uiso 1 calc . . R
H10P H 0.3761 0.2051 0.4321 0.062 Uiso 1 calc . . R
O103 O 0.55910(19) 0.2951(2) 0.45635(13) 0.0399(7) Uani 1 d . . .
O104 O 0.2856(2) 0.5096(2) 0.21971(15) 0.0492(5) Uani 1 d A . D
C113 C 0.2723(3) 0.5723(3) 0.1723(2) 0.0492(5) Uani 1 d . . D
C116 C 0.1406(3) 0.6171(3) 0.2292(2) 0.0492(5) Uani 1 d . . D
C117 C 0.2026(3) 0.5255(3) 0.2469(2) 0.0492(5) Uani 1 d A . D
C115 C 0.1751(4) 0.6240(4) 0.1648(3) 0.0492(5) Uani 0.75 d A 1 D
O105 O 0.3710(2) 0.1166(2) 0.12981(18) 0.0589(6) Uani 1 d . . D
C118 C 0.3765(4) 0.0463(4) 0.1680(3) 0.0589(6) Uani 1 d . . D
H11A H 0.3685 0.0598 0.2097 0.071 Uiso 1 calc . . R
H11B H 0.4332 -0.0038 0.1624 0.071 Uiso 1 calc . . R
C119 C 0.3055(4) 0.0293(4) 0.1517(3) 0.0589(6) Uani 1 d . . D
H11C H 0.3291 -0.0301 0.1420 0.071 Uiso 1 calc . . R
H11D H 0.2620 0.0404 0.1846 0.071 Uiso 1 calc . . R
C120 C 0.2664(4) 0.0888(4) 0.0985(3) 0.0589(6) Uani 1 d . . D
H12A H 0.2928 0.0613 0.0614 0.071 Uiso 1 calc . . R
H12B H 0.2037 0.1100 0.0991 0.071 Uiso 1 calc . . R
C121 C 0.2873(3) 0.1588(3) 0.1056(3) 0.0589(6) Uani 1 d . . D
H12C H 0.2885 0.1892 0.0671 0.071 Uiso 1 calc . . R
H12D H 0.2446 0.1995 0.1328 0.071 Uiso 1 calc . . R
O106 O 0.4704(2) 0.5535(2) 0.08579(14) 0.0453(8) Uani 1 d . . D
C122 C 0.4259(3) 0.5921(3) 0.0330(2) 0.0487(12) Uani 1 d . . D
H12E H 0.4064 0.5553 0.0174 0.058 Uiso 1 calc . . R
H12F H 0.4631 0.6033 0.0024 0.058 Uiso 1 calc . . R
C123 C 0.3494(3) 0.6744(3) 0.0511(2) 0.0502(12) Uani 1 d . . D
H12G H 0.2987 0.6663 0.0630 0.060 Uiso 1 calc . . R
H12H H 0.3344 0.7190 0.0184 0.060 Uiso 1 calc . . R
C124 C 0.3806(4) 0.6972(3) 0.1034(3) 0.0590(14) Uani 1 d . . D
H12I H 0.3880 0.7480 0.0928 0.071 Uiso 1 calc . . R
H12J H 0.3395 0.7080 0.1378 0.071 Uiso 1 calc . . R
C125 C 0.4653(4) 0.6209(3) 0.1165(3) 0.0570(14) Uani 1 d . . D
H12K H 0.5131 0.6329 0.1030 0.068 Uiso 1 calc . . R
H12L H 0.4688 0.6053 0.1594 0.068 Uiso 1 calc . . R
O107 O 0.6801(2) 0.4208(2) 0.08426(17) 0.0586(10) Uani 1 d . . D
C126 C 0.6843(4) 0.4994(4) 0.0717(3) 0.0594(14) Uani 1 d . . D
H12M H 0.6588 0.5356 0.1053 0.071 Uiso 1 calc . . R
H12N H 0.6529 0.5308 0.0361 0.071 Uiso 1 calc . . R
C127 C 0.7778(4) 0.4751(4) 0.0621(3) 0.0716(18) Uani 1 d . . D
H12O H 0.8042 0.4701 0.0996 0.086 Uiso 1 calc . . R
H12P H 0.7867 0.5162 0.0340 0.086 Uiso 1 calc . . R
C128 C 0.8135(4) 0.3888(4) 0.0363(3) 0.0719(18) Uani 1 d . . D
H12Q H 0.8029 0.3952 -0.0062 0.086 Uiso 1 calc . . R
H12R H 0.8757 0.3539 0.0419 0.086 Uiso 1 calc . . R
C129 C 0.7616(4) 0.3512(4) 0.0730(3) 0.0701(17) Uani 1 d . . D
H12S H 0.7562 0.3100 0.0508 0.084 Uiso 1 calc . . R
H12T H 0.7894 0.3225 0.1103 0.084 Uiso 1 calc . . R
C1 C 0.6621(3) 0.0251(3) 0.13262(18) 0.0321(9) Uani 1 d . . .
C6 C 0.6888(3) -0.0577(3) 0.15701(18) 0.0328(9) Uani 1 d . . .
C5 C 0.7627(3) -0.1228(3) 0.1341(2) 0.0373(9) Uani 1 d . . .
H5 H 0.7812 -0.1785 0.1515 0.045 Uiso 1 calc . . R
C4 C 0.8112(3) -0.1100(3) 0.0867(2) 0.0387(10) Uani 1 d B . .
C3 C 0.7816(3) -0.0292(3) 0.0622(2) 0.0377(10) Uani 1 d . . .
H3 H 0.8125 -0.0194 0.0288 0.045 Uiso 1 calc . . R
C2 C 0.7084(3) 0.0395(3) 0.08365(18) 0.0344(9) Uani 1 d . . .
C7 C 0.8953(3) -0.1839(3) 0.0643(2) 0.0445(11) Uani 1 d . . D
C11 C 0.6369(3) -0.0752(3) 0.20772(18) 0.0341(9) Uani 1 d . . .
H11E H 0.5756 -0.0341 0.2030 0.041 Uiso 1 calc . . R
H11F H 0.6433 -0.1322 0.2048 0.041 Uiso 1 calc . . R
C12 C 0.6300(3) 0.0067(3) 0.29326(18) 0.0300(8) Uani 1 d . . .
C17 C 0.6522(3) 0.0099(3) 0.35018(17) 0.0301(8) Uani 1 d . . .
C16 C 0.7047(3) -0.0659(3) 0.38098(19) 0.0339(9) Uani 1 d . . .
H16 H 0.7196 -0.0637 0.4194 0.041 Uiso 1 calc . . R
C15 C 0.7365(3) -0.1443(3) 0.3588(2) 0.0372(9) Uani 1 d . . .
C14 C 0.7121(3) -0.1444(3) 0.30187(19) 0.0363(9) Uani 1 d . . .
H14 H 0.7320 -0.1970 0.2854 0.044 Uiso 1 calc . . R
C13 C 0.6602(3) -0.0708(3) 0.26885(18) 0.0306(8) Uani 1 d . . .
C18 C 0.7928(3) -0.2274(3) 0.3935(2) 0.0460(11) Uani 1 d . . D
C19 C 0.8221(4) -0.2138(4) 0.4504(2) 0.0573(14) Uani 1 d . . D
H19A H 0.8565 -0.1846 0.4409 0.086 Uiso 1 calc . . GR
H19B H 0.8567 -0.2686 0.4714 0.086 Uiso 1 calc . . GR
H19C H 0.7718 -0.1796 0.4754 0.086 Uiso 1 calc . . GR
C20 C 0.7456(5) -0.2781(5) 0.4088(4) 0.090(3) Uani 1 d . . D
H20A H 0.6964 -0.2477 0.4359 0.135 Uiso 1 calc . . GR
H20B H 0.7843 -0.3332 0.4277 0.135 Uiso 1 calc . . GR
H20C H 0.7253 -0.2862 0.3728 0.135 Uiso 1 calc . . GR
C21 C 0.8757(4) -0.2793(4) 0.3558(3) 0.0717(18) Uani 1 d . . D
H21A H 0.8607 -0.2928 0.3197 0.108 Uiso 1 calc . . GR
H21B H 0.9128 -0.3317 0.3784 0.108 Uiso 1 calc . . GR
H21C H 0.9061 -0.2461 0.3457 0.108 Uiso 1 calc . . GR
C22 C 0.6238(3) 0.0928(3) 0.37674(17) 0.0298(8) Uani 1 d . . .
H22A H 0.6259 0.0829 0.4202 0.036 Uiso 1 calc . . R
H22B H 0.5636 0.1318 0.3672 0.036 Uiso 1 calc . . R
C23 C 0.6504(2) 0.2056(2) 0.31395(17) 0.0264(8) Uani 1 d . . .
C24 C 0.7112(2) 0.2350(3) 0.29396(18) 0.0289(8) Uani 1 d . . .
C25 C 0.7924(2) 0.1952(3) 0.31644(18) 0.0306(8) Uani 1 d . . .
H25 H 0.8317 0.2153 0.3020 0.037 Uiso 1 calc . . R
C26 C 0.8196(2) 0.1271(3) 0.35918(18) 0.0317(9) Uani 1 d . . .
C27 C 0.7610(2) 0.0979(3) 0.37652(18) 0.0296(8) Uani 1 d . . .
H27 H 0.7775 0.0508 0.4046 0.035 Uiso 1 calc . . R
C28 C 0.6788(2) 0.1342(3) 0.35478(18) 0.0288(8) Uani 1 d . . .
C29 C 0.9084(3) 0.0898(3) 0.38307(19) 0.0341(9) Uani 1 d . . D
C30 C 0.9769(3) 0.0509(3) 0.3336(2) 0.0435(11) Uani 1 d . . D
H30A H 0.9696 0.0070 0.3172 0.065 Uiso 1 calc . . GR
H30B H 1.0340 0.0260 0.3495 0.065 Uiso 1 calc . . GR
H30C H 0.9710 0.0949 0.3025 0.065 Uiso 1 calc . . GR
C31 C 0.9227(3) 0.0209(3) 0.4323(2) 0.0449(11) Uani 1 d . . D
H31A H 0.8801 0.0446 0.4647 0.067 Uiso 1 calc . . GR
H31B H 0.9804 -0.0016 0.4467 0.067 Uiso 1 calc . . GR
H31C H 0.9170 -0.0248 0.4171 0.067 Uiso 1 calc . . GR
C32 C 0.9198(3) 0.1597(3) 0.4071(2) 0.0498(13) Uani 1 d . . D
H32A H 0.9145 0.2024 0.3752 0.075 Uiso 1 calc . . GR
H32B H 0.9766 0.1352 0.4234 0.075 Uiso 1 calc . . GR
H32C H 0.8755 0.1860 0.4382 0.075 Uiso 1 calc . . GR
C33 C 0.6852(3) 0.3115(3) 0.25091(18) 0.0299(8) Uani 1 d . . .
H33A H 0.7373 0.3123 0.2320 0.036 Uiso 1 calc . . R
H33B H 0.6523 0.3079 0.2197 0.036 Uiso 1 calc . . R
C34 C 0.5477(2) 0.4488(3) 0.26284(17) 0.0277(8) Uani 1 d . . .
C35 C 0.4966(2) 0.5162(3) 0.29968(17) 0.0274(8) Uani 1 d . . .
C36 C 0.5308(2) 0.5271(3) 0.34851(18) 0.0294(8) Uani 1 d . . .
H36 H 0.4951 0.5724 0.3723 0.035 Uiso 1 calc . . R
C37 C 0.6154(2) 0.4741(3) 0.36400(17) 0.0278(8) Uani 1 d . . .
C38 C 0.6633(2) 0.4061(3) 0.32967(17) 0.0286(8) Uani 1 d . . .
H38 H 0.7204 0.3676 0.3398 0.034 Uiso 1 calc . . R
C39 C 0.6315(2) 0.3919(2) 0.28108(17) 0.0268(8) Uani 1 d . . .
C40 C 0.6522(2) 0.4918(3) 0.41597(18) 0.0296(8) Uani 1 d . . D
C41 C 0.6577(3) 0.5739(3) 0.4004(2) 0.0381(10) Uani 1 d . . D
H41A H 0.6943 0.5681 0.3646 0.057 Uiso 1 calc . . GR
H41B H 0.6823 0.5851 0.4330 0.057 Uiso 1 calc . . GR
H41C H 0.6002 0.6208 0.3939 0.057 Uiso 1 calc . . GR
C42 C 0.5954(3) 0.5008(3) 0.47174(18) 0.0355(9) Uani 1 d . . D
H42A H 0.5391 0.5503 0.4662 0.053 Uiso 1 calc . . GR
H42B H 0.6220 0.5079 0.5049 0.053 Uiso 1 calc . . GR
H42C H 0.5884 0.4501 0.4801 0.053 Uiso 1 calc . . GR
C43 C 0.7428(3) 0.4203(3) 0.4290(2) 0.0390(10) Uani 1 d . . D
H43A H 0.7409 0.3670 0.4382 0.059 Uiso 1 calc . . GR
H43B H 0.7637 0.4332 0.4627 0.059 Uiso 1 calc . . GR
H43C H 0.7815 0.4152 0.3944 0.059 Uiso 1 calc . . GR
C44 C 0.4041(2) 0.5743(3) 0.28592(18) 0.0289(8) Uani 1 d . . .
H44A H 0.3925 0.5569 0.2496 0.035 Uiso 1 calc . . R
H44B H 0.3968 0.6321 0.2771 0.035 Uiso 1 calc . . R
C45 C 0.3354(2) 0.5046(3) 0.35803(17) 0.0270(8) Uani 1 d . . .
C46 C 0.2685(2) 0.5108(3) 0.39822(17) 0.0276(8) Uani 1 d . . .
C47 C 0.2030(2) 0.5904(3) 0.41186(18) 0.0301(8) Uani 1 d . . .
H47 H 0.1572 0.5941 0.4386 0.036 Uiso 1 calc . . R
C48 C 0.2025(2) 0.6642(3) 0.38770(17) 0.0292(8) Uani 1 d . . .
C49 C 0.2710(3) 0.6557(3) 0.34866(19) 0.0319(9) Uani 1 d . . .
H49 H 0.2727 0.7054 0.3320 0.038 Uiso 1 calc . . R
C50 C 0.3369(2) 0.5779(3) 0.33310(17) 0.0284(8) Uani 1 d . . .
C51 C 0.1304(3) 0.7520(3) 0.40043(19) 0.0342(9) Uani 1 d . . D
C52 C 0.0812(3) 0.7955(3) 0.3447(2) 0.0511(12) Uani 1 d . . D
H52A H 0.1203 0.8011 0.3136 0.077 Uiso 1 calc . . GR
H52B H 0.0347 0.8516 0.3532 0.077 Uiso 1 calc . . GR
H52C H 0.0572 0.7616 0.3317 0.077 Uiso 1 calc . . GR
C53 C 0.1673(3) 0.8057(3) 0.4204(3) 0.0473(12) Uani 1 d . . D
H53A H 0.1991 0.7782 0.4561 0.071 Uiso 1 calc . . GR
H53B H 0.1204 0.8616 0.4289 0.071 Uiso 1 calc . . GR
H53C H 0.2060 0.8117 0.3891 0.071 Uiso 1 calc . . GR
C54 C 0.0671(3) 0.7480(3) 0.4492(2) 0.0429(11) Uani 1 d . . D
H54A H 0.0389 0.7179 0.4362 0.064 Uiso 1 calc . . GR
H54B H 0.0239 0.8054 0.4579 0.064 Uiso 1 calc . . GR
H54C H 0.0981 0.7181 0.4848 0.064 Uiso 1 calc . . GR
C55 C 0.2668(2) 0.4314(3) 0.42695(17) 0.0281(8) Uani 1 d . . .
H55A H 0.3265 0.3874 0.4334 0.034 Uiso 1 calc . . R
H55B H 0.2366 0.4445 0.4661 0.034 Uiso 1 calc . . R
C56 C 0.2687(2) 0.3435(3) 0.34664(18) 0.0280(8) Uani 1 d . . .
C57 C 0.2280(2) 0.3092(3) 0.31687(17) 0.0281(8) Uani 1 d . . .
C58 C 0.1443(3) 0.3278(3) 0.33430(19) 0.0319(9) Uani 1 d . . .
H58 H 0.1174 0.3038 0.3144 0.038 Uiso 1 calc . . R
C59 C 0.0978(3) 0.3799(3) 0.37947(19) 0.0326(9) Uani 1 d . . .
C60 C 0.1400(2) 0.4127(3) 0.40803(18) 0.0305(8) Uani 1 d . . .
H60 H 0.1101 0.4484 0.4391 0.037 Uiso 1 calc . . R
C61 C 0.2243(2) 0.3951(3) 0.39281(17) 0.0281(8) Uani 1 d . . .
C62 C 0.0038(2) 0.4014(3) 0.3937(2) 0.0375(10) Uani 1 d . . D
C63 C -0.0490(3) 0.4581(3) 0.3423(2) 0.0469(12) Uani 1 d . . D
H63A H -0.0425 0.5093 0.3367 0.070 Uiso 1 calc . . GR
H63B H -0.1095 0.4736 0.3509 0.070 Uiso 1 calc . . GR
H63C H -0.0287 0.4277 0.3063 0.070 Uiso 1 calc . . GR
C64 C -0.0045(3) 0.3209(3) 0.4016(2) 0.0413(11) Uani 1 d . . D
H64A H 0.0136 0.2926 0.3648 0.062 Uiso 1 calc . . GR
H64B H -0.0644 0.3351 0.4121 0.062 Uiso 1 calc . . GR
H64C H 0.0319 0.2833 0.4331 0.062 Uiso 1 calc . . GR
C65 C -0.0326(3) 0.4478(3) 0.4495(2) 0.0475(12) Uani 1 d . . D
H65A H 0.0036 0.4146 0.4823 0.071 Uiso 1 calc . . GR
H65B H -0.0909 0.4559 0.4584 0.071 Uiso 1 calc . . GR
H65C H -0.0339 0.5029 0.4437 0.071 Uiso 1 calc . . GR
C66 C 0.2721(2) 0.2563(3) 0.26500(18) 0.0300(8) Uani 1 d . . .
H66A H 0.3332 0.2189 0.2732 0.036 Uiso 1 calc . . R
H66B H 0.2456 0.2201 0.2605 0.036 Uiso 1 calc . . R
C67 C 0.3380(3) 0.3154(3) 0.17994(17) 0.0290(8) Uani 1 d . . .
C68 C 0.3216(3) 0.3706(3) 0.12828(18) 0.0312(8) Uani 1 d . . .
C69 C 0.2399(3) 0.4135(3) 0.10580(19) 0.0364(9) Uani 1 d . . .
H69 H 0.2317 0.4494 0.0708 0.044 Uiso 1 calc . . R
C70 C 0.1699(3) 0.4059(3) 0.1327(2) 0.0379(10) Uani 1 d . . .
C71 C 0.1861(3) 0.3530(3) 0.18347(19) 0.0356(9) Uani 1 d . . .
H71 H 0.1399 0.3463 0.2029 0.043 Uiso 1 calc . . R
C72 C 0.2666(3) 0.3087(3) 0.20808(17) 0.0297(8) Uani 1 d . . .
C73 C 0.0791(3) 0.4526(3) 0.1100(2) 0.0486(12) Uani 1 d . . D
C74 C 0.0709(4) 0.5110(4) 0.0557(3) 0.0711(18) Uani 1 d . . D
H74A H 0.0881 0.5526 0.0643 0.107 Uiso 1 calc . . GR
H74B H 0.0113 0.5401 0.0442 0.107 Uiso 1 calc . . GR
H74C H 0.1081 0.4780 0.0235 0.107 Uiso 1 calc . . GR
C75 C 0.0500(4) 0.3905(4) 0.0983(3) 0.0632(16) Uani 1 d . . D
H75A H 0.0874 0.3550 0.0672 0.095 Uiso 1 calc . . GR
H75B H -0.0091 0.4209 0.0857 0.095 Uiso 1 calc . . GR
H75C H 0.0528 0.3548 0.1344 0.095 Uiso 1 calc . . GR
C76 C 0.0158(4) 0.5093(5) 0.1576(3) 0.082(2) Uani 1 d . . D
H76A H 0.0146 0.4739 0.1929 0.123 Uiso 1 calc . . GR
H76B H -0.0418 0.5407 0.1423 0.123 Uiso 1 calc . . GR
H76C H 0.0345 0.5491 0.1677 0.123 Uiso 1 calc . . GR
C77 C 0.3949(3) 0.3820(3) 0.09702(18) 0.0336(9) Uani 1 d . . .
H77A H 0.4279 0.3890 0.1266 0.040 Uiso 1 calc . . R
H77B H 0.3712 0.4341 0.0704 0.040 Uiso 1 calc . . R
C78 C 0.5433(3) 0.2616(3) 0.07222(16) 0.0315(9) Uani 1 d . . .
C79 C 0.5921(3) 0.1848(3) 0.04306(17) 0.0318(9) Uani 1 d . . .
C80 C 0.5545(3) 0.1626(3) 0.00275(18) 0.0372(10) Uani 1 d . . .
H80 H 0.5887 0.1120 -0.0163 0.045 Uiso 1 calc . . R
C81 C 0.4683(3) 0.2112(3) -0.01151(19) 0.0373(10) Uani 1 d . . .
C82 C 0.4197(3) 0.2825(3) 0.01973(18) 0.0343(9) Uani 1 d . . .
H82 H 0.3604 0.3155 0.0127 0.041 Uiso 1 calc . . R
C83 C 0.4551(3) 0.3074(3) 0.06133(18) 0.0330(9) Uani 1 d . . .
C84 C 0.4314(3) 0.1851(3) -0.0585(2) 0.0434(11) Uani 1 d . . D
C85 C 0.3361(4) 0.2459(4) -0.0659(3) 0.0603(15) Uani 1 d . . D
H85A H 0.3043 0.2474 -0.0283 0.090 Uiso 1 calc . . GR
H85B H 0.3147 0.2267 -0.0958 0.090 Uiso 1 calc . . GR
H85C H 0.3284 0.3026 -0.0783 0.090 Uiso 1 calc . . GR
C86 C 0.4780(4) 0.1879(4) -0.1184(2) 0.0549(14) Uani 1 d . . D
H86A H 0.4690 0.2455 -0.1288 0.082 Uiso 1 calc . . GR
H86B H 0.4551 0.1709 -0.1487 0.082 Uiso 1 calc . . GR
H86C H 0.5395 0.1492 -0.1156 0.082 Uiso 1 calc . . GR
C87 C 0.4433(4) 0.0969(4) -0.0433(2) 0.0549(13) Uani 1 d . . D
H87A H 0.5047 0.0570 -0.0419 0.082 Uiso 1 calc . . GR
H87B H 0.4180 0.0819 -0.0733 0.082 Uiso 1 calc . . GR
H87C H 0.4150 0.0947 -0.0047 0.082 Uiso 1 calc . . GR
C88 C 0.6845(3) 0.1287(3) 0.05746(18) 0.0342(9) Uani 1 d . . .
H88A H 0.6998 0.1569 0.0855 0.041 Uiso 1 calc . . R
H88B H 0.7205 0.1243 0.0209 0.041 Uiso 1 calc . . R
C112 C 0.5001(3) 0.2676(3) 0.4831(2) 0.0427(11) Uani 1 d . . D
H11G H 0.4876 0.2373 0.4550 0.051 Uiso 1 calc . . R
H11H H 0.4456 0.3167 0.4950 0.051 Uiso 1 calc . . R
C111 C 0.5410(4) 0.2100(4) 0.5359(3) 0.0579(14) Uani 1 d . . D
H11I H 0.5712 0.1501 0.5264 0.069 Uiso 1 calc . . R
H11J H 0.4982 0.2171 0.5688 0.069 Uiso 1 calc . . R
C110 C 0.6031(4) 0.2389(4) 0.5508(2) 0.0527(13) Uani 1 d . . D
H11K H 0.6505 0.1939 0.5736 0.063 Uiso 1 calc . . R
H11L H 0.5740 0.2900 0.5733 0.063 Uiso 1 calc . . R
C109 C 0.6351(3) 0.2580(3) 0.4901(2) 0.0422(10) Uani 1 d . . D
H10Q H 0.6579 0.2980 0.4915 0.051 Uiso 1 calc . . R
H10R H 0.6803 0.2057 0.4733 0.051 Uiso 1 calc . . R
C8 C 0.9446(5) -0.1544(5) 0.0165(4) 0.087(2) Uani 1 d B 1 D
H8A H 0.9073 -0.1228 -0.0161 0.131 Uiso 1 calc B 1 GR
H8B H 0.9954 -0.2037 0.0019 0.131 Uiso 1 calc B 1 GR
H8C H 0.9623 -0.1179 0.0335 0.131 Uiso 1 calc B 1 GR
C9 C 0.8766(4) -0.2469(4) 0.0385(3) 0.079(2) Uani 1 d B 1 D
H9A H 0.8492 -0.2696 0.0691 0.119 Uiso 1 calc B 1 GR
H9B H 0.9304 -0.2931 0.0239 0.119 Uiso 1 calc B 1 GR
H9C H 0.8382 -0.2187 0.0060 0.119 Uiso 1 calc B 1 GR
C10 C 0.9560(4) -0.2304(4) 0.1150(3) 0.0707(18) Uani 1 d B 1 D
H10S H 0.9731 -0.1922 0.1301 0.106 Uiso 1 calc B 1 GR
H10T H 1.0070 -0.2796 0.1005 0.106 Uiso 1 calc B 1 GR
H10U H 0.9265 -0.2490 0.1468 0.106 Uiso 1 calc B 1 GR
C114 C 0.2002(11) 0.6497(11) 0.1942(9) 0.0492(5) Uani 0.25 d A 2 D
O202 O 1.0242(4) 0.2209(4) 0.2635(2) 0.0946(10) Uani 1 d . . D
C206 C 1.0155(5) 0.2017(6) 0.1652(4) 0.0946(10) Uani 1 d . . D
H20N H 1.0400 0.2156 0.1276 0.114 Uiso 1 calc . . R
H20O H 1.0049 0.1538 0.1603 0.114 Uiso 1 calc . . R
C205 C 1.0762(6) 0.1804(6) 0.2160(4) 0.0946(10) Uani 1 d . . D
H205 H 1.1367 0.1465 0.2147 0.114 Uiso 1 calc . . R
C208 C 0.9557(5) 0.2965(6) 0.2393(4) 0.0946(10) Uani 1 d . . D
H20P H 0.9736 0.3409 0.2312 0.114 Uiso 1 calc . . R
H20Q H 0.9055 0.3170 0.2676 0.114 Uiso 1 calc . . R
C207 C 0.9332(5) 0.2782(6) 0.1847(4) 0.0946(10) Uani 1 d . . D
H20R H 0.9171 0.3266 0.1549 0.114 Uiso 1 calc . . R
H20S H 0.8852 0.2647 0.1919 0.114 Uiso 1 calc . . R
O206 O 0.1339(4) 0.9886(4) 0.1558(3) 0.1033(11) Uani 1 d . . D
C222 C 0.1409(7) 0.8713(6) 0.1171(4) 0.1033(11) Uani 1 d . . D
H22C H 0.0822 0.8895 0.1050 0.124 Uiso 1 calc . . R
H22D H 0.1819 0.8215 0.0958 0.124 Uiso 1 calc . . R
C224 C 0.1442(7) 0.9296(6) 0.2046(4) 0.1033(11) Uani 1 d . . D
H22E H 0.0956 0.9548 0.2338 0.124 Uiso 1 calc . . R
H22F H 0.1980 0.9138 0.2239 0.124 Uiso 1 calc . . R
C221 C 0.1638(6) 0.9423(6) 0.1055(4) 0.1033(11) Uani 1 d . . D
H22G H 0.2266 0.9195 0.0993 0.124 Uiso 1 calc . . R
H22H H 0.1358 0.9785 0.0701 0.124 Uiso 1 calc . . R
C223 C 0.1471(7) 0.8524(6) 0.1821(4) 0.1033(11) Uani 1 d . . D
H22I H 0.2014 0.8012 0.1918 0.124 Uiso 1 calc . . R
H22J H 0.0984 0.8439 0.1994 0.124 Uiso 1 calc . . R
O204 O 0.6817(5) 0.6120(6) 0.1837(4) 0.0668(10) Uani 0.50 d C 1 D
C216 C 0.7445(8) 0.6357(9) 0.1921(5) 0.0668(10) Uani 0.50 d C 1 D
H21D H 0.7177 0.6971 0.1966 0.080 Uiso 0.50 calc C 1 R
H21E H 0.7864 0.6220 0.1579 0.080 Uiso 0.50 calc C 1 R
C215 C 0.7882(8) 0.5864(8) 0.2472(6) 0.0668(10) Uani 0.50 d C 1 D
H21F H 0.7575 0.6161 0.2828 0.080 Uiso 0.50 calc C 1 R
H21G H 0.8485 0.5752 0.2460 0.080 Uiso 0.50 calc C 1 R
C214 C 0.7824(8) 0.5059(8) 0.2450(6) 0.0668(10) Uani 0.50 d C 1 D
H21H H 0.8272 0.4672 0.2177 0.080 Uiso 0.50 calc C 1 R
H21I H 0.7868 0.4763 0.2846 0.080 Uiso 0.50 calc C 1 R
C213 C 0.6938(9) 0.5408(9) 0.2221(6) 0.0668(10) Uani 0.50 d C 1 D
H21J H 0.6899 0.4981 0.2006 0.080 Uiso 0.50 calc C 1 R
H21K H 0.6499 0.5573 0.2549 0.080 Uiso 0.50 calc C 1 R
O201 O 0.7136(3) 0.0387(3) 0.6093(2) 0.0837(8) Uani 1 d . . D
C203 C 0.8339(5) -0.0724(5) 0.5682(3) 0.0837(8) Uani 1 d . . D
H20D H 0.8840 -0.0624 0.5592 0.100 Uiso 1 calc . . R
H20E H 0.8407 -0.1182 0.5446 0.100 Uiso 1 calc . . R
C202 C 0.8273(5) -0.0960(5) 0.6326(3) 0.0837(8) Uani 1 d . . D
H20F H 0.8841 -0.1239 0.6500 0.100 Uiso 1 calc . . R
H20G H 0.8009 -0.1338 0.6397 0.100 Uiso 1 calc . . R
C201 C 0.7690(5) -0.0096(5) 0.6570(3) 0.0837(8) Uani 1 d . . D
H20H H 0.7353 -0.0150 0.6927 0.100 Uiso 1 calc . . R
H20I H 0.8030 0.0171 0.6669 0.100 Uiso 1 calc . . R
C204 C 0.7543(5) 0.0050(5) 0.5545(3) 0.0837(8) Uani 1 d . . D
H20J H 0.7671 0.0462 0.5294 0.100 Uiso 1 calc . . R
H20K H 0.7164 -0.0079 0.5331 0.100 Uiso 1 calc . . R
O205 O 0.4066(4) 0.8871(3) 0.2540(2) 0.0857(9) Uani 1 d . . D
C217 C 0.3928(5) 0.8137(5) 0.2613(3) 0.0857(9) Uani 1 d . . D
H21L H 0.3737 0.8053 0.2243 0.103 Uiso 1 calc . . R
H21M H 0.3489 0.8201 0.2932 0.103 Uiso 1 calc . . R
C218 C 0.4765(5) 0.7421(5) 0.2764(3) 0.0857(9) Uani 1 d . . D
H21N H 0.5013 0.7049 0.2434 0.103 Uiso 1 calc . . R
H21O H 0.4698 0.7084 0.3117 0.103 Uiso 1 calc . . R
C219 C 0.5352(5) 0.7785(5) 0.2887(3) 0.0857(9) Uani 1 d . . D
H21P H 0.5645 0.7532 0.3260 0.103 Uiso 1 calc . . R
H21Q H 0.5784 0.7707 0.2560 0.103 Uiso 1 calc . . R
C220 C 0.4709(5) 0.8689(5) 0.2928(3) 0.0857(9) Uani 1 d . . D
H22K H 0.4462 0.8792 0.3336 0.103 Uiso 1 calc . . R
H22L H 0.4982 0.9053 0.2816 0.103 Uiso 1 calc . . R
O203 O 0.8156(5) 0.5164(6) 0.1921(4) 0.0668(10) Uani 0.50 d D 2 D
C210 C 0.7070(7) 0.6427(8) 0.2343(6) 0.0668(10) Uani 0.50 d D 2 D
H21R H 0.6719 0.6977 0.2127 0.080 Uiso 0.50 calc D 2 R
H21S H 0.7077 0.6518 0.2762 0.080 Uiso 0.50 calc D 2 R
C212 C 0.7543(8) 0.4978(8) 0.2263(6) 0.0668(10) Uani 0.50 d D 2 D
H21T H 0.7741 0.4746 0.2665 0.080 Uiso 0.50 calc D 2 R
H21U H 0.7450 0.4561 0.2075 0.080 Uiso 0.50 calc D 2 R
C209 C 0.7965(8) 0.5991(8) 0.2070(6) 0.0668(10) Uani 0.50 d D 2 D
H20L H 0.8014 0.6327 0.1710 0.080 Uiso 0.50 calc D 2 R
H20M H 0.8381 0.5943 0.2350 0.080 Uiso 0.50 calc D 2 R
C211 C 0.6730(8) 0.5806(8) 0.2285(7) 0.0668(10) Uani 0.50 d D 2 D
H21V H 0.6349 0.5801 0.2629 0.080 Uiso 0.50 calc D 2 R
H21W H 0.6415 0.5943 0.1921 0.080 Uiso 0.50 calc D 2 R


_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
Na1 O1 2.407(3) . ?
Na1 O2 2.788(3) . ?
Na1 O3 2.423(3) . ?
Na1 O7 2.985(3) . ?
Na1 O8 2.296(3) . ?
Na1 O101 2.377(4) . ?
Na2 O2 2.326(3) . ?
Na2 O3 2.316(3) . ?
Na2 O6 2.315(3) . ?
Na2 O7 2.324(3) . ?
Na2 O102 2.338(3) . ?
Na3 O3 2.409(3) . ?
Na3 O5 2.234(3) . ?
Na3 O103 2.270(3) . ?
Na4 O3 2.967(3) . ?
Na4 O4 2.294(3) . ?
Na4 O5 2.407(3) . ?
Na4 O6 2.698(3) . ?
Na4 O7 2.439(3) . ?
Na4 O104 2.364(4) . ?
Na5 O1 2.241(3) . ?
Na5 O7 2.380(3) . ?
Na5 O105 2.264(4) . ?
Na6 O4 2.203(3) . ?
Na6 O8 2.237(3) . ?
Na6 O106 2.353(4) . ?
Na6 O107 2.295(4) . ?
O1 C1 1.353(5) . ?
O2 C12 1.365(5) . ?
O3 C23 1.329(5) . ?
O4 C34 1.314(5) . ?
O5 C45 1.358(5) . ?
O6 C56 1.354(4) . ?
O7 C67 1.337(5) . ?
O8 C78 1.321(5) . ?
O101 C101 1.443(6) . ?
O101 C104 1.424(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.517(6) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 C103 1.528(7) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.503(7) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O102 C105 1.424(6) . ?
O102 C108 1.432(5) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.520(7) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C106 C107 1.534(8) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.478(7) . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
O103 C112 1.426(5) . ?
O103 C109 1.444(5) . ?
O104 C113 1.429(5) . ?
O104 C117 1.452(5) . ?
C113 C115 1.538(7) . ?
C113 C114 1.473(15) . ?
C116 C117 1.521(6) . ?
C116 C115 1.557(7) . ?
C116 C114 1.57(2) . ?
O105 C118 1.430(6) . ?
O105 C121 1.441(6) . ?
C118 H11A 0.9900 . ?
C118 H11B 0.9900 . ?
C118 C119 1.521(6) . ?
C119 H11C 0.9900 . ?
C119 H11D 0.9900 . ?
C119 C120 1.510(7) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C121 1.507(6) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
O106 C122 1.427(5) . ?
O106 C125 1.432(6) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C122 C123 1.526(6) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C123 C124 1.535(7) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C124 C125 1.507(7) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
O107 C126 1.456(6) . ?
O107 C129 1.416(6) . ?
C126 H12M 0.9900 . ?
C126 H12N 0.9900 . ?
C126 C127 1.502(7) . ?
C127 H12O 0.9900 . ?
C127 H12P 0.9900 . ?
C127 C128 1.538(8) . ?
C128 H12Q 0.9900 . ?
C128 H12R 0.9900 . ?
C128 C129 1.533(7) . ?
C129 H12S 0.9900 . ?
C129 H12T 0.9900 . ?
C1 C6 1.403(6) . ?
C1 C2 1.404(6) . ?
C6 C5 1.383(6) . ?
C6 C11 1.515(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(7) . ?
C4 C3 1.367(7) . ?
C4 C7 1.541(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.394(6) . ?
C2 C88 1.524(6) . ?
C7 C8 1.546(8) . ?
C7 C9 1.514(7) . ?
C7 C10 1.540(7) . ?
C11 H11E 0.9900 . ?
C11 H11F 0.9900 . ?
C11 C13 1.514(6) . ?
C12 C17 1.409(6) . ?
C12 C13 1.399(6) . ?
C17 C16 1.391(6) . ?
C17 C22 1.512(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.385(6) . ?
C15 C14 1.410(6) . ?
C15 C18 1.530(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.389(6) . ?
C18 C19 1.530(7) . ?
C18 C20 1.509(7) . ?
C18 C21 1.552(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C28 1.515(5) . ?
C23 C24 1.438(5) . ?
C23 C28 1.413(6) . ?
C24 C25 1.390(5) . ?
C24 C33 1.508(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(6) . ?
C26 C27 1.389(5) . ?
C26 C29 1.519(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(5) . ?
C29 C30 1.534(6) . ?
C29 C31 1.528(6) . ?
C29 C32 1.534(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C39 1.506(5) . ?
C34 C35 1.428(6) . ?
C34 C39 1.417(5) . ?
C35 C36 1.393(5) . ?
C35 C44 1.509(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(6) . ?
C37 C38 1.390(6) . ?
C37 C40 1.538(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(5) . ?
C40 C41 1.535(5) . ?
C40 C42 1.523(5) . ?
C40 C43 1.540(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C50 1.515(5) . ?
C45 C46 1.401(5) . ?
C45 C50 1.395(6) . ?
C46 C47 1.398(6) . ?
C46 C55 1.526(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(6) . ?
C48 C49 1.397(5) . ?
C48 C51 1.527(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(6) . ?
C51 C52 1.529(6) . ?
C51 C53 1.532(6) . ?
C51 C54 1.529(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C61 1.518(5) . ?
C56 C57 1.407(5) . ?
C56 C61 1.399(5) . ?
C57 C58 1.388(5) . ?
C57 C66 1.512(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.393(6) . ?
C59 C60 1.393(5) . ?
C59 C62 1.535(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.393(5) . ?
C62 C63 1.529(7) . ?
C62 C64 1.522(6) . ?
C62 C65 1.517(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C72 1.506(6) . ?
C67 C68 1.417(6) . ?
C67 C72 1.421(5) . ?
C68 C69 1.397(6) . ?
C68 C77 1.518(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.397(6) . ?
C70 C71 1.380(6) . ?
C70 C73 1.531(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.401(6) . ?
C73 C74 1.510(7) . ?
C73 C75 1.499(7) . ?
C73 C76 1.551(8) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C83 1.524(6) . ?
C78 C79 1.437(6) . ?
C78 C83 1.412(6) . ?
C79 C80 1.380(6) . ?
C79 C88 1.507(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.403(7) . ?
C81 C82 1.391(6) . ?
C81 C84 1.530(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.406(6) . ?
C84 C85 1.528(7) . ?
C84 C86 1.542(7) . ?
C84 C87 1.510(7) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 C111 1.498(7) . ?
C111 H11I 0.9900 . ?
C111 H11J 0.9900 . ?
C111 C110 1.505(7) . ?
C110 H11K 0.9900 . ?
C110 H11L 0.9900 . ?
C110 C109 1.518(7) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10S 0.9800 . ?
C10 H10T 0.9800 . ?
C10 H10U 0.9800 . ?
O202 C205 1.381(8) . ?
O202 C208 1.424(9) . ?
C206 H20N 0.9900 . ?
C206 H20O 0.9900 . ?
C206 C205 1.548(10) . ?
C206 C207 1.527(10) . ?
C205 H205 0.9500 . ?
C208 H20P 0.9900 . ?
C208 H20Q 0.9900 . ?
C208 C207 1.460(10) . ?
C207 H20R 0.9900 . ?
C207 H20S 0.9900 . ?
O206 C224 1.417(10) . ?
O206 C221 1.403(9) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C222 C221 1.512(10) . ?
C222 C223 1.491(11) . ?
C224 H22E 0.9900 . ?
C224 H22F 0.9900 . ?
C224 C223 1.515(10) . ?
C221 H22G 0.9900 . ?
C221 H22H 0.9900 . ?
C223 H22I 0.9900 . ?
C223 H22J 0.9900 . ?
O204 C216 1.408(12) . ?
O204 C213 1.414(13) . ?
C216 H21D 0.9900 . ?
C216 H21E 0.9900 . ?
C216 C215 1.504(13) . ?
C215 H21F 0.9900 . ?
C215 H21G 0.9900 . ?
C215 C214 1.514(14) . ?
C214 H21H 0.9900 . ?
C214 H21I 0.9900 . ?
C214 C213 1.512(14) . ?
C213 H21J 0.9900 . ?
C213 H21K 0.9900 . ?
O201 C201 1.447(8) . ?
O201 C204 1.429(8) . ?
C203 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 C202 1.497(9) . ?
C203 C204 1.467(9) . ?
C202 H20F 0.9900 . ?
C202 H20G 0.9900 . ?
C202 C201 1.536(9) . ?
C201 H20H 0.9900 . ?
C201 H20I 0.9900 . ?
C204 H20J 0.9900 . ?
C204 H20K 0.9900 . ?
O205 C217 1.452(8) . ?
O205 C220 1.401(8) . ?
C217 H21L 0.9900 . ?
C217 H21M 0.9900 . ?
C217 C218 1.472(10) . ?
C218 H21N 0.9900 . ?
C218 H21O 0.9900 . ?
C218 C219 1.533(9) . ?
C219 H21P 0.9900 . ?
C219 H21Q 0.9900 . ?
C219 C220 1.488(10) . ?
C220 H22K 0.9900 . ?
C220 H22L 0.9900 . ?
O203 C212 1.432(12) . ?
O203 C209 1.438(13) . ?
C210 H21R 0.9900 . ?
C210 H21S 0.9900 . ?
C210 C209 1.506(14) . ?
C210 C211 1.529(14) . ?
C212 H21T 0.9900 . ?
C212 H21U 0.9900 . ?
C212 C211 1.506(14) . ?
C209 H20L 0.9900 . ?
C209 H20M 0.9900 . ?
C211 H21V 0.9900 . ?
C211 H21W 0.9900 . ?

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 Na1 O2 54.55(9) . . ?
O1 Na1 O3 126.71(11) . . ?
O1 Na1 O7 78.78(10) . . ?
O2 Na1 O7 75.23(9) . . ?
O3 Na1 O2 73.08(10) . . ?
O3 Na1 O7 79.24(9) . . ?
O8 Na1 O1 95.58(11) . . ?
O8 Na1 O2 144.97(11) . . ?
O8 Na1 O3 128.05(12) . . ?
O8 Na1 O7 81.70(10) . . ?
O8 Na1 O101 103.28(13) . . ?
O101 Na1 O1 88.29(12) . . ?
O101 Na1 O2 94.45(12) . . ?
O101 Na1 O3 106.27(12) . . ?
O101 Na1 O7 166.60(12) . . ?
O2 Na2 O102 91.06(12) . . ?
O3 Na2 O2 84.35(11) . . ?
O3 Na2 O7 97.05(11) . . ?
O3 Na2 O102 132.47(13) . . ?
O6 Na2 O2 174.06(13) . . ?
O6 Na2 O3 98.82(11) . . ?
O6 Na2 O7 85.97(11) . . ?
O6 Na2 O102 83.10(12) . . ?
O7 Na2 O2 98.67(11) . . ?
O7 Na2 O102 130.32(12) . . ?
O5 Na3 O3 95.90(11) . . ?
O5 Na3 O103 113.73(12) . . ?
O103 Na3 O3 110.34(12) . . ?
O4 Na4 O3 80.93(10) . . ?
O4 Na4 O5 94.34(10) . . ?
O4 Na4 O6 145.52(11) . . ?
O4 Na4 O7 125.14(12) . . ?
O4 Na4 O104 103.47(13) . . ?
O5 Na4 O3 79.12(9) . . ?
O5 Na4 O6 56.10(9) . . ?
O5 Na4 O7 130.57(11) . . ?
O6 Na4 O3 76.56(9) . . ?
O7 Na4 O3 79.37(10) . . ?
O7 Na4 O6 75.81(9) . . ?
O104 Na4 O3 168.48(12) . . ?
O104 Na4 O5 89.86(12) . . ?
O104 Na4 O6 94.56(11) . . ?
O104 Na4 O7 105.85(12) . . ?
O1 Na5 O7 96.58(11) . . ?
O1 Na5 O105 118.00(14) . . ?
O105 Na5 O7 110.71(14) . . ?
O4 Na6 O8 107.62(12) . . ?
O4 Na6 O106 95.87(13) . . ?
O4 Na6 O107 121.73(14) . . ?
O8 Na6 O106 135.39(13) . . ?
O8 Na6 O107 106.34(14) . . ?
O107 Na6 O106 91.55(14) . . ?
Na5 O1 Na1 94.84(12) . . ?
C1 O1 Na1 121.6(2) . . ?
C1 O1 Na5 131.7(2) . . ?
Na2 O2 Na1 76.28(10) . . ?
C12 O2 Na1 132.8(2) . . ?
C12 O2 Na2 132.5(2) . . ?
Na1 O3 Na4 83.89(10) . . ?
Na2 O3 Na1 84.26(10) . . ?
Na2 O3 Na3 113.39(11) . . ?
Na2 O3 Na4 71.06(8) . . ?
Na3 O3 Na1 148.74(14) . . ?
Na3 O3 Na4 78.44(9) . . ?
C23 O3 Na1 96.9(2) . . ?
C23 O3 Na2 132.5(2) . . ?
C23 O3 Na3 89.6(2) . . ?
C23 O3 Na4 156.4(2) . . ?
Na6 O4 Na4 108.80(12) . . ?
C34 O4 Na4 112.5(2) . . ?
C34 O4 Na6 135.3(2) . . ?
Na3 O5 Na4 95.09(11) . . ?
C45 O5 Na3 131.9(2) . . ?
C45 O5 Na4 120.9(2) . . ?
Na2 O6 Na4 76.42(9) . . ?
C56 O6 Na2 132.3(2) . . ?
C56 O6 Na4 132.1(3) . . ?
Na2 O7 Na1 72.37(9) . . ?
Na2 O7 Na4 81.67(10) . . ?
Na2 O7 Na5 112.37(13) . . ?
Na4 O7 Na1 83.24(9) . . ?
Na5 O7 Na1 78.42(9) . . ?
Na5 O7 Na4 151.77(13) . . ?
C67 O7 Na1 155.6(2) . . ?
C67 O7 Na2 131.9(2) . . ?
C67 O7 Na4 96.9(2) . . ?
C67 O7 Na5 91.3(2) . . ?
Na6 O8 Na1 110.70(13) . . ?
C78 O8 Na1 110.3(2) . . ?
C78 O8 Na6 131.5(3) . . ?
C101 O101 Na1 122.1(3) . . ?
C104 O101 Na1 130.7(3) . . ?
C104 O101 C101 105.9(4) . . ?
O101 C101 H10A 110.4 . . ?
O101 C101 H10B 110.4 . . ?
O101 C101 C102 106.4(4) . . ?
H10A C101 H10B 108.6 . . ?
C102 C101 H10A 110.4 . . ?
C102 C101 H10B 110.4 . . ?
C101 C102 H10C 111.0 . . ?
C101 C102 H10D 111.0 . . ?
C101 C102 C103 104.0(4) . . ?
H10C C102 H10D 109.0 . . ?
C103 C102 H10C 111.0 . . ?
C103 C102 H10D 111.0 . . ?
C102 C103 H10E 110.9 . . ?
C102 C103 H10F 110.9 . . ?
H10E C103 H10F 108.9 . . ?
C104 C103 C102 104.3(4) . . ?
C104 C103 H10E 110.9 . . ?
C104 C103 H10F 110.9 . . ?
O101 C104 C103 104.5(4) . . ?
O101 C104 H10G 110.9 . . ?
O101 C104 H10H 110.9 . . ?
C103 C104 H10G 110.9 . . ?
C103 C104 H10H 110.9 . . ?
H10G C104 H10H 108.9 . . ?
C105 O102 Na2 122.6(3) . . ?
C105 O102 C108 106.2(4) . . ?
C108 O102 Na2 130.9(3) . . ?
O102 C105 H10I 111.3 . . ?
O102 C105 H10J 111.3 . . ?
O102 C105 C106 102.4(4) . . ?
H10I C105 H10J 109.2 . . ?
C106 C105 H10I 111.3 . . ?
C106 C105 H10J 111.3 . . ?
C105 C106 H10K 110.6 . . ?
C105 C106 H10L 110.6 . . ?
C105 C106 C107 105.5(5) . . ?
H10K C106 H10L 108.8 . . ?
C107 C106 H10K 110.6 . . ?
C107 C106 H10L 110.6 . . ?
C106 C107 H10M 111.1 . . ?
C106 C107 H10N 111.1 . . ?
H10M C107 H10N 109.1 . . ?
C108 C107 C106 103.1(5) . . ?
C108 C107 H10M 111.1 . . ?
C108 C107 H10N 111.1 . . ?
O102 C108 C107 103.6(4) . . ?
O102 C108 H10O 111.0 . . ?
O102 C108 H10P 111.0 . . ?
C107 C108 H10O 111.0 . . ?
C107 C108 H10P 111.0 . . ?
H10O C108 H10P 109.0 . . ?
C112 O103 Na3 117.0(3) . . ?
C112 O103 C109 109.3(3) . . ?
C109 O103 Na3 131.2(3) . . ?
C113 O104 Na4 125.6(3) . . ?
C113 O104 C117 108.4(4) . . ?
C117 O104 Na4 125.5(3) . . ?
O104 C113 C115 107.4(4) . . ?
O104 C113 C114 103.9(9) . . ?
C114 C113 C115 42.4(8) . . ?
C117 C116 C115 99.9(4) . . ?
C117 C116 C114 102.9(7) . . ?
C115 C116 C114 40.9(8) . . ?
O104 C117 C116 106.3(4) . . ?
C113 C115 C116 100.7(4) . . ?
C118 O105 Na5 125.8(3) . . ?
C118 O105 C121 107.9(4) . . ?
C121 O105 Na5 124.3(3) . . ?
O105 C118 H11A 110.5 . . ?
O105 C118 H11B 110.5 . . ?
O105 C118 C119 106.3(4) . . ?
H11A C118 H11B 108.7 . . ?
C119 C118 H11A 110.5 . . ?
C119 C118 H11B 110.5 . . ?
C118 C119 H11C 110.6 . . ?
C118 C119 H11D 110.6 . . ?
H11C C119 H11D 108.8 . . ?
C120 C119 C118 105.6(4) . . ?
C120 C119 H11C 110.6 . . ?
C120 C119 H11D 110.6 . . ?
C119 C120 H12A 111.4 . . ?
C119 C120 H12B 111.4 . . ?
H12A C120 H12B 109.2 . . ?
C121 C120 C119 102.1(4) . . ?
C121 C120 H12A 111.4 . . ?
C121 C120 H12B 111.4 . . ?
O105 C121 C120 104.6(4) . . ?
O105 C121 H12C 110.8 . . ?
O105 C121 H12D 110.8 . . ?
C120 C121 H12C 110.8 . . ?
C120 C121 H12D 110.8 . . ?
H12C C121 H12D 108.9 . . ?
C122 O106 Na6 136.1(3) . . ?
C122 O106 C125 106.0(4) . . ?
C125 O106 Na6 117.1(3) . . ?
O106 C122 H12E 110.8 . . ?
O106 C122 H12F 110.8 . . ?
O106 C122 C123 104.9(4) . . ?
H12E C122 H12F 108.8 . . ?
C123 C122 H12E 110.8 . . ?
C123 C122 H12F 110.8 . . ?
C122 C123 H12G 111.0 . . ?
C122 C123 H12H 111.0 . . ?
C122 C123 C124 103.8(4) . . ?
H12G C123 H12H 109.0 . . ?
C124 C123 H12G 111.0 . . ?
C124 C123 H12H 111.0 . . ?
C123 C124 H12I 110.9 . . ?
C123 C124 H12J 110.9 . . ?
H12I C124 H12J 108.9 . . ?
C125 C124 C123 104.4(4) . . ?
C125 C124 H12I 110.9 . . ?
C125 C124 H12J 110.9 . . ?
O106 C125 C124 107.2(4) . . ?
O106 C125 H12K 110.3 . . ?
O106 C125 H12L 110.3 . . ?
C124 C125 H12K 110.3 . . ?
C124 C125 H12L 110.3 . . ?
H12K C125 H12L 108.5 . . ?
C126 O107 Na6 123.2(3) . . ?
C129 O107 Na6 126.6(3) . . ?
C129 O107 C126 110.0(4) . . ?
O107 C126 H12M 110.5 . . ?
O107 C126 H12N 110.5 . . ?
O107 C126 C127 106.2(5) . . ?
H12M C126 H12N 108.7 . . ?
C127 C126 H12M 110.5 . . ?
C127 C126 H12N 110.5 . . ?
C126 C127 H12O 111.5 . . ?
C126 C127 H12P 111.5 . . ?
C126 C127 C128 101.5(5) . . ?
H12O C127 H12P 109.3 . . ?
C128 C127 H12O 111.5 . . ?
C128 C127 H12P 111.5 . . ?
C127 C128 H12Q 111.5 . . ?
C127 C128 H12R 111.5 . . ?
H12Q C128 H12R 109.3 . . ?
C129 C128 C127 101.3(5) . . ?
C129 C128 H12Q 111.5 . . ?
C129 C128 H12R 111.5 . . ?
O107 C129 C128 105.4(5) . . ?
O107 C129 H12S 110.7 . . ?
O107 C129 H12T 110.7 . . ?
C128 C129 H12S 110.7 . . ?
C128 C129 H12T 110.7 . . ?
H12S C129 H12T 108.8 . . ?
O1 C1 C6 120.3(4) . . ?
O1 C1 C2 120.3(4) . . ?
C6 C1 C2 119.3(4) . . ?
C1 C6 C11 120.2(4) . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C11 120.7(4) . . ?
C6 C5 H5 118.6 . . ?
C6 C5 C4 122.7(4) . . ?
C4 C5 H5 118.6 . . ?
C5 C4 C7 120.9(4) . . ?
C3 C4 C5 116.8(4) . . ?
C3 C4 C7 122.3(4) . . ?
C4 C3 H3 118.3 . . ?
C4 C3 C2 123.4(4) . . ?
C2 C3 H3 118.3 . . ?
C1 C2 C88 121.3(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 C88 120.1(4) . . ?
C4 C7 C8 112.5(5) . . ?
C9 C7 C4 110.2(4) . . ?
C9 C7 C8 108.2(5) . . ?
C9 C7 C10 108.0(5) . . ?
C10 C7 C4 110.8(4) . . ?
C10 C7 C8 107.0(5) . . ?
C6 C11 H11E 108.3 . . ?
C6 C11 H11F 108.3 . . ?
H11E C11 H11F 107.4 . . ?
C13 C11 C6 115.9(3) . . ?
C13 C11 H11E 108.3 . . ?
C13 C11 H11F 108.3 . . ?
O2 C12 C17 118.9(4) . . ?
O2 C12 C13 120.6(4) . . ?
C13 C12 C17 120.5(4) . . ?
C12 C17 C22 121.7(4) . . ?
C16 C17 C12 118.1(4) . . ?
C16 C17 C22 120.1(4) . . ?
C17 C16 H16 118.1 . . ?
C15 C16 C17 123.7(4) . . ?
C15 C16 H16 118.1 . . ?
C16 C15 C14 116.1(4) . . ?
C16 C15 C18 123.4(4) . . ?
C14 C15 C18 120.5(4) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 C15 122.8(4) . . ?
C13 C14 H14 118.6 . . ?
C12 C13 C11 121.0(4) . . ?
C14 C13 C11 120.2(4) . . ?
C14 C13 C12 118.7(4) . . ?
C15 C18 C19 112.5(4) . . ?
C15 C18 C21 109.3(4) . . ?
C19 C18 C21 106.1(5) . . ?
C20 C18 C15 110.7(4) . . ?
C20 C18 C19 108.6(5) . . ?
C20 C18 C21 109.6(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.0 . . ?
C17 C22 H22B 109.0 . . ?
C17 C22 C28 112.9(3) . . ?
H22A C22 H22B 107.8 . . ?
C28 C22 H22A 109.0 . . ?
C28 C22 H22B 109.0 . . ?
O3 C23 C24 120.0(4) . . ?
O3 C23 C28 123.2(3) . . ?
C28 C23 C24 116.8(3) . . ?
C23 C24 C33 119.9(3) . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 C33 120.2(3) . . ?
C24 C25 H25 118.2 . . ?
C24 C25 C26 123.6(4) . . ?
C26 C25 H25 118.2 . . ?
C25 C26 C29 120.0(3) . . ?
C27 C26 C25 115.6(4) . . ?
C27 C26 C29 124.4(4) . . ?
C26 C27 H27 118.3 . . ?
C26 C27 C28 123.4(4) . . ?
C28 C27 H27 118.3 . . ?
C23 C28 C22 122.7(3) . . ?
C27 C28 C22 116.8(4) . . ?
C27 C28 C23 120.6(3) . . ?
C26 C29 C30 109.9(3) . . ?
C26 C29 C31 111.7(3) . . ?
C26 C29 C32 109.6(4) . . ?
C31 C29 C30 108.1(4) . . ?
C31 C29 C32 108.9(4) . . ?
C32 C29 C30 108.5(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C24 C33 H33A 109.4 . . ?
C24 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C39 C33 C24 111.4(3) . . ?
C39 C33 H33A 109.4 . . ?
C39 C33 H33B 109.4 . . ?
O4 C34 C35 121.1(3) . . ?
O4 C34 C39 122.4(4) . . ?
C39 C34 C35 116.4(3) . . ?
C34 C35 C44 119.1(3) . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 C44 120.3(3) . . ?
C35 C36 H36 118.6 . . ?
C35 C36 C37 122.7(4) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 C40 120.9(3) . . ?
C38 C37 C36 116.2(3) . . ?
C38 C37 C40 122.9(3) . . ?
C37 C38 H38 118.5 . . ?
C37 C38 C39 123.0(4) . . ?
C39 C38 H38 118.5 . . ?
C34 C39 C33 120.4(3) . . ?
C38 C39 C33 118.6(4) . . ?
C38 C39 C34 120.8(3) . . ?
C37 C40 C43 111.7(3) . . ?
C41 C40 C37 108.9(3) . . ?
C41 C40 C43 108.2(3) . . ?
C42 C40 C37 110.8(3) . . ?
C42 C40 C41 109.4(3) . . ?
C42 C40 C43 107.8(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C35 C44 H44A 108.1 . . ?
C35 C44 H44B 108.1 . . ?
C35 C44 C50 116.8(3) . . ?
H44A C44 H44B 107.3 . . ?
C50 C44 H44A 108.1 . . ?
C50 C44 H44B 108.1 . . ?
O5 C45 C46 120.0(3) . . ?
O5 C45 C50 120.3(3) . . ?
C50 C45 C46 119.7(4) . . ?
C45 C46 C55 120.5(3) . . ?
C47 C46 C45 119.5(4) . . ?
C47 C46 C55 119.9(3) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.1(4) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 C49 116.9(4) . . ?
C47 C48 C51 123.1(3) . . ?
C49 C48 C51 119.9(4) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 C48 123.0(4) . . ?
C50 C49 H49 118.5 . . ?
C45 C50 C44 121.3(3) . . ?
C49 C50 C44 119.7(4) . . ?
C49 C50 C45 118.8(4) . . ?
C48 C51 C52 109.8(4) . . ?
C48 C51 C53 110.2(3) . . ?
C48 C51 C54 111.8(4) . . ?
C52 C51 C53 108.9(4) . . ?
C52 C51 C54 108.4(4) . . ?
C54 C51 C53 107.7(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C46 C55 H55A 108.3 . . ?
C46 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C61 C55 C46 115.9(3) . . ?
C61 C55 H55A 108.3 . . ?
C61 C55 H55B 108.3 . . ?
O6 C56 C57 119.2(3) . . ?
O6 C56 C61 121.1(3) . . ?
C61 C56 C57 119.7(3) . . ?
C56 C57 C66 121.5(3) . . ?
C58 C57 C56 118.7(3) . . ?
C58 C57 C66 119.8(3) . . ?
C57 C58 H58 118.4 . . ?
C57 C58 C59 123.2(4) . . ?
C59 C58 H58 118.4 . . ?
C58 C59 C62 120.0(3) . . ?
C60 C59 C58 116.6(3) . . ?
C60 C59 C62 123.3(4) . . ?
C59 C60 H60 118.8 . . ?
C59 C60 C61 122.5(4) . . ?
C61 C60 H60 118.8 . . ?
C56 C61 C55 121.2(3) . . ?
C60 C61 C55 119.5(3) . . ?
C60 C61 C56 119.4(3) . . ?
C63 C62 C59 108.2(4) . . ?
C64 C62 C59 110.0(3) . . ?
C64 C62 C63 109.6(4) . . ?
C65 C62 C59 112.6(3) . . ?
C65 C62 C63 108.3(4) . . ?
C65 C62 C64 108.1(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C57 C66 H66A 109.0 . . ?
C57 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C72 C66 C57 113.0(3) . . ?
C72 C66 H66A 109.0 . . ?
C72 C66 H66B 109.0 . . ?
O7 C67 C68 121.1(3) . . ?
O7 C67 C72 122.6(4) . . ?
C68 C67 C72 116.3(4) . . ?
C67 C68 C77 118.8(4) . . ?
C69 C68 C67 121.1(4) . . ?
C69 C68 C77 120.1(4) . . ?
C68 C69 H69 118.6 . . ?
C68 C69 C70 122.8(4) . . ?
C70 C69 H69 118.6 . . ?
C69 C70 C73 124.5(4) . . ?
C71 C70 C69 115.7(4) . . ?
C71 C70 C73 119.8(4) . . ?
C70 C71 H71 118.0 . . ?
C70 C71 C72 123.9(4) . . ?
C72 C71 H71 118.0 . . ?
C67 C72 C66 123.0(3) . . ?
C71 C72 C66 116.9(4) . . ?
C71 C72 C67 120.1(4) . . ?
C70 C73 C76 109.9(4) . . ?
C74 C73 C70 113.4(4) . . ?
C74 C73 C76 105.9(5) . . ?
C75 C73 C70 110.0(4) . . ?
C75 C73 C74 110.1(5) . . ?
C75 C73 C76 107.4(5) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C68 C77 H77A 109.2 . . ?
C68 C77 H77B 109.2 . . ?
C68 C77 C83 112.3(3) . . ?
H77A C77 H77B 107.9 . . ?
C83 C77 H77A 109.2 . . ?
C83 C77 H77B 109.2 . . ?
O8 C78 C79 121.7(4) . . ?
O8 C78 C83 121.8(4) . . ?
C83 C78 C79 116.5(3) . . ?
C78 C79 C88 119.0(3) . . ?
C80 C79 C78 120.3(4) . . ?
C80 C79 C88 120.7(4) . . ?
C79 C80 H80 118.3 . . ?
C79 C80 C81 123.4(4) . . ?
C81 C80 H80 118.3 . . ?
C80 C81 C84 120.8(4) . . ?
C82 C81 C80 116.2(4) . . ?
C82 C81 C84 123.0(4) . . ?
C81 C82 H82 118.8 . . ?
C81 C82 C83 122.5(4) . . ?
C83 C82 H82 118.8 . . ?
C78 C83 C77 120.7(4) . . ?
C82 C83 C77 118.3(4) . . ?
C82 C83 C78 120.9(4) . . ?
C81 C84 C86 108.8(4) . . ?
C85 C84 C81 111.9(4) . . ?
C85 C84 C86 106.8(5) . . ?
C87 C84 C81 110.6(4) . . ?
C87 C84 C85 109.1(4) . . ?
C87 C84 C86 109.4(4) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C2 C88 H88A 108.1 . . ?
C2 C88 H88B 108.1 . . ?
C79 C88 C2 116.9(3) . . ?
C79 C88 H88A 108.1 . . ?
C79 C88 H88B 108.1 . . ?
H88A C88 H88B 107.3 . . ?
O103 C112 H11G 110.3 . . ?
O103 C112 H11H 110.3 . . ?
O103 C112 C111 107.2(4) . . ?
H11G C112 H11H 108.5 . . ?
C111 C112 H11G 110.3 . . ?
C111 C112 H11H 110.3 . . ?
C112 C111 H11I 111.3 . . ?
C112 C111 H11J 111.3 . . ?
C112 C111 C110 102.2(4) . . ?
H11I C111 H11J 109.2 . . ?
C110 C111 H11I 111.3 . . ?
C110 C111 H11J 111.3 . . ?
C111 C110 H11K 111.4 . . ?
C111 C110 H11L 111.4 . . ?
C111 C110 C109 101.9(4) . . ?
H11K C110 H11L 109.2 . . ?
C109 C110 H11K 111.4 . . ?
C109 C110 H11L 111.4 . . ?
O103 C109 C110 103.1(4) . . ?
O103 C109 H10Q 111.1 . . ?
O103 C109 H10R 111.1 . . ?
C110 C109 H10Q 111.1 . . ?
C110 C109 H10R 111.1 . . ?
H10Q C109 H10R 109.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C10 H10S 109.5 . . ?
C7 C10 H10T 109.5 . . ?
C7 C10 H10U 109.5 . . ?
C113 C114 C116 103.3(11) . . ?
C205 O202 C208 105.8(6) . . ?
H20N C206 H20O 109.0 . . ?
C205 C206 H20N 111.0 . . ?
C205 C206 H20O 111.0 . . ?
C207 C206 H20N 111.0 . . ?
C207 C206 H20O 111.0 . . ?
C207 C206 C205 103.9(6) . . ?
O202 C205 C206 105.9(7) . . ?
O202 C205 H205 127.1 . . ?
C206 C205 H205 127.1 . . ?
O202 C208 H20P 110.0 . . ?
O202 C208 H20Q 110.0 . . ?
O202 C208 C207 108.4(7) . . ?
H20P C208 H20Q 108.4 . . ?
C207 C208 H20P 110.0 . . ?
C207 C208 H20Q 110.0 . . ?
C206 C207 H20R 111.1 . . ?
C206 C207 H20S 111.1 . . ?
C208 C207 C206 103.2(7) . . ?
C208 C207 H20R 111.1 . . ?
C208 C207 H20S 111.1 . . ?
H20R C207 H20S 109.1 . . ?
C221 O206 C224 106.6(7) . . ?
H22C C222 H22D 109.1 . . ?
C221 C222 H22C 111.1 . . ?
C221 C222 H22D 111.1 . . ?
C223 C222 H22C 111.1 . . ?
C223 C222 H22D 111.1 . . ?
C223 C222 C221 103.2(7) . . ?
O206 C224 H22E 110.1 . . ?
O206 C224 H22F 110.1 . . ?
O206 C224 C223 108.0(7) . . ?
H22E C224 H22F 108.4 . . ?
C223 C224 H22E 110.1 . . ?
C223 C224 H22F 110.1 . . ?
O206 C221 C222 106.0(7) . . ?
O206 C221 H22G 110.5 . . ?
O206 C221 H22H 110.5 . . ?
C222 C221 H22G 110.5 . . ?
C222 C221 H22H 110.5 . . ?
H22G C221 H22H 108.7 . . ?
C222 C223 C224 104.5(7) . . ?
C222 C223 H22I 110.9 . . ?
C222 C223 H22J 110.9 . . ?
C224 C223 H22I 110.9 . . ?
C224 C223 H22J 110.9 . . ?
H22I C223 H22J 108.9 . . ?
C216 O204 C213 109.9(9) . . ?
O204 C216 H21D 110.5 . . ?
O204 C216 H21E 110.5 . . ?
O204 C216 C215 106.3(9) . . ?
H21D C216 H21E 108.7 . . ?
C215 C216 H21D 110.5 . . ?
C215 C216 H21E 110.5 . . ?
C216 C215 H21F 111.5 . . ?
C216 C215 H21G 111.5 . . ?
C216 C215 C214 101.4(10) . . ?
H21F C215 H21G 109.3 . . ?
C214 C215 H21F 111.5 . . ?
C214 C215 H21G 111.5 . . ?
C215 C214 H21H 111.6 . . ?
C215 C214 H21I 111.6 . . ?
H21H C214 H21I 109.4 . . ?
C213 C214 C215 100.7(10) . . ?
C213 C214 H21H 111.6 . . ?
C213 C214 H21I 111.6 . . ?
O204 C213 C214 105.8(10) . . ?
O204 C213 H21J 110.6 . . ?
O204 C213 H21K 110.6 . . ?
C214 C213 H21J 110.6 . . ?
C214 C213 H21K 110.6 . . ?
H21J C213 H21K 108.7 . . ?
C204 O201 C201 110.0(5) . . ?
H20D C203 H20E 108.6 . . ?
C202 C203 H20D 110.3 . . ?
C202 C203 H20E 110.3 . . ?
C204 C203 H20D 110.3 . . ?
C204 C203 H20E 110.3 . . ?
C204 C203 C202 106.9(6) . . ?
C203 C202 H20F 111.4 . . ?
C203 C202 H20G 111.4 . . ?
C203 C202 C201 101.9(6) . . ?
H20F C202 H20G 109.3 . . ?
C201 C202 H20F 111.4 . . ?
C201 C202 H20G 111.4 . . ?
O201 C201 C202 103.8(6) . . ?
O201 C201 H20H 111.0 . . ?
O201 C201 H20I 111.0 . . ?
C202 C201 H20H 111.0 . . ?
C202 C201 H20I 111.0 . . ?
H20H C201 H20I 109.0 . . ?
O201 C204 C203 106.9(6) . . ?
O201 C204 H20J 110.3 . . ?
O201 C204 H20K 110.3 . . ?
C203 C204 H20J 110.3 . . ?
C203 C204 H20K 110.3 . . ?
H20J C204 H20K 108.6 . . ?
C220 O205 C217 104.8(6) . . ?
O205 C217 H21L 110.7 . . ?
O205 C217 H21M 110.7 . . ?
O205 C217 C218 105.2(6) . . ?
H21L C217 H21M 108.8 . . ?
C218 C217 H21L 110.7 . . ?
C218 C217 H21M 110.7 . . ?
C217 C218 H21N 110.2 . . ?
C217 C218 H21O 110.2 . . ?
C217 C218 C219 107.5(6) . . ?
H21N C218 H21O 108.5 . . ?
C219 C218 H21N 110.2 . . ?
C219 C218 H21O 110.2 . . ?
C218 C219 H21P 111.7 . . ?
C218 C219 H21Q 111.7 . . ?
H21P C219 H21Q 109.5 . . ?
C220 C219 C218 100.1(7) . . ?
C220 C219 H21P 111.7 . . ?
C220 C219 H21Q 111.7 . . ?
O205 C220 C219 107.3(6) . . ?
O205 C220 H22K 110.3 . . ?
O205 C220 H22L 110.3 . . ?
C219 C220 H22K 110.3 . . ?
C219 C220 H22L 110.3 . . ?
H22K C220 H22L 108.5 . . ?
C212 O203 C209 105.2(9) . . ?
H21R C210 H21S 109.1 . . ?
C209 C210 H21R 111.1 . . ?
C209 C210 H21S 111.1 . . ?
C209 C210 C211 103.1(10) . . ?
C211 C210 H21R 111.1 . . ?
C211 C210 H21S 111.1 . . ?
O203 C212 H21T 110.6 . . ?
O203 C212 H21U 110.6 . . ?
O203 C212 C211 105.5(10) . . ?
H21T C212 H21U 108.8 . . ?
C211 C212 H21T 110.6 . . ?
C211 C212 H21U 110.6 . . ?
O203 C209 C210 109.5(9) . . ?
O203 C209 H20L 109.8 . . ?
O203 C209 H20M 109.8 . . ?
C210 C209 H20L 109.8 . . ?
C210 C209 H20M 109.8 . . ?
H20L C209 H20M 108.2 . . ?
C210 C211 H21V 111.3 . . ?
C210 C211 H21W 111.3 . . ?
C212 C211 C210 102.1(10) . . ?
C212 C211 H21V 111.3 . . ?
C212 C211 H21W 111.3 . . ?
H21V C211 H21W 109.2 . . ?

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
Na1 O1 C1 C6 119.4(3) . . . . ?
Na1 O1 C1 C2 -58.8(4) . . . . ?
Na1 O2 C12 C17 81.9(4) . . . . ?
Na1 O2 C12 C13 -99.2(4) . . . . ?
Na1 O3 C23 C24 72.0(3) . . . . ?
Na1 O3 C23 C28 -109.7(3) . . . . ?
Na1 O7 C67 C68 -13.2(8) . . . . ?
Na1 O7 C67 C72 166.7(4) . . . . ?
Na1 O8 C78 C79 -72.3(4) . . . . ?
Na1 O8 C78 C83 105.5(4) . . . . ?
Na1 O101 C101 C102 159.6(3) . . . . ?
Na1 O101 C104 C103 -153.2(3) . . . . ?
Na2 O2 C12 C17 -32.4(5) . . . . ?
Na2 O2 C12 C13 146.5(3) . . . . ?
Na2 O3 C23 C24 160.5(3) . . . . ?
Na2 O3 C23 C28 -21.2(5) . . . . ?
Na2 O6 C56 C57 -31.7(5) . . . . ?
Na2 O6 C56 C61 147.6(3) . . . . ?
Na2 O7 C67 C68 160.6(3) . . . . ?
Na2 O7 C67 C72 -19.5(5) . . . . ?
Na2 O102 C105 C106 134.6(4) . . . . ?
Na2 O102 C108 C107 -128.1(4) . . . . ?
Na3 O3 C23 C24 -77.3(3) . . . . ?
Na3 O3 C23 C28 100.9(3) . . . . ?
Na3 O5 C45 C46 -110.0(3) . . . . ?
Na3 O5 C45 C50 71.4(5) . . . . ?
Na3 O103 C112 C111 163.7(3) . . . . ?
Na3 O103 C109 C110 175.2(3) . . . . ?
Na4 O3 C23 C24 -18.5(8) . . . . ?
Na4 O3 C23 C28 159.8(4) . . . . ?
Na4 O4 C34 C35 -71.0(4) . . . . ?
Na4 O4 C34 C39 104.8(3) . . . . ?
Na4 O5 C45 C46 117.5(3) . . . . ?
Na4 O5 C45 C50 -61.1(4) . . . . ?
Na4 O6 C56 C57 81.5(4) . . . . ?
Na4 O6 C56 C61 -99.2(4) . . . . ?
Na4 O7 C67 C68 75.6(4) . . . . ?
Na4 O7 C67 C72 -104.4(3) . . . . ?
Na4 O104 C113 C115 165.8(3) . . . . ?
Na4 O104 C113 C114 -150.2(8) . . . . ?
Na4 O104 C117 C116 167.4(3) . . . . ?
Na5 O1 C1 C6 -107.6(4) . . . . ?
Na5 O1 C1 C2 74.3(5) . . . . ?
Na5 O7 C67 C68 -77.3(4) . . . . ?
Na5 O7 C67 C72 102.6(3) . . . . ?
Na5 O105 C118 C119 -177.6(4) . . . . ?
Na5 O105 C121 C120 160.9(4) . . . . ?
Na6 O4 C34 C35 132.8(3) . . . . ?
Na6 O4 C34 C39 -51.4(5) . . . . ?
Na6 O8 C78 C79 141.7(3) . . . . ?
Na6 O8 C78 C83 -40.5(5) . . . . ?
Na6 O106 C122 C123 152.2(3) . . . . ?
Na6 O106 C125 C124 -155.0(3) . . . . ?
Na6 O107 C126 C127 165.3(4) . . . . ?
Na6 O107 C129 C128 169.5(4) . . . . ?
O1 Na1 O2 Na2 -125.05(13) . . . . ?
O1 Na1 O2 C12 98.7(3) . . . . ?
O1 Na1 O3 Na2 -32.95(17) . . . . ?
O1 Na1 O3 Na3 -160.1(2) . . . . ?
O1 Na1 O3 Na4 -104.45(14) . . . . ?
O1 Na1 O3 C23 99.3(2) . . . . ?
O1 Na1 O7 Na2 95.39(10) . . . . ?
O1 Na1 O7 Na4 178.76(11) . . . . ?
O1 Na1 O7 Na5 -22.82(10) . . . . ?
O1 Na1 O7 C67 -89.5(6) . . . . ?
O1 Na1 O8 Na6 169.77(13) . . . . ?
O1 Na1 O8 C78 16.3(3) . . . . ?
O1 Na1 O101 C101 -65.0(3) . . . . ?
O1 Na1 O101 C104 129.8(4) . . . . ?
O1 Na5 O7 Na1 24.29(10) . . . . ?
O1 Na5 O7 Na2 -40.97(14) . . . . ?
O1 Na5 O7 Na4 74.8(3) . . . . ?
O1 Na5 O7 C67 -178.0(2) . . . . ?
O1 Na5 O105 C118 25.8(5) . . . . ?
O1 Na5 O105 C121 -172.3(4) . . . . ?
O1 C1 C6 C5 -174.9(4) . . . . ?
O1 C1 C6 C11 5.2(6) . . . . ?
O1 C1 C2 C3 175.9(4) . . . . ?
O1 C1 C2 C88 1.2(6) . . . . ?
O2 Na1 O1 Na5 103.65(13) . . . . ?
O2 Na1 O1 C1 -109.5(3) . . . . ?
O2 Na1 O3 Na2 -43.50(9) . . . . ?
O2 Na1 O3 Na3 -170.6(3) . . . . ?
O2 Na1 O3 Na4 -115.00(9) . . . . ?
O2 Na1 O3 C23 88.7(2) . . . . ?
O2 Na1 O7 Na2 39.39(8) . . . . ?
O2 Na1 O7 Na4 122.76(10) . . . . ?
O2 Na1 O7 Na5 -78.82(10) . . . . ?
O2 Na1 O7 C67 -145.5(6) . . . . ?
O2 Na1 O8 Na6 140.92(17) . . . . ?
O2 Na1 O8 C78 -12.5(4) . . . . ?
O2 Na1 O101 C101 -10.7(3) . . . . ?
O2 Na1 O101 C104 -175.9(4) . . . . ?
O2 Na2 O3 Na1 52.48(11) . . . . ?
O2 Na2 O3 Na3 -154.31(14) . . . . ?
O2 Na2 O3 Na4 137.98(10) . . . . ?
O2 Na2 O3 C23 -41.6(3) . . . . ?
O2 Na2 O6 Na4 173.5(11) . . . . ?
O2 Na2 O6 C56 -51.0(13) . . . . ?
O2 Na2 O7 Na1 -48.07(9) . . . . ?
O2 Na2 O7 Na4 -133.59(10) . . . . ?
O2 Na2 O7 Na5 20.92(14) . . . . ?
O2 Na2 O7 C67 134.6(3) . . . . ?
O2 Na2 O102 C105 -27.7(4) . . . . ?
O2 Na2 O102 C108 144.8(4) . . . . ?
O2 C12 C17 C16 178.9(3) . . . . ?
O2 C12 C17 C22 -3.8(5) . . . . ?
O2 C12 C13 C11 1.2(6) . . . . ?
O2 C12 C13 C14 -178.6(4) . . . . ?
O3 Na1 O1 Na5 91.23(16) . . . . ?
O3 Na1 O1 C1 -121.9(3) . . . . ?
O3 Na1 O2 Na2 44.56(9) . . . . ?
O3 Na1 O2 C12 -91.7(3) . . . . ?
O3 Na1 O7 Na2 -35.76(9) . . . . ?
O3 Na1 O7 Na4 47.62(10) . . . . ?
O3 Na1 O7 Na5 -153.96(11) . . . . ?
O3 Na1 O7 C67 139.4(6) . . . . ?
O3 Na1 O8 Na6 22.7(2) . . . . ?
O3 Na1 O8 C78 -130.7(3) . . . . ?
O3 Na1 O101 C101 62.9(3) . . . . ?
O3 Na1 O101 C104 -102.3(4) . . . . ?
O3 Na2 O2 Na1 -44.91(9) . . . . ?
O3 Na2 O2 C12 91.6(3) . . . . ?
O3 Na2 O6 Na4 51.59(10) . . . . ?
O3 Na2 O6 C56 -173.0(3) . . . . ?
O3 Na2 O7 Na1 37.25(9) . . . . ?
O3 Na2 O7 Na4 -48.26(10) . . . . ?
O3 Na2 O7 Na5 106.25(13) . . . . ?
O3 Na2 O7 C67 -140.1(3) . . . . ?
O3 Na2 O102 C105 -111.0(3) . . . . ?
O3 Na2 O102 C108 61.5(4) . . . . ?
O3 Na3 O5 Na4 -29.98(11) . . . . ?
O3 Na3 O5 C45 -170.5(3) . . . . ?
O3 Na3 O103 C112 -72.3(3) . . . . ?
O3 Na3 O103 C109 87.6(4) . . . . ?
O3 Na4 O4 Na6 100.71(13) . . . . ?
O3 Na4 O4 C34 -61.8(3) . . . . ?
O3 Na4 O5 Na3 24.26(9) . . . . ?
O3 Na4 O5 C45 170.8(2) . . . . ?
O3 Na4 O6 Na2 -38.41(8) . . . . ?
O3 Na4 O6 C56 -174.1(3) . . . . ?
O3 Na4 O7 Na1 -37.08(7) . . . . ?
O3 Na4 O7 Na2 36.01(8) . . . . ?
O3 Na4 O7 Na5 -86.7(3) . . . . ?
O3 Na4 O7 C67 167.4(2) . . . . ?
O3 Na4 O104 C113 145.0(5) . . . . ?
O3 Na4 O104 C117 -43.5(8) . . . . ?
O3 C23 C24 C25 176.1(3) . . . . ?
O3 C23 C24 C33 -0.9(5) . . . . ?
O3 C23 C28 C22 5.7(6) . . . . ?
O3 C23 C28 C27 -174.9(3) . . . . ?
O4 Na4 O3 Na1 -80.64(10) . . . . ?
O4 Na4 O3 Na2 -166.65(11) . . . . ?
O4 Na4 O3 Na3 73.44(10) . . . . ?
O4 Na4 O3 C23 12.6(6) . . . . ?
O4 Na4 O5 Na3 -55.63(13) . . . . ?
O4 Na4 O5 C45 90.9(3) . . . . ?
O4 Na4 O6 Na2 -89.0(2) . . . . ?
O4 Na4 O6 C56 135.3(3) . . . . ?
O4 Na4 O7 Na1 33.76(15) . . . . ?
O4 Na4 O7 Na2 106.85(14) . . . . ?
O4 Na4 O7 Na5 -15.9(4) . . . . ?
O4 Na4 O7 C67 -121.7(2) . . . . ?
O4 Na4 O104 C113 33.8(4) . . . . ?
O4 Na4 O104 C117 -154.8(3) . . . . ?
O4 Na6 O8 Na1 -25.33(17) . . . . ?
O4 Na6 O8 C78 120.6(3) . . . . ?
O4 Na6 O106 C122 -146.6(4) . . . . ?
O4 Na6 O106 C125 44.5(3) . . . . ?
O4 Na6 O107 C126 -72.3(4) . . . . ?
O4 Na6 O107 C129 102.3(5) . . . . ?
O4 C34 C35 C36 -179.9(3) . . . . ?
O4 C34 C35 C44 1.6(5) . . . . ?
O4 C34 C39 C33 -5.7(5) . . . . ?
O4 C34 C39 C38 178.9(3) . . . . ?
O5 Na3 O3 Na1 81.2(3) . . . . ?
O5 Na3 O3 Na2 -38.95(15) . . . . ?
O5 Na3 O3 Na4 24.34(9) . . . . ?
O5 Na3 O3 C23 -176.1(2) . . . . ?
O5 Na3 O103 C112 34.1(3) . . . . ?
O5 Na3 O103 C109 -166.0(4) . . . . ?
O5 Na4 O3 Na1 -176.88(10) . . . . ?
O5 Na4 O3 Na2 97.11(10) . . . . ?
O5 Na4 O3 Na3 -22.79(9) . . . . ?
O5 Na4 O3 C23 -83.7(6) . . . . ?
O5 Na4 O4 Na6 178.94(13) . . . . ?
O5 Na4 O4 C34 16.4(3) . . . . ?
O5 Na4 O6 Na2 -124.20(12) . . . . ?
O5 Na4 O6 C56 100.2(3) . . . . ?
O5 Na4 O7 Na1 -102.65(14) . . . . ?
O5 Na4 O7 Na2 -29.56(16) . . . . ?
O5 Na4 O7 Na5 -152.3(3) . . . . ?
O5 Na4 O7 C67 101.9(2) . . . . ?
O5 Na4 O104 C113 128.2(4) . . . . ?
O5 Na4 O104 C117 -60.4(4) . . . . ?
O5 C45 C46 C47 -177.2(3) . . . . ?
O5 C45 C46 C55 2.7(5) . . . . ?
O5 C45 C50 C44 3.5(5) . . . . ?
O5 C45 C50 C49 178.2(3) . . . . ?
O6 Na2 O2 Na1 -167.5(11) . . . . ?
O6 Na2 O2 C12 -31.0(13) . . . . ?
O6 Na2 O3 Na1 -132.58(11) . . . . ?
O6 Na2 O3 Na3 20.63(15) . . . . ?
O6 Na2 O3 Na4 -47.08(10) . . . . ?
O6 Na2 O3 C23 133.3(3) . . . . ?
O6 Na2 O7 Na1 135.66(9) . . . . ?
O6 Na2 O7 Na4 50.15(9) . . . . ?
O6 Na2 O7 Na5 -155.35(12) . . . . ?
O6 Na2 O7 C67 -41.7(3) . . . . ?
O6 Na2 O102 C105 153.3(4) . . . . ?
O6 Na2 O102 C108 -34.1(4) . . . . ?
O6 Na4 O3 Na1 125.68(10) . . . . ?
O6 Na4 O3 Na2 39.67(8) . . . . ?
O6 Na4 O3 Na3 -80.24(9) . . . . ?
O6 Na4 O3 C23 -141.1(6) . . . . ?
O6 Na4 O4 Na6 150.30(17) . . . . ?
O6 Na4 O4 C34 -12.2(4) . . . . ?
O6 Na4 O5 Na3 105.29(13) . . . . ?
O6 Na4 O5 C45 -108.2(3) . . . . ?
O6 Na4 O7 Na1 -115.75(9) . . . . ?
O6 Na4 O7 Na2 -42.66(9) . . . . ?
O6 Na4 O7 Na5 -165.4(3) . . . . ?
O6 Na4 O7 C67 88.8(2) . . . . ?
O6 Na4 O104 C113 -175.8(3) . . . . ?
O6 Na4 O104 C117 -4.4(4) . . . . ?
O6 C56 C57 C58 179.5(4) . . . . ?
O6 C56 C57 C66 -3.4(6) . . . . ?
O6 C56 C61 C55 -0.9(6) . . . . ?
O6 C56 C61 C60 179.7(4) . . . . ?
O7 Na1 O1 Na5 23.89(10) . . . . ?
O7 Na1 O1 C1 170.7(3) . . . . ?
O7 Na1 O2 Na2 -38.45(8) . . . . ?
O7 Na1 O2 C12 -174.7(3) . . . . ?
O7 Na1 O3 Na2 34.17(9) . . . . ?
O7 Na1 O3 Na3 -92.9(2) . . . . ?
O7 Na1 O3 Na4 -37.32(8) . . . . ?
O7 Na1 O3 C23 166.4(2) . . . . ?
O7 Na1 O8 Na6 92.00(13) . . . . ?
O7 Na1 O8 C78 -61.5(3) . . . . ?
O7 Na1 O101 C101 -49.8(7) . . . . ?
O7 Na1 O101 C104 145.0(5) . . . . ?
O7 Na2 O2 Na1 51.39(10) . . . . ?
O7 Na2 O2 C12 -172.1(3) . . . . ?
O7 Na2 O3 Na1 -45.59(11) . . . . ?
O7 Na2 O3 Na3 107.62(13) . . . . ?
O7 Na2 O3 Na4 39.91(9) . . . . ?
O7 Na2 O3 C23 -139.7(3) . . . . ?
O7 Na2 O6 Na4 -44.93(9) . . . . ?
O7 Na2 O6 C56 90.5(3) . . . . ?
O7 Na2 O102 C105 74.6(4) . . . . ?
O7 Na2 O102 C108 -112.9(4) . . . . ?
O7 Na4 O3 Na1 47.89(9) . . . . ?
O7 Na4 O3 Na2 -38.12(9) . . . . ?
O7 Na4 O3 Na3 -158.03(10) . . . . ?
O7 Na4 O3 C23 141.1(6) . . . . ?
O7 Na4 O4 Na6 30.6(2) . . . . ?
O7 Na4 O4 C34 -131.9(3) . . . . ?
O7 Na4 O5 Na3 89.94(16) . . . . ?
O7 Na4 O5 C45 -123.5(3) . . . . ?
O7 Na4 O6 Na2 43.82(9) . . . . ?
O7 Na4 O6 C56 -91.8(3) . . . . ?
O7 Na4 O104 C113 -99.3(4) . . . . ?
O7 Na4 O104 C117 72.1(4) . . . . ?
O7 Na5 O1 Na1 -30.11(12) . . . . ?
O7 Na5 O1 C1 -171.5(3) . . . . ?
O7 Na5 O105 C118 -84.1(5) . . . . ?
O7 Na5 O105 C121 77.8(4) . . . . ?
O7 C67 C68 C69 178.0(4) . . . . ?
O7 C67 C68 C77 -1.5(6) . . . . ?
O7 C67 C72 C66 3.3(6) . . . . ?
O7 C67 C72 C71 -177.7(4) . . . . ?
O8 Na1 O1 Na5 -56.47(12) . . . . ?
O8 Na1 O1 C1 90.3(3) . . . . ?
O8 Na1 O2 Na2 -88.9(2) . . . . ?
O8 Na1 O2 C12 134.9(3) . . . . ?
O8 Na1 O3 Na2 104.58(15) . . . . ?
O8 Na1 O3 Na3 -22.5(3) . . . . ?
O8 Na1 O3 Na4 33.08(15) . . . . ?
O8 Na1 O3 C23 -123.2(2) . . . . ?
O8 Na1 O7 Na2 -167.19(11) . . . . ?
O8 Na1 O7 Na4 -83.82(10) . . . . ?
O8 Na1 O7 Na5 74.60(10) . . . . ?
O8 Na1 O7 C67 8.0(6) . . . . ?
O8 Na1 O101 C101 -160.3(3) . . . . ?
O8 Na1 O101 C104 34.5(4) . . . . ?
O8 Na6 O4 Na4 -41.71(17) . . . . ?
O8 Na6 O4 C34 115.1(4) . . . . ?
O8 Na6 O106 C122 -24.0(5) . . . . ?
O8 Na6 O106 C125 167.0(3) . . . . ?
O8 Na6 O107 C126 164.2(4) . . . . ?
O8 Na6 O107 C129 -21.2(5) . . . . ?
O8 C78 C79 C80 -176.6(4) . . . . ?
O8 C78 C79 C88 3.8(6) . . . . ?
O8 C78 C83 C77 -7.3(6) . . . . ?
O8 C78 C83 C82 176.3(4) . . . . ?
O101 Na1 O1 Na5 -159.65(13) . . . . ?
O101 Na1 O1 C1 -12.8(3) . . . . ?
O101 Na1 O2 Na2 150.23(12) . . . . ?
O101 Na1 O2 C12 14.0(3) . . . . ?
O101 Na1 O3 Na2 -133.26(12) . . . . ?
O101 Na1 O3 Na3 99.6(3) . . . . ?
O101 Na1 O3 Na4 155.25(11) . . . . ?
O101 Na1 O3 C23 -1.0(2) . . . . ?
O101 Na1 O7 Na2 79.9(5) . . . . ?
O101 Na1 O7 Na4 163.3(5) . . . . ?
O101 Na1 O7 Na5 -38.3(6) . . . . ?
O101 Na1 O7 C67 -104.9(8) . . . . ?
O101 Na1 O8 Na6 -100.68(15) . . . . ?
O101 Na1 O8 C78 105.9(3) . . . . ?
O101 C101 C102 C103 11.3(5) . . . . ?
C101 O101 C104 C103 39.8(5) . . . . ?
C101 C102 C103 C104 12.0(5) . . . . ?
C102 C103 C104 O101 -31.6(5) . . . . ?
C104 O101 C101 C102 -32.0(5) . . . . ?
O102 Na2 O2 Na1 -177.50(11) . . . . ?
O102 Na2 O2 C12 -41.0(3) . . . . ?
O102 Na2 O3 Na1 138.73(16) . . . . ?
O102 Na2 O3 Na3 -68.1(2) . . . . ?
O102 Na2 O3 Na4 -135.78(16) . . . . ?
O102 Na2 O3 C23 44.6(4) . . . . ?
O102 Na2 O6 Na4 -176.37(11) . . . . ?
O102 Na2 O6 C56 -40.9(3) . . . . ?
O102 Na2 O7 Na1 -146.93(15) . . . . ?
O102 Na2 O7 Na4 127.56(15) . . . . ?
O102 Na2 O7 Na5 -77.93(19) . . . . ?
O102 Na2 O7 C67 35.8(4) . . . . ?
O102 C105 C106 C107 19.0(6) . . . . ?
C105 O102 C108 C107 45.4(5) . . . . ?
C105 C106 C107 C108 7.0(6) . . . . ?
C106 C107 C108 O102 -30.5(5) . . . . ?
C108 O102 C105 C106 -39.6(5) . . . . ?
O103 Na3 O3 Na1 -160.8(2) . . . . ?
O103 Na3 O3 Na2 79.06(15) . . . . ?
O103 Na3 O3 Na4 142.35(10) . . . . ?
O103 Na3 O3 C23 -58.1(2) . . . . ?
O103 Na3 O5 Na4 -145.26(12) . . . . ?
O103 Na3 O5 C45 74.2(3) . . . . ?
O103 C112 C111 C110 24.5(5) . . . . ?
O104 Na4 O3 Na1 166.0(6) . . . . ?
O104 Na4 O3 Na2 80.0(6) . . . . ?
O104 Na4 O3 Na3 -40.0(6) . . . . ?
O104 Na4 O3 C23 -100.8(8) . . . . ?
O104 Na4 O4 Na6 -90.16(16) . . . . ?
O104 Na4 O4 C34 107.3(3) . . . . ?
O104 Na4 O5 Na3 -159.12(12) . . . . ?
O104 Na4 O5 C45 -12.6(3) . . . . ?
O104 Na4 O6 Na2 149.04(12) . . . . ?
O104 Na4 O6 C56 13.4(3) . . . . ?
O104 Na4 O7 Na1 153.48(11) . . . . ?
O104 Na4 O7 Na2 -133.43(12) . . . . ?
O104 Na4 O7 Na5 103.9(3) . . . . ?
O104 Na4 O7 C67 -2.0(2) . . . . ?
O104 C113 C115 C116 29.7(6) . . . . ?
O104 C113 C114 C116 -38.2(12) . . . . ?
C113 O104 C117 C116 -20.0(5) . . . . ?
C117 O104 C113 C115 -6.8(5) . . . . ?
C117 O104 C113 C114 37.2(9) . . . . ?
C117 C116 C115 C113 -39.5(5) . . . . ?
C117 C116 C114 C113 25.6(13) . . . . ?
C115 C113 C114 C116 62.5(10) . . . . ?
C115 C116 C117 O104 37.5(5) . . . . ?
C115 C116 C114 C113 -64.6(10) . . . . ?
O105 Na5 O1 Na1 -147.78(15) . . . . ?
O105 Na5 O1 C1 70.9(4) . . . . ?
O105 Na5 O7 Na1 147.57(13) . . . . ?
O105 Na5 O7 Na2 82.32(16) . . . . ?
O105 Na5 O7 Na4 -161.9(3) . . . . ?
O105 Na5 O7 C67 -54.7(3) . . . . ?
O105 C118 C119 C120 5.3(7) . . . . ?
C118 O105 C121 C120 -34.5(6) . . . . ?
C118 C119 C120 C121 -25.0(6) . . . . ?
C119 C120 C121 O105 36.1(6) . . . . ?
C121 O105 C118 C119 18.0(6) . . . . ?
O106 Na6 O4 Na4 99.89(15) . . . . ?
O106 Na6 O4 C34 -103.3(4) . . . . ?
O106 Na6 O8 Na1 -143.68(16) . . . . ?
O106 Na6 O8 C78 2.3(4) . . . . ?
O106 Na6 O107 C126 25.6(4) . . . . ?
O106 Na6 O107 C129 -159.8(5) . . . . ?
O106 C122 C123 C124 28.0(5) . . . . ?
C122 O106 C125 C124 32.9(5) . . . . ?
C122 C123 C124 C125 -8.3(5) . . . . ?
C123 C124 C125 O106 -14.1(6) . . . . ?
C125 O106 C122 C123 -38.0(5) . . . . ?
O107 Na6 O4 Na4 -164.62(15) . . . . ?
O107 Na6 O4 C34 -7.8(4) . . . . ?
O107 Na6 O8 Na1 106.60(16) . . . . ?
O107 Na6 O8 C78 -107.4(3) . . . . ?
O107 Na6 O106 C122 91.3(4) . . . . ?
O107 Na6 O106 C125 -77.6(3) . . . . ?
O107 C126 C127 C128 30.7(6) . . . . ?
C126 O107 C129 C128 -15.3(7) . . . . ?
C126 C127 C128 C129 -38.6(6) . . . . ?
C127 C128 C129 O107 33.7(7) . . . . ?
C129 O107 C126 C127 -10.1(6) . . . . ?
C1 C6 C5 C4 -1.6(6) . . . . ?
C1 C6 C11 C13 -89.1(5) . . . . ?
C1 C2 C88 C79 -51.3(5) . . . . ?
C6 C1 C2 C3 -2.3(6) . . . . ?
C6 C1 C2 C88 -177.0(4) . . . . ?
C6 C5 C4 C3 -1.2(6) . . . . ?
C6 C5 C4 C7 177.4(4) . . . . ?
C6 C11 C13 C12 80.7(5) . . . . ?
C6 C11 C13 C14 -99.5(5) . . . . ?
C5 C6 C11 C13 90.9(5) . . . . ?
C5 C4 C3 C2 2.4(6) . . . . ?
C5 C4 C7 C8 -173.0(5) . . . . ?
C5 C4 C7 C9 66.2(6) . . . . ?
C5 C4 C7 C10 -53.3(6) . . . . ?
C4 C3 C2 C1 -0.6(6) . . . . ?
C4 C3 C2 C88 174.1(4) . . . . ?
C3 C4 C7 C8 5.6(7) . . . . ?
C3 C4 C7 C9 -115.2(6) . . . . ?
C3 C4 C7 C10 125.3(5) . . . . ?
C3 C2 C88 C79 134.1(4) . . . . ?
C2 C1 C6 C5 3.3(6) . . . . ?
C2 C1 C6 C11 -176.6(4) . . . . ?
C7 C4 C3 C2 -176.3(4) . . . . ?
C11 C6 C5 C4 178.4(4) . . . . ?
C12 C17 C16 C15 0.2(6) . . . . ?
C12 C17 C22 C28 -80.0(5) . . . . ?
C17 C12 C13 C11 -179.9(4) . . . . ?
C17 C12 C13 C14 0.3(6) . . . . ?
C17 C16 C15 C14 -0.5(6) . . . . ?
C17 C16 C15 C18 -178.8(4) . . . . ?
C17 C22 C28 C23 105.8(4) . . . . ?
C17 C22 C28 C27 -73.7(4) . . . . ?
C16 C17 C22 C28 97.2(4) . . . . ?
C16 C15 C14 C13 0.8(6) . . . . ?
C16 C15 C18 C19 -9.5(6) . . . . ?
C16 C15 C18 C20 112.1(6) . . . . ?
C16 C15 C18 C21 -127.1(5) . . . . ?
C15 C14 C13 C11 179.5(4) . . . . ?
C15 C14 C13 C12 -0.7(6) . . . . ?
C14 C15 C18 C19 172.3(4) . . . . ?
C14 C15 C18 C20 -66.1(6) . . . . ?
C14 C15 C18 C21 54.7(6) . . . . ?
C13 C12 C17 C16 0.0(6) . . . . ?
C13 C12 C17 C22 177.3(3) . . . . ?
C18 C15 C14 C13 179.1(4) . . . . ?
C22 C17 C16 C15 -177.2(4) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C23 C24 C33 C39 77.4(4) . . . . ?
C24 C23 C28 C22 -176.0(3) . . . . ?
C24 C23 C28 C27 3.4(5) . . . . ?
C24 C25 C26 C27 2.9(6) . . . . ?
C24 C25 C26 C29 -177.5(4) . . . . ?
C24 C33 C39 C34 -121.5(4) . . . . ?
C24 C33 C39 C38 54.0(4) . . . . ?
C25 C24 C33 C39 -99.6(4) . . . . ?
C25 C26 C27 C28 -1.7(6) . . . . ?
C25 C26 C29 C30 -64.3(5) . . . . ?
C25 C26 C29 C31 175.7(4) . . . . ?
C25 C26 C29 C32 54.9(5) . . . . ?
C26 C27 C28 C22 178.0(4) . . . . ?
C26 C27 C28 C23 -1.5(6) . . . . ?
C27 C26 C29 C30 115.3(4) . . . . ?
C27 C26 C29 C31 -4.7(6) . . . . ?
C27 C26 C29 C32 -125.5(4) . . . . ?
C28 C23 C24 C25 -2.3(5) . . . . ?
C28 C23 C24 C33 -179.3(3) . . . . ?
C29 C26 C27 C28 178.7(4) . . . . ?
C33 C24 C25 C26 176.0(4) . . . . ?
C34 C35 C36 C37 0.2(6) . . . . ?
C34 C35 C44 C50 119.7(4) . . . . ?
C35 C34 C39 C33 170.3(3) . . . . ?
C35 C34 C39 C38 -5.1(5) . . . . ?
C35 C36 C37 C38 -3.4(6) . . . . ?
C35 C36 C37 C40 176.1(3) . . . . ?
C35 C44 C50 C45 -52.8(5) . . . . ?
C35 C44 C50 C49 132.5(4) . . . . ?
C36 C35 C44 C50 -58.7(5) . . . . ?
C36 C37 C38 C39 2.3(6) . . . . ?
C36 C37 C40 C41 -66.8(5) . . . . ?
C36 C37 C40 C42 53.6(5) . . . . ?
C36 C37 C40 C43 173.8(4) . . . . ?
C37 C38 C39 C33 -173.5(3) . . . . ?
C37 C38 C39 C34 2.0(6) . . . . ?
C38 C37 C40 C41 112.6(4) . . . . ?
C38 C37 C40 C42 -126.9(4) . . . . ?
C38 C37 C40 C43 -6.7(5) . . . . ?
C39 C34 C35 C36 4.1(5) . . . . ?
C39 C34 C35 C44 -174.4(3) . . . . ?
C40 C37 C38 C39 -177.2(3) . . . . ?
C44 C35 C36 C37 178.6(4) . . . . ?
C45 C46 C47 C48 -1.2(6) . . . . ?
C45 C46 C55 C61 -87.1(4) . . . . ?
C46 C45 C50 C44 -175.1(3) . . . . ?
C46 C45 C50 C49 -0.4(6) . . . . ?
C46 C47 C48 C49 0.0(6) . . . . ?
C46 C47 C48 C51 178.1(4) . . . . ?
C46 C55 C61 C56 81.5(5) . . . . ?
C46 C55 C61 C60 -99.1(4) . . . . ?
C47 C46 C55 C61 92.8(4) . . . . ?
C47 C48 C49 C50 1.0(6) . . . . ?
C47 C48 C51 C52 -112.0(5) . . . . ?
C47 C48 C51 C53 128.1(4) . . . . ?
C47 C48 C51 C54 8.4(6) . . . . ?
C48 C49 C50 C44 173.9(4) . . . . ?
C48 C49 C50 C45 -0.8(6) . . . . ?
C49 C48 C51 C52 66.1(5) . . . . ?
C49 C48 C51 C53 -53.9(5) . . . . ?
C49 C48 C51 C54 -173.6(4) . . . . ?
C50 C45 C46 C47 1.4(5) . . . . ?
C50 C45 C46 C55 -178.7(3) . . . . ?
C51 C48 C49 C50 -177.1(4) . . . . ?
C55 C46 C47 C48 178.9(4) . . . . ?
C56 C57 C58 C59 0.9(7) . . . . ?
C56 C57 C66 C72 -81.4(5) . . . . ?
C57 C56 C61 C55 178.5(4) . . . . ?
C57 C56 C61 C60 -1.0(6) . . . . ?
C57 C58 C59 C60 -0.9(7) . . . . ?
C57 C58 C59 C62 176.5(4) . . . . ?
C57 C66 C72 C67 108.0(4) . . . . ?
C57 C66 C72 C71 -71.0(4) . . . . ?
C58 C57 C66 C72 95.8(4) . . . . ?
C58 C59 C60 C61 0.0(7) . . . . ?
C58 C59 C62 C63 -68.7(5) . . . . ?
C58 C59 C62 C64 51.0(6) . . . . ?
C58 C59 C62 C65 171.6(4) . . . . ?
C59 C60 C61 C55 -178.5(4) . . . . ?
C59 C60 C61 C56 0.9(7) . . . . ?
C60 C59 C62 C63 108.5(5) . . . . ?
C60 C59 C62 C64 -131.8(5) . . . . ?
C60 C59 C62 C65 -11.1(6) . . . . ?
C61 C56 C57 C58 0.1(6) . . . . ?
C61 C56 C57 C66 177.3(4) . . . . ?
C62 C59 C60 C61 -177.3(4) . . . . ?
C66 C57 C58 C59 -176.4(4) . . . . ?
C67 C68 C69 C70 0.8(6) . . . . ?
C67 C68 C77 C83 76.7(5) . . . . ?
C68 C67 C72 C66 -176.8(3) . . . . ?
C68 C67 C72 C71 2.2(5) . . . . ?
C68 C69 C70 C71 0.2(6) . . . . ?
C68 C69 C70 C73 179.2(4) . . . . ?
C68 C77 C83 C78 -122.4(4) . . . . ?
C68 C77 C83 C82 54.0(5) . . . . ?
C69 C68 C77 C83 -102.8(5) . . . . ?
C69 C70 C71 C72 0.1(6) . . . . ?
C69 C70 C73 C74 -1.6(7) . . . . ?
C69 C70 C73 C75 122.2(5) . . . . ?
C69 C70 C73 C76 -119.8(6) . . . . ?
C70 C71 C72 C66 177.7(4) . . . . ?
C70 C71 C72 C67 -1.3(6) . . . . ?
C71 C70 C73 C74 177.3(5) . . . . ?
C71 C70 C73 C75 -58.9(6) . . . . ?
C71 C70 C73 C76 59.1(6) . . . . ?
C72 C67 C68 C69 -2.0(6) . . . . ?
C72 C67 C68 C77 178.5(3) . . . . ?
C73 C70 C71 C72 -178.9(4) . . . . ?
C77 C68 C69 C70 -179.7(4) . . . . ?
C78 C79 C80 C81 -1.1(6) . . . . ?
C78 C79 C88 C2 118.9(4) . . . . ?
C79 C78 C83 C77 170.5(4) . . . . ?
C79 C78 C83 C82 -5.8(6) . . . . ?
C79 C80 C81 C82 -3.2(7) . . . . ?
C79 C80 C81 C84 177.4(4) . . . . ?
C80 C79 C88 C2 -60.7(5) . . . . ?
C80 C81 C82 C83 2.9(6) . . . . ?
C80 C81 C84 C85 178.8(5) . . . . ?
C80 C81 C84 C86 -63.4(6) . . . . ?
C80 C81 C84 C87 56.8(6) . . . . ?
C81 C82 C83 C77 -174.8(4) . . . . ?
C81 C82 C83 C78 1.7(6) . . . . ?
C82 C81 C84 C85 -0.5(7) . . . . ?
C82 C81 C84 C86 117.3(5) . . . . ?
C82 C81 C84 C87 -122.5(5) . . . . ?
C83 C78 C79 C80 5.6(6) . . . . ?
C83 C78 C79 C88 -174.1(4) . . . . ?
C84 C81 C82 C83 -177.7(4) . . . . ?
C88 C79 C80 C81 178.5(4) . . . . ?
C112 O103 C109 C110 -23.8(5) . . . . ?
C112 C111 C110 C109 -38.0(5) . . . . ?
C111 C110 C109 O103 38.2(5) . . . . ?
C109 O103 C112 C111 -0.4(5) . . . . ?
C114 C113 C115 C116 -62.1(13) . . . . ?
C114 C116 C117 O104 -4.1(9) . . . . ?
C114 C116 C115 C113 58.9(10) . . . . ?
O202 C208 C207 C206 -24.4(10) . . . . ?
C205 O202 C208 C207 37.4(9) . . . . ?
C205 C206 C207 C208 4.1(10) . . . . ?
C208 O202 C205 C206 -33.1(9) . . . . ?
C207 C206 C205 O202 17.7(9) . . . . ?
O206 C224 C223 C222 2.0(10) . . . . ?
C224 O206 C221 C222 34.4(10) . . . . ?
C221 O206 C224 C223 -22.8(10) . . . . ?
C221 C222 C223 C224 17.7(10) . . . . ?
C223 C222 C221 O206 -32.3(10) . . . . ?
O204 C216 C215 C214 31.9(14) . . . . ?
C216 O204 C213 C214 -14.2(15) . . . . ?
C216 C215 C214 C213 -38.7(13) . . . . ?
C215 C214 C213 O204 33.3(14) . . . . ?
C213 O204 C216 C215 -11.4(15) . . . . ?
C203 C202 C201 O201 31.8(8) . . . . ?
C202 C203 C204 O201 15.2(9) . . . . ?
C201 O201 C204 C203 6.1(9) . . . . ?
C204 O201 C201 C202 -24.1(8) . . . . ?
C204 C203 C202 C201 -28.9(9) . . . . ?
O205 C217 C218 C219 10.0(8) . . . . ?
C217 O205 C220 C219 40.8(7) . . . . ?
C217 C218 C219 C220 12.8(8) . . . . ?
C218 C219 C220 O205 -32.7(7) . . . . ?
C220 O205 C217 C218 -30.8(8) . . . . ?
O203 C212 C211 C210 -38.2(14) . . . . ?
C212 O203 C209 C210 -18.6(14) . . . . ?
C209 O203 C212 C211 35.6(13) . . . . ?
C209 C210 C211 C212 25.5(14) . . . . ?
C211 C210 C209 O203 -5.2(14) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on loop using paratone oil'
_olex2_submission_original_sample_id sodiumRM
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_titbc8
_database_code_depnum_ccdc_archive 'CCDC 1447633'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-12 downloaded from the CCDC.
;
_audit_creation_date             2015-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        C212H252O38Ti8
_chemical_formula_moiety         
'C186 H218 O30 Ti8, 4(C), 4(C3 H6 O), 2(C3 O), 2(C2 H3 O)'
_chemical_formula_sum            'C200 H254 O24 Ti8'
_chemical_formula_weight         3425.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.023(3)
_cell_length_b                   18.0435(14)
_cell_length_c                   30.746(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.407(4)
_cell_angle_gamma                90.00
_cell_volume                     23209(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.35
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7288
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.2117
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19092
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         0.97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         ?
_reflns_number_gt                7058
_reflns_number_total             19092
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.858
_refine_diff_density_min         -2.825
_refine_diff_density_rms         0.867
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         19092
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.5505
_refine_ls_R_factor_gt           0.4271
_refine_ls_restrained_S_all      3.159
_refine_ls_shift/su_max          35.183
_refine_ls_shift/su_mean         0.534
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7964
_refine_ls_wR_factor_ref         0.8408
_refine_special_details          
'A large Q peak resides close to a highly disorder t-Bu group making attachment of the H-atoms to the t-butyl group unstable upon refinement. Assignment of the Q-peak would not be chemically sensible and we were not able to deal with the electron density via SQUEEZE. The routine SQUEEZE was performened to deal with diffuse electron density which we were unable to successfully as one disordered acetone molecule. Subsequent refinement mproved as a result.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Shared sites
{C64, C64A}
{C63A, C63}
3. Restrained distances
 C3AA-C7AA
 1.54 with sigma of 0.02
 C8AA-C7AA
 1.54 with sigma of 0.02
 C9AA-C7AA
 1.54 with sigma of 0.02
 C7AA-C2AA
 1.54 with sigma of 0.02
 C7AA-C8
 1.54 with sigma of 0.02
 C7AA-C1AA
 1.54 with sigma of 0.02
 C21-C22
 1.54 with sigma of 0.02
 C21-C24
 1.54 with sigma of 0.02
 C35-C37
 1.54 with sigma of 0.02
 C35-C38
 1.54 with sigma of 0.02
 C35-C36
 1.54 with sigma of 0.02
 C46-C48
 1.54 with sigma of 0.02
 C46-C47
 1.54 with sigma of 0.02
 C46-C49
 1.54 with sigma of 0.02
 C61-C62
 1.54 with sigma of 0.02
 C61-C63
 1.54 with sigma of 0.02
 C60-C63
 1.54 with sigma of 0.02
 C61-C64
 1.54 with sigma of 0.02
 C60-C64
 1.54 with sigma of 0.02
 C73-C75
 1.54 with sigma of 0.02
 C73-C76
 1.54 with sigma of 0.02
 C73-C74
 1.54 with sigma of 0.02
 C84-C89
 1.54 with sigma of 0.02
 C84-C87
 1.54 with sigma of 0.02
 C84-C85
 1.54 with sigma of 0.02
 C100-C98
 1.54 with sigma of 0.02
 C101-C98
 1.54 with sigma of 0.02
 C21-C23
 1.54 with sigma of 0.02
 C89-C84 = C87-C84 = C85-C84
 1.45 with sigma of 0.02
 C89-C84 = C87-C84 = C85-C84 = C75-C73 = C76-C73 = C74-C73 = C98-C100 = C99-
 C98 = C98-C101 = C36-C35 = C38-C35 = C37-C35 = C23-C21 = C24-C21 = C22-C21 =
 C8AA-C7AA = C8-C7AA = C3AA-C7AA = C7AA-C1AA = C7AA-C9AA = C2AA-C7AA = C64-C61 =
  C62-C61 = C49-C46 = C48-C46 = C47-C46 = C65-C60 = C63-C61
 1.54 with sigma of 0.02
 C87A-C84 = C89A-C84 = C85A-C84
 1.54 with sigma of 0.02
 C24-C21 = C22-C21 = C23-C21
 1.54 with sigma of 0.02
 C209-O208
 1.23 with sigma of 0.02
 O212-C214
 1.23 with sigma of 0.02
 O200-C201
 1.23 with sigma of 0.02
 O204-C206
 1.23 with sigma of 0.02
 O7-H7
 0.87 with sigma of 0.01
 C85A-C89A
 2.54 with sigma of 0.04
 C89A-C87A
 2.54 with sigma of 0.04
 C87A-C85A
 2.54 with sigma of 0.04
 C89-C87
 2.54 with sigma of 0.04
 C87-C85
 2.54 with sigma of 0.04
 C85-C89
 2.54 with sigma of 0.04
 C202-C203
 2.54 with sigma of 0.04
 C202-O200
 2.54 with sigma of 0.04
 O200-C203
 2.54 with sigma of 0.04
 O204-C207
 2.54 with sigma of 0.04
 C207-C205
 2.54 with sigma of 0.04
 C205-O204
 2.54 with sigma of 0.04
 O208-C210
 2.54 with sigma of 0.04
 C211-O208
 2.54 with sigma of 0.04
 C210-C211
 2.54 with sigma of 0.04
 C23-C24
 2.54 with sigma of 0.04
 C85-C87
 2.54 with sigma of 0.04
 C89-C87
 2.54 with sigma of 0.04
 C85-C89
 2.54 with sigma of 0.04
 C89A-C87
 2.54 with sigma of 0.04
 C85-C87A
 2.54 with sigma of 0.04
 C85A-C89
 2.54 with sigma of 0.04
 C83-H7
 1.870047 with sigma of 0.02
 Ti4-H7
 2.160204 with sigma of 0.02
 C89A-C87 \\sim C87A-C85 \\sim C85A-C89
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C2AA) = Uanis(C3AA) = Uanis(C8) = Uanis(C8AA) = Uanis(C1AA) = Uanis(C9AA)
Uanis(C52) = Uanis(C53) = Uanis(C54) = Uanis(C55) = Uanis(C56) = Uanis(C57)
Uanis(C73) = Uanis(C74) = Uanis(C75) = Uanis(C76)
Uanis(C37) = Uanis(C38) = Uanis(C36) = Uanis(C35)
Uanis(C46) = Uanis(C48) = Uanis(C47) = Uanis(C49)
Uanis(C62) = Uanis(C61) = Uanis(C60) = Uanis(C65) = Uanis(C64) = Uanis(C64A) =
Uanis(C63) = Uanis(C63A)
Uanis(C203) = Uanis(C201) = Uanis(C202) = Uanis(O200)
Uanis(C213) = Uanis(C214) = Uanis(C215) = Uanis(O212)
Uanis(O204) = Uanis(C206) = Uanis(C205) = Uanis(C207)
Uanis(C211) = Uanis(C209) = Uanis(O208) = Uanis(C210)
Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C21)
Uanis(C85) = Uanis(C87A) = Uanis(C85A) = Uanis(C84) = Uanis(C87) = Uanis(C89A)
= Uanis(C89)
5. Others
 Fixed Sof: C3AA(0.25) H3AA(0.25) H3AB(0.25) H3AC(0.25) C8AA(0.25) H8AA(0.25)
 H8AB(0.25) H8AC(0.25) C9AA(0.25) H9AA(0.25) H9AB(0.25) H9AC(0.25) C2AA(0.75)
 H2AA(0.75) H2AB(0.75) H2AC(0.75) C8(0.75) H8A(0.75) H8B(0.75) H8C(0.75)
 C1AA(0.75) H1AA(0.75) H1AB(0.75) H1AC(0.75) C52(0.5) H52(0.5) C53(0.5)
 H53(0.5) C54(0.5) C55(0.5) C56(0.5) H56(0.5) C57(0.5) H57(0.5) C61(0.5)
 C60(0.5) C62(0.5) H62A(0.5) H62B(0.5) H62C(0.5) C63(0.5) C64(0.5) C89(0.5)
 C87(0.5) C85(0.5) C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5) C85A(0.5) C87A(0.5)
 C89A(0.5) C64A(0.5) H64D(0.5) H64E(0.5) H64F(0.5) H64A(0.5) H64B(0.5)
 H64C(0.5) C63A(0.5) H63D(0.5) H63E(0.5) H63F(0.5) H63A(0.5) H63B(0.5) H63C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C28(H28A,H28B), C39(H39A,H39B), C50(H50A,H50B), C66(H66A,
 H66B), C77(H77A,H77B), C91(H91A,H91B), C102(H10G,H10H), C103(H10I,H10J),
 C104(H10K,H10L)
6.b Me refined with riding coordinates:
 C64A(H64D,H64E,H64F), C64A(H64A,H64B,H64C), C63A(H63D,H63E,H63F), C63A(H63A,
 H63B,H63C)
6.c Aromatic/amide H refined with riding coordinates:
 C5AA(H5AA), C12(H12), C16(H16), C18(H18), C30(H30), C32(H32), C41(H41),
 C43(H43), C52(H52), C53(H53), C56(H56), C57(H57), C68(H68), C70(H70), C79(H79),
  C81(H81), C93(H93), C95(H95)
6.d Idealised Me refined as rotating group:
 C3AA(H3AA,H3AB,H3AC), C8AA(H8AA,H8AB,H8AC), C9AA(H9AA,H9AB,H9AC), C2AA(H2AA,
 H2AB,H2AC), C8(H8A,H8B,H8C), C1AA(H1AA,H1AB,H1AC), C22(H22A,H22B,H22C),
 C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C36(H36A,H36B,
 H36C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C62(H62A,
 H62B,H62C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C74(H74A,H74B,H74C),
 C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C105(H10M,H10N,H10O), C107(H10P,
 H10Q,H10R), C108(H10S,H10T,H10U), C23(H23A,H23B,H23C), C99(H99A,H99B,H99C),
 C65(H65A,H65B,H65C), C205(H20A,H20B,H20C), C210(H21A,H21B,H21C), C207(H20D,
 H20E,H20F), C203(H20G,H20H,H20I), C202(H20J,H20K,H20L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.59594(18) 0.3992(4) 0.7739(2) 0.0194(19) Uani 1 1 d . . .
O0AA O 0.5759(7) 0.3098(14) 0.7900(9) 0.024(7) Uani 1 1 d . . .
C0AA C 0.5911(11) 0.244(2) 0.7907(13) 0.019(10) Uani 1 1 d . . .
C3AA C 0.647(8) -0.032(14) 0.774(5) 0.10(2) Uani 0.25 1 d PD A 1
H3AA H 0.6603 -0.0702 0.7898 0.150 Uiso 0.25 1 calc PR A 1
H3AB H 0.6604 -0.0017 0.7567 0.150 Uiso 0.25 1 calc PR A 1
H3AC H 0.6301 -0.0557 0.7552 0.150 Uiso 0.25 1 calc PR A 1
C8AA C 0.607(6) -0.034(15) 0.830(10) 0.10(2) Uani 0.25 1 d PD A 1
H8AA H 0.6044 -0.0162 0.8599 0.150 Uiso 0.25 1 calc PR A 1
H8AB H 0.6163 -0.0844 0.8323 0.150 Uiso 0.25 1 calc PR A 1
H8AC H 0.5869 -0.0344 0.8126 0.150 Uiso 0.25 1 calc PR A 1
C9AA C 0.662(6) 0.017(15) 0.849(6) 0.10(2) Uani 0.25 1 d PD A 1
H9AA H 0.6751 -0.0273 0.8460 0.150 Uiso 0.25 1 calc PR A 1
H9AB H 0.6532 0.0154 0.8777 0.150 Uiso 0.25 1 calc PR A 1
H9AC H 0.6753 0.0613 0.8477 0.150 Uiso 0.25 1 calc PR A 1
Ti2 Ti 0.56913(18) 0.5676(4) 0.7588(2) 0.0126(18) Uani 1 1 d . . .
O2 O 0.6020(6) 0.4274(15) 0.8376(8) 0.018(7) Uani 1 1 d . A .
C4AA C 0.5883(11) 0.193(2) 0.7617(15) 0.018(11) Uani 1 1 d . . .
Ti3 Ti 0.50897(17) 0.6004(4) 0.7022(2) 0.0127(18) Uani 1 1 d . . .
O3 O 0.6118(6) 0.5178(14) 0.7640(9) 0.012(6) Uani 1 1 d . A .
C5AA C 0.5998(10) 0.124(3) 0.7653(17) 0.031(12) Uani 1 1 d . . .
H5AA H 0.5966 0.0913 0.7409 0.037 Uiso 1 1 calc R . .
Ti4 Ti 0.54277(17) 0.4473(4) 0.6974(2) 0.0131(18) Uani 1 1 d D . .
O4 O 0.5884(7) 0.6526(15) 0.7463(9) 0.023(7) Uani 1 1 d . A .
C6AA C 0.6168(13) 0.097(3) 0.8048(19) 0.043(16) Uani 1 1 d . A .
O5 O 0.5165(6) 0.7010(13) 0.6973(8) 0.015(6) Uani 1 1 d . . .
C7AA C 0.6316(9) 0.019(2) 0.8088(12) 0.018(10) Uani 1 1 d D . .
O6 O 0.4878(6) 0.5899(13) 0.6446(7) 0.016(6) Uani 1 1 d . . .
C2AA C 0.655(2) 0.019(5) 0.772(3) 0.10(2) Uani 0.75 1 d PD A 2
H2AA H 0.6495 -0.0225 0.7521 0.150 Uiso 0.75 1 calc PR A 2
H2AB H 0.6768 0.0149 0.7847 0.150 Uiso 0.75 1 calc PR A 2
H2AC H 0.6521 0.0658 0.7553 0.150 Uiso 0.75 1 calc PR A 2
O7 O 0.5457(8) 0.4490(13) 0.6391(8) 0.019(7) Uani 1 1 d D . .
H7 H 0.538(5) 0.405(5) 0.6314(17) 0.028 Uiso 1 1 d D . .
O8 O 0.5795(7) 0.3775(14) 0.7078(9) 0.019(7) Uani 1 1 d . . .
C8 C 0.6083(17) -0.045(3) 0.797(3) 0.10(2) Uani 0.75 1 d PD A 2
H8A H 0.5887 -0.0383 0.8113 0.150 Uiso 0.75 1 calc PR A 2
H8B H 0.6184 -0.0923 0.8063 0.150 Uiso 0.75 1 calc PR A 2
H8C H 0.6029 -0.0464 0.7650 0.150 Uiso 0.75 1 calc PR A 2
O9 O 0.6341(6) 0.3740(14) 0.7647(8) 0.014(7) Uani 1 1 d . . .
O10 O 0.5550(6) 0.4550(13) 0.7608(8) 0.020(6) Uani 1 1 d . . .
C1AA C 0.639(3) 0.011(5) 0.8587(14) 0.10(2) Uani 0.75 1 d PD A 2
H1AA H 0.6334 -0.0388 0.8677 0.150 Uiso 0.75 1 calc PR A 2
H1AB H 0.6272 0.0479 0.8737 0.150 Uiso 0.75 1 calc PR A 2
H1AC H 0.6623 0.0187 0.8663 0.150 Uiso 0.75 1 calc PR A 2
O11 O 0.5743(6) 0.5577(14) 0.8284(9) 0.017(7) Uani 1 1 d . . .
O12 O 0.4697(6) 0.6055(13) 0.7317(9) 0.020(6) Uani 1 1 d . . .
C12 C 0.6166(11) 0.148(2) 0.8426(15) 0.028(12) Uani 1 1 d . . .
H12 H 0.6250 0.1333 0.8711 0.034 Uiso 1 1 calc R A .
O13 O 0.5523(6) 0.5541(14) 0.6993(8) 0.018(6) Uani 1 1 d . . .
C13 C 0.6036(11) 0.218(2) 0.8344(15) 0.025(12) Uani 1 1 d . A .
O14 O 0.5005(6) 0.4850(14) 0.7041(8) 0.013(6) Uani 1 1 d . . .
C14 C 0.6029(12) 0.278(3) 0.8736(15) 0.041(13) Uani 1 1 d . . .
H14A H 0.6034 0.2510 0.9017 0.049 Uiso 1 1 calc R A .
H14B H 0.5827 0.3061 0.8696 0.049 Uiso 1 1 calc R . .
O15 O 0.5167(7) 0.3454(15) 0.6991(11) 0.032(8) Uani 1 1 d . . .
C15 C 0.6294(11) 0.329(2) 0.8753(13) 0.024(11) Uani 1 1 d . A .
C16 C 0.6621(12) 0.301(3) 0.8958(17) 0.054(15) Uani 1 1 d . . .
H16 H 0.6644 0.2503 0.9043 0.065 Uiso 1 1 calc R A .
C17 C 0.6878(10) 0.348(2) 0.9019(12) 0.019(10) Uani 1 1 d . A .
C18 C 0.6846(11) 0.420(3) 0.8860(17) 0.028(13) Uani 1 1 d . . .
H18 H 0.7017 0.4543 0.8900 0.033 Uiso 1 1 calc R A .
C19 C 0.6523(12) 0.440(3) 0.8614(14) 0.024(12) Uani 1 1 d . A .
C20 C 0.6294(12) 0.404(2) 0.8594(12) 0.017(11) Uani 1 1 d . . .
C21 C 0.7184(14) 0.330(3) 0.918(3) 0.12(2) Uani 1 1 d D . .
C22 C 0.7208(18) 0.249(4) 0.936(4) 0.12(2) Uani 1 1 d D A .
H22A H 0.7153 0.2487 0.9664 0.187 Uiso 1 1 calc R . .
H22B H 0.7427 0.2310 0.9352 0.187 Uiso 1 1 calc R . .
H22C H 0.7060 0.2172 0.9182 0.187 Uiso 1 1 calc R . .
C24 C 0.7462(16) 0.345(4) 0.889(3) 0.12(2) Uani 1 1 d D A .
H24A H 0.7374 0.3575 0.8596 0.187 Uiso 1 1 calc R . .
H24B H 0.7595 0.3004 0.8885 0.187 Uiso 1 1 calc R . .
H24C H 0.7592 0.3861 0.9017 0.187 Uiso 1 1 calc R . .
C28 C 0.6524(11) 0.526(2) 0.8463(12) 0.030(11) Uani 1 1 d . . .
H28A H 0.6670 0.5537 0.8677 0.036 Uiso 1 1 calc R A .
H28B H 0.6307 0.5464 0.8482 0.036 Uiso 1 1 calc R . .
C29 C 0.6615(12) 0.542(3) 0.8034(18) 0.058(16) Uani 1 1 d . A .
C30 C 0.6939(10) 0.5526(15) 0.7986(17) 0.033(13) Uani 1 1 d . . .
H30 H 0.7076 0.5409 0.8241 0.040 Uiso 1 1 calc R A .
C31 C 0.7101(15) 0.577(4) 0.764(2) 0.07(2) Uani 1 1 d . A .
C32 C 0.6863(12) 0.582(3) 0.7282(18) 0.055(19) Uani 1 1 d . . .
H32 H 0.6942 0.5969 0.7016 0.066 Uiso 1 1 calc R A .
C33 C 0.6511(10) 0.569(3) 0.7249(14) 0.033(13) Uani 1 1 d . A .
C34 C 0.6423(10) 0.543(3) 0.7635(15) 0.033(11) Uani 1 1 d . . .
C35 C 0.7418(17) 0.591(4) 0.761(2) 0.121(19) Uani 1 1 d D . .
C37 C 0.7596(16) 0.520(5) 0.779(3) 0.121(19) Uani 1 1 d D A .
H37A H 0.7457 0.4917 0.7966 0.181 Uiso 1 1 calc R . .
H37B H 0.7790 0.5345 0.7972 0.181 Uiso 1 1 calc R . .
H37C H 0.7655 0.4891 0.7547 0.181 Uiso 1 1 calc R . .
C38 C 0.7549(18) 0.660(5) 0.786(3) 0.121(19) Uani 1 1 d D A .
H38A H 0.7382 0.6809 0.8020 0.181 Uiso 1 1 calc R . .
H38B H 0.7616 0.6965 0.7649 0.181 Uiso 1 1 calc R . .
H38C H 0.7733 0.6455 0.8059 0.181 Uiso 1 1 calc R . .
C36 C 0.7504(17) 0.623(6) 0.716(2) 0.121(19) Uani 1 1 d D A .
H36A H 0.7568 0.6748 0.7195 0.181 Uiso 1 1 calc R . .
H36B H 0.7317 0.6195 0.6942 0.181 Uiso 1 1 calc R . .
H36C H 0.7680 0.5942 0.7055 0.181 Uiso 1 1 calc R . .
C39 C 0.6306(9) 0.5956(17) 0.6886(12) 0.004(9) Uani 1 1 d . . .
H39A H 0.6414 0.5886 0.6616 0.005 Uiso 1 1 calc R A .
H39B H 0.6108 0.5657 0.6858 0.005 Uiso 1 1 calc R . .
C40 C 0.6216(10) 0.679(2) 0.6926(14) 0.016(10) Uani 1 1 d . A .
C41 C 0.6376(13) 0.731(3) 0.6638(15) 0.050(14) Uani 1 1 d . . .
H41 H 0.6528 0.7162 0.6445 0.060 Uiso 1 1 calc R A .
C42 C 0.6275(14) 0.805(3) 0.668(2) 0.061(15) Uani 1 1 d . A .
C43 C 0.6048(12) 0.825(3) 0.6925(16) 0.028(13) Uani 1 1 d . . .
H43 H 0.5998 0.8766 0.6926 0.034 Uiso 1 1 calc R A .
C44 C 0.5874(10) 0.7805(19) 0.7177(13) 0.016(10) Uani 1 1 d . A .
C45 C 0.6017(11) 0.702(2) 0.7190(13) 0.029(11) Uani 1 1 d . . .
C46 C 0.6470(12) 0.868(3) 0.6431(17) 0.071(10) Uani 1 1 d D . .
C48 C 0.6804(13) 0.880(3) 0.667(2) 0.071(10) Uani 1 1 d D A .
H48A H 0.6851 0.9329 0.6692 0.106 Uiso 1 1 calc R . .
H48B H 0.6965 0.8548 0.6516 0.106 Uiso 1 1 calc R . .
H48C H 0.6808 0.8591 0.6970 0.106 Uiso 1 1 calc R . .
C47 C 0.6511(16) 0.836(3) 0.5975(17) 0.071(10) Uani 1 1 d D A .
H47A H 0.6325 0.8496 0.5773 0.106 Uiso 1 1 calc R . .
H47B H 0.6527 0.7818 0.5993 0.106 Uiso 1 1 calc R . .
H47C H 0.6705 0.8562 0.5868 0.106 Uiso 1 1 calc R . .
C49 C 0.6278(14) 0.940(3) 0.634(2) 0.071(10) Uani 1 1 d D A .
H49A H 0.6216 0.9442 0.6028 0.106 Uiso 1 1 calc R . .
H49B H 0.6411 0.9823 0.6441 0.106 Uiso 1 1 calc R . .
H49C H 0.6086 0.9384 0.6500 0.106 Uiso 1 1 calc R . .
C50 C 0.5590(10) 0.8011(19) 0.7433(13) 0.015(10) Uani 1 1 d . . .
H50A H 0.5512 0.7563 0.7576 0.018 Uiso 1 1 calc R A .
H50B H 0.5659 0.8375 0.7664 0.018 Uiso 1 1 calc R . .
C51 C 0.5334(9) 0.833(2) 0.7135(14) 0.023(10) Uani 1 1 d . A .
C52 C 0.531(2) 0.901(5) 0.688(3) 0.015(11) Uani 0.50 1 d P A 1
H52 H 0.5493 0.9328 0.6894 0.018 Uiso 0.50 1 calc PR A 1
C53 C 0.525(2) 0.902(5) 0.709(3) 0.015(11) Uani 0.50 1 d P A -2
H53 H 0.5390 0.9386 0.7216 0.018 Uiso 0.50 1 calc PR A -2
C54 C 0.507(2) 0.920(5) 0.667(3) 0.015(11) Uani 0.50 1 d P A 1
C55 C 0.501(2) 0.921(5) 0.689(3) 0.015(11) Uani 0.50 1 d P A -2
C56 C 0.481(2) 0.858(5) 0.644(3) 0.015(11) Uani 0.50 1 d P A 1
H56 H 0.4658 0.8666 0.6197 0.018 Uiso 0.50 1 calc PR A 1
C57 C 0.479(2) 0.870(5) 0.668(3) 0.015(11) Uani 0.50 1 d P A -2
H57 H 0.4606 0.8896 0.6522 0.018 Uiso 0.50 1 calc PR A -2
C58 C 0.4831(10) 0.794(2) 0.6668(15) 0.019(11) Uani 1 1 d . . .
C59 C 0.5119(9) 0.766(2) 0.6897(13) 0.022(10) Uani 1 1 d . A .
C61 C 0.5014(12) 1.001(4) 0.637(3) 0.057(10) Uani 0.50 1 d PD A 1
C60 C 0.5011(12) 1.013(5) 0.677(2) 0.057(10) Uani 0.50 1 d PD A -2
C62 C 0.496(3) 1.005(6) 0.587(3) 0.057(10) Uani 0.50 1 d PD . .
H62A H 0.5112 1.0418 0.5765 0.086 Uiso 0.50 1 calc PR A 1
H62B H 0.4743 1.0203 0.5780 0.086 Uiso 0.50 1 calc PR A 1
H62C H 0.5005 0.9567 0.5744 0.086 Uiso 0.50 1 calc PR A 1
C63 C 0.5295(13) 1.049(3) 0.657(2) 0.057(10) Uani 0.50 1 d PD B 6
C64 C 0.4688(12) 1.028(3) 0.650(2) 0.057(10) Uani 0.50 1 d PD C 3
C66 C 0.4611(11) 0.740(2) 0.6458(14) 0.030(11) Uani 1 1 d . A .
H66A H 0.4401 0.7648 0.6396 0.036 Uiso 1 1 calc R . .
H66B H 0.4583 0.6997 0.6667 0.036 Uiso 1 1 calc R . .
C67 C 0.4707(11) 0.706(2) 0.6030(15) 0.027(11) Uani 1 1 d . . .
C68 C 0.4656(12) 0.743(3) 0.5663(17) 0.044(14) Uani 1 1 d . A .
H68 H 0.4570 0.7912 0.5651 0.053 Uiso 1 1 calc R . .
C69 C 0.4744(12) 0.702(3) 0.5257(13) 0.029(14) Uani 1 1 d . . .
C70 C 0.4882(12) 0.634(3) 0.5277(13) 0.024(12) Uani 1 1 d . A .
H70 H 0.4946 0.6127 0.5016 0.029 Uiso 1 1 calc R . .
C71 C 0.4939(10) 0.590(3) 0.5702(15) 0.027(12) Uani 1 1 d . . .
C72 C 0.4847(10) 0.6308(19) 0.6081(12) 0.007(9) Uani 1 1 d . A .
C73 C 0.4714(12) 0.749(3) 0.4830(18) 0.077(11) Uani 1 1 d D A .
C75 C 0.5037(13) 0.753(4) 0.463(2) 0.077(11) Uani 1 1 d D . .
H75A H 0.5016 0.7866 0.4379 0.115 Uiso 1 1 calc R A .
H75B H 0.5100 0.7040 0.4541 0.115 Uiso 1 1 calc R . .
H75C H 0.5200 0.7728 0.4852 0.115 Uiso 1 1 calc R . .
C76 C 0.4572(17) 0.827(3) 0.483(2) 0.077(11) Uani 1 1 d D . .
H76A H 0.4399 0.8279 0.5026 0.115 Uiso 1 1 calc R A .
H76B H 0.4488 0.8407 0.4537 0.115 Uiso 1 1 calc R . .
H76C H 0.4739 0.8622 0.4942 0.115 Uiso 1 1 calc R . .
C74 C 0.4466(15) 0.708(4) 0.4512(19) 0.077(11) Uani 1 1 d D . .
H74A H 0.4374 0.6669 0.4663 0.115 Uiso 1 1 calc R A .
H74B H 0.4571 0.6897 0.4262 0.115 Uiso 1 1 calc R . .
H74C H 0.4297 0.7432 0.4409 0.115 Uiso 1 1 calc R . .
C77 C 0.5057(10) 0.515(2) 0.5721(13) 0.009(11) Uani 1 1 d . A .
H77A H 0.4950 0.4873 0.5471 0.010 Uiso 1 1 calc R . .
H77B H 0.4997 0.4919 0.5992 0.010 Uiso 1 1 calc R . .
C78 C 0.5418(10) 0.508(3) 0.5709(16) 0.032(12) Uani 1 1 d . . .
C79 C 0.5549(12) 0.535(3) 0.5374(18) 0.045(17) Uani 1 1 d . A .
H79 H 0.5413 0.5594 0.5156 0.054 Uiso 1 1 calc R . .
C80 C 0.5898(12) 0.530(3) 0.530(2) 0.060(19) Uani 1 1 d . . .
C81 C 0.6077(15) 0.497(4) 0.5649(19) 0.06(2) Uani 1 1 d . A .
H81 H 0.6298 0.4888 0.5627 0.073 Uiso 1 1 calc R . .
C82 C 0.5941(11) 0.473(2) 0.6046(15) 0.033(12) Uani 1 1 d . . .
C83 C 0.5604(11) 0.4800(17) 0.6045(13) 0.019(11) Uani 1 1 d D A .
C84 C 0.6033(11) 0.548(3) 0.4880(13) 0.095(15) Uani 1 1 d D A .
C89 C 0.6155(19) 0.473(3) 0.476(3) 0.095(15) Uani 0.50 1 d PD A 1
C87 C 0.6295(16) 0.603(3) 0.505(3) 0.095(15) Uani 0.50 1 d PD A 1
C85 C 0.5781(17) 0.581(4) 0.455(3) 0.095(15) Uani 0.50 1 d PD A 1
C91 C 0.6166(11) 0.447(2) 0.6425(15) 0.031(12) Uani 1 1 d . A .
H91A H 0.6113 0.4714 0.6698 0.037 Uiso 1 1 calc R . .
H91B H 0.6389 0.4602 0.6377 0.037 Uiso 1 1 calc R . .
C93 C 0.6282(10) 0.312(3) 0.6213(14) 0.026(11) Uani 1 1 d . A .
H93 H 0.6387 0.3321 0.5980 0.032 Uiso 1 1 calc R . .
C94 C 0.6288(11) 0.233(3) 0.6283(15) 0.022(12) Uani 1 1 d . . .
C95 C 0.6081(11) 0.201(3) 0.6569(14) 0.035(12) Uani 1 1 d . . .
H95 H 0.6052 0.1493 0.6588 0.042 Uiso 1 1 calc R . .
C96 C 0.5906(10) 0.2556(19) 0.6844(13) 0.010(10) Uani 1 1 d . . .
C100 C 0.6245(10) 0.129(3) 0.5777(15) 0.040(15) Uani 1 1 d D . .
H10A H 0.6178 0.0928 0.5991 0.060 Uiso 1 1 calc R . .
H10B H 0.6349 0.1022 0.5551 0.060 Uiso 1 1 calc R . .
H10C H 0.6058 0.1552 0.5643 0.060 Uiso 1 1 calc R . .
C101 C 0.6716(11) 0.139(3) 0.6316(14) 0.027(13) Uani 1 1 d D . .
H10D H 0.6876 0.1718 0.6466 0.041 Uiso 1 1 calc R . .
H10E H 0.6823 0.1021 0.6146 0.041 Uiso 1 1 calc R . .
H10F H 0.6599 0.1133 0.6532 0.041 Uiso 1 1 calc R . .
C102 C 0.5707(12) 0.217(3) 0.7143(15) 0.031(12) Uani 1 1 d . . .
H10G H 0.5525 0.2494 0.7193 0.037 Uiso 1 1 calc R . .
H10H H 0.5619 0.1718 0.6993 0.037 Uiso 1 1 calc R . .
C103 C 0.6662(13) 0.367(4) 0.7439(18) 0.064(19) Uani 1 1 d . . .
H10I H 0.6753 0.4169 0.7402 0.077 Uiso 1 1 calc R . .
H10J H 0.6623 0.3440 0.7146 0.077 Uiso 1 1 calc R . .
C104 C 0.6858(15) 0.328(3) 0.767(3) 0.06(2) Uani 1 1 d . . .
H10K H 0.6904 0.3559 0.7951 0.068 Uiso 1 1 calc R . .
H10L H 0.7058 0.3283 0.7529 0.068 Uiso 1 1 calc R . .
C105 C 0.680(2) 0.242(6) 0.782(4) 0.19(4) Uani 1 1 d . . .
H10M H 0.6653 0.2405 0.8042 0.290 Uiso 1 1 calc R . .
H10N H 0.7007 0.2204 0.7933 0.290 Uiso 1 1 calc R . .
H10O H 0.6715 0.2137 0.7562 0.290 Uiso 1 1 calc R . .
C106 C 0.4930(12) 0.319(3) 0.669(2) 0.064(17) Uani 1 1 d . . .
C107 C 0.4855(13) 0.238(3) 0.679(2) 0.08(2) Uani 1 1 d . . .
H10P H 0.5054 0.2095 0.6826 0.120 Uiso 1 1 calc R . .
H10Q H 0.4713 0.2172 0.6550 0.120 Uiso 1 1 calc R . .
H10R H 0.4749 0.2358 0.7061 0.120 Uiso 1 1 calc R . .
C92 C 0.6131(11) 0.3567(19) 0.6468(13) 0.024(11) Uani 1 1 d . . .
C97 C 0.5946(10) 0.328(2) 0.6782(13) 0.022(10) Uani 1 1 d . A .
C98 C 0.6483(9) 0.184(2) 0.6010(12) 0.047(15) Uani 1 1 d D . .
C108 C 0.4775(16) 0.363(3) 0.635(2) 0.06(2) Uani 1 1 d . . .
H10S H 0.4568 0.3801 0.6434 0.091 Uiso 1 1 calc R . .
H10T H 0.4742 0.3340 0.6080 0.091 Uiso 1 1 calc R . .
H10U H 0.4908 0.4066 0.6297 0.091 Uiso 1 1 calc R . .
C23 C 0.7272(17) 0.359(5) 0.965(3) 0.12(2) Uani 1 1 d D A .
H23A H 0.7147 0.3320 0.9854 0.187 Uiso 1 1 calc R . .
H23B H 0.7224 0.4118 0.9662 0.187 Uiso 1 1 calc R . .
H23C H 0.7500 0.3507 0.9733 0.187 Uiso 1 1 calc R . .
C99 C 0.6690(13) 0.234(4) 0.574(3) 0.09(3) Uani 1 1 d D . .
H99A H 0.6866 0.2045 0.5641 0.139 Uiso 1 1 calc R . .
H99B H 0.6778 0.2752 0.5920 0.139 Uiso 1 1 calc R . .
H99C H 0.6559 0.2534 0.5484 0.139 Uiso 1 1 calc R . .
C65 C 0.491(3) 1.047(6) 0.720(3) 0.057(10) Uani 0.50 1 d PD A -2
H65A H 0.5029 1.0218 0.7453 0.086 Uiso 0.50 1 calc PR A -2
H65B H 0.4683 1.0415 0.7217 0.086 Uiso 0.50 1 calc PR A -2
H65C H 0.4969 1.1001 0.7215 0.086 Uiso 0.50 1 calc PR A -2
C85A C 0.5800(19) 0.583(4) 0.452(2) 0.095(15) Uani 0.50 1 d PD A 2
C87A C 0.6301(16) 0.604(4) 0.503(3) 0.095(15) Uani 0.50 1 d PD A 2
C89A C 0.6173(18) 0.475(3) 0.472(3) 0.095(15) Uani 0.50 1 d PD A 2
C64A C 0.4688(12) 1.028(3) 0.650(2) 0.057(10) Uani 0.50 1 d P . .
H64D H 0.4515 1.0009 0.6339 0.086 Uiso 0.50 1 calc PR A 1
H64E H 0.4665 1.0813 0.6439 0.086 Uiso 0.50 1 calc PR A 1
H64F H 0.4677 1.0202 0.6818 0.086 Uiso 0.50 1 calc PR A 1
H64A H 0.4693 1.0079 0.6210 0.086 Uiso 0.50 1 calc PR A -2
H64B H 0.4650 1.0818 0.6486 0.086 Uiso 0.50 1 calc PR A -2
H64C H 0.4516 1.0046 0.6648 0.086 Uiso 0.50 1 calc PR A -2
C63A C 0.5295(13) 1.049(3) 0.657(2) 0.057(10) Uani 0.50 1 d P . .
H63D H 0.5283 1.0546 0.6885 0.086 Uiso 0.50 1 calc PR A 1
H63E H 0.5284 1.0978 0.6431 0.086 Uiso 0.50 1 calc PR A 1
H63F H 0.5498 1.0251 0.6519 0.086 Uiso 0.50 1 calc PR A 1
H63A H 0.5495 1.0349 0.6741 0.086 Uiso 0.50 1 calc PR A -2
H63B H 0.5272 1.1030 0.6572 0.086 Uiso 0.50 1 calc PR A -2
H63C H 0.5299 1.0316 0.6269 0.086 Uiso 0.50 1 calc PR A -2
C205 C 0.5684(18) 0.706(5) 0.602(2) 0.22(4) Uani 1 1 d D . .
H20A H 0.5890 0.6812 0.6007 0.335 Uiso 1 1 calc R . .
H20B H 0.5510 0.6716 0.5928 0.335 Uiso 1 1 calc R . .
H20C H 0.5663 0.7209 0.6327 0.335 Uiso 1 1 calc R . .
C213 C 0.688(3) -0.224(7) 0.785(3) 0.17(2) Uani 1 1 d . . .
C215 C 0.633(3) -0.272(7) 0.832(3) 0.17(2) Uani 1 1 d . . .
C214 C 0.665(2) -0.240(6) 0.832(3) 0.17(2) Uani 1 1 d D . .
O200 O 0.770(2) 0.077(4) 0.583(3) 0.20(3) Uani 1 1 d D . .
O204 O 0.5807(13) 0.778(5) 0.5363(14) 0.22(4) Uani 1 1 d D . .
C206 C 0.566(2) 0.782(8) 0.5698(19) 0.22(4) Uani 1 1 d D . .
C210 C 0.619(3) -0.244(5) 0.940(4) 0.18(3) Uani 1 1 d D . .
H21A H 0.6046 -0.2695 0.9181 0.271 Uiso 1 1 calc R . .
H21B H 0.6220 -0.2736 0.9667 0.271 Uiso 1 1 calc R . .
H21C H 0.6402 -0.2382 0.9282 0.271 Uiso 1 1 calc R . .
C207 C 0.5457(18) 0.836(5) 0.588(2) 0.22(4) Uani 1 1 d D . .
H20D H 0.5471 0.8831 0.5726 0.335 Uiso 1 1 calc R . .
H20E H 0.5527 0.8431 0.6191 0.335 Uiso 1 1 calc R . .
H20F H 0.5236 0.8183 0.5849 0.335 Uiso 1 1 calc R . .
O208 O 0.600(2) -0.115(5) 0.919(3) 0.18(3) Uani 1 1 d D . .
O212 O 0.6850(17) -0.213(4) 0.8587(17) 0.17(2) Uani 1 1 d D . .
C201 C 0.778(4) 0.118(7) 0.551(4) 0.20(3) Uani 1 1 d D . .
C209 C 0.606(4) -0.166(8) 0.950(4) 0.18(3) Uani 1 1 d D . .
C211 C 0.658(2) -0.136(7) 0.953(4) 0.18(3) Uani 1 1 d D . .
H21D H 0.6668 -0.1548 0.9263 0.271 Uiso 1 1 calc R . .
H21E H 0.6695 -0.1590 0.9785 0.271 Uiso 1 1 calc R . .
H21F H 0.6604 -0.0823 0.9543 0.271 Uiso 1 1 calc R . .
C203 C 0.754(3) 0.204(5) 0.551(4) 0.20(3) Uani 1 1 d D . .
H20G H 0.7575 0.2331 0.5251 0.295 Uiso 1 1 calc R . .
H20H H 0.7611 0.2324 0.5774 0.295 Uiso 1 1 calc R . .
H20I H 0.7315 0.1916 0.5511 0.295 Uiso 1 1 calc R . .
C202 C 0.806(3) 0.142(6) 0.532(5) 0.20(3) Uani 1 1 d D . .
H20J H 0.7993 0.1735 0.5062 0.295 Uiso 1 1 calc R . .
H20K H 0.8175 0.0990 0.5222 0.295 Uiso 1 1 calc R . .
H20L H 0.8193 0.1705 0.5531 0.295 Uiso 1 1 calc R . .


_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
Ti1 O0AA 1.91(3) . ?
Ti1 Ti2 3.257(10) . ?
Ti1 O2 2.02(3) . ?
Ti1 O3 2.27(3) . ?
Ti1 Ti4 3.207(11) . ?
Ti1 O8 2.12(3) . ?
Ti1 O9 1.72(3) . ?
Ti1 O10 2.00(3) . ?
O0AA C0AA 1.34(5) . ?
C0AA C4AA 1.29(6) . ?
C0AA C13 1.47(6) . ?
C3AA H3AA 1.0753 . ?
C3AA H3AB 1.0084 . ?
C3AA H3AC 0.9850 . ?
C3AA C7AA 1.59(6) . ?
C8AA H8AA 1.0003 . ?
C8AA H8AB 0.9987 . ?
C8AA H8AC 1.1960 . ?
C8AA C7AA 1.59(10) . ?
C9AA H9AA 0.9856 . ?
C9AA H9AB 0.9812 . ?
C9AA H9AC 0.9817 . ?
C9AA C7AA 1.70(5) . ?
Ti2 Ti3 2.991(10) . ?
Ti2 O3 2.00(3) . ?
Ti2 Ti4 3.017(10) . ?
Ti2 O4 1.80(3) . ?
Ti2 O10 2.12(3) . ?
Ti2 O11 2.14(3) . ?
Ti2 O12 1.82(3) 2_656 ?
Ti2 O13 1.91(3) . ?
O2 C20 1.35(5) . ?
C4AA C5AA 1.33(6) . ?
C4AA C102 1.63(6) . ?
Ti3 Ti3 3.104(13) 2_656 ?
Ti3 Ti4 3.115(9) . ?
Ti3 O5 1.85(3) . ?
Ti3 O6 1.92(2) . ?
Ti3 O12 1.96(3) . ?
Ti3 O12 2.14(3) 2_656 ?
Ti3 O13 2.01(3) . ?
Ti3 O14 2.11(3) . ?
O3 C34 1.36(5) . ?
C5AA H5AA 0.9500 . ?
C5AA C6AA 1.43(7) . ?
Ti4 O7 1.81(3) . ?
Ti4 H7 2.16(2) . ?
Ti4 O8 2.00(3) . ?
Ti4 O10 1.97(3) . ?
Ti4 O13 1.97(3) . ?
Ti4 O14 1.93(3) . ?
Ti4 O15 2.14(3) . ?
O4 C45 1.37(5) . ?
C6AA C7AA 1.54(6) . ?
C6AA C12 1.48(7) . ?
O5 C59 1.21(4) . ?
C7AA C2AA 1.56(2) . ?
C7AA C8 1.546(17) . ?
C7AA C1AA 1.544(18) . ?
O6 C72 1.34(4) . ?
C2AA H2AA 1.0033 . ?
C2AA H2AB 0.9881 . ?
C2AA H2AC 1.0070 . ?
O7 H7 0.88(2) . ?
O7 C83 1.40(5) . ?
O8 C97 1.46(5) . ?
C8 H8A 0.9942 . ?
C8 H8B 0.9922 . ?
C8 H8C 1.0042 . ?
O9 C103 1.55(6) . ?
C1AA H1AA 1.0779 . ?
C1AA H1AB 1.0303 . ?
C1AA H1AC 1.1046 . ?
O12 Ti2 1.82(3) 2_656 ?
O12 Ti3 2.14(3) 2_656 ?
C12 H12 0.9500 . ?
C12 C13 1.39(6) . ?
C13 C14 1.62(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.44(7) . ?
O15 C106 1.38(6) . ?
C15 C16 1.54(6) . ?
C15 C20 1.44(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.37(7) . ?
C17 C18 1.39(6) . ?
C17 C21 1.37(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.54(7) . ?
C19 C20 1.16(6) . ?
C19 C28 1.62(6) . ?
C21 C22 1.555(14) . ?
C21 C24 1.556(12) . ?
C21 C23 1.545(13) . ?
C22 H22A 0.9926 . ?
C22 H22B 0.9980 . ?
C22 H22C 0.9892 . ?
C24 H24A 0.9920 . ?
C24 H24B 0.9942 . ?
C24 H24C 0.9887 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.44(6) . ?
C29 C30 1.40(6) . ?
C29 C34 1.40(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.39(6) . ?
C31 C32 1.42(8) . ?
C31 C35 1.37(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.49(6) . ?
C33 C34 1.36(6) . ?
C33 C39 1.43(6) . ?
C35 C37 1.56(2) . ?
C35 C38 1.537(16) . ?
C35 C36 1.57(3) . ?
C37 H37A 0.9898 . ?
C37 H37B 0.9829 . ?
C37 H37C 0.9879 . ?
C38 H38A 0.9808 . ?
C38 H38B 0.9813 . ?
C38 H38C 0.9816 . ?
C36 H36A 0.9885 . ?
C36 H36B 0.9840 . ?
C36 H36C 0.9817 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.56(5) . ?
C40 C41 1.50(6) . ?
C40 C45 1.28(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.41(7) . ?
C42 C43 1.31(7) . ?
C42 C46 1.63(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.38(6) . ?
C44 C45 1.54(6) . ?
C44 C50 1.54(6) . ?
C46 C48 1.540(15) . ?
C46 C47 1.540(15) . ?
C46 C49 1.540(15) . ?
C48 H48A 0.9989 . ?
C48 H48B 0.9977 . ?
C48 H48C 0.9970 . ?
C47 H47A 0.9924 . ?
C47 H47B 0.9948 . ?
C47 H47C 0.9913 . ?
C49 H49A 0.9941 . ?
C49 H49B 0.9910 . ?
C49 H49C 0.9946 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.46(6) . ?
C51 C52 1.46(10) . ?
C51 C53 1.30(10) . ?
C51 C59 1.63(5) . ?
C52 H52 0.9500 . ?
C52 C54 1.20(11) . ?
C53 H53 0.9500 . ?
C53 C55 1.20(12) . ?
C54 C56 1.69(12) . ?
C54 C61 1.72(12) . ?
C55 C57 1.40(12) . ?
C55 C60 1.70(11) . ?
C56 H56 0.9500 . ?
C56 C58 1.34(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.39(10) . ?
C58 C59 1.43(6) . ?
C58 C66 1.45(6) . ?
C61 C62 1.549(16) . ?
C60 C65 1.55(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.54(6) . ?
C67 C68 1.30(6) . ?
C67 C72 1.48(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.52(7) . ?
C69 C70 1.35(7) . ?
C69 C73 1.56(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.53(6) . ?
C71 C72 1.46(6) . ?
C71 C77 1.44(6) . ?
C73 C75 1.540(15) . ?
C73 C76 1.534(15) . ?
C73 C74 1.542(15) . ?
C75 H75A 0.9813 . ?
C75 H75B 0.9813 . ?
C75 H75C 0.9815 . ?
C76 H76A 0.9879 . ?
C76 H76B 0.9947 . ?
C76 H76C 0.9893 . ?
C74 H74A 0.9823 . ?
C74 H74B 0.9824 . ?
C74 H74C 0.9826 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.53(6) . ?
C78 C79 1.31(6) . ?
C78 C83 1.33(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.50(7) . ?
C80 C81 1.38(7) . ?
C80 C84 1.51(7) . ?
C81 H81 0.9500 . ?
C81 C82 1.46(6) . ?
C82 C83 1.42(6) . ?
C82 C91 1.51(7) . ?
C84 C89 1.514(14) . ?
C84 C87 1.525(12) . ?
C84 C85 1.510(12) . ?
C84 C85A 1.54(2) . ?
C84 C87A 1.55(2) . ?
C84 C89A 1.55(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.65(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.43(6) . ?
C93 C92 1.33(6) . ?
C94 C95 1.42(6) . ?
C94 C98 1.51(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.53(5) . ?
C96 C102 1.47(6) . ?
C96 C97 1.34(6) . ?
C100 H10A 0.9803 . ?
C100 H10B 0.9803 . ?
C100 H10C 0.9803 . ?
C100 C98 1.545(14) . ?
C101 H10D 0.9814 . ?
C101 H10E 0.9813 . ?
C101 H10F 0.9812 . ?
C101 C98 1.535(14) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C103 C104 1.26(8) . ?
C104 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C104 C105 1.63(11) . ?
C105 H10M 0.9953 . ?
C105 H10N 0.9947 . ?
C105 H10O 0.9944 . ?
C106 C107 1.54(7) . ?
C106 C108 1.42(8) . ?
C107 H10P 1.0020 . ?
C107 H10Q 0.9929 . ?
C107 H10R 0.9939 . ?
C92 C97 1.39(6) . ?
C98 C99 1.55(2) . ?
C108 H10S 0.9875 . ?
C108 H10T 0.9901 . ?
C108 H10U 0.9883 . ?
C23 H23A 0.9801 . ?
C23 H23B 0.9801 . ?
C23 H23C 0.9801 . ?
C99 H99A 0.9879 . ?
C99 H99B 0.9904 . ?
C99 H99C 0.9923 . ?
C65 H65A 0.9970 . ?
C65 H65B 0.9919 . ?
C65 H65C 0.9869 . ?
C205 H20A 1.1081 . ?
C205 H20B 1.0756 . ?
C205 H20C 1.0663 . ?
C205 C206 1.69(14) . ?
C213 C214 1.83(14) . ?
C215 C214 1.44(13) . ?
C214 O212 1.23(2) . ?
O200 C201 1.29(3) . ?
O204 C206 1.25(2) . ?
C206 C207 1.45(12) . ?
C210 H21A 1.0040 . ?
C210 H21B 0.9996 . ?
C210 H21C 1.0111 . ?
C210 C209 1.57(17) . ?
C207 H20D 0.9800 . ?
C207 H20E 0.9800 . ?
C207 H20F 0.9800 . ?
O208 C209 1.33(3) . ?
C201 C203 1.84(16) . ?
C201 C202 1.43(12) . ?
C209 C211 2.26(18) . ?
C211 H21D 1.5314 . ?
C211 H21E 1.3022 . ?
C211 H21F 1.6703 . ?
C203 H20G 0.9824 . ?
C203 H20H 0.9822 . ?
C203 H20I 0.9813 . ?
C202 H20J 1.1513 . ?
C202 H20K 1.1024 . ?
C202 H20L 1.0814 . ?

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
O0AA Ti1 Ti2 132.1(9) . . ?
O0AA Ti1 O2 88.8(12) . . ?
O0AA Ti1 O3 167.1(11) . . ?
O0AA Ti1 Ti4 97.2(9) . . ?
O0AA Ti1 O8 88.9(11) . . ?
O0AA Ti1 O10 94.8(12) . . ?
O2 Ti1 Ti2 85.0(8) . . ?
O2 Ti1 O3 83.2(11) . . ?
O2 Ti1 Ti4 131.2(8) . . ?
O2 Ti1 O8 167.8(11) . . ?
O2 Ti1 O10 95.4(11) . . ?
O3 Ti1 Ti2 37.3(7) . . ?
O3 Ti1 Ti4 80.8(7) . . ?
Ti4 Ti1 Ti2 55.6(2) . . ?
O8 Ti1 Ti2 87.7(7) . . ?
O8 Ti1 O3 96.8(10) . . ?
O8 Ti1 Ti4 37.4(7) . . ?
O9 Ti1 O0AA 105.2(13) . . ?
O9 Ti1 Ti2 122.7(9) . . ?
O9 Ti1 O2 101.1(12) . . ?
O9 Ti1 O3 86.3(11) . . ?
O9 Ti1 Ti4 123.3(9) . . ?
O9 Ti1 O8 91.0(12) . . ?
O9 Ti1 O10 154.1(12) . . ?
O10 Ti1 Ti2 39.1(7) . . ?
O10 Ti1 O3 76.0(10) . . ?
O10 Ti1 Ti4 35.9(7) . . ?
O10 Ti1 O8 72.8(11) . . ?
C0AA O0AA Ti1 122(3) . . ?
O0AA C0AA C4AA 128(4) . . ?
O0AA C0AA C13 115(3) . . ?
C13 C0AA C4AA 113(4) . . ?
C7AA C3AA H3AA 126.6 . . ?
C7AA C3AA H3AB 112.0 . . ?
C7AA C3AA H3AC 97.2 . . ?
C7AA C8AA H8AA 105.3 . . ?
C7AA C8AA H8AB 104.1 . . ?
C7AA C8AA H8AC 132.6 . . ?
C7AA C9AA H9AA 118.5 . . ?
C7AA C9AA H9AB 102.6 . . ?
C7AA C9AA H9AC 107.6 . . ?
Ti3 Ti2 Ti1 122.0(3) . . ?
Ti3 Ti2 Ti4 62.5(2) . . ?
O3 Ti2 Ti1 43.5(8) . . ?
O3 Ti2 Ti3 147.0(8) . . ?
O3 Ti2 Ti4 90.0(8) . . ?
O3 Ti2 O10 79.6(11) . . ?
O3 Ti2 O11 82.9(10) . . ?
Ti4 Ti2 Ti1 61.3(2) . . ?
O4 Ti2 Ti1 132.1(10) . . ?
O4 Ti2 Ti3 94.6(9) . . ?
O4 Ti2 O3 88.9(12) . . ?
O4 Ti2 Ti4 128.9(10) . . ?
O4 Ti2 O10 163.7(12) . . ?
O4 Ti2 O11 106.3(12) . . ?
O4 Ti2 O12 98.2(12) . 2_656 ?
O4 Ti2 O13 92.1(12) . . ?
O10 Ti2 Ti1 36.5(7) . . ?
O10 Ti2 Ti3 89.0(7) . . ?
O10 Ti2 Ti4 40.7(7) . . ?
O10 Ti2 O11 83.9(10) . . ?
O11 Ti2 Ti1 77.2(7) . . ?
O11 Ti2 Ti3 126.9(7) . . ?
O11 Ti2 Ti4 124.3(7) . . ?
O12 Ti2 Ti1 129.2(8) 2_656 . ?
O12 Ti2 Ti3 45.3(9) 2_656 . ?
O12 Ti2 O3 165.6(11) 2_656 . ?
O12 Ti2 Ti4 95.0(9) 2_656 . ?
O12 Ti2 O10 95.6(11) 2_656 . ?
O12 Ti2 O11 83.1(11) 2_656 . ?
O12 Ti2 O13 86.8(12) 2_656 . ?
O13 Ti2 Ti1 96.3(8) . . ?
O13 Ti2 Ti3 41.6(8) . . ?
O13 Ti2 O3 105.5(11) . . ?
O13 Ti2 Ti4 39.6(8) . . ?
O13 Ti2 O10 80.0(10) . . ?
O13 Ti2 O11 160.0(11) . . ?
C20 O2 Ti1 115(2) . . ?
C0AA C4AA C102 115(4) . . ?
C5AA C4AA C0AA 128(5) . . ?
C5AA C4AA C102 117(4) . . ?
Ti2 Ti3 Ti3 73.5(3) . 2_656 ?
Ti2 Ti3 Ti4 59.2(2) . . ?
Ti3 Ti3 Ti4 101.4(2) 2_656 . ?
O5 Ti3 Ti2 95.8(8) . . ?
O5 Ti3 Ti3 97.8(8) . 2_656 ?
O5 Ti3 Ti4 141.6(8) . . ?
O5 Ti3 O6 95.1(11) . . ?
O5 Ti3 O12 88.6(10) . 2_656 ?
O5 Ti3 O12 98.6(10) . . ?
O5 Ti3 O13 104.0(11) . . ?
O5 Ti3 O14 176.9(11) . . ?
O6 Ti3 Ti2 144.4(8) . . ?
O6 Ti3 Ti3 138.0(9) . 2_656 ?
O6 Ti3 Ti4 92.5(8) . . ?
O6 Ti3 O12 175.5(11) . 2_656 ?
O6 Ti3 O12 95.5(11) . . ?
O6 Ti3 O13 105.2(11) . . ?
O6 Ti3 O14 82.2(11) . . ?
O12 Ti3 Ti2 37.1(7) 2_656 . ?
O12 Ti3 Ti2 116.2(8) . . ?
O12 Ti3 Ti3 43.1(8) . 2_656 ?
O12 Ti3 Ti3 38.6(7) 2_656 2_656 ?
O12 Ti3 Ti4 118.1(7) . . ?
O12 Ti3 Ti4 86.0(7) 2_656 . ?
O12 Ti3 O12 81.5(11) . 2_656 ?
O12 Ti3 O13 147.6(11) . . ?
O12 Ti3 O14 94.1(10) 2_656 . ?
O12 Ti3 O14 83.2(10) . . ?
O13 Ti3 Ti2 39.2(7) . . ?
O13 Ti3 Ti3 110.1(8) . 2_656 ?
O13 Ti3 Ti4 38.0(7) . . ?
O13 Ti3 O12 76.2(10) . 2_656 ?
O13 Ti3 O14 75.4(10) . . ?
O14 Ti3 Ti2 85.6(8) . . ?
O14 Ti3 Ti3 85.3(7) . 2_656 ?
O14 Ti3 Ti4 37.5(7) . . ?
Ti2 O3 Ti1 99.2(11) . . ?
C34 O3 Ti1 127(3) . . ?
C34 O3 Ti2 134(3) . . ?
C4AA C5AA H5AA 121.4 . . ?
C4AA C5AA C6AA 122(5) . . ?
C6AA C5AA H5AA 116.6 . . ?
Ti1 Ti4 H7 126(6) . . ?
Ti2 Ti4 Ti1 63.0(2) . . ?
Ti2 Ti4 Ti3 58.4(2) . . ?
Ti2 Ti4 H7 146.9(15) . . ?
Ti3 Ti4 Ti1 119.7(3) . . ?
Ti3 Ti4 H7 111(5) . . ?
O7 Ti4 Ti1 128.6(10) . . ?
O7 Ti4 Ti2 123.6(9) . . ?
O7 Ti4 Ti3 96.1(8) . . ?
O7 Ti4 H7 23.6(6) . . ?
O7 Ti4 O8 92.6(12) . . ?
O7 Ti4 O10 160.5(13) . . ?
O7 Ti4 O13 88.9(11) . . ?
O7 Ti4 O14 104.4(13) . . ?
O7 Ti4 O15 96.9(13) . . ?
O8 Ti4 Ti1 40.2(8) . . ?
O8 Ti4 Ti2 96.9(8) . . ?
O8 Ti4 Ti3 154.4(9) . . ?
O8 Ti4 H7 86(6) . . ?
O8 Ti4 O15 81.1(11) . . ?
O10 Ti4 Ti1 36.5(7) . . ?
O10 Ti4 Ti2 44.4(7) . . ?
O10 Ti4 Ti3 88.2(7) . . ?
O10 Ti4 H7 161(5) . . ?
O10 Ti4 O8 76.2(11) . . ?
O10 Ti4 O15 97.0(11) . . ?
O13 Ti4 Ti1 96.8(8) . . ?
O13 Ti4 Ti2 38.4(8) . . ?
O13 Ti4 Ti3 39.0(8) . . ?
O13 Ti4 H7 112.1(16) . . ?
O13 Ti4 O8 117.5(12) . . ?
O13 Ti4 O10 82.5(10) . . ?
O13 Ti4 O15 160.4(12) . . ?
O14 Ti4 Ti1 127.0(8) . . ?
O14 Ti4 Ti2 88.1(7) . . ?
O14 Ti4 Ti3 41.8(8) . . ?
O14 Ti4 H7 103(6) . . ?
O14 Ti4 O8 155.7(12) . . ?
O14 Ti4 O10 91.5(11) . . ?
O14 Ti4 O13 80.7(11) . . ?
O14 Ti4 O15 79.7(11) . . ?
O15 Ti4 Ti1 94.2(8) . . ?
O15 Ti4 Ti2 139.5(9) . . ?
O15 Ti4 Ti3 121.5(8) . . ?
O15 Ti4 H7 73.6(15) . . ?
C45 O4 Ti2 154(3) . . ?
C5AA C6AA C7AA 123(5) . . ?
C5AA C6AA C12 115(4) . . ?
C12 C6AA C7AA 122(5) . . ?
C59 O5 Ti3 161(3) . . ?
C3AA C7AA C8 72(10) . . ?
C8AA C7AA C3AA 104(10) . . ?
C8AA C7AA C9AA 98(10) . . ?
C8AA C7AA C2AA 140(10) . . ?
C8AA C7AA C8 39(10) . . ?
C9AA C7AA C3AA 99(10) . . ?
C9AA C7AA C2AA 93(10) . . ?
C9AA C7AA C8 125(10) . . ?
C6AA C7AA C3AA 132(9) . . ?
C6AA C7AA C8AA 109(9) . . ?
C6AA C7AA C9AA 111(10) . . ?
C6AA C7AA C2AA 102(4) . . ?
C6AA C7AA C8 115(4) . . ?
C2AA C7AA C3AA 36(10) . . ?
C2AA C7AA C8 104(6) . . ?
C1AA C7AA C3AA 123(10) . . ?
C1AA C7AA C8AA 67(10) . . ?
C1AA C7AA C9AA 37(10) . . ?
C1AA C7AA C6AA 102(4) . . ?
C1AA C7AA C2AA 130(6) . . ?
C1AA C7AA C8 104(6) . . ?
C72 O6 Ti3 136(2) . . ?
C7AA C2AA H2AA 113.8 . . ?
C7AA C2AA H2AB 104.2 . . ?
C7AA C2AA H2AC 115.4 . . ?
H2AA C2AA H2AB 109.3 . . ?
H2AA C2AA H2AC 107.3 . . ?
H2AB C2AA H2AC 106.4 . . ?
Ti4 O7 H7 101(2) . . ?
C83 O7 Ti4 147(3) . . ?
C83 O7 H7 109(4) . . ?
Ti4 O8 Ti1 102.3(12) . . ?
C97 O8 Ti1 126(2) . . ?
C97 O8 Ti4 131(2) . . ?
C7AA C8 H8A 109.6 . . ?
C7AA C8 H8B 108.2 . . ?
C7AA C8 H8C 115.3 . . ?
H8A C8 H8B 107.9 . . ?
H8A C8 H8C 106.8 . . ?
H8B C8 H8C 108.8 . . ?
C103 O9 Ti1 162(3) . . ?
Ti1 O10 Ti2 104.4(12) . . ?
Ti4 O10 Ti1 107.5(12) . . ?
Ti4 O10 Ti2 94.9(10) . . ?
C7AA C1AA H1AA 119.4 . . ?
C7AA C1AA H1AB 111.5 . . ?
C7AA C1AA H1AC 122.9 . . ?
H1AA C1AA H1AB 100.0 . . ?
H1AA C1AA H1AC 97.0 . . ?
H1AB C1AA H1AC 102.4 . . ?
Ti2 O12 Ti3 149.8(14) 2_656 . ?
Ti2 O12 Ti3 97.7(11) 2_656 2_656 ?
Ti3 O12 Ti3 98.2(11) . 2_656 ?
C6AA C12 H12 120.8 . . ?
C13 C12 C6AA 117(4) . . ?
C13 C12 H12 122.6 . . ?
Ti2 O13 Ti3 99.2(11) . . ?
Ti2 O13 Ti4 102.0(12) . . ?
Ti4 O13 Ti3 103.0(12) . . ?
C0AA C13 C14 116(4) . . ?
C12 C13 C0AA 124(4) . . ?
C12 C13 C14 120(4) . . ?
Ti4 O14 Ti3 100.7(11) . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 110.0 . . ?
C13 C14 C15 113(4) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 108.0 . . ?
C15 C14 H14B 109.5 . . ?
C106 O15 Ti4 128(3) . . ?
C16 C15 C14 118(4) . . ?
C20 C15 C14 128(4) . . ?
C20 C15 C16 115(4) . . ?
C15 C16 H16 117.9 . . ?
C17 C16 C15 121(4) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 C18 119(4) . . ?
C16 C17 C21 127(4) . . ?
C18 C17 C21 114(4) . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 117(4) . . ?
C19 C18 H18 122.5 . . ?
C18 C19 C28 110(4) . . ?
C20 C19 C18 125(5) . . ?
C20 C19 C28 124(5) . . ?
O2 C20 C19 121(5) . . ?
C15 C20 O2 116(4) . . ?
C15 C20 C19 123(5) . . ?
C17 C21 C22 112(5) . . ?
C17 C21 C24 119(5) . . ?
C17 C21 C23 113(6) . . ?
C22 C21 C24 110(7) . . ?
C22 C21 C23 89(6) . . ?
C23 C21 C24 110(3) . . ?
C21 C22 H22A 110.4 . . ?
C21 C22 H22B 114.2 . . ?
C21 C22 H22C 107.5 . . ?
H22A C22 H22B 107.5 . . ?
H22A C22 H22C 108.0 . . ?
H22B C22 H22C 109.1 . . ?
C21 C24 H24A 111.0 . . ?
C21 C24 H24B 112.8 . . ?
C21 C24 H24C 108.0 . . ?
H24A C24 H24B 108.4 . . ?
H24A C24 H24C 108.8 . . ?
H24B C24 H24C 107.8 . . ?
C19 C28 H28A 110.7 . . ?
C19 C28 H28B 106.5 . . ?
C19 C28 C29 118(4) . . ?
H28A C28 H28B 107.3 . . ?
C29 C28 H28A 107.7 . . ?
C29 C28 H28B 106.6 . . ?
C30 C29 C28 118(5) . . ?
C30 C29 C34 113(4) . . ?
C34 C29 C28 129(4) . . ?
C29 C30 H30 116.2 . . ?
C29 C30 C31 133(5) . . ?
C31 C30 H30 111.3 . . ?
C30 C31 C35 132(6) . . ?
C32 C31 C30 105(5) . . ?
C32 C31 C35 123(5) . . ?
C31 C32 H32 113.3 . . ?
C31 C32 C33 132(5) . . ?
C33 C32 H32 115.1 . . ?
C32 C33 C34 110(4) . . ?
C32 C33 C39 121(4) . . ?
C34 C33 C39 127(4) . . ?
O3 C34 C29 117(4) . . ?
O3 C34 C33 117(4) . . ?
C29 C34 C33 126(4) . . ?
C31 C35 C38 115(6) . . ?
C31 C35 C36 116(6) . . ?
C37 C35 C31 105(6) . . ?
C37 C35 C38 110(7) . . ?
C37 C35 C36 119(6) . . ?
C36 C35 C38 92(7) . . ?
C35 C37 H37A 114.4 . . ?
C35 C37 H37B 103.6 . . ?
C35 C37 H37C 112.1 . . ?
H37A C37 H37B 107.9 . . ?
H37A C37 H37C 108.9 . . ?
H37B C37 H37C 109.7 . . ?
C35 C38 H38A 105.8 . . ?
C35 C38 H38B 110.6 . . ?
C35 C38 H38C 112.3 . . ?
H38A C38 H38B 109.6 . . ?
H38A C38 H38C 109.1 . . ?
H38B C38 H38C 109.4 . . ?
C35 C36 H36A 117.5 . . ?
C35 C36 H36B 109.2 . . ?
C35 C36 H36C 102.6 . . ?
H36A C36 H36B 108.2 . . ?
H36A C36 H36C 110.3 . . ?
H36B C36 H36C 108.8 . . ?
C33 C39 H39A 109.8 . . ?
C33 C39 H39B 107.4 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 C33 113(3) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.0 . . ?
C41 C40 C39 116(4) . . ?
C45 C40 C39 122(4) . . ?
C45 C40 C41 122(4) . . ?
C40 C41 H41 123.3 . . ?
C42 C41 C40 112(5) . . ?
C42 C41 H41 124.4 . . ?
C41 C42 C46 116(5) . . ?
C43 C42 C41 124(5) . . ?
C43 C42 C46 120(5) . . ?
C42 C43 H43 117.0 . . ?
C42 C43 C44 128(5) . . ?
C44 C43 H43 115.4 . . ?
C43 C44 C45 109(4) . . ?
C43 C44 C50 129(4) . . ?
C45 C44 C50 122(3) . . ?
O4 C45 C44 115(4) . . ?
C40 C45 O4 121(4) . . ?
C40 C45 C44 123(4) . . ?
C48 C46 C42 110(4) . . ?
C48 C46 C49 114(5) . . ?
C47 C46 C42 106(4) . . ?
C47 C46 C48 109(5) . . ?
C47 C46 C49 105(5) . . ?
C49 C46 C42 113(4) . . ?
C46 C48 H48A 111.8 . . ?
C46 C48 H48B 111.1 . . ?
C46 C48 H48C 110.7 . . ?
H48A C48 H48B 107.7 . . ?
H48A C48 H48C 107.5 . . ?
H48B C48 H48C 107.8 . . ?
C46 C47 H47A 110.4 . . ?
C46 C47 H47B 112.2 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 108.4 . . ?
H47A C47 H47C 108.4 . . ?
H47B C47 H47C 107.8 . . ?
C46 C49 H49A 111.4 . . ?
C46 C49 H49B 109.1 . . ?
C46 C49 H49C 111.8 . . ?
H49A C49 H49B 108.5 . . ?
H49A C49 H49C 108.1 . . ?
H49B C49 H49C 107.8 . . ?
C44 C50 H50A 109.4 . . ?
C44 C50 H50B 109.8 . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 C44 110(3) . . ?
C51 C50 H50A 110.7 . . ?
C51 C50 H50B 109.4 . . ?
C52 C51 C50 132(5) . . ?
C53 C51 C50 128(5) . . ?
C53 C51 C52 29(4) . . ?
C53 C51 C59 121(5) . . ?
C59 C51 C50 110(3) . . ?
C59 C51 C52 112(5) . . ?
C51 C52 H52 118.6 . . ?
C54 C52 C51 123(8) . . ?
C54 C52 H52 118.5 . . ?
C51 C53 H53 114.4 . . ?
C51 C53 C55 124(9) . . ?
C55 C53 H53 122.0 . . ?
C52 C54 C56 122(8) . . ?
C52 C54 C61 127(7) . . ?
C56 C54 C61 107(6) . . ?
C53 C55 C57 121(9) . . ?
C53 C55 C60 112(7) . . ?
C57 C55 C60 124(7) . . ?
C54 C56 H56 123.0 . . ?
C54 C56 C58 110(7) . . ?
C58 C56 H56 125.9 . . ?
C55 C57 H57 117.1 . . ?
C58 C57 C55 127(8) . . ?
C58 C57 H57 116.2 . . ?
C56 C58 C66 109(6) . . ?
C57 C58 C56 32(4) . . ?
C57 C58 C66 127(6) . . ?
C59 C58 C56 125(5) . . ?
C59 C58 C57 115(5) . . ?
C59 C58 C66 118(4) . . ?
O5 C59 C51 124(3) . . ?
O5 C59 C58 123(4) . . ?
C58 C59 C51 112(3) . . ?
C62 C61 C54 125(6) . . ?
C65 C60 C55 101(6) . . ?
C58 C66 H66A 108.8 . . ?
C58 C66 H66B 107.3 . . ?
C58 C66 C67 116(4) . . ?
H66A C66 H66B 107.4 . . ?
C67 C66 H66A 107.4 . . ?
C67 C66 H66B 109.5 . . ?
C68 C67 C66 120(4) . . ?
C68 C67 C72 126(4) . . ?
C72 C67 C66 114(4) . . ?
C67 C68 H68 123.0 . . ?
C67 C68 C69 116(4) . . ?
C69 C68 H68 121.4 . . ?
C68 C69 C73 115(4) . . ?
C70 C69 C68 122(4) . . ?
C70 C69 C73 122(4) . . ?
C69 C70 H70 119.1 . . ?
C69 C70 C71 122(4) . . ?
C71 C70 H70 118.3 . . ?
C70 C71 C72 113(4) . . ?
C70 C71 C77 123(4) . . ?
C72 C71 C77 124(4) . . ?
O6 C72 C67 127(3) . . ?
O6 C72 C71 113(3) . . ?
C67 C72 C71 120(4) . . ?
C69 C73 C75 111(4) . . ?
C69 C73 C76 120(4) . . ?
C76 C73 C75 108(5) . . ?
C74 C73 C69 106(4) . . ?
C74 C73 C75 110(5) . . ?
C74 C73 C76 101(5) . . ?
C73 C75 H75A 109.3 . . ?
C73 C75 H75B 109.3 . . ?
C73 C75 H75C 110.2 . . ?
H75A C75 H75B 109.3 . . ?
H75A C75 H75C 109.4 . . ?
H75B C75 H75C 109.3 . . ?
C73 C76 H76A 107.9 . . ?
C73 C76 H76B 114.1 . . ?
C73 C76 H76C 109.4 . . ?
H76A C76 H76B 109.2 . . ?
H76A C76 H76C 108.4 . . ?
H76B C76 H76C 107.7 . . ?
C73 C74 H74A 109.2 . . ?
C73 C74 H74B 109.6 . . ?
C73 C74 H74C 110.3 . . ?
H74A C74 H74B 109.2 . . ?
H74A C74 H74C 109.3 . . ?
H74B C74 H74C 109.2 . . ?
C71 C77 H77A 107.7 . . ?
C71 C77 H77B 108.8 . . ?
C71 C77 C78 115(4) . . ?
H77A C77 H77B 107.9 . . ?
C78 C77 H77A 108.5 . . ?
C78 C77 H77B 108.8 . . ?
C79 C78 C77 119(4) . . ?
C79 C78 C83 119(4) . . ?
C83 C78 C77 122(4) . . ?
C78 C79 H79 119.0 . . ?
C78 C79 C80 125(4) . . ?
C80 C79 H79 115.3 . . ?
C79 C80 C84 124(4) . . ?
C81 C80 C79 113(5) . . ?
C81 C80 C84 123(4) . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 123(5) . . ?
C82 C81 H81 117.5 . . ?
C81 C82 C91 118(4) . . ?
C83 C82 C81 116(4) . . ?
C83 C82 C91 125(4) . . ?
C78 C83 O7 118(4) . . ?
C82 C83 O7 119(3) . . ?
C82 C83 C78 123(4) . . ?
C80 C84 C89 100(4) . . ?
C80 C84 C89A 106(4) . . ?
C89 C84 C89A 6(5) . . ?
C87 C84 C80 99(5) . . ?
C87 C84 C89 114(2) . . ?
C87 C84 C85A 112(4) . . ?
C87 C84 C87A 2(5) . . ?
C87 C84 C89A 112(2) . . ?
C85 C84 C80 111(5) . . ?
C85 C84 C89 115(2) . . ?
C85 C84 C87 115(2) . . ?
C85 C84 C85A 5(6) . . ?
C85 C84 C87A 113(2) . . ?
C85 C84 C89A 113(4) . . ?
C85A C84 C80 117(5) . . ?
C85A C84 C89 113(2) . . ?
C85A C84 C87A 110(3) . . ?
C85A C84 C89A 111(3) . . ?
C87A C84 C80 102(5) . . ?
C87A C84 C89 114(4) . . ?
C87A C84 C89A 111(3) . . ?
C82 C91 H91A 109.4 . . ?
C82 C91 H91B 110.3 . . ?
C82 C91 C92 109(4) . . ?
H91A C91 H91B 108.4 . . ?
C92 C91 H91A 111.0 . . ?
C92 C91 H91B 109.3 . . ?
C94 C93 H93 119.2 . . ?
C94 C93 C92 121(4) . . ?
C92 C93 H93 119.6 . . ?
C93 C94 C95 119(4) . . ?
C93 C94 C98 120(4) . . ?
C95 C94 C98 120(4) . . ?
C94 C95 H95 121.7 . . ?
C96 C95 C94 116(4) . . ?
C96 C95 H95 122.1 . . ?
C95 C96 C102 112(3) . . ?
C95 C96 C97 118(4) . . ?
C97 C96 C102 130(4) . . ?
H10A C100 H10B 109.4 . . ?
H10A C100 H10C 109.4 . . ?
H10B C100 H10C 109.5 . . ?
C98 C100 H10A 108.5 . . ?
C98 C100 H10B 110.1 . . ?
C98 C100 H10C 109.8 . . ?
H10D C101 H10E 109.3 . . ?
H10D C101 H10F 109.4 . . ?
H10E C101 H10F 109.3 . . ?
C98 C101 H10D 110.2 . . ?
C98 C101 H10E 109.7 . . ?
C98 C101 H10F 108.9 . . ?
C4AA C102 C96 117(4) . . ?
C4AA C102 H10G 106.6 . . ?
C4AA C102 H10H 110.0 . . ?
C96 C102 H10G 107.3 . . ?
C96 C102 H10H 108.5 . . ?
H10G C102 H10H 107.4 . . ?
O9 C103 H10I 107.9 . . ?
O9 C103 H10J 110.2 . . ?
O9 C103 C104 111(5) . . ?
H10I C103 H10J 107.9 . . ?
C104 C103 H10I 109.5 . . ?
C104 C103 H10J 110.4 . . ?
C103 C104 H10K 107.0 . . ?
C103 C104 H10L 104.6 . . ?
C103 C104 C105 126(7) . . ?
H10K C104 H10L 106.3 . . ?
C105 C104 H10K 105.8 . . ?
C105 C104 H10L 106.3 . . ?
C104 C105 H10M 111.1 . . ?
C104 C105 H10N 110.7 . . ?
C104 C105 H10O 110.5 . . ?
H10M C105 H10N 108.0 . . ?
H10M C105 H10O 108.2 . . ?
H10N C105 H10O 108.1 . . ?
O15 C106 C107 110(5) . . ?
O15 C106 C108 124(4) . . ?
C108 C106 C107 127(5) . . ?
C106 C107 H10P 114.5 . . ?
C106 C107 H10Q 108.9 . . ?
C106 C107 H10R 109.6 . . ?
H10P C107 H10Q 107.0 . . ?
H10P C107 H10R 108.4 . . ?
H10Q C107 H10R 108.2 . . ?
C93 C92 C91 120(4) . . ?
C93 C92 C97 121(4) . . ?
C97 C92 C91 119(3) . . ?
C96 C97 O8 116(4) . . ?
C96 C97 C92 123(4) . . ?
C92 C97 O8 121(4) . . ?
C100 C98 C94 106(3) . . ?
C100 C98 C101 106(3) . . ?
C100 C98 C99 120(4) . . ?
C101 C98 C94 109(3) . . ?
C99 C98 C94 109(4) . . ?
C99 C98 C101 106(4) . . ?
C106 C108 H10S 109.1 . . ?
C106 C108 H10T 112.0 . . ?
C106 C108 H10U 110.1 . . ?
H10S C108 H10T 108.1 . . ?
H10S C108 H10U 108.7 . . ?
H10T C108 H10U 108.7 . . ?
C21 C23 H23A 109.3 . . ?
C21 C23 H23B 106.6 . . ?
C21 C23 H23C 112.5 . . ?
H23A C23 H23B 109.4 . . ?
H23A C23 H23C 109.4 . . ?
H23B C23 H23C 109.5 . . ?
C98 C99 H99A 108.1 . . ?
C98 C99 H99B 110.7 . . ?
C98 C99 H99C 112.5 . . ?
H99A C99 H99B 108.3 . . ?
H99A C99 H99C 109.0 . . ?
H99B C99 H99C 108.1 . . ?
C60 C65 H65A 114.7 . . ?
C60 C65 H65B 110.9 . . ?
C60 C65 H65C 106.0 . . ?
H65A C65 H65B 108.6 . . ?
H65A C65 H65C 107.3 . . ?
H65B C65 H65C 109.1 . . ?
H20A C205 H20B 99.3 . . ?
H20A C205 H20C 98.6 . . ?
H20B C205 H20C 100.5 . . ?
C206 C205 H20A 120.6 . . ?
C206 C205 H20B 115.7 . . ?
C206 C205 H20C 118.4 . . ?
C213 C214 C215 129(7) . . ?
O212 C214 C213 95(7) . . ?
O212 C214 C215 137(10) . . ?
O204 C206 C205 116(10) . . ?
O204 C206 C207 135(10) . . ?
C207 C206 C205 108(3) . . ?
H21A C210 H21B 107.4 . . ?
H21A C210 H21C 107.0 . . ?
H21B C210 H21C 105.8 . . ?
C209 C210 H21A 106.0 . . ?
C209 C210 H21B 109.8 . . ?
C209 C210 H21C 120.2 . . ?
C206 C207 H20D 109.1 . . ?
C206 C207 H20E 112.0 . . ?
C206 C207 H20F 107.3 . . ?
H20D C207 H20E 109.5 . . ?
H20D C207 H20F 109.5 . . ?
H20E C207 H20F 109.5 . . ?
O200 C201 C203 107(9) . . ?
O200 C201 C202 140(10) . . ?
C203 C201 C202 102(6) . . ?
C210 C209 C211 81(8) . . ?
O208 C209 C210 121(10) . . ?
O208 C209 C211 88(8) . . ?
C209 C211 H21D 143.1 . . ?
C209 C211 H21E 133.2 . . ?
C209 C211 H21F 147.4 . . ?
H21D C211 H21E 71.2 . . ?
H21D C211 H21F 61.0 . . ?
H21E C211 H21F 65.1 . . ?
C201 C203 H20G 112.0 . . ?
C201 C203 H20H 110.7 . . ?
C201 C203 H20I 106.2 . . ?
H20G C203 H20H 109.2 . . ?
H20G C203 H20I 109.6 . . ?
H20H C203 H20I 109.1 . . ?
C201 C202 H20J 128.0 . . ?
C201 C202 H20K 122.4 . . ?
C201 C202 H20L 119.7 . . ?
H20J C202 H20K 93.6 . . ?
H20J C202 H20L 88.6 . . ?
H20K C202 H20L 95.7 . . ?

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
Ti1 O0AA C0AA C4AA -101(5) . . . . ?
Ti1 O0AA C0AA C13 102(4) . . . . ?
Ti1 Ti2 Ti3 Ti3 99.0(3) . . . 2_656 ?
Ti1 Ti2 Ti3 Ti4 -15.6(3) . . . . ?
Ti1 Ti2 Ti3 O5 -164.5(8) . . . . ?
Ti1 Ti2 Ti3 O6 -57.4(15) . . . . ?
Ti1 Ti2 Ti3 O12 92.9(8) . . . . ?
Ti1 Ti2 Ti3 O12 115.4(11) . . . 2_656 ?
Ti1 Ti2 Ti3 O13 -59.5(12) . . . . ?
Ti1 Ti2 Ti3 O14 12.7(8) . . . . ?
Ti1 Ti2 O3 C34 -178(4) . . . . ?
Ti1 Ti2 Ti4 Ti3 164.9(3) . . . . ?
Ti1 Ti2 Ti4 O7 -120.1(12) . . . . ?
Ti1 Ti2 Ti4 O8 -22.3(8) . . . . ?
Ti1 Ti2 Ti4 O10 39.7(11) . . . . ?
Ti1 Ti2 Ti4 O13 -148.9(13) . . . . ?
Ti1 Ti2 Ti4 O14 133.8(9) . . . . ?
Ti1 Ti2 Ti4 O15 62.0(13) . . . . ?
Ti1 Ti2 O4 C45 77(7) . . . . ?
Ti1 Ti2 O10 Ti4 -109.5(14) . . . . ?
Ti1 Ti2 O13 Ti3 132.7(8) . . . . ?
Ti1 Ti2 O13 Ti4 27.2(11) . . . . ?
Ti1 O2 C20 C15 -83(4) . . . . ?
Ti1 O2 C20 C19 90(4) . . . . ?
Ti1 O3 C34 C29 -70(5) . . . . ?
Ti1 O3 C34 C33 113(4) . . . . ?
Ti1 Ti4 O7 C83 -65(4) . . . . ?
Ti1 Ti4 O8 C97 -174(4) . . . . ?
Ti1 Ti4 O10 Ti2 106.8(15) . . . . ?
Ti1 Ti4 O13 Ti2 -27.6(11) . . . . ?
Ti1 Ti4 O13 Ti3 -130.2(9) . . . . ?
Ti1 Ti4 O14 Ti3 95.0(11) . . . . ?
Ti1 Ti4 O15 C106 -167(3) . . . . ?
Ti1 O8 C97 C96 75(4) . . . . ?
Ti1 O8 C97 C92 -102(4) . . . . ?
Ti1 O9 C103 C104 177(7) . . . . ?
O0AA Ti1 Ti2 Ti3 -49.9(12) . . . . ?
O0AA Ti1 Ti2 O3 169.1(16) . . . . ?
O0AA Ti1 Ti2 Ti4 -65.6(12) . . . . ?
O0AA Ti1 Ti2 O4 176.4(17) . . . . ?
O0AA Ti1 Ti2 O10 -21.2(16) . . . . ?
O0AA Ti1 Ti2 O11 75.8(14) . . . . ?
O0AA Ti1 Ti2 O12 6.0(17) . . . 2_656 ?
O0AA Ti1 Ti2 O13 -85.0(14) . . . . ?
O0AA Ti1 O2 C20 89(3) . . . . ?
O0AA Ti1 O3 Ti2 -39(6) . . . . ?
O0AA Ti1 O3 C34 139(5) . . . . ?
O0AA Ti1 Ti4 Ti2 137.1(9) . . . . ?
O0AA Ti1 Ti4 Ti3 122.3(9) . . . . ?
O0AA Ti1 Ti4 O7 -110.1(14) . . . . ?
O0AA Ti1 Ti4 O8 -78.7(15) . . . . ?
O0AA Ti1 Ti4 O10 88.3(15) . . . . ?
O0AA Ti1 Ti4 O13 155.9(11) . . . . ?
O0AA Ti1 Ti4 O14 72.5(13) . . . . ?
O0AA Ti1 Ti4 O15 -7.8(12) . . . . ?
O0AA Ti1 O8 Ti4 103.3(13) . . . . ?
O0AA Ti1 O8 C97 -82(3) . . . . ?
O0AA Ti1 O9 C103 136(10) . . . . ?
O0AA Ti1 O10 Ti2 164.4(12) . . . . ?
O0AA Ti1 O10 Ti4 -95.6(13) . . . . ?
O0AA C0AA C4AA C5AA -169(4) . . . . ?
O0AA C0AA C4AA C102 15(6) . . . . ?
O0AA C0AA C13 C12 172(4) . . . . ?
O0AA C0AA C13 C14 -11(6) . . . . ?
C0AA C4AA C5AA C6AA 2(8) . . . . ?
C0AA C4AA C102 C96 81(5) . . . . ?
C0AA C13 C14 C15 -81(5) . . . . ?
Ti2 Ti1 O0AA C0AA 174(2) . . . . ?
Ti2 Ti1 O2 C20 -138(3) . . . . ?
Ti2 Ti1 O3 C34 178(4) . . . . ?
Ti2 Ti1 Ti4 Ti3 -14.7(3) . . . . ?
Ti2 Ti1 Ti4 O7 112.8(11) . . . . ?
Ti2 Ti1 Ti4 O8 144.2(12) . . . . ?
Ti2 Ti1 Ti4 O10 -48.7(12) . . . . ?
Ti2 Ti1 Ti4 O13 18.9(7) . . . . ?
Ti2 Ti1 Ti4 O14 -64.6(10) . . . . ?
Ti2 Ti1 Ti4 O15 -144.9(9) . . . . ?
Ti2 Ti1 O8 Ti4 -28.9(9) . . . . ?
Ti2 Ti1 O8 C97 146(3) . . . . ?
Ti2 Ti1 O9 C103 -41(10) . . . . ?
Ti2 Ti1 O10 Ti4 100.0(14) . . . . ?
Ti2 Ti3 Ti4 Ti1 15.4(3) . . . . ?
Ti2 Ti3 Ti4 O7 -126.0(11) . . . . ?
Ti2 Ti3 Ti4 O8 -16.9(19) . . . . ?
Ti2 Ti3 Ti4 O10 34.9(8) . . . . ?
Ti2 Ti3 Ti4 O13 -45.4(12) . . . . ?
Ti2 Ti3 Ti4 O14 129.1(12) . . . . ?
Ti2 Ti3 Ti4 O15 132.0(11) . . . . ?
Ti2 Ti3 O5 C59 -165(8) . . . . ?
Ti2 Ti3 O6 C72 -93(3) . . . . ?
Ti2 Ti3 O12 Ti2 -113(3) . . . 2_656 ?
Ti2 Ti3 O12 Ti3 8.6(11) . . . 2_656 ?
Ti2 Ti3 O13 Ti4 104.7(14) . . . . ?
Ti2 Ti3 O14 Ti4 -41.9(9) . . . . ?
Ti2 O3 C34 C29 108(5) . . . . ?
Ti2 O3 C34 C33 -70(5) . . . . ?
Ti2 Ti4 O7 C83 16(5) . . . . ?
Ti2 Ti4 O8 Ti1 31.6(10) . . . . ?
Ti2 Ti4 O8 C97 -143(3) . . . . ?
Ti2 Ti4 O10 Ti1 -106.8(15) . . . . ?
Ti2 Ti4 O13 Ti3 -102.5(14) . . . . ?
Ti2 Ti4 O14 Ti3 41.4(9) . . . . ?
Ti2 Ti4 O15 C106 141(3) . . . . ?
Ti2 O4 C45 C40 -47(9) . . . . ?
Ti2 O4 C45 C44 125(6) . . . . ?
O2 Ti1 O0AA C0AA -104(3) . . . . ?
O2 Ti1 Ti2 Ti3 -133.7(8) . . . . ?
O2 Ti1 Ti2 O3 85.3(14) . . . . ?
O2 Ti1 Ti2 Ti4 -149.4(8) . . . . ?
O2 Ti1 Ti2 O4 92.6(15) . . . . ?
O2 Ti1 Ti2 O10 -105.0(14) . . . . ?
O2 Ti1 Ti2 O11 -8.0(11) . . . . ?
O2 Ti1 Ti2 O12 -77.8(14) . . . 2_656 ?
O2 Ti1 Ti2 O13 -168.8(11) . . . . ?
O2 Ti1 O3 Ti2 -90.8(12) . . . . ?
O2 Ti1 O3 C34 88(3) . . . . ?
O2 Ti1 Ti4 Ti2 42.4(11) . . . . ?
O2 Ti1 Ti4 Ti3 27.6(12) . . . . ?
O2 Ti1 Ti4 O7 155.2(15) . . . . ?
O2 Ti1 Ti4 O8 -173.4(16) . . . . ?
O2 Ti1 Ti4 O10 -6.4(16) . . . . ?
O2 Ti1 Ti4 O13 61.2(14) . . . . ?
O2 Ti1 Ti4 O14 -22.2(15) . . . . ?
O2 Ti1 Ti4 O15 -102.5(14) . . . . ?
O2 Ti1 O8 Ti4 24(6) . . . . ?
O2 Ti1 O8 C97 -161(5) . . . . ?
O2 Ti1 O9 C103 -133(10) . . . . ?
O2 Ti1 O10 Ti2 75.2(12) . . . . ?
O2 Ti1 O10 Ti4 175.2(12) . . . . ?
C4AA C0AA C13 C12 11(7) . . . . ?
C4AA C0AA C13 C14 -172(4) . . . . ?
C4AA C5AA C6AA C7AA -177(4) . . . . ?
C4AA C5AA C6AA C12 8(7) . . . . ?
Ti3 Ti2 O3 Ti1 -77.8(16) . . . . ?
Ti3 Ti2 O3 C34 104(4) . . . . ?
Ti3 Ti2 Ti4 Ti1 -164.9(3) . . . . ?
Ti3 Ti2 Ti4 O7 74.9(12) . . . . ?
Ti3 Ti2 Ti4 O8 172.7(8) . . . . ?
Ti3 Ti2 Ti4 O10 -125.2(11) . . . . ?
Ti3 Ti2 Ti4 O13 46.2(12) . . . . ?
Ti3 Ti2 Ti4 O14 -31.1(8) . . . . ?
Ti3 Ti2 Ti4 O15 -102.9(13) . . . . ?
Ti3 Ti2 O4 C45 -65(6) . . . . ?
Ti3 Ti2 O10 Ti1 156.0(10) . . . . ?
Ti3 Ti2 O10 Ti4 46.4(8) . . . . ?
Ti3 Ti2 O13 Ti4 -105.5(14) . . . . ?
Ti3 Ti3 Ti4 Ti1 -47.3(4) 2_656 . . . ?
Ti3 Ti3 Ti4 Ti2 -62.8(3) 2_656 . . . ?
Ti3 Ti3 Ti4 O7 171.2(11) 2_656 . . . ?
Ti3 Ti3 Ti4 O8 -79.7(19) 2_656 . . . ?
Ti3 Ti3 Ti4 O10 -27.9(8) 2_656 . . . ?
Ti3 Ti3 Ti4 O13 -108.1(12) 2_656 . . . ?
Ti3 Ti3 Ti4 O14 66.4(12) 2_656 . . . ?
Ti3 Ti3 Ti4 O15 69.3(11) 2_656 . . . ?
Ti3 Ti3 O5 C59 -91(8) 2_656 . . . ?
Ti3 Ti3 O6 C72 122(3) 2_656 . . . ?
Ti3 Ti3 O12 Ti2 -121(3) 2_656 . . 2_656 ?
Ti3 Ti3 O13 Ti2 -22.0(11) 2_656 . . . ?
Ti3 Ti3 O13 Ti4 82.7(10) 2_656 . . . ?
Ti3 Ti3 O14 Ti4 -115.7(10) 2_656 . . . ?
Ti3 Ti4 O7 C83 72(4) . . . . ?
Ti3 Ti4 O8 Ti1 46(2) . . . . ?
Ti3 Ti4 O8 C97 -128(3) . . . . ?
Ti3 Ti4 O10 Ti1 -150.9(10) . . . . ?
Ti3 Ti4 O10 Ti2 -44.1(8) . . . . ?
Ti3 Ti4 O13 Ti2 102.5(14) . . . . ?
Ti3 Ti4 O15 C106 65(4) . . . . ?
Ti3 O5 C59 C51 155(6) . . . . ?
Ti3 O5 C59 C58 -10(11) . . . . ?
Ti3 O6 C72 C67 -60(6) . . . . ?
Ti3 O6 C72 C71 126(3) . . . . ?
O3 Ti1 O0AA C0AA -155(5) . . . . ?
O3 Ti1 Ti2 Ti3 141.1(12) . . . . ?
O3 Ti1 Ti2 Ti4 125.3(12) . . . . ?
O3 Ti1 Ti2 O4 7.3(17) . . . . ?
O3 Ti1 Ti2 O10 169.8(17) . . . . ?
O3 Ti1 Ti2 O11 -93.2(14) . . . . ?
O3 Ti1 Ti2 O12 -163.1(16) . . . 2_656 ?
O3 Ti1 Ti2 O13 106.0(14) . . . . ?
O3 Ti1 O2 C20 -101(3) . . . . ?
O3 Ti1 Ti4 Ti2 -30.1(7) . . . . ?
O3 Ti1 Ti4 Ti3 -44.8(7) . . . . ?
O3 Ti1 Ti4 O7 82.8(13) . . . . ?
O3 Ti1 Ti4 O8 114.2(14) . . . . ?
O3 Ti1 Ti4 O10 -78.8(14) . . . . ?
O3 Ti1 Ti4 O13 -11.2(10) . . . . ?
O3 Ti1 Ti4 O14 -94.6(12) . . . . ?
O3 Ti1 Ti4 O15 -174.9(11) . . . . ?
O3 Ti1 O8 Ti4 -65.1(12) . . . . ?
O3 Ti1 O8 C97 110(3) . . . . ?
O3 Ti1 O9 C103 -50(10) . . . . ?
O3 Ti1 O10 Ti2 -6.4(10) . . . . ?
O3 Ti1 O10 Ti4 93.6(12) . . . . ?
O3 Ti2 Ti3 Ti3 151.5(15) . . . 2_656 ?
O3 Ti2 Ti3 Ti4 36.9(15) . . . . ?
O3 Ti2 Ti3 O5 -112.1(16) . . . . ?
O3 Ti2 Ti3 O6 -5(2) . . . . ?
O3 Ti2 Ti3 O12 167.9(18) . . . 2_656 ?
O3 Ti2 Ti3 O12 145.4(16) . . . . ?
O3 Ti2 Ti3 O13 -7.0(18) . . . . ?
O3 Ti2 Ti3 O14 65.1(16) . . . . ?
O3 Ti2 Ti4 Ti1 34.1(8) . . . . ?
O3 Ti2 Ti4 Ti3 -160.9(8) . . . . ?
O3 Ti2 Ti4 O7 -86.0(14) . . . . ?
O3 Ti2 Ti4 O8 11.8(11) . . . . ?
O3 Ti2 Ti4 O10 73.9(13) . . . . ?
O3 Ti2 Ti4 O13 -114.7(15) . . . . ?
O3 Ti2 Ti4 O14 167.9(11) . . . . ?
O3 Ti2 Ti4 O15 96.2(15) . . . . ?
O3 Ti2 O4 C45 82(6) . . . . ?
O3 Ti2 O10 Ti1 7.1(12) . . . . ?
O3 Ti2 O10 Ti4 -102.4(12) . . . . ?
O3 Ti2 O13 Ti3 176.0(10) . . . . ?
O3 Ti2 O13 Ti4 70.5(13) . . . . ?
C5AA C4AA C102 C96 -95(5) . . . . ?
C5AA C6AA C7AA C3AA 33(19) . . . . ?
C5AA C6AA C7AA C8AA -97(15) . . . . ?
C5AA C6AA C7AA C9AA 156(12) . . . . ?
C5AA C6AA C7AA C2AA 58(7) . . . . ?
C5AA C6AA C7AA C8 -55(7) . . . . ?
C5AA C6AA C7AA C1AA -167(6) . . . . ?
C5AA C6AA C12 C13 -7(6) . . . . ?
Ti4 Ti1 O0AA C0AA 125(3) . . . . ?
Ti4 Ti1 Ti2 Ti3 15.8(3) . . . . ?
Ti4 Ti1 Ti2 O3 -125.3(12) . . . . ?
Ti4 Ti1 Ti2 O4 -118.0(13) . . . . ?
Ti4 Ti1 Ti2 O10 44.4(12) . . . . ?
Ti4 Ti1 Ti2 O11 141.5(8) . . . . ?
Ti4 Ti1 Ti2 O12 71.6(12) . . . 2_656 ?
Ti4 Ti1 Ti2 O13 -19.4(8) . . . . ?
Ti4 Ti1 O2 C20 -172(3) . . . . ?
Ti4 Ti1 O3 Ti2 43.0(9) . . . . ?
Ti4 Ti1 O3 C34 -139(3) . . . . ?
Ti4 Ti1 O8 C97 175(3) . . . . ?
Ti4 Ti1 O9 C103 26(10) . . . . ?
Ti4 Ti1 O10 Ti2 -100.0(15) . . . . ?
Ti4 Ti2 Ti3 Ti3 114.6(2) . . . 2_656 ?
Ti4 Ti2 Ti3 O5 -149.0(8) . . . . ?
Ti4 Ti2 Ti3 O6 -41.8(14) . . . . ?
Ti4 Ti2 Ti3 O12 131.0(11) . . . 2_656 ?
Ti4 Ti2 Ti3 O12 108.5(8) . . . . ?
Ti4 Ti2 Ti3 O13 -43.9(11) . . . . ?
Ti4 Ti2 Ti3 O14 28.3(7) . . . . ?
Ti4 Ti2 O3 Ti1 -45.7(9) . . . . ?
Ti4 Ti2 O3 C34 136(4) . . . . ?
Ti4 Ti2 O4 C45 -7(7) . . . . ?
Ti4 Ti2 O10 Ti1 109.5(14) . . . . ?
Ti4 Ti2 O13 Ti3 105.5(14) . . . . ?
Ti4 Ti3 O5 C59 150(8) . . . . ?
Ti4 Ti3 O6 C72 -128(3) . . . . ?
Ti4 Ti3 O12 Ti2 -45(3) . . . 2_656 ?
Ti4 Ti3 O12 Ti3 75.9(10) . . . 2_656 ?
Ti4 Ti3 O13 Ti2 -104.7(14) . . . . ?
Ti4 O7 C83 C78 -127(5) . . . . ?
Ti4 O7 C83 C82 60(5) . . . . ?
Ti4 O8 C97 C96 -111(4) . . . . ?
Ti4 O8 C97 C92 71(5) . . . . ?
Ti4 O15 C106 C107 170(3) . . . . ?
Ti4 O15 C106 C108 -13(7) . . . . ?
O4 Ti2 Ti3 Ti3 -113.5(9) . . . 2_656 ?
O4 Ti2 Ti3 Ti4 131.9(10) . . . . ?
O4 Ti2 Ti3 O5 -17.1(12) . . . . ?
O4 Ti2 Ti3 O6 90.1(17) . . . . ?
O4 Ti2 Ti3 O12 -97.1(14) . . . 2_656 ?
O4 Ti2 Ti3 O12 -119.6(12) . . . . ?
O4 Ti2 Ti3 O13 88.0(15) . . . . ?
O4 Ti2 Ti3 O14 160.2(12) . . . . ?
O4 Ti2 O3 Ti1 -174.6(13) . . . . ?
O4 Ti2 O3 C34 7(4) . . . . ?
O4 Ti2 Ti4 Ti1 122.8(12) . . . . ?
O4 Ti2 Ti4 Ti3 -72.3(12) . . . . ?
O4 Ti2 Ti4 O7 2.6(17) . . . . ?
O4 Ti2 Ti4 O8 100.4(14) . . . . ?
O4 Ti2 Ti4 O10 162.5(16) . . . . ?
O4 Ti2 Ti4 O13 -26.1(17) . . . . ?
O4 Ti2 Ti4 O14 -103.4(15) . . . . ?
O4 Ti2 Ti4 O15 -175.2(17) . . . . ?
O4 Ti2 O10 Ti1 53(5) . . . . ?
O4 Ti2 O10 Ti4 -57(5) . . . . ?
O4 Ti2 O13 Ti3 -94.5(13) . . . . ?
O4 Ti2 O13 Ti4 160.0(13) . . . . ?
C6AA C12 C13 C0AA -2(7) . . . . ?
C6AA C12 C13 C14 -179(4) . . . . ?
O5 Ti3 Ti4 Ti1 71.1(14) . . . . ?
O5 Ti3 Ti4 Ti2 55.6(14) . . . . ?
O5 Ti3 Ti4 O7 -70.4(17) . . . . ?
O5 Ti3 Ti4 O8 39(2) . . . . ?
O5 Ti3 Ti4 O10 90.5(16) . . . . ?
O5 Ti3 Ti4 O13 10.3(18) . . . . ?
O5 Ti3 Ti4 O14 -175.2(18) . . . . ?
O5 Ti3 Ti4 O15 -172.3(17) . . . . ?
O5 Ti3 O6 C72 14(4) . . . . ?
O5 Ti3 O12 Ti2 147(3) . . . 2_656 ?
O5 Ti3 O12 Ti3 -92.2(11) . . . 2_656 ?
O5 Ti3 O13 Ti2 81.9(13) . . . . ?
O5 Ti3 O13 Ti4 -173.4(11) . . . . ?
O5 Ti3 O14 Ti4 75(21) . . . . ?
C7AA C6AA C12 C13 178(4) . . . . ?
O6 Ti3 Ti4 Ti1 172.6(8) . . . . ?
O6 Ti3 Ti4 Ti2 157.1(8) . . . . ?
O6 Ti3 Ti4 O7 31.1(13) . . . . ?
O6 Ti3 Ti4 O8 140(2) . . . . ?
O6 Ti3 Ti4 O10 -168.0(11) . . . . ?
O6 Ti3 Ti4 O13 111.7(14) . . . . ?
O6 Ti3 Ti4 O14 -73.7(14) . . . . ?
O6 Ti3 Ti4 O15 -70.9(13) . . . . ?
O6 Ti3 O5 C59 49(8) . . . . ?
O6 Ti3 O12 Ti2 51(3) . . . 2_656 ?
O6 Ti3 O12 Ti3 171.7(10) . . . 2_656 ?
O6 Ti3 O13 Ti2 -178.7(11) . . . . ?
O6 Ti3 O13 Ti4 -74.1(13) . . . . ?
O6 Ti3 O14 Ti4 104.5(12) . . . . ?
O7 Ti4 O8 Ti1 155.9(13) . . . . ?
O7 Ti4 O8 C97 -18(3) . . . . ?
O7 Ti4 O10 Ti1 -48(4) . . . . ?
O7 Ti4 O10 Ti2 59(3) . . . . ?
O7 Ti4 O13 Ti2 -156.4(14) . . . . ?
O7 Ti4 O13 Ti3 101.1(14) . . . . ?
O7 Ti4 O14 Ti3 -82.9(13) . . . . ?
O7 Ti4 O15 C106 -37(3) . . . . ?
O8 Ti1 O0AA C0AA 88(3) . . . . ?
O8 Ti1 Ti2 Ti3 36.6(8) . . . . ?
O8 Ti1 Ti2 O3 -104.5(14) . . . . ?
O8 Ti1 Ti2 Ti4 20.8(8) . . . . ?
O8 Ti1 Ti2 O4 -97.2(15) . . . . ?
O8 Ti1 Ti2 O10 65.3(14) . . . . ?
O8 Ti1 Ti2 O11 162.3(11) . . . . ?
O8 Ti1 Ti2 O12 92.4(14) . . . 2_656 ?
O8 Ti1 Ti2 O13 1.4(11) . . . . ?
O8 Ti1 O2 C20 169(5) . . . . ?
O8 Ti1 O3 Ti2 77.0(12) . . . . ?
O8 Ti1 O3 C34 -105(3) . . . . ?
O8 Ti1 Ti4 Ti2 -144.2(12) . . . . ?
O8 Ti1 Ti4 Ti3 -159.0(12) . . . . ?
O8 Ti1 Ti4 O7 -31.4(16) . . . . ?
O8 Ti1 Ti4 O10 167.0(17) . . . . ?
O8 Ti1 Ti4 O13 -125.4(14) . . . . ?
O8 Ti1 Ti4 O14 151.2(16) . . . . ?
O8 Ti1 Ti4 O15 70.9(15) . . . . ?
O8 Ti1 O9 C103 46(10) . . . . ?
O8 Ti1 O10 Ti2 -108.2(12) . . . . ?
O8 Ti1 O10 Ti4 -8.2(11) . . . . ?
O8 Ti4 O7 C83 -84(4) . . . . ?
O8 Ti4 O10 Ti1 8.6(11) . . . . ?
O8 Ti4 O10 Ti2 115.4(12) . . . . ?
O8 Ti4 O13 Ti2 -64.0(15) . . . . ?
O8 Ti4 O13 Ti3 -166.6(11) . . . . ?
O8 Ti4 O14 Ti3 144(2) . . . . ?
O8 Ti4 O15 C106 -128(3) . . . . ?
O9 Ti1 O0AA C0AA -3(3) . . . . ?
O9 Ti1 Ti2 Ti3 126.3(11) . . . . ?
O9 Ti1 Ti2 O3 -14.8(15) . . . . ?
O9 Ti1 Ti2 Ti4 110.6(11) . . . . ?
O9 Ti1 Ti2 O4 -7.5(17) . . . . ?
O9 Ti1 Ti2 O10 155.0(16) . . . . ?
O9 Ti1 Ti2 O11 -108.0(13) . . . . ?
O9 Ti1 Ti2 O12 -177.9(16) . . . 2_656 ?
O9 Ti1 Ti2 O13 91.2(14) . . . . ?
O9 Ti1 O2 C20 -16(3) . . . . ?
O9 Ti1 O3 Ti2 167.6(13) . . . . ?
O9 Ti1 O3 C34 -14(3) . . . . ?
O9 Ti1 Ti4 Ti2 -109.5(11) . . . . ?
O9 Ti1 Ti4 Ti3 -124.2(11) . . . . ?
O9 Ti1 Ti4 O7 3.3(16) . . . . ?
O9 Ti1 Ti4 O8 34.8(16) . . . . ?
O9 Ti1 Ti4 O10 -158.2(17) . . . . ?
O9 Ti1 Ti4 O13 -90.6(14) . . . . ?
O9 Ti1 Ti4 O14 -174.0(15) . . . . ?
O9 Ti1 Ti4 O15 105.7(14) . . . . ?
O9 Ti1 O8 Ti4 -151.5(13) . . . . ?
O9 Ti1 O8 C97 23(3) . . . . ?
O9 Ti1 O10 Ti2 -55(3) . . . . ?
O9 Ti1 O10 Ti4 45(3) . . . . ?
O9 C103 C104 C105 59(9) . . . . ?
O10 Ti1 O0AA C0AA 161(3) . . . . ?
O10 Ti1 Ti2 Ti3 -28.7(12) . . . . ?
O10 Ti1 Ti2 O3 -169.8(17) . . . . ?
O10 Ti1 Ti2 Ti4 -44.4(12) . . . . ?
O10 Ti1 Ti2 O4 -162.4(17) . . . . ?
O10 Ti1 Ti2 O11 97.0(14) . . . . ?
O10 Ti1 Ti2 O12 27.1(16) . . . 2_656 ?
O10 Ti1 Ti2 O13 -63.8(14) . . . . ?
O10 Ti1 O2 C20 -176(3) . . . . ?
O10 Ti1 O3 Ti2 6.6(11) . . . . ?
O10 Ti1 O3 C34 -175(3) . . . . ?
O10 Ti1 Ti4 Ti2 48.7(12) . . . . ?
O10 Ti1 Ti4 Ti3 34.0(12) . . . . ?
O10 Ti1 Ti4 O7 161.6(16) . . . . ?
O10 Ti1 Ti4 O8 -167.0(17) . . . . ?
O10 Ti1 Ti4 O13 67.6(14) . . . . ?
O10 Ti1 Ti4 O14 -15.8(16) . . . . ?
O10 Ti1 Ti4 O15 -96.1(15) . . . . ?
O10 Ti1 O8 Ti4 7.9(10) . . . . ?
O10 Ti1 O8 C97 -177(3) . . . . ?
O10 Ti1 O9 C103 -4(11) . . . . ?
O10 Ti2 Ti3 Ti3 82.4(7) . . . 2_656 ?
O10 Ti2 Ti3 Ti4 -32.2(7) . . . . ?
O10 Ti2 Ti3 O5 178.9(11) . . . . ?
O10 Ti2 Ti3 O6 -74.0(16) . . . . ?
O10 Ti2 Ti3 O12 98.8(13) . . . 2_656 ?
O10 Ti2 Ti3 O12 76.3(11) . . . . ?
O10 Ti2 Ti3 O13 -76.1(13) . . . . ?
O10 Ti2 Ti3 O14 -3.9(10) . . . . ?
O10 Ti2 O3 Ti1 -6.2(10) . . . . ?
O10 Ti2 O3 C34 176(4) . . . . ?
O10 Ti2 Ti4 Ti1 -39.7(11) . . . . ?
O10 Ti2 Ti4 Ti3 125.2(11) . . . . ?
O10 Ti2 Ti4 O7 -159.9(16) . . . . ?
O10 Ti2 Ti4 O8 -62.1(13) . . . . ?
O10 Ti2 Ti4 O13 171.4(16) . . . . ?
O10 Ti2 Ti4 O14 94.1(14) . . . . ?
O10 Ti2 Ti4 O15 22.3(16) . . . . ?
O10 Ti2 O4 C45 37(9) . . . . ?
O10 Ti2 O13 Ti3 99.9(12) . . . . ?
O10 Ti2 O13 Ti4 -5.7(11) . . . . ?
O10 Ti4 O7 C83 -30(6) . . . . ?
O10 Ti4 O8 Ti1 -7.9(11) . . . . ?
O10 Ti4 O8 C97 178(3) . . . . ?
O10 Ti4 O13 Ti2 6.1(12) . . . . ?
O10 Ti4 O13 Ti3 -96.5(12) . . . . ?
O10 Ti4 O14 Ti3 85.6(11) . . . . ?
O10 Ti4 O15 C106 157(3) . . . . ?
O11 Ti2 Ti3 Ti3 0.8(9) . . . 2_656 ?
O11 Ti2 Ti3 Ti4 -113.8(9) . . . . ?
O11 Ti2 Ti3 O5 97.3(12) . . . . ?
O11 Ti2 Ti3 O6 -155.6(16) . . . . ?
O11 Ti2 Ti3 O12 -5.3(12) . . . . ?
O11 Ti2 Ti3 O12 17.3(13) . . . 2_656 ?
O11 Ti2 Ti3 O13 -157.6(15) . . . . ?
O11 Ti2 Ti3 O14 -85.5(11) . . . . ?
O11 Ti2 O3 Ti1 78.9(11) . . . . ?
O11 Ti2 O3 C34 -99(4) . . . . ?
O11 Ti2 Ti4 Ti1 -47.3(9) . . . . ?
O11 Ti2 Ti4 Ti3 117.6(9) . . . . ?
O11 Ti2 Ti4 O7 -167.5(14) . . . . ?
O11 Ti2 Ti4 O8 -69.7(12) . . . . ?
O11 Ti2 Ti4 O10 -7.6(13) . . . . ?
O11 Ti2 Ti4 O13 163.8(15) . . . . ?
O11 Ti2 Ti4 O14 86.5(12) . . . . ?
O11 Ti2 Ti4 O15 14.7(16) . . . . ?
O11 Ti2 O4 C45 165(6) . . . . ?
O11 Ti2 O10 Ti1 -76.8(12) . . . . ?
O11 Ti2 O10 Ti4 173.7(11) . . . . ?
O11 Ti2 O13 Ti3 63(3) . . . . ?
O11 Ti2 O13 Ti4 -42(4) . . . . ?
O12 Ti2 Ti3 Ti3 -16.4(10) 2_656 . . 2_656 ?
O12 Ti2 Ti3 Ti4 -131.0(11) 2_656 . . . ?
O12 Ti2 Ti3 O5 80.0(13) 2_656 . . . ?
O12 Ti2 Ti3 O6 -172.8(18) 2_656 . . . ?
O12 Ti2 Ti3 O12 -22.5(6) 2_656 . . . ?
O12 Ti2 Ti3 O13 -174.9(16) 2_656 . . . ?
O12 Ti2 Ti3 O14 -102.8(12) 2_656 . . . ?
O12 Ti2 O3 Ti1 65(5) 2_656 . . . ?
O12 Ti2 O3 C34 -113(5) 2_656 . . . ?
O12 Ti2 Ti4 Ti1 -132.4(8) 2_656 . . . ?
O12 Ti2 Ti4 Ti3 32.5(8) 2_656 . . . ?
O12 Ti2 Ti4 O7 107.5(14) 2_656 . . . ?
O12 Ti2 Ti4 O8 -154.8(11) 2_656 . . . ?
O12 Ti2 Ti4 O10 -92.7(13) 2_656 . . . ?
O12 Ti2 Ti4 O13 78.7(15) 2_656 . . . ?
O12 Ti2 Ti4 O14 1.4(12) 2_656 . . . ?
O12 Ti2 Ti4 O15 -70.4(15) 2_656 . . . ?
O12 Ti2 O4 C45 -110(6) 2_656 . . . ?
O12 Ti2 O10 Ti1 -159.2(12) 2_656 . . . ?
O12 Ti2 O10 Ti4 91.3(12) 2_656 . . . ?
O12 Ti2 O13 Ti3 3.6(11) 2_656 . . . ?
O12 Ti2 O13 Ti4 -101.9(12) 2_656 . . . ?
O12 Ti3 Ti4 Ti1 -11.7(7) 2_656 . . . ?
O12 Ti3 Ti4 Ti1 -89.9(10) . . . . ?
O12 Ti3 Ti4 Ti2 -27.1(7) 2_656 . . . ?
O12 Ti3 Ti4 Ti2 -105.3(9) . . . . ?
O12 Ti3 Ti4 O7 -153.1(12) 2_656 . . . ?
O12 Ti3 Ti4 O7 128.7(14) . . . . ?
O12 Ti3 Ti4 O8 -44(2) 2_656 . . . ?
O12 Ti3 Ti4 O8 -122(2) . . . . ?
O12 Ti3 Ti4 O10 -70.4(12) . . . . ?
O12 Ti3 Ti4 O10 7.8(10) 2_656 . . . ?
O12 Ti3 Ti4 O13 -150.7(15) . . . . ?
O12 Ti3 Ti4 O13 -72.5(13) 2_656 . . . ?
O12 Ti3 Ti4 O14 102.0(13) 2_656 . . . ?
O12 Ti3 Ti4 O14 23.8(15) . . . . ?
O12 Ti3 Ti4 O15 104.9(13) 2_656 . . . ?
O12 Ti3 Ti4 O15 26.7(14) . . . . ?
O12 Ti3 O5 C59 -129(8) 2_656 . . . ?
O12 Ti3 O5 C59 -47(8) . . . . ?
O12 Ti3 O6 C72 114(3) . . . . ?
O12 Ti3 O6 C72 161(13) 2_656 . . . ?
O12 Ti3 O12 Ti2 -126(3) 2_656 . . 2_656 ?
O12 Ti3 O12 Ti3 -4.9(13) 2_656 . . 2_656 ?
O12 Ti3 O13 Ti2 -51(2) . . . . ?
O12 Ti3 O13 Ti2 -3.2(10) 2_656 . . . ?
O12 Ti3 O13 Ti4 101.5(12) 2_656 . . . ?
O12 Ti3 O13 Ti4 54(2) . . . . ?
O12 Ti3 O14 Ti4 -78.0(12) 2_656 . . . ?
O12 Ti3 O14 Ti4 -159.0(13) . . . . ?
C12 C6AA C7AA C3AA -153(18) . . . . ?
C12 C6AA C7AA C8AA 77(15) . . . . ?
C12 C6AA C7AA C9AA -29(13) . . . . ?
C12 C6AA C7AA C2AA -128(6) . . . . ?
C12 C6AA C7AA C8 120(6) . . . . ?
C12 C6AA C7AA C1AA 8(7) . . . . ?
C12 C13 C14 C15 96(5) . . . . ?
O13 Ti2 Ti3 Ti3 158.5(11) . . . 2_656 ?
O13 Ti2 Ti3 Ti4 43.9(11) . . . . ?
O13 Ti2 Ti3 O5 -105.1(14) . . . . ?
O13 Ti2 Ti3 O6 2.1(18) . . . . ?
O13 Ti2 Ti3 O12 152.4(14) . . . . ?
O13 Ti2 Ti3 O12 174.9(16) . . . 2_656 ?
O13 Ti2 Ti3 O14 72.1(13) . . . . ?
O13 Ti2 O3 Ti1 -82.7(12) . . . . ?
O13 Ti2 O3 C34 99(4) . . . . ?
O13 Ti2 Ti4 Ti1 148.9(13) . . . . ?
O13 Ti2 Ti4 Ti3 -46.2(12) . . . . ?
O13 Ti2 Ti4 O7 28.7(16) . . . . ?
O13 Ti2 Ti4 O8 126.5(15) . . . . ?
O13 Ti2 Ti4 O10 -171.4(16) . . . . ?
O13 Ti2 Ti4 O14 -77.3(15) . . . . ?
O13 Ti2 Ti4 O15 -149.1(18) . . . . ?
O13 Ti2 O4 C45 -23(6) . . . . ?
O13 Ti2 O10 Ti1 115.1(13) . . . . ?
O13 Ti2 O10 Ti4 5.6(11) . . . . ?
O13 Ti3 Ti4 Ti1 60.8(12) . . . . ?
O13 Ti3 Ti4 Ti2 45.4(12) . . . . ?
O13 Ti3 Ti4 O7 -80.6(16) . . . . ?
O13 Ti3 Ti4 O8 28(2) . . . . ?
O13 Ti3 Ti4 O10 80.3(14) . . . . ?
O13 Ti3 Ti4 O14 174.5(17) . . . . ?
O13 Ti3 Ti4 O15 177.4(16) . . . . ?
O13 Ti3 O5 C59 156(8) . . . . ?
O13 Ti3 O6 C72 -92(3) . . . . ?
O13 Ti3 O12 Ti2 -79(4) . . . 2_656 ?
O13 Ti3 O12 Ti3 42(2) . . . 2_656 ?
O13 Ti3 O14 Ti4 -3.5(11) . . . . ?
O13 Ti4 O7 C83 33(4) . . . . ?
O13 Ti4 O8 Ti1 65.9(14) . . . . ?
O13 Ti4 O8 C97 -108(3) . . . . ?
O13 Ti4 O10 Ti1 -112.2(13) . . . . ?
O13 Ti4 O10 Ti2 -5.4(10) . . . . ?
O13 Ti4 O14 Ti3 3.5(11) . . . . ?
O13 Ti4 O15 C106 69(5) . . . . ?
C13 C0AA C4AA C5AA -11(7) . . . . ?
C13 C0AA C4AA C102 173(4) . . . . ?
C13 C14 C15 C16 -78(5) . . . . ?
C13 C14 C15 C20 101(5) . . . . ?
O14 Ti3 Ti4 Ti1 -113.7(12) . . . . ?
O14 Ti3 Ti4 Ti2 -129.1(12) . . . . ?
O14 Ti3 Ti4 O7 104.9(16) . . . . ?
O14 Ti3 Ti4 O8 -146(2) . . . . ?
O14 Ti3 Ti4 O10 -94.2(14) . . . . ?
O14 Ti3 Ti4 O13 -174.5(17) . . . . ?
O14 Ti3 Ti4 O15 2.9(15) . . . . ?
O14 Ti3 O5 C59 79(23) . . . . ?
O14 Ti3 O6 C72 -164(4) . . . . ?
O14 Ti3 O12 Ti2 -31(3) . . . 2_656 ?
O14 Ti3 O12 Ti3 90.3(10) . . . 2_656 ?
O14 Ti3 O13 Ti2 -101.2(12) . . . . ?
O14 Ti3 O13 Ti4 3.4(11) . . . . ?
O14 Ti4 O7 C83 113(4) . . . . ?
O14 Ti4 O8 Ti1 -69(3) . . . . ?
O14 Ti4 O8 C97 116(4) . . . . ?
O14 Ti4 O10 Ti1 167.4(13) . . . . ?
O14 Ti4 O10 Ti2 -85.8(11) . . . . ?
O14 Ti4 O13 Ti2 98.8(13) . . . . ?
O14 Ti4 O13 Ti3 -3.7(11) . . . . ?
O14 Ti4 O15 C106 67(3) . . . . ?
C14 C15 C16 C17 -175(4) . . . . ?
C14 C15 C20 O2 -5(6) . . . . ?
C14 C15 C20 C19 -178(4) . . . . ?
O15 Ti4 O7 C83 -166(4) . . . . ?
O15 Ti4 O8 Ti1 -107.5(13) . . . . ?
O15 Ti4 O8 C97 78(3) . . . . ?
O15 Ti4 O10 Ti1 87.6(13) . . . . ?
O15 Ti4 O10 Ti2 -165.6(11) . . . . ?
O15 Ti4 O13 Ti2 96(4) . . . . ?
O15 Ti4 O13 Ti3 -7(4) . . . . ?
O15 Ti4 O14 Ti3 -177.5(13) . . . . ?
C15 C16 C17 C18 -5(7) . . . . ?
C15 C16 C17 C21 -177(6) . . . . ?
C16 C15 C20 O2 174(3) . . . . ?
C16 C15 C20 C19 1(6) . . . . ?
C16 C17 C18 C19 -1(6) . . . . ?
C16 C17 C21 C22 -8(10) . . . . ?
C16 C17 C21 C24 121(6) . . . . ?
C16 C17 C21 C23 -107(6) . . . . ?
C17 C18 C19 C20 9(7) . . . . ?
C17 C18 C19 C28 178(4) . . . . ?
C18 C17 C21 C22 179(6) . . . . ?
C18 C17 C21 C24 -51(7) . . . . ?
C18 C17 C21 C23 81(6) . . . . ?
C18 C19 C20 O2 179(4) . . . . ?
C18 C19 C20 C15 -9(7) . . . . ?
C18 C19 C28 C29 93(5) . . . . ?
C19 C28 C29 C30 -88(6) . . . . ?
C19 C28 C29 C34 86(7) . . . . ?
C20 C15 C16 C17 6(6) . . . . ?
C20 C19 C28 C29 -98(6) . . . . ?
C21 C17 C18 C19 172(5) . . . . ?
C28 C19 C20 O2 11(6) . . . . ?
C28 C19 C20 C15 -176(4) . . . . ?
C28 C29 C30 C31 -171(5) . . . . ?
C28 C29 C34 O3 -8(8) . . . . ?
C28 C29 C34 C33 170(5) . . . . ?
C29 C30 C31 C32 -7(8) . . . . ?
C29 C30 C31 C35 176(7) . . . . ?
C30 C29 C34 O3 167(4) . . . . ?
C30 C29 C34 C33 -16(8) . . . . ?
C30 C31 C32 C33 2(9) . . . . ?
C30 C31 C35 C37 51(10) . . . . ?
C30 C31 C35 C38 -70(9) . . . . ?
C30 C31 C35 C36 -176(7) . . . . ?
C31 C32 C33 C34 -4(9) . . . . ?
C31 C32 C33 C39 164(6) . . . . ?
C32 C31 C35 C37 -126(7) . . . . ?
C32 C31 C35 C38 113(8) . . . . ?
C32 C31 C35 C36 7(11) . . . . ?
C32 C33 C34 O3 -171(4) . . . . ?
C32 C33 C34 C29 12(7) . . . . ?
C32 C33 C39 C40 -81(5) . . . . ?
C33 C39 C40 C41 106(4) . . . . ?
C33 C39 C40 C45 -74(5) . . . . ?
C34 C29 C30 C31 14(8) . . . . ?
C34 C33 C39 C40 85(6) . . . . ?
C35 C31 C32 C33 179(7) . . . . ?
C39 C33 C34 O3 22(7) . . . . ?
C39 C33 C34 C29 -155(5) . . . . ?
C39 C40 C41 C42 178(4) . . . . ?
C39 C40 C45 O4 3(6) . . . . ?
C39 C40 C45 C44 -168(4) . . . . ?
C40 C41 C42 C43 -5(8) . . . . ?
C40 C41 C42 C46 172(4) . . . . ?
C41 C40 C45 O4 -177(4) . . . . ?
C41 C40 C45 C44 12(7) . . . . ?
C41 C42 C43 C44 1(9) . . . . ?
C41 C42 C46 C48 -74(6) . . . . ?
C41 C42 C46 C47 44(6) . . . . ?
C41 C42 C46 C49 158(5) . . . . ?
C42 C43 C44 C45 8(7) . . . . ?
C42 C43 C44 C50 -175(5) . . . . ?
C43 C42 C46 C48 104(6) . . . . ?
C43 C42 C46 C47 -139(6) . . . . ?
C43 C42 C46 C49 -25(7) . . . . ?
C43 C44 C45 O4 174(4) . . . . ?
C43 C44 C45 C40 -15(6) . . . . ?
C43 C44 C50 C51 58(5) . . . . ?
C44 C50 C51 C52 -67(7) . . . . ?
C44 C50 C51 C53 -104(6) . . . . ?
C44 C50 C51 C59 84(4) . . . . ?
C45 C40 C41 C42 -2(7) . . . . ?
C45 C44 C50 C51 -125(4) . . . . ?
C46 C42 C43 C44 -176(4) . . . . ?
C50 C44 C45 O4 -3(5) . . . . ?
C50 C44 C45 C40 168(4) . . . . ?
C50 C51 C52 C54 -177(8) . . . . ?
C50 C51 C53 C55 -167(8) . . . . ?
C50 C51 C59 O5 2(6) . . . . ?
C50 C51 C59 C58 169(4) . . . . ?
C51 C52 C54 C56 -28(14) . . . . ?
C51 C52 C54 C61 178(7) . . . . ?
C51 C53 C55 C57 -3(15) . . . . ?
C51 C53 C55 C60 -165(7) . . . . ?
C52 C51 C53 C55 84(16) . . . . ?
C52 C51 C59 O5 159(5) . . . . ?
C52 C51 C59 C58 -34(6) . . . . ?
C52 C54 C56 C58 23(12) . . . . ?
C52 C54 C61 C62 113(11) . . . . ?
C53 C51 C52 C54 -82(16) . . . . ?
C53 C51 C59 O5 -171(6) . . . . ?
C53 C51 C59 C58 -4(7) . . . . ?
C53 C55 C57 C58 1(15) . . . . ?
C53 C55 C60 C65 -84(9) . . . . ?
C54 C56 C58 C57 52(11) . . . . ?
C54 C56 C58 C59 -30(9) . . . . ?
C54 C56 C58 C66 -177(5) . . . . ?
C55 C57 C58 C56 -117(17) . . . . ?
C55 C57 C58 C59 -1(11) . . . . ?
C55 C57 C58 C66 178(7) . . . . ?
C56 C54 C61 C62 -44(9) . . . . ?
C56 C58 C59 O5 -155(6) . . . . ?
C56 C58 C59 C51 38(7) . . . . ?
C56 C58 C66 C67 75(6) . . . . ?
C57 C55 C60 C65 115(9) . . . . ?
C57 C58 C59 O5 169(5) . . . . ?
C57 C58 C59 C51 2(6) . . . . ?
C57 C58 C66 C67 105(7) . . . . ?
C58 C66 C67 C68 -81(6) . . . . ?
C58 C66 C67 C72 101(5) . . . . ?
C59 C51 C52 C54 33(11) . . . . ?
C59 C51 C53 C55 4(12) . . . . ?
C59 C58 C66 C67 -75(5) . . . . ?
C61 C54 C56 C58 -178(6) . . . . ?
C60 C55 C57 C58 161(7) . . . . ?
C66 C58 C59 O5 -10(6) . . . . ?
C66 C58 C59 C51 -177(4) . . . . ?
C66 C67 C68 C69 -177(4) . . . . ?
C66 C67 C72 O6 4(6) . . . . ?
C66 C67 C72 C71 178(4) . . . . ?
C67 C68 C69 C70 -4(8) . . . . ?
C67 C68 C69 C73 -174(5) . . . . ?
C68 C67 C72 O6 -174(4) . . . . ?
C68 C67 C72 C71 -1(7) . . . . ?
C68 C69 C70 C71 5(8) . . . . ?
C68 C69 C73 C75 121(5) . . . . ?
C68 C69 C73 C76 -6(7) . . . . ?
C68 C69 C73 C74 -119(5) . . . . ?
C69 C70 C71 C72 -3(7) . . . . ?
C69 C70 C71 C77 174(5) . . . . ?
C70 C69 C73 C75 -50(7) . . . . ?
C70 C69 C73 C76 -177(5) . . . . ?
C70 C69 C73 C74 70(7) . . . . ?
C70 C71 C72 O6 176(4) . . . . ?
C70 C71 C72 C67 1(6) . . . . ?
C70 C71 C77 C78 80(5) . . . . ?
C71 C77 C78 C79 -59(6) . . . . ?
C71 C77 C78 C83 116(5) . . . . ?
C72 C67 C68 C69 2(7) . . . . ?
C72 C71 C77 C78 -103(5) . . . . ?
C73 C69 C70 C71 175(4) . . . . ?
C77 C71 C72 O6 -2(6) . . . . ?
C77 C71 C72 C67 -176(4) . . . . ?
C77 C78 C79 C80 -178(5) . . . . ?
C77 C78 C83 O7 8(6) . . . . ?
C77 C78 C83 C82 -179(4) . . . . ?
C78 C79 C80 C81 -3(10) . . . . ?
C78 C79 C80 C84 167(6) . . . . ?
C79 C78 C83 O7 -178(4) . . . . ?
C79 C78 C83 C82 -5(7) . . . . ?
C79 C80 C81 C82 -4(9) . . . . ?
C79 C80 C84 C89 -115(6) . . . . ?
C79 C80 C84 C87 129(6) . . . . ?
C79 C80 C84 C85 7(7) . . . . ?
C79 C80 C84 C85A 8(8) . . . . ?
C79 C80 C84 C87A 128(6) . . . . ?
C79 C80 C84 C89A -116(6) . . . . ?
C80 C81 C82 C83 6(9) . . . . ?
C80 C81 C82 C91 -172(6) . . . . ?
C81 C80 C84 C89 55(7) . . . . ?
C81 C80 C84 C87 -62(7) . . . . ?
C81 C80 C84 C85 177(6) . . . . ?
C81 C80 C84 C85A 177(6) . . . . ?
C81 C80 C84 C87A -62(7) . . . . ?
C81 C80 C84 C89A 54(7) . . . . ?
C81 C82 C83 O7 171(4) . . . . ?
C81 C82 C83 C78 -2(7) . . . . ?
C81 C82 C91 C92 -108(5) . . . . ?
C82 C91 C92 C93 81(5) . . . . ?
C82 C91 C92 C97 -100(4) . . . . ?
C83 C78 C79 C80 7(9) . . . . ?
C83 C82 C91 C92 75(5) . . . . ?
C84 C80 C81 C82 -174(6) . . . . ?
C91 C82 C83 O7 -11(6) . . . . ?
C91 C82 C83 C78 176(4) . . . . ?
C91 C92 C97 O8 -2(6) . . . . ?
C91 C92 C97 C96 -179(4) . . . . ?
C93 C94 C95 C96 -11(6) . . . . ?
C93 C94 C98 C100 -122(4) . . . . ?
C93 C94 C98 C101 124(4) . . . . ?
C93 C94 C98 C99 9(6) . . . . ?
C93 C92 C97 O8 177(4) . . . . ?
C93 C92 C97 C96 -1(7) . . . . ?
C94 C93 C92 C91 172(4) . . . . ?
C94 C93 C92 C97 -7(7) . . . . ?
C94 C95 C96 C102 -178(4) . . . . ?
C94 C95 C96 C97 4(6) . . . . ?
C95 C94 C98 C100 51(5) . . . . ?
C95 C94 C98 C101 -63(5) . . . . ?
C95 C94 C98 C99 -179(5) . . . . ?
C95 C96 C102 C4AA 87(5) . . . . ?
C95 C96 C97 O8 -175(3) . . . . ?
C95 C96 C97 C92 2(6) . . . . ?
C102 C4AA C5AA C6AA 177(4) . . . . ?
C102 C96 C97 O8 6(7) . . . . ?
C102 C96 C97 C92 -176(4) . . . . ?
C92 C93 C94 C95 13(7) . . . . ?
C92 C93 C94 C98 -175(4) . . . . ?
C97 C96 C102 C4AA -95(6) . . . . ?
C98 C94 C95 C96 177(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted upon a loop using paratone oil.'
_olex2_submission_original_sample_id TiTBC8
_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_final
_database_code_depnum_ccdc_archive 'CCDC 1447634'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-12 downloaded from the CCDC.
;
_audit_creation_date             2015-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        Ti4TBC[8](OC3H7)4(THF)2
_chemical_formula_moiety         'C120 H176 O18 Ti4, 4(C4 H8 O)'
_chemical_formula_sum            'C140 H216 O23 Ti4'
_chemical_formula_weight         2458.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   14.496(2)
_cell_length_b                   16.122(2)
_cell_length_c                   17.367(3)
_cell_angle_alpha                77.940(9)
_cell_angle_beta                 70.572(8)
_cell_angle_gamma                63.959(8)
_cell_volume                     3429.5(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.9274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Brucker-SADABS
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1239
_diffrn_reflns_av_unetI/netI     0.1844
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37038
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.25
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_reflns_number_gt                4827
_reflns_number_total             9666
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.489
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         9666
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.0921
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1278P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2501
_refine_special_details          
'Areas of diffuse electron density, associated with badly disordered solvent of crystallisation, could not be modelled appropriately and were removed using the routine SQUEEZE. This markedly improved the agreement indices.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O100) = Uanis(C103) = Uanis(C102) = Uanis(C101) = Uanis(C100)
Uanis(C109) = Uanis(C108) = Uanis(C107) = Uanis(C106) = Uanis(O102)
Uanis(C16) = Uanis(C17) = Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(C15)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B), C33(H33A,H33B), C44(H44A,H44B), C45(H45A,
 H45B), C46(H46A,H46B), C48(H48A,H48B), C49(H49A,H49B), C51(H51A,H51B),
 C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
  C58(H58A,H58B), C59(H59A,H59B), C100(H10D,H10E), C101(H10F,H10G), C102(H10H,
 H10I), C103(H10J,H10K), C106(H10L,H10M), C107(H10N,H10O), C108(H10P,H10Q),
 C109(H10R,H10S)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C15(H15), C24(H24), C26(H26), C35(H35), C37(H37)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C),
 C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ti1 Ti 1.15592(10) 0.51117(8) 0.22554(7) 0.0203(4) Uani 1 d . . .
O1 O 1.1747(4) 0.3987(3) 0.2830(2) 0.0204(12) Uani 1 d . . .
C1 C 1.1796(5) 0.3118(5) 0.3095(4) 0.0196(17) Uani 1 d . . .
Ti2 Ti 0.97472(10) 0.71619(8) 0.28216(7) 0.0202(4) Uani 1 d . . .
O2 O 1.1373(4) 0.4924(3) 0.1316(3) 0.0227(12) Uani 1 d . . .
C2 C 1.1713(5) 0.2794(5) 0.3911(4) 0.0186(17) Uani 1 d . . .
O3 O 0.8949(4) 0.7151(3) 0.2223(3) 0.0242(12) Uani 1 d . . .
C3 C 1.1747(6) 0.1893(5) 0.4133(4) 0.0229(18) Uani 1 d . . .
H3 H 1.1693 0.1660 0.4689 0.027 Uiso 1 calc . . R
O4 O 0.8661(4) 0.7459(3) 0.3817(3) 0.0215(12) Uani 1 d . . .
C4 C 1.1856(6) 0.1326(4) 0.3577(4) 0.0212(18) Uani 1 d . . .
O5 O 1.2918(4) 0.4992(3) 0.2043(3) 0.0254(12) Uani 1 d . . .
C5 C 1.1981(5) 0.1669(5) 0.2754(4) 0.0198(17) Uani 1 d . . .
H5 H 1.2074 0.1290 0.2359 0.024 Uiso 1 calc . . R
O6 O 1.1140(4) 0.6478(3) 0.2017(3) 0.0214(12) Uani 1 d . . .
C6 C 1.1973(5) 0.2549(5) 0.2500(4) 0.0203(17) Uani 1 d . . .
O7 O 1.0273(4) 0.5721(3) 0.3129(3) 0.0235(12) Uani 1 d . . .
C7 C 1.1823(7) 0.0365(5) 0.3812(4) 0.033(2) Uani 1 d . . .
O8 O 1.0805(4) 0.7059(3) 0.3541(3) 0.0259(12) Uani 1 d . . .
C8 C 1.0888(7) 0.0359(6) 0.3574(5) 0.050(3) Uani 1 d . . .
H8A H 1.0209 0.0766 0.3917 0.075 Uiso 1 calc . . GR
H8B H 1.0922 -0.0273 0.3657 0.075 Uiso 1 calc . . GR
H8C H 1.0941 0.0581 0.2997 0.075 Uiso 1 calc . . GR
O9 O 0.9781(4) 0.8281(3) 0.2452(3) 0.0262(12) Uani 1 d . . .
C9 C 1.1649(7) 0.0085(5) 0.4735(4) 0.036(2) Uani 1 d . . .
H9A H 1.2302 -0.0060 0.4885 0.054 Uiso 1 calc . . GR
H9B H 1.1477 -0.0460 0.4866 0.054 Uiso 1 calc . . GR
H9C H 1.1059 0.0598 0.5043 0.054 Uiso 1 calc . . GR
C10 C 1.2877(7) -0.0380(5) 0.3354(5) 0.044(2) Uani 1 d . . .
H10A H 1.2937 -0.0284 0.2766 0.066 Uiso 1 calc . . GR
H10B H 1.2880 -0.0996 0.3558 0.066 Uiso 1 calc . . GR
H10C H 1.3482 -0.0334 0.3449 0.066 Uiso 1 calc . . GR
C11 C 1.2034(6) 0.2936(5) 0.1632(4) 0.0231(18) Uani 1 d . . .
H11A H 1.2353 0.2420 0.1274 0.028 Uiso 1 calc . . R
H11B H 1.2511 0.3271 0.1465 0.028 Uiso 1 calc . . R
C12 C 1.0942(6) 0.3597(5) 0.1506(4) 0.0243(7) Uani 1 d . . .
C13 C 1.0177(6) 0.3264(5) 0.1589(4) 0.0243(7) Uani 1 d . . .
H13 H 1.0350 0.2621 0.1728 0.029 Uiso 1 calc . . R
C14 C 0.9181(6) 0.3816(5) 0.1481(4) 0.0243(7) Uani 1 d . . .
C15 C 0.8975(6) 0.4740(5) 0.1238(4) 0.0243(7) Uani 1 d . . .
H15 H 0.8307 0.5129 0.1132 0.029 Uiso 1 calc . . R
C16 C 0.9702(6) 0.5123(5) 0.1143(4) 0.0243(7) Uani 1 d . . .
C17 C 1.0669(6) 0.4553(5) 0.1322(4) 0.0243(7) Uani 1 d . . .
C18 C 0.8314(7) 0.3445(6) 0.1608(5) 0.038(2) Uani 1 d . . .
C19 C 0.7236(8) 0.4091(7) 0.2193(6) 0.073(3) Uani 1 d . . .
H19A H 0.6668 0.3888 0.2251 0.109 Uiso 1 calc . . GR
H19B H 0.7035 0.4733 0.1958 0.109 Uiso 1 calc . . GR
H19C H 0.7337 0.4051 0.2732 0.109 Uiso 1 calc . . GR
C20 C 0.8558(8) 0.2521(7) 0.2021(7) 0.084(4) Uani 1 d . . .
H20A H 0.7927 0.2377 0.2178 0.126 Uiso 1 calc . . GR
H20B H 0.8763 0.2496 0.2511 0.126 Uiso 1 calc . . GR
H20C H 0.9148 0.2069 0.1650 0.126 Uiso 1 calc . . GR
C21 C 0.8041(9) 0.3589(7) 0.0818(6) 0.069(3) Uani 1 d . . .
H21A H 0.8618 0.3134 0.0443 0.104 Uiso 1 calc . . GR
H21B H 0.7952 0.4215 0.0571 0.104 Uiso 1 calc . . GR
H21C H 0.7375 0.3512 0.0922 0.104 Uiso 1 calc . . GR
C22 C 0.9413(5) 0.6138(5) 0.0877(4) 0.0226(18) Uani 1 d . . .
H22A H 0.9931 0.6321 0.0974 0.027 Uiso 1 calc . . R
H22B H 0.9500 0.6220 0.0280 0.027 Uiso 1 calc . . R
C23 C 0.8310(6) 0.6789(5) 0.1287(4) 0.0203(17) Uani 1 d . . .
C24 C 0.7433(6) 0.6948(5) 0.1028(4) 0.0238(18) Uani 1 d . . .
H24 H 0.7548 0.6652 0.0565 0.029 Uiso 1 calc . . R
C25 C 0.6395(6) 0.7519(5) 0.1413(4) 0.0269(19) Uani 1 d . . .
C26 C 0.6254(6) 0.7964(5) 0.2080(4) 0.0229(18) Uani 1 d . . .
H26 H 0.5551 0.8355 0.2356 0.027 Uiso 1 calc . . R
C27 C 0.7093(6) 0.7859(5) 0.2352(4) 0.0238(18) Uani 1 d . . .
C28 C 0.8116(6) 0.7267(5) 0.1959(4) 0.0202(17) Uani 1 d . . .
C29 C 0.5420(7) 0.7665(6) 0.1152(5) 0.037(2) Uani 1 d . . .
C30 C 0.5733(7) 0.7082(6) 0.0435(5) 0.048(2) Uani 1 d . . .
H30A H 0.6223 0.7264 -0.0039 0.072 Uiso 1 calc . . GR
H30B H 0.5091 0.7186 0.0290 0.072 Uiso 1 calc . . GR
H30C H 0.6086 0.6424 0.0598 0.072 Uiso 1 calc . . GR
C31 C 0.4633(7) 0.7383(7) 0.1880(5) 0.057(3) Uani 1 d . . .
H31A H 0.3975 0.7538 0.1734 0.085 Uiso 1 calc . . GR
H31B H 0.4465 0.7715 0.2354 0.085 Uiso 1 calc . . GR
H31C H 0.4956 0.6715 0.2017 0.085 Uiso 1 calc . . GR
C32 C 0.4864(8) 0.8694(6) 0.0896(6) 0.061(3) Uani 1 d . . .
H32A H 0.5358 0.8882 0.0431 0.092 Uiso 1 calc . . GR
H32B H 0.4645 0.9064 0.1356 0.092 Uiso 1 calc . . GR
H32C H 0.4233 0.8792 0.0736 0.092 Uiso 1 calc . . GR
C33 C 0.6911(6) 0.8371(4) 0.3065(4) 0.0203(17) Uani 1 d . . .
H33A H 0.6231 0.8926 0.3119 0.024 Uiso 1 calc . . R
H33B H 0.7492 0.8585 0.2944 0.024 Uiso 1 calc . . R
C34 C 0.6870(6) 0.7776(5) 0.3888(4) 0.0184(17) Uani 1 d . . .
C35 C 0.5929(6) 0.7651(4) 0.4294(4) 0.0196(17) Uani 1 d . . .
H35 H 0.5365 0.7907 0.4039 0.024 Uiso 1 calc . . R
C36 C 0.5781(6) 0.7163(5) 0.5061(4) 0.0242(18) Uani 1 d . . .
C37 C 0.6629(6) 0.6841(5) 0.5417(4) 0.0245(19) Uani 1 d . . .
H37 H 0.6553 0.6521 0.5945 0.029 Uiso 1 calc . . R
C38 C 0.7576(6) 0.6965(4) 0.5038(4) 0.0199(17) Uani 1 d . . .
C39 C 0.7699(5) 0.7410(4) 0.4238(4) 0.0150(16) Uani 1 d . . .
C40 C 0.4805(6) 0.6965(5) 0.5500(5) 0.032(2) Uani 1 d . . .
C41 C 0.3960(7) 0.7378(7) 0.5026(5) 0.053(3) Uani 1 d . . .
H41A H 0.3723 0.8053 0.4956 0.079 Uiso 1 calc . . GR
H41B H 0.3349 0.7220 0.5331 0.079 Uiso 1 calc . . GR
H41C H 0.4268 0.7126 0.4488 0.079 Uiso 1 calc . . GR
C42 C 0.5099(7) 0.5934(6) 0.5676(5) 0.050(2) Uani 1 d . . .
H42A H 0.5347 0.5646 0.5160 0.075 Uiso 1 calc . . GR
H42B H 0.4471 0.5825 0.6030 0.075 Uiso 1 calc . . GR
H42C H 0.5669 0.5665 0.5951 0.075 Uiso 1 calc . . GR
C43 C 0.4267(7) 0.7440(6) 0.6329(5) 0.047(2) Uani 1 d . . .
H43A H 0.4736 0.7136 0.6692 0.071 Uiso 1 calc . . GR
H43B H 0.3582 0.7385 0.6592 0.071 Uiso 1 calc . . GR
H43C H 0.4147 0.8096 0.6223 0.071 Uiso 1 calc . . GR
C44 C 0.8466(6) 0.6605(5) 0.5450(4) 0.0210(18) Uani 1 d . . .
H44A H 0.8550 0.5978 0.5710 0.025 Uiso 1 calc . . R
H44B H 0.9142 0.6548 0.5025 0.025 Uiso 1 calc . . R
C45 C 1.3894(6) 0.4263(5) 0.2141(5) 0.035(2) Uani 1 d . . .
H45A H 1.3777 0.3686 0.2346 0.042 Uiso 1 calc . . R
H45B H 1.4115 0.4416 0.2556 0.042 Uiso 1 calc . . R
C46 C 1.4761(6) 0.4105(6) 0.1363(5) 0.047(2) Uani 1 d . . .
H46A H 1.4536 0.3960 0.0946 0.057 Uiso 1 calc . . R
H46B H 1.5405 0.3566 0.1452 0.057 Uiso 1 calc . . R
C47 C 1.5038(7) 0.4959(6) 0.1040(6) 0.063(3) Uani 1 d . . .
H47A H 1.4418 0.5482 0.0909 0.095 Uiso 1 calc . . GR
H47B H 1.5641 0.4816 0.0547 0.095 Uiso 1 calc . . GR
H47C H 1.5231 0.5122 0.1461 0.095 Uiso 1 calc . . GR
C48 C 1.1599(6) 0.6866(5) 0.1223(4) 0.032(2) Uani 1 d . . .
H48A H 1.1018 0.7319 0.0985 0.039 Uiso 1 calc . . R
H48B H 1.2054 0.6365 0.0847 0.039 Uiso 1 calc . . R
C49 C 1.2249(7) 0.7328(5) 0.1299(5) 0.036(2) Uani 1 d . . .
H49A H 1.2820 0.6886 0.1553 0.043 Uiso 1 calc . . R
H49B H 1.1794 0.7854 0.1649 0.043 Uiso 1 calc . . R
C50 C 1.2754(6) 0.7686(6) 0.0415(5) 0.040(2) Uani 1 d . . .
H50A H 1.3158 0.7169 0.0062 0.060 Uiso 1 calc . . GR
H50B H 1.3233 0.7951 0.0445 0.060 Uiso 1 calc . . GR
H50C H 1.2184 0.8162 0.0187 0.060 Uiso 1 calc . . GR
C51 C 0.9560(7) 0.5270(6) 0.3688(5) 0.044(2) Uani 1 d . . .
H51A H 0.9205 0.5582 0.4205 0.052 Uiso 1 calc . . R
H51B H 1.0012 0.4618 0.3821 0.052 Uiso 1 calc . . R
C52 C 0.8715(7) 0.5275(6) 0.3369(5) 0.045(2) Uani 1 d . . .
H52A H 0.8240 0.5923 0.3252 0.054 Uiso 1 calc . . R
H52B H 0.9057 0.4967 0.2850 0.054 Uiso 1 calc . . R
C53 C 0.8070(7) 0.4795(7) 0.3962(6) 0.062(3) Uani 1 d . . .
H53A H 0.8517 0.4133 0.4019 0.093 Uiso 1 calc . . GR
H53B H 0.7472 0.4880 0.3765 0.093 Uiso 1 calc . . GR
H53C H 0.7793 0.5055 0.4495 0.093 Uiso 1 calc . . GR
C54 C 1.0630(7) 0.7895(5) 0.3887(5) 0.037(2) Uani 1 d . . .
H54A H 0.9868 0.8219 0.4179 0.045 Uiso 1 calc . . R
H54B H 1.0854 0.8328 0.3451 0.045 Uiso 1 calc . . R
C55 C 1.1301(7) 0.7540(6) 0.4460(5) 0.045(2) Uani 1 d . . .
H55A H 1.0922 0.7332 0.5000 0.054 Uiso 1 calc . . R
H55B H 1.1510 0.8018 0.4536 0.054 Uiso 1 calc . . R
C56 C 1.2251(7) 0.6744(6) 0.4048(5) 0.043(2) Uani 1 d . . .
H56A H 1.2629 0.6307 0.4445 0.052 Uiso 1 calc . . R
H56B H 1.2756 0.6959 0.3608 0.052 Uiso 1 calc . . R
C57 C 1.1753(6) 0.6302(5) 0.3701(5) 0.033(2) Uani 1 d . . .
H57A H 1.2249 0.6011 0.3189 0.039 Uiso 1 calc . . R
H57B H 1.1565 0.5826 0.4100 0.039 Uiso 1 calc . . R
C58 C 0.9413(7) 0.9074(5) 0.1921(5) 0.041(2) Uani 1 d . . .
H58A H 0.8787 0.9093 0.1793 0.050 Uiso 1 calc . . R
H58B H 0.9982 0.9031 0.1401 0.050 Uiso 1 calc . . R
C59 C 0.9109(9) 0.9945(6) 0.2291(6) 0.070(3) Uani 1 d . . .
H59A H 0.9764 0.9944 0.2352 0.084 Uiso 1 calc . . R
H59B H 0.8848 1.0471 0.1897 0.084 Uiso 1 calc . . R
C60 C 0.8302(8) 1.0122(6) 0.3085(5) 0.056(3) Uani 1 d . . .
H60A H 0.7601 1.0274 0.3014 0.083 Uiso 1 calc . . GR
H60B H 0.8279 1.0642 0.3310 0.083 Uiso 1 calc . . GR
H60C H 0.8485 0.9568 0.3463 0.083 Uiso 1 calc . . GR
O100 O 1.1703(6) 1.0069(5) 0.0898(4) 0.0809(15) Uani 1 d . . .
C100 C 1.1704(10) 1.0875(7) 0.1057(6) 0.0809(15) Uani 1 d . . .
H10D H 1.2271 1.0726 0.1323 0.097 Uiso 1 calc . . R
H10E H 1.1008 1.1236 0.1428 0.097 Uiso 1 calc . . R
C101 C 1.1889(10) 1.1389(7) 0.0308(6) 0.0809(15) Uani 1 d . . .
H10F H 1.2663 1.1169 0.0028 0.097 Uiso 1 calc . . R
H10G H 1.1609 1.2054 0.0393 0.097 Uiso 1 calc . . R
O102 O 0.6628(7) 0.0681(7) 0.1411(7) 0.135(2) Uani 1 d . . .
C102 C 1.1305(10) 1.1238(7) -0.0191(6) 0.0809(15) Uani 1 d . . .
H10H H 1.1737 1.1149 -0.0767 0.097 Uiso 1 calc . . R
H10I H 1.0611 1.1768 -0.0176 0.097 Uiso 1 calc . . R
C103 C 1.1146(10) 1.0369(7) 0.0225(6) 0.0809(15) Uani 1 d . . .
H10J H 1.1471 0.9884 -0.0167 0.097 Uiso 1 calc . . R
H10K H 1.0377 1.0499 0.0456 0.097 Uiso 1 calc . . R
C106 C 0.5940(10) 0.0411(11) 0.1224(10) 0.135(2) Uani 1 d . . .
H10L H 0.6201 -0.0273 0.1276 0.162 Uiso 1 calc . . R
H10M H 0.5898 0.0634 0.0655 0.162 Uiso 1 calc . . R
C107 C 0.4884(11) 0.0821(10) 0.1807(10) 0.135(2) Uani 1 d . . .
H10N H 0.4312 0.1037 0.1531 0.162 Uiso 1 calc . . R
H10O H 0.4767 0.0362 0.2264 0.162 Uiso 1 calc . . R
C108 C 0.4887(11) 0.1569(11) 0.2098(11) 0.135(2) Uani 1 d . . .
H10P H 0.4522 0.1613 0.2690 0.162 Uiso 1 calc . . R
H10Q H 0.4536 0.2161 0.1799 0.162 Uiso 1 calc . . R
C109 C 0.6031(10) 0.1343(10) 0.1934(10) 0.135(2) Uani 1 d . . .
H10R H 0.6171 0.1905 0.1703 0.162 Uiso 1 calc . . R
H10S H 0.6234 0.1132 0.2455 0.162 Uiso 1 calc . . R


_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
Ti1 O1 1.830(5) . ?
Ti1 Ti2 3.2876(18) . ?
Ti1 O2 1.844(4) . ?
Ti1 O5 1.807(5) . ?
Ti1 O6 2.001(4) . ?
Ti1 O7 1.969(5) . ?
O1 C1 1.359(8) . ?
C1 C2 1.390(9) . ?
C1 C6 1.409(9) . ?
Ti2 O3 1.802(5) . ?
Ti2 O4 1.889(5) . ?
Ti2 O6 2.015(4) . ?
Ti2 O7 2.113(4) . ?
Ti2 O8 2.215(5) . ?
Ti2 O9 1.801(5) . ?
O2 C17 1.387(8) . ?
C2 C3 1.406(9) . ?
C2 C44 1.508(9) 2_766 ?
O3 C28 1.354(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(9) . ?
O4 C39 1.371(7) . ?
C4 C5 1.403(9) . ?
C4 C7 1.535(10) . ?
O5 C45 1.424(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(9) . ?
O6 C48 1.459(8) . ?
C6 C11 1.496(9) . ?
O7 C51 1.495(9) . ?
C7 C8 1.547(11) . ?
C7 C9 1.539(10) . ?
C7 C10 1.545(10) . ?
O8 C54 1.476(8) . ?
O8 C57 1.447(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O9 C58 1.417(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.530(10) . ?
C12 C13 1.386(10) . ?
C12 C17 1.406(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(10) . ?
C14 C15 1.384(9) . ?
C14 C18 1.551(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(10) . ?
C16 C17 1.395(10) . ?
C16 C22 1.509(9) . ?
C18 C19 1.586(12) . ?
C18 C20 1.455(11) . ?
C18 C21 1.497(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.499(9) . ?
C23 C24 1.389(9) . ?
C23 C28 1.415(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(10) . ?
C25 C26 1.400(10) . ?
C25 C29 1.532(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(9) . ?
C27 C28 1.390(10) . ?
C27 C33 1.517(9) . ?
C29 C30 1.542(11) . ?
C29 C31 1.538(11) . ?
C29 C32 1.534(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.546(9) . ?
C34 C35 1.393(9) . ?
C34 C39 1.369(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(9) . ?
C36 C37 1.405(10) . ?
C36 C40 1.505(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(10) . ?
C38 C39 1.417(9) . ?
C38 C44 1.515(9) . ?
C40 C41 1.532(11) . ?
C40 C42 1.513(10) . ?
C40 C43 1.568(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C2 1.508(9) 2_766 ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.485(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.544(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.484(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.575(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.499(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.482(11) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.477(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.494(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.522(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.490(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.467(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O100 C100 1.385(11) . ?
O100 C103 1.518(12) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C100 C101 1.401(13) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C102 1.512(13) . ?
O102 C106 1.394(14) . ?
O102 C109 1.336(14) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C102 C103 1.513(13) . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C106 C107 1.473(17) . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C107 C108 1.404(16) . ?
C108 H10P 0.9900 . ?
C108 H10Q 0.9900 . ?
C108 C109 1.470(16) . ?
C109 H10R 0.9900 . ?
C109 H10S 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 Ti2 128.03(15) . . ?
O1 Ti1 O2 101.2(2) . . ?
O1 Ti1 O6 160.37(19) . . ?
O1 Ti1 O7 90.36(19) . . ?
O2 Ti1 Ti2 107.19(15) . . ?
O2 Ti1 O6 95.67(19) . . ?
O2 Ti1 O7 117.8(2) . . ?
O5 Ti1 O1 96.1(2) . . ?
O5 Ti1 Ti2 114.05(15) . . ?
O5 Ti1 O2 108.5(2) . . ?
O5 Ti1 O6 87.8(2) . . ?
O5 Ti1 O7 130.9(2) . . ?
O6 Ti1 Ti2 35.19(13) . . ?
O7 Ti1 Ti2 37.85(13) . . ?
O7 Ti1 O6 72.81(18) . . ?
C1 O1 Ti1 164.3(4) . . ?
O1 C1 C2 121.3(6) . . ?
O1 C1 C6 117.1(6) . . ?
C2 C1 C6 121.5(6) . . ?
O3 Ti2 Ti1 91.06(15) . . ?
O3 Ti2 O4 97.5(2) . . ?
O3 Ti2 O6 93.7(2) . . ?
O3 Ti2 O7 92.84(19) . . ?
O3 Ti2 O8 175.53(19) . . ?
O4 Ti2 Ti1 128.30(14) . . ?
O4 Ti2 O6 160.24(19) . . ?
O4 Ti2 O7 93.61(18) . . ?
O4 Ti2 O8 84.55(18) . . ?
O6 Ti2 Ti1 34.90(13) . . ?
O6 Ti2 O7 69.57(17) . . ?
O6 Ti2 O8 83.20(18) . . ?
O7 Ti2 Ti1 34.88(12) . . ?
O7 Ti2 O8 83.06(18) . . ?
O8 Ti2 Ti1 84.56(12) . . ?
O9 Ti2 Ti1 128.68(16) . . ?
O9 Ti2 O3 98.8(2) . . ?
O9 Ti2 O4 100.3(2) . . ?
O9 Ti2 O6 94.0(2) . . ?
O9 Ti2 O7 160.5(2) . . ?
O9 Ti2 O8 84.6(2) . . ?
C17 O2 Ti1 123.2(4) . . ?
C1 C2 C3 117.4(6) . . ?
C1 C2 C44 121.9(6) . 2_766 ?
C3 C2 C44 120.6(6) . 2_766 ?
C28 O3 Ti2 163.4(4) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(6) . . ?
C4 C3 H3 118.5 . . ?
C39 O4 Ti2 142.0(4) . . ?
C3 C4 C5 117.4(6) . . ?
C3 C4 C7 124.1(6) . . ?
C5 C4 C7 118.5(6) . . ?
C45 O5 Ti1 135.5(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(6) . . ?
C6 C5 H5 119.1 . . ?
Ti1 O6 Ti2 109.9(2) . . ?
C48 O6 Ti1 121.4(4) . . ?
C48 O6 Ti2 125.6(4) . . ?
C1 C6 C11 119.5(6) . . ?
C5 C6 C1 118.7(6) . . ?
C5 C6 C11 121.6(6) . . ?
Ti1 O7 Ti2 107.3(2) . . ?
C51 O7 Ti1 124.8(4) . . ?
C51 O7 Ti2 123.5(4) . . ?
C4 C7 C8 109.4(6) . . ?
C4 C7 C9 113.2(6) . . ?
C4 C7 C10 110.4(6) . . ?
C9 C7 C8 107.1(7) . . ?
C9 C7 C10 108.0(6) . . ?
C10 C7 C8 108.8(6) . . ?
C54 O8 Ti2 119.2(4) . . ?
C57 O8 Ti2 131.3(4) . . ?
C57 O8 C54 109.2(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C58 O9 Ti2 143.8(5) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.0 . . ?
C6 C11 H11B 109.0 . . ?
C6 C11 C12 112.7(6) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 C17 117.9(7) . . ?
C17 C12 C11 121.9(6) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 C12 123.4(7) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 C15 116.8(7) . . ?
C13 C14 C18 123.2(7) . . ?
C15 C14 C18 120.0(7) . . ?
C14 C15 H15 118.5 . . ?
C14 C15 C16 122.9(7) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 118.2(7) . . ?
C15 C16 C22 119.6(7) . . ?
C17 C16 C22 122.2(6) . . ?
O2 C17 C12 119.4(6) . . ?
O2 C17 C16 120.3(6) . . ?
C16 C17 C12 120.3(7) . . ?
C14 C18 C19 108.6(7) . . ?
C20 C18 C14 113.5(7) . . ?
C20 C18 C19 105.2(8) . . ?
C20 C18 C21 116.4(8) . . ?
C21 C18 C14 109.0(7) . . ?
C21 C18 C19 103.3(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 108.2 . . ?
C16 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 C16 116.4(6) . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C24 C23 C22 121.7(6) . . ?
C24 C23 C28 117.0(7) . . ?
C28 C23 C22 121.3(6) . . ?
C23 C24 H24 118.4 . . ?
C23 C24 C25 123.2(7) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 C26 117.0(7) . . ?
C24 C25 C29 123.4(7) . . ?
C26 C25 C29 119.6(7) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 C25 122.7(7) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C28 118.4(6) . . ?
C26 C27 C33 121.2(7) . . ?
C28 C27 C33 120.5(6) . . ?
O3 C28 C23 119.3(6) . . ?
O3 C28 C27 119.1(6) . . ?
C27 C28 C23 121.6(7) . . ?
C25 C29 C30 111.8(7) . . ?
C25 C29 C31 109.3(6) . . ?
C25 C29 C32 109.2(6) . . ?
C31 C29 C30 108.5(7) . . ?
C32 C29 C30 109.4(7) . . ?
C32 C29 C31 108.7(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33A 108.9 . . ?
C27 C33 H33B 108.9 . . ?
C27 C33 C34 113.4(6) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C35 C34 C33 117.6(6) . . ?
C39 C34 C33 122.4(6) . . ?
C39 C34 C35 120.0(6) . . ?
C34 C35 H35 118.7 . . ?
C34 C35 C36 122.6(6) . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C37 115.6(6) . . ?
C35 C36 C40 124.5(7) . . ?
C37 C36 C40 120.0(7) . . ?
C36 C37 H37 118.2 . . ?
C38 C37 C36 123.5(6) . . ?
C38 C37 H37 118.2 . . ?
C37 C38 C39 117.8(6) . . ?
C37 C38 C44 121.4(6) . . ?
C39 C38 C44 120.7(6) . . ?
O4 C39 C38 119.1(6) . . ?
C34 C39 O4 120.6(6) . . ?
C34 C39 C38 120.3(6) . . ?
C36 C40 C41 112.7(6) . . ?
C36 C40 C42 110.9(6) . . ?
C36 C40 C43 108.3(6) . . ?
C41 C40 C43 106.1(7) . . ?
C42 C40 C41 109.5(7) . . ?
C42 C40 C43 109.2(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C44 C38 114.1(6) 2_766 . ?
C2 C44 H44A 108.7 2_766 . ?
C2 C44 H44B 108.7 2_766 . ?
C38 C44 H44A 108.7 . . ?
C38 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
O5 C45 H45A 109.2 . . ?
O5 C45 H45B 109.2 . . ?
O5 C45 C46 112.1(6) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C45 C46 C47 111.8(7) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O6 C48 H48A 109.4 . . ?
O6 C48 H48B 109.4 . . ?
O6 C48 C49 111.3(6) . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C48 C49 H49A 110.1 . . ?
C48 C49 H49B 110.1 . . ?
C48 C49 C50 108.0(6) . . ?
H49A C49 H49B 108.4 . . ?
C50 C49 H49A 110.1 . . ?
C50 C49 H49B 110.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O7 C51 H51A 108.2 . . ?
O7 C51 H51B 108.2 . . ?
O7 C51 C52 116.2(6) . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 C51 111.8(8) . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 110.9 . . ?
O8 C54 H54B 110.9 . . ?
O8 C54 C55 104.2(6) . . ?
H54A C54 H54B 108.9 . . ?
C55 C54 H54A 110.9 . . ?
C55 C54 H54B 110.9 . . ?
C54 C55 H55A 111.1 . . ?
C54 C55 H55B 111.1 . . ?
C54 C55 C56 103.5(6) . . ?
H55A C55 H55B 109.0 . . ?
C56 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
C55 C56 H56A 111.3 . . ?
C55 C56 H56B 111.3 . . ?
C55 C56 C57 102.4(7) . . ?
H56A C56 H56B 109.2 . . ?
C57 C56 H56A 111.3 . . ?
C57 C56 H56B 111.3 . . ?
O8 C57 C56 104.8(6) . . ?
O8 C57 H57A 110.8 . . ?
O8 C57 H57B 110.8 . . ?
C56 C57 H57A 110.8 . . ?
C56 C57 H57B 110.8 . . ?
H57A C57 H57B 108.9 . . ?
O9 C58 H58A 109.3 . . ?
O9 C58 H58B 109.3 . . ?
O9 C58 C59 111.7(7) . . ?
H58A C58 H58B 107.9 . . ?
C59 C58 H58A 109.3 . . ?
C59 C58 H58B 109.3 . . ?
C58 C59 H59A 107.9 . . ?
C58 C59 H59B 107.9 . . ?
H59A C59 H59B 107.2 . . ?
C60 C59 C58 117.7(8) . . ?
C60 C59 H59A 107.9 . . ?
C60 C59 H59B 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C100 O100 C103 104.3(7) . . ?
O100 C100 H10D 110.2 . . ?
O100 C100 H10E 110.2 . . ?
O100 C100 C101 107.7(9) . . ?
H10D C100 H10E 108.5 . . ?
C101 C100 H10D 110.2 . . ?
C101 C100 H10E 110.2 . . ?
C100 C101 H10F 110.6 . . ?
C100 C101 H10G 110.6 . . ?
C100 C101 C102 105.5(9) . . ?
H10F C101 H10G 108.8 . . ?
C102 C101 H10F 110.6 . . ?
C102 C101 H10G 110.6 . . ?
C109 O102 C106 107.6(11) . . ?
C101 C102 H10H 111.0 . . ?
C101 C102 H10I 111.0 . . ?
C101 C102 C103 103.6(8) . . ?
H10H C102 H10I 109.0 . . ?
C103 C102 H10H 111.0 . . ?
C103 C102 H10I 111.0 . . ?
O100 C103 H10J 110.8 . . ?
O100 C103 H10K 110.8 . . ?
C102 C103 O100 104.6(8) . . ?
C102 C103 H10J 110.8 . . ?
C102 C103 H10K 110.8 . . ?
H10J C103 H10K 108.9 . . ?
O102 C106 H10L 110.3 . . ?
O102 C106 H10M 110.3 . . ?
O102 C106 C107 107.1(12) . . ?
H10L C106 H10M 108.5 . . ?
C107 C106 H10L 110.3 . . ?
C107 C106 H10M 110.3 . . ?
C106 C107 H10N 110.6 . . ?
C106 C107 H10O 110.6 . . ?
H10N C107 H10O 108.7 . . ?
C108 C107 C106 105.8(12) . . ?
C108 C107 H10N 110.6 . . ?
C108 C107 H10O 110.6 . . ?
C107 C108 H10P 111.1 . . ?
C107 C108 H10Q 111.1 . . ?
C107 C108 C109 103.1(12) . . ?
H10P C108 H10Q 109.1 . . ?
C109 C108 H10P 111.1 . . ?
C109 C108 H10Q 111.1 . . ?
O102 C109 C108 111.4(12) . . ?
O102 C109 H10R 109.3 . . ?
O102 C109 H10S 109.3 . . ?
C108 C109 H10R 109.3 . . ?
C108 C109 H10S 109.3 . . ?
H10R C109 H10S 108.0 . . ?

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
Ti1 O1 C1 C2 -155.0(13) . . . . ?
Ti1 O1 C1 C6 27.3(19) . . . . ?
Ti1 Ti2 O3 C28 143.2(15) . . . . ?
Ti1 Ti2 O4 C39 -73.4(7) . . . . ?
Ti1 Ti2 O6 C48 160.2(6) . . . . ?
Ti1 Ti2 O7 C51 -157.2(6) . . . . ?
Ti1 Ti2 O8 C54 166.5(5) . . . . ?
Ti1 Ti2 O8 C57 -7.6(6) . . . . ?
Ti1 Ti2 O9 C58 100.2(8) . . . . ?
Ti1 O2 C17 C12 -75.7(7) . . . . ?
Ti1 O2 C17 C16 104.7(6) . . . . ?
Ti1 O5 C45 C46 125.5(6) . . . . ?
Ti1 O6 C48 C49 -115.2(6) . . . . ?
Ti1 O7 C51 C52 -84.4(7) . . . . ?
O1 Ti1 Ti2 O3 -100.0(2) . . . . ?
O1 Ti1 Ti2 O4 0.4(3) . . . . ?
O1 Ti1 Ti2 O6 165.0(3) . . . . ?
O1 Ti1 Ti2 O7 -6.6(3) . . . . ?
O1 Ti1 Ti2 O8 79.1(2) . . . . ?
O1 Ti1 Ti2 O9 157.7(3) . . . . ?
O1 Ti1 O2 C17 49.2(5) . . . . ?
O1 Ti1 O5 C45 9.0(6) . . . . ?
O1 Ti1 O6 Ti2 -37.4(7) . . . . ?
O1 Ti1 O6 C48 161.3(6) . . . . ?
O1 Ti1 O7 Ti2 174.8(2) . . . . ?
O1 Ti1 O7 C51 -28.4(5) . . . . ?
O1 C1 C2 C3 178.5(6) . . . . ?
O1 C1 C2 C44 1.8(10) . . . 2_766 ?
O1 C1 C6 C5 -177.3(6) . . . . ?
O1 C1 C6 C11 -3.5(10) . . . . ?
C1 C2 C3 C4 -0.1(11) . . . . ?
C1 C6 C11 C12 -74.2(8) . . . . ?
Ti2 Ti1 O1 C1 111.4(16) . . . . ?
Ti2 Ti1 O2 C17 -86.8(5) . . . . ?
Ti2 Ti1 O5 C45 145.6(6) . . . . ?
Ti2 Ti1 O6 C48 -161.2(6) . . . . ?
Ti2 Ti1 O7 C51 156.8(6) . . . . ?
Ti2 O3 C28 C23 -167.3(12) . . . . ?
Ti2 O3 C28 C27 13.2(19) . . . . ?
Ti2 O4 C39 C34 -54.6(9) . . . . ?
Ti2 O4 C39 C38 124.7(6) . . . . ?
Ti2 O6 C48 C49 86.7(7) . . . . ?
Ti2 O7 C51 C52 68.8(7) . . . . ?
Ti2 O8 C54 C55 168.2(5) . . . . ?
Ti2 O8 C57 C56 166.2(5) . . . . ?
Ti2 O9 C58 C59 140.4(7) . . . . ?
O2 Ti1 O1 C1 -11.1(16) . . . . ?
O2 Ti1 Ti2 O3 20.0(2) . . . . ?
O2 Ti1 Ti2 O4 120.5(2) . . . . ?
O2 Ti1 Ti2 O6 -75.0(3) . . . . ?
O2 Ti1 Ti2 O7 113.4(3) . . . . ?
O2 Ti1 Ti2 O8 -160.9(2) . . . . ?
O2 Ti1 Ti2 O9 -82.2(3) . . . . ?
O2 Ti1 O5 C45 -95.0(6) . . . . ?
O2 Ti1 O6 Ti2 112.0(2) . . . . ?
O2 Ti1 O6 C48 -49.2(5) . . . . ?
O2 Ti1 O7 Ti2 -82.3(3) . . . . ?
O2 Ti1 O7 C51 74.5(5) . . . . ?
C2 C1 C6 C5 5.0(10) . . . . ?
C2 C1 C6 C11 178.8(6) . . . . ?
C2 C3 C4 C5 2.7(11) . . . . ?
C2 C3 C4 C7 -175.9(7) . . . . ?
O3 Ti2 O4 C39 24.0(7) . . . . ?
O3 Ti2 O6 Ti1 -86.5(2) . . . . ?
O3 Ti2 O6 C48 73.7(5) . . . . ?
O3 Ti2 O7 Ti1 87.8(2) . . . . ?
O3 Ti2 O7 C51 -69.4(5) . . . . ?
O3 Ti2 O8 C54 178(2) . . . . ?
O3 Ti2 O8 C57 4(3) . . . . ?
O3 Ti2 O9 C58 1.7(8) . . . . ?
C3 C4 C5 C6 -1.5(10) . . . . ?
C3 C4 C7 C8 119.6(8) . . . . ?
C3 C4 C7 C9 0.4(11) . . . . ?
C3 C4 C7 C10 -120.7(8) . . . . ?
O4 Ti2 O3 C28 14.3(15) . . . . ?
O4 Ti2 O6 Ti1 38.2(7) . . . . ?
O4 Ti2 O6 C48 -161.6(6) . . . . ?
O4 Ti2 O7 Ti1 -174.5(2) . . . . ?
O4 Ti2 O7 C51 28.3(5) . . . . ?
O4 Ti2 O8 C54 -64.2(5) . . . . ?
O4 Ti2 O8 C57 121.8(6) . . . . ?
O4 Ti2 O9 C58 -97.7(8) . . . . ?
C4 C5 C6 C1 -2.3(10) . . . . ?
C4 C5 C6 C11 -175.9(7) . . . . ?
O5 Ti1 O1 C1 -121.4(16) . . . . ?
O5 Ti1 Ti2 O3 140.1(2) . . . . ?
O5 Ti1 Ti2 O4 -119.4(2) . . . . ?
O5 Ti1 Ti2 O6 45.1(3) . . . . ?
O5 Ti1 Ti2 O7 -126.4(3) . . . . ?
O5 Ti1 Ti2 O8 -40.8(2) . . . . ?
O5 Ti1 Ti2 O9 37.9(3) . . . . ?
O5 Ti1 O2 C17 149.6(5) . . . . ?
O5 Ti1 O6 Ti2 -139.6(2) . . . . ?
O5 Ti1 O6 C48 59.1(5) . . . . ?
O5 Ti1 O7 Ti2 76.4(3) . . . . ?
O5 Ti1 O7 C51 -126.8(5) . . . . ?
O5 C45 C46 C47 62.9(9) . . . . ?
C5 C4 C7 C8 -59.0(9) . . . . ?
C5 C4 C7 C9 -178.3(7) . . . . ?
C5 C4 C7 C10 60.6(9) . . . . ?
C5 C6 C11 C12 99.4(8) . . . . ?
O6 Ti1 O1 C1 137.8(15) . . . . ?
O6 Ti1 Ti2 O3 95.0(3) . . . . ?
O6 Ti1 Ti2 O4 -164.6(3) . . . . ?
O6 Ti1 Ti2 O7 -171.6(3) . . . . ?
O6 Ti1 Ti2 O8 -85.9(3) . . . . ?
O6 Ti1 Ti2 O9 -7.2(3) . . . . ?
O6 Ti1 O2 C17 -120.8(5) . . . . ?
O6 Ti1 O5 C45 169.7(6) . . . . ?
O6 Ti1 O7 Ti2 5.1(2) . . . . ?
O6 Ti1 O7 C51 161.9(5) . . . . ?
O6 Ti2 O3 C28 178.0(15) . . . . ?
O6 Ti2 O4 C39 -100.2(8) . . . . ?
O6 Ti2 O7 Ti1 -5.1(2) . . . . ?
O6 Ti2 O7 C51 -162.3(5) . . . . ?
O6 Ti2 O8 C54 131.4(5) . . . . ?
O6 Ti2 O8 C57 -42.6(6) . . . . ?
O6 Ti2 O9 C58 96.0(8) . . . . ?
O6 C48 C49 C50 177.5(6) . . . . ?
C6 C1 C2 C3 -3.9(10) . . . . ?
C6 C1 C2 C44 179.5(6) . . . 2_766 ?
C6 C11 C12 C13 -67.5(8) . . . . ?
C6 C11 C12 C17 111.1(7) . . . . ?
O7 Ti1 O1 C1 107.4(16) . . . . ?
O7 Ti1 Ti2 O3 -93.5(3) . . . . ?
O7 Ti1 Ti2 O4 7.0(3) . . . . ?
O7 Ti1 Ti2 O6 171.6(3) . . . . ?
O7 Ti1 Ti2 O8 85.7(3) . . . . ?
O7 Ti1 Ti2 O9 164.3(3) . . . . ?
O7 Ti1 O2 C17 -47.3(5) . . . . ?
O7 Ti1 O5 C45 104.8(6) . . . . ?
O7 Ti1 O6 Ti2 -5.4(2) . . . . ?
O7 Ti1 O6 C48 -166.6(5) . . . . ?
O7 Ti2 O3 C28 108.3(15) . . . . ?
O7 Ti2 O4 C39 -69.4(7) . . . . ?
O7 Ti2 O6 Ti1 5.1(2) . . . . ?
O7 Ti2 O6 C48 165.4(5) . . . . ?
O7 Ti2 O8 C54 -158.5(5) . . . . ?
O7 Ti2 O8 C57 27.5(6) . . . . ?
O7 Ti2 O9 C58 127.7(8) . . . . ?
O7 C51 C52 C53 178.9(7) . . . . ?
C7 C4 C5 C6 177.3(7) . . . . ?
O8 Ti2 O3 C28 132(2) . . . . ?
O8 Ti2 O4 C39 -152.1(7) . . . . ?
O8 Ti2 O6 Ti1 90.2(2) . . . . ?
O8 Ti2 O6 C48 -109.5(5) . . . . ?
O8 Ti2 O7 Ti1 -90.4(2) . . . . ?
O8 Ti2 O7 C51 112.4(5) . . . . ?
O8 Ti2 O9 C58 178.8(8) . . . . ?
O8 C54 C55 C56 35.0(8) . . . . ?
O9 Ti2 O3 C28 -87.4(15) . . . . ?
O9 Ti2 O4 C39 124.4(6) . . . . ?
O9 Ti2 O6 Ti1 174.3(2) . . . . ?
O9 Ti2 O6 C48 -25.4(5) . . . . ?
O9 Ti2 O7 Ti1 -39.1(7) . . . . ?
O9 Ti2 O7 C51 163.7(6) . . . . ?
O9 Ti2 O8 C54 36.7(5) . . . . ?
O9 Ti2 O8 C57 -137.3(6) . . . . ?
O9 C58 C59 C60 -56.7(12) . . . . ?
C11 C12 C13 C14 -179.7(6) . . . . ?
C11 C12 C17 O2 -5.1(9) . . . . ?
C11 C12 C17 C16 174.5(6) . . . . ?
C12 C13 C14 C15 3.2(10) . . . . ?
C12 C13 C14 C18 -177.5(6) . . . . ?
C13 C12 C17 O2 173.5(6) . . . . ?
C13 C12 C17 C16 -6.9(9) . . . . ?
C13 C14 C15 C16 -3.2(10) . . . . ?
C13 C14 C18 C19 129.4(8) . . . . ?
C13 C14 C18 C20 12.7(11) . . . . ?
C13 C14 C18 C21 -118.8(8) . . . . ?
C14 C15 C16 C17 -1.8(10) . . . . ?
C14 C15 C16 C22 -179.9(6) . . . . ?
C15 C14 C18 C19 -51.4(9) . . . . ?
C15 C14 C18 C20 -168.1(8) . . . . ?
C15 C14 C18 C21 60.5(9) . . . . ?
C15 C16 C17 O2 -173.5(6) . . . . ?
C15 C16 C17 C12 6.9(10) . . . . ?
C15 C16 C22 C23 44.1(9) . . . . ?
C16 C22 C23 C24 -82.4(8) . . . . ?
C16 C22 C23 C28 97.4(8) . . . . ?
C17 C12 C13 C14 1.7(10) . . . . ?
C17 C16 C22 C23 -133.9(7) . . . . ?
C18 C14 C15 C16 177.5(6) . . . . ?
C22 C16 C17 O2 4.5(10) . . . . ?
C22 C16 C17 C12 -175.1(6) . . . . ?
C22 C23 C24 C25 177.4(6) . . . . ?
C22 C23 C28 O3 1.7(10) . . . . ?
C22 C23 C28 C27 -178.8(6) . . . . ?
C23 C24 C25 C26 1.7(10) . . . . ?
C23 C24 C25 C29 -177.4(6) . . . . ?
C24 C23 C28 O3 -178.6(6) . . . . ?
C24 C23 C28 C27 1.0(10) . . . . ?
C24 C25 C26 C27 0.4(10) . . . . ?
C24 C25 C29 C30 1.8(10) . . . . ?
C24 C25 C29 C31 121.8(8) . . . . ?
C24 C25 C29 C32 -119.3(8) . . . . ?
C25 C26 C27 C28 -1.7(10) . . . . ?
C25 C26 C27 C33 178.6(6) . . . . ?
C26 C25 C29 C30 -177.3(7) . . . . ?
C26 C25 C29 C31 -57.2(9) . . . . ?
C26 C25 C29 C32 61.6(9) . . . . ?
C26 C27 C28 O3 -179.5(6) . . . . ?
C26 C27 C28 C23 1.0(10) . . . . ?
C26 C27 C33 C34 98.4(8) . . . . ?
C27 C33 C34 C35 -78.3(8) . . . . ?
C27 C33 C34 C39 104.5(8) . . . . ?
C28 C23 C24 C25 -2.3(10) . . . . ?
C28 C27 C33 C34 -81.3(8) . . . . ?
C29 C25 C26 C27 179.6(6) . . . . ?
C33 C27 C28 O3 0.2(10) . . . . ?
C33 C27 C28 C23 -179.3(6) . . . . ?
C33 C34 C35 C36 -176.8(6) . . . . ?
C33 C34 C39 O4 -8.5(9) . . . . ?
C33 C34 C39 C38 172.3(6) . . . . ?
C34 C35 C36 C37 2.8(10) . . . . ?
C34 C35 C36 C40 -176.4(6) . . . . ?
C35 C34 C39 O4 174.5(5) . . . . ?
C35 C34 C39 C38 -4.8(9) . . . . ?
C35 C36 C37 C38 -1.6(10) . . . . ?
C35 C36 C40 C41 -1.5(10) . . . . ?
C35 C36 C40 C42 121.7(8) . . . . ?
C35 C36 C40 C43 -118.5(8) . . . . ?
C36 C37 C38 C39 -2.5(10) . . . . ?
C36 C37 C38 C44 179.9(6) . . . . ?
C37 C36 C40 C41 179.4(7) . . . . ?
C37 C36 C40 C42 -57.4(9) . . . . ?
C37 C36 C40 C43 62.3(8) . . . . ?
C37 C38 C39 O4 -173.5(5) . . . . ?
C37 C38 C39 C34 5.8(9) . . . . ?
C37 C38 C44 C2 -79.3(8) . . . 2_766 ?
C39 C34 C35 C36 0.4(10) . . . . ?
C39 C38 C44 C2 103.2(7) . . . 2_766 ?
C40 C36 C37 C38 177.6(6) . . . . ?
C44 C2 C3 C4 176.6(7) 2_766 . . . ?
C44 C38 C39 O4 4.1(9) . . . . ?
C44 C38 C39 C34 -176.6(6) . . . . ?
C54 O8 C57 C56 -8.3(8) . . . . ?
C54 C55 C56 C57 -39.8(8) . . . . ?
C55 C56 C57 O8 29.5(8) . . . . ?
C57 O8 C54 C55 -16.5(8) . . . . ?
O100 C100 C101 C102 36.8(13) . . . . ?
C100 O100 C103 C102 24.2(12) . . . . ?
C100 C101 C102 C103 -19.3(13) . . . . ?
C101 C102 C103 O100 -2.8(12) . . . . ?
O102 C106 C107 C108 21(2) . . . . ?
C103 O100 C100 C101 -38.3(13) . . . . ?
C106 O102 C109 C108 -2(2) . . . . ?
C106 C107 C108 C109 -21(2) . . . . ?
C107 C108 C109 O102 15(2) . . . . ?
C109 O102 C106 C107 -11.7(19) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal was mounted on a loop using paratone oil. '
_olex2_submission_original_sample_id X8
_olex2_submission_special_instructions 'No special instructions were received'

