# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_PTC-367
_database_code_depnum_ccdc_archive 'CCDC 2264421'
loop_
_audit_author_name
_audit_author_address
'Xin Lin'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H114 Cu3 O29 Ti6'
_chemical_formula_sum            'C52 H114 Cu3 O29 Ti6'
_chemical_formula_weight         1681.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Cu C O Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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'
Cu Cu -2.8874 3.6899 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3614 1.4656 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9989(3)
_cell_length_b                   14.2479(3)
_cell_length_c                   23.6414(3)
_cell_angle_alpha                87.179(2)
_cell_angle_beta                 82.799(2)
_cell_angle_gamma                72.186(2)
_cell_volume                     4135.47(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12789
_cell_measurement_temperature    289.99(10)
_cell_measurement_theta_max      57.1240
_cell_measurement_theta_min      2.8380
_shelx_estimated_absorpt_T_max   0.524
_shelx_estimated_absorpt_T_min   0.214
_exptl_absorpt_coefficient_mu    7.432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1754
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53823
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.529
_diffrn_reflns_theta_min         2.832
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      289.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     80.00 150.00   0.50    0.20    --   76.57 125.00 -60.00  140
  2  ω     55.00 150.00   0.50    0.20    --   76.57  56.00  60.00  190
  3  ω     49.00 151.00   0.50    0.20    --   76.57  77.00 120.00  204
  4  ω    -10.00  71.00   0.50    0.05    --   -0.78  56.00  60.00  162
  5  ω    -95.00 -26.00   0.50    0.20    --  -78.13 125.00-180.00  138
  6  ω   -109.00 -25.00   0.50    0.20    --  -78.13 125.00  60.00  168
  7  ω   -107.00  -5.00   0.50    0.20    --  -78.13  77.00  60.00  204
  8  ω    -73.00 -48.00   0.50    0.20    --  -78.13  56.00  60.00   50
  9  ω   -136.00-110.00   0.50    0.20    --  -78.13 -99.00-150.00   52
 10  ω   -138.00 -86.00   0.50    0.20    --  -78.13-125.00-180.00  104
 11  ω   -130.00 -95.00   0.50    0.20    --  -78.13 -99.00  60.00   70
 12  ω   -139.00 -80.00   0.50    0.20    --  -78.13-125.00  90.00  118
 13  ω   -138.00 -91.00   0.50    0.20    --  -78.13-125.00  30.00   94
 14  ω   -136.00 -56.00   0.50    0.20    --  -78.13 -56.00 -81.00  160
 15  ω    -74.00  -2.00   0.50    0.05    --   -0.78 -56.00 -81.00  144
 16  ω     -7.00  39.00   0.50    0.05    --   -0.78 -99.00 -60.00   92
 17  ω     -8.00  19.00   0.50    0.05    --   -0.78 -99.00-120.00   54
 18  ω     32.00 110.00   0.50    0.20    --   76.57-125.00-180.00  156
 19  ω     41.00 105.00   0.50    0.20    --   76.57-125.00 -60.00  128
 20  ω     48.00 109.00   0.50    0.20    --   76.57-125.00 -30.00  122
 21  ω      8.00  42.00   0.50    0.20    --   76.57 -56.00 -81.00   68
 22  ω     61.00  93.00   0.50    0.20    --   76.57 -56.00 -81.00   64
 23  ω      2.00  29.00   0.50    0.20    --   76.57 -99.00 150.00   54
 24  ω     55.00  81.00   0.50    0.20    --   76.57 -99.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0662617000
_diffrn_orient_matrix_UB_12      0.0755205000
_diffrn_orient_matrix_UB_13      0.0311365000
_diffrn_orient_matrix_UB_21      0.0799664000
_diffrn_orient_matrix_UB_22      0.0416707000
_diffrn_orient_matrix_UB_23      -0.0028989000
_diffrn_orient_matrix_UB_31      -0.0329314000
_diffrn_orient_matrix_UB_32      0.0480462000
_diffrn_orient_matrix_UB_33      -0.0477766000
_diffrn_oxdiff_digest_frames     
;
01f335e7c63bff6a876e78a36d4f76510d02788ef13
;
_diffrn_oxdiff_digest_hkl        
;
010059e74459772a577f68d6ac309609a1d5cf
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10100
_reflns_number_total             18446
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         18446
_refine_ls_number_restraints     1170
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1078P)²+1.1764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2244
_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
 C15-C7
 1.54 with sigma of 0.02
 C47-C16
 1.54 with sigma of 0.02
 C34-C21
 1.54 with sigma of 0.02
 C37-C30
 1.54 with sigma of 0.01
 C50-C41
 1.54 with sigma of 0.01
 C54-C39
 1.54 with sigma of 0.01
 C55-C39
 1.54 with sigma of 0.01
 C46-C24
 1.54 with sigma of 0.01
 C31-C27
 1.54 with sigma of 0.01
 C49-C44
 1.54 with sigma of 0.01
 C57-C58
 1.54 with sigma of 0.01
 C45-C12
 1.54 with sigma of 0.01
 C60-C12
 1.54 with sigma of 0.01
 C1AA-C0AA
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O29) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(O14)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O25) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C8) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C12) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C44) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C57)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C24) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C1AA)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C24(0.5) H24A(0.5) H24B(0.5) C28(0.5) H28A(0.5) H28B(0.5)
 H28C(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C36(0.5) H36A(0.5) H36B(0.5)
 H36C(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) H39A(0.5) H39(0.5) C40(0.5)
 H40A(0.5) H40B(0.5) H40C(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C44(0.5)
 H44A(0.5) H44B(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C46(0.5) H46A(0.5)
 H46B(0.5) H46C(0.5) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5) C49(0.5) H49A(0.5)
 H49B(0.5) H49C(0.5) C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52(0.5) H52A(0.5)
 H52B(0.5) H52C(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C54(0.4) H54A(0.4)
 H54B(0.4) H54C(0.4) C55(0.6) H55A(0.6) H55B(0.6) H55C(0.6) C56(0.5) H56A(0.5)
 H56B(0.5) H56C(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C58(0.5) H58A(0.5)
 H58B(0.5) C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5) C60(0.5) H60A(0.5) H60B(0.5)
 H60C(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) C62(0.5) H62A(0.5) H62B(0.5)
 H62C(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5) C64(0.5) H64A(0.5) H64B(0.5)
 H64C(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
6.a Riding coordinates:
 C54(H54A,H54B,H54C)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C21(H21A,H21B), C24(H24A,H24B),
  C27(H27A,H27B), C30(H30A,H30B), C41(H41A,H41B), C44(H44A,H44B), C58(H58A,
 H58B), C0AA(H0AA,H0AB)
6.c Me refined with riding coordinates:
 C29(H29A,H29B,H29C), C50(H50A,H50B,H50C), C55(H55A,H55B,H55C)
6.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C39(H39A), C39(H39)
6.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C1AA(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49890(6) 0.42999(6) 0.79768(3) 0.0506(2) Uani 1 1 d . U . . .
Cu2 Cu 0.77811(7) 0.35516(6) 0.84491(3) 0.0556(2) Uani 1 1 d . U . . .
Cu3 Cu 0.64881(7) 0.55708(6) 0.79800(3) 0.0542(2) Uani 1 1 d . U . . .
Ti1 Ti 0.71830(8) 0.36563(8) 0.68865(4) 0.0533(3) Uani 1 1 d . U . . .
Ti2 Ti 0.55985(8) 0.60515(8) 0.68510(4) 0.0566(3) Uani 1 1 d . U . . .
Ti3 Ti 0.68279(9) 0.20697(8) 0.76337(4) 0.0571(3) Uani 1 1 d . U . . .
Ti4 Ti 0.39664(8) 0.65346(8) 0.79700(4) 0.0605(3) Uani 1 1 d . U . . .
Ti5 Ti 0.85213(10) 0.13031(9) 0.84752(5) 0.0738(3) Uani 1 1 d . U . . .
Ti6 Ti 0.76112(11) 0.15219(9) 0.63656(5) 0.0758(4) Uani 1 1 d . U . . .
O1 O 0.5252(3) 0.5469(3) 0.76171(14) 0.0485(8) Uani 1 1 d . U . . .
O2 O 0.7938(3) 0.4063(3) 0.74286(15) 0.0578(10) Uani 1 1 d . U . . .
O3 O 0.6339(3) 0.4503(3) 0.85168(14) 0.0502(9) Uani 1 1 d . U . . .
O4 O 0.7357(3) 0.2422(3) 0.82744(15) 0.0548(9) Uani 1 1 d . U . . .
O5 O 0.3818(3) 0.5350(3) 0.83967(15) 0.0580(10) Uani 1 1 d . U . . .
O6 O 0.7869(3) 0.2172(3) 0.70572(15) 0.0577(9) Uani 1 1 d . U . . .
O7 O 0.6485(3) 0.4837(3) 0.66109(15) 0.0586(10) Uani 1 1 d . U . . .
O8 O 0.6113(3) 0.3400(3) 0.74633(14) 0.0529(9) Uani 1 1 d . U . . .
O9 O 0.8570(3) 0.3460(3) 0.63055(16) 0.0675(11) Uani 1 1 d . U . . .
O10 O 0.4373(4) 0.3338(4) 0.8363(2) 0.0773(12) Uani 1 1 d . U . . .
O11 O 0.6659(3) 0.6343(3) 0.72745(16) 0.0603(10) Uani 1 1 d . U . . .
O12 O 0.8471(3) 0.4469(3) 0.87006(18) 0.0669(11) Uani 1 1 d . U . . .
O13 O 0.6525(4) 0.1313(3) 0.69994(18) 0.0731(11) Uani 1 1 d . U . . .
O14 O 0.4423(3) 0.7215(3) 0.72733(17) 0.0677(11) Uani 1 1 d . U . . .
O15 O 0.4258(3) 0.5733(3) 0.66150(16) 0.0690(11) Uani 1 1 d . U . . .
O16 O 0.6719(4) 0.2967(3) 0.62875(16) 0.0682(11) Uani 1 1 d . U . . .
O17 O 0.5449(4) 0.1863(3) 0.80630(19) 0.0733(11) Uani 1 1 d . U . . .
O18 O 0.7532(3) 0.5931(3) 0.83727(18) 0.0674(11) Uani 1 1 d . U . . .
O19 O 0.8972(3) 0.2412(3) 0.86814(19) 0.0763(12) Uani 1 1 d . U . . .
O20 O 0.3076(3) 0.6070(4) 0.74015(18) 0.0722(12) Uani 1 1 d . U . . .
O21 O 0.7735(4) 0.0762(3) 0.79766(18) 0.0752(12) Uani 1 1 d . U . . .
O22 O 0.2720(4) 0.7435(4) 0.8224(2) 0.0845(14) Uani 1 1 d . U . . .
O23 O 0.4851(4) 0.6862(3) 0.84185(18) 0.0749(12) Uani 1 1 d . U . . .
O24 O 0.8827(4) 0.2011(4) 0.59164(19) 0.0856(14) Uani 1 1 d . U . . .
O25 O 0.5740(4) 0.6772(4) 0.62235(19) 0.0773(12) Uani 1 1 d . U . . .
O26 O 0.8629(5) 0.0354(4) 0.6424(2) 0.1031(16) Uani 1 1 d . U . . .
O27 O 0.7010(5) 0.1227(4) 0.5782(2) 0.1083(18) Uani 1 1 d . U . . .
C1 C 0.4625(6) 0.2410(6) 0.8344(3) 0.0721(17) Uani 1 1 d . U . . .
O28 O 0.9839(4) 0.0643(4) 0.8137(3) 0.1113(18) Uani 1 1 d . U . . .
O29 O 0.8343(5) 0.0701(5) 0.9129(3) 0.1149(19) Uani 1 1 d . U . . .
C2 C 0.8264(5) 0.5368(5) 0.8645(3) 0.0621(14) Uani 1 1 d . U . . .
C3 C 0.3348(5) 0.5774(5) 0.6904(3) 0.0683(16) Uani 1 1 d . U . . .
C4 C 0.5936(5) 0.4766(5) 0.9099(2) 0.0615(15) Uani 1 1 d . U . . .
H4A H 0.521933 0.524686 0.911485 0.074 Uiso 1 1 calc R . . . .
H4B H 0.641459 0.506396 0.925574 0.074 Uiso 1 1 calc R . . . .
C5 C 0.9050(6) 0.2800(6) 0.5959(3) 0.0744(17) Uani 1 1 d . U . . .
C6 C 0.8889(5) 0.4381(5) 0.7296(3) 0.0729(17) Uani 1 1 d . U . . .
H6A H 0.883277 0.492965 0.753739 0.087 Uiso 1 1 calc R . . . .
H6B H 0.893177 0.460641 0.690270 0.087 Uiso 1 1 calc R . . . .
C7 C 0.5739(7) 0.0796(6) 0.6964(4) 0.100(2) Uani 1 1 d D U . . .
H7A H 0.557234 0.052216 0.733569 0.120 Uiso 1 1 calc R . . . .
H7B H 0.604603 0.025432 0.669990 0.120 Uiso 1 1 calc R . . . .
C8 C 0.8932(6) 0.5874(6) 0.8923(3) 0.0836(18) Uani 1 1 d . U . . .
C9 C 0.5870(6) 0.3872(6) 0.9447(3) 0.084(2) Uani 1 1 d . U . . .
H9A H 0.537879 0.358934 0.929779 0.127 Uiso 1 1 calc GR . . . .
H9B H 0.560966 0.405882 0.983581 0.127 Uiso 1 1 calc GR . . . .
H9C H 0.657883 0.339641 0.942983 0.127 Uiso 1 1 calc GR . . . .
C10 C 0.2817(5) 0.5274(6) 0.8697(3) 0.0736(18) Uani 1 1 d . U . . .
H10A H 0.277906 0.460842 0.867118 0.088 Uiso 1 1 calc R . . . .
H10B H 0.220504 0.572204 0.852877 0.088 Uiso 1 1 calc R . . . .
C11 C 0.9867(6) 0.2411(6) 0.8958(4) 0.096(2) Uani 1 1 d . U . . .
H11A H 1.014573 0.294053 0.880376 0.116 Uiso 1 1 calc R . . . .
H11B H 1.043959 0.179288 0.888634 0.116 Uiso 1 1 calc R . . . .
C12 C 1.0015(7) 0.2937(6) 0.5551(3) 0.094(2) Uani 1 1 d D U . . .
C13 C 0.3876(8) 0.1922(7) 0.8718(4) 0.111(3) Uani 1 1 d . U . . .
C14 C 0.9904(6) 0.3559(7) 0.7385(3) 0.102(3) Uani 1 1 d . U . . .
H14A H 0.995169 0.300968 0.715285 0.153 Uiso 1 1 calc GR . . . .
H14B H 0.988074 0.336020 0.777872 0.153 Uiso 1 1 calc GR . . . .
H14C H 1.052759 0.378336 0.727893 0.153 Uiso 1 1 calc GR . . . .
C15 C 0.4721(8) 0.1469(9) 0.6769(5) 0.140(4) Uani 1 1 d D U . . .
H15A H 0.488831 0.174949 0.640422 0.210 Uiso 1 1 calc GR . . . .
H15B H 0.439837 0.198698 0.704001 0.210 Uiso 1 1 calc GR . . . .
H15C H 0.422081 0.110487 0.673595 0.210 Uiso 1 1 calc GR . . . .
C16 C 0.3734(8) 0.8048(7) 0.6988(4) 0.127(3) Uani 1 1 d D U . . .
H16A H 0.376445 0.788127 0.659237 0.152 Uiso 1 1 calc R . . . .
H16B H 0.298929 0.816637 0.716090 0.152 Uiso 1 1 calc R . . . .
C17 C 0.5969(8) 0.3409(7) 0.5890(3) 0.101(2) Uani 1 1 d . U . . .
H17A H 0.542709 0.398681 0.605975 0.122 Uiso 1 1 calc R . . . .
H17B H 0.559670 0.294728 0.580438 0.122 Uiso 1 1 calc R . . . .
C18 C 0.7991(8) -0.0239(5) 0.7815(4) 0.109(3) Uani 1 1 d . U . . .
H18A H 0.876861 -0.055128 0.780453 0.131 Uiso 1 1 calc R . . . .
H18B H 0.779464 -0.026314 0.743456 0.131 Uiso 1 1 calc R . . . .
C19 C 0.7028(9) 0.7176(7) 0.7248(4) 0.120(3) Uani 1 1 d . U . . .
H19 H 0.669313 0.770923 0.748764 0.145 Uiso 1 1 calc R . . . .
C20 C 0.2570(6) 0.5371(8) 0.6622(3) 0.100(2) Uani 1 1 d . U . . .
C21 C 0.1610(8) 0.7964(8) 0.8236(4) 0.139(4) Uani 1 1 d D U . . .
H21A H 0.122454 0.754027 0.811333 0.167 Uiso 1 1 calc R . . . .
H21B H 0.152775 0.851685 0.797103 0.167 Uiso 1 1 calc R . . . .
C22 C 0.9561(9) 0.2541(9) 0.9587(4) 0.137(4) Uani 1 1 d . U . . .
H22A H 0.898392 0.314641 0.965850 0.205 Uiso 1 1 calc GR . . . .
H22B H 1.018067 0.256098 0.976230 0.205 Uiso 1 1 calc GR . . . .
H22C H 0.932054 0.199876 0.974360 0.205 Uiso 1 1 calc GR . . . .
C23 C 0.2767(7) 0.5532(10) 0.9313(3) 0.140(4) Uani 1 1 d . U . . .
H23A H 0.291691 0.614851 0.933282 0.210 Uiso 1 1 calc GR . . . .
H23B H 0.329878 0.502430 0.949370 0.210 Uiso 1 1 calc GR . . . .
H23C H 0.205497 0.558846 0.950414 0.210 Uiso 1 1 calc GR . . . .
C24 C 0.4778(15) 0.7781(15) 0.8616(6) 0.092(4) Uani 0.5 1 d D U P A 1
H24A H 0.403130 0.819909 0.862348 0.110 Uiso 0.5 1 calc R . P A 1
H24B H 0.522664 0.807503 0.835083 0.110 Uiso 0.5 1 calc R . P A 1
C25 C 0.1420(7) 0.5888(11) 0.6842(5) 0.162(5) Uani 1 1 d . U . . .
H25A H 0.132425 0.582180 0.724999 0.243 Uiso 1 1 calc GR . . . .
H25B H 0.094568 0.560138 0.668022 0.243 Uiso 1 1 calc GR . . . .
H25C H 0.124738 0.657390 0.673852 0.243 Uiso 1 1 calc GR . . . .
C26 C 0.6501(11) 0.3691(9) 0.5373(4) 0.153(4) Uani 1 1 d . U . . .
H26A H 0.596558 0.405622 0.513427 0.229 Uiso 1 1 calc GR . . . .
H26B H 0.696447 0.311190 0.517762 0.229 Uiso 1 1 calc GR . . . .
H26C H 0.692999 0.409524 0.546024 0.229 Uiso 1 1 calc GR . . . .
C27 C 0.9616(12) -0.0241(10) 0.6127(6) 0.179(5) Uani 1 1 d D U . . .
H27A H 1.017579 0.007741 0.613073 0.215 Uiso 1 1 calc R . . . .
H27B H 0.950852 -0.029778 0.573306 0.215 Uiso 1 1 calc R . . . .
C28 C 0.363(3) 0.121(2) 0.8436(17) 0.150(10) Uani 0.5 1 d . U P B 1
H28A H 0.325431 0.085633 0.870314 0.225 Uiso 0.5 1 calc GR . P B 1
H28B H 0.428627 0.075191 0.826059 0.225 Uiso 0.5 1 calc GR . P B 1
H28C H 0.316888 0.151089 0.814795 0.225 Uiso 0.5 1 calc GR . P B 1
C29 C 0.2816(11) 0.4278(10) 0.6813(6) 0.170(5) Uani 1 1 d . U . . .
H29A H 0.268163 0.423957 0.722090 0.256 Uiso 1 1 calc R . . . .
H29B H 0.235449 0.398475 0.664456 0.256 Uiso 1 1 calc R . . . .
H29C H 0.356364 0.393007 0.669207 0.256 Uiso 1 1 calc R . . . .
C30 C 1.0374(10) 0.0661(10) 0.7533(6) 0.173(5) Uani 1 1 d D U . . .
H30A H 1.050912 0.002795 0.735572 0.207 Uiso 1 1 calc R . . . .
H30B H 0.990137 0.116350 0.731075 0.207 Uiso 1 1 calc R . . . .
C31 C 0.9988(15) -0.1244(10) 0.6384(8) 0.254(9) Uani 1 1 d D U . . .
H31A H 0.958712 -0.164520 0.625985 0.380 Uiso 1 1 calc GR . . . .
H31B H 0.986724 -0.119805 0.679211 0.380 Uiso 1 1 calc GR . . . .
H31C H 1.074961 -0.153593 0.626604 0.380 Uiso 1 1 calc GR . . . .
C32 C 0.2797(10) 0.5355(13) 0.5996(4) 0.186(6) Uani 1 1 d . U . . .
H32A H 0.258027 0.601777 0.584822 0.279 Uiso 1 1 calc GR . . . .
H32B H 0.239811 0.498035 0.584320 0.279 Uiso 1 1 calc GR . . . .
H32C H 0.356209 0.505809 0.588867 0.279 Uiso 1 1 calc GR . . . .
C33 C 0.9675(14) 0.6157(14) 0.8425(7) 0.095(4) Uani 0.5 1 d . U P C 1
H33A H 1.008470 0.557769 0.821271 0.143 Uiso 0.5 1 calc GR . P C 1
H33B H 1.016522 0.644042 0.857438 0.143 Uiso 0.5 1 calc GR . P C 1
H33C H 0.923704 0.662707 0.817989 0.143 Uiso 0.5 1 calc GR . P C 1
C34 C 0.1141(11) 0.8322(12) 0.8792(5) 0.220(8) Uani 1 1 d D U . . .
H34A H 0.040581 0.873190 0.877576 0.331 Uiso 1 1 calc GR . . . .
H34B H 0.155649 0.869935 0.892712 0.331 Uiso 1 1 calc GR . . . .
H34C H 0.114489 0.777481 0.904611 0.331 Uiso 1 1 calc GR . . . .
C35 C 0.7433(15) -0.0772(10) 0.8199(6) 0.208(7) Uani 1 1 d . U . . .
H35A H 0.772603 -0.146328 0.812072 0.312 Uiso 1 1 calc GR . . . .
H35B H 0.667287 -0.055368 0.815268 0.312 Uiso 1 1 calc GR . . . .
H35C H 0.752496 -0.065662 0.858408 0.312 Uiso 1 1 calc GR . . . .
C36 C 0.9570(14) 0.5219(13) 0.9377(7) 0.098(4) Uani 0.5 1 d . U P C 1
H36A H 0.907170 0.504418 0.966704 0.146 Uiso 0.5 1 calc GR . P C 1
H36B H 0.997341 0.557276 0.954632 0.146 Uiso 0.5 1 calc GR . P C 1
H36C H 1.006380 0.463171 0.920289 0.146 Uiso 0.5 1 calc GR . P C 1
C37 C 1.1421(10) 0.0878(12) 0.7550(7) 0.217(7) Uani 1 1 d D U . . .
H37A H 1.192347 0.058577 0.722756 0.325 Uiso 1 1 calc GR . . . .
H37B H 1.172155 0.061016 0.789523 0.325 Uiso 1 1 calc GR . . . .
H37C H 1.129289 0.157888 0.753895 0.325 Uiso 1 1 calc GR . . . .
C38 C 0.8143(14) 0.6832(14) 0.9231(7) 0.097(4) Uani 0.5 1 d . U P C 1
H38A H 0.773035 0.725836 0.895859 0.145 Uiso 0.5 1 calc GR . P C 1
H38B H 0.856412 0.717119 0.939821 0.145 Uiso 0.5 1 calc GR . P C 1
H38C H 0.765725 0.664947 0.952478 0.145 Uiso 0.5 1 calc GR . P C 1
C39 C 0.7027(15) 0.0523(12) 0.5411(6) 0.219(7) Uani 1 1 d D U . . .
H39A H 0.770309 0.016979 0.523071 0.263 Uiso 0.5 1 calc R . P D 2
H39 H 0.688166 -0.006416 0.551902 0.263 Uiso 0.5 1 calc R . P E 1
C40 C 0.9898(17) 0.4009(15) 0.5479(8) 0.113(5) Uani 0.5 1 d . U P F 1
H40A H 0.918515 0.435324 0.537780 0.169 Uiso 0.5 1 calc GR . P F 1
H40B H 1.043611 0.410043 0.518196 0.169 Uiso 0.5 1 calc GR . P F 1
H40C H 0.999725 0.426394 0.582943 0.169 Uiso 0.5 1 calc GR . P F 1
C41 C 0.7662(13) 0.0718(11) 0.9633(6) 0.197(5) Uani 1 1 d D U . . .
H41A H 0.693033 0.077760 0.955367 0.236 Uiso 1 1 calc R . . . .
H41B H 0.763539 0.126863 0.986587 0.236 Uiso 1 1 calc R . . . .
C42 C 0.2873(19) 0.261(2) 0.9014(12) 0.131(7) Uani 0.5 1 d . U P B 1
H42A H 0.246338 0.303143 0.873776 0.197 Uiso 0.5 1 calc GR . P B 1
H42B H 0.306787 0.300695 0.927449 0.197 Uiso 0.5 1 calc GR . P B 1
H42C H 0.243958 0.224141 0.922072 0.197 Uiso 0.5 1 calc GR . P B 1
C43 C 0.7890(13) 0.7171(12) 0.6861(6) 0.217(8) Uani 1 1 d . U . . .
H43A H 0.796920 0.669200 0.657338 0.326 Uiso 1 1 calc GR . . . .
H43B H 0.853757 0.700427 0.704744 0.326 Uiso 1 1 calc GR . . . .
H43C H 0.777303 0.781182 0.668612 0.326 Uiso 1 1 calc GR . . . .
C44 C 0.5729(14) 0.7126(18) 0.5688(8) 0.114(5) Uani 0.5 1 d D U P G 1
H44A H 0.566668 0.782252 0.567581 0.136 Uiso 0.5 1 calc R . P G 1
H44B H 0.513830 0.702552 0.551082 0.136 Uiso 0.5 1 calc R . P G 1
C45 C 1.0074(15) 0.2472(15) 0.4973(6) 0.110(4) Uani 0.5 1 d D U P F 1
H45A H 1.031426 0.176645 0.501211 0.166 Uiso 0.5 1 calc GR . P F 1
H45B H 1.057795 0.267758 0.470139 0.166 Uiso 0.5 1 calc GR . P F 1
H45C H 0.936675 0.267883 0.484375 0.166 Uiso 0.5 1 calc GR . P F 1
C46 C 0.5133(17) 0.7757(17) 0.9211(7) 0.126(5) Uani 0.5 1 d D U P A 1
H46A H 0.578016 0.721413 0.923885 0.189 Uiso 0.5 1 calc GR . P A 1
H46B H 0.456364 0.767816 0.949184 0.189 Uiso 0.5 1 calc GR . P A 1
H46C H 0.527630 0.836261 0.927432 0.189 Uiso 0.5 1 calc GR . P A 1
C47 C 0.4017(14) 0.8930(10) 0.7007(10) 0.280(11) Uani 1 1 d D U . . .
H47A H 0.351099 0.945182 0.682049 0.420 Uiso 1 1 calc GR . . . .
H47B H 0.473808 0.883418 0.681736 0.420 Uiso 1 1 calc GR . . . .
H47C H 0.399274 0.910210 0.739749 0.420 Uiso 1 1 calc GR . . . .
C48 C 1.1048(15) 0.2306(15) 0.5810(8) 0.111(4) Uani 0.5 1 d . U P F 1
H48A H 1.113487 0.262600 0.614102 0.167 Uiso 0.5 1 calc GR . P F 1
H48B H 1.167360 0.223150 0.553321 0.167 Uiso 0.5 1 calc GR . P F 1
H48C H 1.097613 0.166787 0.591699 0.167 Uiso 0.5 1 calc GR . P F 1
C49 C 0.6836(16) 0.6509(19) 0.5402(10) 0.147(6) Uani 0.5 1 d D U P G 1
H49A H 0.735832 0.685983 0.541109 0.221 Uiso 0.5 1 calc GR . P G 1
H49B H 0.677526 0.638987 0.501346 0.221 Uiso 0.5 1 calc GR . P G 1
H49C H 0.707048 0.589199 0.560215 0.221 Uiso 0.5 1 calc GR . P G 1
C50 C 0.8144(17) -0.0239(13) 0.9929(8) 0.278(10) Uani 1 1 d D U . . .
H50A H 0.770486 -0.027117 1.028332 0.417 Uiso 1 1 calc R . . . .
H50B H 0.816708 -0.077496 0.969157 0.417 Uiso 1 1 calc R . . . .
H50C H 0.886797 -0.028684 1.000192 0.417 Uiso 1 1 calc R . . . .
C51 C 0.457(2) 0.140(3) 0.9220(12) 0.171(10) Uani 0.5 1 d . U P B 1
H51A H 0.431665 0.087467 0.938221 0.257 Uiso 0.5 1 calc GR . P B 1
H51B H 0.449736 0.187869 0.950940 0.257 Uiso 0.5 1 calc GR . P B 1
H51C H 0.532549 0.114875 0.907065 0.257 Uiso 0.5 1 calc GR . P B 1
C52 C 0.2803(18) 0.231(2) 0.8377(12) 0.159(7) Uani 0.5 1 d . U P B 2
H52A H 0.302104 0.223412 0.797484 0.238 Uiso 0.5 1 calc GR . P B 2
H52B H 0.244363 0.299514 0.845892 0.238 Uiso 0.5 1 calc GR . P B 2
H52C H 0.231486 0.193446 0.849796 0.238 Uiso 0.5 1 calc GR . P B 2
C53 C 0.362(3) 0.231(3) 0.9284(11) 0.163(10) Uani 0.5 1 d . U P B 2
H53A H 0.316830 0.198053 0.951059 0.245 Uiso 0.5 1 calc GR . P B 2
H53B H 0.324127 0.300499 0.926781 0.245 Uiso 0.5 1 calc GR . P B 2
H53C H 0.428061 0.221279 0.945301 0.245 Uiso 0.5 1 calc GR . P B 2
C54 C 0.605(2) 0.026(3) 0.5263(18) 0.26(2) Uani 0.4 1 d D U P H 2
H54A H 0.631087 -0.031356 0.502575 0.395 Uiso 0.4 1 d R . P H 2
H54B H 0.545317 0.020204 0.553035 0.395 Uiso 0.4 1 d R . P H 2
H54C H 0.581397 0.083734 0.502935 0.395 Uiso 0.4 1 d R . P H 2
C55 C 0.731(2) 0.0811(18) 0.4802(7) 0.237(14) Uani 0.6 1 d D U P H 1
H55A H 0.731433 0.029842 0.455258 0.355 Uiso 0.6 1 calc R . P H 1
H55B H 0.677863 0.141337 0.470661 0.355 Uiso 0.6 1 calc R . P H 1
H55C H 0.801590 0.090495 0.476086 0.355 Uiso 0.6 1 calc R . P H 1
C56 C 0.416(3) 0.0814(18) 0.8556(16) 0.159(13) Uani 0.5 1 d . U P B 2
H56A H 0.352488 0.069114 0.844808 0.239 Uiso 0.5 1 calc GR . P B 2
H56B H 0.440105 0.040422 0.887723 0.239 Uiso 0.5 1 calc GR . P B 2
H56C H 0.472683 0.066690 0.824190 0.239 Uiso 0.5 1 calc GR . P B 2
C57 C 0.618(2) 0.7377(18) 0.5274(11) 0.165(7) Uani 0.5 1 d D U P G 2
H57A H 0.552207 0.788417 0.520819 0.247 Uiso 0.5 1 calc GR . P G 2
H57B H 0.660473 0.716230 0.491547 0.247 Uiso 0.5 1 calc GR . P G 2
H57C H 0.659016 0.763137 0.550363 0.247 Uiso 0.5 1 calc GR . P G 2
C58 C 0.590(2) 0.6506(19) 0.5583(9) 0.140(6) Uani 0.5 1 d D U P G 2
H58A H 0.648175 0.589760 0.550573 0.168 Uiso 0.5 1 calc R . P G 2
H58B H 0.523437 0.643458 0.546814 0.168 Uiso 0.5 1 calc R . P G 2
C59 C 0.9606(17) 0.3302(17) 0.4962(8) 0.123(5) Uani 0.5 1 d . U P F 2
H59A H 0.928336 0.284530 0.482659 0.184 Uiso 0.5 1 calc GR . P F 2
H59B H 1.020811 0.334484 0.469282 0.184 Uiso 0.5 1 calc GR . P F 2
H59C H 0.907362 0.394014 0.500332 0.184 Uiso 0.5 1 calc GR . P F 2
C60 C 1.0888(15) 0.1949(11) 0.5424(9) 0.128(5) Uani 0.5 1 d D U P F 2
H60A H 1.123510 0.170758 0.575962 0.192 Uiso 0.5 1 calc GR . P F 2
H60B H 1.141919 0.203563 0.512187 0.192 Uiso 0.5 1 calc GR . P F 2
H60C H 1.055598 0.148279 0.530927 0.192 Uiso 0.5 1 calc GR . P F 2
C61 C 1.0409(14) 0.3802(13) 0.5724(7) 0.093(4) Uani 0.5 1 d . U P F 2
H61A H 0.980489 0.439460 0.576226 0.140 Uiso 0.5 1 calc GR . P F 2
H61B H 1.095823 0.389798 0.543614 0.140 Uiso 0.5 1 calc GR . P F 2
H61C H 1.070557 0.364511 0.608142 0.140 Uiso 0.5 1 calc GR . P F 2
C62 C 0.8379(15) 0.6129(16) 0.9510(7) 0.109(4) Uani 0.5 1 d . U P C 2
H62A H 0.762357 0.647516 0.949208 0.164 Uiso 0.5 1 calc GR . P C 2
H62B H 0.871164 0.653980 0.968336 0.164 Uiso 0.5 1 calc GR . P C 2
H62C H 0.844526 0.553551 0.973214 0.164 Uiso 0.5 1 calc GR . P C 2
C63 C 0.9127(17) 0.6706(16) 0.8624(8) 0.115(5) Uani 0.5 1 d . U P C 2
H63A H 0.931012 0.656216 0.822503 0.173 Uiso 0.5 1 calc GR . P C 2
H63B H 0.971788 0.685429 0.876761 0.173 Uiso 0.5 1 calc GR . P C 2
H63C H 0.848410 0.726283 0.867803 0.173 Uiso 0.5 1 calc GR . P C 2
C64 C 1.0071(14) 0.5112(14) 0.9013(8) 0.102(4) Uani 0.5 1 d . U P C 2
H64A H 0.996266 0.455806 0.923247 0.153 Uiso 0.5 1 calc GR . P C 2
H64B H 1.047505 0.542399 0.921339 0.153 Uiso 0.5 1 calc GR . P C 2
H64C H 1.046873 0.489188 0.864958 0.153 Uiso 0.5 1 calc GR . P C 2
C0AA C 0.4597(18) 0.7437(16) 0.8992(10) 0.127(5) Uani 0.5 1 d D U P A 2
H0AA H 0.382663 0.774414 0.910394 0.152 Uiso 0.5 1 calc R . P A 2
H0AB H 0.494620 0.705496 0.930400 0.152 Uiso 0.5 1 calc R . P A 2
C1AA C 0.518(2) 0.8145(19) 0.8707(11) 0.157(7) Uani 0.5 1 d D U P A 2
H1AA H 0.593503 0.779138 0.859986 0.236 Uiso 0.5 1 calc GR . P A 2
H1AB H 0.513315 0.865560 0.896924 0.236 Uiso 0.5 1 calc GR . P A 2
H1AC H 0.485222 0.843437 0.837376 0.236 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.936(4) . ?
Cu1 O3 2.388(3) . ?
Cu1 O5 1.978(4) . ?
Cu1 O8 1.953(4) . ?
Cu1 O10 1.928(4) . ?
Cu2 O3 1.942(4) . ?
Cu2 O4 1.932(4) . ?
Cu2 O12 1.948(4) . ?
Cu2 O19 1.980(4) . ?
Cu3 O1 1.960(4) . ?
Cu3 O3 1.972(4) . ?
Cu3 O11 1.980(4) . ?
Cu3 O18 1.938(4) . ?
Ti1 O2 1.918(4) . ?
Ti1 O6 2.070(4) . ?
Ti1 O7 1.785(4) . ?
Ti1 O8 1.927(4) . ?
Ti1 O9 2.080(4) . ?
Ti1 O16 2.012(4) . ?
Ti2 O1 2.012(3) . ?
Ti2 O7 1.832(4) . ?
Ti2 O11 1.953(4) . ?
Ti2 O14 2.077(4) . ?
Ti2 O15 2.075(4) . ?
Ti2 O25 1.785(5) . ?
Ti3 O4 1.889(4) . ?
Ti3 O6 1.830(4) . ?
Ti3 O8 1.886(4) . ?
Ti3 O13 2.033(4) . ?
Ti3 O17 2.042(4) . ?
Ti3 O21 2.066(4) . ?
Ti4 O1 2.004(4) . ?
Ti4 O5 1.972(4) . ?
Ti4 O14 1.989(4) . ?
Ti4 O20 2.129(4) . ?
Ti4 O22 1.786(4) . ?
Ti4 O23 1.830(4) . ?
Ti5 O4 1.920(4) . ?
Ti5 O19 1.947(5) . ?
Ti5 O21 1.976(5) . ?
Ti5 O28 1.790(6) . ?
Ti5 O29 1.755(6) . ?
Ti6 O6 2.029(4) . ?
Ti6 O13 2.002(4) . ?
Ti6 O16 2.042(5) . ?
Ti6 O24 2.072(5) . ?
Ti6 O26 1.793(6) . ?
Ti6 O27 1.795(5) . ?
O2 C6 1.436(7) . ?
O3 C4 1.434(6) . ?
O5 C10 1.434(7) . ?
O9 C5 1.239(7) . ?
O10 C1 1.262(8) . ?
O11 C19 1.405(9) . ?
O12 C2 1.230(8) . ?
O13 C7 1.443(8) . ?
O14 C16 1.444(9) . ?
O15 C3 1.276(7) . ?
O16 C17 1.424(9) . ?
O17 C1 1.249(8) . ?
O18 C2 1.265(7) . ?
O19 C11 1.404(8) . ?
O20 C3 1.241(7) . ?
O21 C18 1.422(8) . ?
O22 C21 1.406(9) . ?
O23 C24 1.383(19) . ?
O23 C0AA 1.56(2) . ?
O24 C5 1.254(8) . ?
O25 C44 1.34(2) . ?
O25 C58 1.55(2) . ?
O26 C27 1.423(13) . ?
O27 C39 1.357(12) . ?
C1 C13 1.533(10) . ?
O28 C30 1.510(13) . ?
O29 C41 1.388(14) . ?
C2 C8 1.509(10) . ?
C3 C20 1.535(10) . ?
C4 C9 1.501(9) . ?
C5 C12 1.540(10) . ?
C6 C14 1.501(10) . ?
C7 C15 1.489(11) . ?
C8 C33 1.544(18) . ?
C8 C36 1.538(17) . ?
C8 C38 1.582(18) . ?
C8 C62 1.488(18) . ?
C8 C63 1.42(2) . ?
C8 C64 1.578(19) . ?
C10 C23 1.508(11) . ?
C11 C22 1.496(12) . ?
C12 C40 1.49(2) . ?
C12 C45 1.531(9) . ?
C12 C48 1.550(19) . ?
C12 C59 1.56(2) . ?
C12 C60 1.529(9) . ?
C12 C61 1.561(19) . ?
C13 C28 1.38(3) . ?
C13 C42 1.49(2) . ?
C13 C51 1.60(2) . ?
C13 C52 1.63(3) . ?
C13 C53 1.43(2) . ?
C13 C56 1.56(3) . ?
C16 C47 1.417(14) . ?
C17 C26 1.430(12) . ?
C18 C35 1.425(14) . ?
C19 C43 1.354(14) . ?
C20 C25 1.490(12) . ?
C20 C29 1.548(15) . ?
C20 C32 1.472(12) . ?
C21 C34 1.425(12) . ?
C24 C46 1.528(9) . ?
C27 C31 1.486(9) . ?
C30 C37 1.491(9) . ?
C39 C54 1.513(10) . ?
C39 C55 1.508(10) . ?
C41 C50 1.496(9) . ?
C44 C49 1.530(10) . ?
C57 C58 1.527(10) . ?
C0AA C1AA 1.526(10) . ?

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 Cu1 O3 79.01(13) . . ?
O1 Cu1 O5 79.00(15) . . ?
O1 Cu1 O8 93.75(15) . . ?
O5 Cu1 O3 92.66(14) . . ?
O8 Cu1 O3 90.59(14) . . ?
O8 Cu1 O5 171.32(16) . . ?
O10 Cu1 O1 166.28(18) . . ?
O10 Cu1 O3 108.31(17) . . ?
O10 Cu1 O5 88.92(18) . . ?
O10 Cu1 O8 97.69(18) . . ?
O3 Cu2 O12 93.99(17) . . ?
O3 Cu2 O19 156.15(18) . . ?
O4 Cu2 O3 97.30(16) . . ?
O4 Cu2 O12 167.08(17) . . ?
O4 Cu2 O19 76.13(17) . . ?
O12 Cu2 O19 91.02(18) . . ?
O1 Cu3 O3 89.70(14) . . ?
O1 Cu3 O11 80.49(15) . . ?
O3 Cu3 O11 162.97(16) . . ?
O18 Cu3 O1 168.82(17) . . ?
O18 Cu3 O3 95.57(16) . . ?
O18 Cu3 O11 96.59(17) . . ?
O2 Ti1 O6 93.48(16) . . ?
O2 Ti1 O8 93.49(15) . . ?
O2 Ti1 O9 87.90(16) . . ?
O2 Ti1 O16 166.48(18) . . ?
O6 Ti1 O9 83.63(16) . . ?
O7 Ti1 O2 99.13(18) . . ?
O7 Ti1 O6 167.22(17) . . ?
O7 Ti1 O8 103.00(17) . . ?
O7 Ti1 O9 94.65(17) . . ?
O7 Ti1 O16 91.56(18) . . ?
O8 Ti1 O6 78.19(15) . . ?
O8 Ti1 O9 161.82(17) . . ?
O8 Ti1 O16 92.13(16) . . ?
O16 Ti1 O6 75.67(17) . . ?
O16 Ti1 O9 82.97(17) . . ?
O1 Ti2 O14 76.40(15) . . ?
O1 Ti2 O15 86.23(15) . . ?
O7 Ti2 O1 90.04(16) . . ?
O7 Ti2 O11 95.33(17) . . ?
O7 Ti2 O14 165.43(17) . . ?
O7 Ti2 O15 90.63(18) . . ?
O11 Ti2 O1 79.86(15) . . ?
O11 Ti2 O14 87.60(17) . . ?
O11 Ti2 O15 164.85(16) . . ?
O15 Ti2 O14 83.28(18) . . ?
O25 Ti2 O1 169.62(19) . . ?
O25 Ti2 O7 100.34(19) . . ?
O25 Ti2 O11 99.27(19) . . ?
O25 Ti2 O14 93.25(19) . . ?
O25 Ti2 O15 93.33(18) . . ?
O4 Ti3 O13 164.06(18) . . ?
O4 Ti3 O17 96.42(17) . . ?
O4 Ti3 O21 74.10(17) . . ?
O6 Ti3 O4 101.78(17) . . ?
O6 Ti3 O8 85.52(16) . . ?
O6 Ti3 O13 78.12(17) . . ?
O6 Ti3 O17 161.76(18) . . ?
O6 Ti3 O21 96.56(18) . . ?
O8 Ti3 O4 91.98(16) . . ?
O8 Ti3 O13 103.86(17) . . ?
O8 Ti3 O17 92.73(17) . . ?
O8 Ti3 O21 166.07(17) . . ?
O13 Ti3 O17 84.72(18) . . ?
O13 Ti3 O21 90.03(18) . . ?
O17 Ti3 O21 89.50(19) . . ?
O1 Ti4 O20 85.18(16) . . ?
O5 Ti4 O1 77.55(15) . . ?
O5 Ti4 O14 152.46(18) . . ?
O5 Ti4 O20 81.95(17) . . ?
O14 Ti4 O1 78.59(15) . . ?
O14 Ti4 O20 82.54(18) . . ?
O22 Ti4 O1 172.6(2) . . ?
O22 Ti4 O5 101.3(2) . . ?
O22 Ti4 O14 100.5(2) . . ?
O22 Ti4 O20 87.4(2) . . ?
O22 Ti4 O23 98.0(2) . . ?
O23 Ti4 O1 89.42(17) . . ?
O23 Ti4 O5 98.08(19) . . ?
O23 Ti4 O14 95.2(2) . . ?
O23 Ti4 O20 174.47(19) . . ?
O4 Ti5 O19 77.19(17) . . ?
O4 Ti5 O21 75.56(17) . . ?
O19 Ti5 O21 148.60(18) . . ?
O28 Ti5 O4 135.0(2) . . ?
O28 Ti5 O19 94.2(2) . . ?
O28 Ti5 O21 94.2(2) . . ?
O29 Ti5 O4 118.4(3) . . ?
O29 Ti5 O19 103.6(3) . . ?
O29 Ti5 O21 102.9(3) . . ?
O29 Ti5 O28 106.5(3) . . ?
O6 Ti6 O16 75.91(16) . . ?
O6 Ti6 O24 86.65(17) . . ?
O13 Ti6 O6 74.45(16) . . ?
O13 Ti6 O16 90.93(18) . . ?
O13 Ti6 O24 161.01(18) . . ?
O16 Ti6 O24 82.52(19) . . ?
O26 Ti6 O6 98.1(2) . . ?
O26 Ti6 O13 97.5(2) . . ?
O26 Ti6 O16 168.1(2) . . ?
O26 Ti6 O24 86.9(2) . . ?
O26 Ti6 O27 97.7(3) . . ?
O27 Ti6 O6 163.2(2) . . ?
O27 Ti6 O13 98.0(2) . . ?
O27 Ti6 O16 89.4(2) . . ?
O27 Ti6 O24 99.7(2) . . ?
Cu1 O1 Cu3 102.57(16) . . ?
Cu1 O1 Ti2 142.34(19) . . ?
Cu1 O1 Ti4 101.51(15) . . ?
Cu3 O1 Ti2 98.39(15) . . ?
Cu3 O1 Ti4 105.02(16) . . ?
Ti4 O1 Ti2 102.79(16) . . ?
C6 O2 Ti1 125.8(3) . . ?
Cu2 O3 Cu1 119.85(17) . . ?
Cu2 O3 Cu3 104.11(16) . . ?
Cu3 O3 Cu1 87.86(13) . . ?
C4 O3 Cu1 113.4(3) . . ?
C4 O3 Cu2 111.9(3) . . ?
C4 O3 Cu3 117.4(3) . . ?
Ti3 O4 Cu2 133.4(2) . . ?
Ti3 O4 Ti5 107.32(18) . . ?
Ti5 O4 Cu2 104.73(18) . . ?
Ti4 O5 Cu1 101.19(16) . . ?
C10 O5 Cu1 127.6(4) . . ?
C10 O5 Ti4 124.0(4) . . ?
Ti3 O6 Ti1 96.44(17) . . ?
Ti3 O6 Ti6 106.79(19) . . ?
Ti6 O6 Ti1 102.59(17) . . ?
Ti1 O7 Ti2 140.8(2) . . ?
Ti1 O8 Cu1 130.4(2) . . ?
Ti3 O8 Cu1 124.90(18) . . ?
Ti3 O8 Ti1 99.59(17) . . ?
C5 O9 Ti1 132.0(5) . . ?
C1 O10 Cu1 133.7(4) . . ?
Ti2 O11 Cu3 99.74(17) . . ?
C19 O11 Cu3 124.0(5) . . ?
C19 O11 Ti2 129.9(5) . . ?
C2 O12 Cu2 131.7(4) . . ?
Ti6 O13 Ti3 100.42(19) . . ?
C7 O13 Ti3 133.0(4) . . ?
C7 O13 Ti6 126.5(4) . . ?
Ti4 O14 Ti2 101.05(18) . . ?
C16 O14 Ti2 123.9(5) . . ?
C16 O14 Ti4 126.0(4) . . ?
C3 O15 Ti2 130.0(4) . . ?
Ti1 O16 Ti6 104.20(19) . . ?
C17 O16 Ti1 126.9(4) . . ?
C17 O16 Ti6 128.8(4) . . ?
C1 O17 Ti3 134.2(4) . . ?
C2 O18 Cu3 127.6(4) . . ?
Ti5 O19 Cu2 101.90(19) . . ?
C11 O19 Cu2 128.7(5) . . ?
C11 O19 Ti5 129.2(4) . . ?
C3 O20 Ti4 130.2(4) . . ?
Ti5 O21 Ti3 98.73(18) . . ?
C18 O21 Ti3 132.7(5) . . ?
C18 O21 Ti5 126.6(5) . . ?
C21 O22 Ti4 155.8(6) . . ?
C24 O23 Ti4 128.5(7) . . ?
C0AA O23 Ti4 131.7(9) . . ?
C5 O24 Ti6 129.9(4) . . ?
C44 O25 Ti2 163.3(11) . . ?
C58 O25 Ti2 130.9(9) . . ?
C27 O26 Ti6 140.6(7) . . ?
C39 O27 Ti6 146.0(9) . . ?
O10 C1 C13 116.8(7) . . ?
O17 C1 O10 125.3(6) . . ?
O17 C1 C13 117.9(7) . . ?
C30 O28 Ti5 132.1(6) . . ?
C41 O29 Ti5 145.2(7) . . ?
O12 C2 O18 126.3(6) . . ?
O12 C2 C8 118.5(6) . . ?
O18 C2 C8 115.2(6) . . ?
O15 C3 C20 117.0(6) . . ?
O20 C3 O15 124.7(6) . . ?
O20 C3 C20 118.3(6) . . ?
O3 C4 C9 110.5(5) . . ?
O9 C5 O24 125.3(7) . . ?
O9 C5 C12 118.1(7) . . ?
O24 C5 C12 116.6(6) . . ?
O2 C6 C14 111.2(6) . . ?
O13 C7 C15 110.9(7) . . ?
C2 C8 C33 104.9(8) . . ?
C2 C8 C36 112.3(9) . . ?
C2 C8 C38 108.9(8) . . ?
C2 C8 C64 109.6(9) . . ?
C33 C8 C38 110.3(11) . . ?
C36 C8 C33 113.0(10) . . ?
C36 C8 C38 107.3(10) . . ?
C62 C8 C2 106.5(9) . . ?
C62 C8 C64 104.6(11) . . ?
C63 C8 C2 115.9(10) . . ?
C63 C8 C62 111.9(13) . . ?
C63 C8 C64 107.8(12) . . ?
O5 C10 C23 108.7(6) . . ?
O19 C11 C22 111.4(7) . . ?
C5 C12 C48 105.4(9) . . ?
C5 C12 C59 108.2(9) . . ?
C5 C12 C61 113.0(8) . . ?
C40 C12 C5 109.5(10) . . ?
C40 C12 C45 110.5(12) . . ?
C40 C12 C48 115.7(13) . . ?
C45 C12 C5 110.5(9) . . ?
C45 C12 C48 105.0(11) . . ?
C60 C12 C5 111.0(10) . . ?
C60 C12 C59 104.5(12) . . ?
C60 C12 C61 116.9(12) . . ?
C61 C12 C59 102.2(12) . . ?
C1 C13 C51 103.9(10) . . ?
C1 C13 C52 98.9(10) . . ?
C1 C13 C56 110.1(12) . . ?
C28 C13 C1 113.1(17) . . ?
C28 C13 C42 110.6(19) . . ?
C28 C13 C51 109(2) . . ?
C42 C13 C1 115.4(12) . . ?
C42 C13 C51 104.5(16) . . ?
C53 C13 C1 111.4(12) . . ?
C53 C13 C52 109.6(19) . . ?
C53 C13 C56 126.3(19) . . ?
C56 C13 C52 95.9(18) . . ?
C47 C16 O14 114.4(11) . . ?
O16 C17 C26 111.7(8) . . ?
O21 C18 C35 111.9(9) . . ?
C43 C19 O11 117.3(11) . . ?
C3 C20 C29 105.9(7) . . ?
C25 C20 C3 110.4(8) . . ?
C25 C20 C29 107.5(9) . . ?
C32 C20 C3 112.4(7) . . ?
C32 C20 C25 114.5(8) . . ?
C32 C20 C29 105.6(11) . . ?
O22 C21 C34 111.9(10) . . ?
O23 C24 C46 113.8(16) . . ?
O26 C27 C31 112.2(12) . . ?
C37 C30 O28 108.4(12) . . ?
O27 C39 C54 126.3(16) . . ?
O27 C39 C55 111.7(14) . . ?
O29 C41 C50 105.5(12) . . ?
O25 C44 C49 102.1(16) . . ?
C57 C58 O25 104.1(19) . . ?
C1AA C0AA O23 88.8(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.927
_oxdiff_exptl_absorpt_empirical_full_min 0.624
####################################################################### 
# 
# 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_PTC-368
_database_code_depnum_ccdc_archive 'CCDC 2264422'
loop_
_audit_author_name
_audit_author_address
'Xin Lin'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H114 Br2 Cu2 O34 Ti8'
_chemical_formula_sum            'C60 H114 Br2 Cu2 O34 Ti8'
_chemical_formula_weight         2049.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Cu C O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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'
Br Br -0.9516 1.0398 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.8874 3.6899 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3614 1.4656 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6608(2)
_cell_length_b                   19.3473(4)
_cell_length_c                   20.8404(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.041(2)
_cell_angle_gamma                90
_cell_volume                     4700.92(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.5340
_cell_measurement_theta_min      2.7110
_shelx_estimated_absorpt_T_max   0.542
_shelx_estimated_absorpt_T_min   0.229
_exptl_absorpt_coefficient_mu    6.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34527
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.381
_diffrn_reflns_theta_min         2.710
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  71.00   0.50    0.60    --   76.57 -38.00   0.00  142
  2  ω     62.00 108.00   0.50    0.60    --   76.57-125.00 -90.00   92
  3  ω     40.00  96.00   0.50    0.60    --   76.57 -57.00 -30.00  112
  4  ω      9.00  70.00   0.50    0.60    --   76.57 -38.00  60.00  122
  5  ω     80.00 105.00   0.50    0.60    --   76.57 156.00-139.00   50
  6  ω     12.00  38.00   0.50    0.15    --   -0.78 -99.00 -90.00   52
  7  ω      2.00  39.00   0.50    0.15    --   -0.78 -99.00  60.00   74
  8  ω     -7.00  20.00   0.50    0.15    --   -0.78 -99.00-180.00   54
  9  ω   -102.00 -58.00   0.50    0.60    --  -78.14 120.00  64.00   88
 10  ω   -129.00-101.00   0.50    0.60    --  -78.14 156.00-139.00   56
 11  ω    -24.00  67.00   0.50    0.15    --   -0.78  57.00-180.00  182
 12  ω    -68.00 -26.00   0.50    0.60    --  -78.14  38.00  30.00   84
 13  ω   -151.00 -90.00   0.50    0.60    --  -78.14 -99.00  90.00  122
 14  ω   -136.00 -84.00   0.50    0.60    --  -78.14-125.00 120.00  104
 15  ω   -127.00-101.00   0.50    0.60    --  -78.14-120.00 -20.00   52
 16  ω   -135.00 -99.00   0.50    0.60    --  -78.14 -99.00   0.00   72
 17  ω   -115.00 -90.00   0.50    0.60    --  -78.14-125.00 -90.00   50
 18  ω   -142.00-117.00   0.50    0.60    --  -78.14-125.00 -90.00   50
 19  ω   -137.00 -63.00   0.50    0.60    --  -78.14-156.00-176.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0469930000
_diffrn_orient_matrix_UB_12      0.0631382000
_diffrn_orient_matrix_UB_13      0.0007028000
_diffrn_orient_matrix_UB_21      -0.0994211000
_diffrn_orient_matrix_UB_22      0.0267720000
_diffrn_orient_matrix_UB_23      0.0194741000
_diffrn_orient_matrix_UB_31      0.0332513000
_diffrn_orient_matrix_UB_32      -0.0092260000
_diffrn_orient_matrix_UB_33      0.0612540000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6615
_reflns_number_total             10422
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         10422
_refine_ls_number_restraints     1168
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0886
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1320P)²+8.9736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2390
_refine_ls_wR_factor_ref         0.2675
_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
 C17-C25
 1.54 with sigma of 0.01
 C15-C24
 1.54 with sigma of 0.02
 C24-C15
 1.54 with sigma of 0.01
 C19-C18
 1.54 with sigma of 0.01
 C14-C10
 1.54 with sigma of 0.01
 C26-C27
 1.54 with sigma of 0.02
 C31-C32
 1.54 with sigma of 0.01
 O17-C29
 1.5 with sigma of 0.02
 O18-C31
 1.5 with sigma of 0.02
 C34-C33
 1.54 with sigma of 0.01
 C21-C20
 1.54 with sigma of 0.01
 C36-C35
 1.54 with sigma of 0.01
 C36-C37
 1.54 with sigma of 0.01
 C35-C38
 1.54 with sigma of 0.01
 Ti4-O18
 2 with sigma of 0.02
 C30-C29
 1.54 with sigma of 0.01
 C23-C22
 1.54 with sigma of 0.01
 C1AA-C0AA
 1.54 with sigma of 0.01
 C3AA-C2AA
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O18) \\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O17) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C33) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2AA) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C1AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O14(0.6) C15(0.5) H15A(0.5) H15B(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 C18(0.5) H18A(0.5) H18B(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20(0.6)
 H20A(0.6) H20B(0.6) C21(0.6) H21A(0.6) H21B(0.6) H21C(0.6) C24(0.5) H24A(0.5)
 H24B(0.5) H24C(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C26(0.5) H26A(0.5)
 H26B(0.5) H26C(0.5) C27(0.5) H27A(0.5) H27B(0.5) O17(0.35) O18(0.65) C29(0.6)
 H29A(0.6) H29B(0.6) C30(0.6) H30A(0.6) H30B(0.6) H30C(0.6) C31(0.4) H31A(0.4)
 H31B(0.4) C32(0.4) H32A(0.4) H32B(0.4) H32C(0.4) C33(0.4) H33A(0.4) H33B(0.4)
 C34(0.4) H34A(0.4) H34B(0.4) H34C(0.4) C35(0.35) H35A(0.35) H35B(0.35)
 C36(0.65) H36A(0.65) H36B(0.65) H36C(0.65) C37(0.65) H37A(0.65) H37B(0.65)
 C38(0.35) H38A(0.35) H38B(0.35) H38C(0.35) C1AA(0.5) H1AA(0.5) H1AB(0.5)
 H1AC(0.5) C0AA(0.5) H0AB(0.5) H0AA(0.5) C2AA(0.5) H2AA(0.5) H2AB(0.5)
 C3AA(0.5) H3AA(0.5) H3AB(0.5) H3AC(0.5) O20(0.4)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C10(H10A,H10B), C12(H12A,H12B), C15(H15A,H15B),
 C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B), C27(H27A,H27B),
  C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,
 H37B), C0AA(H0AB,H0AA), C2AA(H2AA,H2AB)
6.b Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C3AA(H3AA,H3AB,H3AC)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C11(H11), C13(H13)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C1AA(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74311(9) 0.68668(6) 0.38543(5) 0.0638(3) Uani 1 1 d . U . . .
Br02 Br 0.93414(8) 0.65169(7) 0.37616(7) 0.1137(4) Uani 1 1 d . U . . .
Ti1 Ti 0.58093(10) 0.72249(6) 0.49026(5) 0.0535(3) Uani 1 1 d . U . . .
Ti2 Ti 0.51203(10) 0.66186(6) 0.31958(5) 0.0552(3) Uani 1 1 d . U . . .
Ti3 Ti 0.57788(11) 0.81353(6) 0.36147(6) 0.0602(3) Uani 1 1 d . U . . .
Ti4 Ti 0.46515(11) 0.56614(6) 0.45750(6) 0.0599(3) Uani 1 1 d D U . . .
O1 O 0.4031(4) 0.7310(2) 0.4919(2) 0.0585(10) Uani 1 1 d . U . . .
O2 O 0.5774(3) 0.7159(2) 0.39359(18) 0.0487(9) Uani 1 1 d . U . . .
O3 O 0.5596(4) 0.6275(2) 0.49453(19) 0.0576(10) Uani 1 1 d . U . . .
O4 O 0.4767(4) 0.5908(2) 0.37539(19) 0.0595(11) Uani 1 1 d . U . . .
O5 O 0.5679(4) 0.4870(2) 0.4584(2) 0.0710(13) Uani 1 1 d . U . . .
O6 O 0.3284(4) 0.6258(2) 0.4772(2) 0.0637(11) Uani 1 1 d . U . . .
O7 O 0.3537(4) 0.7040(3) 0.3375(2) 0.0613(11) Uani 1 1 d . U . . .
O8 O 0.5735(4) 0.8222(2) 0.4566(2) 0.0636(11) Uani 1 1 d . U . . .
O9 O 0.3965(4) 0.8119(2) 0.3672(2) 0.0643(11) Uani 1 1 d . U . . .
O10 O 0.5885(5) 0.7472(3) 0.5723(2) 0.0794(15) Uani 1 1 d . U . . .
O11 O 0.6733(4) 0.6403(3) 0.3121(2) 0.0699(13) Uani 1 1 d . U . . .
O12 O 0.5435(4) 0.7597(3) 0.2821(2) 0.0662(12) Uani 1 1 d . U . . .
O13 O 0.7442(4) 0.7155(3) 0.4752(2) 0.0713(13) Uani 1 1 d . U . . .
O14 O 0.4748(14) 0.6193(9) 0.2468(8) 0.073(3) Uani 0.6 1 d . U P A 1
O15 O 0.5591(5) 0.9005(3) 0.3366(3) 0.0906(16) Uani 1 1 d . U . . .
O16 O 0.7332(5) 0.8081(3) 0.3534(3) 0.0825(15) Uani 1 1 d . U . . .
C1 C 0.3203(6) 0.6896(4) 0.4882(3) 0.0612(13) Uani 1 1 d . U . . .
C2 C 0.3276(6) 0.7641(4) 0.3572(3) 0.0646(13) Uani 1 1 d . U . . .
C3 C 0.2011(6) 0.7775(5) 0.3685(4) 0.0750(14) Uani 1 1 d . U . . .
H3A H 0.168060 0.800440 0.331142 0.090 Uiso 1 1 calc R . . . .
H3B H 0.162035 0.733666 0.373546 0.090 Uiso 1 1 calc R . . . .
C4 C 0.1810(7) 0.8214(4) 0.4269(4) 0.0744(14) Uani 1 1 d . U . . .
C5 C 0.2000(6) 0.7176(4) 0.4993(4) 0.0734(14) Uani 1 1 d . U . . .
H5A H 0.146864 0.693398 0.470798 0.088 Uiso 1 1 calc R . . . .
H5B H 0.178831 0.706779 0.542949 0.088 Uiso 1 1 calc R . . . .
C6 C 0.1852(7) 0.7942(4) 0.4889(4) 0.0747(14) Uani 1 1 d . U . . .
C7 C 0.1659(7) 0.8924(5) 0.4207(4) 0.0859(16) Uani 1 1 d . U . . .
H7 H 0.165314 0.911668 0.379826 0.103 Uiso 1 1 calc R . . . .
C8 C 0.1719(7) 0.8364(5) 0.5404(4) 0.0825(15) Uani 1 1 d . U . . .
H8 H 0.173396 0.817265 0.581380 0.099 Uiso 1 1 calc R . . . .
C9 C 0.1560(8) 0.9075(5) 0.5336(5) 0.0921(18) Uani 1 1 d . U . . .
H9 H 0.148307 0.935620 0.569489 0.111 Uiso 1 1 calc R . . . .
C10 C 0.4900(8) 0.7862(6) 0.2249(4) 0.099(2) Uani 1 1 d D U . . .
H10A H 0.428425 0.817460 0.235899 0.119 Uiso 1 1 calc R . . . .
H10B H 0.457624 0.748487 0.199806 0.119 Uiso 1 1 calc R . . . .
C11 C 0.1519(8) 0.9352(5) 0.4726(5) 0.0942(18) Uani 1 1 d . U . . .
H11 H 0.139781 0.982331 0.466608 0.113 Uiso 1 1 calc R . . . .
C12 C 0.7322(10) 0.6034(7) 0.2621(5) 0.118(3) Uani 1 1 d . U . . .
H12A H 0.794418 0.576542 0.280930 0.142 Uiso 1 1 calc R . . . .
H12B H 0.679346 0.571816 0.240819 0.142 Uiso 1 1 calc R . . . .
C13 C 0.5334(12) 0.8808(6) 0.4909(5) 0.120(3) Uani 1 1 d . U . . .
H13 H 0.456747 0.888234 0.500474 0.144 Uiso 1 1 calc R . . . .
C14 C 0.5789(11) 0.8243(7) 0.1858(5) 0.135(4) Uani 1 1 d D U . . .
H14A H 0.627889 0.791423 0.165396 0.203 Uiso 1 1 calc GR . . . .
H14B H 0.624053 0.853458 0.213701 0.203 Uiso 1 1 calc GR . . . .
H14C H 0.540836 0.852086 0.153783 0.203 Uiso 1 1 calc GR . . . .
C15 C 0.833(2) 0.7155(13) 0.5250(13) 0.116(6) Uani 0.5 1 d D U P B 1
H15A H 0.893557 0.682922 0.515237 0.139 Uiso 0.5 1 calc R . P B 1
H15B H 0.801812 0.704189 0.566514 0.139 Uiso 0.5 1 calc R . P B 1
C16 C 0.7753(15) 0.6491(9) 0.2179(7) 0.177(6) Uani 1 1 d . U . . .
H16A H 0.814073 0.623958 0.185064 0.266 Uiso 1 1 calc R . . . .
H16B H 0.713476 0.675280 0.198917 0.266 Uiso 1 1 calc R . . . .
H16C H 0.828331 0.679997 0.238953 0.266 Uiso 1 1 calc R . . . .
C17 C 0.811(2) 0.8427(11) 0.3084(12) 0.107(4) Uani 0.5 1 d D U P C 1
H17A H 0.768288 0.860320 0.271492 0.128 Uiso 0.5 1 calc R . P C 1
H17B H 0.868665 0.810628 0.293524 0.128 Uiso 0.5 1 calc R . P C 1
C18 C 0.490(2) 0.9621(15) 0.3393(11) 0.122(4) Uani 0.5 1 d D U P D 1
H18A H 0.520903 0.993225 0.371791 0.146 Uiso 0.5 1 calc R . P D 1
H18B H 0.412161 0.950376 0.350352 0.146 Uiso 0.5 1 calc R . P D 1
C19 C 0.491(2) 0.9971(15) 0.2737(11) 0.134(6) Uani 0.5 1 d D U P D 1
H19A H 0.553250 0.978822 0.249166 0.201 Uiso 0.5 1 calc GR . P D 1
H19B H 0.501711 1.046001 0.279263 0.201 Uiso 0.5 1 calc GR . P D 1
H19C H 0.419932 0.988573 0.251543 0.201 Uiso 0.5 1 calc GR . P D 1
C20 C 0.4299(16) 0.5681(13) 0.2046(11) 0.126(3) Uani 0.6 1 d D U P A 1
H20A H 0.431562 0.522733 0.224415 0.151 Uiso 0.6 1 calc R . P A 1
H20B H 0.472089 0.566505 0.164912 0.151 Uiso 0.6 1 calc R . P A 1
C21 C 0.3071(16) 0.5926(14) 0.1928(11) 0.146(5) Uani 0.6 1 d D U P A 1
H21A H 0.268183 0.561072 0.164279 0.219 Uiso 0.6 1 calc R . P A 1
H21B H 0.267781 0.594441 0.232823 0.219 Uiso 0.6 1 calc R . P A 1
H21C H 0.307967 0.637844 0.173821 0.219 Uiso 0.6 1 calc R . P A 1
C22 C 0.5387(14) 0.7645(9) 0.6309(6) 0.160(4) Uani 1 1 d D U . . .
H22A H 0.465674 0.740844 0.633841 0.192 Uiso 1 1 calc R . . . .
H22B H 0.523519 0.813797 0.631279 0.192 Uiso 1 1 calc R . . . .
C23 C 0.6106(17) 0.7467(12) 0.6886(7) 0.230(7) Uani 1 1 d D U . . .
H23A H 0.571075 0.759975 0.726673 0.346 Uiso 1 1 calc R . . . .
H23B H 0.624440 0.697772 0.689366 0.346 Uiso 1 1 calc R . . . .
H23C H 0.682360 0.770819 0.686801 0.346 Uiso 1 1 calc R . . . .
C24 C 0.878(2) 0.7901(12) 0.5238(14) 0.134(6) Uani 0.5 1 d D U P B 1
H24A H 0.937809 0.795426 0.555594 0.202 Uiso 0.5 1 calc R . P B 1
H24B H 0.907236 0.800205 0.482166 0.202 Uiso 0.5 1 calc R . P B 1
H24C H 0.816223 0.821301 0.533033 0.202 Uiso 0.5 1 calc R . P B 1
C25 C 0.867(2) 0.9017(12) 0.3460(12) 0.129(6) Uani 0.5 1 d D U P C 1
H25A H 0.818041 0.914739 0.380709 0.193 Uiso 0.5 1 calc GR . P C 1
H25B H 0.877091 0.940566 0.318125 0.193 Uiso 0.5 1 calc GR . P C 1
H25C H 0.939682 0.886924 0.362948 0.193 Uiso 0.5 1 calc GR . P C 1
C26 C 0.889(2) 0.7283(16) 0.5598(11) 0.134(6) Uani 0.5 1 d D U P B 2
H26A H 0.951182 0.756927 0.574232 0.200 Uiso 0.5 1 calc R . P B 2
H26B H 0.830757 0.727214 0.591952 0.200 Uiso 0.5 1 calc R . P B 2
H26C H 0.916064 0.682221 0.552369 0.200 Uiso 0.5 1 calc R . P B 2
C27 C 0.839(2) 0.7567(16) 0.4995(11) 0.115(6) Uani 0.5 1 d D U P B 2
H27A H 0.813082 0.803524 0.506986 0.138 Uiso 0.5 1 calc R . P B 2
H27B H 0.898430 0.758508 0.467384 0.138 Uiso 0.5 1 calc R . P B 2
C28 C 0.6223(14) 0.9259(7) 0.5086(8) 0.170(5) Uani 1 1 d . U . . .
H28A H 0.657355 0.943836 0.470772 0.255 Uiso 1 1 calc GR . . . .
H28B H 0.678552 0.901419 0.533974 0.255 Uiso 1 1 calc GR . . . .
H28C H 0.591906 0.963380 0.533262 0.255 Uiso 1 1 calc GR . . . .
O17 O 0.3453(18) 0.4824(12) 0.4350(10) 0.088(5) Uani 0.35 1 d D U P E 1
O18 O 0.3253(10) 0.4983(6) 0.4232(6) 0.088(3) Uani 0.65 1 d D U P E 2
C29 C 0.273(2) 0.5002(12) 0.3776(11) 0.155(5) Uani 0.6 1 d D U P E 1
H29A H 0.308377 0.536128 0.352402 0.186 Uiso 0.6 1 calc R . P E 1
H29B H 0.197393 0.515778 0.390304 0.186 Uiso 0.6 1 calc R . P E 1
C30 C 0.264(2) 0.4329(13) 0.3395(12) 0.177(6) Uani 0.6 1 d D U P E 1
H30A H 0.252041 0.443228 0.294792 0.266 Uiso 0.6 1 calc GR . P E 1
H30B H 0.200619 0.406090 0.354620 0.266 Uiso 0.6 1 calc GR . P E 1
H30C H 0.333645 0.406981 0.345038 0.266 Uiso 0.6 1 calc GR . P E 1
C31 C 0.1961(18) 0.492(2) 0.4193(17) 0.158(5) Uani 0.4 1 d D U P E 2
H31A H 0.177509 0.468690 0.379218 0.190 Uiso 0.4 1 calc R . P E 2
H31B H 0.165661 0.538466 0.415675 0.190 Uiso 0.4 1 calc R . P E 2
C32 C 0.128(3) 0.455(2) 0.4723(16) 0.165(6) Uani 0.4 1 d D U P E 2
H32A H 0.047295 0.456232 0.461425 0.247 Uiso 0.4 1 calc R . P E 2
H32B H 0.152521 0.407883 0.475854 0.247 Uiso 0.4 1 calc R . P E 2
H32C H 0.140588 0.478161 0.512573 0.247 Uiso 0.4 1 calc R . P E 2
C33 C 0.412(3) 0.6210(14) 0.1903(13) 0.115(4) Uani 0.4 1 d D U P A 2
H33A H 0.469062 0.637521 0.160391 0.138 Uiso 0.4 1 calc R . P A 2
H33B H 0.346874 0.651509 0.185283 0.138 Uiso 0.4 1 calc R . P A 2
C34 C 0.373(3) 0.5514(14) 0.1638(16) 0.137(6) Uani 0.4 1 d D U P A 2
H34A H 0.345077 0.557164 0.120464 0.206 Uiso 0.4 1 calc R . P A 2
H34B H 0.435817 0.519555 0.164544 0.206 Uiso 0.4 1 calc R . P A 2
H34C H 0.312153 0.533711 0.189737 0.206 Uiso 0.4 1 calc R . P A 2
C35 C 0.6073(19) 0.4563(15) 0.3998(13) 0.085(4) Uani 0.35 1 d D U P F 1
H35A H 0.557841 0.473206 0.365309 0.102 Uiso 0.35 1 calc R . P F 1
H35B H 0.593857 0.406925 0.402974 0.102 Uiso 0.35 1 calc R . P F 1
C36 C 0.6347(15) 0.4301(8) 0.3642(7) 0.105(4) Uani 0.65 1 d D U P F 2
H36A H 0.697858 0.424819 0.335715 0.157 Uiso 0.65 1 calc R . P F 2
H36B H 0.616941 0.386163 0.383074 0.157 Uiso 0.65 1 calc R . P F 2
H36C H 0.568937 0.446852 0.340598 0.157 Uiso 0.65 1 calc R . P F 2
C37 C 0.6668(13) 0.4813(7) 0.4168(6) 0.080(3) Uani 0.65 1 d D U P F 2
H37A H 0.733198 0.464911 0.441075 0.096 Uiso 0.65 1 calc R . P F 2
H37B H 0.684964 0.525890 0.398396 0.096 Uiso 0.65 1 calc R . P F 2
C38 C 0.7302(19) 0.4657(17) 0.3784(14) 0.102(4) Uani 0.35 1 d D U P F 1
H38A H 0.740884 0.441788 0.338584 0.154 Uiso 0.35 1 calc R . P F 1
H38B H 0.745531 0.514054 0.372555 0.154 Uiso 0.35 1 calc R . P F 1
H38C H 0.781788 0.447329 0.410473 0.154 Uiso 0.35 1 calc R . P F 1
C1AA C 0.911(2) 0.8581(15) 0.2941(11) 0.139(6) Uani 0.5 1 d D U P C 2
H1AA H 0.980910 0.834182 0.303562 0.208 Uiso 0.5 1 calc GR . P C 2
H1AB H 0.926105 0.906385 0.287991 0.208 Uiso 0.5 1 calc GR . P C 2
H1AC H 0.875864 0.839425 0.255790 0.208 Uiso 0.5 1 calc GR . P C 2
C0AA C 0.8293(19) 0.8493(12) 0.3496(10) 0.103(5) Uani 0.5 1 d D U P C 2
H0AB H 0.877686 0.835671 0.385799 0.124 Uiso 0.5 1 calc R . P C 2
H0AA H 0.802770 0.895646 0.359301 0.124 Uiso 0.5 1 calc R . P C 2
C2AA C 0.450(2) 0.9482(12) 0.3114(15) 0.134(6) Uani 0.5 1 d D U P D 2
H2AA H 0.432210 0.940187 0.266387 0.161 Uiso 0.5 1 calc R . P D 2
H2AB H 0.382391 0.940359 0.336602 0.161 Uiso 0.5 1 calc R . P D 2
C3AA C 0.500(2) 1.0203(13) 0.3226(16) 0.148(7) Uani 0.5 1 d D U P D 2
H3AA H 0.444102 1.054363 0.309744 0.222 Uiso 0.5 1 calc R . P D 2
H3AB H 0.518438 1.025979 0.367374 0.222 Uiso 0.5 1 calc R . P D 2
H3AC H 0.567737 1.025810 0.297891 0.222 Uiso 0.5 1 calc R . P D 2
O20 O 0.453(2) 0.6340(12) 0.2440(10) 0.075(5) Uani 0.4 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Br02 2.3395(14) . ?
Cu1 O2 2.023(4) . ?
Cu1 O11 1.938(5) . ?
Cu1 O13 1.952(5) . ?
Ti1 O1 2.082(5) . ?
Ti1 O2 2.018(4) . ?
Ti1 O3 1.858(5) . ?
Ti1 O8 2.055(5) . ?
Ti1 O10 1.777(5) . ?
Ti1 O13 1.940(5) . ?
Ti2 O2 2.002(4) . ?
Ti2 O4 1.852(4) . ?
Ti2 O7 2.059(5) . ?
Ti2 O11 1.935(5) . ?
Ti2 O12 2.083(5) . ?
Ti2 O14 1.773(17) . ?
Ti2 O20 1.791(19) . ?
Ti3 O2 2.005(4) . ?
Ti3 O8 1.991(5) . ?
Ti3 O9 2.121(5) . ?
Ti3 O12 1.989(5) . ?
Ti3 O15 1.772(6) . ?
Ti3 O16 1.825(6) . ?
Ti4 O3 1.785(5) . ?
Ti4 O4 1.784(4) . ?
Ti4 O5 2.075(5) 3_666 ?
Ti4 O5 1.944(5) . ?
Ti4 O6 2.017(5) . ?
Ti4 O17 2.19(2) . ?
Ti4 O18 2.202(11) . ?
O1 C1 1.255(8) . ?
O5 C35 1.44(3) . ?
O5 C37 1.459(14) . ?
O6 C1 1.260(8) . ?
O7 C2 1.272(9) . ?
O8 C13 1.424(11) . ?
O9 C2 1.240(8) . ?
O10 C22 1.402(13) . ?
O11 C12 1.447(10) . ?
O12 C10 1.430(9) . ?
O13 C15 1.45(2) . ?
O13 C27 1.45(2) . ?
O14 C20 1.42(3) . ?
O15 C18 1.44(3) . ?
O15 C2AA 1.65(3) . ?
O16 C17 1.48(2) . ?
O16 C0AA 1.38(2) . ?
C1 C5 1.525(10) . ?
C2 C3 1.520(10) . ?
C3 C4 1.505(11) . ?
C4 C6 1.395(11) . ?
C4 C7 1.390(12) . ?
C5 C6 1.508(11) . ?
C6 C8 1.361(12) . ?
C7 C11 1.374(12) . ?
C8 C9 1.395(12) . ?
C9 C11 1.382(13) . ?
C10 C14 1.520(8) . ?
C12 C16 1.378(16) . ?
C13 C28 1.400(17) . ?
C15 C24 1.534(9) . ?
C17 C25 1.524(10) . ?
C18 C19 1.524(10) . ?
C20 C21 1.524(10) . ?
C22 C23 1.493(9) . ?
C26 C27 1.479(17) . ?
O17 C29 1.493(17) . ?
O18 C31 1.513(18) . ?
C29 C30 1.527(10) . ?
C31 C32 1.549(10) . ?
C33 C34 1.525(10) . ?
C33 O20 1.23(3) . ?
C35 C38 1.519(10) . ?
C36 C37 1.519(9) . ?
C1AA C0AA 1.518(10) . ?
C2AA C3AA 1.525(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 Br02 179.38(14) . . ?
O11 Cu1 Br02 100.83(15) . . ?
O11 Cu1 O2 78.89(19) . . ?
O11 Cu1 O13 152.0(2) . . ?
O13 Cu1 Br02 99.91(15) . . ?
O13 Cu1 O2 80.17(18) . . ?
O2 Ti1 O1 91.10(17) . . ?
O2 Ti1 O8 73.66(18) . . ?
O3 Ti1 O1 86.74(19) . . ?
O3 Ti1 O2 89.12(18) . . ?
O3 Ti1 O8 160.23(19) . . ?
O3 Ti1 O13 94.1(2) . . ?
O8 Ti1 O1 84.01(19) . . ?
O10 Ti1 O1 89.7(2) . . ?
O10 Ti1 O2 167.9(2) . . ?
O10 Ti1 O3 103.0(2) . . ?
O10 Ti1 O8 94.4(2) . . ?
O10 Ti1 O13 98.2(2) . . ?
O13 Ti1 O1 171.62(19) . . ?
O13 Ti1 O2 80.59(18) . . ?
O13 Ti1 O8 92.6(2) . . ?
O2 Ti2 O7 89.05(18) . . ?
O2 Ti2 O12 75.38(18) . . ?
O4 Ti2 O2 89.39(18) . . ?
O4 Ti2 O7 88.3(2) . . ?
O4 Ti2 O11 96.8(2) . . ?
O4 Ti2 O12 162.3(2) . . ?
O7 Ti2 O12 82.67(19) . . ?
O11 Ti2 O2 79.47(19) . . ?
O11 Ti2 O7 167.4(2) . . ?
O11 Ti2 O12 89.3(2) . . ?
O14 Ti2 O2 170.2(6) . . ?
O14 Ti2 O4 98.0(6) . . ?
O14 Ti2 O7 97.6(5) . . ?
O14 Ti2 O11 93.1(5) . . ?
O14 Ti2 O12 98.2(6) . . ?
O20 Ti2 O2 165.9(8) . . ?
O20 Ti2 O4 104.0(8) . . ?
O20 Ti2 O7 87.0(7) . . ?
O20 Ti2 O11 102.9(7) . . ?
O20 Ti2 O12 90.6(8) . . ?
O2 Ti3 O9 87.61(17) . . ?
O8 Ti3 O2 75.35(18) . . ?
O8 Ti3 O9 84.4(2) . . ?
O12 Ti3 O2 77.44(18) . . ?
O12 Ti3 O8 149.76(19) . . ?
O12 Ti3 O9 81.5(2) . . ?
O15 Ti3 O2 172.3(2) . . ?
O15 Ti3 O8 101.9(3) . . ?
O15 Ti3 O9 85.0(2) . . ?
O15 Ti3 O12 103.4(3) . . ?
O15 Ti3 O16 98.3(3) . . ?
O16 Ti3 O2 89.2(2) . . ?
O16 Ti3 O8 98.1(2) . . ?
O16 Ti3 O9 175.3(2) . . ?
O16 Ti3 O12 94.5(2) . . ?
O3 Ti4 O5 95.0(2) . 3_666 ?
O3 Ti4 O5 98.3(2) . . ?
O3 Ti4 O6 90.9(2) . . ?
O3 Ti4 O17 166.7(5) . . ?
O3 Ti4 O18 169.7(4) . . ?
O4 Ti4 O3 100.4(2) . . ?
O4 Ti4 O5 99.3(2) . . ?
O4 Ti4 O5 164.1(2) . 3_666 ?
O4 Ti4 O6 96.7(2) . . ?
O4 Ti4 O17 93.0(6) . . ?
O4 Ti4 O18 85.2(3) . . ?
O5 Ti4 O5 74.1(2) . 3_666 ?
O5 Ti4 O6 159.77(19) . . ?
O5 Ti4 O17 79.0(6) . . ?
O5 Ti4 O17 71.7(5) 3_666 . ?
O5 Ti4 O18 80.3(3) 3_666 . ?
O5 Ti4 O18 89.2(4) . . ?
O6 Ti4 O5 87.24(19) . 3_666 ?
O6 Ti4 O17 87.9(6) . . ?
O6 Ti4 O18 79.8(4) . . ?
C1 O1 Ti1 135.6(4) . . ?
Ti1 O2 Cu1 95.71(17) . . ?
Ti2 O2 Cu1 98.08(18) . . ?
Ti2 O2 Ti1 143.4(2) . . ?
Ti2 O2 Ti3 103.77(18) . . ?
Ti3 O2 Cu1 103.09(17) . . ?
Ti3 O2 Ti1 105.86(19) . . ?
Ti4 O3 Ti1 136.0(3) . . ?
Ti4 O4 Ti2 145.3(3) . . ?
Ti4 O5 Ti4 105.9(2) . 3_666 ?
C35 O5 Ti4 121.5(11) . . ?
C35 O5 Ti4 125.3(12) . 3_666 ?
C37 O5 Ti4 123.3(6) . . ?
C1 O6 Ti4 131.3(4) . . ?
C2 O7 Ti2 130.0(5) . . ?
Ti3 O8 Ti1 105.0(2) . . ?
C13 O8 Ti1 126.0(6) . . ?
C13 O8 Ti3 125.6(6) . . ?
C2 O9 Ti3 130.2(5) . . ?
C22 O10 Ti1 152.7(8) . . ?
Ti2 O11 Cu1 103.4(2) . . ?
C12 O11 Cu1 126.7(6) . . ?
C12 O11 Ti2 129.7(6) . . ?
Ti3 O12 Ti2 101.41(18) . . ?
C10 O12 Ti2 124.1(5) . . ?
C10 O12 Ti3 125.7(6) . . ?
Ti1 O13 Cu1 100.7(2) . . ?
C15 O13 Cu1 132.6(12) . . ?
C15 O13 Ti1 125.0(12) . . ?
C27 O13 Cu1 118.9(11) . . ?
C27 O13 Ti1 130.7(12) . . ?
C20 O14 Ti2 159.5(16) . . ?
C18 O15 Ti3 147.2(11) . . ?
C2AA O15 Ti3 135.7(9) . . ?
C17 O16 Ti3 130.9(10) . . ?
C0AA O16 Ti3 141.3(10) . . ?
O1 C1 O6 125.2(6) . . ?
O1 C1 C5 118.3(7) . . ?
O6 C1 C5 116.5(6) . . ?
O7 C2 C3 116.5(7) . . ?
O9 C2 O7 125.2(7) . . ?
O9 C2 C3 118.3(7) . . ?
C4 C3 C2 112.8(7) . . ?
C6 C4 C3 122.1(8) . . ?
C7 C4 C3 120.2(8) . . ?
C7 C4 C6 117.5(8) . . ?
C6 C5 C1 115.4(6) . . ?
C4 C6 C5 120.4(7) . . ?
C8 C6 C4 120.1(8) . . ?
C8 C6 C5 119.4(8) . . ?
C11 C7 C4 122.7(9) . . ?
C6 C8 C9 121.9(9) . . ?
C11 C9 C8 118.6(9) . . ?
O12 C10 C14 109.2(8) . . ?
C7 C11 C9 119.2(9) . . ?
C16 C12 O11 110.4(11) . . ?
C28 C13 O8 112.3(12) . . ?
O13 C15 C24 103.1(19) . . ?
O16 C17 C25 105.9(19) . . ?
O15 C18 C19 109(2) . . ?
O14 C20 C21 102.5(18) . . ?
O10 C22 C23 114.3(13) . . ?
O13 C27 C26 112(2) . . ?
C29 O17 Ti4 110.6(15) . . ?
C31 O18 Ti4 142.9(18) . . ?
O17 C29 C30 104.6(19) . . ?
O18 C31 C32 122(3) . . ?
O20 C33 C34 128(3) . . ?
O5 C35 C38 121(2) . . ?
O5 C37 C36 106.9(12) . . ?
O16 C0AA C1AA 129(2) . . ?
C3AA C2AA O15 100(2) . . ?
C33 O20 Ti2 174(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.582
_oxdiff_exptl_absorpt_empirical_full_min 0.697
####################################################################### 
# 
# 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_PTC-370
_database_code_depnum_ccdc_archive 'CCDC 2264424'
loop_
_audit_author_name
_audit_author_address
'Xin Lin'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2023-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C91 H179 Cu3 O101 Ti29'
_chemical_formula_sum            'C91 H179 Cu3 O101 Ti29'
_chemical_formula_weight         4469.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti C N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3614 1.4656 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   24.5562(14)
_cell_length_b                   29.6251(15)
_cell_length_c                   30.6831(17)
_cell_angle_alpha                90
_cell_angle_beta                 111.029(7)
_cell_angle_gamma                90
_cell_volume                     20835(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22860
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      58.5390
_cell_measurement_theta_min      1.9640
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.204
_exptl_absorpt_coefficient_mu    7.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9032
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            170201
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.389
_diffrn_reflns_theta_min         2.119
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  14.00   0.50    1.20    --   -1.41 -98.00  39.00   50
  2  ω    -38.00 -13.00   0.50    1.20    --   -1.41  98.00 147.00   50
  3  ω     41.00 102.00   0.50    4.20    --   75.34 -98.00  39.00  122
  4  ω     91.00 150.00   0.50    4.20    --   75.34  98.00 147.00  118
  5  ω   -127.00-101.00   0.50    4.20    --  -78.15 -98.00  39.00   52
  6  ω    -84.00  -6.00   0.50    4.20    --  -78.15  98.00 147.00  156
  7  ω     -8.00  38.00   0.50    1.20    --   -1.41 -99.00 -60.00   92
  8  ω      4.00  37.00   0.50    1.20    --   -1.41 -99.00-150.00   66
  9  ω     -5.00  27.00   0.50    1.20    --   -1.41 -99.00 150.00   64
 10  ω      0.00  25.00   0.50    1.20    --   -1.41 -99.00-120.00   50
 11  ω     -6.00  30.00   0.50    1.20    --   -1.41 -99.00 -30.00   72
 12  ω     72.00 105.00   0.50    4.20    --   75.34-125.00   0.00   66
 13  ω     21.00  47.00   0.50    4.20    --   75.34-125.00   0.00   52
 14  ω      2.00  98.00   0.50    4.20    --   75.34 -77.00  60.00  192
 15  ω    -65.00 -39.00   0.50    4.20    --  -78.15  38.00 120.00   52
 16  ω    -70.00  -2.00   0.50    4.20    --  -78.15  38.00 -90.00  136
 17  ω   -120.00 -90.00   0.50    4.20    --  -78.15 -99.00  90.00   60
 18  ω   -126.00 -82.00   0.50    4.20    --  -78.15-125.00  90.00   88
 19  ω    -35.00  -6.00   0.50    4.20    --  -78.15  38.00 120.00   58
 20  ω   -120.00 -94.00   0.50    4.20    --  -78.15 -99.00 -60.00   52
 21  ω    -48.00  -9.00   0.50    4.20    --  -78.15  38.00 150.00   78
 22  ω   -147.00-104.00   0.50    4.20    --  -78.15 -99.00   0.00   86
 23  ω   -152.00 -94.00   0.50    4.20    --  -78.15 -99.00 120.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0378895000
_diffrn_orient_matrix_UB_12      0.0027918000
_diffrn_orient_matrix_UB_13      -0.0222158000
_diffrn_orient_matrix_UB_21      -0.0127350000
_diffrn_orient_matrix_UB_22      -0.0425031000
_diffrn_orient_matrix_UB_23      -0.0150741000
_diffrn_orient_matrix_UB_31      -0.0427831000
_diffrn_orient_matrix_UB_32      0.0151569000
_diffrn_orient_matrix_UB_33      -0.0382494000
_diffrn_oxdiff_digest_frames     
;
019f809f9d1a050cd5476628115a831fc101928d283
;
_diffrn_oxdiff_digest_hkl        
;
01a819a30fdfd72eb5279a5590ed932c3c5162
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18304
_reflns_number_total             46542
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.543
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2155
_refine_ls_number_reflns         46542
_refine_ls_number_restraints     3975
_refine_ls_R_factor_all          0.1878
_refine_ls_R_factor_gt           0.0957
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1903P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2816
_refine_ls_wR_factor_ref         0.3430
_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
 C62-C63
 1.54 with sigma of 0.01
 C79-C80
 1.54 with sigma of 0.01
 C83-C77
 1.54 with sigma of 0.01
 C84-C85
 1.54 with sigma of 0.02
 C83-C85
 1.54 with sigma of 0.02
 O64-C77
 1.45 with sigma of 0.02
 C76-C77
 1.54 with sigma of 0.02
 C88-C77
 1.54 with sigma of 0.02
 C97-C95
 1.54 with sigma of 0.02
 C99-C95
 1.54 with sigma of 0.02
 C96-C95
 1.54 with sigma of 0.02
 C98-C95
 1.54 with sigma of 0.02
 C78-C66
 1.54 with sigma of 0.01
 C93-C87
 1.54 with sigma of 0.01
 C79-C100
 1.54 with sigma of 0.01
 C72-C70
 1.54 with sigma of 0.01
 C76-C77 = C77-C88
 1.54 with sigma of 0.02
 C93-C81
 1.54 with sigma of 0.01
 C102-C101
 1.54 with sigma of 0.01
 C82-C102
 1.54 with sigma of 0.01
 C80-C79 = C79-C100
 1.54 with sigma of 0.02
 C79-C103
 1.54 with sigma of 0.01
 O42-C70
 1.5 with sigma of 0.02
 C71-C70
 1.54 with sigma of 0.01
 C90-C89
 1.54 with sigma of 0.02
 C86-C89 = C89-C90
 1.54 with sigma of 0.02
 C65-C66
 1.54 with sigma of 0.01
 O101-C79
 1.3 with sigma of 0.02
 C73-C74
 1.54 with sigma of 0.01
 C75-C74
 1.54 with sigma of 0.01
 O32-C74
 1.45 with sigma of 0.02
 C64-C63
 1.54 with sigma of 0.01
 H72A-H73A
 2.15 with sigma of 0.01
 C76-C88
 2.515 with sigma of 0.04
 C80-C100
 2.515 with sigma of 0.04
 C86-C90
 2.515 with sigma of 0.04
3. Rigid bond restraints
 O38, C95, C98, C96, C99, C97
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C85) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(O64)
\\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C8) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C94) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C77) \\sim Ueq, Uanis(C88) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C63) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O76) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C82) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O42) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C71)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O97) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C57)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O42) \\sim Ueq, Uanis(C70) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O80) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C86)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O98) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C66) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O101) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C100)
\\sim Ueq, Uanis(C103) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O32) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C86)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O102) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C62)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C76(0.5) H76A(0.5)
 H76B(0.5) H76C(0.5) C77(0.5) H77(0.5) H79(0.5) H79A(0.5) C80(0.5) H80A(0.5)
 H80B(0.5) H80C(0.5) C81(0.55) H81A(0.55) H81B(0.55) H81C(0.55) C82(0.45)
 H82A(0.45) H82B(0.45) H82C(0.45) C83(0.5) H83A(0.5) H83B(0.5) H83C(0.5)
 C84(0.5) H84A(0.5) H84B(0.5) H84C(0.5) C85(0.5) H85(0.5) C87(0.55) H87A(0.55)
 H87B(0.55) H87C(0.55) C88(0.5) H88A(0.5) H88B(0.5) H88C(0.5) C93(0.55)
 H93(0.55) C94(0.5) H94A(0.5) H94B(0.5) H94C(0.5) H95(0.5) H95A(0.5) C96(0.5)
 H96A(0.5) H96B(0.5) H96C(0.5) C97(0.5) H97A(0.5) H97B(0.5) H97C(0.5) C98(0.5)
 H98A(0.5) H98B(0.5) H98C(0.5) C99(0.5) H99A(0.5) H99B(0.5) H99C(0.5)
 C101(0.45) H10D(0.45) H10E(0.45) H10F(0.45) C102(0.45) H102(0.45) C103(0.5)
 H10G(0.5) H10H(0.5) H10I(0.5)
7.a Ternary CH refined with riding coordinates:
 C19(H19), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C52(H52),
 C63(H63), C66(H66), C67(H67), C70(H70), C74(H74), C77(H77), C79(H79),
 C79(H79A), C85(H85), C89(H89), C93(H93), C95(H95), C95(H95A), C102(H102)
7.b Me refined with riding coordinates:
 C44(H44A,H44B,H44C), C57(H57A,H57B,H57C), C61(H61A,H61B,H61C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C76(H76A,H76B,H76C), C80(H80A,H80B,H80C), C86(H86A,
 H86B,H86C), C87(H87A,H87B,H87C), C90(H90A,H90B,H90C), C96(H96A,H96B,H96C),
 C98(H98A,H98B,H98C), C100(H10A,H10B,H10C), C103(H10G,H10H,H10I)
7.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C35(H35A,H35B,H35C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,
 H58B,H58C), C59(H59A,H59B,H59C), C62(H62A,H62B,H62C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,
 H73C), C75(H75A,H75B,H75C), C78(H78A,H78B,H78C), C81(H81A,H81B,H81C), C82(H82A,
 H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C88(H88A,H88B,H88C),
 C94(H94A,H94B,H94C), C97(H97A,H97B,H97C), C99(H99A,H99B,H99C), C101(H10D,H10E,
 H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.51696(6) 0.72249(6) 0.85589(5) 0.0920(4) Uani 1 1 d . U . . .
Cu2 Cu 0.89296(6) 0.73992(6) 0.48391(5) 0.0914(4) Uani 1 1 d . U . . .
Cu3 Cu 0.56740(7) 0.63602(7) 0.56869(6) 0.1134(6) Uani 1 1 d . U . . .
Ti1 Ti 0.62355(6) 0.72542(5) 0.61096(5) 0.0673(4) Uani 1 1 d . U . . .
Ti2 Ti 0.70556(6) 0.65711(5) 0.66704(5) 0.0691(4) Uani 1 1 d . U . . .
Ti3 Ti 0.54391(6) 0.73398(5) 0.68060(5) 0.0710(4) Uani 1 1 d . U . . .
Ti4 Ti 0.67002(6) 0.75418(5) 0.75851(5) 0.0701(4) Uani 1 1 d . U . . .
Ti5 Ti 0.69221(6) 0.74055(6) 0.53486(5) 0.0711(4) Uani 1 1 d . U . . .
Ti6 Ti 0.64290(7) 0.64899(5) 0.74860(5) 0.0743(4) Uani 1 1 d . U . . .
Ti7 Ti 0.80233(6) 0.76145(6) 0.62791(5) 0.0732(4) Uani 1 1 d . U . . .
Ti8 Ti 0.79122(6) 0.65571(6) 0.60202(5) 0.0733(4) Uani 1 1 d . U . . .
Ti9 Ti 0.75042(6) 0.77093(6) 0.70398(5) 0.0715(4) Uani 1 1 d . U . . .
Ti10 Ti 0.54843(6) 0.78300(6) 0.76907(5) 0.0731(4) Uani 1 1 d . U . . .
Ti11 Ti 0.61064(7) 0.82220(5) 0.67156(6) 0.0748(4) Uani 1 1 d . U . . .
Ti12 Ti 0.68889(7) 0.82668(6) 0.59456(6) 0.0774(4) Uani 1 1 d . U . . .
Ti13 Ti 0.79379(7) 0.79468(6) 0.52569(6) 0.0796(4) Uani 1 1 d . U . . .
Ti14 Ti 0.64941(7) 0.69548(6) 0.83911(5) 0.0798(4) Uani 1 1 d . U . . .
Ti15 Ti 0.74233(7) 0.70899(6) 0.44347(5) 0.0809(5) Uani 1 1 d . U . . .
Ti16 Ti 0.66840(7) 0.80017(6) 0.85107(6) 0.0811(5) Uani 1 1 d . U . . .
Ti17 Ti 0.68265(7) 0.63221(6) 0.50150(6) 0.0804(5) Uani 1 1 d . U . . .
Ti18 Ti 0.89525(7) 0.70763(6) 0.59505(6) 0.0824(5) Uani 1 1 d . U . . .
Ti19 Ti 0.82511(7) 0.63917(6) 0.49879(6) 0.0835(5) Uani 1 1 d . U . . .
Ti20 Ti 0.85382(7) 0.68548(6) 0.70768(6) 0.0838(5) Uani 1 1 d . U . . .
Ti21 Ti 0.44858(7) 0.69418(7) 0.73702(6) 0.0886(5) Uani 1 1 d . U . . .
Ti22 Ti 0.77448(7) 0.68034(6) 0.78479(6) 0.0834(5) Uani 1 1 d . U . . .
Ti23 Ti 0.50940(8) 0.62367(6) 0.67345(6) 0.0880(5) Uani 1 1 d . U . . .
Ti24 Ti 0.55334(8) 0.82938(7) 0.85584(6) 0.0910(5) Uani 1 1 d . U . . .
Ti25 Ti 0.53056(8) 0.62394(6) 0.79304(6) 0.0928(5) Uani 1 1 d . U . . .
Ti26 Ti 0.65374(8) 0.74097(7) 0.92540(6) 0.0948(6) Uani 1 1 d . U . . .
Ti27 Ti 0.90715(8) 0.81239(7) 0.61358(7) 0.0953(6) Uani 1 1 d . U . . .
Ti28 Ti 0.89289(9) 0.84517(7) 0.51739(8) 0.1061(6) Uani 1 1 d . U . . .
Ti29 Ti 0.99497(8) 0.75866(9) 0.58797(7) 0.1081(7) Uani 1 1 d . U . . .
O1 O 0.5856(2) 0.75927(19) 0.64128(18) 0.0693(13) Uani 1 1 d . U . . .
O2 O 0.6177(2) 0.70723(18) 0.71942(17) 0.0657(13) Uani 1 1 d . U . . .
O3 O 0.7446(2) 0.79791(18) 0.64653(19) 0.0704(13) Uani 1 1 d . U . . .
O4 O 0.6363(2) 0.66122(19) 0.6154(2) 0.0766(15) Uani 1 1 d . U . . .
O5 O 0.6510(2) 0.76199(18) 0.57510(18) 0.0672(13) Uani 1 1 d . U . . .
O6 O 0.6819(2) 0.79459(18) 0.70944(18) 0.0677(13) Uani 1 1 d . U . . .
O7 O 0.6961(2) 0.72043(18) 0.66362(18) 0.0676(13) Uani 1 1 d . U . . .
O8 O 0.7504(2) 0.71358(18) 0.58919(17) 0.0670(13) Uani 1 1 d . U . . .
O9 O 0.7771(2) 0.65354(19) 0.66139(18) 0.0705(14) Uani 1 1 d . U . . .
O10 O 0.7450(2) 0.7969(2) 0.56695(19) 0.0752(14) Uani 1 1 d . U . . .
O11 O 0.6563(2) 0.6892(2) 0.51346(18) 0.0739(14) Uani 1 1 d . U . . .
O12 O 0.5895(2) 0.78930(19) 0.7219(2) 0.0746(14) Uani 1 1 d . U . . .
O13 O 0.6363(2) 0.83632(18) 0.62457(19) 0.0713(14) Uani 1 1 d . U . . .
O14 O 0.6984(2) 0.6942(2) 0.79786(19) 0.0772(14) Uani 1 1 d . U . . .
O15 O 0.6213(2) 0.74880(19) 0.80057(18) 0.0722(14) Uani 1 1 d . U . . .
O16 O 0.7489(2) 0.73687(19) 0.75654(18) 0.0721(14) Uani 1 1 d . U . . .
O17 O 0.7416(2) 0.7458(2) 0.49785(19) 0.0753(14) Uani 1 1 d . U . . .
O18 O 0.6031(3) 0.6531(2) 0.7927(2) 0.0800(15) Uani 1 1 d . U . . .
O19 O 0.8131(2) 0.7407(2) 0.69237(19) 0.0745(14) Uani 1 1 d . U . . .
O20 O 0.7097(2) 0.64971(19) 0.72796(18) 0.0730(14) Uani 1 1 d . U . . .
O21 O 0.8206(2) 0.6937(2) 0.46903(19) 0.0814(15) Uani 1 1 d . U . . .
O22 O 0.7051(2) 0.7972(2) 0.8058(2) 0.0794(15) Uani 1 1 d . U . . .
O23 O 0.5208(2) 0.7742(2) 0.8159(2) 0.0814(15) Uani 1 1 d . U . . .
O24 O 0.5092(2) 0.7342(2) 0.72839(19) 0.0775(15) Uani 1 1 d . U . . .
O25 O 0.7322(2) 0.62397(19) 0.56446(19) 0.0744(14) Uani 1 1 d . U . . .
O26 O 0.8429(2) 0.7600(2) 0.5792(2) 0.0796(15) Uani 1 1 d . U . . .
O27 O 0.7386(2) 0.6539(2) 0.4823(2) 0.0786(15) Uani 1 1 d . U . . .
O28 O 0.8561(2) 0.7011(2) 0.64303(19) 0.0757(14) Uani 1 1 d . U . . .
O29 O 0.4777(2) 0.7755(2) 0.6443(2) 0.0819(16) Uani 1 1 d . U . . .
O30 O 0.5967(2) 0.8319(2) 0.8143(2) 0.0792(15) Uani 1 1 d . U . . .
O31 O 0.8372(2) 0.6647(2) 0.56174(19) 0.0792(15) Uani 1 1 d . U . . .
O32 O 0.8023(3) 0.8164(2) 0.7419(2) 0.0879(16) Uani 1 1 d D U . . .
O33 O 0.6973(3) 0.7440(2) 0.8840(2) 0.0864(16) Uani 1 1 d . U . . .
O34 O 0.4921(3) 0.6778(2) 0.7973(2) 0.0895(17) Uani 1 1 d . U . . .
O35 O 0.4932(3) 0.8331(2) 0.7389(2) 0.0872(17) Uani 1 1 d . U . . .
O36 O 0.6355(3) 0.7830(2) 0.4872(2) 0.0827(16) Uani 1 1 d . U . . .
O37 O 0.5250(3) 0.8384(2) 0.6388(2) 0.0813(16) Uani 1 1 d . U . . .
O38 O 0.6914(3) 0.5873(2) 0.6564(2) 0.0855(16) Uani 1 1 d . U . . .
O39 O 0.6354(3) 0.8442(2) 0.5294(2) 0.0889(17) Uani 1 1 d . U . . .
O40 O 0.5152(2) 0.6826(2) 0.65204(19) 0.0818(16) Uani 1 1 d . U . . .
O41 O 0.5908(3) 0.6186(2) 0.7020(2) 0.0843(16) Uani 1 1 d . U . . .
O42 O 0.6234(3) 0.8783(2) 0.7012(2) 0.0852(16) Uani 1 1 d D U . . .
O43 O 0.8432(3) 0.7893(2) 0.4947(2) 0.0884(17) Uani 1 1 d . U . . .
O44 O 0.8512(3) 0.8439(2) 0.5597(2) 0.0943(18) Uani 1 1 d . U . . .
O45 O 0.4947(3) 0.6415(2) 0.7242(2) 0.0838(16) Uani 1 1 d . U . . .
O46 O 0.8607(2) 0.8054(2) 0.6513(2) 0.0851(17) Uani 1 1 d . U . . .
O47 O 0.8269(2) 0.6724(2) 0.75559(19) 0.0856(17) Uani 1 1 d . U . . .
O48 O 0.7793(3) 0.6198(2) 0.8143(2) 0.0916(18) Uani 1 1 d . U . . .
O49 O 0.5531(2) 0.7033(2) 0.56024(19) 0.0848(17) Uani 1 1 d . U . . .
O50 O 0.6527(3) 0.7035(2) 0.4165(2) 0.0902(18) Uani 1 1 d . U . . .
O51 O 0.6166(3) 0.5975(2) 0.5151(2) 0.0909(17) Uani 1 1 d . U . . .
O52 O 0.6218(3) 0.6365(3) 0.4347(2) 0.0974(19) Uani 1 1 d . U . . .
O53 O 0.7413(3) 0.7541(2) 0.4066(2) 0.0898(17) Uani 1 1 d . U . . .
O54 O 0.8918(3) 0.6240(2) 0.7044(2) 0.0954(19) Uani 1 1 d . U . . .
O55 O 0.6859(3) 0.5952(2) 0.7879(2) 0.0899(17) Uani 1 1 d . U . . .
O56 O 0.6176(3) 0.7931(2) 0.89351(19) 0.0854(16) Uani 1 1 d . U . . .
O57 O 0.4874(3) 0.8647(2) 0.8035(3) 0.0950(18) Uani 1 1 d . U . . .
O58 O 0.8976(3) 0.6221(2) 0.5109(2) 0.0912(18) Uani 1 1 d . U . . .
O59 O 0.4936(3) 0.8167(2) 0.8834(2) 0.0934(18) Uani 1 1 d . U . . .
O60 O 0.9256(2) 0.7191(2) 0.5503(2) 0.0915(18) Uani 1 1 d . U . . .
O61 O 0.8024(3) 0.5753(2) 0.5145(2) 0.0882(17) Uani 1 1 d . U . . .
O62 O 0.7456(3) 0.8448(2) 0.4861(2) 0.0927(18) Uani 1 1 d . U . . .
O63 O 0.8466(3) 0.6028(2) 0.6300(2) 0.0869(17) Uani 1 1 d . U . . .
O64 O 0.8254(3) 0.7011(2) 0.8413(2) 0.1003(18) Uani 1 1 d D U . . .
O65 O 0.5053(3) 0.5565(2) 0.6915(3) 0.105(2) Uani 1 1 d . U . . .
O66 O 0.4040(3) 0.7380(3) 0.7445(2) 0.0970(19) Uani 1 1 d . U . . .
O67 O 0.7222(3) 0.8835(2) 0.6028(3) 0.1000(19) Uani 1 1 d . U . . .
O68 O 0.9532(3) 0.7573(3) 0.6297(2) 0.0976(19) Uani 1 1 d . U . . .
O69 O 0.9577(3) 0.6636(3) 0.6307(2) 0.0978(19) Uani 1 1 d . U . . .
O70 O 1.0239(3) 0.7437(3) 0.5369(3) 0.105(2) Uani 1 1 d . U . . .
O71 O 0.9155(3) 0.8347(3) 0.4625(3) 0.109(2) Uani 1 1 d . U . . .
O72 O 0.5066(3) 0.5977(2) 0.6103(2) 0.105(2) Uani 1 1 d . U . . .
O73 O 0.7027(3) 0.7652(3) 0.9770(2) 0.111(2) Uani 1 1 d . U . . .
O74 O 0.9593(3) 0.7093(3) 0.4754(2) 0.105(2) Uani 1 1 d . U . . .
O76 O 0.7139(3) 0.8420(2) 0.8850(2) 0.0984(18) Uani 1 1 d . U . . .
O77 O 0.6014(3) 0.7032(2) 0.8716(2) 0.0911(17) Uani 1 1 d . U . . .
O78 O 0.7980(3) 0.6099(3) 0.4328(2) 0.0989(19) Uani 1 1 d . U . . .
O79 O 0.7352(3) 0.6633(3) 0.3911(2) 0.0973(19) Uani 1 1 d . U . . .
O80 O 0.5762(3) 0.8813(3) 0.8880(2) 0.107(2) Uani 1 1 d . U . . .
O81 O 0.5519(3) 0.5638(2) 0.7694(3) 0.103(2) Uani 1 1 d . U . . .
O82 O 0.4191(3) 0.6232(3) 0.6385(2) 0.103(2) Uani 1 1 d . U . . .
O83 O 0.7045(3) 0.5678(2) 0.4865(3) 0.103(2) Uani 1 1 d . U . . .
O84 O 0.7023(3) 0.6507(2) 0.8822(2) 0.0934(18) Uani 1 1 d . U . . .
O85 O 0.3890(3) 0.6437(3) 0.7385(3) 0.114(2) Uani 1 1 d . U . . .
O86 O 0.3990(3) 0.6902(3) 0.6673(3) 0.103(2) Uani 1 1 d . U . . .
O87 O 0.5582(3) 0.6054(2) 0.8507(2) 0.1015(19) Uani 1 1 d . U . . .
O88 O 0.9496(3) 0.8107(3) 0.5634(2) 0.1023(19) Uani 1 1 d . U . . .
O89 O 0.5168(3) 0.6870(3) 0.9092(3) 0.103(2) Uani 1 1 d . U . . .
O90 O 0.5963(3) 0.7230(3) 0.9551(2) 0.106(2) Uani 1 1 d . U . . .
O91 O 0.8187(4) 0.8793(2) 0.4716(3) 0.110(2) Uani 1 1 d . U . . .
O92 O 0.6970(4) 0.6786(3) 0.9478(2) 0.115(2) Uani 1 1 d . U . . .
O93 O 1.0335(3) 0.6975(3) 0.6200(3) 0.115(2) Uani 1 1 d . U . . .
O94 O 0.4438(3) 0.7540(3) 0.8579(2) 0.102(2) Uani 1 1 d . U . . .
O95 O 0.4527(4) 0.5916(3) 0.7813(3) 0.114(2) Uani 1 1 d . U . . .
O96 O 0.8797(3) 0.7698(3) 0.4236(3) 0.109(2) Uani 1 1 d . U . . .
O97 O 1.0608(3) 0.7872(3) 0.6211(3) 0.120(2) Uani 1 1 d . U . . .
O98 O 0.9529(3) 0.8538(3) 0.6466(3) 0.119(2) Uani 1 1 d . U . . .
O99 O 0.4900(4) 0.6117(3) 0.5373(3) 0.138(3) Uani 1 1 d . U . . .
O100 O 0.6024(3) 0.5790(4) 0.5806(3) 0.150(3) Uani 1 1 d . U . . .
O101 O 0.9297(4) 0.8987(3) 0.5307(3) 0.142(3) Uani 1 1 d D U . . .
O102 O 0.9248(3) 0.7091(3) 0.7414(3) 0.107(2) Uani 1 1 d . U . . .
C1 C 1.0107(5) 0.7154(4) 0.5048(4) 0.094(3) Uani 1 1 d . U . . .
C2 C 0.4730(4) 0.8623(4) 0.7602(4) 0.095(3) Uani 1 1 d . U . . .
C3 C 0.4798(4) 0.8168(4) 0.6312(3) 0.078(2) Uani 1 1 d . U . . .
C4 C 0.6176(4) 0.8219(4) 0.4910(4) 0.089(3) Uani 1 1 d . U . . .
C5 C 0.7395(6) 0.5906(4) 0.8120(4) 0.094(3) Uani 1 1 d . U . . .
C6 C 0.7654(6) 0.8760(4) 0.4667(4) 0.101(3) Uani 1 1 d . U . . .
C7 C 0.5566(5) 0.6922(4) 0.9468(4) 0.099(3) Uani 1 1 d . U . . .
C8 C 0.3870(5) 0.6553(5) 0.6395(4) 0.105(3) Uani 1 1 d . U . . .
C9 C 0.6180(5) 0.6728(5) 0.4084(4) 0.099(3) Uani 1 1 d . U . . .
C10 C 0.7571(6) 0.5531(4) 0.4998(4) 0.104(3) Uani 1 1 d . U . . .
C11 C 0.4026(6) 0.6063(5) 0.7610(5) 0.117(4) Uani 1 1 d . U . . .
C12 C 0.4460(5) 0.7942(5) 0.8691(4) 0.098(3) Uani 1 1 d . U . . .
C13 C 0.4719(6) 0.5977(5) 0.5668(4) 0.120(4) Uani 1 1 d . U . . .
C14 C 0.8830(5) 0.5958(4) 0.6705(4) 0.098(3) Uani 1 1 d . U . . .
C15 C 1.0107(5) 0.6656(5) 0.6367(4) 0.117(4) Uani 1 1 d . U . . .
C16 C 0.4221(4) 0.8396(4) 0.6020(4) 0.107(3) Uani 1 1 d . U . . .
H16A H 0.397947 0.818265 0.578609 0.161 Uiso 1 1 calc GR . . . .
H16B H 0.430185 0.866155 0.586317 0.161 Uiso 1 1 calc GR . . . .
H16C H 0.401309 0.848868 0.622481 0.161 Uiso 1 1 calc GR . . . .
C17 C 0.8911(5) 0.8117(5) 0.4242(5) 0.111(3) Uani 1 1 d . U . . .
C18 C 0.5349(5) 0.5420(4) 0.7321(5) 0.102(3) Uani 1 1 d . U . . .
C19 C 0.5085(4) 0.7286(5) 0.5267(3) 0.110(4) Uani 1 1 d . U . . .
H19 H 0.519864 0.761151 0.531510 0.132 Uiso 1 1 calc R . . . .
C20 C 0.5597(5) 0.6633(4) 0.9889(4) 0.116(4) Uani 1 1 d . U . . .
H20A H 0.555486 0.682578 1.013379 0.174 Uiso 1 1 calc GR . . . .
H20B H 0.597497 0.647785 1.000809 0.174 Uiso 1 1 calc GR . . . .
H20C H 0.528282 0.640873 0.979376 0.174 Uiso 1 1 calc GR . . . .
C21 C 0.7635(5) 0.6262(5) 0.3963(4) 0.102(3) Uani 1 1 d . U . . .
C22 C 0.3914(5) 0.8172(5) 0.8684(4) 0.122(4) Uani 1 1 d . U . . .
H22A H 0.397612 0.829941 0.899258 0.184 Uiso 1 1 calc GR . . . .
H22B H 0.359455 0.795163 0.860366 0.184 Uiso 1 1 calc GR . . . .
H22C H 0.381263 0.841368 0.845071 0.184 Uiso 1 1 calc GR . . . .
C23 C 0.9182(5) 0.5546(4) 0.6822(4) 0.119(4) Uani 1 1 d . U . . .
H23A H 0.959225 0.562159 0.688593 0.178 Uiso 1 1 calc GR . . . .
H23B H 0.904613 0.533506 0.655861 0.178 Uiso 1 1 calc GR . . . .
H23C H 0.914401 0.540590 0.709858 0.178 Uiso 1 1 calc GR . . . .
C24 C 0.4293(5) 0.8951(4) 0.7311(5) 0.131(4) Uani 1 1 d . U . . .
H24A H 0.438249 0.902741 0.703305 0.197 Uiso 1 1 calc GR . . . .
H24B H 0.430498 0.922597 0.749238 0.197 Uiso 1 1 calc GR . . . .
H24C H 0.390244 0.881756 0.721517 0.197 Uiso 1 1 calc GR . . . .
C25 C 0.5757(5) 0.8448(4) 0.4486(4) 0.108(3) Uani 1 1 d . U . . .
H25A H 0.578043 0.830752 0.420455 0.162 Uiso 1 1 calc GR . . . .
H25B H 0.585678 0.876857 0.449222 0.162 Uiso 1 1 calc GR . . . .
H25C H 0.535917 0.841701 0.448585 0.162 Uiso 1 1 calc GR . . . .
C26 C 0.7598(6) 0.5466(4) 0.8382(4) 0.133(5) Uani 1 1 d . U . . .
H26A H 0.783243 0.529779 0.823755 0.199 Uiso 1 1 calc GR . . . .
H26B H 0.725839 0.528591 0.836937 0.199 Uiso 1 1 calc GR . . . .
H26C H 0.783512 0.553174 0.870844 0.199 Uiso 1 1 calc GR . . . .
C27 C 0.7238(5) 0.9096(4) 0.4380(4) 0.115(4) Uani 1 1 d . U . . .
H27A H 0.685565 0.895409 0.422888 0.173 Uiso 1 1 calc GR . . . .
H27B H 0.737822 0.921488 0.414179 0.173 Uiso 1 1 calc GR . . . .
H27C H 0.720145 0.934431 0.457988 0.173 Uiso 1 1 calc GR . . . .
C28 C 1.0588(5) 0.6857(4) 0.5001(4) 0.107(3) Uani 1 1 d . U . . .
H28A H 1.084768 0.704085 0.489405 0.161 Uiso 1 1 calc GR . . . .
H28B H 1.041383 0.661763 0.477300 0.161 Uiso 1 1 calc GR . . . .
H28C H 1.081085 0.672250 0.530394 0.161 Uiso 1 1 calc GR . . . .
C29 C 0.7157(5) 0.6506(5) 0.9267(4) 0.112(4) Uani 1 1 d . U . . .
C30 C 0.8788(5) 0.8388(4) 0.3783(4) 0.121(4) Uani 1 1 d . U . . .
H30A H 0.861885 0.868165 0.380974 0.182 Uiso 1 1 calc GR . . . .
H30B H 0.851452 0.821964 0.352098 0.182 Uiso 1 1 calc GR . . . .
H30C H 0.915444 0.843422 0.372928 0.182 Uiso 1 1 calc GR . . . .
C31 C 0.7217(5) 0.7883(5) 0.3714(4) 0.113(3) Uani 1 1 d . U . . .
H31 H 0.749291 0.814397 0.380784 0.136 Uiso 1 1 calc R . . . .
C32 C 0.9507(6) 0.5986(5) 0.5246(5) 0.128(4) Uani 1 1 d . U . . .
H32 H 0.981866 0.621703 0.538224 0.153 Uiso 1 1 calc R . . . .
C33 C 0.7417(5) 0.7646(5) 1.0250(4) 0.130(4) Uani 1 1 d . U . . .
H33 H 0.745447 0.796245 1.036961 0.156 Uiso 1 1 calc R . . . .
C34 C 0.3632(4) 0.7721(5) 0.7401(4) 0.113(4) Uani 1 1 d . U . . .
H34 H 0.384187 0.797571 0.760664 0.135 Uiso 1 1 calc R . . . .
C35 C 0.4527(5) 0.7236(5) 0.5338(4) 0.126(4) Uani 1 1 d . U . . .
H35A H 0.439344 0.692230 0.527644 0.189 Uiso 1 1 calc GR . . . .
H35B H 0.423601 0.743668 0.512374 0.189 Uiso 1 1 calc GR . . . .
H35C H 0.457997 0.731427 0.566075 0.189 Uiso 1 1 calc GR . . . .
C36 C 0.5808(6) 0.5822(4) 0.8940(4) 0.123(4) Uani 1 1 d . U . . .
H36 H 0.603625 0.604171 0.918413 0.148 Uiso 1 1 calc R . . . .
C37 C 0.7577(6) 0.6039(5) 0.3499(4) 0.146(5) Uani 1 1 d . U . . .
H37A H 0.777417 0.622446 0.333643 0.219 Uiso 1 1 calc GR . . . .
H37B H 0.716326 0.600955 0.330489 0.219 Uiso 1 1 calc GR . . . .
H37C H 0.775679 0.573853 0.355890 0.219 Uiso 1 1 calc GR . . . .
C38 C 0.5074(5) 0.7151(6) 0.4781(4) 0.148(6) Uani 1 1 d . U . . .
H38A H 0.547141 0.716269 0.477676 0.222 Uiso 1 1 calc GR . . . .
H38B H 0.482477 0.736136 0.454744 0.222 Uiso 1 1 calc GR . . . .
H38C H 0.492024 0.684431 0.470798 0.222 Uiso 1 1 calc GR . . . .
C39 C 0.3169(5) 0.7575(6) 0.7564(4) 0.145(5) Uani 1 1 d . U . . .
H39A H 0.289835 0.737659 0.733049 0.218 Uiso 1 1 calc GR . . . .
H39B H 0.295785 0.783978 0.761226 0.218 Uiso 1 1 calc GR . . . .
H39C H 0.334141 0.741129 0.785943 0.218 Uiso 1 1 calc GR . . . .
C40 C 0.5555(8) 0.4943(5) 0.7351(6) 0.176(7) Uani 1 1 d . U . . .
H40A H 0.522087 0.474364 0.720337 0.264 Uiso 1 1 calc GR . . . .
H40B H 0.574552 0.485828 0.767990 0.264 Uiso 1 1 calc GR . . . .
H40C H 0.583321 0.491437 0.719049 0.264 Uiso 1 1 calc GR . . . .
C41 C 0.3420(5) 0.7902(5) 0.6870(4) 0.145(5) Uani 1 1 d . U . . .
H41A H 0.375534 0.802212 0.680626 0.217 Uiso 1 1 calc GR . . . .
H41B H 0.312909 0.814081 0.682654 0.217 Uiso 1 1 calc GR . . . .
H41C H 0.324645 0.765229 0.665562 0.217 Uiso 1 1 calc GR . . . .
C42 C 0.5609(6) 0.6764(6) 0.3675(5) 0.167(7) Uani 1 1 d . U . . .
H42A H 0.541772 0.705003 0.369378 0.251 Uiso 1 1 calc GR . . . .
H42B H 0.535495 0.651208 0.368380 0.251 Uiso 1 1 calc GR . . . .
H42C H 0.568504 0.675391 0.338272 0.251 Uiso 1 1 calc GR . . . .
C43 C 0.5296(7) 0.5661(5) 0.9063(5) 0.157(6) Uani 1 1 d . U . . .
H43A H 0.505381 0.592001 0.907490 0.235 Uiso 1 1 calc GR . . . .
H43B H 0.544012 0.551153 0.936809 0.235 Uiso 1 1 calc GR . . . .
H43C H 0.506298 0.544726 0.882526 0.235 Uiso 1 1 calc GR . . . .
C44 C 1.0516(5) 0.6301(6) 0.6652(5) 0.170(6) Uani 1 1 d . U . . .
H44A H 1.091267 0.636618 0.666462 0.256 Uiso 1 1 calc R . . . .
H44B H 1.050890 0.630102 0.696949 0.256 Uiso 1 1 calc R . . . .
H44C H 1.039376 0.600483 0.650881 0.256 Uiso 1 1 calc R . . . .
C45 C 0.3505(7) 0.5777(6) 0.7626(6) 0.186(7) Uani 1 1 d . U . . .
H45A H 0.316937 0.597390 0.758335 0.280 Uiso 1 1 calc GR . . . .
H45B H 0.361458 0.562449 0.792940 0.280 Uiso 1 1 calc GR . . . .
H45C H 0.340204 0.555060 0.737670 0.280 Uiso 1 1 calc GR . . . .
C46 C 0.6637(5) 0.8040(5) 0.3671(5) 0.141(5) Uani 1 1 d . U . . .
H46A H 0.638106 0.777931 0.364548 0.211 Uiso 1 1 calc GR . . . .
H46B H 0.647648 0.822847 0.339204 0.211 Uiso 1 1 calc GR . . . .
H46C H 0.666322 0.821689 0.394811 0.211 Uiso 1 1 calc GR . . . .
C47 C 0.6226(6) 0.5469(5) 0.8889(5) 0.151(5) Uani 1 1 d . U . . .
H47A H 0.600488 0.521493 0.870575 0.227 Uiso 1 1 calc GR . . . .
H47B H 0.647540 0.536294 0.919874 0.227 Uiso 1 1 calc GR . . . .
H47C H 0.646920 0.560198 0.872926 0.227 Uiso 1 1 calc GR . . . .
C48 C 0.4145(6) 0.5758(6) 0.5524(5) 0.163(6) Uani 1 1 d . U . . .
H48A H 0.415950 0.550662 0.573583 0.244 Uiso 1 1 calc GR . . . .
H48B H 0.404118 0.564235 0.520481 0.244 Uiso 1 1 calc GR . . . .
H48C H 0.385165 0.597714 0.553444 0.244 Uiso 1 1 calc GR . . . .
C49 C 0.7123(8) 0.7363(7) 1.0529(4) 0.189(7) Uani 1 1 d . U . . .
H49A H 0.670296 0.734398 1.035351 0.283 Uiso 1 1 calc GR . . . .
H49B H 0.719152 0.750670 1.083168 0.283 Uiso 1 1 calc GR . . . .
H49C H 0.729047 0.705811 1.057907 0.283 Uiso 1 1 calc GR . . . .
C50 C 0.7258(8) 0.7671(6) 0.3278(5) 0.186(7) Uani 1 1 d . U . . .
H50A H 0.766730 0.760262 0.332967 0.280 Uiso 1 1 calc GR . . . .
H50B H 0.710483 0.788113 0.301588 0.280 Uiso 1 1 calc GR . . . .
H50C H 0.702986 0.739123 0.320686 0.280 Uiso 1 1 calc GR . . . .
C51 C 0.9537(7) 0.5680(5) 0.5630(6) 0.172(6) Uani 1 1 d . U . . .
H51A H 0.934299 0.582037 0.582502 0.258 Uiso 1 1 calc GR . . . .
H51B H 0.994656 0.562124 0.582009 0.258 Uiso 1 1 calc GR . . . .
H51C H 0.934217 0.539551 0.550267 0.258 Uiso 1 1 calc GR . . . .
C52 C 1.1244(6) 0.7808(5) 0.6425(5) 0.141(4) Uani 1 1 d . U . . .
H52 H 1.136588 0.754497 0.627822 0.169 Uiso 1 1 calc R . . . .
C53 C 0.9589(7) 0.5819(6) 0.4832(6) 0.186(7) Uani 1 1 d . U . . .
H53A H 0.926661 0.561628 0.466325 0.278 Uiso 1 1 calc GR . . . .
H53B H 0.995862 0.565462 0.492057 0.278 Uiso 1 1 calc GR . . . .
H53C H 0.959594 0.607374 0.462968 0.278 Uiso 1 1 calc GR . . . .
C54 C 0.7580(8) 0.6126(6) 0.9543(5) 0.188(8) Uani 1 1 d . U . . .
H54A H 0.735792 0.585038 0.953770 0.281 Uiso 1 1 calc GR . . . .
H54B H 0.778065 0.622283 0.986645 0.281 Uiso 1 1 calc GR . . . .
H54C H 0.786886 0.606673 0.939683 0.281 Uiso 1 1 calc GR . . . .
C55 C 0.7641(7) 0.5031(5) 0.4973(7) 0.192(8) Uani 1 1 d . U . . .
H55A H 0.792256 0.496550 0.482215 0.288 Uiso 1 1 calc GR . . . .
H55B H 0.726333 0.489548 0.479079 0.288 Uiso 1 1 calc GR . . . .
H55C H 0.778146 0.490495 0.528907 0.288 Uiso 1 1 calc GR . . . .
C56 C 0.3355(11) 0.6556(10) 0.5947(9) 0.127(8) Uani 0.5 1 d . U P A 1
H56A H 0.349036 0.654415 0.568289 0.191 Uiso 0.5 1 calc GR . P A 1
H56B H 0.312876 0.683322 0.592715 0.191 Uiso 0.5 1 calc GR . P A 1
H56C H 0.310781 0.629349 0.593606 0.191 Uiso 0.5 1 calc GR . P A 1
C57 C 1.1538(7) 0.8216(5) 0.6360(5) 0.157(5) Uani 1 1 d . U . . .
H57A H 1.196086 0.817508 0.650233 0.236 Uiso 1 1 calc R . . . .
H57B H 1.142990 0.827646 0.602561 0.236 Uiso 1 1 calc R . . . .
H57C H 1.141947 0.847216 0.650869 0.236 Uiso 1 1 calc R . . . .
C58 C 0.7994(7) 0.7494(8) 1.0283(5) 0.204(9) Uani 1 1 d . U . . .
H58A H 0.796917 0.718419 1.016502 0.306 Uiso 1 1 calc GR . . . .
H58B H 0.825783 0.750235 1.061009 0.306 Uiso 1 1 calc GR . . . .
H58C H 0.814390 0.769258 1.009669 0.306 Uiso 1 1 calc GR . . . .
C59 C 1.1336(8) 0.7704(6) 0.6924(6) 0.174(5) Uani 1 1 d . U . . .
H59A H 1.156302 0.794728 0.712443 0.261 Uiso 1 1 calc GR . . . .
H59B H 1.154937 0.741872 0.701334 0.261 Uiso 1 1 calc GR . . . .
H59C H 1.095781 0.767817 0.696176 0.261 Uiso 1 1 calc GR . . . .
C60 C 0.6162(5) 0.5642(4) 0.5426(5) 0.114(3) Uani 1 1 d . U . . .
C61 C 0.6451(9) 0.5218(6) 0.5431(7) 0.212(9) Uani 1 1 d . U . . .
H61A H 0.639058 0.501743 0.566431 0.318 Uiso 1 1 calc R . . . .
H61B H 0.628889 0.507699 0.512231 0.318 Uiso 1 1 calc R . . . .
H61C H 0.686945 0.526995 0.551093 0.318 Uiso 1 1 calc R . . . .
C62 C 1.0214(8) 0.7315(6) 0.7531(6) 0.191(6) Uani 1 1 d D U . . .
H62A H 1.028211 0.727729 0.723699 0.287 Uiso 1 1 calc GR . . . .
H62B H 1.058799 0.735750 0.778725 0.287 Uiso 1 1 calc GR . . . .
H62C H 0.996601 0.757977 0.750813 0.287 Uiso 1 1 calc GR . . . .
C63 C 0.9908(9) 0.6891(7) 0.7624(6) 0.205(5) Uani 1 1 d D U . . .
H63 H 0.997894 0.660221 0.748381 0.246 Uiso 1 1 calc R . . . .
C64 C 0.9974(10) 0.6871(8) 0.8148(7) 0.234(7) Uani 1 1 d D U . . .
H64A H 0.977885 0.660092 0.820411 0.351 Uiso 1 1 calc R . . . .
H64B H 1.038938 0.686039 0.834386 0.351 Uiso 1 1 calc R . . . .
H64C H 0.979677 0.714063 0.822711 0.351 Uiso 1 1 calc R . . . .
C65 C 1.0267(9) 0.8766(8) 0.7208(6) 0.232(7) Uani 1 1 d D U . . .
H65A H 1.056087 0.900179 0.733873 0.347 Uiso 1 1 calc R . . . .
H65B H 0.998389 0.877248 0.736602 0.347 Uiso 1 1 calc R . . . .
H65C H 1.045841 0.847045 0.725463 0.347 Uiso 1 1 calc R . . . .
C66 C 0.9954(9) 0.8850(6) 0.6689(6) 0.202(5) Uani 1 1 d D U . . .
H66 H 1.025971 0.881291 0.654661 0.242 Uiso 1 1 calc R . . . .
C67 C 0.7611(8) 0.9100(5) 0.5929(7) 0.178(6) Uani 1 1 d . U . . .
H67 H 0.775089 0.891322 0.571857 0.214 Uiso 1 1 calc R . . . .
C68 C 0.7257(11) 0.9508(6) 0.5608(6) 0.229(8) Uani 1 1 d . U . . .
H68A H 0.702245 0.939205 0.529793 0.344 Uiso 1 1 calc GR . . . .
H68B H 0.753155 0.973454 0.557849 0.344 Uiso 1 1 calc GR . . . .
H68C H 0.699894 0.964524 0.575157 0.344 Uiso 1 1 calc GR . . . .
C69 C 0.8102(8) 0.9284(6) 0.6244(9) 0.230(9) Uani 1 1 d . U . . .
H69A H 0.810300 0.923659 0.656050 0.344 Uiso 1 1 calc GR . . . .
H69B H 0.811167 0.960812 0.618442 0.344 Uiso 1 1 calc GR . . . .
H69C H 0.844629 0.913891 0.621482 0.344 Uiso 1 1 calc GR . . . .
C70 C 0.6081(7) 0.9060(5) 0.7359(5) 0.175(5) Uani 1 1 d D U . . .
H70 H 0.589631 0.884356 0.751488 0.209 Uiso 1 1 calc R . . . .
C71 C 0.5592(8) 0.9397(6) 0.7097(7) 0.205(6) Uani 1 1 d D U . . .
H71A H 0.572859 0.959575 0.690262 0.307 Uiso 1 1 calc GR . . . .
H71B H 0.549051 0.957835 0.732426 0.307 Uiso 1 1 calc GR . . . .
H71C H 0.524738 0.923018 0.689942 0.307 Uiso 1 1 calc GR . . . .
C72 C 0.6605(7) 0.9254(6) 0.7752(6) 0.200(6) Uani 1 1 d D U . . .
H72A H 0.696507 0.916345 0.770718 0.299 Uiso 1 1 calc DGR . . . .
H72B H 0.660866 0.913966 0.805273 0.299 Uiso 1 1 calc GR . . . .
H72C H 0.657807 0.958435 0.774872 0.299 Uiso 1 1 calc GR . . . .
C73 C 0.7744(7) 0.8571(6) 0.7943(6) 0.170(5) Uani 1 1 d D U . . .
H73A H 0.733451 0.849846 0.776775 0.255 Uiso 1 1 calc DGR . . . .
H73B H 0.777058 0.887194 0.808241 0.255 Uiso 1 1 calc GR . . . .
H73C H 0.790881 0.834725 0.819089 0.255 Uiso 1 1 calc GR . . . .
C74 C 0.8081(8) 0.8565(5) 0.7619(6) 0.190(5) Uani 1 1 d D U . . .
H74 H 0.846512 0.849592 0.786846 0.228 Uiso 1 1 calc R . . . .
C75 C 0.8293(9) 0.8987(6) 0.7450(7) 0.228(7) Uani 1 1 d D U . . .
H75A H 0.856877 0.890336 0.729893 0.343 Uiso 1 1 calc GR . . . .
H75B H 0.848649 0.918548 0.771582 0.343 Uiso 1 1 calc GR . . . .
H75C H 0.795922 0.914520 0.722472 0.343 Uiso 1 1 calc GR . . . .
C76 C 0.8483(14) 0.7195(11) 0.9264(11) 0.165(7) Uani 0.5 1 d D U P B 1
H76A H 0.866839 0.705525 0.957161 0.248 Uiso 0.5 1 calc R . P B 1
H76B H 0.869257 0.747204 0.924725 0.248 Uiso 0.5 1 calc R . P B 1
H76C H 0.807645 0.726720 0.921554 0.248 Uiso 0.5 1 calc R . P B 1
C77 C 0.8503(11) 0.6873(10) 0.8893(6) 0.166(6) Uani 0.5 1 d D U P B 1
H77 H 0.832544 0.657948 0.893285 0.199 Uiso 0.5 1 calc R . P B 1
C78 C 0.9736(9) 0.9331(6) 0.6578(7) 0.219(6) Uani 1 1 d D U . . .
H78A H 0.996871 0.948779 0.642341 0.328 Uiso 1 1 calc GR . . . .
H78B H 0.977321 0.948875 0.686797 0.328 Uiso 1 1 calc GR . . . .
H78C H 0.932570 0.932758 0.637058 0.328 Uiso 1 1 calc GR . . . .
C79 C 0.9234(9) 0.9415(6) 0.5058(7) 0.207(5) Uani 1 1 d D U . . .
H79 H 0.916883 0.937037 0.472005 0.249 Uiso 0.5 1 calc R . P C 1
H79A H 0.961970 0.956626 0.521159 0.249 Uiso 0.5 1 calc R . P D 2
C80 C 0.9877(9) 0.9500(13) 0.5349(13) 0.215(8) Uani 0.5 1 d D U P E 1
H80A H 0.999610 0.979249 0.526363 0.322 Uiso 0.5 1 calc R . P E 1
H80B H 0.993047 0.950159 0.568152 0.322 Uiso 0.5 1 calc R . P E 1
H80C H 1.011578 0.926037 0.528907 0.322 Uiso 0.5 1 calc R . P E 1
C81 C 0.7515(13) 0.9180(8) 0.8911(10) 0.149(7) Uani 0.55 1 d D U P F 2
H81A H 0.764958 0.927387 0.866068 0.224 Uiso 0.55 1 calc GR . P F 2
H81B H 0.769812 0.936950 0.918667 0.224 Uiso 0.55 1 calc GR . P F 2
H81C H 0.708984 0.921207 0.880593 0.224 Uiso 0.55 1 calc GR . P F 2
C82 C 0.7329(13) 0.8744(10) 0.9653(8) 0.135(7) Uani 0.45 1 d D U P F 1
H82A H 0.702017 0.888547 0.973822 0.203 Uiso 0.45 1 calc GR . P F 1
H82B H 0.771034 0.884920 0.986572 0.203 Uiso 0.45 1 calc GR . P F 1
H82C H 0.730579 0.841535 0.967714 0.203 Uiso 0.45 1 calc GR . P F 1
C83 C 0.8988(10) 0.7614(9) 0.8559(9) 0.132(6) Uani 0.5 1 d D U P B 2
H83A H 0.928403 0.737632 0.862184 0.197 Uiso 0.5 1 calc GR . P B 2
H83B H 0.912841 0.785253 0.879419 0.197 Uiso 0.5 1 calc GR . P B 2
H83C H 0.891483 0.774141 0.824802 0.197 Uiso 0.5 1 calc GR . P B 2
C84 C 0.8433(11) 0.7596(9) 0.9036(8) 0.120(6) Uani 0.5 1 d D U P B 2
H84A H 0.805121 0.755010 0.906339 0.179 Uiso 0.5 1 calc GR . P B 2
H84B H 0.852146 0.791986 0.905293 0.179 Uiso 0.5 1 calc GR . P B 2
H84C H 0.873314 0.743885 0.929074 0.179 Uiso 0.5 1 calc GR . P B 2
C85 C 0.8420(10) 0.7414(9) 0.8578(8) 0.125(5) Uani 0.5 1 d D U P B 2
H85 H 0.811827 0.760891 0.835054 0.150 Uiso 0.5 1 calc R . P B 2
C86 C 0.5859(10) 0.9527(8) 0.8775(8) 0.264(7) Uani 1 1 d D U . . .
H86A H 0.563715 0.956221 0.844029 0.396 Uiso 1 1 calc R . . . .
H86B H 0.595761 0.982563 0.891967 0.396 Uiso 1 1 calc R . . . .
H86C H 0.621835 0.935863 0.881909 0.396 Uiso 1 1 calc R . . . .
C87 C 0.7913(13) 0.8558(10) 0.9554(7) 0.161(7) Uani 0.55 1 d D U P F 2
H87A H 0.828068 0.871768 0.971350 0.242 Uiso 0.55 1 calc R . P F 2
H87B H 0.762663 0.864349 0.969356 0.242 Uiso 0.55 1 calc R . P F 2
H87C H 0.798142 0.823145 0.958682 0.242 Uiso 0.55 1 calc R . P F 2
C88 C 0.9159(12) 0.6799(12) 0.8978(12) 0.188(8) Uani 0.5 1 d D U P B 1
H88A H 0.921833 0.648851 0.889371 0.281 Uiso 0.5 1 calc GR . P B 1
H88B H 0.939013 0.684981 0.930894 0.281 Uiso 0.5 1 calc GR . P B 1
H88C H 0.928209 0.701051 0.878654 0.281 Uiso 0.5 1 calc GR . P B 1
C89 C 0.5486(9) 0.9267(7) 0.9005(7) 0.218(6) Uani 1 1 d D U . . .
H89 H 0.505705 0.931442 0.891897 0.261 Uiso 1 1 calc R . . . .
C90 C 0.5927(9) 0.9256(8) 0.9525(6) 0.241(7) Uani 1 1 d D U . . .
H90A H 0.574890 0.909670 0.972007 0.361 Uiso 1 1 calc R . . . .
H90B H 0.628391 0.909814 0.953861 0.361 Uiso 1 1 calc R . . . .
H90C H 0.602317 0.956514 0.963919 0.361 Uiso 1 1 calc R . . . .
C93 C 0.7682(12) 0.8683(8) 0.9037(7) 0.136(5) Uani 0.55 1 d D U P F 2
H93 H 0.796316 0.858173 0.888822 0.163 Uiso 0.55 1 calc R . P F 2
C94 C 0.3155(10) 0.6478(10) 0.6201(9) 0.120(7) Uani 0.5 1 d . U P A 2
H94A H 0.302924 0.633534 0.589239 0.179 Uiso 0.5 1 calc GR . P A 2
H94B H 0.296064 0.677004 0.617806 0.179 Uiso 0.5 1 calc GR . P A 2
H94C H 0.305290 0.628232 0.641794 0.179 Uiso 0.5 1 calc GR . P A 2
C95 C 0.7182(6) 0.5514(4) 0.6862(5) 0.139(4) Uani 1 1 d D U . . .
H95 H 0.720799 0.560556 0.718313 0.167 Uiso 0.5 1 calc R . P G 1
H95A H 0.750152 0.564142 0.713923 0.167 Uiso 0.5 1 calc R . P H 2
C96 C 0.7469(13) 0.5246(10) 0.6561(9) 0.154(9) Uani 0.5 1 d D U P I 2
H96A H 0.767399 0.498141 0.673609 0.230 Uiso 0.5 1 calc R . P I 2
H96B H 0.716587 0.514686 0.627010 0.230 Uiso 0.5 1 calc R . P I 2
H96C H 0.774769 0.544075 0.648836 0.230 Uiso 0.5 1 calc R . P I 2
C97 C 0.6839(16) 0.5197(9) 0.7034(10) 0.174(10) Uani 0.5 1 d D U P I 2
H97A H 0.663682 0.536416 0.720674 0.261 Uiso 0.5 1 calc GR . P I 2
H97B H 0.710086 0.497373 0.724116 0.261 Uiso 0.5 1 calc GR . P I 2
H97C H 0.655123 0.504190 0.676847 0.261 Uiso 0.5 1 calc GR . P I 2
C98 C 0.7786(10) 0.5377(16) 0.6899(18) 0.31(3) Uani 0.5 1 d D U P I 1
H98A H 0.791862 0.512482 0.711778 0.460 Uiso 0.5 1 calc R . P I 1
H98B H 0.778098 0.528484 0.659081 0.460 Uiso 0.5 1 calc R . P I 1
H98C H 0.805246 0.563344 0.701173 0.460 Uiso 0.5 1 calc R . P I 1
C99 C 0.6778(12) 0.5104(8) 0.6727(9) 0.133(9) Uani 0.5 1 d D U P I 1
H99A H 0.645774 0.514334 0.684396 0.200 Uiso 0.5 1 calc GR . P I 1
H99B H 0.699852 0.483116 0.686513 0.200 Uiso 0.5 1 calc GR . P I 1
H99C H 0.661779 0.507386 0.638669 0.200 Uiso 0.5 1 calc GR . P I 1
C100 C 0.8794(9) 0.9753(7) 0.5129(8) 0.242(7) Uani 1 1 d D U . . .
H10A H 0.878447 1.002737 0.494830 0.363 Uiso 1 1 calc R . . . .
H10B H 0.840496 0.961600 0.502343 0.363 Uiso 1 1 calc R . . . .
H10C H 0.891376 0.982968 0.546111 0.363 Uiso 1 1 calc R . . . .
C101 C 0.7833(11) 0.9037(12) 0.9124(11) 0.133(7) Uani 0.45 1 d D U P F 1
H10D H 0.809382 0.877905 0.915575 0.199 Uiso 0.45 1 calc GR . P F 1
H10E H 0.801556 0.925276 0.937705 0.199 Uiso 0.45 1 calc GR . P F 1
H10F H 0.776013 0.918501 0.882271 0.199 Uiso 0.45 1 calc GR . P F 1
C102 C 0.7252(11) 0.8873(11) 0.9151(8) 0.132(6) Uani 0.45 1 d D U P F 1
H102 H 0.693195 0.909800 0.901706 0.159 Uiso 0.45 1 calc R . P F 1
C103 C 0.9120(17) 0.9463(14) 0.4529(8) 0.205(8) Uani 0.5 1 d D U P E 2
H10G H 0.909441 0.978300 0.444465 0.307 Uiso 0.5 1 calc R . P E 2
H10H H 0.944149 0.932262 0.445936 0.307 Uiso 0.5 1 calc R . P E 2
H10I H 0.875316 0.931172 0.434844 0.307 Uiso 0.5 1 calc R . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O23 1.986(6) . ?
Cu1 O34 2.136(7) . ?
Cu1 O77 2.034(7) . ?
Cu1 O89 1.947(7) . ?
Cu1 O94 2.045(8) . ?
Cu2 O21 2.159(6) . ?
Cu2 O43 2.007(7) . ?
Cu2 O60 2.000(6) . ?
Cu2 O74 1.962(7) . ?
Cu2 O96 1.969(8) . ?
Cu3 Ti1 3.052(2) . ?
Cu3 O4 1.932(6) . ?
Cu3 O49 2.024(7) . ?
Cu3 O99 1.936(8) . ?
Cu3 O100 1.871(10) . ?
Ti1 Ti2 2.937(2) . ?
Ti1 Ti3 3.384(2) . ?
Ti1 Ti5 3.365(2) . ?
Ti1 O1 1.833(6) . ?
Ti1 O4 1.924(6) . ?
Ti1 O5 1.836(5) . ?
Ti1 O7 1.935(6) . ?
Ti1 O49 1.978(6) . ?
Ti2 Ti6 3.384(2) . ?
Ti2 Ti8 3.379(2) . ?
Ti2 O4 1.867(6) . ?
Ti2 O7 1.888(6) . ?
Ti2 O9 1.829(5) . ?
Ti2 O20 1.848(5) . ?
Ti2 O38 2.102(6) . ?
Ti3 Ti4 3.217(2) . ?
Ti3 Ti10 3.045(2) . ?
Ti3 Ti11 3.150(2) . ?
Ti3 Ti23 3.363(2) . ?
Ti3 O1 1.989(5) . ?
Ti3 O2 1.945(5) . ?
Ti3 O12 2.128(6) . ?
Ti3 O24 1.942(6) . ?
Ti3 O29 2.024(6) . ?
Ti3 O40 1.771(6) . ?
Ti4 Ti6 3.178(2) . ?
Ti4 Ti9 3.052(2) . ?
Ti4 Ti14 3.208(2) . ?
Ti4 Ti16 3.163(2) . ?
Ti4 O2 1.979(5) . ?
Ti4 O6 2.025(5) . ?
Ti4 O12 2.159(6) . ?
Ti4 O14 2.121(6) . ?
Ti4 O15 2.057(5) . ?
Ti4 O16 2.026(6) . ?
Ti4 O22 1.890(6) . ?
Ti5 Ti7 3.210(2) . ?
Ti5 Ti12 3.159(2) . ?
Ti5 Ti13 3.062(2) . ?
Ti5 Ti17 3.351(2) . ?
Ti5 O5 1.962(5) . ?
Ti5 O8 1.937(5) . ?
Ti5 O10 2.127(6) . ?
Ti5 O11 1.762(6) . ?
Ti5 O17 1.942(6) . ?
Ti5 O36 2.048(6) . ?
Ti6 Ti14 3.052(2) . ?
Ti6 Ti22 3.156(2) . ?
Ti6 Ti23 3.347(2) . ?
Ti6 O2 1.940(5) . ?
Ti6 O14 2.111(6) . ?
Ti6 O18 1.937(6) . ?
Ti6 O20 1.960(6) . ?
Ti6 O41 1.782(6) . ?
Ti6 O55 2.048(7) . ?
Ti7 Ti8 3.219(2) . ?
Ti7 Ti9 3.047(2) . ?
Ti7 Ti13 3.222(2) . ?
Ti7 Ti27 3.148(2) . ?
Ti7 O3 2.020(5) . ?
Ti7 O8 1.990(5) . ?
Ti7 O10 2.167(6) . ?
Ti7 O19 1.996(6) . ?
Ti7 O26 2.072(6) . ?
Ti7 O28 2.171(6) . ?
Ti7 O46 1.878(6) . ?
Ti8 Ti17 3.347(2) . ?
Ti8 Ti18 3.054(2) . ?
Ti8 Ti20 3.174(2) . ?
Ti8 O8 1.953(6) . ?
Ti8 O9 1.974(5) . ?
Ti8 O25 1.765(6) . ?
Ti8 O28 2.120(6) . ?
Ti8 O31 1.968(6) . ?
Ti8 O63 2.051(6) . ?
Ti9 O3 1.894(6) . ?
Ti9 O6 1.885(5) . ?
Ti9 O7 2.089(5) . ?
Ti9 O16 1.914(6) . ?
Ti9 O19 1.921(6) . ?
Ti9 O32 1.930(7) . ?
Ti10 Ti16 3.154(2) . ?
Ti10 Ti24 2.960(2) . ?
Ti10 O12 2.047(5) . ?
Ti10 O15 1.980(6) . ?
Ti10 O23 1.815(6) . ?
Ti10 O24 1.927(6) . ?
Ti10 O30 2.061(6) . ?
Ti10 O35 1.999(6) . ?
Ti11 O1 2.075(6) . ?
Ti11 O6 1.903(5) . ?
Ti11 O12 2.045(5) . ?
Ti11 O13 1.818(5) . ?
Ti11 O37 2.037(6) . ?
Ti11 O42 1.867(7) . ?
Ti12 O3 1.891(6) . ?
Ti12 O5 2.121(6) . ?
Ti12 O10 2.056(5) . ?
Ti12 O13 1.857(5) . ?
Ti12 O39 2.027(7) . ?
Ti12 O67 1.849(7) . ?
Ti13 Ti27 3.148(2) . ?
Ti13 Ti28 2.944(2) . ?
Ti13 O10 2.033(5) . ?
Ti13 O17 1.919(6) . ?
Ti13 O26 1.945(6) . ?
Ti13 O43 1.798(6) . ?
Ti13 O44 2.038(7) . ?
Ti13 O62 2.013(7) . ?
Ti14 Ti16 3.138(3) . ?
Ti14 Ti26 2.939(2) . ?
Ti14 O14 2.036(5) . ?
Ti14 O15 1.945(6) . ?
Ti14 O18 1.933(6) . ?
Ti14 O33 2.047(7) . ?
Ti14 O77 1.812(6) . ?
Ti14 O84 1.991(7) . ?
Ti15 Ti19 2.969(2) . ?
Ti15 O17 1.999(6) . ?
Ti15 O21 1.852(6) . ?
Ti15 O27 2.043(6) . ?
Ti15 O50 2.061(7) . ?
Ti15 O53 1.744(7) . ?
Ti15 O79 2.061(7) . ?
Ti16 Ti24 3.008(2) . ?
Ti16 Ti26 2.999(3) . ?
Ti16 O15 2.184(6) . ?
Ti16 O22 1.911(6) . ?
Ti16 O30 1.957(6) . ?
Ti16 O33 1.943(7) . ?
Ti16 O56 2.111(6) . ?
Ti16 O76 1.742(7) . ?
Ti17 O11 1.892(6) . ?
Ti17 O25 1.893(6) . ?
Ti17 O27 1.797(6) . ?
Ti17 O51 2.085(6) . ?
Ti17 O52 2.061(7) . ?
Ti17 O83 2.080(7) . ?
Ti18 Ti27 3.150(3) . ?
Ti18 Ti29 2.951(3) . ?
Ti18 O26 1.963(6) . ?
Ti18 O28 2.036(5) . ?
Ti18 O31 1.911(6) . ?
Ti18 O60 1.814(6) . ?
Ti18 O68 2.058(7) . ?
Ti18 O69 2.012(7) . ?
Ti19 O21 1.840(7) . ?
Ti19 O27 2.045(6) . ?
Ti19 O31 1.995(6) . ?
Ti19 O58 1.757(6) . ?
Ti19 O61 2.076(7) . ?
Ti19 O78 2.081(7) . ?
Ti20 O9 2.132(6) . ?
Ti20 O19 1.887(6) . ?
Ti20 O28 2.057(6) . ?
Ti20 O47 1.857(6) . ?
Ti20 O54 2.065(7) . ?
Ti20 O102 1.818(7) . ?
Ti21 Ti25 2.976(3) . ?
Ti21 O24 1.994(6) . ?
Ti21 O34 1.840(6) . ?
Ti21 O45 2.049(7) . ?
Ti21 O66 1.766(8) . ?
Ti21 O85 2.103(7) . ?
Ti21 O86 2.051(7) . ?
Ti22 O14 2.087(6) . ?
Ti22 O16 1.887(6) . ?
Ti22 O20 2.098(6) . ?
Ti22 O47 1.828(6) . ?
Ti22 O48 1.993(7) . ?
Ti22 O64 1.840(7) . ?
Ti23 O40 1.889(7) . ?
Ti23 O41 1.878(7) . ?
Ti23 O45 1.797(6) . ?
Ti23 O65 2.077(7) . ?
Ti23 O72 2.063(7) . ?
Ti23 O82 2.089(7) . ?
Ti24 O23 2.026(6) . ?
Ti24 O30 1.932(6) . ?
Ti24 O56 1.916(6) . ?
Ti24 O57 2.105(7) . ?
Ti24 O59 1.973(6) . ?
Ti24 O80 1.804(8) . ?
Ti25 O18 1.983(6) . ?
Ti25 O34 1.883(7) . ?
Ti25 O45 2.044(6) . ?
Ti25 O81 2.061(8) . ?
Ti25 O87 1.741(7) . ?
Ti25 O95 2.052(8) . ?
Ti26 O33 1.934(6) . ?
Ti26 O56 1.873(7) . ?
Ti26 O73 1.761(7) . ?
Ti26 O77 2.026(7) . ?
Ti26 O90 2.007(7) . ?
Ti26 O92 2.120(8) . ?
Ti27 Ti28 3.006(3) . ?
Ti27 Ti29 3.003(3) . ?
Ti27 O26 2.194(6) . ?
Ti27 O44 1.964(7) . ?
Ti27 O46 1.905(6) . ?
Ti27 O68 1.946(8) . ?
Ti27 O88 2.148(6) . ?
Ti27 O98 1.725(9) . ?
Ti28 O43 2.026(6) . ?
Ti28 O44 1.921(6) . ?
Ti28 O71 1.977(7) . ?
Ti28 O88 1.889(8) . ?
Ti28 O91 2.115(9) . ?
Ti28 O101 1.798(10) . ?
Ti29 O60 2.050(6) . ?
Ti29 O68 1.906(6) . ?
Ti29 O70 1.990(7) . ?
Ti29 O88 1.892(8) . ?
Ti29 O93 2.116(10) . ?
Ti29 O97 1.784(8) . ?
O29 C3 1.294(11) . ?
O32 C74 1.321(14) . ?
O35 C2 1.288(12) . ?
O36 C4 1.253(11) . ?
O37 C3 1.229(10) . ?
O38 C95 1.404(13) . ?
O39 C4 1.282(12) . ?
O42 C70 1.495(13) . ?
O48 C5 1.289(13) . ?
O49 C19 1.419(11) . ?
O50 C9 1.208(12) . ?
O51 C60 1.299(13) . ?
O52 C9 1.327(13) . ?
O53 C31 1.433(12) . ?
O54 C14 1.292(12) . ?
O55 C5 1.264(12) . ?
O57 C2 1.250(12) . ?
O58 C32 1.403(13) . ?
O59 C12 1.280(13) . ?
O61 C10 1.230(12) . ?
O62 C6 1.284(11) . ?
O63 C14 1.261(11) . ?
O64 C77 1.438(17) . ?
O64 C85 1.31(2) . ?
O65 C18 1.270(13) . ?
O66 C34 1.395(13) . ?
O67 C67 1.353(14) . ?
O69 C15 1.249(12) . ?
O70 C1 1.245(12) . ?
O71 C17 1.303(14) . ?
O72 C13 1.300(13) . ?
O73 C33 1.439(12) . ?
O74 C1 1.275(12) . ?
O76 C93 1.47(3) . ?
O76 C102 1.60(3) . ?
O78 C21 1.233(12) . ?
O79 C21 1.277(13) . ?
O80 C89 1.61(2) . ?
O81 C18 1.249(13) . ?
O82 C8 1.244(14) . ?
O83 C10 1.282(13) . ?
O84 C29 1.286(11) . ?
O85 C11 1.286(15) . ?
O86 C8 1.304(14) . ?
O87 C36 1.420(12) . ?
O89 C7 1.223(13) . ?
O90 C7 1.291(13) . ?
O91 C6 1.266(13) . ?
O92 C29 1.238(12) . ?
O93 C15 1.293(15) . ?
O94 C12 1.236(13) . ?
O95 C11 1.242(15) . ?
O96 C17 1.272(15) . ?
O97 C52 1.472(15) . ?
O98 C66 1.38(2) . ?
O99 C13 1.217(13) . ?
O100 C60 1.395(15) . ?
O101 C79 1.462(15) . ?
O102 C63 1.63(2) . ?
C1 C28 1.518(14) . ?
C2 C24 1.486(15) . ?
C3 C16 1.535(12) . ?
C4 C25 1.498(13) . ?
C5 C26 1.518(15) . ?
C6 C27 1.474(15) . ?
C7 C20 1.529(15) . ?
C8 C56 1.50(2) . ?
C8 C94 1.65(3) . ?
C9 C42 1.514(15) . ?
C10 C55 1.496(17) . ?
C11 C45 1.549(15) . ?
C12 C22 1.498(15) . ?
C13 C48 1.468(16) . ?
C14 C23 1.463(14) . ?
C15 C44 1.500(18) . ?
C17 C30 1.554(17) . ?
C18 C40 1.492(18) . ?
C19 C35 1.470(15) . ?
C19 C38 1.535(15) . ?
C21 C37 1.530(15) . ?
C29 C54 1.558(17) . ?
C31 C46 1.458(16) . ?
C31 C50 1.515(18) . ?
C32 C51 1.468(18) . ?
C32 C53 1.443(18) . ?
C33 C49 1.55(2) . ?
C33 C58 1.456(18) . ?
C34 C39 1.462(16) . ?
C34 C41 1.611(15) . ?
C36 C43 1.514(17) . ?
C36 C47 1.510(17) . ?
C52 C57 1.459(18) . ?
C52 C59 1.497(19) . ?
C60 C61 1.442(19) . ?
C62 C63 1.544(9) . ?
C63 C64 1.558(10) . ?
C65 C66 1.520(9) . ?
C66 C78 1.519(9) . ?
C67 C68 1.60(3) . ?
C67 C69 1.36(2) . ?
C70 C71 1.546(9) . ?
C70 C72 1.526(9) . ?
C73 C74 1.505(9) . ?
C74 C75 1.515(9) . ?
C76 C77 1.497(14) . ?
C77 C88 1.552(14) . ?
C79 C80 1.531(9) . ?
C79 C100 1.543(9) . ?
C79 C103 1.552(10) . ?
C81 C93 1.538(10) . ?
C82 C102 1.532(10) . ?
C83 C85 1.536(18) . ?
C84 C85 1.495(17) . ?
C86 C89 1.549(16) . ?
C87 C93 1.527(10) . ?
C89 C90 1.574(13) . ?
C95 C96 1.567(17) . ?
C95 C97 1.481(18) . ?
C95 C98 1.503(19) . ?
C95 C99 1.530(17) . ?
C101 C102 1.537(10) . ?

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
O23 Cu1 O34 91.2(2) . . ?
O23 Cu1 O77 95.3(2) . . ?
O23 Cu1 O94 84.5(3) . . ?
O77 Cu1 O34 89.1(3) . . ?
O77 Cu1 O94 162.3(3) . . ?
O89 Cu1 O23 162.0(3) . . ?
O89 Cu1 O34 106.7(3) . . ?
O89 Cu1 O77 87.6(3) . . ?
O89 Cu1 O94 87.4(3) . . ?
O94 Cu1 O34 108.6(3) . . ?
O43 Cu2 O21 89.6(2) . . ?
O60 Cu2 O21 91.0(2) . . ?
O60 Cu2 O43 95.9(3) . . ?
O74 Cu2 O21 109.8(3) . . ?
O74 Cu2 O43 160.4(3) . . ?
O74 Cu2 O60 86.8(3) . . ?
O74 Cu2 O96 87.1(3) . . ?
O96 Cu2 O21 103.9(3) . . ?
O96 Cu2 O43 85.5(3) . . ?
O96 Cu2 O60 165.0(3) . . ?
O4 Cu3 Ti1 37.60(18) . . ?
O4 Cu3 O49 77.3(2) . . ?
O4 Cu3 O99 162.8(3) . . ?
O49 Cu3 Ti1 39.75(16) . . ?
O99 Cu3 Ti1 138.4(3) . . ?
O99 Cu3 O49 102.0(4) . . ?
O100 Cu3 Ti1 126.5(3) . . ?
O100 Cu3 O4 89.2(4) . . ?
O100 Cu3 O49 163.8(3) . . ?
O100 Cu3 O99 93.6(4) . . ?
Cu3 Ti1 Ti3 93.33(5) . . ?
Cu3 Ti1 Ti5 94.76(6) . . ?
Ti2 Ti1 Cu3 76.19(6) . . ?
Ti2 Ti1 Ti3 96.43(6) . . ?
Ti2 Ti1 Ti5 95.12(6) . . ?
Ti5 Ti1 Ti3 167.20(7) . . ?
O1 Ti1 Cu3 117.15(18) . . ?
O1 Ti1 Ti2 116.50(17) . . ?
O1 Ti1 Ti3 28.93(17) . . ?
O1 Ti1 Ti5 138.73(18) . . ?
O1 Ti1 O4 127.2(2) . . ?
O1 Ti1 O5 110.1(3) . . ?
O1 Ti1 O7 95.8(2) . . ?
O1 Ti1 O49 96.9(2) . . ?
O4 Ti1 Cu3 37.77(17) . . ?
O4 Ti1 Ti2 38.53(17) . . ?
O4 Ti1 Ti3 98.42(17) . . ?
O4 Ti1 Ti5 94.05(17) . . ?
O4 Ti1 O7 77.7(2) . . ?
O4 Ti1 O49 78.6(3) . . ?
O5 Ti1 Cu3 117.66(18) . . ?
O5 Ti1 Ti2 115.84(17) . . ?
O5 Ti1 Ti3 138.91(18) . . ?
O5 Ti1 Ti5 28.65(17) . . ?
O5 Ti1 O4 122.7(2) . . ?
O5 Ti1 O7 96.9(2) . . ?
O5 Ti1 O49 97.4(2) . . ?
O7 Ti1 Cu3 115.40(18) . . ?
O7 Ti1 Ti2 39.23(16) . . ?
O7 Ti1 Ti3 92.66(15) . . ?
O7 Ti1 Ti5 92.79(15) . . ?
O7 Ti1 O49 156.2(3) . . ?
O49 Ti1 Cu3 40.9(2) . . ?
O49 Ti1 Ti2 117.0(2) . . ?
O49 Ti1 Ti3 88.92(18) . . ?
O49 Ti1 Ti5 90.73(18) . . ?
Ti1 Ti2 Ti6 94.82(6) . . ?
Ti1 Ti2 Ti8 95.96(6) . . ?
Ti8 Ti2 Ti6 168.61(6) . . ?
O4 Ti2 Ti1 39.95(18) . . ?
O4 Ti2 Ti6 96.64(17) . . ?
O4 Ti2 Ti8 93.98(17) . . ?
O4 Ti2 O7 80.3(2) . . ?
O4 Ti2 O38 83.2(2) . . ?
O7 Ti2 Ti1 40.39(17) . . ?
O7 Ti2 Ti6 91.87(16) . . ?
O7 Ti2 Ti8 93.97(16) . . ?
O7 Ti2 O38 163.3(2) . . ?
O9 Ti2 Ti1 117.67(18) . . ?
O9 Ti2 Ti6 140.62(17) . . ?
O9 Ti2 Ti8 28.46(16) . . ?
O9 Ti2 O4 122.4(2) . . ?
O9 Ti2 O7 98.9(2) . . ?
O9 Ti2 O20 112.5(2) . . ?
O9 Ti2 O38 92.2(2) . . ?
O20 Ti2 Ti1 116.86(18) . . ?
O20 Ti2 Ti6 28.17(17) . . ?
O20 Ti2 Ti8 140.84(18) . . ?
O20 Ti2 O4 124.7(2) . . ?
O20 Ti2 O7 97.8(2) . . ?
O20 Ti2 O38 89.3(2) . . ?
O38 Ti2 Ti1 123.09(18) . . ?
O38 Ti2 Ti6 87.22(17) . . ?
O38 Ti2 Ti8 89.95(17) . . ?
Ti4 Ti3 Ti1 82.11(5) . . ?
Ti4 Ti3 Ti23 112.46(6) . . ?
Ti10 Ti3 Ti1 138.94(6) . . ?
Ti10 Ti3 Ti4 62.06(5) . . ?
Ti10 Ti3 Ti11 80.16(6) . . ?
Ti10 Ti3 Ti23 116.70(6) . . ?
Ti11 Ti3 Ti1 64.52(5) . . ?
Ti11 Ti3 Ti4 61.22(5) . . ?
Ti11 Ti3 Ti23 158.04(7) . . ?
Ti23 Ti3 Ti1 94.31(6) . . ?
O1 Ti3 Ti1 26.47(17) . . ?
O1 Ti3 Ti4 79.20(15) . . ?
O1 Ti3 Ti10 119.95(18) . . ?
O1 Ti3 Ti11 40.20(17) . . ?
O1 Ti3 Ti23 119.94(18) . . ?
O1 Ti3 O12 78.2(2) . . ?
O1 Ti3 O29 85.6(2) . . ?
O2 Ti3 Ti1 74.53(15) . . ?
O2 Ti3 Ti4 35.27(16) . . ?
O2 Ti3 Ti10 85.45(16) . . ?
O2 Ti3 Ti11 89.53(16) . . ?
O2 Ti3 Ti23 78.57(17) . . ?
O2 Ti3 O1 87.4(2) . . ?
O2 Ti3 O12 76.9(2) . . ?
O2 Ti3 O29 166.6(3) . . ?
O12 Ti3 Ti1 97.72(15) . . ?
O12 Ti3 Ti4 41.73(15) . . ?
O12 Ti3 Ti10 42.14(14) . . ?
O12 Ti3 Ti11 40.03(15) . . ?
O12 Ti3 Ti23 148.60(16) . . ?
O24 Ti3 Ti1 170.49(18) . . ?
O24 Ti3 Ti4 90.26(18) . . ?
O24 Ti3 Ti10 37.92(18) . . ?
O24 Ti3 Ti11 116.55(19) . . ?
O24 Ti3 Ti23 83.33(19) . . ?
O24 Ti3 O1 156.6(3) . . ?
O24 Ti3 O2 96.0(2) . . ?
O24 Ti3 O12 80.1(2) . . ?
O24 Ti3 O29 86.0(2) . . ?
O29 Ti3 Ti1 103.26(18) . . ?
O29 Ti3 Ti4 131.70(19) . . ?
O29 Ti3 Ti10 88.09(18) . . ?
O29 Ti3 Ti11 77.75(18) . . ?
O29 Ti3 Ti23 114.86(19) . . ?
O29 Ti3 O12 90.4(2) . . ?
O40 Ti3 Ti1 80.86(19) . . ?
O40 Ti3 Ti4 129.3(2) . . ?
O40 Ti3 Ti10 137.00(19) . . ?
O40 Ti3 Ti11 142.82(19) . . ?
O40 Ti3 Ti23 24.05(19) . . ?
O40 Ti3 O1 102.9(3) . . ?
O40 Ti3 O2 94.1(3) . . ?
O40 Ti3 O12 170.9(3) . . ?
O40 Ti3 O24 99.9(3) . . ?
O40 Ti3 O29 98.6(3) . . ?
Ti6 Ti4 Ti3 68.52(5) . . ?
Ti6 Ti4 Ti14 57.09(5) . . ?
Ti9 Ti4 Ti3 105.22(6) . . ?
Ti9 Ti4 Ti6 105.17(6) . . ?
Ti9 Ti4 Ti14 145.36(7) . . ?
Ti9 Ti4 Ti16 129.88(7) . . ?
Ti14 Ti4 Ti3 95.50(6) . . ?
Ti16 Ti4 Ti3 115.36(6) . . ?
Ti16 Ti4 Ti6 116.01(6) . . ?
Ti16 Ti4 Ti14 59.01(5) . . ?
O2 Ti4 Ti3 34.59(16) . . ?
O2 Ti4 Ti6 35.40(15) . . ?
O2 Ti4 Ti9 100.87(15) . . ?
O2 Ti4 Ti14 80.72(15) . . ?
O2 Ti4 Ti16 129.23(15) . . ?
O2 Ti4 O6 101.5(2) . . ?
O2 Ti4 O12 75.5(2) . . ?
O2 Ti4 O14 76.4(2) . . ?
O2 Ti4 O15 85.9(2) . . ?
O2 Ti4 O16 102.9(2) . . ?
O6 Ti4 Ti3 85.10(15) . . ?
O6 Ti4 Ti6 126.14(16) . . ?
O6 Ti4 Ti9 37.08(15) . . ?
O6 Ti4 Ti14 176.54(17) . . ?
O6 Ti4 Ti16 117.67(16) . . ?
O6 Ti4 O12 71.2(2) . . ?
O6 Ti4 O14 144.4(2) . . ?
O6 Ti4 O15 141.6(2) . . ?
O6 Ti4 O16 74.5(2) . . ?
O12 Ti4 Ti3 41.01(16) . . ?
O12 Ti4 Ti6 107.55(16) . . ?
O12 Ti4 Ti9 106.78(15) . . ?
O12 Ti4 Ti14 107.07(15) . . ?
O12 Ti4 Ti16 87.41(16) . . ?
O14 Ti4 Ti3 107.42(17) . . ?
O14 Ti4 Ti6 41.21(16) . . ?
O14 Ti4 Ti9 107.64(16) . . ?
O14 Ti4 Ti14 38.53(15) . . ?
O14 Ti4 Ti16 87.55(16) . . ?
O14 Ti4 O12 138.8(2) . . ?
O15 Ti4 Ti3 80.22(16) . . ?
O15 Ti4 Ti6 80.50(17) . . ?
O15 Ti4 Ti9 173.20(17) . . ?
O15 Ti4 Ti14 35.54(16) . . ?
O15 Ti4 Ti16 43.31(16) . . ?
O15 Ti4 O12 74.5(2) . . ?
O15 Ti4 O14 74.0(2) . . ?
O16 Ti4 Ti3 127.35(16) . . ?
O16 Ti4 Ti6 85.35(17) . . ?
O16 Ti4 Ti9 37.92(16) . . ?
O16 Ti4 Ti14 107.63(17) . . ?
O16 Ti4 Ti16 117.13(16) . . ?
O16 Ti4 O12 144.5(2) . . ?
O16 Ti4 O14 71.5(2) . . ?
O16 Ti4 O15 141.0(2) . . ?
O22 Ti4 Ti3 138.39(18) . . ?
O22 Ti4 Ti6 139.2(2) . . ?
O22 Ti4 Ti9 95.99(18) . . ?
O22 Ti4 Ti14 85.92(19) . . ?
O22 Ti4 Ti16 33.89(17) . . ?
O22 Ti4 O2 163.1(2) . . ?
O22 Ti4 O6 91.4(2) . . ?
O22 Ti4 O12 98.9(2) . . ?
O22 Ti4 O14 99.3(2) . . ?
O22 Ti4 O15 77.2(2) . . ?
O22 Ti4 O16 90.9(2) . . ?
Ti7 Ti5 Ti1 83.13(5) . . ?
Ti7 Ti5 Ti17 113.62(6) . . ?
Ti12 Ti5 Ti1 65.26(5) . . ?
Ti12 Ti5 Ti7 61.14(5) . . ?
Ti12 Ti5 Ti17 159.56(7) . . ?
Ti13 Ti5 Ti1 139.56(6) . . ?
Ti13 Ti5 Ti7 61.76(5) . . ?
Ti13 Ti5 Ti12 79.73(6) . . ?
Ti13 Ti5 Ti17 116.33(6) . . ?
Ti17 Ti5 Ti1 94.97(6) . . ?
O5 Ti5 Ti1 26.65(16) . . ?
O5 Ti5 Ti7 80.68(15) . . ?
O5 Ti5 Ti12 41.17(16) . . ?
O5 Ti5 Ti13 120.64(17) . . ?
O5 Ti5 Ti17 120.44(17) . . ?
O5 Ti5 O10 79.7(2) . . ?
O5 Ti5 O36 83.0(2) . . ?
O8 Ti5 Ti1 75.33(16) . . ?
O8 Ti5 Ti7 35.70(16) . . ?
O8 Ti5 Ti12 89.93(17) . . ?
O8 Ti5 Ti13 85.46(16) . . ?
O8 Ti5 Ti17 79.46(17) . . ?
O8 Ti5 O5 88.9(2) . . ?
O8 Ti5 O10 77.7(2) . . ?
O8 Ti5 O17 96.5(2) . . ?
O8 Ti5 O36 166.0(3) . . ?
O10 Ti5 Ti1 99.03(15) . . ?
O10 Ti5 Ti7 42.09(16) . . ?
O10 Ti5 Ti12 40.12(14) . . ?
O10 Ti5 Ti13 41.43(14) . . ?
O10 Ti5 Ti17 149.08(16) . . ?
O11 Ti5 Ti1 80.51(18) . . ?
O11 Ti5 Ti7 130.32(19) . . ?
O11 Ti5 Ti12 143.1(2) . . ?
O11 Ti5 Ti13 137.1(2) . . ?
O11 Ti5 Ti17 24.37(19) . . ?
O11 Ti5 O5 102.2(2) . . ?
O11 Ti5 O8 94.7(2) . . ?
O11 Ti5 O10 172.1(3) . . ?
O11 Ti5 O17 100.7(3) . . ?
O11 Ti5 O36 98.2(3) . . ?
O17 Ti5 Ti1 171.84(17) . . ?
O17 Ti5 Ti7 90.06(17) . . ?
O17 Ti5 Ti12 115.17(19) . . ?
O17 Ti5 Ti13 37.26(18) . . ?
O17 Ti5 Ti17 83.61(19) . . ?
O17 Ti5 O5 156.0(3) . . ?
O17 Ti5 O10 78.6(2) . . ?
O17 Ti5 O36 86.6(2) . . ?
O36 Ti5 Ti1 101.25(17) . . ?
O36 Ti5 Ti7 131.0(2) . . ?
O36 Ti5 Ti12 76.42(19) . . ?
O36 Ti5 Ti13 88.89(18) . . ?
O36 Ti5 Ti17 114.5(2) . . ?
O36 Ti5 O10 89.6(2) . . ?
Ti4 Ti6 Ti2 82.28(5) . . ?
Ti4 Ti6 Ti23 113.92(6) . . ?
Ti14 Ti6 Ti2 138.72(7) . . ?
Ti14 Ti6 Ti4 61.95(5) . . ?
Ti14 Ti6 Ti22 80.47(6) . . ?
Ti14 Ti6 Ti23 116.52(7) . . ?
Ti22 Ti6 Ti2 63.86(5) . . ?
Ti22 Ti6 Ti4 61.63(5) . . ?
Ti22 Ti6 Ti23 159.12(7) . . ?
Ti23 Ti6 Ti2 95.70(5) . . ?
O2 Ti6 Ti2 75.49(15) . . ?
O2 Ti6 Ti4 36.21(15) . . ?
O2 Ti6 Ti14 85.56(16) . . ?
O2 Ti6 Ti22 90.97(16) . . ?
O2 Ti6 Ti23 79.07(16) . . ?
O2 Ti6 O14 77.5(2) . . ?
O2 Ti6 O20 90.3(2) . . ?
O2 Ti6 O55 167.2(3) . . ?
O14 Ti6 Ti2 97.82(16) . . ?
O14 Ti6 Ti4 41.44(16) . . ?
O14 Ti6 Ti14 41.67(15) . . ?
O14 Ti6 Ti22 40.96(15) . . ?
O14 Ti6 Ti23 148.94(17) . . ?
O18 Ti6 Ti2 171.8(2) . . ?
O18 Ti6 Ti4 90.74(19) . . ?
O18 Ti6 Ti14 37.89(18) . . ?
O18 Ti6 Ti22 116.45(19) . . ?
O18 Ti6 Ti23 83.13(18) . . ?
O18 Ti6 O2 96.3(2) . . ?
O18 Ti6 O14 79.5(2) . . ?
O18 Ti6 O20 156.4(2) . . ?
O18 Ti6 O55 85.4(3) . . ?
O20 Ti6 Ti2 26.43(15) . . ?
O20 Ti6 Ti4 81.32(18) . . ?
O20 Ti6 Ti14 120.84(17) . . ?
O20 Ti6 Ti22 40.55(16) . . ?
O20 Ti6 Ti23 120.43(17) . . ?
O20 Ti6 O14 79.9(2) . . ?
O20 Ti6 O55 83.3(2) . . ?
O41 Ti6 Ti2 80.2(2) . . ?
O41 Ti6 Ti4 129.6(2) . . ?
O41 Ti6 Ti14 138.2(2) . . ?
O41 Ti6 Ti22 141.3(2) . . ?
O41 Ti6 Ti23 24.5(2) . . ?
O41 Ti6 O2 93.5(3) . . ?
O41 Ti6 O14 170.9(3) . . ?
O41 Ti6 O18 101.2(3) . . ?
O41 Ti6 O20 101.0(3) . . ?
O41 Ti6 O55 98.6(3) . . ?
O55 Ti6 Ti2 102.45(18) . . ?
O55 Ti6 Ti4 131.3(2) . . ?
O55 Ti6 Ti14 88.14(18) . . ?
O55 Ti6 Ti22 77.0(2) . . ?
O55 Ti6 Ti23 113.7(2) . . ?
O55 Ti6 O14 90.4(3) . . ?
Ti5 Ti7 Ti8 67.86(5) . . ?
Ti5 Ti7 Ti13 56.86(5) . . ?
Ti8 Ti7 Ti13 94.99(6) . . ?
Ti9 Ti7 Ti5 104.40(6) . . ?
Ti9 Ti7 Ti8 104.90(6) . . ?
Ti9 Ti7 Ti13 144.94(7) . . ?
Ti9 Ti7 Ti27 130.59(7) . . ?
Ti27 Ti7 Ti5 115.99(7) . . ?
Ti27 Ti7 Ti8 115.66(6) . . ?
Ti27 Ti7 Ti13 59.22(5) . . ?
O3 Ti7 Ti5 84.40(16) . . ?
O3 Ti7 Ti8 125.75(16) . . ?
O3 Ti7 Ti9 37.40(16) . . ?
O3 Ti7 Ti13 107.74(17) . . ?
O3 Ti7 Ti27 118.34(17) . . ?
O3 Ti7 O10 71.4(2) . . ?
O3 Ti7 O26 141.4(2) . . ?
O3 Ti7 O28 144.5(2) . . ?
O8 Ti7 Ti5 34.61(16) . . ?
O8 Ti7 Ti8 34.89(16) . . ?
O8 Ti7 Ti9 99.72(16) . . ?
O8 Ti7 Ti13 80.36(16) . . ?
O8 Ti7 Ti27 129.70(16) . . ?
O8 Ti7 O3 100.7(2) . . ?
O8 Ti7 O10 75.6(2) . . ?
O8 Ti7 O19 101.6(2) . . ?
O8 Ti7 O26 85.7(2) . . ?
O8 Ti7 O28 75.6(2) . . ?
O10 Ti7 Ti5 41.13(16) . . ?
O10 Ti7 Ti8 106.72(17) . . ?
O10 Ti7 Ti9 107.18(15) . . ?
O10 Ti7 Ti13 38.41(14) . . ?
O10 Ti7 Ti27 87.58(15) . . ?
O10 Ti7 O28 137.8(2) . . ?
O19 Ti7 Ti5 126.27(16) . . ?
O19 Ti7 Ti8 85.07(18) . . ?
O19 Ti7 Ti9 38.06(17) . . ?
O19 Ti7 Ti13 176.37(17) . . ?
O19 Ti7 Ti27 117.51(16) . . ?
O19 Ti7 O3 75.0(2) . . ?
O19 Ti7 O10 144.9(2) . . ?
O19 Ti7 O26 141.4(2) . . ?
O19 Ti7 O28 71.4(2) . . ?
O26 Ti7 Ti5 79.86(16) . . ?
O26 Ti7 Ti8 79.78(18) . . ?
O26 Ti7 Ti9 174.55(18) . . ?
O26 Ti7 Ti13 35.34(17) . . ?
O26 Ti7 Ti27 43.97(16) . . ?
O26 Ti7 O10 73.7(2) . . ?
O26 Ti7 O28 74.0(2) . . ?
O28 Ti7 Ti5 106.55(16) . . ?
O28 Ti7 Ti8 40.79(15) . . ?
O28 Ti7 Ti9 107.56(16) . . ?
O28 Ti7 Ti13 106.36(15) . . ?
O28 Ti7 Ti27 87.67(16) . . ?
O46 Ti7 Ti5 139.2(2) . . ?
O46 Ti7 Ti8 139.0(2) . . ?
O46 Ti7 Ti9 96.63(18) . . ?
O46 Ti7 Ti13 86.2(2) . . ?
O46 Ti7 Ti27 33.96(17) . . ?
O46 Ti7 O3 92.2(2) . . ?
O46 Ti7 O8 163.7(2) . . ?
O46 Ti7 O10 99.4(3) . . ?
O46 Ti7 O19 91.4(3) . . ?
O46 Ti7 O26 77.9(2) . . ?
O46 Ti7 O28 99.6(3) . . ?
Ti7 Ti8 Ti2 81.83(5) . . ?
Ti7 Ti8 Ti17 113.50(6) . . ?
Ti17 Ti8 Ti2 95.04(5) . . ?
Ti18 Ti8 Ti2 138.46(7) . . ?
Ti18 Ti8 Ti7 61.86(5) . . ?
Ti18 Ti8 Ti17 116.74(6) . . ?
Ti18 Ti8 Ti20 79.68(6) . . ?
Ti20 Ti8 Ti2 64.50(5) . . ?
Ti20 Ti8 Ti7 60.69(5) . . ?
Ti20 Ti8 Ti17 158.84(7) . . ?
O8 Ti8 Ti2 74.06(16) . . ?
O8 Ti8 Ti7 35.65(15) . . ?
O8 Ti8 Ti17 79.38(16) . . ?
O8 Ti8 Ti18 85.70(16) . . ?
O8 Ti8 Ti20 89.27(16) . . ?
O8 Ti8 O9 88.1(2) . . ?
O8 Ti8 O28 77.5(2) . . ?
O8 Ti8 O31 97.1(2) . . ?
O8 Ti8 O63 166.0(2) . . ?
O9 Ti8 Ti2 26.19(15) . . ?
O9 Ti8 Ti7 80.29(17) . . ?
O9 Ti8 Ti17 119.85(17) . . ?
O9 Ti8 Ti18 120.63(18) . . ?
O9 Ti8 Ti20 41.20(17) . . ?
O9 Ti8 O28 79.4(2) . . ?
O9 Ti8 O63 84.2(2) . . ?
O25 Ti8 Ti2 81.54(19) . . ?
O25 Ti8 Ti7 131.1(2) . . ?
O25 Ti8 Ti17 24.69(18) . . ?
O25 Ti8 Ti18 137.23(19) . . ?
O25 Ti8 Ti20 142.97(19) . . ?
O25 Ti8 O8 95.4(2) . . ?
O25 Ti8 O9 102.1(3) . . ?
O25 Ti8 O28 172.8(3) . . ?
O25 Ti8 O31 100.6(3) . . ?
O25 Ti8 O63 97.5(3) . . ?
O28 Ti8 Ti2 97.83(15) . . ?
O28 Ti8 Ti7 42.00(16) . . ?
O28 Ti8 Ti17 149.27(17) . . ?
O28 Ti8 Ti18 41.63(15) . . ?
O28 Ti8 Ti20 39.82(15) . . ?
O31 Ti8 Ti2 171.09(19) . . ?
O31 Ti8 Ti7 90.40(19) . . ?
O31 Ti8 Ti17 84.04(17) . . ?
O31 Ti8 Ti18 37.41(17) . . ?
O31 Ti8 Ti20 115.30(17) . . ?
O31 Ti8 O9 156.1(2) . . ?
O31 Ti8 O28 79.0(2) . . ?
O31 Ti8 O63 85.6(2) . . ?
O63 Ti8 Ti2 102.81(18) . . ?
O63 Ti8 Ti7 131.0(2) . . ?
O63 Ti8 Ti17 114.56(19) . . ?
O63 Ti8 Ti18 88.23(19) . . ?
O63 Ti8 Ti20 77.27(18) . . ?
O63 Ti8 O28 89.6(2) . . ?
Ti7 Ti9 Ti4 159.32(7) . . ?
O3 Ti9 Ti4 137.03(18) . . ?
O3 Ti9 Ti7 40.38(17) . . ?
O3 Ti9 O7 86.1(2) . . ?
O3 Ti9 O16 171.6(2) . . ?
O3 Ti9 O19 79.7(2) . . ?
O3 Ti9 O32 94.6(3) . . ?
O6 Ti9 Ti4 40.36(17) . . ?
O6 Ti9 Ti7 137.26(17) . . ?
O6 Ti9 O3 98.9(2) . . ?
O6 Ti9 O7 85.4(2) . . ?
O6 Ti9 O16 80.4(2) . . ?
O6 Ti9 O19 171.8(2) . . ?
O6 Ti9 O32 95.9(3) . . ?
O7 Ti9 Ti4 78.92(14) . . ?
O7 Ti9 Ti7 80.40(14) . . ?
O16 Ti9 Ti4 40.58(17) . . ?
O16 Ti9 Ti7 137.44(18) . . ?
O16 Ti9 O7 85.5(2) . . ?
O16 Ti9 O19 99.8(3) . . ?
O16 Ti9 O32 93.9(3) . . ?
O19 Ti9 Ti4 138.13(19) . . ?
O19 Ti9 Ti7 39.82(17) . . ?
O19 Ti9 O7 86.5(2) . . ?
O19 Ti9 O32 92.2(3) . . ?
O32 Ti9 Ti4 101.48(19) . . ?
O32 Ti9 Ti7 99.19(19) . . ?
O32 Ti9 O7 178.4(3) . . ?
Ti3 Ti10 Ti4 61.58(5) . . ?
Ti3 Ti10 Ti16 120.86(6) . . ?
Ti16 Ti10 Ti4 59.37(5) . . ?
Ti24 Ti10 Ti3 179.15(8) . . ?
Ti24 Ti10 Ti4 118.16(7) . . ?
Ti24 Ti10 Ti16 58.84(5) . . ?
O12 Ti10 Ti3 44.23(17) . . ?
O12 Ti10 Ti4 41.07(16) . . ?
O12 Ti10 Ti16 89.60(17) . . ?
O12 Ti10 Ti24 136.20(18) . . ?
O12 Ti10 O30 95.9(2) . . ?
O15 Ti10 Ti3 85.92(16) . . ?
O15 Ti10 Ti4 37.66(15) . . ?
O15 Ti10 Ti16 43.23(17) . . ?
O15 Ti10 Ti24 93.46(16) . . ?
O15 Ti10 O12 78.7(2) . . ?
O15 Ti10 O30 80.2(2) . . ?
O15 Ti10 O35 161.7(3) . . ?
O23 Ti10 Ti3 137.2(2) . . ?
O23 Ti10 Ti4 131.5(2) . . ?
O23 Ti10 Ti16 84.19(19) . . ?
O23 Ti10 Ti24 42.3(2) . . ?
O23 Ti10 O12 172.5(3) . . ?
O23 Ti10 O15 93.9(2) . . ?
O23 Ti10 O24 99.4(3) . . ?
O23 Ti10 O30 81.7(3) . . ?
O23 Ti10 O35 95.1(3) . . ?
O24 Ti10 Ti3 38.27(16) . . ?
O24 Ti10 Ti4 90.09(17) . . ?
O24 Ti10 Ti16 138.09(19) . . ?
O24 Ti10 Ti24 141.31(17) . . ?
O24 Ti10 O12 82.5(2) . . ?
O24 Ti10 O15 94.9(2) . . ?
O24 Ti10 O30 175.1(2) . . ?
O24 Ti10 O35 99.1(3) . . ?
O30 Ti10 Ti3 139.81(16) . . ?
O30 Ti10 Ti4 85.68(16) . . ?
O30 Ti10 Ti16 37.13(17) . . ?
O30 Ti10 Ti24 40.52(16) . . ?
O35 Ti10 Ti3 98.00(19) . . ?
O35 Ti10 Ti4 130.30(19) . . ?
O35 Ti10 Ti16 122.3(2) . . ?
O35 Ti10 Ti24 82.78(19) . . ?
O35 Ti10 O12 91.6(2) . . ?
O35 Ti10 O30 85.5(3) . . ?
Ti3 Ti11 Ti4 60.42(5) . . ?
O1 Ti11 Ti3 38.21(14) . . ?
O1 Ti11 Ti4 77.49(15) . . ?
O6 Ti11 Ti3 89.02(17) . . ?
O6 Ti11 Ti4 35.60(16) . . ?
O6 Ti11 O1 87.0(2) . . ?
O6 Ti11 O12 76.2(2) . . ?
O6 Ti11 O37 164.4(2) . . ?
O12 Ti11 Ti3 42.00(17) . . ?
O12 Ti11 Ti4 40.82(16) . . ?
O12 Ti11 O1 78.2(2) . . ?
O13 Ti11 Ti3 126.90(19) . . ?
O13 Ti11 Ti4 127.89(18) . . ?
O13 Ti11 O1 89.0(2) . . ?
O13 Ti11 O6 94.5(2) . . ?
O13 Ti11 O12 164.4(2) . . ?
O13 Ti11 O37 98.4(2) . . ?
O13 Ti11 O42 97.8(3) . . ?
O37 Ti11 Ti3 76.19(18) . . ?
O37 Ti11 Ti4 129.23(17) . . ?
O37 Ti11 O1 84.5(2) . . ?
O37 Ti11 O12 89.3(2) . . ?
O42 Ti11 Ti3 134.3(2) . . ?
O42 Ti11 Ti4 101.88(19) . . ?
O42 Ti11 O1 171.6(2) . . ?
O42 Ti11 O6 97.4(2) . . ?
O42 Ti11 O12 95.8(3) . . ?
O42 Ti11 O37 89.6(3) . . ?
Ti5 Ti12 Ti7 60.21(5) . . ?
O3 Ti12 Ti5 87.91(17) . . ?
O3 Ti12 Ti7 35.37(16) . . ?
O3 Ti12 O5 86.7(2) . . ?
O3 Ti12 O10 76.4(2) . . ?
O3 Ti12 O39 164.5(3) . . ?
O5 Ti12 Ti5 37.53(14) . . ?
O5 Ti12 Ti7 77.92(14) . . ?
O10 Ti12 Ti5 41.80(16) . . ?
O10 Ti12 Ti7 41.18(16) . . ?
O10 Ti12 O5 77.8(2) . . ?
O13 Ti12 Ti5 125.37(19) . . ?
O13 Ti12 Ti7 127.37(18) . . ?
O13 Ti12 O3 94.2(2) . . ?
O13 Ti12 O5 88.0(2) . . ?
O13 Ti12 O10 163.3(2) . . ?
O13 Ti12 O39 97.5(2) . . ?
O39 Ti12 Ti5 77.1(2) . . ?
O39 Ti12 Ti7 130.05(19) . . ?
O39 Ti12 O5 83.6(2) . . ?
O39 Ti12 O10 89.8(2) . . ?
O67 Ti12 Ti5 135.4(2) . . ?
O67 Ti12 Ti7 102.2(2) . . ?
O67 Ti12 O3 98.2(3) . . ?
O67 Ti12 O5 171.7(3) . . ?
O67 Ti12 O10 96.8(3) . . ?
O67 Ti12 O13 98.3(3) . . ?
O67 Ti12 O39 90.1(3) . . ?
Ti5 Ti13 Ti7 61.38(5) . . ?
Ti5 Ti13 Ti27 120.51(7) . . ?
Ti27 Ti13 Ti7 59.22(5) . . ?
Ti28 Ti13 Ti5 178.89(9) . . ?
Ti28 Ti13 Ti7 118.19(8) . . ?
Ti28 Ti13 Ti27 59.02(6) . . ?
O10 Ti13 Ti5 43.79(17) . . ?
O10 Ti13 Ti7 41.46(16) . . ?
O10 Ti13 Ti27 89.93(17) . . ?
O10 Ti13 Ti28 136.68(18) . . ?
O10 Ti13 O44 96.4(2) . . ?
O17 Ti13 Ti5 37.79(16) . . ?
O17 Ti13 Ti7 90.15(17) . . ?
O17 Ti13 Ti27 138.70(19) . . ?
O17 Ti13 Ti28 141.78(18) . . ?
O17 Ti13 O10 81.5(2) . . ?
O17 Ti13 O26 95.2(2) . . ?
O17 Ti13 O44 175.8(3) . . ?
O17 Ti13 O62 97.7(3) . . ?
O26 Ti13 Ti5 85.65(17) . . ?
O26 Ti13 Ti7 38.03(16) . . ?
O26 Ti13 Ti27 43.53(18) . . ?
O26 Ti13 Ti28 93.46(17) . . ?
O26 Ti13 O10 79.4(2) . . ?
O26 Ti13 O44 80.8(3) . . ?
O26 Ti13 O62 162.0(3) . . ?
O43 Ti13 Ti5 136.8(2) . . ?
O43 Ti13 Ti7 131.9(2) . . ?
O43 Ti13 Ti27 84.9(2) . . ?
O43 Ti13 Ti28 42.6(2) . . ?
O43 Ti13 O10 173.4(3) . . ?
O43 Ti13 O17 99.6(3) . . ?
O43 Ti13 O26 94.0(3) . . ?
O43 Ti13 O44 82.0(3) . . ?
O43 Ti13 O62 96.2(3) . . ?
O44 Ti13 Ti5 139.88(17) . . ?
O44 Ti13 Ti7 85.89(19) . . ?
O44 Ti13 Ti27 37.3(2) . . ?
O44 Ti13 Ti28 40.45(16) . . ?
O62 Ti13 Ti5 96.89(19) . . ?
O62 Ti13 Ti7 129.16(19) . . ?
O62 Ti13 Ti27 122.8(2) . . ?
O62 Ti13 Ti28 84.15(19) . . ?
O62 Ti13 O10 90.1(2) . . ?
O62 Ti13 O44 86.0(3) . . ?
Ti6 Ti14 Ti4 60.96(5) . . ?
Ti6 Ti14 Ti16 120.63(7) . . ?
Ti16 Ti14 Ti4 59.78(5) . . ?
Ti26 Ti14 Ti4 118.76(8) . . ?
Ti26 Ti14 Ti6 179.02(8) . . ?
Ti26 Ti14 Ti16 59.04(6) . . ?
O14 Ti14 Ti4 40.45(17) . . ?
O14 Ti14 Ti6 43.58(17) . . ?
O14 Ti14 Ti16 89.72(18) . . ?
O14 Ti14 Ti26 136.91(18) . . ?
O14 Ti14 O33 96.1(2) . . ?
O15 Ti14 Ti4 37.93(16) . . ?
O15 Ti14 Ti6 85.54(17) . . ?
O15 Ti14 Ti16 43.45(17) . . ?
O15 Ti14 Ti26 93.75(17) . . ?
O15 Ti14 O14 78.3(2) . . ?
O15 Ti14 O33 80.3(2) . . ?
O15 Ti14 O84 161.7(3) . . ?
O18 Ti14 Ti4 89.92(17) . . ?
O18 Ti14 Ti6 37.98(17) . . ?
O18 Ti14 Ti16 138.77(19) . . ?
O18 Ti14 Ti26 141.55(18) . . ?
O18 Ti14 O14 81.5(2) . . ?
O18 Ti14 O15 95.4(2) . . ?
O18 Ti14 O33 175.4(3) . . ?
O18 Ti14 O84 97.3(3) . . ?
O33 Ti14 Ti4 85.78(18) . . ?
O33 Ti14 Ti6 139.42(18) . . ?
O33 Ti14 Ti16 36.99(18) . . ?
O33 Ti14 Ti26 40.96(17) . . ?
O77 Ti14 Ti4 132.0(2) . . ?
O77 Ti14 Ti6 136.6(2) . . ?
O77 Ti14 Ti16 84.8(2) . . ?
O77 Ti14 Ti26 42.8(2) . . ?
O77 Ti14 O14 172.5(3) . . ?
O77 Ti14 O15 94.1(3) . . ?
O77 Ti14 O18 99.2(3) . . ?
O77 Ti14 O33 82.6(3) . . ?
O77 Ti14 O84 96.8(3) . . ?
O84 Ti14 Ti4 128.84(19) . . ?
O84 Ti14 Ti6 96.41(19) . . ?
O84 Ti14 Ti16 123.2(2) . . ?
O84 Ti14 Ti26 84.48(19) . . ?
O84 Ti14 O14 90.6(2) . . ?
O84 Ti14 O33 86.6(3) . . ?
O17 Ti15 Ti19 96.46(17) . . ?
O17 Ti15 O27 86.2(2) . . ?
O17 Ti15 O50 92.9(2) . . ?
O17 Ti15 O79 170.4(3) . . ?
O21 Ti15 Ti19 36.3(2) . . ?
O21 Ti15 O17 95.7(2) . . ?
O21 Ti15 O27 79.3(3) . . ?
O21 Ti15 O50 161.2(3) . . ?
O21 Ti15 O79 87.4(3) . . ?
O27 Ti15 Ti19 43.45(17) . . ?
O27 Ti15 O50 84.7(3) . . ?
O27 Ti15 O79 85.4(3) . . ?
O50 Ti15 Ti19 126.0(2) . . ?
O50 Ti15 O79 81.7(3) . . ?
O53 Ti15 Ti19 138.7(2) . . ?
O53 Ti15 O17 96.9(3) . . ?
O53 Ti15 O21 103.5(3) . . ?
O53 Ti15 O27 175.6(3) . . ?
O53 Ti15 O50 92.0(3) . . ?
O53 Ti15 O79 91.2(3) . . ?
O79 Ti15 Ti19 80.6(2) . . ?
Ti10 Ti16 Ti4 61.53(5) . . ?
Ti14 Ti16 Ti4 61.22(5) . . ?
Ti14 Ti16 Ti10 71.96(6) . . ?
Ti24 Ti16 Ti4 118.83(7) . . ?
Ti24 Ti16 Ti10 57.35(5) . . ?
Ti24 Ti16 Ti14 100.79(7) . . ?
Ti26 Ti16 Ti4 118.33(8) . . ?
Ti26 Ti16 Ti10 100.35(7) . . ?
Ti26 Ti16 Ti14 57.16(6) . . ?
Ti26 Ti16 Ti24 76.12(6) . . ?
O15 Ti16 Ti4 40.26(14) . . ?
O15 Ti16 Ti10 38.39(15) . . ?
O15 Ti16 Ti14 37.78(15) . . ?
O15 Ti16 Ti24 88.12(15) . . ?
O15 Ti16 Ti26 87.39(16) . . ?
O22 Ti16 Ti4 33.47(17) . . ?
O22 Ti16 Ti10 87.80(18) . . ?
O22 Ti16 Ti14 87.62(19) . . ?
O22 Ti16 Ti24 138.16(19) . . ?
O22 Ti16 Ti26 138.0(2) . . ?
O22 Ti16 O15 73.7(2) . . ?
O22 Ti16 O30 99.5(2) . . ?
O22 Ti16 O33 99.2(3) . . ?
O22 Ti16 O56 168.8(3) . . ?
O30 Ti16 Ti4 89.32(17) . . ?
O30 Ti16 Ti10 39.47(17) . . ?
O30 Ti16 Ti14 109.98(18) . . ?
O30 Ti16 Ti24 39.04(17) . . ?
O30 Ti16 Ti26 112.96(18) . . ?
O30 Ti16 O15 77.7(2) . . ?
O30 Ti16 O56 78.1(2) . . ?
O33 Ti16 Ti4 88.77(18) . . ?
O33 Ti16 Ti10 109.8(2) . . ?
O33 Ti16 Ti14 39.32(19) . . ?
O33 Ti16 Ti24 113.27(19) . . ?
O33 Ti16 Ti26 39.22(17) . . ?
O33 Ti16 O15 77.0(2) . . ?
O33 Ti16 O30 142.7(3) . . ?
O33 Ti16 O56 77.4(3) . . ?
O56 Ti16 Ti4 135.36(18) . . ?
O56 Ti16 Ti10 83.50(17) . . ?
O56 Ti16 Ti14 83.03(19) . . ?
O56 Ti16 Ti24 39.26(17) . . ?
O56 Ti16 Ti26 38.26(18) . . ?
O56 Ti16 O15 95.1(2) . . ?
O76 Ti16 Ti4 129.2(2) . . ?
O76 Ti16 Ti10 143.8(2) . . ?
O76 Ti16 Ti14 144.1(2) . . ?
O76 Ti16 Ti24 100.3(2) . . ?
O76 Ti16 Ti26 100.8(2) . . ?
O76 Ti16 O15 169.4(3) . . ?
O76 Ti16 O22 95.7(3) . . ?
O76 Ti16 O30 104.7(3) . . ?
O76 Ti16 O33 105.2(3) . . ?
O76 Ti16 O56 95.5(3) . . ?
Ti8 Ti17 Ti5 64.79(5) . . ?
O11 Ti17 Ti5 22.60(16) . . ?
O11 Ti17 Ti8 81.39(16) . . ?
O11 Ti17 O25 93.2(2) . . ?
O11 Ti17 O51 93.3(3) . . ?
O11 Ti17 O52 87.8(3) . . ?
O11 Ti17 O83 175.3(3) . . ?
O25 Ti17 Ti5 82.13(18) . . ?
O25 Ti17 Ti8 22.92(17) . . ?
O25 Ti17 O51 89.6(3) . . ?
O25 Ti17 O52 173.4(3) . . ?
O25 Ti17 O83 89.2(3) . . ?
O27 Ti17 Ti5 77.30(19) . . ?
O27 Ti17 Ti8 77.13(19) . . ?
O27 Ti17 O11 95.7(3) . . ?
O27 Ti17 O25 95.3(3) . . ?
O27 Ti17 O51 169.5(3) . . ?
O27 Ti17 O52 91.1(3) . . ?
O27 Ti17 O83 88.1(3) . . ?
O51 Ti17 Ti5 112.7(2) . . ?
O51 Ti17 Ti8 109.72(18) . . ?
O52 Ti17 Ti5 101.0(2) . . ?
O52 Ti17 Ti8 163.0(2) . . ?
O52 Ti17 O51 83.8(3) . . ?
O52 Ti17 O83 89.4(3) . . ?
O83 Ti17 Ti5 162.1(2) . . ?
O83 Ti17 Ti8 102.2(2) . . ?
O83 Ti17 O51 82.7(3) . . ?
Ti8 Ti18 Ti7 61.59(5) . . ?
Ti8 Ti18 Ti27 120.62(7) . . ?
Ti27 Ti18 Ti7 59.14(5) . . ?
Ti29 Ti18 Ti7 117.92(8) . . ?
Ti29 Ti18 Ti8 179.39(10) . . ?
Ti29 Ti18 Ti27 58.86(6) . . ?
O26 Ti18 Ti7 38.05(17) . . ?
O26 Ti18 Ti8 85.72(17) . . ?
O26 Ti18 Ti27 43.57(17) . . ?
O26 Ti18 Ti29 93.67(18) . . ?
O26 Ti18 O28 79.4(2) . . ?
O26 Ti18 O68 80.4(3) . . ?
O26 Ti18 O69 162.1(3) . . ?
O28 Ti18 Ti7 41.47(17) . . ?
O28 Ti18 Ti8 43.77(16) . . ?
O28 Ti18 Ti27 90.01(18) . . ?
O28 Ti18 Ti29 136.16(18) . . ?
O28 Ti18 O68 96.5(2) . . ?
O31 Ti18 Ti7 91.18(17) . . ?
O31 Ti18 Ti8 38.71(17) . . ?
O31 Ti18 Ti27 139.11(19) . . ?
O31 Ti18 Ti29 141.38(18) . . ?
O31 Ti18 O26 95.6(2) . . ?
O31 Ti18 O28 82.4(2) . . ?
O31 Ti18 O68 176.0(3) . . ?
O31 Ti18 O69 97.8(3) . . ?
O60 Ti18 Ti7 132.2(2) . . ?
O60 Ti18 Ti8 136.7(2) . . ?
O60 Ti18 Ti27 85.1(2) . . ?
O60 Ti18 Ti29 43.2(2) . . ?
O60 Ti18 O26 94.3(3) . . ?
O60 Ti18 O28 173.7(3) . . ?
O60 Ti18 O31 98.6(3) . . ?
O60 Ti18 O68 82.0(3) . . ?
O60 Ti18 O69 95.4(3) . . ?
O68 Ti18 Ti7 85.47(17) . . ?
O68 Ti18 Ti8 139.90(18) . . ?
O68 Ti18 Ti27 36.9(2) . . ?
O68 Ti18 Ti29 39.95(17) . . ?
O69 Ti18 Ti7 129.54(19) . . ?
O69 Ti18 Ti8 97.4(2) . . ?
O69 Ti18 Ti27 122.5(2) . . ?
O69 Ti18 Ti29 83.2(2) . . ?
O69 Ti18 O28 90.6(2) . . ?
O69 Ti18 O68 86.1(3) . . ?
O21 Ti19 Ti15 36.59(18) . . ?
O21 Ti19 O27 79.5(3) . . ?
O21 Ti19 O31 96.3(3) . . ?
O21 Ti19 O61 160.3(3) . . ?
O21 Ti19 O78 86.6(3) . . ?
O27 Ti19 Ti15 43.40(17) . . ?
O27 Ti19 O61 84.8(3) . . ?
O27 Ti19 O78 84.7(3) . . ?
O31 Ti19 Ti15 97.08(18) . . ?
O31 Ti19 O27 86.5(2) . . ?
O31 Ti19 O61 94.5(3) . . ?
O31 Ti19 O78 170.0(3) . . ?
O58 Ti19 Ti15 139.0(2) . . ?
O58 Ti19 O21 103.5(3) . . ?
O58 Ti19 O27 175.3(3) . . ?
O58 Ti19 O31 96.7(3) . . ?
O58 Ti19 O61 91.5(3) . . ?
O58 Ti19 O78 91.8(3) . . ?
O61 Ti19 Ti15 125.5(2) . . ?
O61 Ti19 O78 80.1(3) . . ?
O78 Ti19 Ti15 79.6(2) . . ?
Ti8 Ti20 Ti7 60.34(5) . . ?
O9 Ti20 Ti7 78.01(15) . . ?
O9 Ti20 Ti8 37.60(14) . . ?
O19 Ti20 Ti7 34.79(17) . . ?
O19 Ti20 Ti8 88.13(17) . . ?
O19 Ti20 O9 87.5(2) . . ?
O19 Ti20 O28 76.1(2) . . ?
O19 Ti20 O54 164.0(3) . . ?
O28 Ti20 Ti7 41.51(16) . . ?
O28 Ti20 Ti8 41.28(16) . . ?
O28 Ti20 O9 77.3(2) . . ?
O28 Ti20 O54 89.0(3) . . ?
O47 Ti20 Ti7 126.3(2) . . ?
O47 Ti20 Ti8 124.8(2) . . ?
O47 Ti20 O9 87.4(2) . . ?
O47 Ti20 O19 94.0(3) . . ?
O47 Ti20 O28 162.0(2) . . ?
O47 Ti20 O54 98.6(3) . . ?
O54 Ti20 Ti7 129.7(2) . . ?
O54 Ti20 Ti8 76.55(18) . . ?
O54 Ti20 O9 83.3(2) . . ?
O102 Ti20 Ti7 101.4(2) . . ?
O102 Ti20 Ti8 134.6(2) . . ?
O102 Ti20 O9 171.1(3) . . ?
O102 Ti20 O19 97.0(3) . . ?
O102 Ti20 O28 96.3(3) . . ?
O102 Ti20 O47 99.9(3) . . ?
O102 Ti20 O54 90.6(3) . . ?
O24 Ti21 Ti25 96.29(18) . . ?
O24 Ti21 O45 86.3(2) . . ?
O24 Ti21 O85 169.6(3) . . ?
O24 Ti21 O86 95.0(3) . . ?
O34 Ti21 Ti25 37.5(2) . . ?
O34 Ti21 O24 95.6(3) . . ?
O34 Ti21 O45 80.3(3) . . ?
O34 Ti21 O85 87.1(3) . . ?
O34 Ti21 O86 161.5(3) . . ?
O45 Ti21 Ti25 43.29(17) . . ?
O45 Ti21 O85 84.3(3) . . ?
O45 Ti21 O86 85.3(3) . . ?
O66 Ti21 Ti25 139.7(2) . . ?
O66 Ti21 O24 96.2(3) . . ?
O66 Ti21 O34 103.1(3) . . ?
O66 Ti21 O45 175.5(3) . . ?
O66 Ti21 O85 93.0(3) . . ?
O66 Ti21 O86 90.8(3) . . ?
O85 Ti21 Ti25 79.7(3) . . ?
O86 Ti21 Ti25 126.0(3) . . ?
O86 Ti21 O85 79.9(3) . . ?
Ti6 Ti22 Ti4 59.52(5) . . ?
O14 Ti22 Ti4 39.92(17) . . ?
O14 Ti22 Ti6 41.55(17) . . ?
O14 Ti22 O20 77.4(2) . . ?
O16 Ti22 Ti4 35.36(17) . . ?
O16 Ti22 Ti6 88.27(17) . . ?
O16 Ti22 O14 75.0(2) . . ?
O16 Ti22 O20 88.5(2) . . ?
O16 Ti22 O48 164.4(3) . . ?
O20 Ti22 Ti4 77.84(16) . . ?
O20 Ti22 Ti6 37.40(15) . . ?
O47 Ti22 Ti4 126.7(2) . . ?
O47 Ti22 Ti6 127.0(2) . . ?
O47 Ti22 O14 162.8(2) . . ?
O47 Ti22 O16 93.8(3) . . ?
O47 Ti22 O20 89.6(2) . . ?
O47 Ti22 O48 99.8(3) . . ?
O47 Ti22 O64 98.3(3) . . ?
O48 Ti22 Ti4 129.2(2) . . ?
O48 Ti22 Ti6 77.4(2) . . ?
O48 Ti22 O14 90.1(3) . . ?
O48 Ti22 O20 83.8(3) . . ?
O64 Ti22 Ti4 102.6(2) . . ?
O64 Ti22 Ti6 133.9(2) . . ?
O64 Ti22 O14 96.1(3) . . ?
O64 Ti22 O16 97.9(3) . . ?
O64 Ti22 O20 169.4(3) . . ?
O64 Ti22 O48 87.9(3) . . ?
Ti6 Ti23 Ti3 64.90(5) . . ?
O40 Ti23 Ti3 22.45(17) . . ?
O40 Ti23 Ti6 81.68(18) . . ?
O40 Ti23 O65 174.3(3) . . ?
O40 Ti23 O72 90.0(3) . . ?
O40 Ti23 O82 91.5(3) . . ?
O41 Ti23 Ti3 81.14(19) . . ?
O41 Ti23 Ti6 23.23(18) . . ?
O41 Ti23 O40 92.1(3) . . ?
O41 Ti23 O65 86.8(3) . . ?
O41 Ti23 O72 94.6(3) . . ?
O41 Ti23 O82 174.4(3) . . ?
O45 Ti23 Ti3 77.4(2) . . ?
O45 Ti23 Ti6 77.80(19) . . ?
O45 Ti23 O40 95.3(3) . . ?
O45 Ti23 O41 97.4(3) . . ?
O45 Ti23 O65 90.3(3) . . ?
O45 Ti23 O72 166.7(3) . . ?
O45 Ti23 O82 86.6(3) . . ?
O65 Ti23 Ti3 161.5(2) . . ?
O65 Ti23 Ti6 99.2(2) . . ?
O65 Ti23 O82 89.2(3) . . ?
O72 Ti23 Ti3 110.3(2) . . ?
O72 Ti23 Ti6 115.2(2) . . ?
O72 Ti23 O65 84.6(3) . . ?
O72 Ti23 O82 81.0(3) . . ?
O82 Ti23 Ti3 103.7(2) . . ?
O82 Ti23 Ti6 162.2(2) . . ?
Ti10 Ti24 Ti16 63.80(5) . . ?
O23 Ti24 Ti10 37.05(17) . . ?
O23 Ti24 Ti16 84.95(16) . . ?
O23 Ti24 O57 84.9(3) . . ?
O30 Ti24 Ti10 43.87(18) . . ?
O30 Ti24 Ti16 39.64(18) . . ?
O30 Ti24 O23 79.8(2) . . ?
O30 Ti24 O57 86.2(3) . . ?
O30 Ti24 O59 163.6(3) . . ?
O56 Ti24 Ti10 92.36(18) . . ?
O56 Ti24 Ti16 44.22(17) . . ?
O56 Ti24 O23 88.5(3) . . ?
O56 Ti24 O30 83.7(3) . . ?
O56 Ti24 O57 168.8(3) . . ?
O56 Ti24 O59 102.3(3) . . ?
O57 Ti24 Ti10 76.90(19) . . ?
O57 Ti24 Ti16 125.84(18) . . ?
O59 Ti24 Ti10 120.0(2) . . ?
O59 Ti24 Ti16 145.2(2) . . ?
O59 Ti24 O23 85.0(3) . . ?
O59 Ti24 O57 86.2(3) . . ?
O80 Ti24 Ti10 142.4(3) . . ?
O80 Ti24 Ti16 99.1(2) . . ?
O80 Ti24 O23 174.6(3) . . ?
O80 Ti24 O30 101.0(3) . . ?
O80 Ti24 O56 96.9(3) . . ?
O80 Ti24 O57 89.8(3) . . ?
O80 Ti24 O59 93.5(3) . . ?
O18 Ti25 Ti21 96.64(19) . . ?
O18 Ti25 O45 86.5(2) . . ?
O18 Ti25 O81 91.8(3) . . ?
O18 Ti25 O95 170.0(3) . . ?
O34 Ti25 Ti21 36.44(19) . . ?
O34 Ti25 O18 96.0(3) . . ?
O34 Ti25 O45 79.4(3) . . ?
O34 Ti25 O81 162.7(3) . . ?
O34 Ti25 O95 87.1(3) . . ?
O45 Ti25 Ti21 43.43(19) . . ?
O45 Ti25 O81 85.8(3) . . ?
O45 Ti25 O95 84.8(3) . . ?
O81 Ti25 Ti21 127.3(2) . . ?
O87 Ti25 Ti21 138.0(3) . . ?
O87 Ti25 O18 96.8(3) . . ?
O87 Ti25 O34 102.6(3) . . ?
O87 Ti25 O45 175.9(3) . . ?
O87 Ti25 O81 91.7(3) . . ?
O87 Ti25 O95 91.8(3) . . ?
O95 Ti25 Ti21 80.2(3) . . ?
O95 Ti25 O81 82.7(3) . . ?
Ti14 Ti26 Ti16 63.80(6) . . ?
O33 Ti26 Ti14 43.92(19) . . ?
O33 Ti26 Ti16 39.4(2) . . ?
O33 Ti26 O77 80.2(3) . . ?
O33 Ti26 O90 162.8(3) . . ?
O33 Ti26 O92 85.6(3) . . ?
O56 Ti26 Ti14 92.88(18) . . ?
O56 Ti26 Ti16 44.27(17) . . ?
O56 Ti26 O33 83.6(3) . . ?
O56 Ti26 O77 89.2(3) . . ?
O56 Ti26 O90 100.2(3) . . ?
O56 Ti26 O92 167.7(3) . . ?
O73 Ti26 Ti14 142.1(3) . . ?
O73 Ti26 Ti16 102.5(3) . . ?
O73 Ti26 O33 102.2(3) . . ?
O73 Ti26 O56 100.2(3) . . ?
O73 Ti26 O77 170.5(3) . . ?
O73 Ti26 O90 93.7(3) . . ?
O73 Ti26 O92 87.8(3) . . ?
O77 Ti26 Ti14 37.41(17) . . ?
O77 Ti26 Ti16 85.26(18) . . ?
O77 Ti26 O92 83.2(3) . . ?
O90 Ti26 Ti14 118.9(2) . . ?
O90 Ti26 Ti16 142.8(2) . . ?
O90 Ti26 O77 83.1(3) . . ?
O90 Ti26 O92 88.5(3) . . ?
O92 Ti26 Ti14 75.20(19) . . ?
O92 Ti26 Ti16 125.0(2) . . ?
Ti7 Ti27 Ti18 61.66(5) . . ?
Ti13 Ti27 Ti7 61.56(5) . . ?
Ti13 Ti27 Ti18 71.63(6) . . ?
Ti28 Ti27 Ti7 118.62(8) . . ?
Ti28 Ti27 Ti13 57.11(6) . . ?
Ti28 Ti27 Ti18 99.82(7) . . ?
Ti29 Ti27 Ti7 118.85(8) . . ?
Ti29 Ti27 Ti13 100.65(7) . . ?
Ti29 Ti27 Ti18 57.27(6) . . ?
Ti29 Ti27 Ti28 75.87(7) . . ?
O26 Ti27 Ti7 40.96(15) . . ?
O26 Ti27 Ti13 37.62(17) . . ?
O26 Ti27 Ti18 38.07(16) . . ?
O26 Ti27 Ti28 86.92(16) . . ?
O26 Ti27 Ti29 87.72(16) . . ?
O44 Ti27 Ti7 89.18(18) . . ?
O44 Ti27 Ti13 38.96(19) . . ?
O44 Ti27 Ti18 109.0(2) . . ?
O44 Ti27 Ti28 38.79(17) . . ?
O44 Ti27 Ti29 112.51(19) . . ?
O44 Ti27 O26 76.5(3) . . ?
O44 Ti27 O88 77.4(3) . . ?
O46 Ti27 Ti7 33.41(17) . . ?
O46 Ti27 Ti13 87.94(18) . . ?
O46 Ti27 Ti18 88.0(2) . . ?
O46 Ti27 Ti28 138.4(2) . . ?
O46 Ti27 Ti29 138.1(2) . . ?
O46 Ti27 O26 74.4(2) . . ?
O46 Ti27 O44 99.9(3) . . ?
O46 Ti27 O68 100.1(3) . . ?
O46 Ti27 O88 169.5(3) . . ?
O68 Ti27 Ti7 89.6(2) . . ?
O68 Ti27 Ti13 109.4(2) . . ?
O68 Ti27 Ti18 39.39(19) . . ?
O68 Ti27 Ti28 111.9(2) . . ?
O68 Ti27 Ti29 38.30(19) . . ?
O68 Ti27 O26 77.4(3) . . ?
O68 Ti27 O44 141.2(3) . . ?
O68 Ti27 O88 77.0(3) . . ?
O88 Ti27 Ti7 136.12(19) . . ?
O88 Ti27 Ti13 83.67(19) . . ?
O88 Ti27 Ti18 83.4(2) . . ?
O88 Ti27 Ti28 38.7(2) . . ?
O88 Ti27 Ti29 38.8(2) . . ?
O88 Ti27 O26 95.2(2) . . ?
O98 Ti27 Ti7 130.7(3) . . ?
O98 Ti27 Ti13 144.1(3) . . ?
O98 Ti27 Ti18 143.7(3) . . ?
O98 Ti27 Ti28 99.7(3) . . ?
O98 Ti27 Ti29 98.8(3) . . ?
O98 Ti27 O26 171.6(3) . . ?
O98 Ti27 O44 105.4(3) . . ?
O98 Ti27 O46 97.3(3) . . ?
O98 Ti27 O68 104.6(3) . . ?
O98 Ti27 O88 93.2(3) . . ?
Ti13 Ti28 Ti27 63.88(6) . . ?
O43 Ti28 Ti13 36.90(17) . . ?
O43 Ti28 Ti27 85.27(19) . . ?
O43 Ti28 O91 83.9(3) . . ?
O44 Ti28 Ti13 43.5(2) . . ?
O44 Ti28 Ti27 39.8(2) . . ?
O44 Ti28 O43 79.4(3) . . ?
O44 Ti28 O71 162.4(3) . . ?
O44 Ti28 O91 85.3(3) . . ?
O71 Ti28 Ti13 119.2(2) . . ?
O71 Ti28 Ti27 144.7(3) . . ?
O71 Ti28 O43 84.1(3) . . ?
O71 Ti28 O91 87.0(3) . . ?
O88 Ti28 Ti13 94.1(2) . . ?
O88 Ti28 Ti27 45.29(19) . . ?
O88 Ti28 O43 90.4(3) . . ?
O88 Ti28 O44 85.0(3) . . ?
O88 Ti28 O71 101.2(3) . . ?
O88 Ti28 O91 169.5(3) . . ?
O91 Ti28 Ti13 76.0(2) . . ?
O91 Ti28 Ti27 125.1(2) . . ?
O101 Ti28 Ti13 142.4(3) . . ?
O101 Ti28 Ti27 100.9(3) . . ?
O101 Ti28 O43 172.0(4) . . ?
O101 Ti28 O44 102.1(4) . . ?
O101 Ti28 O71 93.4(4) . . ?
O101 Ti28 O88 97.5(4) . . ?
O101 Ti28 O91 88.5(4) . . ?
Ti18 Ti29 Ti27 63.87(6) . . ?
O60 Ti29 Ti18 37.31(17) . . ?
O60 Ti29 Ti27 85.45(18) . . ?
O60 Ti29 O93 85.1(3) . . ?
O68 Ti29 Ti18 43.9(2) . . ?
O68 Ti29 Ti27 39.2(2) . . ?
O68 Ti29 O60 80.1(3) . . ?
O68 Ti29 O70 162.7(3) . . ?
O68 Ti29 O93 85.9(3) . . ?
O70 Ti29 Ti18 119.0(2) . . ?
O70 Ti29 Ti27 144.8(3) . . ?
O70 Ti29 O60 83.6(3) . . ?
O70 Ti29 O93 87.1(3) . . ?
O88 Ti29 Ti18 93.53(19) . . ?
O88 Ti29 Ti27 45.36(19) . . ?
O88 Ti29 O60 89.4(3) . . ?
O88 Ti29 O68 84.4(3) . . ?
O88 Ti29 O70 101.1(3) . . ?
O88 Ti29 O93 169.6(3) . . ?
O93 Ti29 Ti18 76.8(2) . . ?
O93 Ti29 Ti27 125.1(2) . . ?
O97 Ti29 Ti18 143.8(3) . . ?
O97 Ti29 Ti27 100.9(3) . . ?
O97 Ti29 O60 173.0(3) . . ?
O97 Ti29 O68 102.9(3) . . ?
O97 Ti29 O70 92.7(3) . . ?
O97 Ti29 O88 97.1(3) . . ?
O97 Ti29 O93 88.8(3) . . ?
Ti1 O1 Ti3 124.6(3) . . ?
Ti1 O1 Ti11 126.6(3) . . ?
Ti3 O1 Ti11 101.6(2) . . ?
Ti3 O2 Ti4 110.1(3) . . ?
Ti6 O2 Ti3 135.8(3) . . ?
Ti6 O2 Ti4 108.4(2) . . ?
Ti9 O3 Ti7 102.2(3) . . ?
Ti12 O3 Ti7 111.8(3) . . ?
Ti12 O3 Ti9 139.9(3) . . ?
Ti1 O4 Cu3 104.6(3) . . ?
Ti2 O4 Cu3 153.2(3) . . ?
Ti2 O4 Ti1 101.5(3) . . ?
Ti1 O5 Ti5 124.7(3) . . ?
Ti1 O5 Ti12 125.7(3) . . ?
Ti5 O5 Ti12 101.3(2) . . ?
Ti9 O6 Ti4 102.6(3) . . ?
Ti9 O6 Ti11 139.5(3) . . ?
Ti11 O6 Ti4 111.2(2) . . ?
Ti1 O7 Ti9 129.9(3) . . ?
Ti2 O7 Ti1 100.4(3) . . ?
Ti2 O7 Ti9 129.7(3) . . ?
Ti5 O8 Ti7 109.7(3) . . ?
Ti5 O8 Ti8 134.6(3) . . ?
Ti8 O8 Ti7 109.5(2) . . ?
Ti2 O9 Ti8 125.3(3) . . ?
Ti2 O9 Ti20 124.1(3) . . ?
Ti8 O9 Ti20 101.2(2) . . ?
Ti5 O10 Ti7 96.8(2) . . ?
Ti12 O10 Ti5 98.1(2) . . ?
Ti12 O10 Ti7 100.2(2) . . ?
Ti13 O10 Ti5 94.8(2) . . ?
Ti13 O10 Ti7 100.1(2) . . ?
Ti13 O10 Ti12 154.5(3) . . ?
Ti5 O11 Ti17 133.0(3) . . ?
Ti3 O12 Ti4 97.3(2) . . ?
Ti10 O12 Ti3 93.6(2) . . ?
Ti10 O12 Ti4 100.4(2) . . ?
Ti11 O12 Ti3 98.0(2) . . ?
Ti11 O12 Ti4 100.9(2) . . ?
Ti11 O12 Ti10 154.2(3) . . ?
Ti11 O13 Ti12 149.2(3) . . ?
Ti6 O14 Ti4 97.4(2) . . ?
Ti14 O14 Ti4 101.0(2) . . ?
Ti14 O14 Ti6 94.8(2) . . ?
Ti14 O14 Ti22 153.2(3) . . ?
Ti22 O14 Ti4 100.9(2) . . ?
Ti22 O14 Ti6 97.5(2) . . ?
Ti4 O15 Ti16 96.4(2) . . ?
Ti10 O15 Ti4 106.3(2) . . ?
Ti10 O15 Ti16 98.4(2) . . ?
Ti14 O15 Ti4 106.5(3) . . ?
Ti14 O15 Ti10 140.7(3) . . ?
Ti14 O15 Ti16 98.8(2) . . ?
Ti9 O16 Ti4 101.5(3) . . ?
Ti22 O16 Ti4 112.0(3) . . ?
Ti22 O16 Ti9 138.7(3) . . ?
Ti5 O17 Ti15 129.7(3) . . ?
Ti13 O17 Ti5 105.0(3) . . ?
Ti13 O17 Ti15 125.3(3) . . ?
Ti6 O18 Ti25 131.0(3) . . ?
Ti14 O18 Ti6 104.1(3) . . ?
Ti14 O18 Ti25 124.9(3) . . ?
Ti9 O19 Ti7 102.1(3) . . ?
Ti20 O19 Ti7 112.6(3) . . ?
Ti20 O19 Ti9 138.3(3) . . ?
Ti2 O20 Ti6 125.4(3) . . ?
Ti2 O20 Ti22 122.7(3) . . ?
Ti6 O20 Ti22 102.0(2) . . ?
Ti15 O21 Cu2 125.8(3) . . ?
Ti19 O21 Cu2 123.6(3) . . ?
Ti19 O21 Ti15 107.1(3) . . ?
Ti4 O22 Ti16 112.6(3) . . ?
Cu1 O23 Ti24 110.2(3) . . ?
Ti10 O23 Cu1 135.6(3) . . ?
Ti10 O23 Ti24 100.7(3) . . ?
Ti3 O24 Ti21 130.5(3) . . ?
Ti10 O24 Ti3 103.8(3) . . ?
Ti10 O24 Ti21 125.7(3) . . ?
Ti8 O25 Ti17 132.4(3) . . ?
Ti7 O26 Ti27 95.1(2) . . ?
Ti13 O26 Ti7 106.6(3) . . ?
Ti13 O26 Ti18 141.1(3) . . ?
Ti13 O26 Ti27 98.8(3) . . ?
Ti18 O26 Ti7 106.2(3) . . ?
Ti18 O26 Ti27 98.4(2) . . ?
Ti15 O27 Ti19 93.1(2) . . ?
Ti17 O27 Ti15 132.5(3) . . ?
Ti17 O27 Ti19 133.8(3) . . ?
Ti8 O28 Ti7 97.2(2) . . ?
Ti18 O28 Ti7 100.2(3) . . ?
Ti18 O28 Ti8 94.6(2) . . ?
Ti18 O28 Ti20 154.4(3) . . ?
Ti20 O28 Ti7 99.6(2) . . ?
Ti20 O28 Ti8 98.9(2) . . ?
C3 O29 Ti3 129.2(5) . . ?
Ti16 O30 Ti10 103.4(3) . . ?
Ti24 O30 Ti10 95.6(2) . . ?
Ti24 O30 Ti16 101.3(3) . . ?
Ti8 O31 Ti19 129.6(3) . . ?
Ti18 O31 Ti8 103.9(3) . . ?
Ti18 O31 Ti19 126.4(3) . . ?
C74 O32 Ti9 147.8(10) . . ?
Ti16 O33 Ti14 103.7(3) . . ?
Ti26 O33 Ti14 95.1(3) . . ?
Ti26 O33 Ti16 101.3(3) . . ?
Ti21 O34 Cu1 124.8(4) . . ?
Ti21 O34 Ti25 106.1(3) . . ?
Ti25 O34 Cu1 125.8(3) . . ?
C2 O35 Ti10 125.8(7) . . ?
C4 O36 Ti5 132.1(7) . . ?
C3 O37 Ti11 132.2(6) . . ?
C95 O38 Ti2 129.1(6) . . ?
C4 O39 Ti12 131.5(6) . . ?
Ti3 O40 Ti23 133.5(3) . . ?
Ti6 O41 Ti23 132.2(4) . . ?
C70 O42 Ti11 142.6(8) . . ?
Cu2 O43 Ti28 109.0(3) . . ?
Ti13 O43 Cu2 135.9(4) . . ?
Ti13 O43 Ti28 100.5(3) . . ?
Ti27 O44 Ti13 103.7(3) . . ?
Ti28 O44 Ti13 96.1(3) . . ?
Ti28 O44 Ti27 101.4(3) . . ?
Ti23 O45 Ti21 133.4(4) . . ?
Ti23 O45 Ti25 132.4(4) . . ?
Ti25 O45 Ti21 93.3(2) . . ?
Ti7 O46 Ti27 112.6(3) . . ?
Ti22 O47 Ti20 151.0(4) . . ?
C5 O48 Ti22 131.3(7) . . ?
Ti1 O49 Cu3 99.4(3) . . ?
C19 O49 Cu3 131.8(7) . . ?
C19 O49 Ti1 128.7(7) . . ?
C9 O50 Ti15 135.6(8) . . ?
C60 O51 Ti17 133.9(7) . . ?
C9 O52 Ti17 121.5(6) . . ?
C31 O53 Ti15 162.4(7) . . ?
C14 O54 Ti20 131.5(6) . . ?
C5 O55 Ti6 129.6(7) . . ?
Ti24 O56 Ti16 96.5(3) . . ?
Ti26 O56 Ti16 97.5(3) . . ?
Ti26 O56 Ti24 155.6(4) . . ?
C2 O57 Ti24 129.0(7) . . ?
C32 O58 Ti19 165.4(8) . . ?
C12 O59 Ti24 132.8(7) . . ?
Cu2 O60 Ti29 110.2(3) . . ?
Ti18 O60 Cu2 134.9(3) . . ?
Ti18 O60 Ti29 99.5(3) . . ?
C10 O61 Ti19 133.3(7) . . ?
C6 O62 Ti13 124.8(7) . . ?
C14 O63 Ti8 131.9(7) . . ?
C77 O64 Ti22 140.0(13) . . ?
C85 O64 Ti22 133.1(13) . . ?
C18 O65 Ti23 121.4(7) . . ?
C34 O66 Ti21 167.8(7) . . ?
C67 O67 Ti12 144.2(8) . . ?
Ti27 O68 Ti18 103.7(3) . . ?
Ti29 O68 Ti18 96.2(3) . . ?
Ti29 O68 Ti27 102.4(4) . . ?
C15 O69 Ti18 126.8(9) . . ?
C1 O70 Ti29 135.0(7) . . ?
C17 O71 Ti28 132.2(7) . . ?
C13 O72 Ti23 138.8(8) . . ?
C33 O73 Ti26 154.6(9) . . ?
C1 O74 Cu2 120.0(7) . . ?
C93 O76 Ti16 155.1(11) . . ?
C102 O76 Ti16 152.3(10) . . ?
Ti14 O77 Cu1 135.6(3) . . ?
Ti14 O77 Ti26 99.8(3) . . ?
Ti26 O77 Cu1 109.5(3) . . ?
C21 O78 Ti19 126.6(8) . . ?
C21 O79 Ti15 125.2(7) . . ?
C89 O80 Ti24 140.0(9) . . ?
C18 O81 Ti25 136.5(8) . . ?
C8 O82 Ti23 123.2(8) . . ?
C10 O83 Ti17 123.4(7) . . ?
C29 O84 Ti14 124.3(7) . . ?
C11 O85 Ti21 125.2(8) . . ?
C8 O86 Ti21 129.6(8) . . ?
C36 O87 Ti25 169.1(8) . . ?
Ti28 O88 Ti27 96.0(3) . . ?
Ti28 O88 Ti29 155.4(4) . . ?
Ti29 O88 Ti27 95.8(3) . . ?
C7 O89 Cu1 118.8(8) . . ?
C7 O90 Ti26 134.5(7) . . ?
C6 O91 Ti28 130.5(7) . . ?
C29 O92 Ti26 130.7(7) . . ?
C15 O93 Ti29 128.6(7) . . ?
C12 O94 Cu1 119.7(7) . . ?
C11 O95 Ti25 128.2(8) . . ?
C17 O96 Cu2 117.7(8) . . ?
C52 O97 Ti29 142.4(8) . . ?
C66 O98 Ti27 170.3(11) . . ?
C13 O99 Cu3 108.2(8) . . ?
C60 O100 Cu3 110.6(7) . . ?
C79 O101 Ti28 134.1(10) . . ?
C63 O102 Ti20 134.5(8) . . ?
O70 C1 O74 124.4(10) . . ?
O70 C1 C28 118.4(10) . . ?
O74 C1 C28 117.2(10) . . ?
O35 C2 C24 117.5(10) . . ?
O57 C2 O35 124.4(10) . . ?
O57 C2 C24 118.0(10) . . ?
O29 C3 C16 117.8(8) . . ?
O37 C3 O29 124.6(8) . . ?
O37 C3 C16 117.5(9) . . ?
O36 C4 O39 122.8(9) . . ?
O36 C4 C25 119.4(10) . . ?
O39 C4 C25 117.7(10) . . ?
O48 C5 C26 116.6(11) . . ?
O55 C5 O48 124.7(10) . . ?
O55 C5 C26 118.6(11) . . ?
O62 C6 C27 117.7(11) . . ?
O91 C6 O62 123.2(11) . . ?
O91 C6 C27 119.0(10) . . ?
O89 C7 O90 124.5(11) . . ?
O89 C7 C20 120.4(12) . . ?
O90 C7 C20 115.0(11) . . ?
O82 C8 O86 128.7(11) . . ?
O82 C8 C56 108.4(16) . . ?
O82 C8 C94 119.2(15) . . ?
O86 C8 C56 120.9(16) . . ?
O86 C8 C94 107.8(14) . . ?
O50 C9 O52 126.4(10) . . ?
O50 C9 C42 119.5(12) . . ?
O52 C9 C42 113.8(11) . . ?
O61 C10 O83 127.5(11) . . ?
O61 C10 C55 116.4(12) . . ?
O83 C10 C55 116.0(12) . . ?
O85 C11 C45 115.6(14) . . ?
O95 C11 O85 126.2(10) . . ?
O95 C11 C45 118.3(14) . . ?
O59 C12 C22 118.2(12) . . ?
O94 C12 O59 122.8(11) . . ?
O94 C12 C22 118.9(11) . . ?
O72 C13 C48 121.0(11) . . ?
O99 C13 O72 119.0(11) . . ?
O99 C13 C48 119.6(11) . . ?
O54 C14 C23 115.4(9) . . ?
O63 C14 O54 122.8(10) . . ?
O63 C14 C23 121.8(10) . . ?
O69 C15 O93 123.6(12) . . ?
O69 C15 C44 119.8(13) . . ?
O93 C15 C44 116.7(11) . . ?
O71 C17 C30 115.1(13) . . ?
O96 C17 O71 123.4(13) . . ?
O96 C17 C30 121.5(12) . . ?
O65 C18 C40 116.4(12) . . ?
O81 C18 O65 127.5(12) . . ?
O81 C18 C40 115.9(13) . . ?
O49 C19 C35 110.9(10) . . ?
O49 C19 C38 107.9(9) . . ?
C35 C19 C38 115.2(10) . . ?
O78 C21 O79 128.0(10) . . ?
O78 C21 C37 118.6(12) . . ?
O79 C21 C37 112.9(11) . . ?
O84 C29 C54 116.4(11) . . ?
O92 C29 O84 123.6(10) . . ?
O92 C29 C54 120.1(10) . . ?
O53 C31 C46 110.3(9) . . ?
O53 C31 C50 105.1(11) . . ?
C46 C31 C50 115.2(12) . . ?
O58 C32 C51 108.8(11) . . ?
O58 C32 C53 108.3(12) . . ?
C53 C32 C51 120.9(14) . . ?
O73 C33 C49 107.6(11) . . ?
O73 C33 C58 110.4(11) . . ?
C58 C33 C49 115.3(14) . . ?
O66 C34 C39 111.8(11) . . ?
O66 C34 C41 107.3(10) . . ?
C39 C34 C41 115.8(10) . . ?
O87 C36 C43 107.8(11) . . ?
O87 C36 C47 106.9(10) . . ?
C47 C36 C43 117.7(11) . . ?
O97 C52 C59 103.4(12) . . ?
C57 C52 O97 109.3(12) . . ?
C57 C52 C59 114.2(14) . . ?
O51 C60 O100 111.5(11) . . ?
O51 C60 C61 123.3(14) . . ?
O100 C60 C61 122.0(13) . . ?
C62 C63 O102 96.3(14) . . ?
C62 C63 C64 110.1(17) . . ?
C64 C63 O102 98.3(15) . . ?
O98 C66 C65 114.8(17) . . ?
O98 C66 C78 111.9(16) . . ?
C78 C66 C65 113.1(18) . . ?
O67 C67 C68 107.8(15) . . ?
O67 C67 C69 126(2) . . ?
C69 C67 C68 106.5(14) . . ?
O42 C70 C71 109.3(12) . . ?
O42 C70 C72 114.4(13) . . ?
C72 C70 C71 116.4(15) . . ?
O32 C74 C73 108.9(13) . . ?
O32 C74 C75 125.3(15) . . ?
C73 C74 C75 123.6(16) . . ?
O64 C77 C76 119(2) . . ?
O64 C77 C88 104(2) . . ?
C76 C77 C88 106.1(19) . . ?
O101 C79 C80 86.7(19) . . ?
O101 C79 C100 115.9(17) . . ?
O101 C79 C103 125(2) . . ?
C80 C79 C100 116.0(19) . . ?
C100 C79 C103 103(2) . . ?
O64 C85 C83 120(2) . . ?
O64 C85 C84 126(2) . . ?
C84 C85 C83 101(2) . . ?
C86 C89 O80 86.5(16) . . ?
C86 C89 C90 99.7(15) . . ?
C90 C89 O80 91.7(15) . . ?
O76 C93 C81 107(2) . . ?
O76 C93 C87 102.8(19) . . ?
C87 C93 C81 117(2) . . ?
O38 C95 C96 101.8(14) . . ?
O38 C95 C97 121.4(17) . . ?
O38 C95 C98 118(2) . . ?
O38 C95 C99 108.6(13) . . ?
C97 C95 C96 108.8(19) . . ?
C98 C95 C99 109(2) . . ?
C82 C102 O76 108(2) . . ?
C82 C102 C101 111(2) . . ?
C101 C102 O76 102(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.507 0.000 -0.507 3400.3 556.1 ?
2 -0.728 0.500 0.728 3400.3 556.1 ?
3 0.167 0.510 0.392 28.9 0.0 ?
4 0.333 0.010 0.108 28.9 0.0 ?
5 0.667 -0.010 0.892 28.9 0.0 ?
6 0.833 0.490 0.608 28.9 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.662
_oxdiff_exptl_absorpt_empirical_full_min 0.481
# start Validation Reply Form
_vrf_PLAT026_PTC-370             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check
RESPONSE: These alerts are generated because crystal is small 
and weakly scattering .
;
_vrf_PLAT230_PTC-370             
;
PROBLEM: Hirshfeld Test Diff for    O102     --C63      .       16.3 s.u.
RESPONSE: The Alert arises from unresolved disorder in terminal
isopropanoxy group
;
_vrf_PLAT341_PTC-370             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02135 Ang.  
RESPONSE: These alerts are generated because there is a large
amount of disorder in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_PTC-369
_database_code_depnum_ccdc_archive 'CCDC 2264423'
loop_
_audit_author_name
_audit_author_address
'Xin Lin'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2023-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H150 Cu3 O57 Ti16'
_chemical_formula_sum            'C70 H150 Cu3 O57 Ti16'
_chemical_formula_weight         2860.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Cu C O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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'
Cu Cu -2.8874 3.6899 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3614 1.4656 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.0885(4)
_cell_length_b                   44.2441(8)
_cell_length_c                   33.1200(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.1550(15)
_cell_angle_gamma                90
_cell_volume                     23513.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    45362
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      60.0920
_cell_measurement_theta_min      2.3010
_shelx_estimated_absorpt_T_max   0.469
_shelx_estimated_absorpt_T_min   0.175
_exptl_absorpt_coefficient_mu    8.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11720
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1722
_diffrn_reflns_av_unetI/netI     0.1350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            206641
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        50.000
_diffrn_reflns_theta_max         50.000
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00 103.84   0.38    0.05    --   76.22 -96.00 171.00  268
  2  ω     86.00 148.70   0.38    0.05    --   76.22  96.00 -80.00  165
  3  ω     79.00 148.92   0.38    0.05    --   76.22 125.00 -60.00  184
  4  ω     20.00 110.82   0.38    0.05    --   76.22-125.00-180.00  239
  5  ω     -8.00  37.98   0.38    0.04    --   -0.94 -99.00  30.00  121
  6  ω    -23.00  35.90   0.38    0.04    --   -0.94 -96.00 171.00  155
  7  ω   -105.00  -5.06   0.38    0.05    --  -78.10  96.00 -80.00  263
  8  ω    -39.00  21.80   0.38    0.04    --   -0.94  96.00 -80.00  160
  9  ω    -23.00  72.00   0.38    0.04    --   -0.94  57.00-180.00  250
 10  ω    -96.00  -5.18   0.38    0.05    --  -78.10  57.00 -90.00  239
 11  ω    -71.00  -2.22   0.38    0.05    --  -78.10  38.00 -90.00  181
 12  ω    -71.00  -2.22   0.38    0.05    --  -78.10  38.00  60.00  181
 13  ω    -68.00  -2.64   0.38    0.05    --  -78.10  38.00 120.00  172
 14  ω   -152.00 -89.30   0.38    0.05    --  -78.10 -99.00 150.00  165
 15  ω   -152.00 -86.26   0.38    0.05    --  -78.10 -96.00 171.00  173
 16  ω   -114.00 -88.92   0.38    0.05    --  -78.10 -99.00  90.00   66
 17  ω   -152.00 -89.30   0.38    0.05    --  -78.10 -99.00-150.00  165
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0562434000
_diffrn_orient_matrix_UB_12      -0.0199263000
_diffrn_orient_matrix_UB_13      -0.0155545000
_diffrn_orient_matrix_UB_21      0.0607523000
_diffrn_orient_matrix_UB_22      -0.0201920000
_diffrn_orient_matrix_UB_23      -0.0040009000
_diffrn_orient_matrix_UB_31      -0.0103693000
_diffrn_orient_matrix_UB_32      -0.0104895000
_diffrn_orient_matrix_UB_33      0.0371940000
_diffrn_oxdiff_digest_frames     
;
0136bbee3dd0cc6c5a450bcc0d98b892d4031473e19
;
_diffrn_oxdiff_digest_hkl        
;
01ee1869a53be1e5e4244c7432999624f507fa
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19585
_reflns_number_total             36764
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2784
_refine_ls_number_reflns         36764
_refine_ls_number_restraints     4779
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      10.206
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1072P)²+76.3319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2432
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O57-C32
 1.3 with sigma of 0.02
 O113-C123
 1.3 with sigma of 0.02
 C64-C62
 1.54 with sigma of 0.02
 C133-C124
 1.54 with sigma of 0.02
 C112-C140
 1.54 with sigma of 0.02
 C112-C139
 1.54 with sigma of 0.02
 C128-C119
 1.54 with sigma of 0.02
 C132-C131
 1.54 with sigma of 0.02
 C138-C133
 1.54 with sigma of 0.02
 C115-C121
 1.54 with sigma of 0.02
 C41-C145
 1.54 with sigma of 0.01
 C64-C146
 1.54 with sigma of 0.01
 C147-C124
 1.54 with sigma of 0.01
 C143-C132
 1.54 with sigma of 0.01
 C137-C136
 1.54 with sigma of 0.02
 C144-C137
 1.54 with sigma of 0.02
 C66-C62
 1.54 with sigma of 0.02
 C66-C146
 1.54 with sigma of 0.01
 H11H-H67A
 2.1 with sigma of 0.01
 H13B-H70A_$1
 2.1 with sigma of 0.01
3. Rigid bond restraints
 C67, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O13, C68, C48, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O13, C68, C47, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97
\\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104
\\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111
\\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118
\\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125
\\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132
\\sim C133 \\sim C134 \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C139
\\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146
\\sim C147 \\sim C148 \\sim C149 \\sim C150: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C132) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C109) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C119) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(O86)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C32) \\sim Ueq, Uanis(O57) \\sim Ueq, Uanis(O56) \\sim Ueq, Uanis(C67)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C75) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C139)
\\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C85) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O13) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C133) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C148) \\sim Ueq,
Uanis(C124) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O99) \\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C115)
\\sim Ueq, Uanis(C121) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C70) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C135) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C136) \\sim Ueq,
Uanis(C137) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C62) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C66)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O16) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C19)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O92) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C113)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C124) = Uanis(C149)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H41(0.7) H41A(0.3) H47A(0.5) H47B(0.5) H47C(0.5) H47D(0.5)
 H47E(0.5) H47F(0.5) H48A(0.5) H48B(0.5) H48C(0.5) H48D(0.5) H48E(0.5)
 H48F(0.5) C62(0.6) H62(0.6) H64A(0.6) H64B(0.6) H64C(0.6) H64D(0.4) H64E(0.4)
 H64F(0.4) C65(0.7) H65A(0.7) H65B(0.7) H65C(0.7) H66A(0.6) H66B(0.6) H66C(0.6)
 H66D(0.4) H66E(0.4) H66F(0.4) C68(0.5) H68(0.5) H10V(0.5) H10W(0.5) H10X(0.5)
 H10Y(0.5) HB(0.5) HC(0.5) C115(0.8) H115(0.8) C119(0.5) H119(0.5) H12D(0.8)
 H12E(0.8) H12F(0.8) H12G(0.2) H12H(0.2) H12I(0.2) H12J(0.5) H12K(0.5)
 H12L(0.5) H12M(0.5) H12N(0.5) H12O(0.5) C124(0.45) H12P(0.45) H12Q(0.45)
 H12R(0.45) H12Z(0.5) HF(0.5) HG(0.5) HH(0.5) HI(0.5) HJ(0.5) C131(0.5)
 H131(0.5) H13D(0.5) H13E(0.5) H13F(0.5) H13G(0.5) H13H(0.5) H13I(0.5)
 C133(0.55) H133(0.55) H13J(0.8) H13K(0.8) H13L(0.8) H13M(0.2) H13N(0.2)
 H13O(0.2) H13P(0.5) H13Q(0.5) H13R(0.5) H13S(0.5) H13T(0.5) H13U(0.5)
 C136(0.5) H136(0.5) H13V(0.5) H13W(0.5) H13X(0.5) H13Y(0.5) HM(0.5) HN(0.5)
 C138(0.55) H13Z(0.55) HO(0.55) HP(0.55) C141(0.5) H141(0.5) C142(0.5)
 H142(0.5) C143(0.5) H143(0.5) C144(0.5) H144(0.5) C145(0.3) H14M(0.3)
 H14N(0.3) H14O(0.3) C146(0.4) H146(0.4) C147(0.45) H147(0.45) C148(0.45)
 H14D(0.45) H14E(0.45) H14F(0.45) C149(0.55) H14G(0.55) H14H(0.55) H14I(0.55)
 C150(0.2) H150(0.2)
7.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C11(H11), C12(H0AA), C13(H1AA), C15(H15), C16(H16),
 C20(H20), C21(H21), C23(H23), C26(H26), C28(H28), C37(H37), C41(H41),
 C41(H41A), C53(H53), C62(H62), C68(H68), C74(H74), C78(H78), C80(H80),
 C81(H81), C86(H86), C88(H88), C97(H97), C98(H98), C99(H99), C104(H104),
 C105(H105), C112(H112), C115(H115), C116(H116), C119(H119), C131(H131),
 C133(H133), C136(H136), C141(H141), C142(H142), C143(H143), C144(H144),
 C146(H146), C147(H147), C150(H150)
7.b Me refined with riding coordinates:
 C14(H14J,H14K,H14L), C18(H18A,H18B,H18C), C47(H47A,H47B,H47C), C47(H47D,H47E,
 H47F), C64(H64A,H64B,H64C), C64(H64D,H64E,H64F), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C66(H66D,H66E,H66F), C67(H67A,H67B,H67C), C70(H70A,H70B,H70C),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C103(H10J,H10K,
 H10L), C113(H11G,H11H,H11I), C121(H12G,H12H,H12I), C124(H12P,H12Q,H12R),
 C130(H13A,H13B,H13C), C132(H13D,H13E,H13F), C132(H13G,H13H,H13I), C134(H13J,
 H13K,H13L), C134(H13M,H13N,H13O), C135(H13P,H13Q,H13R), C135(H13S,H13T,H13U),
 C137(H13V,H13W,H13X), C137(H13Y,HM,HN), C145(H14M,H14N,H14O)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10Z,H,HA), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C),
 C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C48(H48D,
 H48E,H48F), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C69(H69A,H69B,H69C),
 C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C82(H82A,H82B,H82C), C83(H83A,H83B,
 H83C), C85(H85A,H85B,H85C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C90(H90A,
 H90B,H90C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C100(H10A,H10B,H10C),
 C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C106(H10M,H10N,H10O), C107(H10P,
 H10Q,H10R), C108(H10S,H10T,H10U), C109(H10V,H10W,H10X), C109(H10Y,HB,HC),
 C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C114(H11J,H11K,H11L), C117(H11M,
 H11N,H11O), C118(H11P,H11Q,H11R), C120(H12A,H12B,H12C), C121(H12D,H12E,H12F),
 C122(H12J,H12K,H12L), C122(H12M,H12N,H12O), C125(H12S,H12T,H12U), C126(H12V,
 H12W,H12X), C127(H12Y,HD,HE), C128(H12Z,HF,HG), C128(HH,HI,HJ), C129(H12,HK,
 HL), C138(H13Z,HO,HP), C139(H13,HQ,HR), C140(H14A,H14B,H14C), C148(H14D,H14E,
 H14F), C149(H14G,H14H,H14I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.96939(11) 0.70088(4) 0.29905(5) 0.0445(5) Uani 1 1 d . U . . .
Cu2 Cu 0.94743(14) 0.69436(4) 0.15597(5) 0.0661(7) Uani 1 1 d . U . . .
Ti1 Ti 0.69763(11) 0.57698(4) 0.28905(5) 0.0255(4) Uani 1 1 d . U . . .
Cu3 Cu 0.87641(11) 0.57555(4) 0.23733(4) 0.0433(5) Uani 1 1 d . U . . .
Ti2 Ti 0.67898(11) 0.57361(4) 0.19171(5) 0.0259(4) Uani 1 1 d . U . . .
Ti3 Ti 0.90013(11) 0.57669(4) 0.33722(5) 0.0276(4) Uani 1 1 d . U . . .
Ti4 Ti 0.67294(11) 0.63146(4) 0.23843(5) 0.0281(4) Uani 1 1 d . U . . .
Ti5 Ti 0.83398(11) 0.64588(4) 0.28300(5) 0.0289(4) Uani 1 1 d . U . . .
Ti6 Ti 0.85770(11) 0.56511(4) 0.13633(5) 0.0294(5) Uani 1 1 d . U . . .
Ti7 Ti 1.03904(11) 0.56908(5) 0.18303(5) 0.0321(5) Uani 1 1 d . U . . .
Ti8 Ti 0.81198(11) 0.64225(4) 0.18441(5) 0.0297(4) Uani 1 1 d . U . . .
Ti9 Ti 0.99648(11) 0.64111(5) 0.22997(5) 0.0322(5) Uani 1 1 d . U . . .
Ti10 Ti 1.06411(11) 0.57223(5) 0.29048(5) 0.0325(5) Uani 1 1 d . U . . .
Ti11 Ti 1.01269(11) 0.63325(5) 0.32477(5) 0.0335(5) Uani 1 1 d . U . . .
Ti12 Ti 0.96311(12) 0.62322(5) 0.13457(5) 0.0333(5) Uani 1 1 d . U . . .
Ti13 Ti 1.04444(12) 0.59227(5) 0.40485(5) 0.0403(5) Uani 1 1 d . U . . .
Ti14 Ti 1.07524(12) 0.57714(5) 0.09061(5) 0.0395(5) Uani 1 1 d . U . . .
Ti15 Ti 1.07679(13) 0.66078(5) 0.08653(5) 0.0423(6) Uani 1 1 d . U . . .
Ti16 Ti 1.02021(13) 0.67514(6) 0.39767(5) 0.0488(6) Uani 1 1 d . U . . .
O1 O 0.7123(4) 0.61680(14) 0.19021(16) 0.0243(14) Uani 1 1 d . U . . .
O2 O 0.7701(4) 0.56659(14) 0.24017(16) 0.0270(15) Uani 1 1 d . U . . .
O3 O 0.6616(4) 0.53372(14) 0.27750(17) 0.0271(15) Uani 1 1 d . U . . .
O4 O 0.7952(4) 0.56882(14) 0.32394(16) 0.0256(15) Uani 1 1 d . U . . .
O5 O 0.7700(4) 0.65912(14) 0.23471(17) 0.0283(15) Uani 1 1 d . U . . .
O6 O 0.9174(4) 0.56068(15) 0.19210(16) 0.0277(15) Uani 1 1 d . U . . .
O7 O 0.7371(4) 0.61948(14) 0.28641(17) 0.0255(14) Uani 1 1 d . U . . .
O8 O 0.8790(4) 0.61651(14) 0.23447(16) 0.0255(14) Uani 1 1 d . U . . .
O9 O 0.6437(4) 0.53182(15) 0.21038(17) 0.0288(15) Uani 1 1 d . U . . .
O10 O 0.9399(4) 0.56433(15) 0.28328(17) 0.0283(15) Uani 1 1 d . U . . .
O11 O 0.9329(4) 0.53481(15) 0.35670(16) 0.0307(16) Uani 1 1 d . U . . .
O12 O 0.6288(4) 0.59160(15) 0.24219(17) 0.0260(14) Uani 1 1 d . U . . .
O13 O 0.8052(5) 0.67541(17) 0.3154(2) 0.0430(15) Uani 1 1 d . U . . .
O14 O 0.5855(4) 0.57604(15) 0.15934(18) 0.0316(16) Uani 1 1 d . U . . .
O15 O 1.0349(4) 0.61489(16) 0.27332(18) 0.0331(16) Uani 1 1 d . U . . .
O16 O 0.9134(4) 0.58803(15) 0.39320(17) 0.0282(14) Uani 1 1 d . U . . .
O17 O 0.8990(4) 0.61923(15) 0.32179(17) 0.0296(15) Uani 1 1 d . U . . .
O18 O 0.9750(4) 0.57842(16) 0.12640(16) 0.0317(15) Uani 1 1 d . U . . .
O19 O 1.0293(4) 0.58807(16) 0.34156(16) 0.0309(16) Uani 1 1 d . U . . .
O20 O 1.0195(4) 0.61296(16) 0.18624(17) 0.0335(16) Uani 1 1 d . U . . .
O21 O 0.8200(4) 0.58118(16) 0.08101(17) 0.0338(16) Uani 1 1 d . U . . .
O22 O 0.7551(4) 0.56277(15) 0.15687(17) 0.0301(16) Uani 1 1 d . U . . .
O23 O 0.8652(4) 0.52749(16) 0.11944(18) 0.0336(16) Uani 1 1 d . U . . .
O24 O 0.9451(4) 0.66132(16) 0.27492(18) 0.0335(16) Uani 1 1 d . U . . .
O25 O 0.6222(4) 0.58046(15) 0.32518(17) 0.0292(16) Uani 1 1 d . U . . .
O26 O 0.8578(4) 0.61234(16) 0.15035(16) 0.0314(15) Uani 1 1 d . U . . .
O27 O 1.0314(4) 0.63275(18) 0.38599(17) 0.0393(17) Uani 1 1 d . U . . .
O28 O 0.8961(4) 0.62310(16) 0.07631(17) 0.0353(17) Uani 1 1 d . U . . .
O29 O 1.0626(4) 0.61955(17) 0.09937(17) 0.0366(17) Uani 1 1 d . U . . .
O30 O 1.0451(4) 0.52533(17) 0.16544(17) 0.0371(17) Uani 1 1 d . U . . .
O31 O 1.1003(4) 0.53604(17) 0.30630(17) 0.0362(17) Uani 1 1 d . U . . .
O32 O 1.0745(4) 0.56487(16) 0.23359(18) 0.0360(17) Uani 1 1 d . U . . .
O33 O 0.7674(4) 0.66796(16) 0.14882(18) 0.0398(18) Uani 1 1 d . U . . .
O34 O 1.1778(4) 0.59128(19) 0.30137(18) 0.0401(18) Uani 1 1 d . U . . .
O35 O 1.0159(4) 0.67488(17) 0.34057(19) 0.0409(18) Uani 1 1 d . U . . .
O36 O 1.1321(4) 0.57548(18) 0.15083(18) 0.0406(18) Uani 1 1 d . U . . .
O37 O 0.9890(4) 0.66347(16) 0.12226(17) 0.0371(17) Uani 1 1 d . U . . .
O38 O 0.5880(4) 0.65630(16) 0.2412(2) 0.0374(17) Uani 1 1 d . U . . .
O39 O 1.0705(4) 0.53093(18) 0.10037(18) 0.0413(18) Uani 1 1 d . U . . .
O40 O 1.0830(4) 0.66502(18) 0.22798(18) 0.0438(19) Uani 1 1 d . U . . .
O41 O 1.0325(4) 0.54548(18) 0.40524(18) 0.0394(17) Uani 1 1 d . U . . .
O42 O 0.9204(4) 0.66016(16) 0.18924(18) 0.0388(17) Uani 1 1 d . U . . .
O43 O 1.1435(4) 0.63639(18) 0.32621(18) 0.0411(18) Uani 1 1 d . U . . .
O44 O 1.0139(5) 0.57183(17) 0.04370(18) 0.0430(19) Uani 1 1 d . U . . .
O45 O 1.1547(5) 0.58536(19) 0.40752(19) 0.049(2) Uani 1 1 d . U . . .
O46 O 1.0323(4) 0.59645(18) 0.45812(18) 0.0439(19) Uani 1 1 d . U . . .
O47 O 1.1764(5) 0.5754(2) 0.0718(2) 0.056(2) Uani 1 1 d . U . . .
O48 O 1.1855(5) 0.66475(19) 0.1015(2) 0.054(2) Uani 1 1 d . U . . .
O49 O 0.9250(5) 0.6751(2) 0.4217(2) 0.062(2) Uani 1 1 d . U . . .
O50 O 1.0564(5) 0.6603(2) 0.0335(2) 0.059(2) Uani 1 1 d . U . . .
O51 O 1.1078(5) 0.6800(2) 0.4312(2) 0.059(2) Uani 1 1 d . U . . .
O52 O 0.9774(6) 0.7385(2) 0.3282(3) 0.070(3) Uani 1 1 d . U . . .
O53 O 0.9616(6) 0.72603(18) 0.1177(2) 0.071(3) Uani 1 1 d . U . . .
O54 O 1.0694(6) 0.7074(2) 0.0869(3) 0.069(3) Uani 1 1 d . U . . .
O55 O 1.0136(6) 0.7217(2) 0.3910(3) 0.075(3) Uani 1 1 d . U . . .
O56 O 0.8769(6) 0.7248(2) 0.1858(3) 0.083(3) Uani 1 1 d . U . . .
O57 O 0.9516(7) 0.7191(3) 0.2425(3) 0.094(3) Uani 1 1 d D U . . .
C1 C 0.6479(6) 0.5192(2) 0.2445(3) 0.028(2) Uani 1 1 d . U . . .
C2 C 0.8420(7) 0.6049(3) 0.0624(3) 0.037(2) Uani 1 1 d . U . . .
C3 C 0.5398(6) 0.5790(2) 0.3385(3) 0.035(2) Uani 1 1 d . U . . .
H3 H 0.540655 0.564920 0.362137 0.042 Uiso 1 1 calc R . . . .
C4 C 0.9845(7) 0.5273(3) 0.3866(3) 0.038(2) Uani 1 1 d . U . . .
C5 C 1.0617(7) 0.5145(3) 0.1315(3) 0.038(2) Uani 1 1 d . U . . .
C6 C 0.8525(7) 0.5922(3) 0.4229(3) 0.037(2) Uani 1 1 d . U . . .
H6 H 0.881222 0.601659 0.447564 0.045 Uiso 1 1 calc R . . . .
C7 C 1.1945(7) 0.6184(3) 0.3122(3) 0.042(2) Uani 1 1 d . U . . .
C8 C 0.6392(6) 0.4860(2) 0.2472(3) 0.033(2) Uani 1 1 d . U . . .
H8A H 0.691787 0.476416 0.241170 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.594612 0.479231 0.227548 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.625531 0.480477 0.274545 0.049 Uiso 1 1 calc GR . . . .
C9 C 1.1938(8) 0.6824(3) 0.4408(3) 0.057(3) Uani 1 1 d . U . . .
H9 H 1.206446 0.673651 0.468440 0.068 Uiso 1 1 calc R . . . .
C10 C 0.7998(7) 0.6102(3) 0.0216(3) 0.048(3) Uani 1 1 d . U . . .
H10Z H 0.836878 0.604120 0.000856 0.072 Uiso 1 1 calc GR . . . .
H H 0.786424 0.631739 0.018471 0.072 Uiso 1 1 calc GR . . . .
HA H 0.748381 0.598322 0.018634 0.072 Uiso 1 1 calc GR . . . .
C11 C 0.5366(8) 0.6823(3) 0.2348(3) 0.052(3) Uani 1 1 d . U . . .
H11 H 0.556253 0.697991 0.255045 0.062 Uiso 1 1 calc R . . . .
C12 C 1.0781(8) 0.5887(3) 0.4944(3) 0.052(3) Uani 1 1 d . U . . .
H0AA H 1.136235 0.584453 0.487192 0.062 Uiso 1 1 calc R . . . .
C13 C 1.0038(9) 0.5496(3) 0.0124(3) 0.058(3) Uani 1 1 d . U . . .
H1AA H 1.051628 0.535151 0.015438 0.070 Uiso 1 1 calc R . . . .
C14 C 0.7861(7) 0.6138(3) 0.4058(3) 0.046(2) Uani 1 1 d . U . . .
H14J H 0.744513 0.616812 0.425671 0.069 Uiso 1 1 calc R . . . .
H14K H 0.811707 0.633235 0.399864 0.069 Uiso 1 1 calc R . . . .
H14L H 0.758964 0.605336 0.380895 0.069 Uiso 1 1 calc R . . . .
C15 C 1.2181(7) 0.5814(3) 0.1627(4) 0.058(3) Uani 1 1 d . U . . .
H15 H 1.246030 0.587251 0.137862 0.070 Uiso 1 1 calc R . . . .
C16 C 0.4963(7) 0.5759(3) 0.1571(4) 0.057(3) Uani 1 1 d . U . . .
H16 H 0.476737 0.560914 0.176867 0.068 Uiso 1 1 calc R . . . .
C17 C 0.4806(7) 0.5666(3) 0.3061(3) 0.051(3) Uani 1 1 d . U . . .
H17A H 0.488372 0.577108 0.280560 0.077 Uiso 1 1 calc GR . . . .
H17B H 0.423306 0.569685 0.313522 0.077 Uiso 1 1 calc GR . . . .
H17C H 0.490954 0.544979 0.302811 0.077 Uiso 1 1 calc GR . . . .
C18 C 1.0694(8) 0.4815(3) 0.1279(3) 0.054(3) Uani 1 1 d . U . . .
H18A H 1.082209 0.476252 0.100307 0.080 Uiso 1 1 calc R . . . .
H18B H 1.114248 0.474276 0.147116 0.080 Uiso 1 1 calc R . . . .
H18C H 1.016752 0.471936 0.134000 0.080 Uiso 1 1 calc R . . . .
C19 C 0.8198(7) 0.5622(3) 0.4345(3) 0.046(3) Uani 1 1 d . U . . .
H19A H 0.794793 0.552011 0.410345 0.069 Uiso 1 1 calc GR . . . .
H19B H 0.777546 0.565038 0.454033 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.865592 0.549928 0.446755 0.069 Uiso 1 1 calc GR . . . .
C20 C 1.2157(7) 0.5628(3) 0.4024(4) 0.060(3) Uani 1 1 d . U . . .
H20 H 1.197949 0.550948 0.377497 0.071 Uiso 1 1 calc R . . . .
C21 C 1.0128(9) 0.6509(4) -0.0014(3) 0.066(3) Uani 1 1 d . U . . .
H21 H 0.988820 0.630407 0.003022 0.079 Uiso 1 1 calc R . . . .
C22 C 1.2983(7) 0.5778(3) 0.3956(3) 0.061(3) Uani 1 1 d . U . . .
H22A H 1.291345 0.591271 0.372137 0.092 Uiso 1 1 calc GR . . . .
H22B H 1.339842 0.562280 0.390663 0.092 Uiso 1 1 calc GR . . . .
H22C H 1.317041 0.589519 0.419671 0.092 Uiso 1 1 calc GR . . . .
C23 C 0.7173(9) 0.6781(3) 0.1146(3) 0.058(3) Uani 1 1 d . U . . .
H23 H 0.681045 0.694736 0.123844 0.069 Uiso 1 1 calc R . . . .
C24 C 1.0132(9) 0.7266(3) 0.0912(3) 0.056(3) Uani 1 1 d . U . . .
C25 C 0.9928(9) 0.7424(4) 0.3662(4) 0.065(3) Uani 1 1 d . U . . .
C26 C 1.1471(7) 0.5089(3) 0.3026(4) 0.055(3) Uani 1 1 d . U . . .
H26 H 1.142932 0.496926 0.327961 0.066 Uiso 1 1 calc R . . . .
C27 C 0.9821(8) 0.4959(3) 0.4010(3) 0.058(3) Uani 1 1 d . U . . .
H27A H 0.958771 0.495354 0.427467 0.087 Uiso 1 1 calc GR . . . .
H27B H 1.038804 0.487631 0.403362 0.087 Uiso 1 1 calc GR . . . .
H27C H 0.947299 0.483759 0.381633 0.087 Uiso 1 1 calc GR . . . .
C28 C 0.8259(9) 0.4990(3) 0.1149(3) 0.058(3) Uani 1 1 d . U . . .
H28 H 0.863957 0.484937 0.101438 0.070 Uiso 1 1 calc R . . . .
C29 C 0.8088(9) 0.4861(3) 0.1554(3) 0.067(4) Uani 1 1 d . U . . .
H29A H 0.861023 0.484800 0.172521 0.100 Uiso 1 1 calc GR . . . .
H29B H 0.784578 0.465895 0.151796 0.100 Uiso 1 1 calc GR . . . .
H29C H 0.769625 0.499262 0.168456 0.100 Uiso 1 1 calc GR . . . .
C30 C 1.1080(8) 0.4905(3) 0.2679(3) 0.060(3) Uani 1 1 d . U . . .
H30A H 1.054455 0.482411 0.275304 0.089 Uiso 1 1 calc GR . . . .
H30B H 1.145112 0.473785 0.261977 0.089 Uiso 1 1 calc GR . . . .
H30C H 1.098916 0.503389 0.243923 0.089 Uiso 1 1 calc GR . . . .
C31 C 1.1618(8) 0.7029(3) 0.2654(3) 0.061(3) Uani 1 1 d . U . . .
H31A H 1.118891 0.718216 0.268532 0.091 Uiso 1 1 calc GR . . . .
H31B H 1.216904 0.712440 0.267476 0.091 Uiso 1 1 calc GR . . . .
H31C H 1.159184 0.687589 0.286673 0.091 Uiso 1 1 calc GR . . . .
C32 C 0.8884(9) 0.7263(4) 0.2229(5) 0.078(3) Uani 1 1 d D U . . .
C33 C 0.4489(8) 0.6749(3) 0.2417(4) 0.066(3) Uani 1 1 d . U . . .
H33A H 0.427392 0.660162 0.221517 0.099 Uiso 1 1 calc GR . . . .
H33B H 0.414999 0.693336 0.239378 0.099 Uiso 1 1 calc GR . . . .
H33C H 0.446214 0.666365 0.268901 0.099 Uiso 1 1 calc GR . . . .
C34 C 0.9268(9) 0.5329(3) 0.0160(4) 0.072(4) Uani 1 1 d . U . . .
H34A H 0.926605 0.524316 0.043316 0.108 Uiso 1 1 calc GR . . . .
H34B H 0.922831 0.516527 -0.003968 0.108 Uiso 1 1 calc GR . . . .
H34C H 0.879168 0.546538 0.011228 0.108 Uiso 1 1 calc GR . . . .
C35 C 0.5182(7) 0.6095(3) 0.3526(3) 0.050(3) Uani 1 1 d . U . . .
H35A H 0.560712 0.616304 0.373351 0.075 Uiso 1 1 calc GR . . . .
H35B H 0.463828 0.608896 0.364148 0.075 Uiso 1 1 calc GR . . . .
H35C H 0.515820 0.623635 0.329749 0.075 Uiso 1 1 calc GR . . . .
C36 C 1.0841(8) 0.6143(3) 0.5243(3) 0.062(3) Uani 1 1 d . U . . .
H36A H 1.110043 0.631767 0.512171 0.092 Uiso 1 1 calc GR . . . .
H36B H 1.118062 0.607981 0.548647 0.092 Uiso 1 1 calc GR . . . .
H36C H 1.028140 0.619734 0.531689 0.092 Uiso 1 1 calc GR . . . .
C37 C 1.2522(8) 0.6845(4) 0.0984(4) 0.069(4) Uani 1 1 d . U . . .
H37 H 1.239041 0.703208 0.113700 0.083 Uiso 1 1 calc R . . . .
C38 C 0.6605(8) 0.6525(3) 0.0997(4) 0.063(3) Uani 1 1 d . U . . .
H38A H 0.694266 0.635326 0.091828 0.094 Uiso 1 1 calc GR . . . .
H38B H 0.624647 0.659298 0.076277 0.094 Uiso 1 1 calc GR . . . .
H38C H 0.625838 0.646266 0.121390 0.094 Uiso 1 1 calc GR . . . .
C39 C 1.2249(8) 0.5413(3) 0.4369(4) 0.068(3) Uani 1 1 d . U . . .
H39A H 1.259750 0.550534 0.459134 0.102 Uiso 1 1 calc GR . . . .
H39B H 1.251286 0.522690 0.428267 0.102 Uiso 1 1 calc GR . . . .
H39C H 1.169892 0.536662 0.446171 0.102 Uiso 1 1 calc GR . . . .
C40 C 1.0058(9) 0.7520(3) 0.0613(3) 0.071(4) Uani 1 1 d . U . . .
H40A H 0.959993 0.747819 0.040944 0.107 Uiso 1 1 calc GR . . . .
H40B H 1.058027 0.753899 0.047989 0.107 Uiso 1 1 calc GR . . . .
H40C H 0.994659 0.770885 0.075378 0.107 Uiso 1 1 calc GR . . . .
C41 C 0.8891(9) 0.6841(4) 0.4579(3) 0.073(3) Uani 1 1 d D U . . .
H41 H 0.834647 0.673502 0.460152 0.088 Uiso 0.7 1 calc R . P A 1
H41A H 0.862527 0.663747 0.460186 0.088 Uiso 0.3 1 calc R . P B 2
C42 C 1.0456(8) 0.5596(3) 0.5109(3) 0.064(3) Uani 1 1 d . U . . .
H42A H 0.987615 0.562322 0.517368 0.096 Uiso 1 1 calc GR . . . .
H42B H 1.079608 0.553853 0.535451 0.096 Uiso 1 1 calc GR . . . .
H42C H 1.048468 0.543579 0.490551 0.096 Uiso 1 1 calc GR . . . .
C43 C 0.7694(9) 0.6910(3) 0.0845(4) 0.075(4) Uani 1 1 d . U . . .
H43A H 0.800671 0.708221 0.096407 0.113 Uiso 1 1 calc GR . . . .
H43B H 0.733988 0.697775 0.060951 0.113 Uiso 1 1 calc GR . . . .
H43C H 0.808386 0.675601 0.076141 0.113 Uiso 1 1 calc GR . . . .
C44 C 1.2807(7) 0.6296(3) 0.3064(3) 0.062(3) Uani 1 1 d . U . . .
H44A H 1.317690 0.612394 0.302921 0.093 Uiso 1 1 calc GR . . . .
H44B H 1.301253 0.641303 0.330270 0.093 Uiso 1 1 calc GR . . . .
H44C H 1.279544 0.642565 0.282376 0.093 Uiso 1 1 calc GR . . . .
C45 C 0.5482(9) 0.6948(3) 0.1931(4) 0.071(4) Uani 1 1 d . U . . .
H45A H 0.606699 0.700450 0.191272 0.107 Uiso 1 1 calc GR . . . .
H45B H 0.512797 0.712633 0.188310 0.107 Uiso 1 1 calc GR . . . .
H45C H 0.532675 0.679351 0.172724 0.107 Uiso 1 1 calc GR . . . .
C46 C 1.2412(8) 0.6647(4) 0.4116(4) 0.076(4) Uani 1 1 d . U . . .
H46A H 1.218061 0.644223 0.409005 0.115 Uiso 1 1 calc GR . . . .
H46B H 1.299942 0.663562 0.421562 0.115 Uiso 1 1 calc GR . . . .
H46C H 1.236473 0.674668 0.385137 0.115 Uiso 1 1 calc GR . . . .
C47 C 0.6727(7) 0.6741(3) 0.3453(3) 0.0515(17) Uani 1 1 d . U . . .
H47A H 0.640891 0.681791 0.367199 0.077 Uiso 0.5 1 calc R . P C 1
H47B H 0.644543 0.679737 0.319119 0.077 Uiso 0.5 1 calc R . P C 1
H47C H 0.676504 0.652011 0.347135 0.077 Uiso 0.5 1 calc R . P C 1
H47D H 0.621092 0.685123 0.349158 0.077 Uiso 0.5 1 calc R . P D 2
H47E H 0.659374 0.655068 0.331043 0.077 Uiso 0.5 1 calc R . P D 2
H47F H 0.701693 0.669725 0.371661 0.077 Uiso 0.5 1 calc R . P D 2
C48 C 0.7573(8) 0.7222(3) 0.3429(3) 0.0520(17) Uani 1 1 d . U . . .
H48A H 0.736930 0.726944 0.315008 0.078 Uiso 0.5 1 calc GR . P E 1
H48B H 0.813820 0.730155 0.348187 0.078 Uiso 0.5 1 calc GR . P E 1
H48C H 0.720376 0.731341 0.361711 0.078 Uiso 0.5 1 calc GR . P E 1
H48D H 0.769626 0.716423 0.371262 0.078 Uiso 0.5 1 calc GR . P F 2
H48E H 0.711496 0.736812 0.340937 0.078 Uiso 0.5 1 calc GR . P F 2
H48F H 0.806908 0.731234 0.332362 0.078 Uiso 0.5 1 calc GR . P F 2
C49 C 1.2633(8) 0.6941(4) 0.0560(4) 0.077(4) Uani 1 1 d . U . . .
H49A H 1.282508 0.676849 0.040621 0.115 Uiso 1 1 calc GR . . . .
H49B H 1.304716 0.710348 0.056114 0.115 Uiso 1 1 calc GR . . . .
H49C H 1.210048 0.701377 0.043429 0.115 Uiso 1 1 calc GR . . . .
C50 C 1.2371(8) 0.5162(3) 0.2991(4) 0.067(3) Uani 1 1 d . U . . .
H50A H 1.242824 0.528581 0.274844 0.100 Uiso 1 1 calc GR . . . .
H50B H 1.268838 0.497473 0.296949 0.100 Uiso 1 1 calc GR . . . .
H50C H 1.258588 0.527489 0.323088 0.100 Uiso 1 1 calc GR . . . .
C51 C 1.0068(10) 0.5660(3) -0.0282(3) 0.077(4) Uani 1 1 d . U . . .
H51A H 0.961788 0.580924 -0.030979 0.116 Uiso 1 1 calc GR . . . .
H51B H 0.999881 0.551285 -0.050292 0.116 Uiso 1 1 calc GR . . . .
H51C H 1.060612 0.576216 -0.029184 0.116 Uiso 1 1 calc GR . . . .
C52 C 0.9433(9) 0.6726(4) -0.0131(4) 0.079(4) Uani 1 1 d . U . . .
H52A H 0.908551 0.675264 0.009709 0.118 Uiso 1 1 calc GR . . . .
H52B H 0.909293 0.664546 -0.036413 0.118 Uiso 1 1 calc GR . . . .
H52C H 0.966856 0.692140 -0.020309 0.118 Uiso 1 1 calc GR . . . .
C53 C 1.1470(9) 0.6877(3) 0.2237(4) 0.072(3) Uani 1 1 d . U . . .
H53 H 1.199463 0.678051 0.215649 0.087 Uiso 1 1 calc R . . . .
C54 C 0.9437(9) 0.6781(4) 0.4932(3) 0.078(4) Uani 1 1 d . U . . .
H54A H 0.962151 0.657042 0.492917 0.117 Uiso 1 1 calc GR . . . .
H54B H 0.913910 0.681807 0.517564 0.117 Uiso 1 1 calc GR . . . .
H54C H 0.992198 0.691529 0.493349 0.117 Uiso 1 1 calc GR . . . .
C55 C 0.9848(10) 0.7732(3) 0.3826(4) 0.086(4) Uani 1 1 d . U . . .
H55A H 1.040391 0.781506 0.389765 0.130 Uiso 1 1 calc GR . . . .
H55B H 0.953160 0.772462 0.406763 0.130 Uiso 1 1 calc GR . . . .
H55C H 0.955581 0.786087 0.362103 0.130 Uiso 1 1 calc GR . . . .
C56 C 0.4671(9) 0.6051(4) 0.1668(5) 0.090(4) Uani 1 1 d . U . . .
H56A H 0.494861 0.611771 0.192563 0.136 Uiso 1 1 calc GR . . . .
H56B H 0.406758 0.604380 0.169084 0.136 Uiso 1 1 calc GR . . . .
H56C H 0.479539 0.619369 0.145369 0.136 Uiso 1 1 calc GR . . . .
C57 C 1.2224(8) 0.6085(4) 0.1912(4) 0.085(4) Uani 1 1 d . U . . .
H57A H 1.192261 0.625527 0.178198 0.127 Uiso 1 1 calc GR . . . .
H57B H 1.280768 0.614125 0.197563 0.127 Uiso 1 1 calc GR . . . .
H57C H 1.196898 0.603162 0.216270 0.127 Uiso 1 1 calc GR . . . .
C58 C 0.7467(9) 0.5028(3) 0.0878(4) 0.078(4) Uani 1 1 d . U . . .
H58A H 0.706198 0.514492 0.102002 0.117 Uiso 1 1 calc GR . . . .
H58B H 0.723329 0.482820 0.080794 0.117 Uiso 1 1 calc GR . . . .
H58C H 0.759276 0.513390 0.062989 0.117 Uiso 1 1 calc GR . . . .
C59 C 1.0748(10) 0.6489(4) -0.0353(4) 0.086(4) Uani 1 1 d . U . . .
H59A H 1.095444 0.669177 -0.041056 0.129 Uiso 1 1 calc GR . . . .
H59B H 1.046259 0.640416 -0.059837 0.129 Uiso 1 1 calc GR . . . .
H59C H 1.121797 0.635883 -0.026215 0.129 Uiso 1 1 calc GR . . . .
C60 C 1.3283(9) 0.6717(4) 0.1186(4) 0.088(4) Uani 1 1 d . U . . .
H60A H 1.319510 0.667939 0.147186 0.132 Uiso 1 1 calc GR . . . .
H60B H 1.374521 0.685899 0.116737 0.132 Uiso 1 1 calc GR . . . .
H60C H 1.341581 0.652596 0.105533 0.132 Uiso 1 1 calc GR . . . .
C61 C 1.2162(9) 0.7151(4) 0.4424(5) 0.086(4) Uani 1 1 d . U . . .
H61A H 1.200084 0.724444 0.416169 0.130 Uiso 1 1 calc GR . . . .
H61B H 1.276438 0.717189 0.448392 0.130 Uiso 1 1 calc GR . . . .
H61C H 1.186730 0.725017 0.463577 0.130 Uiso 1 1 calc GR . . . .
C62 C 1.2164(12) 0.5756(4) 0.0333(7) 0.069(3) Uani 0.6 1 d D U P G 1
H62 H 1.172790 0.577903 0.010408 0.083 Uiso 0.6 1 calc R . P G 1
C63 C 0.4654(10) 0.5672(4) 0.1162(5) 0.094(4) Uani 1 1 d . U . . .
H63A H 0.441088 0.584855 0.101945 0.141 Uiso 1 1 calc GR . . . .
H63B H 0.422743 0.551493 0.117715 0.141 Uiso 1 1 calc GR . . . .
H63C H 0.511570 0.559355 0.101543 0.141 Uiso 1 1 calc GR . . . .
C64 C 1.2576(10) 0.5453(3) 0.0306(5) 0.090(3) Uani 1 1 d D U . . .
H64A H 1.285627 0.544079 0.005313 0.134 Uiso 0.6 1 calc R . P G 1
H64B H 1.298653 0.542696 0.053641 0.134 Uiso 0.6 1 calc R . P G 1
H64C H 1.215409 0.529351 0.030954 0.134 Uiso 0.6 1 calc R . P G 1
H64D H 1.312406 0.542134 0.020140 0.134 Uiso 0.4 1 calc R . P G 2
H64E H 1.242350 0.527463 0.045935 0.134 Uiso 0.4 1 calc R . P G 2
H64F H 1.215973 0.548555 0.007891 0.134 Uiso 0.4 1 calc R . P G 2
C65 C 0.8756(14) 0.7191(5) 0.4570(5) 0.076(4) Uani 0.7 1 d . U P H 1
H65A H 0.850928 0.725501 0.481770 0.113 Uiso 0.7 1 calc R . P H 1
H65B H 0.929369 0.729230 0.455109 0.113 Uiso 0.7 1 calc R . P H 1
H65C H 0.838159 0.724468 0.433419 0.113 Uiso 0.7 1 calc R . P H 1
C66 C 1.2746(10) 0.6020(3) 0.0336(5) 0.087(3) Uani 1 1 d D U . . .
H66A H 1.301893 0.602467 0.008069 0.131 Uiso 0.6 1 calc R . P G 1
H66B H 1.243237 0.620711 0.036554 0.131 Uiso 0.6 1 calc R . P G 1
H66C H 1.316848 0.599934 0.056249 0.131 Uiso 0.6 1 calc R . P G 1
H66D H 1.330450 0.601575 0.023579 0.131 Uiso 0.4 1 calc R . P G 2
H66E H 1.232772 0.603039 0.010581 0.131 Uiso 0.4 1 calc R . P G 2
H66F H 1.269277 0.619658 0.050969 0.131 Uiso 0.4 1 calc R . P G 2
C67 C 0.8156(9) 0.7358(4) 0.2440(4) 0.084(3) Uani 1 1 d . U . . .
H67A H 0.769623 0.740834 0.224028 0.126 Uiso 1 1 calc DR . . . .
H67B H 0.798441 0.719345 0.261316 0.126 Uiso 1 1 calc R . . . .
H67C H 0.830020 0.753627 0.260598 0.126 Uiso 1 1 calc R . . . .
C68 C 0.7584(15) 0.6874(6) 0.3488(7) 0.0490(16) Uani 0.5 1 d . U P I 1
H68 H 0.787550 0.682014 0.375533 0.059 Uiso 0.5 1 calc R . P I 1
C69 C 1.2568(9) 0.5530(4) 0.1783(6) 0.111(5) Uani 1 1 d . U . . .
H69A H 1.222504 0.544203 0.198545 0.166 Uiso 1 1 calc GR . . . .
H69B H 1.312659 0.557349 0.190831 0.166 Uiso 1 1 calc GR . . . .
H69C H 1.261081 0.538763 0.155942 0.166 Uiso 1 1 calc GR . . . .
C70 C 1.1157(9) 0.7114(4) 0.1920(5) 0.098(4) Uani 1 1 d . U . . .
H70A H 1.158960 0.726667 0.189211 0.147 Uiso 1 1 calc DR . . . .
H70B H 1.102840 0.701398 0.165881 0.147 Uiso 1 1 calc R . . . .
H70C H 1.065287 0.721116 0.200751 0.147 Uiso 1 1 calc R . . . .
Cu4 Cu 0.55086(14) 0.28883(4) 0.35585(5) 0.0587(6) Uani 1 1 d . U . . .
Cu5 Cu 0.57483(15) 0.27918(4) 0.21796(5) 0.0652(7) Uani 1 1 d . U . . .
Ti17 Ti 0.46388(11) 0.41221(4) 0.32686(4) 0.0243(4) Uani 1 1 d . U . . .
Cu6 Cu 0.63481(10) 0.40699(4) 0.27877(4) 0.0399(4) Uani 1 1 d . U . . .
Ti18 Ti 0.63757(11) 0.41903(4) 0.37958(4) 0.0248(4) Uani 1 1 d . U . . .
Ti19 Ti 0.62587(11) 0.40363(4) 0.17924(4) 0.0260(4) Uani 1 1 d . U . . .
Ti20 Ti 0.45410(11) 0.40686(4) 0.21966(5) 0.0273(4) Uani 1 1 d . U . . .
Ti21 Ti 0.41180(11) 0.40394(4) 0.41623(5) 0.0292(5) Uani 1 1 d . U . . .
Ti22 Ti 0.53770(11) 0.35909(4) 0.37841(5) 0.0285(4) Uani 1 1 d . U . . .
Ti23 Ti 0.52037(12) 0.33989(4) 0.28409(5) 0.0316(5) Uani 1 1 d . U . . .
Ti24 Ti 0.82183(11) 0.40655(4) 0.23368(5) 0.0305(5) Uani 1 1 d . U . . .
Ti25 Ti 0.51713(13) 0.34574(4) 0.18951(5) 0.0348(5) Uani 1 1 d . U . . .
Ti26 Ti 0.69869(12) 0.34282(4) 0.33641(5) 0.0351(5) Uani 1 1 d . U . . .
Ti27 Ti 0.69126(13) 0.33650(4) 0.23816(5) 0.0349(5) Uani 1 1 d . U . . .
Ti28 Ti 0.42164(13) 0.32036(5) 0.42447(5) 0.0379(5) Uani 1 1 d . U . . .
Ti29 Ti 0.82527(11) 0.41282(5) 0.33080(5) 0.0364(5) Uani 1 1 d . U . . .
Ti30 Ti 0.49248(13) 0.38549(5) 0.10813(5) 0.0378(5) Uani 1 1 d . U . . .
Ti31 Ti 0.84418(13) 0.35396(5) 0.28750(5) 0.0434(6) Uani 1 1 d . U . . .
Ti32 Ti 0.51762(16) 0.30253(5) 0.11895(5) 0.0535(7) Uani 1 1 d . U . . .
O58 O 0.5199(4) 0.40383(14) 0.38516(15) 0.0234(14) Uani 1 1 d . U . . .
O59 O 0.5762(4) 0.41639(14) 0.23114(16) 0.0240(14) Uani 1 1 d . U . . .
O60 O 0.5853(4) 0.42211(14) 0.32231(16) 0.0232(14) Uani 1 1 d . U . . .
O61 O 0.4520(4) 0.45618(15) 0.34272(17) 0.0274(15) Uani 1 1 d . U . . .
O62 O 0.3643(4) 0.40478(15) 0.35424(17) 0.0300(15) Uani 1 1 d . U . . .
O63 O 0.6209(4) 0.39133(15) 0.12389(16) 0.0315(16) Uani 1 1 d . U . . .
O64 O 0.7408(4) 0.41696(14) 0.27870(16) 0.0258(15) Uani 1 1 d . U . . .
O65 O 0.6363(4) 0.36607(14) 0.28300(16) 0.0271(15) Uani 1 1 d . U . . .
O66 O 0.4873(4) 0.36851(14) 0.32544(16) 0.0267(15) Uani 1 1 d . U . . .
O67 O 0.4352(4) 0.41489(15) 0.27493(17) 0.0287(16) Uani 1 1 d . U . . .
O68 O 0.6288(4) 0.36135(15) 0.19627(17) 0.0314(15) Uani 1 1 d . U . . .
O69 O 0.6234(4) 0.45685(15) 0.39558(16) 0.0294(15) Uani 1 1 d . U . . .
O70 O 0.4847(4) 0.36440(15) 0.23863(16) 0.0289(15) Uani 1 1 d . U . . .
O71 O 0.6656(4) 0.40440(16) 0.43644(17) 0.0316(16) Uani 1 1 d . U . . .
O72 O 0.4982(4) 0.39041(15) 0.17115(17) 0.0318(16) Uani 1 1 d . U . . .
O73 O 0.5900(4) 0.44468(15) 0.15848(17) 0.0292(15) Uani 1 1 d . U . . .
O74 O 0.4147(4) 0.45039(15) 0.40632(17) 0.0319(16) Uani 1 1 d . U . . .
O75 O 0.7277(4) 0.41301(14) 0.19570(17) 0.0273(15) Uani 1 1 d . U . . .
O76 O 0.6458(4) 0.37245(15) 0.36712(17) 0.0295(15) Uani 1 1 d . U . . .
O77 O 0.4327(4) 0.36157(16) 0.40988(17) 0.0343(16) Uani 1 1 d . U . . .
O78 O 0.5937(4) 0.36111(16) 0.43867(17) 0.0307(16) Uani 1 1 d . U . . .
O79 O 0.7418(4) 0.42312(16) 0.36233(17) 0.0329(16) Uani 1 1 d . U . . .
O80 O 0.7871(4) 0.36392(16) 0.23709(17) 0.0351(16) Uani 1 1 d . U . . .
O81 O 0.9013(4) 0.40299(16) 0.19999(18) 0.0361(17) Uani 1 1 d . U . . .
O82 O 0.4598(4) 0.41167(16) 0.46564(17) 0.0333(16) Uani 1 1 d . U . . .
O83 O 0.5081(5) 0.34454(16) 0.12785(18) 0.0407(18) Uani 1 1 d . U . . .
O84 O 0.8567(4) 0.45490(17) 0.31140(18) 0.0362(17) Uani 1 1 d . U . . .
O85 O 0.4972(4) 0.43229(16) 0.10752(18) 0.0353(16) Uani 1 1 d . U . . .
O86 O 0.4153(4) 0.44225(17) 0.20142(19) 0.0380(16) Uani 1 1 d . U . . .
O87 O 0.8538(4) 0.44995(16) 0.24354(18) 0.0339(16) Uani 1 1 d . U . . .
O88 O 0.7971(4) 0.36901(16) 0.33347(18) 0.0377(17) Uani 1 1 d . U . . .
O89 O 0.5139(5) 0.31856(16) 0.39203(18) 0.0399(18) Uani 1 1 d . U . . .
O90 O 0.3047(4) 0.40399(17) 0.42874(17) 0.0389(18) Uani 1 1 d . U . . .
O91 O 0.5904(5) 0.32397(15) 0.32969(18) 0.0386(17) Uani 1 1 d . U . . .
O92 O 0.4361(4) 0.31447(17) 0.2850(2) 0.0414(17) Uani 1 1 d . U . . .
O93 O 0.8855(4) 0.39410(17) 0.28329(18) 0.0394(17) Uani 1 1 d . U . . .
O94 O 0.7500(5) 0.32500(17) 0.28905(19) 0.0440(18) Uani 1 1 d . U . . .
O95 O 0.5816(5) 0.31888(15) 0.24368(18) 0.0421(18) Uani 1 1 d . U . . .
O96 O 0.5130(5) 0.38010(18) 0.0561(2) 0.047(2) Uani 1 1 d . U . . .
O97 O 0.3433(4) 0.38622(19) 0.20567(19) 0.0429(18) Uani 1 1 d . U . . .
O98 O 0.7274(5) 0.30671(17) 0.20748(19) 0.049(2) Uani 1 1 d . U . . .
O99 O 0.3188(5) 0.31277(18) 0.4045(2) 0.0499(19) Uani 1 1 d . U . . .
O100 O 0.3847(5) 0.34159(18) 0.18265(19) 0.0470(19) Uani 1 1 d . U . . .
O101 O 0.3813(5) 0.38841(18) 0.1022(2) 0.0464(19) Uani 1 1 d . U . . .
O102 O 0.9146(4) 0.4123(2) 0.36545(19) 0.051(2) Uani 1 1 d . U . . .
O103 O 0.4259(5) 0.32384(19) 0.47757(19) 0.056(2) Uani 1 1 d . U . . .
O104 O 0.4419(5) 0.27379(19) 0.4299(2) 0.048(2) Uani 1 1 d . U . . .
O105 O 0.5217(5) 0.30382(17) 0.17649(19) 0.051(2) Uani 1 1 d . U . . .
O106 O 0.7396(5) 0.31782(19) 0.3747(2) 0.060(2) Uani 1 1 d . U . . .
O107 O 0.6123(6) 0.30214(19) 0.0925(2) 0.062(2) Uani 1 1 d . U . . .
O108 O 0.5334(7) 0.25597(19) 0.1265(2) 0.071(3) Uani 1 1 d . U . . .
O109 O 0.5562(7) 0.24121(19) 0.1906(2) 0.082(3) Uani 1 1 d . U . . .
O110 O 0.4254(6) 0.2963(2) 0.0884(2) 0.069(2) Uani 1 1 d . U . . .
O111 O 0.9320(5) 0.3306(2) 0.2892(2) 0.073(3) Uani 1 1 d . U . . .
O112 O 0.5272(7) 0.25397(19) 0.3869(2) 0.082(3) Uani 1 1 d . U . . .
O113 O 0.5693(8) 0.2661(2) 0.3078(3) 0.100(4) Uani 1 1 d D U . . .
O114 O 0.6495(7) 0.25837(18) 0.2577(2) 0.083(3) Uani 1 1 d . U . . .
C71 C 0.6426(7) 0.3806(3) 0.4547(3) 0.037(2) Uani 1 1 d . U . . .
C72 C 0.4325(6) 0.4664(2) 0.3765(3) 0.032(2) Uani 1 1 d . U . . .
C73 C 0.8593(6) 0.4659(3) 0.2755(3) 0.037(2) Uani 1 1 d . U . . .
C74 C 0.2824(6) 0.3970(3) 0.3382(3) 0.041(2) Uani 1 1 d . U . . .
H74 H 0.245098 0.396831 0.361077 0.050 Uiso 1 1 calc R . . . .
C75 C 0.5374(7) 0.4520(3) 0.1293(3) 0.035(2) Uani 1 1 d . U . . .
C76 C 0.3305(8) 0.3593(3) 0.1950(3) 0.050(2) Uani 1 1 d . U . . .
C77 C 0.6743(7) 0.3770(3) 0.4971(3) 0.046(3) Uani 1 1 d . U . . .
H77A H 0.726404 0.388268 0.501945 0.069 Uiso 1 1 calc GR . . . .
H77B H 0.684511 0.355494 0.502908 0.069 Uiso 1 1 calc GR . . . .
H77C H 0.632991 0.384691 0.514896 0.069 Uiso 1 1 calc GR . . . .
C78 C 0.6654(8) 0.4846(3) 0.4045(3) 0.045(3) Uani 1 1 d . U . . .
H78 H 0.627490 0.498192 0.418690 0.055 Uiso 1 1 calc R . . . .
C79 C 0.5415(7) 0.4535(3) 0.4912(3) 0.044(3) Uani 1 1 d . U . . .
H79A H 0.588896 0.441493 0.502324 0.066 Uiso 1 1 calc GR . . . .
H79B H 0.538694 0.472439 0.506401 0.066 Uiso 1 1 calc GR . . . .
H79C H 0.548518 0.458062 0.462665 0.066 Uiso 1 1 calc GR . . . .
C80 C 0.6886(7) 0.3839(3) 0.0980(3) 0.043(3) Uani 1 1 d . U . . .
H80 H 0.664373 0.372666 0.073697 0.052 Uiso 1 1 calc R . . . .
C81 C 0.4632(7) 0.4362(3) 0.4944(3) 0.043(2) Uani 1 1 d . U . . .
H81 H 0.414988 0.449967 0.487593 0.052 Uiso 1 1 calc R . . . .
C82 C 0.8696(7) 0.4988(3) 0.2725(3) 0.040(2) Uani 1 1 d . U . . .
H82A H 0.821109 0.508971 0.282567 0.060 Uiso 1 1 calc GR . . . .
H82B H 0.874570 0.504442 0.244110 0.060 Uiso 1 1 calc GR . . . .
H82C H 0.920101 0.505041 0.288695 0.060 Uiso 1 1 calc GR . . . .
C83 C 0.7523(7) 0.3640(3) 0.1204(3) 0.047(3) Uani 1 1 d . U . . .
H83A H 0.781434 0.375553 0.142337 0.070 Uiso 1 1 calc GR . . . .
H83B H 0.792547 0.356903 0.101679 0.070 Uiso 1 1 calc GR . . . .
H83C H 0.724288 0.346618 0.131716 0.070 Uiso 1 1 calc GR . . . .
C84 C 0.4800(9) 0.2525(3) 0.4159(3) 0.055(3) Uani 1 1 d . U . . .
C85 C 0.5248(7) 0.4844(3) 0.1205(3) 0.047(3) Uani 1 1 d . U . . .
H85A H 0.547284 0.496400 0.143678 0.070 Uiso 1 1 calc GR . . . .
H85B H 0.465130 0.488561 0.115471 0.070 Uiso 1 1 calc GR . . . .
H85C H 0.553730 0.489893 0.096476 0.070 Uiso 1 1 calc GR . . . .
C86 C 0.7950(8) 0.2867(3) 0.2017(3) 0.054(3) Uani 1 1 d . U . . .
H86 H 0.811763 0.276710 0.228119 0.065 Uiso 1 1 calc R . . . .
C87 C 0.4549(8) 0.4233(3) 0.5366(3) 0.052(3) Uani 1 1 d . U . . .
H87A H 0.400761 0.413262 0.537459 0.078 Uiso 1 1 calc GR . . . .
H87B H 0.459145 0.439677 0.556527 0.078 Uiso 1 1 calc GR . . . .
H87C H 0.499569 0.408580 0.542933 0.078 Uiso 1 1 calc GR . . . .
C88 C 0.2508(7) 0.4122(3) 0.4592(3) 0.051(3) Uani 1 1 d . U . . .
H88 H 0.285926 0.416066 0.484810 0.061 Uiso 1 1 calc R . . . .
C89 C 0.7253(8) 0.4129(3) 0.0840(3) 0.057(3) Uani 1 1 d . U . . .
H89A H 0.682321 0.424529 0.068253 0.085 Uiso 1 1 calc GR . . . .
H89B H 0.771227 0.408467 0.067027 0.085 Uiso 1 1 calc GR . . . .
H89C H 0.746359 0.424797 0.107548 0.085 Uiso 1 1 calc GR . . . .
C90 C 0.6844(9) 0.4992(3) 0.3645(3) 0.060(3) Uani 1 1 d . U . . .
H90A H 0.728688 0.487790 0.352450 0.089 Uiso 1 1 calc GR . . . .
H90B H 0.702738 0.520057 0.369386 0.089 Uiso 1 1 calc GR . . . .
H90C H 0.634125 0.499038 0.345964 0.089 Uiso 1 1 calc GR . . . .
C91 C 0.4744(9) 0.2223(3) 0.4348(3) 0.061(4) Uani 1 1 d . U . . .
H91A H 0.507747 0.207786 0.420519 0.092 Uiso 1 1 calc R . . . .
H91B H 0.495682 0.223388 0.463294 0.092 Uiso 1 1 calc R . . . .
H91C H 0.416135 0.215651 0.433243 0.092 Uiso 1 1 calc R . . . .
C92 C 0.4321(8) 0.4998(2) 0.3814(3) 0.045(3) Uani 1 1 d . U . . .
H92A H 0.446870 0.509398 0.356179 0.068 Uiso 1 1 calc R . . . .
H92B H 0.376362 0.506502 0.387651 0.068 Uiso 1 1 calc R . . . .
H92C H 0.472700 0.505663 0.403491 0.068 Uiso 1 1 calc R . . . .
C93 C 0.2431(7) 0.3475(3) 0.1972(3) 0.059(3) Uani 1 1 d . U . . .
H93A H 0.240478 0.326421 0.188272 0.089 Uiso 1 1 calc R . . . .
H93B H 0.227145 0.348849 0.225156 0.089 Uiso 1 1 calc R . . . .
H93C H 0.204650 0.359716 0.179584 0.089 Uiso 1 1 calc R . . . .
C94 C 0.2824(8) 0.3653(3) 0.3201(3) 0.058(3) Uani 1 1 d . U . . .
H94A H 0.315670 0.365254 0.296449 0.087 Uiso 1 1 calc GR . . . .
H94B H 0.225072 0.359298 0.311830 0.087 Uiso 1 1 calc GR . . . .
H94C H 0.306482 0.351086 0.340361 0.087 Uiso 1 1 calc GR . . . .
C95 C 0.5453(10) 0.2362(3) 0.1528(4) 0.065(3) Uani 1 1 d . U . . .
C96 C 0.2500(7) 0.4206(3) 0.3082(3) 0.060(3) Uani 1 1 d . U . . .
H96A H 0.252817 0.440519 0.321028 0.090 Uiso 1 1 calc GR . . . .
H96B H 0.192051 0.415948 0.299124 0.090 Uiso 1 1 calc GR . . . .
H96C H 0.284115 0.420532 0.284821 0.090 Uiso 1 1 calc GR . . . .
C97 C 0.4647(9) 0.3353(4) 0.5137(3) 0.070(4) Uani 1 1 d . U . . .
H97 H 0.487965 0.355745 0.508645 0.083 Uiso 1 1 calc R . . . .
C98 C 0.9793(8) 0.4118(4) 0.1863(3) 0.070(4) Uani 1 1 d . U . . .
H98 H 0.978218 0.434359 0.185040 0.084 Uiso 1 1 calc R . . . .
C99 C 0.6544(9) 0.2831(3) 0.0661(3) 0.061(3) Uani 1 1 d . U . . .
H99 H 0.666918 0.263695 0.080683 0.073 Uiso 1 1 calc R . . . .
C100 C 0.7651(9) 0.2628(3) 0.1719(3) 0.068(3) Uani 1 1 d . U . . .
H10A H 0.716733 0.252448 0.181812 0.102 Uiso 1 1 calc GR . . . .
H10B H 0.809844 0.248157 0.168752 0.102 Uiso 1 1 calc GR . . . .
H10C H 0.749223 0.272231 0.145692 0.102 Uiso 1 1 calc GR . . . .
C101 C 0.7353(9) 0.2969(3) 0.0572(4) 0.065(3) Uani 1 1 d . U . . .
H10D H 0.725204 0.316538 0.044016 0.097 Uiso 1 1 calc GR . . . .
H10E H 0.764202 0.283563 0.039278 0.097 Uiso 1 1 calc GR . . . .
H10F H 0.769735 0.299787 0.082576 0.097 Uiso 1 1 calc GR . . . .
C102 C 0.7429(8) 0.4784(3) 0.4326(3) 0.058(3) Uani 1 1 d . U . . .
H10G H 0.726545 0.468709 0.457392 0.087 Uiso 1 1 calc GR . . . .
H10H H 0.771223 0.497540 0.439400 0.087 Uiso 1 1 calc GR . . . .
H10I H 0.780598 0.465051 0.418983 0.087 Uiso 1 1 calc GR . . . .
C103 C 0.1946(8) 0.3864(3) 0.4663(4) 0.071(3) Uani 1 1 d . U . . .
H10J H 0.157375 0.391848 0.487299 0.107 Uiso 1 1 calc R . . . .
H10K H 0.161492 0.381482 0.441195 0.107 Uiso 1 1 calc R . . . .
H10L H 0.227985 0.368731 0.475265 0.107 Uiso 1 1 calc R . . . .
C104 C 1.0042(8) 0.4107(4) 0.3722(3) 0.072(3) Uani 1 1 d . U . . .
H104 H 1.020858 0.418973 0.399685 0.086 Uiso 1 1 calc R . . . .
C105 C 0.3061(8) 0.4033(4) 0.1054(4) 0.067(3) Uani 1 1 d . U . . .
H105 H 0.303100 0.409515 0.134310 0.080 Uiso 1 1 calc R . . . .
C106 C 0.3005(9) 0.4313(4) 0.0799(4) 0.080(4) Uani 1 1 d . U . . .
H10M H 0.344987 0.445343 0.089177 0.120 Uiso 1 1 calc GR . . . .
H10N H 0.246254 0.440977 0.082156 0.120 Uiso 1 1 calc GR . . . .
H10O H 0.306698 0.425927 0.051526 0.120 Uiso 1 1 calc GR . . . .
C107 C 0.5990(9) 0.2760(3) 0.0293(3) 0.071(4) Uani 1 1 d . U . . .
H10P H 0.543991 0.269975 0.037301 0.107 Uiso 1 1 calc GR . . . .
H10Q H 0.623281 0.259429 0.014389 0.107 Uiso 1 1 calc GR . . . .
H10R H 0.593422 0.293923 0.011879 0.107 Uiso 1 1 calc GR . . . .
C108 C 0.2357(8) 0.3809(4) 0.0951(4) 0.072(3) Uani 1 1 d . U . . .
H10S H 0.238056 0.374048 0.067068 0.108 Uiso 1 1 calc GR . . . .
H10T H 0.181990 0.390673 0.098316 0.108 Uiso 1 1 calc GR . . . .
H10U H 0.241921 0.363430 0.113357 0.108 Uiso 1 1 calc GR . . . .
C109 C 1.0650(9) 0.3115(3) 0.2767(4) 0.073(3) Uani 1 1 d . U . . .
H10V H 1.038250 0.305773 0.250241 0.109 Uiso 0.5 1 calc GR . P J 1
H10W H 1.107332 0.296380 0.285186 0.109 Uiso 0.5 1 calc GR . P J 1
H10X H 1.091533 0.331297 0.274606 0.109 Uiso 0.5 1 calc GR . P J 1
H10Y H 1.079274 0.329364 0.293176 0.109 Uiso 0.5 1 calc GR . P K 2
HB H 1.068002 0.316451 0.247975 0.109 Uiso 0.5 1 calc GR . P K 2
HC H 1.104463 0.295169 0.284107 0.109 Uiso 0.5 1 calc GR . P K 2
C110 C 0.8677(9) 0.3035(3) 0.1881(4) 0.073(3) Uani 1 1 d . U . . .
H11A H 0.855008 0.310818 0.160436 0.110 Uiso 1 1 calc GR . . . .
H11B H 0.916235 0.290122 0.188867 0.110 Uiso 1 1 calc GR . . . .
H11C H 0.879818 0.320785 0.206176 0.110 Uiso 1 1 calc GR . . . .
C111 C 0.5457(11) 0.2045(3) 0.1394(4) 0.079(4) Uani 1 1 d . U . . .
H11D H 0.504976 0.201908 0.116180 0.118 Uiso 1 1 calc GR . . . .
H11E H 0.530901 0.191347 0.161567 0.118 Uiso 1 1 calc GR . . . .
H11F H 0.601340 0.199220 0.131496 0.118 Uiso 1 1 calc GR . . . .
C112 C 0.4708(10) 0.3805(3) 0.0172(4) 0.082(3) Uani 1 1 d D U . . .
H112 H 0.411006 0.374201 0.016484 0.099 Uiso 1 1 calc R . . . .
C113 C 0.3643(9) 0.2774(3) 0.3164(4) 0.073(3) Uani 1 1 d . U . . .
H11G H 0.318955 0.262581 0.313244 0.109 Uiso 1 1 calc R . . . .
H11H H 0.416986 0.266856 0.323505 0.109 Uiso 1 1 calc DR . . . .
H11I H 0.353091 0.291658 0.337949 0.109 Uiso 1 1 calc R . . . .
C114 C 0.2073(8) 0.4410(4) 0.4467(4) 0.073(4) Uani 1 1 d . U . . .
H11J H 0.248331 0.457225 0.445506 0.109 Uiso 1 1 calc GR . . . .
H11K H 0.167207 0.446159 0.466557 0.109 Uiso 1 1 calc GR . . . .
H11L H 0.177778 0.438316 0.420038 0.109 Uiso 1 1 calc GR . . . .
C115 C 0.2589(12) 0.2882(5) 0.4055(5) 0.080(3) Uani 0.8 1 d D U P L 1
H115 H 0.278389 0.270221 0.390562 0.096 Uiso 0.8 1 calc R . P L 1
C116 C 0.3702(9) 0.2938(3) 0.2784(4) 0.062(3) Uani 1 1 d . U . . .
H116 H 0.317669 0.305675 0.273266 0.074 Uiso 1 1 calc R . . . .
C117 C 0.3800(9) 0.2743(3) 0.2419(4) 0.069(3) Uani 1 1 d . U . . .
H11M H 0.381118 0.287132 0.217799 0.104 Uiso 1 1 calc GR . . . .
H11N H 0.333063 0.260210 0.238451 0.104 Uiso 1 1 calc GR . . . .
H11O H 0.432231 0.262920 0.245584 0.104 Uiso 1 1 calc GR . . . .
C118 C 1.0432(8) 0.4299(4) 0.3410(4) 0.086(4) Uani 1 1 d . U . . .
H11P H 1.032941 0.420660 0.314231 0.129 Uiso 1 1 calc GR . . . .
H11Q H 1.103424 0.431328 0.347786 0.129 Uiso 1 1 calc GR . . . .
H11R H 1.018707 0.450177 0.340793 0.129 Uiso 1 1 calc GR . . . .
C119 C 0.3718(12) 0.4691(7) 0.1984(8) 0.055(3) Uani 0.5 1 d D U P M 1
H119 H 0.383183 0.477289 0.171135 0.066 Uiso 0.5 1 calc R . P M 1
C120 C 1.0307(9) 0.3786(4) 0.3707(4) 0.093(4) Uani 1 1 d . U . . .
H12A H 1.005330 0.367251 0.392062 0.140 Uiso 1 1 calc GR . . . .
H12B H 1.091508 0.377433 0.374933 0.140 Uiso 1 1 calc GR . . . .
H12C H 1.012653 0.370033 0.344275 0.140 Uiso 1 1 calc GR . . . .
C121 C 0.2434(10) 0.2801(4) 0.4473(4) 0.085(3) Uani 1 1 d D U . . .
H12D H 0.296250 0.274967 0.462289 0.128 Uiso 0.8 1 calc GR . P L 1
H12E H 0.205883 0.262594 0.447077 0.128 Uiso 0.8 1 calc GR . P L 1
H12F H 0.217587 0.297192 0.460392 0.128 Uiso 0.8 1 calc GR . P L 1
H12G H 0.276679 0.284126 0.472664 0.128 Uiso 0.2 1 calc R . P L 2
H12H H 0.188236 0.272632 0.453336 0.128 Uiso 0.2 1 calc R . P L 2
H12I H 0.271390 0.264770 0.431740 0.128 Uiso 0.2 1 calc R . P L 2
C122 C 0.4052(8) 0.4922(3) 0.2271(4) 0.064(3) Uani 1 1 d . U . . .
H12J H 0.430195 0.482272 0.251548 0.096 Uiso 0.5 1 calc GR . P M 1
H12K H 0.360009 0.505506 0.234412 0.096 Uiso 0.5 1 calc GR . P M 1
H12L H 0.447766 0.504126 0.214616 0.096 Uiso 0.5 1 calc GR . P M 1
H12M H 0.452091 0.486618 0.246243 0.096 Uiso 0.5 1 calc GR . P M 2
H12N H 0.369914 0.506942 0.239818 0.096 Uiso 0.5 1 calc GR . P M 2
H12O H 0.426516 0.501060 0.202810 0.096 Uiso 0.5 1 calc GR . P M 2
C123 C 0.6403(12) 0.2590(3) 0.2948(4) 0.115(6) Uani 1 1 d D U . . .
C124 C 0.275(3) 0.2961(12) 0.0983(17) 0.084(4) Uani 0.45 1 d D U P N 2
H12P H 0.222886 0.284877 0.094201 0.126 Uiso 0.45 1 calc R . P N 2
H12Q H 0.288071 0.299599 0.127327 0.126 Uiso 0.45 1 calc R . P N 2
H12R H 0.269685 0.315623 0.084286 0.126 Uiso 0.45 1 calc R . P N 2
C125 C 0.9869(9) 0.4015(4) 0.1444(4) 0.095(5) Uani 1 1 d . U . . .
H12S H 0.985915 0.379368 0.143521 0.143 Uiso 1 1 calc GR . . . .
H12T H 1.039466 0.408837 0.134828 0.143 Uiso 1 1 calc GR . . . .
H12U H 0.940169 0.409482 0.126904 0.143 Uiso 1 1 calc GR . . . .
C126 C 0.4042(10) 0.3375(4) 0.5446(4) 0.095(4) Uani 1 1 d . U . . .
H12V H 0.359410 0.351389 0.535221 0.142 Uiso 1 1 calc GR . . . .
H12W H 0.432096 0.345186 0.569810 0.142 Uiso 1 1 calc GR . . . .
H12X H 0.380778 0.317502 0.549324 0.142 Uiso 1 1 calc GR . . . .
C127 C 1.0474(8) 0.4042(4) 0.2146(4) 0.090(4) Uani 1 1 d . U . . .
H12Y H 1.049912 0.418568 0.237105 0.135 Uiso 1 1 calc GR . . . .
HD H 1.099637 0.405025 0.201079 0.135 Uiso 1 1 calc GR . . . .
HE H 1.039464 0.383702 0.224912 0.135 Uiso 1 1 calc GR . . . .
C128 C 0.2793(8) 0.4647(3) 0.1963(4) 0.068(3) Uani 1 1 d D U . . .
H12Z H 0.266033 0.443785 0.188471 0.102 Uiso 0.5 1 calc GR . P M 1
HF H 0.252695 0.478517 0.176158 0.102 Uiso 0.5 1 calc GR . P M 1
HG H 0.258748 0.468869 0.222847 0.102 Uiso 0.5 1 calc GR . P M 1
HH H 0.283915 0.467717 0.167211 0.102 Uiso 0.5 1 calc GR . P M 2
HI H 0.243697 0.480454 0.206607 0.102 Uiso 0.5 1 calc GR . P M 2
HJ H 0.254859 0.444808 0.200830 0.102 Uiso 0.5 1 calc GR . P M 2
C129 C 0.5364(10) 0.3134(4) 0.5259(4) 0.089(4) Uani 1 1 d . U . . .
H12 H 0.513475 0.293849 0.533488 0.134 Uiso 1 1 calc GR . . . .
HK H 0.570531 0.321768 0.548899 0.134 Uiso 1 1 calc GR . . . .
HL H 0.570899 0.310602 0.502953 0.134 Uiso 1 1 calc GR . . . .
C130 C 0.6988(10) 0.2516(4) 0.3248(4) 0.141(6) Uani 1 1 d . U . . .
H13A H 0.675464 0.254049 0.351109 0.211 Uiso 1 1 calc R . . . .
H13B H 0.715999 0.230553 0.321489 0.211 Uiso 1 1 calc DR . . . .
H13C H 0.747258 0.264896 0.323389 0.211 Uiso 1 1 calc R . . . .
C131 C 1.0030(17) 0.3129(5) 0.3061(9) 0.068(3) Uani 0.5 1 d D U P O 1
H131 H 1.028523 0.324752 0.329553 0.081 Uiso 0.5 1 calc R . P O 1
C132 C 0.9663(10) 0.2848(3) 0.3239(4) 0.084(3) Uani 1 1 d D U . . .
H13D H 0.925723 0.290591 0.343133 0.126 Uiso 0.5 1 calc R . P O 1
H13E H 0.938616 0.272642 0.302104 0.126 Uiso 0.5 1 calc R . P O 1
H13F H 1.010964 0.272852 0.337908 0.126 Uiso 0.5 1 calc R . P O 1
H13G H 0.992805 0.264852 0.322885 0.126 Uiso 0.5 1 calc R . P O 2
H13H H 0.993984 0.296663 0.345918 0.126 Uiso 0.5 1 calc R . P O 2
H13I H 0.907312 0.282287 0.328631 0.126 Uiso 0.5 1 calc R . P O 2
C133 C 0.3520(18) 0.3084(7) 0.0764(7) 0.081(4) Uani 0.55 1 d D U P P 1
H133 H 0.350253 0.329777 0.086113 0.097 Uiso 0.55 1 calc R . P P 1
C134 C 0.1813(10) 0.3019(4) 0.3832(5) 0.093(3) Uani 1 1 d . U . . .
H13J H 0.135889 0.287118 0.381967 0.140 Uiso 0.8 1 calc R . P L 1
H13K H 0.164345 0.320008 0.397603 0.140 Uiso 0.8 1 calc R . P L 1
H13L H 0.193816 0.307494 0.355612 0.140 Uiso 0.8 1 calc R . P L 1
H13M H 0.174669 0.320493 0.367076 0.140 Uiso 0.2 1 calc R . P L 2
H13N H 0.209438 0.286594 0.367765 0.140 Uiso 0.2 1 calc R . P L 2
H13O H 0.126284 0.294456 0.389361 0.140 Uiso 0.2 1 calc R . P L 2
C135 C 0.7213(11) 0.2910(4) 0.4365(5) 0.097(3) Uani 1 1 d . U . . .
H13P H 0.753194 0.283245 0.460596 0.146 Uiso 0.5 1 calc R . P Q 1
H13Q H 0.679962 0.305658 0.444622 0.146 Uiso 0.5 1 calc R . P Q 1
H13R H 0.692867 0.274261 0.421915 0.146 Uiso 0.5 1 calc R . P Q 1
H13S H 0.662572 0.296428 0.438089 0.146 Uiso 0.5 1 calc R . P R 2
H13T H 0.725886 0.275078 0.416226 0.146 Uiso 0.5 1 calc R . P R 2
H13U H 0.744240 0.283755 0.462930 0.146 Uiso 0.5 1 calc R . P R 2
C136 C 0.7759(15) 0.3053(8) 0.4110(10) 0.088(4) Uani 0.5 1 d D U P S 1
H136 H 0.794120 0.286160 0.398246 0.105 Uiso 0.5 1 calc R . P S 1
C137 C 0.8644(10) 0.3181(4) 0.4190(5) 0.102(3) Uani 1 1 d D U . . .
H13V H 0.890179 0.309544 0.444198 0.154 Uiso 0.5 1 calc R . P S 1
H13W H 0.897909 0.312792 0.396492 0.154 Uiso 0.5 1 calc R . P S 1
H13X H 0.861634 0.340153 0.421481 0.154 Uiso 0.5 1 calc R . P S 1
H13Y H 0.894538 0.321044 0.445527 0.154 Uiso 0.5 1 calc R . P S 2
HM H 0.871748 0.297226 0.410077 0.154 Uiso 0.5 1 calc R . P S 2
HN H 0.886436 0.332000 0.399361 0.154 Uiso 0.5 1 calc R . P S 2
C138 C 0.3339(18) 0.3078(7) 0.0306(6) 0.081(4) Uani 0.55 1 d D U P P 1
H13Z H 0.351761 0.326944 0.019013 0.122 Uiso 0.55 1 calc GR . P P 1
HO H 0.273965 0.305083 0.024099 0.122 Uiso 0.55 1 calc GR . P P 1
HP H 0.364342 0.291064 0.019107 0.122 Uiso 0.55 1 calc GR . P P 1
C139 C 0.5211(11) 0.3638(4) -0.0115(5) 0.110(4) Uani 1 1 d D U . . .
H13 H 0.579746 0.369609 -0.006975 0.165 Uiso 1 1 calc GR . . . .
HQ H 0.501004 0.368707 -0.039376 0.165 Uiso 1 1 calc GR . . . .
HR H 0.515527 0.341983 -0.007073 0.165 Uiso 1 1 calc GR . . . .
C140 C 0.4848(13) 0.4121(4) 0.0016(6) 0.129(5) Uani 1 1 d D U . . .
H14A H 0.477055 0.426787 0.023173 0.194 Uiso 1 1 calc GR . . . .
H14B H 0.444723 0.416289 -0.021471 0.194 Uiso 1 1 calc GR . . . .
H14C H 0.541591 0.413800 -0.007055 0.194 Uiso 1 1 calc GR . . . .
C141 C 0.3581(16) 0.4663(6) 0.2164(8) 0.057(3) Uani 0.5 1 d . U P M 2
H141 H 0.346909 0.458088 0.243638 0.068 Uiso 0.5 1 calc R . P M 2
C142 C 0.7325(15) 0.6946(6) 0.3185(7) 0.051(3) Uani 0.5 1 d . U P I 2
H142 H 0.704987 0.699821 0.291341 0.061 Uiso 0.5 1 calc R . P I 2
C143 C 0.9739(19) 0.3009(7) 0.2843(6) 0.072(3) Uani 0.5 1 d D U P O 2
H143 H 0.947800 0.289141 0.260878 0.087 Uiso 0.5 1 calc R . P O 2
C144 C 0.7790(14) 0.3239(8) 0.4220(9) 0.080(3) Uani 0.5 1 d D U P S 2
H144 H 0.764422 0.343598 0.434662 0.096 Uiso 0.5 1 calc R . P S 2
C145 C 0.8038(18) 0.6988(11) 0.4489(12) 0.073(5) Uani 0.3 1 d D U P H 2
H14M H 0.780808 0.704661 0.474406 0.110 Uiso 0.3 1 calc R . P H 2
H14N H 0.809764 0.716798 0.432123 0.110 Uiso 0.3 1 calc R . P H 2
H14O H 0.766031 0.684422 0.434485 0.110 Uiso 0.3 1 calc R . P H 2
C146 C 1.261(3) 0.5729(4) 0.0581(6) 0.078(3) Uani 0.4 1 d D U P G 2
H146 H 1.303643 0.570622 0.081369 0.094 Uiso 0.4 1 calc R . P G 2
C147 C 0.3462(19) 0.2778(9) 0.0812(10) 0.081(4) Uani 0.45 1 d D U P N 2
H147 H 0.352336 0.257731 0.094953 0.097 Uiso 0.45 1 calc R . P N 2
C148 C 0.328(2) 0.2738(8) 0.0347(9) 0.084(5) Uani 0.45 1 d . U P N 2
H14D H 0.334120 0.293222 0.021115 0.126 Uiso 0.45 1 calc GR . P N 2
H14E H 0.270623 0.266399 0.029097 0.126 Uiso 0.45 1 calc GR . P N 2
H14F H 0.366931 0.259108 0.024564 0.126 Uiso 0.45 1 calc GR . P N 2
C149 C 0.289(2) 0.2893(10) 0.0985(14) 0.084(4) Uani 0.55 1 d . U P P 1
H14G H 0.284970 0.268992 0.086518 0.126 Uiso 0.55 1 calc GR . P P 1
H14H H 0.233894 0.298959 0.095670 0.126 Uiso 0.55 1 calc GR . P P 1
H14I H 0.307397 0.287676 0.127229 0.126 Uiso 0.55 1 calc GR . P P 1
C150 C 0.234(5) 0.3087(19) 0.423(2) 0.080(4) Uani 0.2 1 d . U P L 2
H150 H 0.214857 0.326598 0.438291 0.096 Uiso 0.2 1 calc R . P L 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O24 1.952(7) . ?
Cu1 O35 1.904(8) . ?
Cu1 O52 1.922(8) . ?
Cu1 O57 2.040(11) . ?
Cu2 O37 1.915(7) . ?
Cu2 O42 1.940(7) . ?
Cu2 O53 1.914(8) . ?
Cu2 O56 2.059(10) . ?
Ti1 O2 2.113(6) . ?
Ti1 O3 2.028(7) . ?
Ti1 O4 1.915(6) . ?
Ti1 O7 1.989(7) . ?
Ti1 O12 1.951(6) . ?
Ti1 O25 1.771(6) . ?
Cu3 O2 1.765(7) . ?
Cu3 O6 1.804(6) . ?
Cu3 O8 1.815(7) . ?
Cu3 O10 1.838(6) . ?
Ti2 O1 1.986(7) . ?
Ti2 O2 2.117(6) . ?
Ti2 O9 2.043(7) . ?
Ti2 O12 2.068(6) . ?
Ti2 O14 1.785(7) . ?
Ti2 O22 1.808(6) . ?
Ti3 O4 1.748(7) . ?
Ti3 O10 2.016(6) . ?
Ti3 O11 2.019(7) . ?
Ti3 O16 1.918(6) . ?
Ti3 O17 1.950(7) . ?
Ti3 O19 2.132(6) . ?
Ti4 O1 1.876(6) . ?
Ti4 O5 1.994(7) . ?
Ti4 O7 1.907(6) . ?
Ti4 O12 1.909(7) . ?
Ti4 O38 1.761(7) . ?
Ti5 O5 1.930(6) . ?
Ti5 O7 1.957(7) . ?
Ti5 O8 2.228(6) . ?
Ti5 O13 1.773(7) . ?
Ti5 O17 1.985(7) . ?
Ti5 O24 1.950(7) . ?
Ti6 O6 2.029(6) . ?
Ti6 O18 2.027(7) . ?
Ti6 O21 2.018(6) . ?
Ti6 O22 1.833(6) . ?
Ti6 O23 1.763(7) . ?
Ti6 O26 2.141(7) . ?
Ti7 O6 2.035(6) . ?
Ti7 O18 2.114(6) . ?
Ti7 O20 1.971(7) . ?
Ti7 O30 2.026(7) . ?
Ti7 O32 1.739(6) . ?
Ti7 O36 1.921(6) . ?
Ti8 O1 1.980(6) . ?
Ti8 O5 1.988(6) . ?
Ti8 O8 2.225(6) . ?
Ti8 O26 1.920(7) . ?
Ti8 O33 1.754(7) . ?
Ti8 O42 1.912(7) . ?
Ti9 O8 2.196(6) . ?
Ti9 O15 1.913(7) . ?
Ti9 O20 1.965(6) . ?
Ti9 O24 1.969(6) . ?
Ti9 O40 1.754(7) . ?
Ti9 O42 1.946(7) . ?
Ti10 O10 2.026(7) . ?
Ti10 O15 2.017(7) . ?
Ti10 O19 1.951(6) . ?
Ti10 O31 1.770(8) . ?
Ti10 O32 1.931(6) . ?
Ti10 O34 2.023(7) . ?
Ti11 O15 1.944(6) . ?
Ti11 O17 1.927(7) . ?
Ti11 O19 2.087(7) . ?
Ti11 O24 2.278(7) . ?
Ti11 O27 2.028(6) . ?
Ti11 O35 1.914(7) . ?
Ti11 O43 2.106(7) . ?
Ti12 O18 2.012(7) . ?
Ti12 O20 1.932(7) . ?
Ti12 O26 1.871(7) . ?
Ti12 O28 2.141(6) . ?
Ti12 O29 2.054(6) . ?
Ti12 O37 1.881(7) . ?
Ti12 O42 2.570(7) . ?
Ti13 O16 2.124(7) . ?
Ti13 O19 2.101(6) . ?
Ti13 O27 1.903(8) . ?
Ti13 O41 2.079(8) . ?
Ti13 O45 1.796(8) . ?
Ti13 O46 1.799(6) . ?
Ti14 O18 2.070(6) . ?
Ti14 O29 1.912(8) . ?
Ti14 O36 2.134(7) . ?
Ti14 O39 2.072(8) . ?
Ti14 O44 1.794(7) . ?
Ti14 O47 1.786(8) . ?
Ti15 O29 1.891(8) . ?
Ti15 O37 1.912(7) . ?
Ti15 O48 1.791(8) . ?
Ti15 O50 1.764(7) . ?
Ti15 O54 2.065(10) . ?
Ti16 O27 1.926(8) . ?
Ti16 O35 1.887(6) . ?
Ti16 O49 1.777(7) . ?
Ti16 O51 1.743(8) . ?
Ti16 O55 2.074(11) . ?
O3 C1 1.273(11) . ?
O9 C1 1.257(10) . ?
O11 C4 1.290(11) . ?
O13 C68 1.48(2) . ?
O13 C142 1.45(2) . ?
O14 C16 1.432(13) . ?
O16 C6 1.449(11) . ?
O21 C2 1.279(12) . ?
O23 C28 1.413(13) . ?
O25 C3 1.429(11) . ?
O28 C2 1.249(12) . ?
O30 C5 1.268(11) . ?
O31 C26 1.428(13) . ?
O33 C23 1.416(13) . ?
O34 C7 1.277(13) . ?
O36 C15 1.434(13) . ?
O38 C11 1.426(13) . ?
O39 C5 1.276(12) . ?
O40 C53 1.452(15) . ?
O41 C4 1.248(13) . ?
O43 C7 1.254(13) . ?
O44 C13 1.430(12) . ?
O45 C20 1.420(14) . ?
O46 C12 1.406(12) . ?
O47 C62 1.47(2) . ?
O47 C146 1.47(4) . ?
O48 C37 1.396(14) . ?
O49 C41 1.424(12) . ?
O50 C21 1.372(13) . ?
O51 C9 1.401(13) . ?
O52 C25 1.278(16) . ?
O53 C24 1.251(13) . ?
O54 C24 1.257(15) . ?
O55 C25 1.258(17) . ?
O56 C32 1.229(15) . ?
O57 C32 1.210(13) . ?
C1 C8 1.478(13) . ?
C2 C10 1.487(14) . ?
C3 C17 1.486(14) . ?
C3 C35 1.481(15) . ?
C4 C27 1.468(16) . ?
C5 C18 1.473(15) . ?
C6 C14 1.513(15) . ?
C6 C19 1.487(15) . ?
C7 C44 1.498(15) . ?
C9 C46 1.495(18) . ?
C9 C61 1.490(18) . ?
C11 C33 1.483(17) . ?
C11 C45 1.509(15) . ?
C12 C36 1.503(16) . ?
C12 C42 1.507(17) . ?
C13 C34 1.456(17) . ?
C13 C51 1.529(17) . ?
C15 C57 1.524(18) . ?
C15 C69 1.48(2) . ?
C16 C56 1.420(18) . ?
C16 C63 1.459(18) . ?
C20 C22 1.517(16) . ?
C20 C39 1.485(18) . ?
C21 C52 1.503(19) . ?
C21 C59 1.556(16) . ?
C23 C38 1.516(17) . ?
C23 C43 1.462(17) . ?
C24 C40 1.496(18) . ?
C25 C55 1.475(18) . ?
C26 C30 1.507(16) . ?
C26 C50 1.497(16) . ?
C28 C29 1.503(15) . ?
C28 C58 1.514(18) . ?
C31 C53 1.536(17) . ?
C32 C67 1.469(19) . ?
C37 C49 1.488(15) . ?
C37 C60 1.467(19) . ?
C41 C54 1.434(18) . ?
C41 C65 1.57(2) . ?
C41 C145 1.530(10) . ?
C47 C68 1.50(3) . ?
C47 C142 1.63(3) . ?
C48 C68 1.55(3) . ?
C48 C142 1.50(3) . ?
C53 C70 1.54(2) . ?
C62 C64 1.503(16) . ?
C62 C66 1.494(16) . ?
C64 C146 1.523(10) . ?
C66 C146 1.546(10) . ?
Cu4 O89 1.904(7) . ?
Cu4 O91 1.911(7) . ?
Cu4 O112 1.908(8) . ?
Cu4 O113 1.923(9) . ?
Cu5 O95 1.951(7) . ?
Cu5 O105 1.906(8) . ?
Cu5 O109 1.922(8) . ?
Cu5 O114 1.948(10) . ?
Ti17 O58 2.104(6) . ?
Ti17 O60 2.019(6) . ?
Ti17 O61 2.028(7) . ?
Ti17 O62 1.926(6) . ?
Ti17 O66 1.971(7) . ?
Ti17 O67 1.752(6) . ?
Cu6 O59 1.826(6) . ?
Cu6 O60 1.824(6) . ?
Cu6 O64 1.761(6) . ?
Cu6 O65 1.816(7) . ?
Ti18 O58 2.030(6) . ?
Ti18 O60 2.023(6) . ?
Ti18 O69 1.775(7) . ?
Ti18 O71 2.011(6) . ?
Ti18 O76 2.108(7) . ?
Ti18 O79 1.819(6) . ?
Ti19 O59 2.028(6) . ?
Ti19 O63 1.908(6) . ?
Ti19 O68 1.953(7) . ?
Ti19 O72 2.134(7) . ?
Ti19 O73 2.012(7) . ?
Ti19 O75 1.739(7) . ?
Ti20 O59 2.018(6) . ?
Ti20 O67 1.911(6) . ?
Ti20 O70 2.030(7) . ?
Ti20 O72 1.944(6) . ?
Ti20 O86 1.775(7) . ?
Ti20 O97 2.027(7) . ?
Ti21 O58 2.084(6) . ?
Ti21 O62 2.138(6) . ?
Ti21 O74 2.082(7) . ?
Ti21 O77 1.919(7) . ?
Ti21 O82 1.791(6) . ?
Ti21 O90 1.802(7) . ?
Ti22 O58 2.015(6) . ?
Ti22 O66 1.924(6) . ?
Ti22 O76 1.900(7) . ?
Ti22 O77 2.051(7) . ?
Ti22 O78 2.131(6) . ?
Ti22 O89 1.895(7) . ?
Ti22 O91 2.436(7) . ?
Ti23 O65 2.198(7) . ?
Ti23 O66 1.967(6) . ?
Ti23 O70 1.910(6) . ?
Ti23 O91 1.949(7) . ?
Ti23 O92 1.763(8) . ?
Ti23 O95 1.954(6) . ?
Ti24 O64 2.102(6) . ?
Ti24 O75 1.918(7) . ?
Ti24 O80 1.973(7) . ?
Ti24 O81 1.764(6) . ?
Ti24 O87 2.008(7) . ?
Ti24 O93 1.952(7) . ?
Ti25 O68 1.922(7) . ?
Ti25 O70 1.930(6) . ?
Ti25 O72 2.084(7) . ?
Ti25 O83 2.037(6) . ?
Ti25 O95 2.332(7) . ?
Ti25 O100 2.134(8) . ?
Ti25 O105 1.907(7) . ?
Ti26 O65 2.222(6) . ?
Ti26 O76 1.898(6) . ?
Ti26 O88 1.970(8) . ?
Ti26 O91 1.930(8) . ?
Ti26 O94 1.988(7) . ?
Ti26 O106 1.773(8) . ?
Ti27 O65 2.211(6) . ?
Ti27 O68 1.986(7) . ?
Ti27 O80 1.964(8) . ?
Ti27 O94 1.940(7) . ?
Ti27 O95 1.949(8) . ?
Ti27 O98 1.787(7) . ?
Ti28 O77 1.898(7) . ?
Ti28 O89 1.896(7) . ?
Ti28 O99 1.769(8) . ?
Ti28 O103 1.762(7) . ?
Ti28 O104 2.091(9) . ?
Ti29 O64 2.126(6) . ?
Ti29 O79 1.818(6) . ?
Ti29 O84 2.045(7) . ?
Ti29 O88 1.994(8) . ?
Ti29 O93 2.079(6) . ?
Ti29 O102 1.772(7) . ?
Ti30 O63 2.110(7) . ?
Ti30 O72 2.094(6) . ?
Ti30 O83 1.936(8) . ?
Ti30 O85 2.072(7) . ?
Ti30 O96 1.793(7) . ?
Ti30 O101 1.790(8) . ?
Ti31 O80 1.898(6) . ?
Ti31 O88 1.872(6) . ?
Ti31 O93 1.905(8) . ?
Ti31 O94 1.987(8) . ?
Ti31 O111 1.748(8) . ?
Ti32 O83 1.890(7) . ?
Ti32 O105 1.903(7) . ?
Ti32 O107 1.812(8) . ?
Ti32 O108 2.088(9) . ?
Ti32 O110 1.757(10) . ?
O61 C72 1.267(10) . ?
O62 C74 1.427(12) . ?
O63 C80 1.473(11) . ?
O69 C78 1.421(12) . ?
O71 C71 1.284(12) . ?
O73 C75 1.280(11) . ?
O74 C72 1.264(11) . ?
O78 C71 1.257(12) . ?
O81 C98 1.421(13) . ?
O82 C81 1.443(12) . ?
O84 C73 1.288(11) . ?
O85 C75 1.277(12) . ?
O86 C119 1.38(3) . ?
O86 C141 1.51(3) . ?
O87 C73 1.269(12) . ?
O90 C88 1.422(11) . ?
O92 C116 1.407(14) . ?
O96 C112 1.414(16) . ?
O97 C76 1.256(14) . ?
O98 C86 1.425(13) . ?
O99 C115 1.45(2) . ?
O99 C150 1.55(8) . ?
O100 C76 1.262(14) . ?
O101 C105 1.389(15) . ?
O102 C104 1.446(13) . ?
O103 C97 1.403(14) . ?
O104 C84 1.231(14) . ?
O106 C136 1.41(3) . ?
O106 C144 1.67(3) . ?
O107 C99 1.419(13) . ?
O108 C95 1.242(15) . ?
O109 C95 1.271(13) . ?
O110 C133 1.33(3) . ?
O110 C147 1.52(4) . ?
O111 C131 1.46(3) . ?
O111 C143 1.49(3) . ?
O112 C84 1.268(14) . ?
O113 C123 1.287(15) . ?
O114 C123 1.248(14) . ?
C71 C77 1.469(13) . ?
C72 C92 1.489(14) . ?
C73 C82 1.473(15) . ?
C74 C94 1.524(16) . ?
C74 C96 1.507(16) . ?
C75 C85 1.476(15) . ?
C76 C93 1.506(15) . ?
C78 C90 1.524(14) . ?
C78 C102 1.524(16) . ?
C79 C81 1.484(14) . ?
C80 C83 1.505(16) . ?
C80 C89 1.501(15) . ?
C81 C87 1.524(14) . ?
C84 C91 1.484(16) . ?
C86 C100 1.501(17) . ?
C86 C110 1.484(17) . ?
C88 C103 1.485(17) . ?
C88 C114 1.497(18) . ?
C95 C111 1.469(16) . ?
C97 C126 1.464(17) . ?
C97 C129 1.537(19) . ?
C98 C125 1.473(16) . ?
C98 C127 1.429(17) . ?
C99 C101 1.485(17) . ?
C99 C107 1.491(18) . ?
C104 C118 1.508(19) . ?
C104 C120 1.48(2) . ?
C105 C106 1.501(19) . ?
C105 C108 1.525(18) . ?
C109 C131 1.45(3) . ?
C109 C143 1.58(3) . ?
C112 C139 1.487(15) . ?
C112 C140 1.516(15) . ?
C113 C116 1.462(17) . ?
C115 C121 1.469(15) . ?
C115 C134 1.53(2) . ?
C116 C117 1.502(17) . ?
C119 C122 1.47(3) . ?
C119 C128 1.497(17) . ?
C121 C150 1.50(8) . ?
C122 C141 1.41(3) . ?
C123 C130 1.36(2) . ?
C124 C147 1.541(10) . ?
C128 C141 1.39(3) . ?
C131 C132 1.513(17) . ?
C132 C143 1.505(10) . ?
C133 C138 1.524(18) . ?
C133 C149 1.55(5) . ?
C134 C150 1.54(8) . ?
C135 C136 1.41(3) . ?
C135 C144 1.81(4) . ?
C136 C137 1.539(18) . ?
C137 C144 1.409(18) . ?
C147 C148 1.56(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O24 Cu1 O57 88.2(4) . . ?
O35 Cu1 O24 79.1(3) . . ?
O35 Cu1 O52 98.7(4) . . ?
O35 Cu1 O57 157.5(4) . . ?
O52 Cu1 O24 170.2(3) . . ?
O52 Cu1 O57 96.8(4) . . ?
O37 Cu2 O42 82.9(3) . . ?
O37 Cu2 O56 166.9(4) . . ?
O42 Cu2 O56 94.8(4) . . ?
O53 Cu2 O37 94.2(3) . . ?
O53 Cu2 O42 171.7(4) . . ?
O53 Cu2 O56 86.3(4) . . ?
O3 Ti1 O2 79.4(2) . . ?
O4 Ti1 O2 87.0(2) . . ?
O4 Ti1 O3 98.4(3) . . ?
O4 Ti1 O7 87.4(3) . . ?
O4 Ti1 O12 159.4(3) . . ?
O7 Ti1 O2 88.6(2) . . ?
O7 Ti1 O3 166.4(2) . . ?
O12 Ti1 O2 77.0(2) . . ?
O12 Ti1 O3 91.4(3) . . ?
O12 Ti1 O7 79.4(3) . . ?
O25 Ti1 O2 168.4(3) . . ?
O25 Ti1 O3 90.5(3) . . ?
O25 Ti1 O4 100.4(3) . . ?
O25 Ti1 O7 100.6(3) . . ?
O25 Ti1 O12 97.6(3) . . ?
O2 Cu3 O6 112.1(3) . . ?
O2 Cu3 O8 104.7(3) . . ?
O2 Cu3 O10 112.2(3) . . ?
O6 Cu3 O8 108.0(3) . . ?
O6 Cu3 O10 112.0(3) . . ?
O8 Cu3 O10 107.4(3) . . ?
O1 Ti2 O2 89.2(2) . . ?
O1 Ti2 O9 163.7(2) . . ?
O1 Ti2 O12 76.8(2) . . ?
O9 Ti2 O2 80.2(3) . . ?
O9 Ti2 O12 88.3(2) . . ?
O12 Ti2 O2 74.5(2) . . ?
O14 Ti2 O1 98.3(3) . . ?
O14 Ti2 O2 166.2(3) . . ?
O14 Ti2 O9 89.8(3) . . ?
O14 Ti2 O12 95.8(3) . . ?
O14 Ti2 O22 102.3(3) . . ?
O22 Ti2 O1 92.4(3) . . ?
O22 Ti2 O2 88.9(3) . . ?
O22 Ti2 O9 99.7(3) . . ?
O22 Ti2 O12 160.2(3) . . ?
O4 Ti3 O10 94.9(3) . . ?
O4 Ti3 O11 97.0(3) . . ?
O4 Ti3 O16 109.4(3) . . ?
O4 Ti3 O17 97.8(3) . . ?
O4 Ti3 O19 169.2(2) . . ?
O10 Ti3 O11 86.7(3) . . ?
O10 Ti3 O19 75.7(2) . . ?
O11 Ti3 O19 88.0(3) . . ?
O16 Ti3 O10 155.2(3) . . ?
O16 Ti3 O11 85.6(3) . . ?
O16 Ti3 O17 90.0(3) . . ?
O16 Ti3 O19 80.4(2) . . ?
O17 Ti3 O10 91.6(3) . . ?
O17 Ti3 O11 165.2(3) . . ?
O17 Ti3 O19 77.3(3) . . ?
O1 Ti4 O5 81.1(3) . . ?
O1 Ti4 O7 114.7(3) . . ?
O1 Ti4 O12 83.5(3) . . ?
O7 Ti4 O5 81.0(3) . . ?
O7 Ti4 O12 82.6(3) . . ?
O12 Ti4 O5 150.2(3) . . ?
O38 Ti4 O1 124.8(3) . . ?
O38 Ti4 O5 103.5(3) . . ?
O38 Ti4 O7 120.4(3) . . ?
O38 Ti4 O12 106.2(3) . . ?
O5 Ti5 O7 81.4(3) . . ?
O5 Ti5 O8 76.2(2) . . ?
O5 Ti5 O17 160.3(3) . . ?
O5 Ti5 O24 102.7(3) . . ?
O7 Ti5 O8 89.7(2) . . ?
O7 Ti5 O17 89.6(3) . . ?
O13 Ti5 O5 97.5(3) . . ?
O13 Ti5 O7 99.2(3) . . ?
O13 Ti5 O8 168.2(3) . . ?
O13 Ti5 O17 101.2(3) . . ?
O13 Ti5 O24 96.2(3) . . ?
O17 Ti5 O8 86.4(2) . . ?
O24 Ti5 O7 163.4(3) . . ?
O24 Ti5 O8 75.9(2) . . ?
O24 Ti5 O17 81.5(3) . . ?
O6 Ti6 O26 84.5(3) . . ?
O18 Ti6 O6 77.9(2) . . ?
O18 Ti6 O26 76.4(3) . . ?
O21 Ti6 O6 162.2(3) . . ?
O21 Ti6 O18 88.4(3) . . ?
O21 Ti6 O26 81.3(3) . . ?
O22 Ti6 O6 92.1(3) . . ?
O22 Ti6 O18 161.9(3) . . ?
O22 Ti6 O21 97.9(3) . . ?
O22 Ti6 O26 87.8(3) . . ?
O23 Ti6 O6 99.2(3) . . ?
O23 Ti6 O18 97.9(3) . . ?
O23 Ti6 O21 93.9(3) . . ?
O23 Ti6 O22 98.5(3) . . ?
O23 Ti6 O26 172.5(3) . . ?
O6 Ti7 O18 75.8(2) . . ?
O20 Ti7 O6 90.7(3) . . ?
O20 Ti7 O18 77.6(3) . . ?
O20 Ti7 O30 165.5(3) . . ?
O30 Ti7 O6 86.3(3) . . ?
O30 Ti7 O18 87.8(3) . . ?
O32 Ti7 O6 95.2(3) . . ?
O32 Ti7 O18 168.4(3) . . ?
O32 Ti7 O20 95.5(3) . . ?
O32 Ti7 O30 98.9(3) . . ?
O32 Ti7 O36 109.6(3) . . ?
O36 Ti7 O6 154.8(3) . . ?
O36 Ti7 O18 80.1(3) . . ?
O36 Ti7 O20 91.1(3) . . ?
O36 Ti7 O30 85.7(3) . . ?
O1 Ti8 O5 78.8(2) . . ?
O1 Ti8 O8 89.4(2) . . ?
O5 Ti8 O8 75.1(2) . . ?
O26 Ti8 O1 90.8(3) . . ?
O26 Ti8 O5 156.8(3) . . ?
O26 Ti8 O8 84.2(2) . . ?
O33 Ti8 O1 98.0(3) . . ?
O33 Ti8 O5 99.9(3) . . ?
O33 Ti8 O8 170.2(3) . . ?
O33 Ti8 O26 102.0(3) . . ?
O33 Ti8 O42 96.5(3) . . ?
O42 Ti8 O1 165.4(3) . . ?
O42 Ti8 O5 97.9(3) . . ?
O42 Ti8 O8 76.1(3) . . ?
O42 Ti8 O26 87.0(3) . . ?
O15 Ti9 O8 83.2(3) . . ?
O15 Ti9 O20 95.8(3) . . ?
O15 Ti9 O24 80.7(3) . . ?
O15 Ti9 O42 159.3(3) . . ?
O20 Ti9 O8 86.8(2) . . ?
O20 Ti9 O24 163.0(3) . . ?
O24 Ti9 O8 76.3(2) . . ?
O40 Ti9 O8 172.5(3) . . ?
O40 Ti9 O15 100.4(3) . . ?
O40 Ti9 O20 99.3(3) . . ?
O40 Ti9 O24 97.6(3) . . ?
O40 Ti9 O42 100.0(3) . . ?
O42 Ti9 O8 76.1(3) . . ?
O42 Ti9 O20 84.6(3) . . ?
O42 Ti9 O24 92.9(3) . . ?
O15 Ti10 O10 85.4(3) . . ?
O15 Ti10 O34 81.4(3) . . ?
O19 Ti10 O10 79.7(2) . . ?
O19 Ti10 O15 80.3(3) . . ?
O19 Ti10 O34 90.5(3) . . ?
O31 Ti10 O10 100.3(3) . . ?
O31 Ti10 O15 174.3(3) . . ?
O31 Ti10 O19 100.2(3) . . ?
O31 Ti10 O32 95.0(3) . . ?
O31 Ti10 O34 92.9(3) . . ?
O32 Ti10 O10 90.6(3) . . ?
O32 Ti10 O15 85.3(3) . . ?
O32 Ti10 O19 163.2(3) . . ?
O32 Ti10 O34 95.9(3) . . ?
O34 Ti10 O10 164.7(3) . . ?
O15 Ti11 O19 78.8(3) . . ?
O15 Ti11 O24 72.6(3) . . ?
O15 Ti11 O27 148.0(3) . . ?
O15 Ti11 O43 78.5(3) . . ?
O17 Ti11 O15 93.1(3) . . ?
O17 Ti11 O19 78.9(3) . . ?
O17 Ti11 O24 74.7(3) . . ?
O17 Ti11 O27 96.9(3) . . ?
O17 Ti11 O43 164.9(3) . . ?
O19 Ti11 O24 139.5(2) . . ?
O19 Ti11 O43 87.1(3) . . ?
O27 Ti11 O19 73.5(3) . . ?
O27 Ti11 O24 139.4(3) . . ?
O27 Ti11 O43 84.4(3) . . ?
O35 Ti11 O15 129.7(3) . . ?
O35 Ti11 O17 109.3(3) . . ?
O35 Ti11 O19 148.0(3) . . ?
O35 Ti11 O24 71.1(3) . . ?
O35 Ti11 O27 74.8(3) . . ?
O35 Ti11 O43 85.6(3) . . ?
O43 Ti11 O24 113.8(3) . . ?
O18 Ti12 O28 85.6(3) . . ?
O18 Ti12 O29 76.1(3) . . ?
O18 Ti12 O42 139.0(2) . . ?
O20 Ti12 O18 81.1(3) . . ?
O20 Ti12 O28 166.2(3) . . ?
O20 Ti12 O29 98.6(3) . . ?
O20 Ti12 O42 70.0(3) . . ?
O26 Ti12 O18 83.2(3) . . ?
O26 Ti12 O20 93.9(3) . . ?
O26 Ti12 O28 81.1(3) . . ?
O26 Ti12 O29 153.7(3) . . ?
O26 Ti12 O37 121.5(3) . . ?
O26 Ti12 O42 70.9(2) . . ?
O28 Ti12 O42 119.6(3) . . ?
O29 Ti12 O28 81.4(2) . . ?
O29 Ti12 O42 135.2(3) . . ?
O37 Ti12 O18 151.6(3) . . ?
O37 Ti12 O20 108.5(3) . . ?
O37 Ti12 O28 84.9(3) . . ?
O37 Ti12 O29 76.0(3) . . ?
O37 Ti12 O42 68.0(2) . . ?
O19 Ti13 O16 76.6(2) . . ?
O27 Ti13 O16 86.5(3) . . ?
O27 Ti13 O19 75.8(3) . . ?
O27 Ti13 O41 158.6(3) . . ?
O41 Ti13 O16 79.8(3) . . ?
O41 Ti13 O19 85.1(3) . . ?
O45 Ti13 O16 163.3(3) . . ?
O45 Ti13 O19 94.4(3) . . ?
O45 Ti13 O27 105.1(3) . . ?
O45 Ti13 O41 85.5(3) . . ?
O45 Ti13 O46 98.4(3) . . ?
O46 Ti13 O16 90.6(3) . . ?
O46 Ti13 O19 167.1(3) . . ?
O46 Ti13 O27 102.0(3) . . ?
O46 Ti13 O41 94.6(3) . . ?
O18 Ti14 O36 76.4(2) . . ?
O18 Ti14 O39 84.2(3) . . ?
O29 Ti14 O18 77.9(3) . . ?
O29 Ti14 O36 86.3(3) . . ?
O29 Ti14 O39 159.9(3) . . ?
O39 Ti14 O36 80.7(3) . . ?
O44 Ti14 O18 95.6(3) . . ?
O44 Ti14 O29 101.7(3) . . ?
O44 Ti14 O36 167.4(3) . . ?
O44 Ti14 O39 89.0(3) . . ?
O47 Ti14 O18 165.6(3) . . ?
O47 Ti14 O29 101.8(4) . . ?
O47 Ti14 O36 89.2(3) . . ?
O47 Ti14 O39 93.3(3) . . ?
O47 Ti14 O44 98.6(3) . . ?
O29 Ti15 O37 79.3(3) . . ?
O29 Ti15 O54 162.5(3) . . ?
O37 Ti15 O54 83.6(3) . . ?
O48 Ti15 O29 99.4(3) . . ?
O48 Ti15 O37 125.0(3) . . ?
O48 Ti15 O54 87.5(4) . . ?
O50 Ti15 O29 101.2(3) . . ?
O50 Ti15 O37 121.7(3) . . ?
O50 Ti15 O48 112.6(3) . . ?
O50 Ti15 O54 90.7(4) . . ?
O27 Ti16 O55 161.9(3) . . ?
O35 Ti16 O27 77.9(3) . . ?
O35 Ti16 O55 84.3(3) . . ?
O49 Ti16 O27 100.7(4) . . ?
O49 Ti16 O35 118.6(3) . . ?
O49 Ti16 O55 90.5(4) . . ?
O51 Ti16 O27 99.4(4) . . ?
O51 Ti16 O35 127.4(3) . . ?
O51 Ti16 O49 113.5(3) . . ?
O51 Ti16 O55 88.8(4) . . ?
Ti4 O1 Ti2 101.7(3) . . ?
Ti4 O1 Ti8 102.2(3) . . ?
Ti8 O1 Ti2 140.5(3) . . ?
Ti1 O2 Ti2 99.1(3) . . ?
Cu3 O2 Ti1 125.6(3) . . ?
Cu3 O2 Ti2 123.2(3) . . ?
C1 O3 Ti1 131.8(6) . . ?
Ti3 O4 Ti1 148.1(4) . . ?
Ti5 O5 Ti4 97.8(3) . . ?
Ti5 O5 Ti8 112.8(3) . . ?
Ti8 O5 Ti4 97.9(3) . . ?
Cu3 O6 Ti6 122.9(3) . . ?
Cu3 O6 Ti7 118.0(3) . . ?
Ti6 O6 Ti7 104.2(3) . . ?
Ti4 O7 Ti1 98.3(3) . . ?
Ti4 O7 Ti5 99.9(3) . . ?
Ti5 O7 Ti1 145.6(3) . . ?
Cu3 O8 Ti5 122.3(3) . . ?
Cu3 O8 Ti8 122.6(3) . . ?
Cu3 O8 Ti9 121.4(3) . . ?
Ti8 O8 Ti5 94.2(2) . . ?
Ti9 O8 Ti5 94.9(2) . . ?
Ti9 O8 Ti8 93.9(2) . . ?
C1 O9 Ti2 132.5(7) . . ?
Cu3 O10 Ti3 117.9(3) . . ?
Cu3 O10 Ti10 122.3(3) . . ?
Ti3 O10 Ti10 102.9(3) . . ?
C4 O11 Ti3 128.4(7) . . ?
Ti1 O12 Ti2 106.4(3) . . ?
Ti4 O12 Ti1 99.5(3) . . ?
Ti4 O12 Ti2 97.7(3) . . ?
C68 O13 Ti5 152.3(11) . . ?
C142 O13 Ti5 136.0(11) . . ?
C16 O14 Ti2 146.0(7) . . ?
Ti9 O15 Ti10 146.6(3) . . ?
Ti9 O15 Ti11 109.5(3) . . ?
Ti11 O15 Ti10 101.4(3) . . ?
Ti3 O16 Ti13 103.8(3) . . ?
C6 O16 Ti3 131.1(6) . . ?
C6 O16 Ti13 125.2(6) . . ?
Ti3 O17 Ti5 137.5(3) . . ?
Ti11 O17 Ti3 107.8(3) . . ?
Ti11 O17 Ti5 107.2(3) . . ?
Ti6 O18 Ti7 101.5(3) . . ?
Ti6 O18 Ti14 149.1(3) . . ?
Ti12 O18 Ti6 99.5(3) . . ?
Ti12 O18 Ti7 96.8(3) . . ?
Ti12 O18 Ti14 100.9(3) . . ?
Ti14 O18 Ti7 98.8(3) . . ?
Ti10 O19 Ti3 101.3(3) . . ?
Ti10 O19 Ti11 98.8(3) . . ?
Ti10 O19 Ti13 151.3(4) . . ?
Ti11 O19 Ti3 95.9(3) . . ?
Ti11 O19 Ti13 100.6(3) . . ?
Ti13 O19 Ti3 97.5(2) . . ?
Ti9 O20 Ti7 134.7(3) . . ?
Ti12 O20 Ti7 104.5(3) . . ?
Ti12 O20 Ti9 113.7(4) . . ?
C2 O21 Ti6 130.5(6) . . ?
Ti2 O22 Ti6 153.1(4) . . ?
C28 O23 Ti6 146.7(7) . . ?
Cu1 O24 Ti9 129.4(3) . . ?
Cu1 O24 Ti11 97.0(3) . . ?
Ti5 O24 Cu1 114.6(3) . . ?
Ti5 O24 Ti9 112.6(3) . . ?
Ti5 O24 Ti11 96.0(3) . . ?
Ti9 O24 Ti11 95.5(3) . . ?
C3 O25 Ti1 154.2(6) . . ?
Ti8 O26 Ti6 143.7(3) . . ?
Ti12 O26 Ti6 100.2(3) . . ?
Ti12 O26 Ti8 112.4(3) . . ?
Ti13 O27 Ti11 110.1(3) . . ?
Ti13 O27 Ti16 149.3(3) . . ?
Ti16 O27 Ti11 100.4(3) . . ?
C2 O28 Ti12 128.7(7) . . ?
Ti14 O29 Ti12 105.0(3) . . ?
Ti15 O29 Ti12 99.4(3) . . ?
Ti15 O29 Ti14 153.8(3) . . ?
C5 O30 Ti7 129.2(7) . . ?
C26 O31 Ti10 154.1(7) . . ?
Ti7 O32 Ti10 151.2(4) . . ?
C23 O33 Ti8 157.8(7) . . ?
C7 O34 Ti10 127.6(7) . . ?
Cu1 O35 Ti11 112.5(3) . . ?
Ti16 O35 Cu1 134.7(4) . . ?
Ti16 O35 Ti11 106.1(4) . . ?
Ti7 O36 Ti14 103.0(3) . . ?
C15 O36 Ti7 130.5(6) . . ?
C15 O36 Ti14 126.1(6) . . ?
Ti12 O37 Cu2 117.2(3) . . ?
Ti12 O37 Ti15 105.1(4) . . ?
Ti15 O37 Cu2 135.2(4) . . ?
C11 O38 Ti4 160.2(7) . . ?
C5 O39 Ti14 134.0(7) . . ?
C53 O40 Ti9 172.3(9) . . ?
C4 O41 Ti13 133.9(7) . . ?
Cu2 O42 Ti9 125.2(4) . . ?
Cu2 O42 Ti12 90.8(2) . . ?
Ti8 O42 Cu2 121.1(4) . . ?
Ti8 O42 Ti9 113.7(3) . . ?
Ti8 O42 Ti12 88.1(3) . . ?
Ti9 O42 Ti12 91.5(3) . . ?
C7 O43 Ti11 129.0(7) . . ?
C13 O44 Ti14 138.1(8) . . ?
C20 O45 Ti13 143.4(8) . . ?
C12 O46 Ti13 136.6(7) . . ?
C62 O47 Ti14 140.4(10) . . ?
C146 O47 Ti14 176.9(11) . . ?
C37 O48 Ti15 141.5(8) . . ?
C41 O49 Ti16 142.5(8) . . ?
C21 O50 Ti15 152.9(8) . . ?
C9 O51 Ti16 153.4(7) . . ?
C25 O52 Cu1 127.9(10) . . ?
C24 O53 Cu2 126.6(9) . . ?
C24 O54 Ti15 136.0(8) . . ?
C25 O55 Ti16 143.4(9) . . ?
C32 O56 Cu2 117.8(10) . . ?
C32 O57 Cu1 130.9(11) . . ?
O3 C1 C8 117.4(8) . . ?
O9 C1 O3 122.9(9) . . ?
O9 C1 C8 119.7(9) . . ?
O21 C2 C10 116.3(10) . . ?
O28 C2 O21 124.2(9) . . ?
O28 C2 C10 119.5(10) . . ?
O25 C3 C17 110.8(8) . . ?
O25 C3 C35 107.4(9) . . ?
C35 C3 C17 114.3(10) . . ?
O11 C4 C27 117.6(11) . . ?
O41 C4 O11 123.6(11) . . ?
O41 C4 C27 118.7(10) . . ?
O30 C5 O39 123.0(11) . . ?
O30 C5 C18 117.9(10) . . ?
O39 C5 C18 119.0(9) . . ?
O16 C6 C14 108.7(8) . . ?
O16 C6 C19 109.3(9) . . ?
C19 C6 C14 113.9(10) . . ?
O34 C7 C44 116.9(10) . . ?
O43 C7 O34 124.8(10) . . ?
O43 C7 C44 118.3(12) . . ?
O51 C9 C46 110.7(10) . . ?
O51 C9 C61 108.3(12) . . ?
C61 C9 C46 113.4(12) . . ?
O38 C11 C33 110.3(10) . . ?
O38 C11 C45 108.8(9) . . ?
C33 C11 C45 113.9(11) . . ?
O46 C12 C36 112.6(10) . . ?
O46 C12 C42 110.1(10) . . ?
C36 C12 C42 114.4(10) . . ?
O44 C13 C34 110.0(10) . . ?
O44 C13 C51 107.6(11) . . ?
C34 C13 C51 113.3(11) . . ?
O36 C15 C57 108.3(10) . . ?
O36 C15 C69 108.4(12) . . ?
C69 C15 C57 116.8(13) . . ?
O14 C16 C63 108.9(11) . . ?
C56 C16 O14 109.4(12) . . ?
C56 C16 C63 110.8(12) . . ?
O45 C20 C22 109.2(12) . . ?
O45 C20 C39 112.9(10) . . ?
C39 C20 C22 110.7(11) . . ?
O50 C21 C52 110.4(12) . . ?
O50 C21 C59 108.0(11) . . ?
C52 C21 C59 110.7(11) . . ?
O33 C23 C38 108.5(10) . . ?
O33 C23 C43 110.3(11) . . ?
C43 C23 C38 115.6(10) . . ?
O53 C24 O54 125.8(13) . . ?
O53 C24 C40 117.1(13) . . ?
O54 C24 C40 117.1(11) . . ?
O52 C25 C55 118.2(15) . . ?
O55 C25 O52 124.5(13) . . ?
O55 C25 C55 117.4(13) . . ?
O31 C26 C30 109.0(10) . . ?
O31 C26 C50 110.1(11) . . ?
C50 C26 C30 114.3(10) . . ?
O23 C28 C29 110.7(9) . . ?
O23 C28 C58 108.4(11) . . ?
C29 C28 C58 111.8(11) . . ?
O56 C32 C67 115.0(14) . . ?
O57 C32 O56 125.7(15) . . ?
O57 C32 C67 119.2(14) . . ?
O48 C37 C49 113.2(10) . . ?
O48 C37 C60 110.1(12) . . ?
C60 C37 C49 112.8(11) . . ?
O49 C41 C54 112.0(11) . . ?
O49 C41 C65 108.7(12) . . ?
O49 C41 C145 111.5(18) . . ?
C54 C41 C65 105.9(13) . . ?
C54 C41 C145 136.4(18) . . ?
O40 C53 C31 106.3(10) . . ?
O40 C53 C70 109.7(11) . . ?
C31 C53 C70 109.7(13) . . ?
O47 C62 C64 105.6(14) . . ?
O47 C62 C66 108.4(15) . . ?
C66 C62 C64 114.6(16) . . ?
O13 C68 C47 108.5(16) . . ?
O13 C68 C48 105.2(15) . . ?
C47 C68 C48 112.2(17) . . ?
O89 Cu4 O91 81.5(3) . . ?
O89 Cu4 O112 97.8(3) . . ?
O89 Cu4 O113 163.0(4) . . ?
O91 Cu4 O113 88.5(3) . . ?
O112 Cu4 O91 171.2(4) . . ?
O112 Cu4 O113 94.1(4) . . ?
O105 Cu5 O95 78.9(3) . . ?
O105 Cu5 O109 96.5(4) . . ?
O105 Cu5 O114 168.4(4) . . ?
O109 Cu5 O95 173.9(4) . . ?
O109 Cu5 O114 88.4(4) . . ?
O114 Cu5 O95 96.8(3) . . ?
O60 Ti17 O58 75.8(2) . . ?
O60 Ti17 O61 85.5(3) . . ?
O61 Ti17 O58 88.5(2) . . ?
O62 Ti17 O58 81.6(2) . . ?
O62 Ti17 O60 156.2(2) . . ?
O62 Ti17 O61 86.8(3) . . ?
O62 Ti17 O66 90.6(3) . . ?
O66 Ti17 O58 77.2(2) . . ?
O66 Ti17 O60 91.3(3) . . ?
O66 Ti17 O61 165.7(2) . . ?
O67 Ti17 O58 167.9(3) . . ?
O67 Ti17 O60 95.7(3) . . ?
O67 Ti17 O61 99.6(3) . . ?
O67 Ti17 O62 107.7(3) . . ?
O67 Ti17 O66 94.6(3) . . ?
O60 Cu6 O59 111.8(3) . . ?
O64 Cu6 O59 112.4(3) . . ?
O64 Cu6 O60 112.8(3) . . ?
O64 Cu6 O65 104.0(3) . . ?
O65 Cu6 O59 107.3(3) . . ?
O65 Cu6 O60 108.0(3) . . ?
O58 Ti18 O76 76.5(3) . . ?
O60 Ti18 O58 77.3(2) . . ?
O60 Ti18 O76 84.8(2) . . ?
O69 Ti18 O58 98.3(3) . . ?
O69 Ti18 O60 99.4(3) . . ?
O69 Ti18 O71 92.8(3) . . ?
O69 Ti18 O76 172.5(3) . . ?
O69 Ti18 O79 98.1(3) . . ?
O71 Ti18 O58 87.5(2) . . ?
O71 Ti18 O60 161.7(3) . . ?
O71 Ti18 O76 81.7(3) . . ?
O79 Ti18 O58 161.5(3) . . ?
O79 Ti18 O60 91.6(3) . . ?
O79 Ti18 O71 100.2(3) . . ?
O79 Ti18 O76 87.9(3) . . ?
O59 Ti19 O72 75.4(2) . . ?
O63 Ti19 O59 154.4(3) . . ?
O63 Ti19 O68 90.2(3) . . ?
O63 Ti19 O72 80.1(3) . . ?
O63 Ti19 O73 86.5(3) . . ?
O68 Ti19 O59 91.4(2) . . ?
O68 Ti19 O72 77.1(3) . . ?
O68 Ti19 O73 164.5(3) . . ?
O73 Ti19 O59 85.3(2) . . ?
O73 Ti19 O72 87.4(3) . . ?
O75 Ti19 O59 95.1(3) . . ?
O75 Ti19 O63 110.0(3) . . ?
O75 Ti19 O68 97.8(3) . . ?
O75 Ti19 O72 168.9(2) . . ?
O75 Ti19 O73 97.6(3) . . ?
O59 Ti20 O70 85.6(3) . . ?
O59 Ti20 O97 164.9(3) . . ?
O67 Ti20 O59 90.1(3) . . ?
O67 Ti20 O70 85.8(3) . . ?
O67 Ti20 O72 162.6(3) . . ?
O67 Ti20 O97 96.0(3) . . ?
O72 Ti20 O59 79.9(3) . . ?
O72 Ti20 O70 79.3(3) . . ?
O72 Ti20 O97 90.6(3) . . ?
O86 Ti20 O59 101.1(3) . . ?
O86 Ti20 O67 94.9(3) . . ?
O86 Ti20 O70 173.2(3) . . ?
O86 Ti20 O72 100.9(3) . . ?
O86 Ti20 O97 92.2(3) . . ?
O97 Ti20 O70 81.0(3) . . ?
O58 Ti21 O62 77.2(2) . . ?
O74 Ti21 O58 84.0(2) . . ?
O74 Ti21 O62 80.9(3) . . ?
O77 Ti21 O58 77.6(3) . . ?
O77 Ti21 O62 88.0(3) . . ?
O77 Ti21 O74 160.2(3) . . ?
O82 Ti21 O58 97.5(3) . . ?
O82 Ti21 O62 167.0(3) . . ?
O82 Ti21 O74 86.7(3) . . ?
O82 Ti21 O77 102.7(3) . . ?
O82 Ti21 O90 98.4(3) . . ?
O90 Ti21 O58 163.8(3) . . ?
O90 Ti21 O62 86.5(3) . . ?
O90 Ti21 O74 93.9(3) . . ?
O90 Ti21 O77 101.8(3) . . ?
O58 Ti22 O77 76.2(3) . . ?
O58 Ti22 O78 84.8(2) . . ?
O58 Ti22 O91 139.4(2) . . ?
O66 Ti22 O58 80.5(3) . . ?
O66 Ti22 O77 98.3(3) . . ?
O66 Ti22 O78 165.1(3) . . ?
O66 Ti22 O91 71.2(2) . . ?
O76 Ti22 O58 81.7(3) . . ?
O76 Ti22 O66 94.8(3) . . ?
O76 Ti22 O77 152.0(3) . . ?
O76 Ti22 O78 80.8(2) . . ?
O76 Ti22 O91 72.6(3) . . ?
O77 Ti22 O78 80.2(2) . . ?
O77 Ti22 O91 135.2(3) . . ?
O78 Ti22 O91 120.2(3) . . ?
O89 Ti22 O58 150.5(3) . . ?
O89 Ti22 O66 110.1(3) . . ?
O89 Ti22 O76 123.0(3) . . ?
O89 Ti22 O77 75.0(3) . . ?
O89 Ti22 O78 84.0(3) . . ?
O89 Ti22 O91 68.9(2) . . ?
O66 Ti23 O65 86.8(2) . . ?
O70 Ti23 O65 83.9(3) . . ?
O70 Ti23 O66 95.9(3) . . ?
O70 Ti23 O91 160.0(3) . . ?
O70 Ti23 O95 82.4(3) . . ?
O91 Ti23 O65 76.1(3) . . ?
O91 Ti23 O66 82.1(3) . . ?
O91 Ti23 O95 93.8(3) . . ?
O92 Ti23 O65 172.2(3) . . ?
O92 Ti23 O66 98.7(3) . . ?
O92 Ti23 O70 100.9(3) . . ?
O92 Ti23 O91 99.1(3) . . ?
O92 Ti23 O95 97.8(3) . . ?
O95 Ti23 O65 76.6(3) . . ?
O95 Ti23 O66 163.5(3) . . ?
O75 Ti24 O64 86.1(2) . . ?
O75 Ti24 O80 88.1(3) . . ?
O75 Ti24 O87 98.3(3) . . ?
O75 Ti24 O93 159.3(3) . . ?
O80 Ti24 O64 88.6(3) . . ?
O80 Ti24 O87 167.2(2) . . ?
O81 Ti24 O64 169.7(3) . . ?
O81 Ti24 O75 99.9(3) . . ?
O81 Ti24 O80 99.9(3) . . ?
O81 Ti24 O87 90.0(3) . . ?
O81 Ti24 O93 98.4(3) . . ?
O87 Ti24 O64 80.8(2) . . ?
O93 Ti24 O64 77.3(2) . . ?
O93 Ti24 O80 79.4(3) . . ?
O93 Ti24 O87 91.2(3) . . ?
O68 Ti25 O70 93.2(3) . . ?
O68 Ti25 O72 79.0(3) . . ?
O68 Ti25 O83 97.1(3) . . ?
O68 Ti25 O95 74.5(3) . . ?
O68 Ti25 O100 163.8(3) . . ?
O70 Ti25 O72 78.3(3) . . ?
O70 Ti25 O83 148.5(3) . . ?
O70 Ti25 O95 72.7(3) . . ?
O70 Ti25 O100 78.3(3) . . ?
O72 Ti25 O95 139.1(3) . . ?
O72 Ti25 O100 85.8(3) . . ?
O83 Ti25 O72 74.6(3) . . ?
O83 Ti25 O95 138.9(3) . . ?
O83 Ti25 O100 83.9(3) . . ?
O100 Ti25 O95 115.0(3) . . ?
O105 Ti25 O68 109.0(3) . . ?
O105 Ti25 O70 128.6(3) . . ?
O105 Ti25 O72 149.8(3) . . ?
O105 Ti25 O83 75.5(3) . . ?
O105 Ti25 O95 69.9(3) . . ?
O105 Ti25 O100 87.0(3) . . ?
O76 Ti26 O65 85.0(2) . . ?
O76 Ti26 O88 90.8(3) . . ?
O76 Ti26 O91 85.7(3) . . ?
O76 Ti26 O94 157.6(3) . . ?
O88 Ti26 O65 90.4(3) . . ?
O88 Ti26 O94 79.2(3) . . ?
O91 Ti26 O65 75.9(3) . . ?
O91 Ti26 O88 166.1(3) . . ?
O91 Ti26 O94 99.3(3) . . ?
O94 Ti26 O65 75.2(3) . . ?
O106 Ti26 O65 168.8(4) . . ?
O106 Ti26 O76 101.8(3) . . ?
O106 Ti26 O88 98.3(4) . . ?
O106 Ti26 O91 95.6(4) . . ?
O106 Ti26 O94 99.4(3) . . ?
O68 Ti27 O65 86.2(2) . . ?
O80 Ti27 O65 90.0(3) . . ?
O80 Ti27 O68 90.2(3) . . ?
O94 Ti27 O65 76.4(3) . . ?
O94 Ti27 O68 160.5(3) . . ?
O94 Ti27 O80 81.0(3) . . ?
O94 Ti27 O95 101.6(3) . . ?
O95 Ti27 O65 76.4(3) . . ?
O95 Ti27 O68 82.6(3) . . ?
O95 Ti27 O80 164.9(3) . . ?
O98 Ti27 O65 168.7(3) . . ?
O98 Ti27 O68 100.4(3) . . ?
O98 Ti27 O80 99.0(3) . . ?
O98 Ti27 O94 98.2(3) . . ?
O98 Ti27 O95 95.3(3) . . ?
O77 Ti28 O104 162.1(3) . . ?
O89 Ti28 O77 78.7(3) . . ?
O89 Ti28 O104 83.3(3) . . ?
O99 Ti28 O77 100.9(3) . . ?
O99 Ti28 O89 122.0(3) . . ?
O99 Ti28 O104 88.9(3) . . ?
O103 Ti28 O77 99.9(3) . . ?
O103 Ti28 O89 126.4(4) . . ?
O103 Ti28 O99 110.9(4) . . ?
O103 Ti28 O104 90.3(3) . . ?
O79 Ti29 O64 89.4(3) . . ?
O79 Ti29 O84 99.3(3) . . ?
O79 Ti29 O88 92.2(3) . . ?
O79 Ti29 O93 159.9(3) . . ?
O84 Ti29 O64 79.9(3) . . ?
O84 Ti29 O93 89.2(3) . . ?
O88 Ti29 O64 89.2(3) . . ?
O88 Ti29 O84 164.0(3) . . ?
O88 Ti29 O93 76.5(3) . . ?
O93 Ti29 O64 74.1(2) . . ?
O102 Ti29 O64 165.3(3) . . ?
O102 Ti29 O79 103.2(3) . . ?
O102 Ti29 O84 90.4(3) . . ?
O102 Ti29 O88 97.8(3) . . ?
O102 Ti29 O93 94.9(3) . . ?
O72 Ti30 O63 76.6(2) . . ?
O83 Ti30 O63 86.0(3) . . ?
O83 Ti30 O72 76.5(3) . . ?
O83 Ti30 O85 159.1(3) . . ?
O85 Ti30 O63 81.0(3) . . ?
O85 Ti30 O72 84.6(3) . . ?
O96 Ti30 O63 90.5(3) . . ?
O96 Ti30 O72 166.8(3) . . ?
O96 Ti30 O83 99.9(3) . . ?
O96 Ti30 O85 96.5(3) . . ?
O101 Ti30 O63 166.2(3) . . ?
O101 Ti30 O72 94.3(3) . . ?
O101 Ti30 O83 102.1(3) . . ?
O101 Ti30 O85 87.9(3) . . ?
O101 Ti30 O96 98.9(3) . . ?
O80 Ti31 O93 82.5(3) . . ?
O80 Ti31 O94 81.5(3) . . ?
O88 Ti31 O80 115.8(3) . . ?
O88 Ti31 O93 83.8(3) . . ?
O88 Ti31 O94 81.6(3) . . ?
O93 Ti31 O94 150.9(3) . . ?
O111 Ti31 O80 120.2(3) . . ?
O111 Ti31 O88 123.9(3) . . ?
O111 Ti31 O93 105.5(4) . . ?
O111 Ti31 O94 103.5(4) . . ?
O83 Ti32 O105 79.1(3) . . ?
O83 Ti32 O108 164.1(3) . . ?
O105 Ti32 O108 85.1(3) . . ?
O107 Ti32 O83 99.5(3) . . ?
O107 Ti32 O105 121.1(4) . . ?
O107 Ti32 O108 87.1(4) . . ?
O110 Ti32 O83 99.8(4) . . ?
O110 Ti32 O105 123.3(4) . . ?
O110 Ti32 O107 115.1(4) . . ?
O110 Ti32 O108 90.2(4) . . ?
Ti18 O58 Ti17 101.4(2) . . ?
Ti18 O58 Ti21 149.5(3) . . ?
Ti21 O58 Ti17 97.8(3) . . ?
Ti22 O58 Ti17 97.2(2) . . ?
Ti22 O58 Ti18 100.0(3) . . ?
Ti22 O58 Ti21 100.8(3) . . ?
Cu6 O59 Ti19 117.3(3) . . ?
Cu6 O59 Ti20 123.4(3) . . ?
Ti20 O59 Ti19 102.7(3) . . ?
Ti17 O60 Ti18 104.7(2) . . ?
Cu6 O60 Ti17 117.4(3) . . ?
Cu6 O60 Ti18 122.8(3) . . ?
C72 O61 Ti17 127.2(6) . . ?
Ti17 O62 Ti21 101.7(3) . . ?
C74 O62 Ti17 130.0(5) . . ?
C74 O62 Ti21 127.6(5) . . ?
Ti19 O63 Ti30 104.2(3) . . ?
C80 O63 Ti19 130.0(6) . . ?
C80 O63 Ti30 125.5(6) . . ?
Cu6 O64 Ti24 126.6(3) . . ?
Cu6 O64 Ti29 122.7(3) . . ?
Ti24 O64 Ti29 99.4(3) . . ?
Cu6 O65 Ti23 121.4(3) . . ?
Cu6 O65 Ti26 121.7(3) . . ?
Cu6 O65 Ti27 122.8(3) . . ?
Ti23 O65 Ti26 94.5(2) . . ?
Ti23 O65 Ti27 94.6(3) . . ?
Ti27 O65 Ti26 94.6(2) . . ?
Ti22 O66 Ti17 105.0(3) . . ?
Ti22 O66 Ti23 112.2(3) . . ?
Ti23 O66 Ti17 135.2(3) . . ?
Ti17 O67 Ti20 151.5(4) . . ?
Ti19 O68 Ti27 137.1(4) . . ?
Ti25 O68 Ti19 107.9(3) . . ?
Ti25 O68 Ti27 107.7(3) . . ?
C78 O69 Ti18 143.7(7) . . ?
Ti23 O70 Ti20 145.3(3) . . ?
Ti23 O70 Ti25 109.7(3) . . ?
Ti25 O70 Ti20 102.1(3) . . ?
C71 O71 Ti18 130.8(7) . . ?
Ti20 O72 Ti19 101.5(3) . . ?
Ti20 O72 Ti25 99.7(3) . . ?
Ti20 O72 Ti30 150.5(4) . . ?
Ti25 O72 Ti19 96.0(3) . . ?
Ti25 O72 Ti30 100.8(3) . . ?
Ti30 O72 Ti19 97.2(2) . . ?
C75 O73 Ti19 130.1(7) . . ?
C72 O74 Ti21 133.2(6) . . ?
Ti19 O75 Ti24 148.3(4) . . ?
Ti22 O76 Ti18 101.2(3) . . ?
Ti26 O76 Ti18 144.8(3) . . ?
Ti26 O76 Ti22 110.0(3) . . ?
Ti21 O77 Ti22 105.4(3) . . ?
Ti28 O77 Ti21 152.9(3) . . ?
Ti28 O77 Ti22 100.0(3) . . ?
C71 O78 Ti22 129.3(6) . . ?
Ti18 O79 Ti29 153.1(4) . . ?
Ti27 O80 Ti24 144.8(4) . . ?
Ti31 O80 Ti24 98.7(3) . . ?
Ti31 O80 Ti27 99.9(3) . . ?
C98 O81 Ti24 151.2(8) . . ?
C81 O82 Ti21 137.8(7) . . ?
Ti30 O83 Ti25 108.2(3) . . ?
Ti32 O83 Ti25 100.4(3) . . ?
Ti32 O83 Ti30 151.4(3) . . ?
C73 O84 Ti29 131.1(7) . . ?
C75 O85 Ti30 134.0(7) . . ?
C119 O86 Ti20 161.6(12) . . ?
C141 O86 Ti20 135.6(12) . . ?
C73 O87 Ti24 131.9(7) . . ?
Ti26 O88 Ti29 139.5(4) . . ?
Ti31 O88 Ti26 101.8(4) . . ?
Ti31 O88 Ti29 101.7(3) . . ?
Ti22 O89 Cu4 115.2(3) . . ?
Ti28 O89 Cu4 132.7(4) . . ?
Ti28 O89 Ti22 106.0(3) . . ?
C88 O90 Ti21 143.6(7) . . ?
Cu4 O91 Ti22 94.3(2) . . ?
Cu4 O91 Ti23 116.9(4) . . ?
Cu4 O91 Ti26 128.8(4) . . ?
Ti23 O91 Ti22 94.2(3) . . ?
Ti26 O91 Ti22 90.2(3) . . ?
Ti26 O91 Ti23 113.5(3) . . ?
C116 O92 Ti23 169.9(7) . . ?
Ti24 O93 Ti29 106.2(3) . . ?
Ti31 O93 Ti24 99.2(3) . . ?
Ti31 O93 Ti29 97.6(3) . . ?
Ti26 O94 Ti31 97.2(3) . . ?
Ti27 O94 Ti26 112.2(3) . . ?
Ti27 O94 Ti31 97.6(3) . . ?
Cu5 O95 Ti23 135.4(4) . . ?
Cu5 O95 Ti25 96.6(3) . . ?
Ti23 O95 Ti25 93.8(3) . . ?
Ti27 O95 Cu5 110.0(3) . . ?
Ti27 O95 Ti23 112.3(3) . . ?
Ti27 O95 Ti25 94.5(3) . . ?
C112 O96 Ti30 139.9(8) . . ?
C76 O97 Ti20 127.9(8) . . ?
C86 O98 Ti27 144.8(8) . . ?
C115 O99 Ti28 137.5(9) . . ?
C150 O99 Ti28 135(3) . . ?
C76 O100 Ti25 128.3(7) . . ?
C105 O101 Ti30 153.5(8) . . ?
C104 O102 Ti29 148.6(6) . . ?
C97 O103 Ti28 150.0(8) . . ?
C84 O104 Ti28 143.0(8) . . ?
Ti25 O105 Cu5 114.6(4) . . ?
Ti32 O105 Cu5 133.3(4) . . ?
Ti32 O105 Ti25 104.9(4) . . ?
C136 O106 Ti26 164.5(16) . . ?
C144 O106 Ti26 131.8(13) . . ?
C99 O107 Ti32 139.4(8) . . ?
C95 O108 Ti32 142.4(7) . . ?
C95 O109 Cu5 128.6(8) . . ?
C133 O110 Ti32 143.4(14) . . ?
C147 O110 Ti32 147.1(15) . . ?
C131 O111 Ti31 159.3(13) . . ?
C143 O111 Ti31 152.7(15) . . ?
C84 O112 Cu4 127.1(8) . . ?
C123 O113 Cu4 126.8(11) . . ?
C123 O114 Cu5 122.9(10) . . ?
O71 C71 C77 116.6(10) . . ?
O78 C71 O71 123.8(9) . . ?
O78 C71 C77 119.5(10) . . ?
O61 C72 C92 117.0(9) . . ?
O74 C72 O61 125.0(10) . . ?
O74 C72 C92 118.0(8) . . ?
O84 C73 C82 116.5(9) . . ?
O87 C73 O84 123.8(11) . . ?
O87 C73 C82 119.6(9) . . ?
O62 C74 C94 110.0(9) . . ?
O62 C74 C96 110.2(10) . . ?
C96 C74 C94 112.7(10) . . ?
O73 C75 C85 117.9(10) . . ?
O85 C75 O73 122.3(10) . . ?
O85 C75 C85 119.8(10) . . ?
O97 C76 O100 125.3(11) . . ?
O97 C76 C93 116.6(12) . . ?
O100 C76 C93 118.1(12) . . ?
O69 C78 C90 107.9(8) . . ?
O69 C78 C102 109.2(9) . . ?
C102 C78 C90 113.5(10) . . ?
O63 C80 C83 110.4(8) . . ?
O63 C80 C89 108.3(9) . . ?
C89 C80 C83 112.6(10) . . ?
O82 C81 C79 109.4(8) . . ?
O82 C81 C87 108.8(10) . . ?
C79 C81 C87 113.0(9) . . ?
O104 C84 O112 126.0(11) . . ?
O104 C84 C91 118.9(11) . . ?
O112 C84 C91 115.0(12) . . ?
O98 C86 C100 108.4(11) . . ?
O98 C86 C110 110.8(10) . . ?
C110 C86 C100 112.1(10) . . ?
O90 C88 C103 109.1(10) . . ?
O90 C88 C114 108.5(9) . . ?
C103 C88 C114 114.8(11) . . ?
O108 C95 O109 124.8(11) . . ?
O108 C95 C111 117.6(11) . . ?
O109 C95 C111 117.6(12) . . ?
O103 C97 C126 110.1(12) . . ?
O103 C97 C129 106.0(12) . . ?
C126 C97 C129 112.6(12) . . ?
O81 C98 C125 110.6(11) . . ?
O81 C98 C127 112.3(11) . . ?
C127 C98 C125 115.7(12) . . ?
O107 C99 C101 110.0(10) . . ?
O107 C99 C107 110.2(12) . . ?
C101 C99 C107 113.9(10) . . ?
O102 C104 C118 109.1(11) . . ?
O102 C104 C120 109.2(13) . . ?
C120 C104 C118 112.5(11) . . ?
O101 C105 C106 111.3(11) . . ?
O101 C105 C108 108.1(12) . . ?
C106 C105 C108 113.5(12) . . ?
O96 C112 C139 109.3(13) . . ?
O96 C112 C140 104.4(13) . . ?
C139 C112 C140 98.1(14) . . ?
O99 C115 C121 111.3(14) . . ?
O99 C115 C134 102.2(14) . . ?
C121 C115 C134 111.4(15) . . ?
O92 C116 C113 106.5(11) . . ?
O92 C116 C117 112.1(10) . . ?
C113 C116 C117 115.2(13) . . ?
O86 C119 C122 113.0(17) . . ?
O86 C119 C128 112.8(19) . . ?
C122 C119 C128 115.9(18) . . ?
O113 C123 C130 113.5(12) . . ?
O114 C123 O113 120.4(16) . . ?
O114 C123 C130 126.1(16) . . ?
O111 C131 C132 105.9(18) . . ?
C109 C131 O111 108.7(18) . . ?
C109 C131 C132 122(2) . . ?
O110 C133 C138 113(2) . . ?
O110 C133 C149 104(2) . . ?
C138 C133 C149 112(3) . . ?
O106 C136 C135 116.7(18) . . ?
O106 C136 C137 109(2) . . ?
C135 C136 C137 132(2) . . ?
C122 C141 O86 109.0(18) . . ?
C128 C141 O86 111.3(19) . . ?
C128 C141 C122 128(2) . . ?
O13 C142 C47 102.9(16) . . ?
O13 C142 C48 109.2(17) . . ?
C48 C142 C47 107.7(15) . . ?
O111 C143 C109 100.9(19) . . ?
O111 C143 C132 104.9(17) . . ?
C132 C143 C109 114.5(19) . . ?
O106 C144 C135 87.1(17) . . ?
C137 C144 O106 102.1(18) . . ?
C137 C144 C135 113(2) . . ?
O47 C146 C64 105(2) . . ?
O47 C146 C66 106(2) . . ?
C64 C146 C66 110.6(15) . . ?
O110 C147 C124 107(3) . . ?
O110 C147 C148 108(2) . . ?
C124 C147 C148 109(3) . . ?
C121 C150 O99 105(5) . . ?
C121 C150 C134 109(5) . . ?
C134 C150 O99 97(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 76.7 0.0 ?
2 0.093 0.175 0.656 45.5 0.0 ?
3 -0.081 0.231 0.521 25.3 0.0 ?
4 -0.081 0.269 0.021 25.3 0.0 ?
5 0.093 0.325 0.156 45.5 0.0 ?
6 0.000 0.500 0.500 76.7 0.0 ?
7 -0.093 0.675 0.844 45.5 0.0 ?
8 0.081 0.731 0.979 25.3 0.0 ?
9 0.081 0.769 0.479 25.3 0.0 ?
10 -0.093 0.825 0.344 45.5 0.0 ?
11 0.166 0.223 0.491 11.3 0.0 ?
12 0.166 0.277 -0.009 11.3 0.0 ?
13 0.500 0.000 0.500 244.9 42.2 ?
14 0.500 0.500 0.000 244.9 42.2 ?
15 0.249 0.020 0.877 10.9 0.1 ?
16 0.249 0.480 0.377 10.9 0.1 ?
17 0.377 0.234 0.052 30.6 2.8 ?
18 0.377 0.266 0.552 30.6 2.8 ?
19 0.389 0.606 0.244 8.2 0.0 ?
20 0.389 0.894 0.744 8.2 0.0 ?
21 0.467 0.639 0.078 10.7 0.3 ?
22 0.467 0.861 0.578 10.7 0.4 ?
23 0.533 0.139 0.422 10.7 0.0 ?
24 0.533 0.361 0.922 10.7 0.0 ?
25 0.623 0.734 0.448 30.6 1.9 ?
26 0.623 0.766 0.948 30.6 2.0 ?
27 0.611 0.106 0.256 8.2 0.0 ?
28 0.611 0.394 0.756 8.2 0.0 ?
29 0.751 0.520 0.623 10.9 0.2 ?
30 0.751 0.980 0.123 10.9 0.2 ?
31 0.834 0.723 0.009 11.3 0.0 ?
32 0.834 0.777 0.509 11.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.400
_oxdiff_exptl_absorpt_empirical_full_min 0.603
# start Validation Reply Form
_vrf_THETM01_PTC-369             
;
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5715
RESPONSE: We made several attempts to obtain better quality data for 
this structure however, due to disorder, twin crystal etc. the sine(theta_max)/wavelength
 is low. We are confidant the structural characterization is valid.
;
_vrf_PLAT341_PTC-369             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01803 Ang.  
RESPONSE: These alerts are generated because there is a large
amount of disorder in the structure.
;
# end Validation Reply Form
