# 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-331
_database_code_depnum_ccdc_archive 'CCDC 2211330'
loop_
_audit_author_name
_audit_author_address
'Xiao-Xue Liu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-12-22 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2022-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H48 Cu4 O16 Ti4, 4(C6 H6 O), 0.5[C6H5OH], 1[C6H5OH]'
_chemical_formula_sum            'C105 H81 Cu4 O21.50 Ti4'
_chemical_formula_weight         2132.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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                   15.0478(2)
_cell_length_b                   27.1305(2)
_cell_length_c                   21.1066(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.8060(10)
_cell_angle_gamma                90
_cell_volume                     8606.53(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31700
_cell_measurement_temperature    100.00(18)
_cell_measurement_theta_max      75.1070
_cell_measurement_theta_min      2.5810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4348
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49506
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.654
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -130.00  47.00   1.00    1.46    --  -41.54   0.00  60.00  177
  2  ω     27.00  98.00   1.00    1.46    --   41.54-125.00 -60.00   71
  3  ω     27.00  98.00   1.00    1.46    --   41.54-125.00-180.00   71
  4  ω    104.00 178.00   1.00   10.00    --  108.23 111.00  30.00   74
  5  ω    103.00 178.00   1.00   10.00    --  108.23  77.00  60.00   75
  6  ω     32.00 141.00   1.00   10.00    --  108.23 -77.00  90.00  109
  7  ω     26.00 106.00   1.00   10.00    --  108.23 -94.00   0.00   80
  8  ω     61.00 146.00   1.00   10.00    --  108.23 178.00  90.00   85
  9  ω    103.00 172.00   1.00   10.00    --  108.23  77.00  90.00   69
 10  ω    149.00 178.00   1.00   10.00    --  108.23 111.00-180.00   29
 11  ω     81.00 177.00   1.00   10.00    --  108.23  61.00-150.00   96
 12  ω    135.00 170.00   1.00   10.00    --  108.23 111.00  60.00   35
 13  ω     60.00 107.00   1.00   10.00    --  108.23-111.00-180.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12820
_reflns_number_total             15149
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.845
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         15149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+19.0828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1382
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O19(H19), O20(H20A), O17(H17A), O18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C69(H69), C59(H59), C49(H49), C72(H72), C61(H61), C6(H6), C64(H64),
 C14(H14), C70(H70), C26(H26), C35(H35), C38(H38), C47(H47), C73(H73), C23(H23),
  C77(H77), C71(H71), C41(H41), C12(H12), C92(H92), C3(H3), C29(H29), C10(H10),
 C58(H58), C65(H65), C52(H52), C50(H50), C20(H20), C27(H27), C66(H66), C28(H28),
  C32(H32), C57(H57), C56(H56), C34(H34), C93(H93), C11(H11), C39(H39),
 C46(H46), C33(H33), C17(H17), C45(H45), C16(H16), C76(H76), C44(H44), C21(H21),
  C15(H15), C22(H22), C51(H51), C5(H5), C40(H40), C96(H96), C4(H4), C74(H74),
 C75(H75), C94(H94), C95(H95), C80(H80), C86(H86), C84(H84), C90(H90), C83(H83),
  C87(H87), C89(H89), C88(H88), C81(H81), C82(H82)
;
_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
Cu3 Cu 0.33615(3) 0.85228(2) 0.51295(2) 0.02387(13) Uani 1 1 d . . . . .
Cu4 Cu 0.68177(4) 0.84588(2) 0.66392(3) 0.02638(13) Uani 1 1 d . . . . .
Cu2 Cu 0.40968(4) 0.68691(2) 0.69556(3) 0.02743(13) Uani 1 1 d . . . . .
Cu1 Cu 0.61039(4) 0.69789(2) 0.45828(3) 0.02845(14) Uani 1 1 d . . . . .
Ti4 Ti 0.45946(4) 0.80766(2) 0.64778(3) 0.01736(13) Uani 1 1 d . . . . .
Ti3 Ti 0.55880(4) 0.81330(2) 0.52307(3) 0.01733(13) Uani 1 1 d . . . . .
Ti1 Ti 0.41927(4) 0.73207(2) 0.53882(3) 0.01858(13) Uani 1 1 d . . . . .
Ti2 Ti 0.59766(4) 0.72826(2) 0.61942(3) 0.01889(13) Uani 1 1 d . . . . .
O5 O 0.55210(16) 0.73853(8) 0.52803(10) 0.0194(5) Uani 1 1 d . . . . .
O6 O 0.46555(16) 0.73411(8) 0.63195(11) 0.0199(5) Uani 1 1 d . . . . .
O10 O 0.58469(15) 0.80261(8) 0.61766(11) 0.0185(5) Uani 1 1 d . . . . .
O4 O 0.43371(15) 0.80542(8) 0.55186(11) 0.0184(5) Uani 1 1 d . . . . .
O13 O 0.57169(16) 0.88130(8) 0.53701(11) 0.0209(5) Uani 1 1 d . . . . .
O3 O 0.40048(17) 0.73087(8) 0.45016(11) 0.0233(5) Uani 1 1 d . . . . .
O16 O 0.34131(16) 0.79992(9) 0.67553(12) 0.0246(5) Uani 1 1 d . . . . .
O8 O 0.71976(16) 0.73653(9) 0.60659(12) 0.0242(5) Uani 1 1 d . . . . .
O15 O 0.44666(16) 0.87601(8) 0.64344(11) 0.0218(5) Uani 1 1 d . . . . .
O11 O 0.67713(16) 0.80774(8) 0.49369(12) 0.0231(5) Uani 1 1 d . . . . .
O2 O 0.29642(17) 0.73828(9) 0.55136(12) 0.0255(5) Uani 1 1 d . . . . .
O14 O 0.50845(17) 0.80826(8) 0.73111(11) 0.0246(5) Uani 1 1 d . . . . .
O12 O 0.50972(16) 0.82156(8) 0.44040(11) 0.0231(5) Uani 1 1 d . . . . .
O7 O 0.60495(17) 0.65897(8) 0.60438(12) 0.0254(5) Uani 1 1 d . . . . .
O9 O 0.61780(17) 0.71890(9) 0.70687(11) 0.0243(5) Uani 1 1 d . . . . .
O1 O 0.41362(17) 0.66345(9) 0.54580(12) 0.0257(5) Uani 1 1 d . . . . .
O19 O 0.7779(2) 0.88442(10) 0.44160(15) 0.0393(7) Uani 1 1 d . . . . .
H19 H 0.744451 0.862495 0.455438 0.059 Uiso 1 1 d R U . . .
O20 O 0.2487(2) 0.87513(11) 0.74060(14) 0.0416(7) Uani 1 1 d . . . . .
H20A H 0.282746 0.854367 0.724994 0.062 Uiso 1 1 d R U . . .
C67 C 0.4604(2) 0.95043(12) 0.58696(16) 0.0230(7) Uani 1 1 d . . . . .
C9 C 0.3924(3) 0.88003(13) 0.42427(17) 0.0259(7) Uani 1 1 d . . . . .
H9 H 0.416986 0.900866 0.456782 0.031 Uiso 1 1 calc R U . . .
C62 C 0.6095(2) 0.91204(12) 0.57995(17) 0.0233(7) Uani 1 1 d . . . . .
C63 C 0.5566(2) 0.94962(12) 0.60562(17) 0.0242(7) Uani 1 1 d . . . . .
C1 C 0.4471(3) 0.72187(13) 0.39899(17) 0.0265(8) Uani 1 1 d . . . . .
C54 C 0.7271(2) 0.77188(12) 0.46940(18) 0.0256(7) Uani 1 1 d . . . . .
C7 C 0.3984(3) 0.80430(13) 0.36112(17) 0.0277(8) Uani 1 1 d . . . . .
C69 C 0.3177(2) 0.90784(13) 0.58764(17) 0.0242(7) Uani 1 1 d . . . . .
H69 H 0.282814 0.880700 0.600272 0.029 Uiso 1 1 calc R U . . .
C68 C 0.4082(2) 0.91049(12) 0.60593(16) 0.0227(7) Uani 1 1 d . . . . .
C2 C 0.4453(3) 0.75774(14) 0.35014(17) 0.0291(8) Uani 1 1 d . . . . .
C59 C 0.7966(3) 0.79530(13) 0.67355(19) 0.0286(8) Uani 1 1 d . . . . .
H59 H 0.764774 0.785635 0.709304 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6072(3) 0.63039(12) 0.55236(18) 0.0263(8) Uani 1 1 d . . . . .
C60 C 0.7801(2) 0.77227(12) 0.61440(19) 0.0262(7) Uani 1 1 d . . . . .
C49 C 0.7012(3) 0.74867(14) 0.41145(18) 0.0299(8) Uani 1 1 d . . . . .
H49 H 0.646486 0.756950 0.389662 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2366(2) 0.77490(13) 0.54928(18) 0.0254(7) Uani 1 1 d . . . . .
O17 O 0.7117(3) 0.59316(15) 0.6827(2) 0.0628(10) Uani 1 1 d . . . . .
H17A H 0.684137 0.613282 0.658707 0.094 Uiso 1 1 d R U . . .
C36 C 0.2914(2) 0.76177(13) 0.69427(17) 0.0255(7) Uani 1 1 d . . . . .
C8 C 0.4341(2) 0.83541(13) 0.41022(16) 0.0239(7) Uani 1 1 d . . . . .
C72 C 0.4191(2) 0.98795(12) 0.55186(17) 0.0247(7) Uani 1 1 d . . . . .
H72 H 0.453038 1.015953 0.540906 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4096(3) 0.62889(13) 0.59078(17) 0.0270(8) Uani 1 1 d . . . . .
C61 C 0.7005(2) 0.90832(13) 0.59776(18) 0.0260(7) Uani 1 1 d . . . . .
H61 H 0.735309 0.882467 0.581490 0.031 Uiso 1 1 calc R U . . .
C37 C 0.5846(3) 0.81987(13) 0.76232(16) 0.0250(7) Uani 1 1 d . . . . .
C19 C 0.4718(3) 0.59008(12) 0.58983(18) 0.0278(8) Uani 1 1 d . . . . .
C6 C 0.4948(3) 0.67774(14) 0.39316(18) 0.0308(8) Uani 1 1 d . . . . .
H6 H 0.494898 0.653616 0.425785 0.037 Uiso 1 1 calc R U . . .
C55 C 0.8298(2) 0.78544(13) 0.56192(19) 0.0288(8) Uani 1 1 d . . . . .
C64 C 0.5980(3) 0.98338(13) 0.64642(19) 0.0290(8) Uani 1 1 d . . . . .
H64 H 0.563704 1.009476 0.662679 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2105(3) 0.75278(14) 0.66067(18) 0.0286(8) Uani 1 1 d . . . . .
C43 C 0.5759(3) 0.73716(14) 0.81056(17) 0.0297(8) Uani 1 1 d . . . . .
C14 C 0.6753(3) 0.63565(13) 0.50971(18) 0.0290(8) Uani 1 1 d . . . . .
H14 H 0.719080 0.660605 0.516110 0.035 Uiso 1 1 calc R U . . .
C70 C 0.2788(3) 0.94603(13) 0.55016(18) 0.0278(8) Uani 1 1 d . . . . .
H70 H 0.217530 0.944454 0.537180 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2206(2) 0.80318(13) 0.49405(18) 0.0270(8) Uani 1 1 d . . . . .
H26 H 0.252485 0.796947 0.457130 0.032 Uiso 1 1 calc R U . . .
C35 C 0.3176(3) 0.73353(14) 0.74784(18) 0.0303(8) Uani 1 1 d . . . . .
H35 H 0.372148 0.740168 0.770798 0.036 Uiso 1 1 calc R U . . .
C48 C 0.5720(3) 0.70569(13) 0.75703(17) 0.0274(8) Uani 1 1 d . . . . .
C38 C 0.6245(3) 0.86642(13) 0.75466(18) 0.0295(8) Uani 1 1 d . . . . .
H38 H 0.598582 0.889819 0.725829 0.035 Uiso 1 1 calc R U . . .
C30 C 0.1883(2) 0.78352(14) 0.60374(19) 0.0274(8) Uani 1 1 d . . . . .
C47 C 0.5254(3) 0.66100(14) 0.75755(18) 0.0293(8) Uani 1 1 d . . . . .
H47 H 0.524278 0.639604 0.721885 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5416(3) 0.59328(12) 0.54322(18) 0.0287(8) Uani 1 1 d . . . . .
C73 C 0.6478(3) 0.89736(14) 0.37229(19) 0.0311(8) Uani 1 1 d . . . . .
H73 H 0.616848 0.871619 0.392357 0.037 Uiso 1 1 calc R U . . .
C78 C 0.7345(3) 0.90881(13) 0.39161(18) 0.0295(8) Uani 1 1 d . . . . .
C53 C 0.8085(3) 0.76028(13) 0.50090(19) 0.0292(8) Uani 1 1 d . . . . .
C42 C 0.6227(3) 0.78499(14) 0.80566(17) 0.0289(8) Uani 1 1 d . . . . .
C23 C 0.3432(3) 0.62984(13) 0.63495(18) 0.0299(8) Uani 1 1 d . . . . .
H23 H 0.301694 0.656223 0.635479 0.036 Uiso 1 1 calc R U . . .
C91 C 0.2961(3) 0.90410(14) 0.78219(19) 0.0339(9) Uani 1 1 d . . . . .
C77 C 0.7808(3) 0.94547(14) 0.3618(2) 0.0345(9) Uani 1 1 d . . . . .
H77 H 0.841082 0.952111 0.374312 0.041 Uiso 1 1 calc R U . . .
C71 C 0.3297(3) 0.98578(13) 0.53226(18) 0.0286(8) Uani 1 1 d . . . . .
H71 H 0.303702 1.011331 0.506784 0.034 Uiso 1 1 calc R U . . .
C41 C 0.7005(3) 0.79785(15) 0.84023(19) 0.0366(9) Uani 1 1 d . . . . .
H41 H 0.726531 0.775035 0.869826 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3213(3) 0.81969(15) 0.32737(19) 0.0331(9) Uani 1 1 d . . . . .
H12 H 0.297374 0.799879 0.293560 0.040 Uiso 1 1 calc R U . . .
C92 C 0.2514(3) 0.94115(14) 0.8124(2) 0.0370(9) Uani 1 1 d . . . . .
H92 H 0.189552 0.945852 0.803363 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4925(3) 0.74809(15) 0.29637(18) 0.0358(9) Uani 1 1 d . . . . .
H3 H 0.491631 0.771562 0.262948 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1261(3) 0.82113(15) 0.6022(2) 0.0337(9) Uani 1 1 d . . . . .
H29 H 0.093089 0.827305 0.638585 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3141(3) 0.89366(14) 0.38994(19) 0.0330(8) Uani 1 1 d . . . . .
H10 H 0.285234 0.923727 0.399402 0.040 Uiso 1 1 calc R U . . .
C58 C 0.8608(3) 0.83279(15) 0.6788(2) 0.0349(9) Uani 1 1 d . . . . .
H58 H 0.872198 0.848645 0.718535 0.042 Uiso 1 1 calc R U . . .
C65 C 0.6880(3) 0.98045(14) 0.6645(2) 0.0356(9) Uani 1 1 d . . . . .
H65 H 0.714091 1.003755 0.693351 0.043 Uiso 1 1 calc R U . . .
C52 C 0.8638(3) 0.72575(15) 0.4746(2) 0.0359(9) Uani 1 1 d . . . . .
H52 H 0.919782 0.718338 0.495130 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7579(3) 0.71311(15) 0.3866(2) 0.0371(9) Uani 1 1 d . . . . .
H50 H 0.741070 0.696848 0.348029 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4648(3) 0.55201(14) 0.63269(19) 0.0331(9) Uani 1 1 d . . . . .
H20 H 0.505038 0.525083 0.631666 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1569(3) 0.84061(14) 0.49457(19) 0.0312(8) Uani 1 1 d . . . . .
H27 H 0.144995 0.859770 0.457438 0.037 Uiso 1 1 calc R U . . .
C66 C 0.7395(3) 0.94312(14) 0.6398(2) 0.0337(9) Uani 1 1 d . . . . .
H66 H 0.801151 0.941162 0.651461 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1110(2) 0.85016(15) 0.5482(2) 0.0344(9) Uani 1 1 d . . . . .
H28 H 0.069243 0.876414 0.548328 0.041 Uiso 1 1 calc R U . . .
C32 C 0.1567(3) 0.71502(15) 0.6808(2) 0.0354(9) Uani 1 1 d . . . . .
H32 H 0.101428 0.708739 0.658585 0.043 Uiso 1 1 calc R U . . .
C57 C 0.9073(3) 0.84689(15) 0.6275(2) 0.0361(9) Uani 1 1 d . . . . .
H57 H 0.949398 0.872920 0.631548 0.043 Uiso 1 1 calc R U . . .
C56 C 0.8928(3) 0.82306(15) 0.5694(2) 0.0343(9) Uani 1 1 d . . . . .
H56 H 0.926286 0.832552 0.534361 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2616(3) 0.69526(15) 0.76694(19) 0.0352(9) Uani 1 1 d . . . . .
H34 H 0.278464 0.675815 0.802994 0.042 Uiso 1 1 calc R U . . .
C93 C 0.2966(3) 0.97143(15) 0.8558(2) 0.0398(10) Uani 1 1 d . . . . .
H93 H 0.265614 0.997176 0.875719 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2787(3) 0.86328(15) 0.34211(19) 0.0359(9) Uani 1 1 d . . . . .
H11 H 0.225158 0.872382 0.319397 0.043 Uiso 1 1 calc R U . . .
C39 C 0.7033(3) 0.87765(15) 0.7903(2) 0.0361(9) Uani 1 1 d . . . . .
H39 H 0.730899 0.908841 0.785762 0.043 Uiso 1 1 calc R U . . .
C46 C 0.4803(3) 0.64858(15) 0.8121(2) 0.0379(9) Uani 1 1 d . . . . .
H46 H 0.447889 0.618549 0.813009 0.046 Uiso 1 1 calc R U . . .
C33 C 0.1824(3) 0.68595(15) 0.7334(2) 0.0395(10) Uani 1 1 d . . . . .
H33 H 0.145259 0.659757 0.745926 0.047 Uiso 1 1 calc R U . . .
C17 C 0.5458(3) 0.56324(14) 0.4900(2) 0.0369(9) Uani 1 1 d . . . . .
H17 H 0.501325 0.538824 0.482179 0.044 Uiso 1 1 calc R U . . .
C45 C 0.4822(3) 0.67928(16) 0.8644(2) 0.0423(10) Uani 1 1 d . . . . .
H45 H 0.450266 0.670812 0.900567 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6139(3) 0.56818(15) 0.4476(2) 0.0397(10) Uani 1 1 d . . . . .
H16 H 0.615786 0.546893 0.412003 0.048 Uiso 1 1 calc R U . . .
C76 C 0.7384(3) 0.97223(15) 0.3139(2) 0.0368(9) Uani 1 1 d . . . . .
H76 H 0.769201 0.998314 0.294454 0.044 Uiso 1 1 calc R U . . .
C44 C 0.5315(3) 0.72286(15) 0.86354(19) 0.0373(9) Uani 1 1 d . . . . .
H44 H 0.534642 0.743214 0.900200 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3996(3) 0.55234(15) 0.6774(2) 0.0391(10) Uani 1 1 d . . . . .
H21 H 0.396749 0.526145 0.707135 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6780(3) 0.60370(14) 0.4575(2) 0.0365(9) Uani 1 1 d . . . . .
H15 H 0.724494 0.606688 0.428829 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3394(3) 0.59058(15) 0.6787(2) 0.0364(9) Uani 1 1 d . . . . .
H22 H 0.295006 0.590526 0.709259 0.044 Uiso 1 1 calc R U . . .
C51 C 0.8377(3) 0.70170(15) 0.4180(2) 0.0398(10) Uani 1 1 d . . . . .
H51 H 0.875268 0.677374 0.401062 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5424(3) 0.66976(15) 0.3385(2) 0.0372(9) Uani 1 1 d . . . . .
H5 H 0.575725 0.640315 0.334232 0.045 Uiso 1 1 calc R U . . .
C40 C 0.7407(3) 0.84309(16) 0.8324(2) 0.0411(10) Uani 1 1 d . . . . .
H40 H 0.794391 0.850666 0.855883 0.049 Uiso 1 1 calc R U . . .
C96 C 0.3868(3) 0.89708(17) 0.7963(2) 0.0417(10) Uani 1 1 d . . . . .
H96 H 0.418105 0.871683 0.775872 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5407(3) 0.70482(16) 0.2907(2) 0.0421(10) Uani 1 1 d . . . . .
H4 H 0.572778 0.699200 0.253695 0.050 Uiso 1 1 calc R U . . .
C74 C 0.6067(3) 0.92416(15) 0.3231(2) 0.0357(9) Uani 1 1 d . . . . .
H74 H 0.547154 0.916747 0.309316 0.043 Uiso 1 1 calc R U . . .
C75 C 0.6520(3) 0.96169(16) 0.2938(2) 0.0397(10) Uani 1 1 d . . . . .
H75 H 0.623690 0.979972 0.260095 0.048 Uiso 1 1 calc R U . . .
C94 C 0.3855(3) 0.96477(18) 0.8703(2) 0.0473(11) Uani 1 1 d . . . . .
H94 H 0.415856 0.985479 0.900552 0.057 Uiso 1 1 calc R U . . .
C95 C 0.4310(3) 0.9275(2) 0.8405(2) 0.0507(12) Uani 1 1 d . . . . .
H95 H 0.492695 0.922708 0.850305 0.061 Uiso 1 1 calc R U . . .
C79 C 0.8032(4) 0.5980(2) 0.6738(2) 0.0512(12) Uani 1 1 d . . . . .
C80 C 0.8396(4) 0.6393(2) 0.6544(3) 0.0623(15) Uani 1 1 d . . . . .
H80 H 0.802048 0.667245 0.648187 0.075 Uiso 1 1 calc R U . . .
O18 O 0.6571(4) 0.4948(2) 0.6871(3) 0.1072(18) Uani 1 1 d . . . . .
H18 H 0.670481 0.524899 0.688084 0.161 Uiso 1 1 d R U . . .
C85 C 0.5972(4) 0.4850(2) 0.7320(3) 0.0588(14) Uani 1 1 d . . . . .
C86 C 0.5501(4) 0.4421(2) 0.7271(3) 0.0588(14) Uani 1 1 d . . . . .
H86 H 0.561266 0.419134 0.694371 0.071 Uiso 1 1 calc R U . . .
C84 C 0.8569(4) 0.5585(3) 0.6871(3) 0.0685(17) Uani 1 1 d . . . . .
H84 H 0.832332 0.528533 0.701741 0.082 Uiso 1 1 calc R U . . .
C90 C 0.5835(4) 0.5185(2) 0.7769(3) 0.0632(15) Uani 1 1 d . . . . .
H90 H 0.616667 0.548315 0.778491 0.076 Uiso 1 1 calc R U . . .
C83 C 0.9497(4) 0.5623(2) 0.6790(3) 0.0681(17) Uani 1 1 d . . . . .
H83 H 0.987069 0.535160 0.690183 0.082 Uiso 1 1 calc R U . . .
C87 C 0.4855(4) 0.4322(2) 0.7703(3) 0.0672(16) Uani 1 1 d . . . . .
H87 H 0.451990 0.402576 0.766707 0.081 Uiso 1 1 calc R U . . .
C89 C 0.5192(5) 0.5091(2) 0.8221(3) 0.0723(17) Uani 1 1 d . . . . .
H89 H 0.509789 0.532431 0.854692 0.087 Uiso 1 1 calc R U . . .
C88 C 0.4696(5) 0.4656(2) 0.8189(3) 0.0770(19) Uani 1 1 d . . . . .
H88 H 0.426238 0.458882 0.848976 0.092 Uiso 1 1 calc R U . . .
C81 C 0.9265(5) 0.6446(3) 0.6427(4) 0.092(2) Uani 1 1 d . . . . .
H81 H 0.948355 0.674619 0.626326 0.110 Uiso 1 1 calc R U . . .
C82 C 0.9859(5) 0.6031(3) 0.6560(4) 0.090(2) Uani 1 1 d . . . . .
H82 H 1.047609 0.604939 0.648668 0.108 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 O4 2.080(2) . ?
Cu3 C9 2.223(3) . ?
Cu3 C69 2.209(3) . ?
Cu3 C26 2.211(3) . ?
Cu4 O10 2.080(2) . ?
Cu4 C59 2.208(4) . ?
Cu4 C61 2.222(4) . ?
Cu4 C38 2.210(4) . ?
Cu2 O6 2.064(2) . ?
Cu2 C35 2.211(4) . ?
Cu2 C47 2.239(4) . ?
Cu2 C23 2.216(4) . ?
Cu1 O5 2.068(2) . ?
Cu1 C49 2.208(4) . ?
Cu1 C6 2.231(4) . ?
Cu1 C14 2.209(4) . ?
Ti4 Ti3 3.0937(8) . ?
Ti4 Ti1 3.1184(8) . ?
Ti4 Ti2 3.0732(8) . ?
Ti4 O6 2.026(2) . ?
Ti4 O10 2.023(2) . ?
Ti4 O4 2.043(2) . ?
Ti4 O16 1.911(2) . ?
Ti4 O15 1.866(2) . ?
Ti4 O14 1.874(2) . ?
Ti3 Ti1 3.0731(8) . ?
Ti3 Ti2 3.1118(8) . ?
Ti3 O5 2.034(2) . ?
Ti3 O10 2.036(2) . ?
Ti3 O4 2.017(2) . ?
Ti3 O13 1.877(2) . ?
Ti3 O11 1.920(2) . ?
Ti3 O12 1.875(2) . ?
Ti1 Ti2 3.1087(9) . ?
Ti1 O5 2.030(2) . ?
Ti1 O6 2.054(2) . ?
Ti1 O4 2.019(2) . ?
Ti1 O3 1.879(2) . ?
Ti1 O2 1.888(3) . ?
Ti1 O1 1.870(2) . ?
Ti2 O5 2.034(2) . ?
Ti2 O6 2.024(2) . ?
Ti2 O10 2.027(2) . ?
Ti2 O8 1.884(3) . ?
Ti2 O7 1.911(2) . ?
Ti2 O9 1.873(2) . ?
O13 C62 1.338(4) . ?
O3 C1 1.339(4) . ?
O16 C36 1.349(4) . ?
O8 C60 1.333(4) . ?
O15 C68 1.339(4) . ?
O11 C54 1.346(4) . ?
O2 C25 1.340(5) . ?
O14 C37 1.331(5) . ?
O12 C8 1.331(5) . ?
O7 C13 1.346(4) . ?
O9 C48 1.340(5) . ?
O1 C24 1.338(4) . ?
O19 H19 0.8404 . ?
O19 C78 1.382(5) . ?
O20 H20A 0.8399 . ?
O20 C91 1.355(5) . ?
C67 C63 1.482(5) . ?
C67 C68 1.408(5) . ?
C67 C72 1.388(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.402(5) . ?
C9 C10 1.402(6) . ?
C62 C63 1.417(5) . ?
C62 C61 1.406(5) . ?
C63 C64 1.384(5) . ?
C1 C2 1.417(5) . ?
C1 C6 1.405(6) . ?
C54 C49 1.413(6) . ?
C54 C53 1.401(6) . ?
C7 C2 1.471(6) . ?
C7 C8 1.421(5) . ?
C7 C12 1.396(6) . ?
C69 H69 0.9500 . ?
C69 C68 1.399(5) . ?
C69 C70 1.413(5) . ?
C2 C3 1.393(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.407(6) . ?
C59 C58 1.403(6) . ?
C13 C14 1.403(5) . ?
C13 C18 1.416(5) . ?
C60 C55 1.413(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.406(6) . ?
C25 C26 1.406(5) . ?
C25 C30 1.409(5) . ?
O17 H17A 0.8401 . ?
O17 C79 1.404(7) . ?
C36 C31 1.401(6) . ?
C36 C35 1.406(5) . ?
C72 H72 0.9500 . ?
C72 C71 1.389(5) . ?
C24 C19 1.410(6) . ?
C24 C23 1.400(6) . ?
C61 H61 0.9500 . ?
C61 C66 1.404(5) . ?
C37 C38 1.411(5) . ?
C37 C42 1.418(5) . ?
C19 C18 1.477(6) . ?
C19 C20 1.381(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.405(6) . ?
C55 C53 1.479(6) . ?
C55 C56 1.397(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(6) . ?
C31 C30 1.487(5) . ?
C31 C32 1.385(6) . ?
C43 C48 1.415(5) . ?
C43 C42 1.482(6) . ?
C43 C44 1.386(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.405(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.386(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.408(6) . ?
C48 C47 1.402(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.406(6) . ?
C30 C29 1.384(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.406(6) . ?
C18 C17 1.392(6) . ?
C73 H73 0.9500 . ?
C73 C78 1.384(6) . ?
C73 C74 1.388(6) . ?
C78 C77 1.383(6) . ?
C53 C52 1.387(6) . ?
C42 C41 1.393(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.413(5) . ?
C91 C92 1.382(6) . ?
C91 C96 1.397(7) . ?
C77 H77 0.9500 . ?
C77 C76 1.375(6) . ?
C71 H71 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.382(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.384(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.395(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(6) . ?
C58 H58 0.9500 . ?
C58 C57 1.373(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.391(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.401(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(6) . ?
C66 H66 0.9500 . ?
C28 H28 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.400(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.394(6) . ?
C56 H56 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.380(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.370(7) . ?
C11 H11 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.390(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.382(6) . ?
C33 H33 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.398(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.396(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.372(6) . ?
C76 H76 0.9500 . ?
C76 C75 1.379(7) . ?
C44 H44 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.379(6) . ?
C15 H15 0.9500 . ?
C22 H22 0.9500 . ?
C51 H51 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.386(6) . ?
C40 H40 0.9500 . ?
C96 H96 0.9500 . ?
C96 C95 1.389(7) . ?
C4 H4 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.387(6) . ?
C75 H75 0.9500 . ?
C94 H94 0.9500 . ?
C94 C95 1.390(7) . ?
C95 H95 0.9500 . ?
C79 C80 1.321(8) . ?
C79 C84 1.365(8) . ?
C80 H80 0.9500 . ?
C80 C81 1.350(9) . ?
O18 H18 0.8399 . ?
O18 C85 1.368(8) . ?
C85 C86 1.365(9) . ?
C85 C90 1.337(9) . ?
C86 H86 0.9500 . ?
C86 C87 1.390(9) . ?
C84 H84 0.9500 . ?
C84 C83 1.419(9) . ?
C90 H90 0.9500 . ?
C90 C89 1.415(9) . ?
C83 H83 0.9500 . ?
C83 C82 1.334(10) . ?
C87 H87 0.9500 . ?
C87 C88 1.399(10) . ?
C89 H89 0.9500 . ?
C89 C88 1.396(10) . ?
C88 H88 0.9500 . ?
C81 H81 0.9500 . ?
C81 C82 1.457(11) . ?
C82 H82 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu3 C9 104.41(12) . . ?
O4 Cu3 C69 104.26(11) . . ?
O4 Cu3 C26 103.68(12) . . ?
C69 Cu3 C9 115.86(13) . . ?
C69 Cu3 C26 114.51(14) . . ?
C26 Cu3 C9 112.37(14) . . ?
O10 Cu4 C59 102.76(12) . . ?
O10 Cu4 C61 104.06(11) . . ?
O10 Cu4 C38 104.75(12) . . ?
C59 Cu4 C61 114.15(15) . . ?
C59 Cu4 C38 114.42(14) . . ?
C38 Cu4 C61 114.78(14) . . ?
O6 Cu2 C35 104.78(12) . . ?
O6 Cu2 C47 104.18(12) . . ?
O6 Cu2 C23 104.18(12) . . ?
C35 Cu2 C47 112.11(15) . . ?
C35 Cu2 C23 114.29(16) . . ?
C23 Cu2 C47 115.74(15) . . ?
O5 Cu1 C49 106.22(12) . . ?
O5 Cu1 C6 102.95(13) . . ?
O5 Cu1 C14 104.49(12) . . ?
C49 Cu1 C6 110.97(15) . . ?
C49 Cu1 C14 115.39(15) . . ?
C14 Cu1 C6 115.33(14) . . ?
Ti3 Ti4 Ti1 59.297(18) . . ?
Ti2 Ti4 Ti3 60.608(19) . . ?
Ti2 Ti4 Ti1 60.269(19) . . ?
O6 Ti4 Ti3 83.15(7) . . ?
O6 Ti4 Ti1 40.48(7) . . ?
O6 Ti4 Ti2 40.63(7) . . ?
O6 Ti4 O4 79.36(9) . . ?
O10 Ti4 Ti3 40.50(7) . . ?
O10 Ti4 Ti1 82.75(6) . . ?
O10 Ti4 Ti2 40.68(6) . . ?
O10 Ti4 O6 80.28(9) . . ?
O10 Ti4 O4 79.69(9) . . ?
O4 Ti4 Ti3 40.06(7) . . ?
O4 Ti4 Ti1 39.58(6) . . ?
O4 Ti4 Ti2 83.31(7) . . ?
O16 Ti4 Ti3 139.63(8) . . ?
O16 Ti4 Ti1 90.23(8) . . ?
O16 Ti4 Ti2 129.15(8) . . ?
O16 Ti4 O6 89.58(10) . . ?
O16 Ti4 O10 169.80(10) . . ?
O16 Ti4 O4 99.57(10) . . ?
O15 Ti4 Ti3 87.83(7) . . ?
O15 Ti4 Ti1 126.98(8) . . ?
O15 Ti4 Ti2 139.13(8) . . ?
O15 Ti4 O6 167.42(10) . . ?
O15 Ti4 O10 98.48(10) . . ?
O15 Ti4 O4 88.10(10) . . ?
O15 Ti4 O16 91.65(11) . . ?
O15 Ti4 O14 94.14(10) . . ?
O14 Ti4 Ti3 127.88(8) . . ?
O14 Ti4 Ti1 138.70(8) . . ?
O14 Ti4 Ti2 87.14(8) . . ?
O14 Ti4 O6 98.31(10) . . ?
O14 Ti4 O10 88.04(10) . . ?
O14 Ti4 O4 167.72(11) . . ?
O14 Ti4 O16 92.44(11) . . ?
Ti4 Ti3 Ti2 59.371(18) . . ?
Ti1 Ti3 Ti4 60.752(19) . . ?
Ti1 Ti3 Ti2 60.344(19) . . ?
O5 Ti3 Ti4 83.09(7) . . ?
O5 Ti3 Ti1 40.84(7) . . ?
O5 Ti3 Ti2 40.11(7) . . ?
O5 Ti3 O10 79.35(9) . . ?
O10 Ti3 Ti4 40.18(7) . . ?
O10 Ti3 Ti1 83.73(6) . . ?
O10 Ti3 Ti2 39.90(6) . . ?
O4 Ti3 Ti4 40.69(7) . . ?
O4 Ti3 Ti1 40.45(6) . . ?
O4 Ti3 Ti2 82.70(7) . . ?
O4 Ti3 O5 80.19(9) . . ?
O4 Ti3 O10 79.99(9) . . ?
O13 Ti3 Ti4 88.04(7) . . ?
O13 Ti3 Ti1 138.93(8) . . ?
O13 Ti3 Ti2 127.71(8) . . ?
O13 Ti3 O5 167.78(10) . . ?
O13 Ti3 O10 88.45(10) . . ?
O13 Ti3 O4 98.49(10) . . ?
O13 Ti3 O11 92.14(10) . . ?
O11 Ti3 Ti4 139.94(8) . . ?
O11 Ti3 Ti1 128.90(7) . . ?
O11 Ti3 Ti2 90.31(7) . . ?
O11 Ti3 O5 89.28(10) . . ?
O11 Ti3 O10 99.76(10) . . ?
O11 Ti3 O4 169.34(10) . . ?
O12 Ti3 Ti4 127.81(8) . . ?
O12 Ti3 Ti1 86.92(7) . . ?
O12 Ti3 Ti2 138.57(8) . . ?
O12 Ti3 O5 98.56(10) . . ?
O12 Ti3 O10 167.82(10) . . ?
O12 Ti3 O4 87.83(10) . . ?
O12 Ti3 O13 93.52(10) . . ?
O12 Ti3 O11 92.18(11) . . ?
Ti3 Ti1 Ti4 59.951(18) . . ?
Ti3 Ti1 Ti2 60.446(19) . . ?
Ti2 Ti1 Ti4 59.145(18) . . ?
O5 Ti1 Ti4 82.50(6) . . ?
O5 Ti1 Ti3 40.92(6) . . ?
O5 Ti1 Ti2 40.16(6) . . ?
O5 Ti1 O6 79.36(9) . . ?
O6 Ti1 Ti4 39.82(6) . . ?
O6 Ti1 Ti3 83.26(6) . . ?
O6 Ti1 Ti2 39.99(7) . . ?
O4 Ti1 Ti4 40.15(6) . . ?
O4 Ti1 Ti3 40.40(7) . . ?
O4 Ti1 Ti2 82.75(7) . . ?
O4 Ti1 O5 80.23(9) . . ?
O4 Ti1 O6 79.27(9) . . ?
O3 Ti1 Ti4 139.47(7) . . ?
O3 Ti1 Ti3 88.57(7) . . ?
O3 Ti1 Ti2 128.92(8) . . ?
O3 Ti1 O5 89.47(10) . . ?
O3 Ti1 O6 168.83(11) . . ?
O3 Ti1 O4 99.37(10) . . ?
O3 Ti1 O2 92.32(11) . . ?
O2 Ti1 Ti4 89.64(8) . . ?
O2 Ti1 Ti3 129.06(8) . . ?
O2 Ti1 Ti2 138.72(8) . . ?
O2 Ti1 O5 169.80(10) . . ?
O2 Ti1 O6 98.74(10) . . ?
O2 Ti1 O4 89.57(10) . . ?
O1 Ti1 Ti4 127.20(8) . . ?
O1 Ti1 Ti3 139.16(9) . . ?
O1 Ti1 Ti2 88.00(8) . . ?
O1 Ti1 O5 98.26(11) . . ?
O1 Ti1 O6 88.05(10) . . ?
O1 Ti1 O4 167.30(10) . . ?
O1 Ti1 O3 93.21(10) . . ?
O1 Ti1 O2 91.67(11) . . ?
Ti4 Ti2 Ti3 60.021(18) . . ?
Ti4 Ti2 Ti1 60.586(19) . . ?
Ti1 Ti2 Ti3 59.211(18) . . ?
O5 Ti2 Ti4 83.62(7) . . ?
O5 Ti2 Ti3 40.10(6) . . ?
O5 Ti2 Ti1 40.07(7) . . ?
O6 Ti2 Ti4 40.67(6) . . ?
O6 Ti2 Ti3 82.70(7) . . ?
O6 Ti2 Ti1 40.69(7) . . ?
O6 Ti2 O5 79.96(9) . . ?
O6 Ti2 O10 80.22(9) . . ?
O10 Ti2 Ti4 40.58(7) . . ?
O10 Ti2 Ti3 40.12(7) . . ?
O10 Ti2 Ti1 82.94(7) . . ?
O10 Ti2 O5 79.55(9) . . ?
O8 Ti2 Ti4 128.22(8) . . ?
O8 Ti2 Ti3 88.35(8) . . ?
O8 Ti2 Ti1 137.69(8) . . ?
O8 Ti2 O5 97.65(10) . . ?
O8 Ti2 O6 168.64(10) . . ?
O8 Ti2 O10 88.43(10) . . ?
O8 Ti2 O7 91.66(11) . . ?
O7 Ti2 Ti4 140.08(8) . . ?
O7 Ti2 Ti3 129.15(8) . . ?
O7 Ti2 Ti1 89.82(8) . . ?
O7 Ti2 O5 89.80(10) . . ?
O7 Ti2 O6 99.41(10) . . ?
O7 Ti2 O10 169.27(10) . . ?
O9 Ti2 Ti4 88.94(8) . . ?
O9 Ti2 Ti3 139.52(8) . . ?
O9 Ti2 Ti1 129.61(8) . . ?
O9 Ti2 O5 169.62(11) . . ?
O9 Ti2 O6 89.68(10) . . ?
O9 Ti2 O10 99.43(10) . . ?
O9 Ti2 O8 92.64(11) . . ?
O9 Ti2 O7 91.29(11) . . ?
Ti3 O5 Cu1 118.11(11) . . ?
Ti3 O5 Ti2 99.79(10) . . ?
Ti1 O5 Cu1 119.20(11) . . ?
Ti1 O5 Ti3 98.24(10) . . ?
Ti1 O5 Ti2 99.77(10) . . ?
Ti2 O5 Cu1 117.84(11) . . ?
Ti4 O6 Cu2 118.73(11) . . ?
Ti4 O6 Ti1 99.69(10) . . ?
Ti1 O6 Cu2 118.42(11) . . ?
Ti2 O6 Cu2 118.05(11) . . ?
Ti2 O6 Ti4 98.71(10) . . ?
Ti2 O6 Ti1 99.32(10) . . ?
Ti4 O10 Cu4 117.26(11) . . ?
Ti4 O10 Ti3 99.32(10) . . ?
Ti4 O10 Ti2 98.74(10) . . ?
Ti3 O10 Cu4 118.44(11) . . ?
Ti2 O10 Cu4 119.23(11) . . ?
Ti2 O10 Ti3 99.98(10) . . ?
Ti4 O4 Cu3 117.96(11) . . ?
Ti3 O4 Cu3 117.85(10) . . ?
Ti3 O4 Ti4 99.25(10) . . ?
Ti3 O4 Ti1 99.15(10) . . ?
Ti1 O4 Cu3 118.64(11) . . ?
Ti1 O4 Ti4 100.27(10) . . ?
C62 O13 Ti3 139.1(2) . . ?
C1 O3 Ti1 138.4(2) . . ?
C36 O16 Ti4 135.5(2) . . ?
C60 O8 Ti2 137.1(2) . . ?
C68 O15 Ti4 139.8(2) . . ?
C54 O11 Ti3 136.4(2) . . ?
C25 O2 Ti1 136.3(2) . . ?
C37 O14 Ti4 139.1(2) . . ?
C8 O12 Ti3 140.2(2) . . ?
C13 O7 Ti2 134.9(2) . . ?
C48 O9 Ti2 138.6(2) . . ?
C24 O1 Ti1 139.3(2) . . ?
C78 O19 H19 109.6 . . ?
C91 O20 H20A 109.3 . . ?
C68 C67 C63 117.7(3) . . ?
C72 C67 C63 124.0(3) . . ?
C72 C67 C68 118.3(3) . . ?
Cu3 C9 H9 75.2 . . ?
C8 C9 Cu3 94.5(2) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 Cu3 100.3(2) . . ?
C10 C9 H9 120.3 . . ?
O13 C62 C63 118.7(3) . . ?
O13 C62 C61 120.8(3) . . ?
C61 C62 C63 120.5(3) . . ?
C62 C63 C67 117.9(3) . . ?
C64 C63 C67 124.0(3) . . ?
C64 C63 C62 118.1(3) . . ?
O3 C1 C2 118.0(3) . . ?
O3 C1 C6 121.1(3) . . ?
C6 C1 C2 120.9(4) . . ?
O11 C54 C49 121.1(4) . . ?
O11 C54 C53 118.2(3) . . ?
C53 C54 C49 120.5(3) . . ?
C8 C7 C2 117.2(3) . . ?
C12 C7 C2 124.7(3) . . ?
C12 C7 C8 118.0(4) . . ?
Cu3 C69 H69 76.2 . . ?
C68 C69 Cu3 94.4(2) . . ?
C68 C69 H69 120.4 . . ?
C68 C69 C70 119.2(3) . . ?
C70 C69 Cu3 99.4(2) . . ?
C70 C69 H69 120.4 . . ?
O15 C68 C67 118.3(3) . . ?
O15 C68 C69 120.9(3) . . ?
C69 C68 C67 120.7(3) . . ?
C1 C2 C7 117.9(3) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C7 123.9(3) . . ?
Cu4 C59 H59 79.8 . . ?
C60 C59 Cu4 95.2(2) . . ?
C60 C59 H59 120.6 . . ?
C58 C59 Cu4 95.1(2) . . ?
C58 C59 H59 120.6 . . ?
C58 C59 C60 118.9(4) . . ?
O7 C13 C14 120.9(3) . . ?
O7 C13 C18 118.4(3) . . ?
C14 C13 C18 120.7(3) . . ?
O8 C60 C59 121.5(3) . . ?
O8 C60 C55 118.1(3) . . ?
C59 C60 C55 120.4(3) . . ?
Cu1 C49 H49 79.8 . . ?
C54 C49 Cu1 92.3(2) . . ?
C54 C49 H49 120.6 . . ?
C50 C49 Cu1 98.0(2) . . ?
C50 C49 C54 118.8(4) . . ?
C50 C49 H49 120.6 . . ?
O2 C25 C26 121.3(3) . . ?
O2 C25 C30 118.0(3) . . ?
C26 C25 C30 120.8(3) . . ?
C79 O17 H17A 108.5 . . ?
O16 C36 C31 117.9(3) . . ?
O16 C36 C35 121.1(3) . . ?
C31 C36 C35 121.0(3) . . ?
O12 C8 C9 121.6(3) . . ?
O12 C8 C7 117.7(3) . . ?
C9 C8 C7 120.6(3) . . ?
C67 C72 H72 119.0 . . ?
C67 C72 C71 122.0(3) . . ?
C71 C72 H72 119.0 . . ?
O1 C24 C19 117.4(3) . . ?
O1 C24 C23 121.2(3) . . ?
C23 C24 C19 121.3(3) . . ?
Cu4 C61 H61 75.7 . . ?
C62 C61 Cu4 94.1(2) . . ?
C62 C61 H61 120.3 . . ?
C66 C61 Cu4 100.2(3) . . ?
C66 C61 C62 119.5(3) . . ?
C66 C61 H61 120.3 . . ?
O14 C37 C38 121.1(3) . . ?
O14 C37 C42 118.2(3) . . ?
C38 C37 C42 120.7(3) . . ?
C24 C19 C18 117.4(3) . . ?
C20 C19 C24 118.5(4) . . ?
C20 C19 C18 124.1(4) . . ?
Cu1 C6 H6 75.5 . . ?
C1 C6 Cu1 97.1(2) . . ?
C1 C6 H6 120.4 . . ?
C1 C6 C5 119.1(4) . . ?
C5 C6 Cu1 97.5(3) . . ?
C5 C6 H6 120.4 . . ?
C60 C55 C53 117.7(3) . . ?
C56 C55 C60 118.6(4) . . ?
C56 C55 C53 123.6(4) . . ?
C63 C64 H64 118.8 . . ?
C63 C64 C65 122.3(3) . . ?
C65 C64 H64 118.8 . . ?
C36 C31 C30 117.8(3) . . ?
C32 C31 C36 118.7(4) . . ?
C32 C31 C30 123.4(4) . . ?
C48 C43 C42 118.3(3) . . ?
C44 C43 C48 118.2(4) . . ?
C44 C43 C42 123.4(4) . . ?
Cu1 C14 H14 79.2 . . ?
C13 C14 Cu1 94.3(2) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(4) . . ?
C15 C14 Cu1 96.6(3) . . ?
C15 C14 H14 120.3 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.3(3) . . ?
C71 C70 H70 119.9 . . ?
Cu3 C26 H26 80.3 . . ?
C25 C26 Cu3 94.5(2) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 Cu3 95.4(2) . . ?
C27 C26 C25 118.7(4) . . ?
C27 C26 H26 120.7 . . ?
Cu2 C35 H35 79.4 . . ?
C36 C35 Cu2 93.9(2) . . ?
C36 C35 H35 120.5 . . ?
C36 C35 C34 119.0(4) . . ?
C34 C35 Cu2 96.8(3) . . ?
C34 C35 H35 120.5 . . ?
O9 C48 C43 117.8(3) . . ?
O9 C48 C47 121.0(3) . . ?
C47 C48 C43 121.1(4) . . ?
Cu4 C38 H38 77.2 . . ?
C37 C38 Cu4 93.4(2) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 Cu4 99.5(3) . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 H38 120.5 . . ?
C25 C30 C31 117.5(3) . . ?
C29 C30 C25 118.6(4) . . ?
C29 C30 C31 123.9(4) . . ?
Cu2 C47 H47 75.3 . . ?
C48 C47 Cu2 95.7(2) . . ?
C48 C47 H47 120.8 . . ?
C48 C47 C46 118.4(4) . . ?
C46 C47 Cu2 99.3(3) . . ?
C46 C47 H47 120.8 . . ?
C13 C18 C19 117.7(3) . . ?
C17 C18 C13 117.9(4) . . ?
C17 C18 C19 124.4(4) . . ?
C78 C73 H73 120.6 . . ?
C78 C73 C74 118.8(4) . . ?
C74 C73 H73 120.6 . . ?
O19 C78 C73 121.4(3) . . ?
O19 C78 C77 117.5(4) . . ?
C77 C78 C73 121.1(4) . . ?
C54 C53 C55 117.2(3) . . ?
C52 C53 C54 119.3(4) . . ?
C52 C53 C55 123.5(4) . . ?
C37 C42 C43 116.8(3) . . ?
C41 C42 C37 118.3(4) . . ?
C41 C42 C43 124.9(3) . . ?
Cu2 C23 H23 75.2 . . ?
C24 C23 Cu2 94.6(2) . . ?
C24 C23 H23 120.8 . . ?
C24 C23 C22 118.3(4) . . ?
C22 C23 Cu2 100.4(3) . . ?
C22 C23 H23 120.8 . . ?
O20 C91 C92 118.0(4) . . ?
O20 C91 C96 122.5(4) . . ?
C92 C91 C96 119.5(4) . . ?
C78 C77 H77 120.4 . . ?
C76 C77 C78 119.3(4) . . ?
C76 C77 H77 120.4 . . ?
C72 C71 H71 120.3 . . ?
C70 C71 C72 119.5(3) . . ?
C70 C71 H71 120.3 . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.4(4) . . ?
C40 C41 H41 119.3 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.5(4) . . ?
C11 C12 H12 119.3 . . ?
C91 C92 H92 119.9 . . ?
C91 C92 C93 120.2(4) . . ?
C93 C92 H92 119.9 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C30 C29 H29 119.4 . . ?
C30 C29 C28 121.2(4) . . ?
C28 C29 H29 119.4 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C59 C58 H58 119.5 . . ?
C57 C58 C59 121.0(4) . . ?
C57 C58 H58 119.5 . . ?
C64 C65 H65 120.3 . . ?
C64 C65 C66 119.5(3) . . ?
C66 C65 H65 120.3 . . ?
C53 C52 H52 119.7 . . ?
C53 C52 C51 120.5(4) . . ?
C51 C52 H52 119.7 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(4) . . ?
C51 C50 H50 119.8 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C61 C66 H66 119.9 . . ?
C65 C66 C61 120.2(4) . . ?
C65 C66 H66 119.9 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(4) . . ?
C33 C32 H32 119.4 . . ?
C58 C57 H57 119.9 . . ?
C58 C57 C56 120.1(4) . . ?
C56 C57 H57 119.9 . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 120.9(4) . . ?
C57 C56 H56 119.5 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34 120.0 . . ?
C92 C93 H93 119.6 . . ?
C94 C93 C92 120.9(4) . . ?
C94 C93 H93 119.6 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C47 C46 H46 119.4 . . ?
C45 C46 C47 121.2(4) . . ?
C45 C46 H46 119.4 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C18 C17 H17 119.2 . . ?
C18 C17 C16 121.5(4) . . ?
C16 C17 H17 119.2 . . ?
C46 C45 H45 120.3 . . ?
C46 C45 C44 119.4(4) . . ?
C44 C45 H45 120.3 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C77 C76 H76 119.6 . . ?
C77 C76 C75 120.9(4) . . ?
C75 C76 H76 119.6 . . ?
C43 C44 C45 121.7(4) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C52 C51 H51 119.8 . . ?
C50 C51 C52 120.4(4) . . ?
C50 C51 H51 119.8 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C41 C40 C39 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C91 C96 H96 120.2 . . ?
C95 C96 C91 119.6(4) . . ?
C95 C96 H96 120.2 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C73 C74 H74 119.7 . . ?
C75 C74 C73 120.5(4) . . ?
C75 C74 H74 119.7 . . ?
C76 C75 C74 119.4(4) . . ?
C76 C75 H75 120.3 . . ?
C74 C75 H75 120.3 . . ?
C93 C94 H94 120.3 . . ?
C93 C94 C95 119.4(5) . . ?
C95 C94 H94 120.3 . . ?
C96 C95 C94 120.4(5) . . ?
C96 C95 H95 119.8 . . ?
C94 C95 H95 119.8 . . ?
C80 C79 O17 123.0(5) . . ?
C80 C79 C84 118.7(6) . . ?
C84 C79 O17 118.2(5) . . ?
C79 C80 H80 117.8 . . ?
C79 C80 C81 124.5(6) . . ?
C81 C80 H80 117.8 . . ?
C85 O18 H18 109.7 . . ?
C86 C85 O18 118.1(6) . . ?
C90 C85 O18 119.2(6) . . ?
C90 C85 C86 122.6(6) . . ?
C85 C86 H86 120.3 . . ?
C85 C86 C87 119.4(6) . . ?
C87 C86 H86 120.3 . . ?
C79 C84 H84 120.2 . . ?
C79 C84 C83 119.6(6) . . ?
C83 C84 H84 120.2 . . ?
C85 C90 H90 120.3 . . ?
C85 C90 C89 119.3(6) . . ?
C89 C90 H90 120.3 . . ?
C84 C83 H83 119.1 . . ?
C82 C83 C84 121.8(6) . . ?
C82 C83 H83 119.1 . . ?
C86 C87 H87 119.8 . . ?
C86 C87 C88 120.5(6) . . ?
C88 C87 H87 119.8 . . ?
C90 C89 H89 120.0 . . ?
C88 C89 C90 120.1(7) . . ?
C88 C89 H89 120.0 . . ?
C87 C88 H88 120.9 . . ?
C89 C88 C87 118.2(7) . . ?
C89 C88 H88 120.9 . . ?
C80 C81 H81 120.9 . . ?
C80 C81 C82 118.3(7) . . ?
C82 C81 H81 120.9 . . ?
C83 C82 C81 116.9(7) . . ?
C83 C82 H82 121.5 . . ?
C81 C82 H82 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu3 C9 C8 O12 -77.2(3) . . . . ?
Cu3 C9 C8 C7 105.3(3) . . . . ?
Cu3 C9 C10 C11 -101.7(4) . . . . ?
Cu3 C69 C68 O15 -79.2(3) . . . . ?
Cu3 C69 C68 C67 102.9(3) . . . . ?
Cu3 C69 C70 C71 -101.1(3) . . . . ?
Cu3 C26 C27 C28 -97.5(4) . . . . ?
Cu4 C59 C60 O8 -81.1(3) . . . . ?
Cu4 C59 C60 C55 101.2(3) . . . . ?
Cu4 C59 C58 C57 -99.1(4) . . . . ?
Cu4 C61 C66 C65 -99.5(4) . . . . ?
Cu4 C38 C39 C40 -99.3(4) . . . . ?
Cu2 C35 C34 C33 -98.4(4) . . . . ?
Cu2 C47 C46 C45 -102.3(4) . . . . ?
Cu2 C23 C22 C21 -101.3(4) . . . . ?
Cu1 C49 C50 C51 -98.0(4) . . . . ?
Cu1 C6 C5 C4 -103.5(4) . . . . ?
Cu1 C14 C15 C16 -97.6(4) . . . . ?
Ti4 Ti3 O13 C62 61.4(3) . . . . ?
Ti4 Ti3 O12 C8 15.7(4) . . . . ?
Ti4 Ti1 O3 C1 97.5(3) . . . . ?
Ti4 Ti1 O2 C25 59.3(3) . . . . ?
Ti4 Ti1 O1 C24 13.0(4) . . . . ?
Ti4 Ti2 O8 C60 12.0(4) . . . . ?
Ti4 Ti2 O9 C48 59.9(3) . . . . ?
Ti4 O16 C36 C31 -122.2(3) . . . . ?
Ti4 O16 C36 C35 61.1(5) . . . . ?
Ti4 O15 C68 C67 -129.1(3) . . . . ?
Ti4 O15 C68 C69 52.9(5) . . . . ?
Ti4 O14 C37 C38 52.7(5) . . . . ?
Ti4 O14 C37 C42 -130.0(3) . . . . ?
Ti3 Ti4 O15 C68 62.7(3) . . . . ?
Ti3 Ti4 O14 C37 16.6(4) . . . . ?
Ti3 Ti1 O3 C1 60.7(3) . . . . ?
Ti3 Ti1 O2 C25 9.8(4) . . . . ?
Ti3 Ti1 O1 C24 98.2(4) . . . . ?
Ti3 Ti2 O8 C60 60.8(3) . . . . ?
Ti3 Ti2 O9 C48 97.6(3) . . . . ?
Ti3 O13 C62 C63 -127.4(3) . . . . ?
Ti3 O13 C62 C61 54.7(5) . . . . ?
Ti3 O11 C54 C49 61.8(5) . . . . ?
Ti3 O11 C54 C53 -122.4(3) . . . . ?
Ti3 O12 C8 C9 52.0(5) . . . . ?
Ti3 O12 C8 C7 -130.5(3) . . . . ?
Ti1 Ti4 O15 C68 14.6(4) . . . . ?
Ti1 Ti4 O14 C37 101.2(3) . . . . ?
Ti1 Ti3 O13 C62 99.9(3) . . . . ?
Ti1 Ti3 O12 C8 64.3(3) . . . . ?
Ti1 Ti2 O8 C60 98.4(3) . . . . ?
Ti1 Ti2 O9 C48 10.7(4) . . . . ?
Ti1 O3 C1 C2 -127.6(3) . . . . ?
Ti1 O3 C1 C6 53.7(5) . . . . ?
Ti1 O2 C25 C26 57.9(5) . . . . ?
Ti1 O2 C25 C30 -123.6(3) . . . . ?
Ti1 O1 C24 C19 -128.5(3) . . . . ?
Ti1 O1 C24 C23 54.8(5) . . . . ?
Ti2 Ti4 O15 C68 100.1(3) . . . . ?
Ti2 Ti4 O14 C37 65.2(3) . . . . ?
Ti2 Ti3 O13 C62 13.6(4) . . . . ?
Ti2 Ti3 O12 C8 100.2(3) . . . . ?
Ti2 Ti1 O3 C1 11.5(4) . . . . ?
Ti2 Ti1 O2 C25 97.6(3) . . . . ?
Ti2 Ti1 O1 C24 60.9(4) . . . . ?
Ti2 O8 C60 C59 55.9(5) . . . . ?
Ti2 O8 C60 C55 -126.3(3) . . . . ?
Ti2 O7 C13 C14 59.7(5) . . . . ?
Ti2 O7 C13 C18 -123.2(3) . . . . ?
Ti2 O9 C48 C43 -127.2(3) . . . . ?
Ti2 O9 C48 C47 55.8(5) . . . . ?
O5 Ti3 O13 C62 18.0(7) . . . . ?
O5 Ti3 O12 C8 103.6(3) . . . . ?
O5 Ti1 O3 C1 19.7(3) . . . . ?
O5 Ti1 O2 C25 19.8(8) . . . . ?
O5 Ti1 O1 C24 99.8(4) . . . . ?
O5 Ti2 O8 C60 99.9(3) . . . . ?
O5 Ti2 O9 C48 15.8(8) . . . . ?
O6 Ti4 O15 C68 18.6(7) . . . . ?
O6 Ti4 O14 C37 104.3(3) . . . . ?
O6 Ti1 O3 C1 17.7(7) . . . . ?
O6 Ti1 O2 C25 98.2(3) . . . . ?
O6 Ti1 O1 C24 20.9(4) . . . . ?
O6 Ti2 O8 C60 22.9(7) . . . . ?
O6 Ti2 O9 C48 19.2(3) . . . . ?
O10 Ti4 O15 C68 101.9(3) . . . . ?
O10 Ti4 O14 C37 24.5(3) . . . . ?
O10 Ti3 O13 C62 21.2(3) . . . . ?
O10 Ti3 O12 C8 24.4(7) . . . . ?
O10 Ti2 O8 C60 20.7(3) . . . . ?
O10 Ti2 O9 C48 99.3(3) . . . . ?
O4 Ti4 O15 C68 22.6(3) . . . . ?
O4 Ti4 O14 C37 26.3(7) . . . . ?
O4 Ti3 O13 C62 100.9(3) . . . . ?
O4 Ti3 O12 C8 23.8(3) . . . . ?
O4 Ti1 O3 C1 99.7(3) . . . . ?
O4 Ti1 O2 C25 19.1(3) . . . . ?
O4 Ti1 O1 C24 17.7(8) . . . . ?
O13 Ti3 O12 C8 -74.5(3) . . . . ?
O13 C62 C63 C67 4.5(5) . . . . ?
O13 C62 C63 C64 -175.3(3) . . . . ?
O13 C62 C61 Cu4 -80.0(3) . . . . ?
O13 C62 C61 C66 175.9(3) . . . . ?
O3 Ti1 O2 C25 -80.2(3) . . . . ?
O3 Ti1 O1 C24 -170.2(4) . . . . ?
O3 C1 C2 C7 4.9(5) . . . . ?
O3 C1 C2 C3 -178.9(3) . . . . ?
O3 C1 C6 Cu1 -77.6(4) . . . . ?
O3 C1 C6 C5 179.7(4) . . . . ?
O16 Ti4 O15 C68 -76.9(4) . . . . ?
O16 Ti4 O14 C37 -165.7(3) . . . . ?
O16 C36 C31 C30 4.5(5) . . . . ?
O16 C36 C31 C32 -177.4(3) . . . . ?
O16 C36 C35 Cu2 -82.3(3) . . . . ?
O16 C36 C35 C34 177.6(3) . . . . ?
O8 Ti2 O9 C48 -171.9(3) . . . . ?
O8 C60 C55 C53 2.9(5) . . . . ?
O8 C60 C55 C56 179.6(3) . . . . ?
O15 Ti4 O14 C37 -73.9(3) . . . . ?
O11 Ti3 O13 C62 -78.5(3) . . . . ?
O11 Ti3 O12 C8 -166.8(3) . . . . ?
O11 C54 C49 Cu1 -82.6(3) . . . . ?
O11 C54 C49 C50 177.0(3) . . . . ?
O11 C54 C53 C55 5.3(5) . . . . ?
O11 C54 C53 C52 -175.8(3) . . . . ?
O2 Ti1 O3 C1 -170.3(3) . . . . ?
O2 Ti1 O1 C24 -77.8(4) . . . . ?
O2 C25 C26 Cu3 -81.8(3) . . . . ?
O2 C25 C26 C27 179.5(3) . . . . ?
O2 C25 C30 C31 2.9(5) . . . . ?
O2 C25 C30 C29 -179.8(3) . . . . ?
O14 Ti4 O15 C68 -169.5(3) . . . . ?
O14 C37 C38 Cu4 -79.5(3) . . . . ?
O14 C37 C38 C39 177.7(3) . . . . ?
O14 C37 C42 C43 2.5(5) . . . . ?
O14 C37 C42 C41 -177.5(3) . . . . ?
O12 Ti3 O13 C62 -170.8(3) . . . . ?
O7 Ti2 O8 C60 -170.1(3) . . . . ?
O7 Ti2 O9 C48 -80.2(3) . . . . ?
O7 C13 C14 Cu1 -82.9(3) . . . . ?
O7 C13 C14 C15 177.0(4) . . . . ?
O7 C13 C18 C19 3.2(5) . . . . ?
O7 C13 C18 C17 -178.6(3) . . . . ?
O9 Ti2 O8 C60 -78.7(3) . . . . ?
O9 C48 C47 Cu2 -77.7(4) . . . . ?
O9 C48 C47 C46 178.6(4) . . . . ?
O1 Ti1 O3 C1 -78.5(3) . . . . ?
O1 Ti1 O2 C25 -173.5(3) . . . . ?
O1 C24 C19 C18 5.8(5) . . . . ?
O1 C24 C19 C20 -175.1(3) . . . . ?
O1 C24 C23 Cu2 -79.4(3) . . . . ?
O1 C24 C23 C22 176.1(3) . . . . ?
O19 C78 C77 C76 -176.8(4) . . . . ?
O20 C91 C92 C93 179.3(4) . . . . ?
O20 C91 C96 C95 -178.6(4) . . . . ?
C67 C63 C64 C65 177.9(4) . . . . ?
C67 C72 C71 C70 2.6(5) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C62 C63 C64 C65 -2.3(6) . . . . ?
C62 C61 C66 C65 1.1(6) . . . . ?
C63 C67 C68 O15 4.8(5) . . . . ?
C63 C67 C68 C69 -177.2(3) . . . . ?
C63 C67 C72 C71 176.1(3) . . . . ?
C63 C62 C61 Cu4 102.2(3) . . . . ?
C63 C62 C61 C66 -2.0(5) . . . . ?
C63 C64 C65 C66 1.5(6) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C1 C6 C5 C4 -1.0(6) . . . . ?
C54 C49 C50 C51 -0.9(6) . . . . ?
C54 C53 C52 C51 -1.6(6) . . . . ?
C7 C2 C3 C4 175.3(4) . . . . ?
C7 C12 C11 C10 2.2(6) . . . . ?
C69 C70 C71 C72 -0.5(5) . . . . ?
C68 C67 C63 C62 65.0(4) . . . . ?
C68 C67 C63 C64 -115.2(4) . . . . ?
C68 C67 C72 C71 -3.6(5) . . . . ?
C68 C69 C70 C71 -0.5(5) . . . . ?
C2 C1 C6 Cu1 103.8(3) . . . . ?
C2 C1 C6 C5 1.1(6) . . . . ?
C2 C7 C8 O12 3.5(5) . . . . ?
C2 C7 C8 C9 -179.0(3) . . . . ?
C2 C7 C12 C11 177.4(4) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C59 C60 C55 C53 -179.3(3) . . . . ?
C59 C60 C55 C56 -2.6(5) . . . . ?
C59 C58 C57 C56 -1.7(6) . . . . ?
C13 C14 C15 C16 1.1(6) . . . . ?
C13 C18 C17 C16 2.0(6) . . . . ?
C60 C59 C58 C57 -0.2(6) . . . . ?
C60 C55 C53 C54 70.1(5) . . . . ?
C60 C55 C53 C52 -108.8(4) . . . . ?
C60 C55 C56 C57 0.7(6) . . . . ?
C49 C54 C53 C55 -178.8(3) . . . . ?
C49 C54 C53 C52 0.1(5) . . . . ?
C49 C50 C51 C52 -0.7(6) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C25 C30 C29 C28 0.0(6) . . . . ?
O17 C79 C80 C81 -177.0(7) . . . . ?
O17 C79 C84 C83 -179.6(5) . . . . ?
C36 C31 C30 C25 71.8(5) . . . . ?
C36 C31 C30 C29 -105.3(4) . . . . ?
C36 C31 C32 C33 -0.5(6) . . . . ?
C36 C35 C34 C33 -0.1(6) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C8 C7 C2 C1 65.2(5) . . . . ?
C8 C7 C2 C3 -110.7(4) . . . . ?
C8 C7 C12 C11 -1.8(6) . . . . ?
C72 C67 C63 C62 -114.8(4) . . . . ?
C72 C67 C63 C64 65.1(5) . . . . ?
C72 C67 C68 O15 -175.5(3) . . . . ?
C72 C67 C68 C69 2.5(5) . . . . ?
C24 C19 C18 C13 68.5(5) . . . . ?
C24 C19 C18 C17 -109.5(4) . . . . ?
C24 C19 C20 C21 -2.1(6) . . . . ?
C24 C23 C22 C21 -0.3(6) . . . . ?
C61 C62 C63 C67 -177.6(3) . . . . ?
C61 C62 C63 C64 2.6(5) . . . . ?
C37 C38 C39 C40 0.1(6) . . . . ?
C37 C42 C41 C40 -0.7(6) . . . . ?
C19 C24 C23 Cu2 104.1(3) . . . . ?
C19 C24 C23 C22 -0.4(5) . . . . ?
C19 C18 C17 C16 -179.9(4) . . . . ?
C19 C20 C21 C22 1.4(6) . . . . ?
C6 C1 C2 C7 -176.4(3) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C6 C5 C4 C3 0.2(7) . . . . ?
C55 C53 C52 C51 177.2(4) . . . . ?
C64 C65 C66 C61 -0.9(6) . . . . ?
C31 C36 C35 Cu2 101.0(3) . . . . ?
C31 C36 C35 C34 1.0(5) . . . . ?
C31 C30 C29 C28 177.1(4) . . . . ?
C31 C32 C33 C34 1.3(7) . . . . ?
C43 C48 C47 Cu2 105.4(3) . . . . ?
C43 C48 C47 C46 1.7(6) . . . . ?
C43 C42 C41 C40 179.3(4) . . . . ?
C14 C13 C18 C19 -179.7(3) . . . . ?
C14 C13 C18 C17 -1.6(5) . . . . ?
C70 C69 C68 O15 177.4(3) . . . . ?
C70 C69 C68 C67 -0.5(5) . . . . ?
C26 C25 C30 C31 -178.7(3) . . . . ?
C26 C25 C30 C29 -1.4(5) . . . . ?
C26 C27 C28 C29 -2.0(6) . . . . ?
C35 C36 C31 C30 -178.8(3) . . . . ?
C35 C36 C31 C32 -0.7(6) . . . . ?
C35 C34 C33 C32 -1.0(6) . . . . ?
C48 C43 C42 C37 65.5(5) . . . . ?
C48 C43 C42 C41 -114.5(4) . . . . ?
C48 C43 C44 C45 -1.5(6) . . . . ?
C48 C47 C46 C45 -0.6(6) . . . . ?
C38 C37 C42 C43 179.8(3) . . . . ?
C38 C37 C42 C41 -0.2(6) . . . . ?
C38 C39 C40 C41 -1.0(7) . . . . ?
C30 C25 C26 Cu3 99.8(3) . . . . ?
C30 C25 C26 C27 1.1(5) . . . . ?
C30 C31 C32 C33 177.5(4) . . . . ?
C30 C29 C28 C27 1.7(6) . . . . ?
C47 C46 C45 C44 -1.5(7) . . . . ?
C18 C13 C14 Cu1 100.1(3) . . . . ?
C18 C13 C14 C15 0.0(6) . . . . ?
C18 C19 C20 C21 177.0(4) . . . . ?
C18 C17 C16 C15 -1.0(7) . . . . ?
C73 C78 C77 C76 2.6(6) . . . . ?
C73 C74 C75 C76 0.0(6) . . . . ?
C78 C73 C74 C75 0.1(6) . . . . ?
C78 C77 C76 C75 -2.5(6) . . . . ?
C53 C54 C49 Cu1 101.6(3) . . . . ?
C53 C54 C49 C50 1.2(5) . . . . ?
C53 C55 C56 C57 177.2(4) . . . . ?
C53 C52 C51 C50 1.9(6) . . . . ?
C42 C37 C38 Cu4 103.3(3) . . . . ?
C42 C37 C38 C39 0.5(6) . . . . ?
C42 C43 C48 O9 5.9(5) . . . . ?
C42 C43 C48 C47 -177.1(3) . . . . ?
C42 C43 C44 C45 174.7(4) . . . . ?
C42 C41 C40 C39 1.3(7) . . . . ?
C23 C24 C19 C18 -177.6(3) . . . . ?
C23 C24 C19 C20 1.5(5) . . . . ?
C91 C92 C93 C94 -1.1(6) . . . . ?
C91 C96 C95 C94 -0.2(7) . . . . ?
C77 C76 C75 C74 1.2(6) . . . . ?
C12 C7 C2 C1 -114.1(4) . . . . ?
C12 C7 C2 C3 70.0(6) . . . . ?
C12 C7 C8 O12 -177.2(3) . . . . ?
C12 C7 C8 C9 0.4(5) . . . . ?
C92 C91 C96 C95 -0.1(6) . . . . ?
C92 C93 C94 C95 0.8(7) . . . . ?
C10 C9 C8 O12 178.2(3) . . . . ?
C10 C9 C8 C7 0.8(5) . . . . ?
C58 C59 C60 O8 -179.9(3) . . . . ?
C58 C59 C60 C55 2.4(5) . . . . ?
C58 C57 C56 C55 1.4(6) . . . . ?
C20 C19 C18 C13 -110.6(4) . . . . ?
C20 C19 C18 C17 71.4(6) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C32 C31 C30 C25 -106.1(4) . . . . ?
C32 C31 C30 C29 76.7(5) . . . . ?
C56 C55 C53 C54 -106.4(4) . . . . ?
C56 C55 C53 C52 74.7(5) . . . . ?
C93 C94 C95 C96 -0.1(8) . . . . ?
C46 C45 C44 C43 2.5(7) . . . . ?
C17 C16 C15 C14 -0.6(7) . . . . ?
C44 C43 C48 O9 -177.6(3) . . . . ?
C44 C43 C48 C47 -0.7(6) . . . . ?
C44 C43 C42 C37 -110.7(4) . . . . ?
C44 C43 C42 C41 69.3(6) . . . . ?
C96 C91 C92 C93 0.8(6) . . . . ?
C74 C73 C78 O19 178.0(3) . . . . ?
C74 C73 C78 C77 -1.4(6) . . . . ?
C79 C80 C81 C82 -4.0(12) . . . . ?
C79 C84 C83 C82 -2.9(10) . . . . ?
C80 C79 C84 C83 -0.9(9) . . . . ?
C80 C81 C82 C83 0.0(12) . . . . ?
O18 C85 C86 C87 -176.8(5) . . . . ?
O18 C85 C90 C89 177.8(5) . . . . ?
C85 C86 C87 C88 -0.8(8) . . . . ?
C85 C90 C89 C88 -1.1(9) . . . . ?
C86 C85 C90 C89 1.3(8) . . . . ?
C86 C87 C88 C89 0.9(9) . . . . ?
C84 C79 C80 C81 4.4(10) . . . . ?
C84 C83 C82 C81 3.2(11) . . . . ?
C90 C85 C86 C87 -0.4(8) . . . . ?
C90 C89 C88 C87 0.0(9) . . . . ?

_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 0.500 145.9 51.2 '1 C6H5OH'
2 0.000 0.500 0.500 461.9 108.5 '2 C6H5OH'
3 0.500 0.000 0.000 461.9 108.5 '2 C6H5OH'
4 0.500 0.500 0.000 145.9 51.2 '1 C6H5OH'

_platon_squeeze_void_probe_radius 1.20
_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
;
####################################################################### 
# 
# 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-333
_database_code_depnum_ccdc_archive 'CCDC 2211332'
loop_
_audit_author_name
_audit_author_address
'Xiao-Xue Liu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-12-22 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2022-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C8 H12 Cu1 N4, C72 H51 O16 Ti4, 0.333(C6 H9 N3)'
_chemical_formula_sum            'C82 H66 Cu N5 O16 Ti4'
_chemical_formula_weight         1632.53
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 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 -2.8870 3.6900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3610 1.4660 '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      trigonal
_space_group_IT_number           158
_space_group_name_H-M_alt        'P 3 c 1'
_space_group_name_Hall           'P 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'

_cell_length_a                   13.05240(10)
_cell_length_b                   13.05240(10)
_cell_length_c                   24.5902(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3628.05(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    69483
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.6650
_cell_measurement_theta_min      3.1240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74272
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_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  0.0529
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            112846
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.796
_diffrn_reflns_theta_min         3.125
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  76.00   0.50    0.23    --   73.53  77.00  30.00   52
  2  ω     50.00  76.00   0.50    0.23    --   73.53  77.00  90.00   52
  3  ω     50.00 147.00   0.50    0.23    --   73.53  77.00 150.00  194
  4  ω    115.00 141.00   0.50    0.23    --   73.53  77.00  30.00   52
  5  ω    113.00 139.00   0.50    0.23    --   73.53  77.00  60.00   52
  6  ω    114.00 147.00   0.50    0.23    --   73.53  77.00 -60.00   66
  7  ω     50.00  94.00   0.50    0.23    --   73.53  77.00 -60.00   88
  8  ω     50.00  83.00   0.50    0.23    --   73.53  77.00 -90.00   66
  9  ω     50.00  75.00   0.50    0.23    --   73.53  77.00-120.00   50
 10  ω     50.00  75.00   0.50    0.23    --   73.53  77.00-150.00   50
 11  ω     50.00  83.00   0.50    0.23    --   73.53  77.00-180.00   66
 12  ω     51.00 114.00   0.50    0.23    --   73.53  75.00 -27.89  126
 13  ω     51.00  77.00   0.50    0.23    --   73.53  74.00 -75.44   52
 14  ω     50.00  75.00   0.50    0.23    --   73.53  77.00   0.00   50
 15  ω     51.00  77.00   0.50    0.23    --   73.53  73.00 -63.19   52
 16  ω     51.00  76.00   0.50    0.23    --   73.53  75.00  15.40   50
 17  ω     51.00  80.00   0.50    0.23    --   73.53  73.00  49.84   58
 18  ω     50.00  82.00   0.50    0.23    --   73.53  77.00  60.00   64
 19  ω     50.00  75.00   0.50    0.23    --   73.53  77.00 120.00   50
 20  ω     51.00  78.00   0.50    0.23    --   73.53  73.00 113.43   54
 21  ω     52.00  78.00   0.50    0.23    --   73.53  71.00 172.38   52
 22  ω     52.00 103.00   0.50    0.23    --   73.53  72.00 126.57  102
 23  ω    106.00 140.00   0.50    0.23    --   73.53  71.00 172.38   68
 24  ω    100.00 147.00   0.50    0.23    --   73.53  73.00 -63.19   94
 25  ω    122.00 147.00   0.50    0.23    --   73.53  73.00-116.88   50
 26  ω    105.00 146.00   0.50    0.23    --   73.53  57.00-120.00   82
 27  ω     59.00 103.00   0.50    0.23    --   73.53  48.00 -86.64   88
 28  ω     57.00  82.00   0.50    0.23    --   73.53  57.00-120.00   50
 29  ω     51.00  79.00   0.50    0.23    --   73.53  73.00-116.88   56
 30  ω     59.00 147.00   0.50    0.23    --   73.53  41.00 -29.00  176
 31  ω     59.00 140.00   0.50    0.23    --   73.53  38.00 150.00  162
 32  ω     41.00  66.00   0.50    0.05    --   -0.62  38.00  60.00   50
 33  ω    -14.00  40.00   0.50    0.05    --   -0.62  38.00  60.00  108
 34  ω    -12.00  32.00   0.50    0.05    --   -0.62  41.00 -29.00   88
 35  ω     38.00  68.00   0.50    0.05    --   -0.62  41.00 -29.00   60
 36  ω     47.00  73.00   0.50    0.05    --   -0.62  38.00-120.00   52
 37  ω    -15.00  31.00   0.50    0.05    --   -0.62  38.00-120.00   92
 38  ω    -91.00  -9.00   0.50    0.23    --  -74.78  57.00 -30.00  164
 39  ω    -90.00  -2.00   0.50    0.23    --  -74.78  57.00 -90.00  176
 40  ω    -72.00  -3.00   0.50    0.23    --  -74.78  41.00 -29.00  138
 41  ω   -148.00 -51.00   0.50    0.23    --  -74.78 -77.00  60.00  194
 42  ω   -147.00 -51.00   0.50    0.23    --  -74.78 -77.00 -90.00  192
 43  ω    -77.00 -51.00   0.50    0.23    --  -74.78 -78.00-127.32   52
 44  ω    -76.00 -51.00   0.50    0.23    --  -74.78 -77.00-180.00   50
 45  ω   -119.00 -94.00   0.50    0.23    --  -74.78 -77.00-180.00   50
 46  ω    -77.00 -52.00   0.50    0.23    --  -74.78 -74.00  -3.18   50
 47  ω    -78.00 -53.00   0.50    0.23    --  -74.78 -73.00 -23.50   50
 48  ω   -143.00-118.00   0.50    0.23    --  -74.78 -73.00 -23.50   50
 49  ω   -147.00 -54.00   0.50    0.23    --  -74.78 -69.00  32.65  186
 50  ω    -77.00 -51.00   0.50    0.23    --  -74.78 -76.00  79.15   52
 51  ω    -77.00 -52.00   0.50    0.23    --  -74.78 -74.00 139.88   50
 52  ω    -82.00 -57.00   0.50    0.23    --  -74.78 -62.00 141.35   50
 53  ω   -124.00 -64.00   0.50    0.23    --  -74.78 -41.00 177.00  120
 54  ω   -148.00-123.00   0.50    0.23    --  -74.78 -62.00 141.35   50
 55  ω   -123.00 -80.00   0.50    0.23    --  -74.78 -76.00  79.15   86
 56  ω    -64.00 -31.00   0.50    0.05    --   -0.62 -41.00 177.00   66
 57  ω    -73.00  15.00   0.50    0.05    --   -0.62 -77.00 120.00  176
 58  ω    -67.00   6.00   0.50    0.05    --   -0.62 -57.00  30.00  146
 59  ω    -24.00  12.00   0.50    0.05    --   -0.62 -41.00 177.00   72
 60  ω   -108.00 -23.00   0.50    0.23    --  -74.78 125.00 -60.00  170
 61  ω    -90.00 -34.00   0.50    0.23    --  -74.78 125.00 -30.00  112
 62  ω    -62.00  22.00   0.50    0.05    --   -0.62 -77.00 -60.00  168
 63  ω     14.00  39.00   0.50    0.05    --   -0.62-112.00-101.97   50
 64  ω     20.00 108.00   0.50    0.23    --   73.53-125.00  90.00  176
 65  ω     82.00 108.00   0.50    0.23    --   73.53-125.00-120.00   52
 66  ω     63.00  99.00   0.50    0.23    --   73.53-125.00-180.00   72
 67  ω     28.00  54.00   0.50    0.23    --   73.53-125.00-180.00   52
 68  ω     27.00  71.00   0.50    0.23    --   73.53-125.00-120.00   88
 69  ω      1.00  90.00   0.50    0.23    --   73.53 -57.00  90.00  178
 70  ω      1.00 106.00   0.50    0.23    --   73.53 -99.00 120.00  210
 71  ω     25.00  64.00   0.50    0.23    --   73.53 -41.00 177.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5511
_reflns_number_total             5554
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.381(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5554
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+1.2527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0636
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.619(5)
 0.381(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Others
 Fixed Sof: H22A(0.33333) H22B(0.33333) H22C(0.33333) H5(0.75) H6(0.25)
 H26A(0.33333) H26B(0.33333) H26C(0.33333)
4.a Ternary CH refined with riding coordinates:
 O5(H5), O6(H6)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5A), C8(H8), C9(H9), C10(H10), C12(H12), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C27(H27), C29(H29)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.000000 0.000000 0.67243(4) 0.0518(3) Uani 1 3 d S T P . .
N1 N 0.000000 0.000000 0.5896(2) 0.0497(13) Uani 1 3 d S T P . .
N2 N 0.1322(3) -0.0305(3) 0.68576(14) 0.0561(8) Uani 1 1 d . . . . .
C1 C 0.000000 0.000000 0.5437(2) 0.0325(11) Uani 1 3 d S T P . .
C22 C 0.000000 0.000000 0.4854(2) 0.0485(15) Uani 1 3 d S T P . .
H22A H -0.077894 -0.060402 0.472131 0.073 Uiso 0.3333 1 calc R U P A -1
H22B H 0.060402 -0.017493 0.472131 0.073 Uiso 0.3333 1 calc R U P A -1
H22C H 0.017493 0.077894 0.472131 0.073 Uiso 0.3333 1 calc R U P A -1
C28 C 0.2084(4) -0.0486(4) 0.67912(18) 0.0587(11) Uani 1 1 d . . . . .
C30 C 0.3043(4) -0.0725(4) 0.6689(2) 0.0746(15) Uani 1 1 d . . . . .
H30A H 0.325770 -0.059416 0.630279 0.112 Uiso 1 1 calc R U . . .
H30B H 0.278579 -0.154714 0.678407 0.112 Uiso 1 1 calc R U . . .
H30C H 0.373004 -0.019281 0.691000 0.112 Uiso 1 1 calc R U . . .
Ti1 Ti 0.51674(4) 0.18829(4) 0.48829(2) 0.02009(9) Uani 1 1 d . . . . .
Ti2 Ti 0.666667 0.333333 0.38167(3) 0.01545(14) Uani 1 3 d S T P . .
O1 O 0.55517(15) 0.20409(14) 0.34453(7) 0.0179(3) Uani 1 1 d . . . . .
O2 O 0.54000(16) 0.47482(16) 0.52038(7) 0.0239(4) Uani 1 1 d . . . . .
O3 O 0.42702(17) 0.20780(17) 0.54030(8) 0.0254(4) Uani 1 1 d . . . . .
O4 O 0.39931(15) 0.09963(15) 0.43920(7) 0.0230(4) Uani 1 1 d . . . . .
O5 O 0.66273(15) 0.21840(16) 0.44174(7) 0.0227(4) Uani 1 1 d . . . . .
H5 H 0.660313 0.145299 0.427724 0.034 Uiso 0.75 1 calc R U P . .
O6 O 0.666667 0.333333 0.52650(14) 0.0252(7) Uani 1 3 d S T P . .
H6 H 0.666668 0.333334 0.567165 0.038 Uiso 0.75 3 calc R U P . .
C2 C 0.1752(2) 0.1160(2) 0.32563(11) 0.0252(5) Uani 1 1 d . . . . .
H2 H 0.122491 0.118432 0.299667 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3964(2) 0.0102(2) 0.33535(11) 0.0215(5) Uani 1 1 d . . . . .
C4 C 0.4303(2) 0.2516(3) 0.59054(11) 0.0280(5) Uani 1 1 d . . . . .
C5 C 0.1864(2) 0.1660(2) 0.37639(12) 0.0264(5) Uani 1 1 d . . . . .
H5A H 0.142139 0.203490 0.385072 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5186(2) 0.0903(2) 0.33437(10) 0.0193(5) Uani 1 1 d . . . . .
C7 C 0.4242(2) 0.4374(2) 0.51144(10) 0.0238(5) Uani 1 1 d . . . . .
C8 C 0.2407(2) 0.0624(2) 0.31258(11) 0.0225(5) Uani 1 1 d . . . . .
H8 H 0.233473 0.029327 0.277416 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2621(2) 0.1616(2) 0.41480(11) 0.0247(5) Uani 1 1 d . . . . .
H9 H 0.269596 0.195840 0.449700 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5989(2) 0.0542(2) 0.32069(12) 0.0269(6) Uani 1 1 d . . . . .
H10 H 0.681495 0.108910 0.321448 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3170(2) 0.0566(2) 0.35040(11) 0.0208(5) Uani 1 1 d . . . . .
C12 C 0.2694(3) 0.4387(3) 0.45842(12) 0.0317(6) Uani 1 1 d . . . . .
H12 H 0.244808 0.463370 0.427127 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3408(2) 0.3645(2) 0.55040(11) 0.0255(5) Uani 1 1 d . . . . .
C14 C 0.2222(2) 0.3305(3) 0.54257(12) 0.0311(6) Uani 1 1 d . . . . .
H14 H 0.165040 0.281200 0.568651 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3271(2) 0.1067(2) 0.40187(10) 0.0210(5) Uani 1 1 d . . . . .
C16 C 0.3890(2) 0.4740(2) 0.46521(12) 0.0277(5) Uani 1 1 d . . . . .
H16 H 0.445605 0.522305 0.438691 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3569(3) -0.1062(3) 0.32030(16) 0.0409(8) Uani 1 1 d . . . . .
H17 H 0.274594 -0.161911 0.320270 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3829(2) 0.3263(2) 0.59819(11) 0.0272(5) Uani 1 1 d . . . . .
C19 C 0.1865(3) 0.3680(3) 0.49699(13) 0.0334(6) Uani 1 1 d . . . . .
H19 H 0.105585 0.345207 0.492339 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3842(3) 0.3681(3) 0.65017(12) 0.0355(7) Uani 1 1 d . . . . .
H20 H 0.352053 0.418331 0.656058 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4788(3) 0.2657(3) 0.68554(13) 0.0431(8) Uani 1 1 d . . . . .
H21 H 0.511897 0.245769 0.715300 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5576(3) -0.0619(3) 0.30601(19) 0.0468(9) Uani 1 1 d . . . . .
H23 H 0.611882 -0.087280 0.296367 0.056 Uiso 1 1 calc R U . . .
C25 C 0.4786(3) 0.2215(3) 0.63403(12) 0.0356(6) Uani 1 1 d . . . . .
H25 H 0.511111 0.171366 0.628543 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4315(3) 0.3378(3) 0.69390(13) 0.0435(8) Uani 1 1 d . . . . .
H27 H 0.431238 0.366903 0.729283 0.052 Uiso 1 1 calc R U . . .
C29 C 0.4370(3) -0.1419(3) 0.3053(2) 0.0610(13) Uani 1 1 d . . . . .
H29 H 0.408994 -0.221370 0.294428 0.073 Uiso 1 1 calc R U . . .
N3 N 0.333333 0.666667 0.6680(2) 0.0587(16) Uani 1 3 d S T P . .
C24 C 0.333333 0.666667 0.6221(3) 0.0361(11) Uani 1 3 d S T P . .
C26 C 0.333333 0.666667 0.5633(2) 0.0408(12) Uani 1 3 d S T P . .
H26A H 0.341041 0.600048 0.550046 0.061 Uiso 0.3333 1 calc R U P B -1
H26B H 0.399952 0.740993 0.550046 0.061 Uiso 0.3333 1 calc R U P B -1
H26C H 0.259007 0.658959 0.550046 0.061 Uiso 0.3333 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.036(5) . ?
Cu1 N2 1.983(4) . ?
Cu1 N2 1.983(4) 2 ?
Cu1 N2 1.983(4) 3 ?
N1 C1 1.130(7) . ?
N2 C28 1.142(6) . ?
C1 C22 1.433(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 C30 1.454(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Ti1 Ti1 3.3357(7) 3_665 ?
Ti1 Ti1 3.3357(7) 2_655 ?
Ti1 Ti2 3.2531(7) . ?
Ti1 O2 1.8423(18) 2_655 ?
Ti1 O3 1.8358(19) . ?
Ti1 O4 1.8362(18) . ?
Ti1 O5 2.0885(18) 3_665 ?
Ti1 O5 2.0849(18) . ?
Ti1 O6 2.1428(16) . ?
Ti2 O1 1.8283(17) . ?
Ti2 O1 1.8283(17) 2_655 ?
Ti2 O1 1.8283(17) 3_665 ?
Ti2 O5 2.0876(19) 2_655 ?
Ti2 O5 2.0876(19) 3_665 ?
Ti2 O5 2.0876(19) . ?
O1 C6 1.337(3) . ?
O2 C7 1.354(3) . ?
O3 C4 1.353(3) . ?
O4 C15 1.352(3) . ?
O5 H5 1.0000 . ?
O6 H6 1.0000 . ?
C2 H2 0.9500 . ?
C2 C5 1.381(4) . ?
C2 C8 1.387(4) . ?
C3 C6 1.404(3) . ?
C3 C11 1.485(3) . ?
C3 C17 1.388(4) . ?
C4 C18 1.403(4) . ?
C4 C25 1.395(4) . ?
C5 H5A 0.9500 . ?
C5 C9 1.389(4) . ?
C6 C10 1.389(4) . ?
C7 C13 1.405(4) . ?
C7 C16 1.397(4) . ?
C8 H8 0.9500 . ?
C8 C11 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C15 1.392(4) . ?
C10 H10 0.9500 . ?
C10 C23 1.379(4) . ?
C11 C15 1.401(4) . ?
C12 H12 0.9500 . ?
C12 C16 1.399(4) . ?
C12 C19 1.387(5) . ?
C13 C14 1.393(4) . ?
C13 C18 1.486(4) . ?
C14 H14 0.9500 . ?
C14 C19 1.393(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C29 1.390(5) . ?
C18 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C27 1.392(5) . ?
C21 H21 0.9500 . ?
C21 C25 1.392(5) . ?
C21 C27 1.375(6) . ?
C23 H23 0.9500 . ?
C23 C29 1.387(5) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
N3 C24 1.128(8) . ?
C24 C26 1.445(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
N2 Cu1 N1 99.51(10) 2 . ?
N2 Cu1 N1 99.51(10) . . ?
N2 Cu1 N1 99.51(10) 3 . ?
N2 Cu1 N2 117.33(6) 2 3 ?
N2 Cu1 N2 117.32(6) 3 . ?
N2 Cu1 N2 117.32(6) 2 . ?
C1 N1 Cu1 180.0 . . ?
C28 N2 Cu1 162.3(3) . . ?
N1 C1 C22 180.0 . . ?
C1 C22 H22A 109.5 . . ?
C1 C22 H22B 109.5 . . ?
C1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C28 C30 178.2(5) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Ti1 Ti1 Ti1 60.0 2_655 3_665 ?
Ti2 Ti1 Ti1 59.156(9) . 2_655 ?
Ti2 Ti1 Ti1 59.156(9) . 3_665 ?
O2 Ti1 Ti1 137.81(6) 2_655 3_665 ?
O2 Ti1 Ti1 85.55(6) 2_655 2_655 ?
O2 Ti1 Ti2 124.89(6) 2_655 . ?
O2 Ti1 O5 87.25(8) 2_655 . ?
O2 Ti1 O5 162.57(8) 2_655 3_665 ?
O2 Ti1 O6 99.00(8) 2_655 . ?
O3 Ti1 Ti1 84.27(6) . 3_665 ?
O3 Ti1 Ti1 124.42(6) . 2_655 ?
O3 Ti1 Ti2 136.10(6) . . ?
O3 Ti1 O2 98.23(8) . 2_655 ?
O3 Ti1 O4 98.98(9) . . ?
O3 Ti1 O5 97.34(8) . 3_665 ?
O3 Ti1 O5 160.50(8) . . ?
O3 Ti1 O6 86.33(9) . . ?
O4 Ti1 Ti1 135.77(6) . 2_655 ?
O4 Ti1 Ti1 124.08(6) . 3_665 ?
O4 Ti1 Ti2 84.64(6) . . ?
O4 Ti1 O2 97.30(8) . 2_655 ?
O4 Ti1 O5 98.87(8) . . ?
O4 Ti1 O5 87.95(8) . 3_665 ?
O4 Ti1 O6 161.95(9) . . ?
O5 Ti1 Ti1 36.90(5) 3_665 3_665 ?
O5 Ti1 Ti1 79.20(5) 3_665 2_655 ?
O5 Ti1 Ti1 79.24(5) . 3_665 ?
O5 Ti1 Ti1 36.98(5) . 2_655 ?
O5 Ti1 Ti2 38.82(5) 3_665 . ?
O5 Ti1 Ti2 38.80(5) . . ?
O5 Ti1 O5 75.50(10) . 3_665 ?
O5 Ti1 O6 74.30(8) . . ?
O5 Ti1 O6 74.22(8) 3_665 . ?
O6 Ti1 Ti1 38.89(5) . 3_665 ?
O6 Ti1 Ti1 38.89(5) . 2_655 ?
O6 Ti1 Ti2 79.71(8) . . ?
Ti1 Ti2 Ti1 61.687(17) 2_655 3_665 ?
Ti1 Ti2 Ti1 61.687(17) 2_655 . ?
Ti1 Ti2 Ti1 61.687(17) . 3_665 ?
O1 Ti2 Ti1 136.45(6) 3_665 2_655 ?
O1 Ti2 Ti1 84.02(5) 3_665 3_665 ?
O1 Ti2 Ti1 84.02(5) 2_655 2_655 ?
O1 Ti2 Ti1 84.02(5) . . ?
O1 Ti2 Ti1 125.95(5) 2_655 3_665 ?
O1 Ti2 Ti1 136.45(6) 2_655 . ?
O1 Ti2 Ti1 125.95(5) 3_665 . ?
O1 Ti2 Ti1 125.95(5) . 2_655 ?
O1 Ti2 Ti1 136.45(6) . 3_665 ?
O1 Ti2 O1 97.23(7) 2_655 3_665 ?
O1 Ti2 O1 97.23(7) . 2_655 ?
O1 Ti2 O1 97.23(7) . 3_665 ?
O1 Ti2 O5 88.17(7) 3_665 3_665 ?
O1 Ti2 O5 163.34(8) . 2_655 ?
O1 Ti2 O5 163.35(8) 3_665 . ?
O1 Ti2 O5 97.71(7) 3_665 2_655 ?
O1 Ti2 O5 97.71(7) 2_655 . ?
O1 Ti2 O5 97.71(7) . 3_665 ?
O1 Ti2 O5 163.34(8) 2_655 3_665 ?
O1 Ti2 O5 88.17(7) 2_655 2_655 ?
O1 Ti2 O5 88.17(7) . . ?
O5 Ti2 Ti1 38.74(5) . . ?
O5 Ti2 Ti1 38.74(5) 3_665 3_665 ?
O5 Ti2 Ti1 81.26(6) . 3_665 ?
O5 Ti2 Ti1 81.26(6) 2_655 . ?
O5 Ti2 Ti1 38.84(5) . 2_655 ?
O5 Ti2 Ti1 38.84(5) 3_665 . ?
O5 Ti2 Ti1 38.84(5) 2_655 3_665 ?
O5 Ti2 Ti1 38.74(5) 2_655 2_655 ?
O5 Ti2 Ti1 81.26(6) 3_665 2_655 ?
O5 Ti2 O5 75.46(8) . 2_655 ?
O5 Ti2 O5 75.46(8) 2_655 3_665 ?
O5 Ti2 O5 75.46(8) . 3_665 ?
C6 O1 Ti2 142.72(15) . . ?
C7 O2 Ti1 142.29(16) . 3_665 ?
C4 O3 Ti1 143.85(18) . . ?
C15 O4 Ti1 142.58(16) . . ?
Ti1 O5 Ti1 106.12(8) . 2_655 ?
Ti1 O5 Ti2 102.46(8) . . ?
Ti1 O5 H5 114.8 . . ?
Ti1 O5 H5 114.8 2_655 . ?
Ti2 O5 Ti1 102.33(8) . 2_655 ?
Ti2 O5 H5 114.8 . . ?
Ti1 O6 Ti1 102.22(10) . 3_665 ?
Ti1 O6 Ti1 102.22(10) 2_655 . ?
Ti1 O6 Ti1 102.22(10) 2_655 3_665 ?
Ti1 O6 H6 116.0 2_655 . ?
Ti1 O6 H6 116.0 3_665 . ?
Ti1 O6 H6 116.0 . . ?
C5 C2 H2 120.0 . . ?
C5 C2 C8 120.0(2) . . ?
C8 C2 H2 120.0 . . ?
C6 C3 C11 117.7(2) . . ?
C17 C3 C6 118.2(2) . . ?
C17 C3 C11 124.1(2) . . ?
O3 C4 C18 119.0(2) . . ?
O3 C4 C25 120.2(3) . . ?
C25 C4 C18 120.8(3) . . ?
C2 C5 H5A 119.8 . . ?
C2 C5 C9 120.3(2) . . ?
C9 C5 H5A 119.8 . . ?
O1 C6 C3 117.8(2) . . ?
O1 C6 C10 120.8(2) . . ?
C10 C6 C3 121.4(2) . . ?
O2 C7 C13 118.7(2) . . ?
O2 C7 C16 120.5(2) . . ?
C16 C7 C13 120.7(2) . . ?
C2 C8 H8 119.6 . . ?
C2 C8 C11 120.8(2) . . ?
C11 C8 H8 119.6 . . ?
C5 C9 H9 120.2 . . ?
C5 C9 C15 119.6(3) . . ?
C15 C9 H9 120.2 . . ?
C6 C10 H10 120.3 . . ?
C23 C10 C6 119.3(2) . . ?
C23 C10 H10 120.3 . . ?
C8 C11 C3 121.3(2) . . ?
C8 C11 C15 118.7(2) . . ?
C15 C11 C3 119.6(2) . . ?
C16 C12 H12 119.7 . . ?
C19 C12 H12 119.7 . . ?
C19 C12 C16 120.6(3) . . ?
C7 C13 C18 118.4(2) . . ?
C14 C13 C7 118.9(3) . . ?
C14 C13 C18 122.8(3) . . ?
C13 C14 H14 119.6 . . ?
C19 C14 C13 120.8(3) . . ?
C19 C14 H14 119.6 . . ?
O4 C15 C9 120.3(2) . . ?
O4 C15 C11 119.2(2) . . ?
C9 C15 C11 120.5(2) . . ?
C7 C16 C12 119.2(3) . . ?
C7 C16 H16 120.4 . . ?
C12 C16 H16 120.4 . . ?
C3 C17 H17 119.7 . . ?
C3 C17 C29 120.5(3) . . ?
C29 C17 H17 119.7 . . ?
C4 C18 C13 119.5(2) . . ?
C20 C18 C4 118.3(3) . . ?
C20 C18 C13 122.0(3) . . ?
C12 C19 C14 119.8(3) . . ?
C12 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C18 C20 H20 119.3 . . ?
C18 C20 C27 121.3(3) . . ?
C27 C20 H20 119.3 . . ?
C25 C21 H21 119.6 . . ?
C27 C21 H21 119.6 . . ?
C27 C21 C25 120.8(3) . . ?
C10 C23 H23 119.9 . . ?
C10 C23 C29 120.2(3) . . ?
C29 C23 H23 119.9 . . ?
C4 C25 H25 120.4 . . ?
C21 C25 C4 119.2(3) . . ?
C21 C25 H25 120.4 . . ?
C20 C27 H27 120.2 . . ?
C21 C27 C20 119.6(3) . . ?
C21 C27 H27 120.2 . . ?
C17 C29 H29 119.8 . . ?
C23 C29 C17 120.3(3) . . ?
C23 C29 H29 119.8 . . ?
N3 C24 C26 180.0 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti1 O3 C4 -14.2(3) 2_655 . . . ?
Ti1 Ti1 O3 C4 -61.5(3) 3_665 . . . ?
Ti1 Ti1 O4 C15 -16.1(3) 3_665 . . . ?
Ti1 Ti1 O4 C15 -96.3(3) 2_655 . . . ?
Ti1 Ti2 O1 C6 -23.3(3) 2_655 . . . ?
Ti1 Ti2 O1 C6 -71.6(3) . . . . ?
Ti1 Ti2 O1 C6 -108.3(3) 3_665 . . . ?
Ti1 O2 C7 C13 128.8(3) 3_665 . . . ?
Ti1 O2 C7 C16 -53.3(4) 3_665 . . . ?
Ti1 O3 C4 C18 130.0(3) . . . . ?
Ti1 O3 C4 C25 -50.9(4) . . . . ?
Ti1 O4 C15 C9 -49.0(4) . . . . ?
Ti1 O4 C15 C11 132.0(2) . . . . ?
Ti2 Ti1 O3 C4 -93.6(3) . . . . ?
Ti2 Ti1 O4 C15 -62.9(3) . . . . ?
Ti2 O1 C6 C3 137.0(2) . . . . ?
Ti2 O1 C6 C10 -46.1(4) . . . . ?
O1 Ti2 O1 C6 162.8(2) 3_665 . . . ?
O1 Ti2 O1 C6 64.5(3) 2_655 . . . ?
O1 C6 C10 C23 -174.6(3) . . . . ?
O2 Ti1 O3 C4 76.1(3) 2_655 . . . ?
O2 Ti1 O4 C15 172.6(3) 2_655 . . . ?
O2 C7 C13 C14 177.0(2) . . . . ?
O2 C7 C13 C18 -3.4(4) . . . . ?
O2 C7 C16 C12 -176.9(2) . . . . ?
O3 Ti1 O4 C15 73.0(3) . . . . ?
O3 C4 C18 C13 -5.7(4) . . . . ?
O3 C4 C18 C20 178.4(3) . . . . ?
O3 C4 C25 C21 -178.7(3) . . . . ?
O4 Ti1 O3 C4 174.9(3) . . . . ?
O5 Ti1 O3 C4 -96.1(3) 3_665 . . . ?
O5 Ti1 O3 C4 -29.2(5) . . . . ?
O5 Ti1 O4 C15 -99.1(3) . . . . ?
O5 Ti1 O4 C15 -24.1(3) 3_665 . . . ?
O5 Ti2 O1 C6 -33.0(3) . . . . ?
O5 Ti2 O1 C6 -43.6(4) 2_655 . . . ?
O5 Ti2 O1 C6 -108.1(3) 3_665 . . . ?
O6 Ti1 O3 C4 -22.5(3) . . . . ?
O6 Ti1 O4 C15 -33.0(4) . . . . ?
C2 C5 C9 C15 0.1(4) . . . . ?
C2 C8 C11 C3 -173.9(2) . . . . ?
C2 C8 C11 C15 -0.5(4) . . . . ?
C3 C6 C10 C23 2.2(5) . . . . ?
C3 C11 C15 O4 -7.6(3) . . . . ?
C3 C11 C15 C9 173.4(2) . . . . ?
C3 C17 C29 C23 1.1(7) . . . . ?
C4 C18 C20 C27 0.4(4) . . . . ?
C5 C2 C8 C11 1.0(4) . . . . ?
C5 C9 C15 O4 -178.6(2) . . . . ?
C5 C9 C15 C11 0.3(4) . . . . ?
C6 C3 C11 C8 112.0(3) . . . . ?
C6 C3 C11 C15 -61.4(3) . . . . ?
C6 C3 C17 C29 0.6(5) . . . . ?
C6 C10 C23 C29 -0.4(6) . . . . ?
C7 C13 C14 C19 0.0(4) . . . . ?
C7 C13 C18 C4 -65.6(3) . . . . ?
C7 C13 C18 C20 110.2(3) . . . . ?
C8 C2 C5 C9 -0.8(4) . . . . ?
C8 C11 C15 O4 178.8(2) . . . . ?
C8 C11 C15 C9 -0.2(4) . . . . ?
C10 C23 C29 C17 -1.2(7) . . . . ?
C11 C3 C6 O1 -3.1(3) . . . . ?
C11 C3 C6 C10 -179.9(3) . . . . ?
C11 C3 C17 C29 178.1(4) . . . . ?
C13 C7 C16 C12 1.0(4) . . . . ?
C13 C14 C19 C12 0.9(4) . . . . ?
C13 C18 C20 C27 -175.5(3) . . . . ?
C14 C13 C18 C4 114.0(3) . . . . ?
C14 C13 C18 C20 -70.2(4) . . . . ?
C16 C7 C13 C14 -0.9(4) . . . . ?
C16 C7 C13 C18 178.7(2) . . . . ?
C16 C12 C19 C14 -0.8(4) . . . . ?
C17 C3 C6 O1 174.6(3) . . . . ?
C17 C3 C6 C10 -2.3(4) . . . . ?
C17 C3 C11 C8 -65.5(4) . . . . ?
C17 C3 C11 C15 121.1(3) . . . . ?
C18 C4 C25 C21 0.5(4) . . . . ?
C18 C13 C14 C19 -179.7(3) . . . . ?
C18 C20 C27 C21 0.4(5) . . . . ?
C19 C12 C16 C7 -0.1(4) . . . . ?
C25 C4 C18 C13 175.1(3) . . . . ?
C25 C4 C18 C20 -0.8(4) . . . . ?
C25 C21 C27 C20 -0.7(5) . . . . ?
C27 C21 C25 C4 0.3(5) . . . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.619(5)
2 0.381(5)

# start Validation Reply Form
_vrf_PLAT420_ptc-333             
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5       .     Please Check 
RESPONSE: The hydrogen on the oxygen atom is protonated hydrogen and
disordered, it is difficult to find a hydrogen bond acceptor.
;
# 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_dgg
_database_code_depnum_ccdc_archive 'CCDC 2211331'
loop_
_audit_author_name
_audit_author_address
'Xiao-Xue Liu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-12-22 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2022-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H72 Cu4 O16 Ti4'
_chemical_formula_sum            'C84 H72 Cu4 O16 Ti4'
_chemical_formula_weight         1783.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C168  Cu8  O32  Ti8  '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.9176(6)
_cell_length_b                   15.1046(5)
_cell_length_c                   18.7494(6)
_cell_angle_alpha                71.491(3)
_cell_angle_beta                 74.871(3)
_cell_angle_gamma                60.432(4)
_cell_volume                     3456.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20642
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.0080
_cell_measurement_theta_min      1.9320
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    1.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 1 0.0515
15 -5 -2 0.0515
19 18 11 0.0563
-17 2 0 0.0419
2 19 11 0.0493
-2 -2 24 0.0364
-13 -21 -12 0.0782
-7 -20 -13 0.0699
-21 -11 -10 0.0766
-17 -16 -18 0.0830
8 6 -20 0.0416

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0017 1.9985 0.9998 0.0083 0.0406 -0.1007
15.0090 -5.2148 -2.4871 0.0895 0.3854 0.9184
18.7941 17.5133 11.0519 0.1289 0.9888 -0.0754
-17.1746 2.0041 -0.3484 -0.0717 -0.5317 -0.8439
2.1086 19.2062 10.5758 0.0585 0.4670 -0.8823
-1.5786 -1.5017 24.0378 -0.9818 0.1286 -0.1395
-13.4212 -20.7210 -12.2749 -0.1156 -0.8752 0.4698
-7.4537 -20.4973 -13.4320 -0.0192 -0.6865 0.7269
-20.8414 -11.0413 -10.2575 -0.0228 -0.9450 -0.3262
-17.4571 -15.9700 -17.8507 0.1821 -0.9781 0.1006
7.7637 5.9373 -19.7590 0.9680 0.1810 0.1740

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64963
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.501
_diffrn_reflns_theta_min         2.073
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  28.00   0.50    9.34    --   -5.15 -99.00  90.00   92
  2  ω    -79.00  10.00   0.50    9.34    --   -5.15 -38.00 150.00  178
  3  ω     -8.00  80.00   0.50    9.34    --    6.56  38.00  90.00  176
  4  ω    -18.00  40.00   0.50    9.34    --    6.56 -99.00 -30.00  116
  5  ω    -18.00  40.00   0.50    9.34    --    6.56 -99.00   0.00  116
  6  ω    -18.00  40.00   0.50    9.34    --    6.56 -99.00-180.00  116
  7  ω    -56.00  24.00   0.50    9.34    --    6.56 -77.00 -90.00  160
  8  ω    -14.00  73.00   0.50    9.34    --    6.56  77.00 150.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0077195000
_diffrn_orient_matrix_UB_12      0.0235996000
_diffrn_orient_matrix_UB_13      -0.0388646000
_diffrn_orient_matrix_UB_21      0.0326600000
_diffrn_orient_matrix_UB_22      0.0160499000
_diffrn_orient_matrix_UB_23      0.0084954000
_diffrn_orient_matrix_UB_31      0.0437131000
_diffrn_orient_matrix_UB_32      -0.0474909000
_diffrn_orient_matrix_UB_33      -0.0058990000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12796
_reflns_number_total             17782
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.042
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         17782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1199P)²+18.0347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2363
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C010(H010), C013(H013), C014(H014), C016(H016), C017(H017),
 C018(H018), C019(H019), C01C(H01C), C01G(H01G), C01H(H01H), C01I(H01I),
 C01L(H01L), C01M(H01M), C01S(H01S), C01T(H01T), C01U(H01U), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C022(H022), C024(H024), C026(H026), C02D(H02D),
 C02E(H02E), C02H(H02L), C02I(H02M), C02L(H02N), C02U(H02X), C02X(H02)
2.b Idealised Me refined as rotating group:
 C01J(H01A,H01B,H01D), C027(H02A,H02B,H02C), C02F(H02F,H02G,H02H), C02G(H02I,
 H02J,H02K), C02O(H02O,H02P,H02Q), C02P(H02R,H02S,H02T), C02R(H02U,H02V,H02W),
 C02V(H02Y,H,HA), C02W(H02Z,HB,HC), C02Y(H1,HD,HE), C02Z(H2,HF,HG), C030(H03A,
 H03B,H03C)
;
_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
Cu3 Cu 0.66198(5) 0.66610(5) 0.50504(4) 0.01942(16) Uani 1 1 d . . . . .
Cu1 Cu 0.77511(6) 0.51090(6) 0.22347(5) 0.02546(18) Uani 1 1 d . . . . .
Cu2 Cu 0.91439(6) 0.81010(6) 0.23609(5) 0.02483(18) Uani 1 1 d . . . . .
Cu4 Cu 0.46701(6) 0.95050(6) 0.22540(4) 0.02279(18) Uani 1 1 d . . . . .
Ti05 Ti 0.66863(8) 0.85118(7) 0.33586(6) 0.0158(2) Uani 1 1 d . . . . .
Ti06 Ti 0.59372(7) 0.69549(7) 0.32917(6) 0.0155(2) Uani 1 1 d . . . . .
Ti07 Ti 0.82904(7) 0.62052(7) 0.33412(6) 0.0152(2) Uani 1 1 d . . . . .
Ti08 Ti 0.72647(7) 0.77099(7) 0.18841(6) 0.0155(2) Uani 1 1 d . . . . .
O009 O 0.4783(3) 0.7540(3) 0.3992(2) 0.0189(8) Uani 1 1 d . . . . .
O00A O 0.9117(3) 0.6341(3) 0.3856(2) 0.0187(8) Uani 1 1 d . . . . .
O00B O 0.5128(3) 0.7119(3) 0.2599(2) 0.0172(8) Uani 1 1 d . . . . .
O00C O 0.8320(3) 0.4985(3) 0.4029(2) 0.0200(8) Uani 1 1 d . . . . .
O00D O 0.9433(3) 0.5495(3) 0.2674(2) 0.0199(8) Uani 1 1 d . . . . .
O00E O 0.5365(3) 0.9260(3) 0.3829(2) 0.0204(8) Uani 1 1 d . . . . .
O00F O 0.6010(3) 0.8293(3) 0.2652(2) 0.0169(8) Uani 1 1 d . . . . .
O00G O 0.6862(3) 0.7043(3) 0.3869(2) 0.0162(7) Uani 1 1 d . . . . .
O00H O 0.6638(3) 0.7476(3) 0.1259(2) 0.0185(8) Uani 1 1 d . . . . .
O00I O 0.6747(3) 0.9731(3) 0.2720(2) 0.0201(8) Uani 1 1 d . . . . .
O00J O 0.7349(3) 0.6368(3) 0.2640(2) 0.0169(8) Uani 1 1 d . . . . .
O00K O 0.7390(3) 0.8448(3) 0.4083(2) 0.0183(8) Uani 1 1 d . . . . .
O00L O 0.6935(3) 0.9085(3) 0.1333(2) 0.0186(8) Uani 1 1 d . . . . .
O00M O 0.7970(3) 0.7678(3) 0.2690(2) 0.0160(7) Uani 1 1 d . . . . .
O00N O 0.6144(3) 0.5582(3) 0.3746(2) 0.0198(8) Uani 1 1 d . . . . .
O00O O 0.8589(3) 0.7155(3) 0.1315(2) 0.0187(8) Uani 1 1 d . . . . .
C00P C 0.3868(5) 0.8689(5) 0.5634(4) 0.0230(12) Uani 1 1 d . . . . .
H00P H 0.345587 0.935541 0.575339 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.5568(4) 0.6772(4) 0.1178(3) 0.0197(11) Uani 1 1 d . . . . .
C00R C 0.7954(5) 0.6774(5) 0.6288(4) 0.0253(13) Uani 1 1 d . . . . .
C00S C 0.8776(5) 0.6803(5) 0.5716(4) 0.0242(12) Uani 1 1 d . . . . .
H00S H 0.946847 0.642890 0.583730 0.029 Uiso 1 1 calc R U . . .
C00T C 0.3005(5) 1.1095(5) 0.2932(4) 0.0240(12) Uani 1 1 d . . . . .
H00T H 0.279417 1.162137 0.248431 0.029 Uiso 1 1 calc R U . . .
C00U C 0.5500(5) 0.5954(5) 0.1056(4) 0.0244(12) Uani 1 1 d . . . . .
H00U H 0.483184 0.602067 0.105741 0.029 Uiso 1 1 calc R U . . .
C00V C 1.0330(4) 0.6986(4) 0.3132(3) 0.0200(11) Uani 1 1 d . . . . .
H00V H 1.047004 0.663541 0.274689 0.024 Uiso 1 1 calc R U . . .
C00W C 1.1389(5) 0.6072(5) 0.1212(4) 0.0234(12) Uani 1 1 d . . . . .
H00W H 1.198376 0.541393 0.121994 0.028 Uiso 1 1 calc R U . . .
C00X C 0.7298(4) 0.3833(4) 0.4202(3) 0.0197(11) Uani 1 1 d . . . . .
C00Y C 0.7464(5) 0.5765(5) 0.1024(3) 0.0201(11) Uani 1 1 d . . . . .
H00Y H 0.813305 0.570259 0.101195 0.024 Uiso 1 1 calc R U . . .
C00Z C 0.6377(5) 0.5027(5) 0.0928(4) 0.0260(13) Uani 1 1 d . . . . .
C010 C 0.5350(5) 1.1864(5) 0.1204(3) 0.0241(12) Uani 1 1 d . . . . .
H010 H 0.540892 1.244215 0.124805 0.029 Uiso 1 1 calc R U . . .
C011 C 1.0670(5) 0.8077(5) 0.3627(4) 0.0253(13) Uani 1 1 d . . . . .
C012 C 0.9424(4) 0.7411(4) 0.4340(3) 0.0189(11) Uani 1 1 d . . . . .
C013 C 0.4866(4) 0.6845(5) 0.6030(3) 0.0212(12) Uani 1 1 d . . . . .
H013 H 0.513829 0.624067 0.642141 0.025 Uiso 1 1 calc R U . . .
C014 C 0.9959(5) 0.7978(5) 0.4271(4) 0.0233(12) Uani 1 1 d . . . . .
H014 H 0.984196 0.830306 0.466715 0.028 Uiso 1 1 calc R U . . .
C015 C 0.4371(4) 0.9778(4) 0.3694(3) 0.0180(11) Uani 1 1 d . . . . .
C016 C 1.0851(5) 0.7584(5) 0.3065(4) 0.0251(13) Uani 1 1 d . . . . .
H016 H 1.133004 0.764472 0.262739 0.030 Uiso 1 1 calc R U . . .
C017 C 0.7921(4) 0.5081(4) 0.5328(3) 0.0211(12) Uani 1 1 d . . . . .
H017 H 0.828085 0.548444 0.524357 0.025 Uiso 1 1 calc R U . . .
C018 C 0.3970(5) 0.8484(5) 0.0854(4) 0.0221(12) Uani 1 1 d . . . . .
H018 H 0.407368 0.838226 0.035891 0.027 Uiso 1 1 calc R U . . .
C019 C 0.4060(5) 1.0567(4) 0.3036(3) 0.0225(12) Uani 1 1 d . . . . .
H019 H 0.455581 1.074055 0.266708 0.027 Uiso 1 1 calc R U . . .
C01A C 0.8593(5) 0.7369(4) 0.4974(3) 0.0208(11) Uani 1 1 d . . . . .
C01B C 0.2261(5) 1.0866(5) 0.3466(4) 0.0275(13) Uani 1 1 d . . . . .
C01C C 0.7881(5) 0.2820(4) 0.4090(4) 0.0237(12) Uani 1 1 d . . . . .
H01C H 0.826974 0.228342 0.447764 0.028 Uiso 1 1 calc R U . . .
C01D C 0.7912(5) 0.2568(5) 0.3431(4) 0.0289(14) Uani 1 1 d . . . . .
C01E C 0.3637(4) 0.9510(4) 0.4234(3) 0.0208(11) Uani 1 1 d . . . . .
C01F C 0.6881(5) 0.4231(5) 0.6193(4) 0.0247(13) Uani 1 1 d . . . . .
C01G C 0.2986(5) 0.9530(5) 0.1776(4) 0.0239(12) Uani 1 1 d . . . . .
H01G H 0.242348 1.014400 0.191327 0.029 Uiso 1 1 calc R U . . .
C01H C 0.5184(5) 1.0177(5) 0.1058(3) 0.0209(11) Uani 1 1 d . . . . .
H01H H 0.512599 0.960562 0.099942 0.025 Uiso 1 1 calc R U . . .
C01I C 0.7438(5) 0.4803(4) 0.6055(4) 0.0220(12) Uani 1 1 d . . . . .
H01I H 0.749128 0.500936 0.646457 0.026 Uiso 1 1 calc R U . . .
C01J C 0.3511(6) 1.3095(5) 0.0932(4) 0.0344(15) Uani 1 1 d . . . . .
H01A H 0.333210 1.335662 0.139158 0.052 Uiso 1 1 calc R U . . .
H01B H 0.291445 1.305524 0.084379 0.052 Uiso 1 1 calc R U . . .
H01D H 0.369443 1.357093 0.049772 0.052 Uiso 1 1 calc R U . . .
C01K C 0.4025(4) 0.8614(4) 0.4890(4) 0.0211(12) Uani 1 1 d . . . . .
C01L C 0.7361(5) 0.4946(5) 0.0902(4) 0.0242(12) Uani 1 1 d . . . . .
H01L H 0.796487 0.433335 0.080253 0.029 Uiso 1 1 calc R U . . .
C01M C 0.6944(5) 0.7330(5) 0.6103(4) 0.0249(12) Uani 1 1 d . . . . .
H01M H 0.638742 0.732220 0.648783 0.030 Uiso 1 1 calc R U . . .
C01N C 0.3131(5) 0.9388(5) 0.1049(4) 0.0275(13) Uani 1 1 d . . . . .
C01O C 1.0229(4) 0.5188(4) 0.1449(3) 0.0203(11) Uani 1 1 d . . . . .
C01P C 0.4656(4) 0.7732(4) 0.1366(3) 0.0203(11) Uani 1 1 d . . . . .
C01Q C 0.4295(5) 0.7819(5) 0.6213(3) 0.0235(12) Uani 1 1 d . . . . .
C01R C 0.4629(4) 0.7627(4) 0.4710(3) 0.0184(11) Uani 1 1 d . . . . .
C01S C 1.0561(5) 0.4564(5) 0.0944(4) 0.0256(13) Uani 1 1 d . . . . .
H01S H 1.095078 0.471351 0.047375 0.031 Uiso 1 1 calc R U . . .
C01T C 0.7350(5) 0.3360(5) 0.2861(4) 0.0253(13) Uani 1 1 d . . . . .
H01T H 0.737900 0.319981 0.240193 0.030 Uiso 1 1 calc R U . . .
C01U C 0.6744(5) 0.4388(5) 0.2953(4) 0.0229(12) Uani 1 1 d . . . . .
H01U H 0.635475 0.492161 0.256515 0.028 Uiso 1 1 calc R U . . .
C01V C 0.4499(4) 0.7878(4) 0.2104(3) 0.0189(11) Uani 1 1 d . . . . .
C01W C 0.2592(5) 1.0080(5) 0.4119(4) 0.0235(12) Uani 1 1 d . . . . .
H01W H 0.208889 0.992907 0.449461 0.028 Uiso 1 1 calc R U . . .
C01X C 0.5051(4) 0.6730(4) 0.5286(3) 0.0200(11) Uani 1 1 d . . . . .
H01X H 0.545368 0.605975 0.517154 0.024 Uiso 1 1 calc R U . . .
C01Y C 0.6857(5) 0.3898(4) 0.5591(4) 0.0250(13) Uani 1 1 d . . . . .
H01Y H 0.650364 0.348701 0.567911 0.030 Uiso 1 1 calc R U . . .
C01Z C 0.9613(4) 0.6915(4) 0.3762(3) 0.0197(11) Uani 1 1 d . . . . .
C020 C 1.1530(5) 0.6954(5) 0.1117(4) 0.0257(13) Uani 1 1 d . . . . .
C021 C 0.9673(4) 0.4946(4) 0.2159(4) 0.0200(11) Uani 1 1 d . . . . .
C022 C 0.9447(4) 0.4108(4) 0.2327(3) 0.0209(11) Uani 1 1 d . . . . .
H022 H 0.906716 0.394771 0.280016 0.025 Uiso 1 1 calc R U . . .
C023 C 0.6721(4) 0.4617(4) 0.3632(3) 0.0182(11) Uani 1 1 d . . . . .
C024 C 0.3659(4) 0.8777(5) 0.2310(4) 0.0207(11) Uani 1 1 d . . . . .
H024 H 0.354582 0.887770 0.280747 0.025 Uiso 1 1 calc R U . . .
C025 C 0.7553(4) 0.7911(4) 0.4804(3) 0.0182(11) Uani 1 1 d . . . . .
C026 C 0.4347(5) 1.1181(5) 0.0952(4) 0.0253(13) Uani 1 1 d . . . . .
H026 H 0.372151 1.128248 0.082550 0.030 Uiso 1 1 calc R U . . .
C027 C 0.1127(5) 1.1457(5) 0.3364(5) 0.0369(16) Uani 1 1 d . . . . .
H02A H 0.089777 1.220712 0.328662 0.055 Uiso 1 1 calc R U . . .
H02B H 0.072087 1.122829 0.381817 0.055 Uiso 1 1 calc R U . . .
H02C H 0.102245 1.132089 0.292244 0.055 Uiso 1 1 calc R U . . .
C028 C 0.6570(4) 0.6672(4) 0.1161(3) 0.0186(11) Uani 1 1 d . . . . .
C029 C 0.7328(4) 0.4144(4) 0.4867(3) 0.0201(11) Uani 1 1 d . . . . .
C02A C 0.6203(5) 1.0875(4) 0.1317(3) 0.0215(12) Uani 1 1 d . . . . .
C02B C 1.0408(4) 0.6119(5) 0.1295(3) 0.0202(11) Uani 1 1 d . . . . .
C02C C 1.0344(5) 0.3716(5) 0.1102(4) 0.0266(13) Uani 1 1 d . . . . .
C02D C 0.6724(5) 0.7901(4) 0.5366(3) 0.0207(11) Uani 1 1 d . . . . .
H02D H 0.602921 0.827254 0.524944 0.025 Uiso 1 1 calc R U . . .
C02E C 0.7887(5) 1.1025(5) 0.1079(4) 0.0297(14) Uani 1 1 d . . . . .
H02E H 0.771248 1.147950 0.059945 0.036 Uiso 1 1 calc R U . . .
C02F C 0.6263(7) 0.4143(6) 0.0829(5) 0.0417(18) Uani 1 1 d . . . . .
H02F H 0.689730 0.370959 0.054203 0.063 Uiso 1 1 calc R U . . .
H02G H 0.567004 0.442330 0.055274 0.063 Uiso 1 1 calc R U . . .
H02H H 0.614675 0.371830 0.132781 0.063 Uiso 1 1 calc R U . . .
C02G C 1.2595(6) 0.6865(7) 0.1054(5) 0.0404(18) Uani 1 1 d . . . . .
H02I H 1.297913 0.672513 0.055972 0.061 Uiso 1 1 calc R U . . .
H02J H 1.296746 0.629124 0.145791 0.061 Uiso 1 1 calc R U . . .
H02K H 1.253261 0.752017 0.110401 0.061 Uiso 1 1 calc R U . . .
C02H C 1.0656(5) 0.7909(5) 0.1084(4) 0.0255(13) Uani 1 1 d . . . . .
H02L H 1.073680 0.851848 0.101168 0.031 Uiso 1 1 calc R U . . .
C02I C 0.9648(5) 0.8005(5) 0.1155(3) 0.0220(12) Uani 1 1 d . . . . .
H02M H 0.905884 0.866901 0.113061 0.026 Uiso 1 1 calc R U . . .
C02J C 0.9528(4) 0.7104(5) 0.1262(3) 0.0201(11) Uani 1 1 d . . . . .
C02K C 0.4415(5) 1.2033(5) 0.1029(4) 0.0256(13) Uani 1 1 d . . . . .
C02L C 0.9785(5) 0.3499(5) 0.1791(4) 0.0249(13) Uani 1 1 d . . . . .
H02N H 0.962720 0.292813 0.190512 0.030 Uiso 1 1 calc R U . . .
C02M C 0.6111(5) 1.0020(4) 0.1250(3) 0.0204(11) Uani 1 1 d . . . . .
C02N C 0.7861(4) 0.4751(4) 0.4732(3) 0.0191(11) Uani 1 1 d . . . . .
C02O C 0.6363(6) 0.3971(6) 0.6976(4) 0.0323(15) Uani 1 1 d . . . . .
H02O H 0.674867 0.322573 0.719964 0.049 Uiso 1 1 calc R U . . .
H02P H 0.564927 0.413099 0.694918 0.049 Uiso 1 1 calc R U . . .
H02Q H 0.635199 0.438509 0.729104 0.049 Uiso 1 1 calc R U . . .
C02P C 0.8549(6) 0.1454(5) 0.3345(5) 0.0388(17) Uani 1 1 d . . . . .
H02R H 0.907457 0.107515 0.369501 0.058 Uiso 1 1 calc R U . . .
H02S H 0.889322 0.144686 0.282276 0.058 Uiso 1 1 calc R U . . .
H02T H 0.809430 0.111758 0.346050 0.058 Uiso 1 1 calc R U . . .
C02Q C 0.7199(5) 1.0659(4) 0.1532(4) 0.0245(12) Uani 1 1 d . . . . .
C02R C 0.8144(6) 0.6153(5) 0.7086(4) 0.0323(15) Uani 1 1 d . . . . .
H02U H 0.867696 0.543678 0.707473 0.048 Uiso 1 1 calc R U . . .
H02V H 0.749733 0.614211 0.737441 0.048 Uiso 1 1 calc R U . . .
H02W H 0.837952 0.647636 0.732712 0.048 Uiso 1 1 calc R U . . .
C02S C 0.7448(5) 1.0020(4) 0.2252(4) 0.0219(12) Uani 1 1 d . . . . .
C02T C 0.8840(6) 1.0753(6) 0.1299(4) 0.0362(16) Uani 1 1 d . . . . .
C02U C 0.9091(5) 1.0102(5) 0.2002(4) 0.0305(14) Uani 1 1 d . . . . .
H02X H 0.973770 0.990357 0.215323 0.037 Uiso 1 1 calc R U . . .
C02V C 1.1239(6) 0.8700(6) 0.3571(5) 0.0369(16) Uani 1 1 d . . . . .
H02Y H 1.084431 0.919634 0.390121 0.055 Uiso 1 1 calc R U . . .
H H 1.131088 0.908203 0.304580 0.055 Uiso 1 1 calc R U . . .
HA H 1.192929 0.822398 0.373059 0.055 Uiso 1 1 calc R U . . .
C02W C 0.4155(6) 0.7910(5) 0.7012(4) 0.0335(15) Uani 1 1 d . . . . .
H02Z H 0.343176 0.809013 0.723453 0.050 Uiso 1 1 calc R U . . .
HB H 0.432810 0.845642 0.701355 0.050 Uiso 1 1 calc R U . . .
HC H 0.461490 0.724160 0.731074 0.050 Uiso 1 1 calc R U . . .
C02X C 0.8398(5) 0.9734(5) 0.2495(4) 0.0241(12) Uani 1 1 d . . . . .
H02 H 0.856308 0.930143 0.298268 0.029 Uiso 1 1 calc R U . . .
C02Y C 1.0754(7) 0.3057(6) 0.0530(5) 0.0417(18) Uani 1 1 d . . . . .
H1 H 1.046487 0.348850 0.005412 0.063 Uiso 1 1 calc R U . . .
HD H 1.055297 0.248779 0.072295 0.063 Uiso 1 1 calc R U . . .
HE H 1.151374 0.276348 0.043774 0.063 Uiso 1 1 calc R U . . .
C02Z C 0.2427(6) 1.0205(6) 0.0473(5) 0.0442(19) Uani 1 1 d . . . . .
H2 H 0.275261 1.064603 0.014441 0.066 Uiso 1 1 calc R U . . .
HF H 0.176183 1.063802 0.073329 0.066 Uiso 1 1 calc R U . . .
HG H 0.230884 0.986476 0.016499 0.066 Uiso 1 1 calc R U . . .
C030 C 0.9577(9) 1.1161(10) 0.0801(6) 0.070(3) Uani 1 1 d . . . . .
H03A H 0.994275 1.078514 0.039229 0.105 Uiso 1 1 calc R U . . .
H03B H 1.008283 1.105775 0.110187 0.105 Uiso 1 1 calc R U . . .
H03C H 0.919053 1.190772 0.058354 0.105 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 O00G 2.085(4) . ?
Cu3 C017 2.214(5) . ?
Cu3 C01X 2.221(6) . ?
Cu3 C02D 2.218(6) . ?
Cu1 O00J 2.026(4) . ?
Cu1 C00Y 2.232(6) . ?
Cu1 C01U 2.210(6) . ?
Cu1 C022 2.237(6) . ?
Cu2 O00M 2.036(4) . ?
Cu2 C00V 2.215(6) . ?
Cu2 C02I 2.216(6) . ?
Cu2 C02X 2.220(6) . ?
Cu4 O00F 2.050(4) . ?
Cu4 C019 2.215(6) . ?
Cu4 C01H 2.252(6) . ?
Cu4 C024 2.230(6) . ?
Ti05 Ti06 3.1061(14) . ?
Ti05 Ti07 3.1095(14) . ?
Ti05 Ti08 3.1150(14) . ?
Ti05 O00E 1.862(4) . ?
Ti05 O00F 2.047(4) . ?
Ti05 O00G 2.029(4) . ?
Ti05 O00I 1.881(4) . ?
Ti05 O00K 1.875(4) . ?
Ti05 O00M 2.048(4) . ?
Ti06 Ti07 3.1296(14) . ?
Ti06 Ti08 3.1269(14) . ?
Ti06 O009 1.878(4) . ?
Ti06 O00B 1.877(4) . ?
Ti06 O00F 2.036(4) . ?
Ti06 O00G 2.035(4) . ?
Ti06 O00J 2.054(4) . ?
Ti06 O00N 1.872(4) . ?
Ti07 Ti08 3.1269(14) . ?
Ti07 O00A 1.869(4) . ?
Ti07 O00C 1.871(4) . ?
Ti07 O00D 1.885(4) . ?
Ti07 O00G 2.038(4) . ?
Ti07 O00J 2.044(4) . ?
Ti07 O00M 2.049(4) . ?
Ti08 O00F 2.030(4) . ?
Ti08 O00H 1.880(4) . ?
Ti08 O00J 2.037(4) . ?
Ti08 O00L 1.875(4) . ?
Ti08 O00M 2.031(4) . ?
Ti08 O00O 1.891(4) . ?
O009 C01R 1.342(7) . ?
O00A C01Z 1.341(7) . ?
O00B C01V 1.332(7) . ?
O00C C02N 1.343(7) . ?
O00D C021 1.335(7) . ?
O00E C015 1.341(7) . ?
O00H C028 1.338(7) . ?
O00I C02S 1.335(7) . ?
O00K C025 1.351(7) . ?
O00L C02M 1.333(7) . ?
O00N C023 1.332(7) . ?
O00O C02J 1.343(7) . ?
C00P H00P 0.9500 . ?
C00P C01K 1.384(9) . ?
C00P C01Q 1.394(8) . ?
C00Q C00U 1.381(9) . ?
C00Q C01P 1.485(8) . ?
C00Q C028 1.419(8) . ?
C00R C00S 1.412(9) . ?
C00R C01M 1.391(9) . ?
C00R C02R 1.505(9) . ?
C00S H00S 0.9500 . ?
C00S C01A 1.397(8) . ?
C00T H00T 0.9500 . ?
C00T C019 1.405(9) . ?
C00T C01B 1.390(9) . ?
C00U H00U 0.9500 . ?
C00U C00Z 1.403(9) . ?
C00V H00V 0.9500 . ?
C00V C016 1.416(8) . ?
C00V C01Z 1.387(8) . ?
C00W H00W 0.9500 . ?
C00W C020 1.400(9) . ?
C00W C02B 1.399(8) . ?
C00X C01C 1.392(8) . ?
C00X C023 1.398(8) . ?
C00X C029 1.485(9) . ?
C00Y H00Y 0.9500 . ?
C00Y C01L 1.411(9) . ?
C00Y C028 1.401(8) . ?
C00Z C01L 1.400(9) . ?
C00Z C02F 1.498(9) . ?
C010 H010 0.9500 . ?
C010 C02A 1.399(8) . ?
C010 C02K 1.397(9) . ?
C011 C014 1.407(9) . ?
C011 C016 1.375(10) . ?
C011 C02V 1.514(9) . ?
C012 C014 1.391(8) . ?
C012 C01A 1.489(8) . ?
C012 C01Z 1.400(9) . ?
C013 H013 0.9500 . ?
C013 C01Q 1.392(9) . ?
C013 C01X 1.399(9) . ?
C014 H014 0.9500 . ?
C015 C019 1.407(8) . ?
C015 C01E 1.409(8) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01I 1.406(8) . ?
C017 C02N 1.398(9) . ?
C018 H018 0.9500 . ?
C018 C01N 1.398(9) . ?
C018 C01P 1.390(8) . ?
C019 H019 0.9500 . ?
C01A C025 1.421(8) . ?
C01B C01W 1.402(9) . ?
C01B C027 1.506(9) . ?
C01C H01C 0.9500 . ?
C01C C01D 1.388(10) . ?
C01D C01T 1.393(10) . ?
C01D C02P 1.508(9) . ?
C01E C01K 1.491(8) . ?
C01E C01W 1.396(8) . ?
C01F C01I 1.398(8) . ?
C01F C01Y 1.390(10) . ?
C01F C02O 1.499(9) . ?
C01G H01G 0.9500 . ?
C01G C01N 1.390(10) . ?
C01G C024 1.408(9) . ?
C01H H01H 0.9500 . ?
C01H C026 1.403(9) . ?
C01H C02M 1.407(8) . ?
C01I H01I 0.9500 . ?
C01J H01A 0.9800 . ?
C01J H01B 0.9800 . ?
C01J H01D 0.9800 . ?
C01J C02K 1.495(9) . ?
C01K C01R 1.409(8) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C02D 1.400(8) . ?
C01N C02Z 1.503(9) . ?
C01O C01S 1.376(9) . ?
C01O C021 1.417(8) . ?
C01O C02B 1.484(8) . ?
C01P C01V 1.411(9) . ?
C01Q C02W 1.498(9) . ?
C01R C01X 1.408(8) . ?
C01S H01S 0.9500 . ?
C01S C02C 1.398(9) . ?
C01T H01T 0.9500 . ?
C01T C01U 1.401(9) . ?
C01U H01U 0.9500 . ?
C01U C023 1.410(9) . ?
C01V C024 1.402(8) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C029 1.383(9) . ?
C020 C02G 1.503(9) . ?
C020 C02H 1.383(9) . ?
C021 C022 1.389(8) . ?
C022 H022 0.9500 . ?
C022 C02L 1.405(9) . ?
C024 H024 0.9500 . ?
C025 C02D 1.403(8) . ?
C026 H026 0.9500 . ?
C026 C02K 1.393(9) . ?
C027 H02A 0.9800 . ?
C027 H02B 0.9800 . ?
C027 H02C 0.9800 . ?
C029 C02N 1.415(8) . ?
C02A C02M 1.411(8) . ?
C02A C02Q 1.491(9) . ?
C02B C02J 1.414(8) . ?
C02C C02L 1.382(9) . ?
C02C C02Y 1.500(9) . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02E C02Q 1.374(9) . ?
C02E C02T 1.407(10) . ?
C02F H02F 0.9800 . ?
C02F H02G 0.9800 . ?
C02F H02H 0.9800 . ?
C02G H02I 0.9800 . ?
C02G H02J 0.9800 . ?
C02G H02K 0.9800 . ?
C02H H02L 0.9500 . ?
C02H C02I 1.412(9) . ?
C02I H02M 0.9500 . ?
C02I C02J 1.403(8) . ?
C02L H02N 0.9500 . ?
C02O H02O 0.9800 . ?
C02O H02P 0.9800 . ?
C02O H02Q 0.9800 . ?
C02P H02R 0.9800 . ?
C02P H02S 0.9800 . ?
C02P H02T 0.9800 . ?
C02Q C02S 1.405(9) . ?
C02R H02U 0.9800 . ?
C02R H02V 0.9800 . ?
C02R H02W 0.9800 . ?
C02S C02X 1.418(8) . ?
C02T C02U 1.385(10) . ?
C02T C030 1.493(11) . ?
C02U H02X 0.9500 . ?
C02U C02X 1.405(9) . ?
C02V H02Y 0.9800 . ?
C02V H 0.9800 . ?
C02V HA 0.9800 . ?
C02W H02Z 0.9800 . ?
C02W HB 0.9800 . ?
C02W HC 0.9800 . ?
C02X H02 0.9500 . ?
C02Y H1 0.9800 . ?
C02Y HD 0.9800 . ?
C02Y HE 0.9800 . ?
C02Z H2 0.9800 . ?
C02Z HF 0.9800 . ?
C02Z HG 0.9800 . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?

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
O00G Cu3 C017 102.5(2) . . ?
O00G Cu3 C01X 102.57(19) . . ?
O00G Cu3 C02D 102.99(18) . . ?
C017 Cu3 C01X 115.5(2) . . ?
C017 Cu3 C02D 114.9(2) . . ?
C02D Cu3 C01X 115.5(2) . . ?
O00J Cu1 C00Y 104.58(19) . . ?
O00J Cu1 C01U 105.4(2) . . ?
O00J Cu1 C022 105.67(19) . . ?
C00Y Cu1 C022 111.1(2) . . ?
C01U Cu1 C00Y 114.6(2) . . ?
C01U Cu1 C022 114.4(2) . . ?
O00M Cu2 C00V 105.85(19) . . ?
O00M Cu2 C02I 104.69(19) . . ?
O00M Cu2 C02X 104.30(19) . . ?
C00V Cu2 C02I 114.9(2) . . ?
C00V Cu2 C02X 113.8(2) . . ?
C02I Cu2 C02X 112.0(2) . . ?
O00F Cu4 C019 104.6(2) . . ?
O00F Cu4 C01H 104.63(19) . . ?
O00F Cu4 C024 105.27(19) . . ?
C019 Cu4 C01H 114.3(2) . . ?
C019 Cu4 C024 113.8(2) . . ?
C024 Cu4 C01H 113.0(2) . . ?
Ti06 Ti05 Ti07 60.46(3) . . ?
Ti06 Ti05 Ti08 60.35(3) . . ?
Ti07 Ti05 Ti08 60.31(3) . . ?
O00E Ti05 Ti06 87.98(13) . . ?
O00E Ti05 Ti07 139.12(13) . . ?
O00E Ti05 Ti08 127.85(13) . . ?
O00E Ti05 O00F 88.70(17) . . ?
O00E Ti05 O00G 98.90(17) . . ?
O00E Ti05 O00I 92.82(18) . . ?
O00E Ti05 O00K 94.88(18) . . ?
O00E Ti05 O00M 167.80(17) . . ?
O00F Ti05 Ti06 40.33(10) . . ?
O00F Ti05 Ti07 83.00(11) . . ?
O00F Ti05 Ti08 39.98(11) . . ?
O00F Ti05 O00M 79.13(16) . . ?
O00G Ti05 Ti06 40.23(11) . . ?
O00G Ti05 Ti07 40.24(11) . . ?
O00G Ti05 Ti08 82.97(12) . . ?
O00G Ti05 O00F 79.54(15) . . ?
O00G Ti05 O00M 79.86(15) . . ?
O00I Ti05 Ti06 136.46(14) . . ?
O00I Ti05 Ti07 127.78(14) . . ?
O00I Ti05 Ti08 86.13(13) . . ?
O00I Ti05 O00F 96.14(17) . . ?
O00I Ti05 O00G 167.37(18) . . ?
O00I Ti05 O00M 87.68(17) . . ?
O00K Ti05 Ti06 129.70(12) . . ?
O00K Ti05 Ti07 87.81(12) . . ?
O00K Ti05 Ti08 137.26(13) . . ?
O00K Ti05 O00F 169.42(16) . . ?
O00K Ti05 O00G 90.06(16) . . ?
O00K Ti05 O00I 93.63(18) . . ?
O00K Ti05 O00M 97.26(17) . . ?
O00M Ti05 Ti06 83.30(11) . . ?
O00M Ti05 Ti07 40.63(10) . . ?
O00M Ti05 Ti08 40.00(11) . . ?
Ti05 Ti06 Ti07 59.82(3) . . ?
Ti05 Ti06 Ti08 59.97(3) . . ?
Ti08 Ti06 Ti07 59.97(3) . . ?
O009 Ti06 Ti05 88.55(13) . . ?
O009 Ti06 Ti07 129.23(13) . . ?
O009 Ti06 Ti08 138.18(13) . . ?
O009 Ti06 O00F 98.52(17) . . ?
O009 Ti06 O00G 90.06(17) . . ?
O009 Ti06 O00J 169.00(17) . . ?
O00B Ti06 Ti05 127.76(12) . . ?
O00B Ti06 Ti07 136.78(13) . . ?
O00B Ti06 Ti08 86.45(12) . . ?
O00B Ti06 O009 93.81(18) . . ?
O00B Ti06 O00F 87.73(16) . . ?
O00B Ti06 O00G 167.21(17) . . ?
O00B Ti06 O00J 96.70(17) . . ?
O00F Ti06 Ti05 40.59(11) . . ?
O00F Ti06 Ti07 82.65(11) . . ?
O00F Ti06 Ti08 39.67(11) . . ?
O00F Ti06 O00J 78.74(15) . . ?
O00G Ti06 Ti05 40.08(11) . . ?
O00G Ti06 Ti07 39.83(11) . . ?
O00G Ti06 Ti08 82.56(11) . . ?
O00G Ti06 O00F 79.64(15) . . ?
O00G Ti06 O00J 78.98(16) . . ?
O00J Ti06 Ti05 82.47(11) . . ?
O00J Ti06 Ti07 40.10(11) . . ?
O00J Ti06 Ti08 39.95(11) . . ?
O00N Ti06 Ti05 139.14(13) . . ?
O00N Ti06 Ti07 88.37(12) . . ?
O00N Ti06 Ti08 127.72(13) . . ?
O00N Ti06 O009 94.07(18) . . ?
O00N Ti06 O00B 92.79(18) . . ?
O00N Ti06 O00F 167.34(18) . . ?
O00N Ti06 O00G 99.09(17) . . ?
O00N Ti06 O00J 88.64(17) . . ?
Ti05 Ti07 Ti06 59.71(3) . . ?
Ti05 Ti07 Ti08 59.93(3) . . ?
Ti08 Ti07 Ti06 59.97(3) . . ?
O00A Ti07 Ti05 88.51(13) . . ?
O00A Ti07 Ti06 139.18(13) . . ?
O00A Ti07 Ti08 127.74(13) . . ?
O00A Ti07 O00C 94.07(18) . . ?
O00A Ti07 O00D 93.07(18) . . ?
O00A Ti07 O00G 99.45(17) . . ?
O00A Ti07 O00J 167.57(17) . . ?
O00A Ti07 O00M 88.79(16) . . ?
O00C Ti07 Ti05 128.58(13) . . ?
O00C Ti07 Ti06 88.15(12) . . ?
O00C Ti07 Ti08 138.14(13) . . ?
O00C Ti07 O00D 94.63(18) . . ?
O00C Ti07 O00G 89.26(16) . . ?
O00C Ti07 O00J 98.25(17) . . ?
O00C Ti07 O00M 168.84(17) . . ?
O00D Ti07 Ti05 136.56(13) . . ?
O00D Ti07 Ti06 127.42(13) . . ?
O00D Ti07 Ti08 86.06(13) . . ?
O00D Ti07 O00G 166.60(17) . . ?
O00D Ti07 O00J 87.60(17) . . ?
O00D Ti07 O00M 95.98(17) . . ?
O00G Ti07 Ti05 40.02(10) . . ?
O00G Ti07 Ti06 39.76(11) . . ?
O00G Ti07 Ti08 82.52(11) . . ?
O00G Ti07 O00J 79.15(16) . . ?
O00G Ti07 O00M 79.63(15) . . ?
O00J Ti07 Ti05 82.53(11) . . ?
O00J Ti07 Ti06 40.33(11) . . ?
O00J Ti07 Ti08 39.90(11) . . ?
O00J Ti07 O00M 78.81(15) . . ?
O00M Ti07 Ti05 40.61(11) . . ?
O00M Ti07 Ti06 82.68(11) . . ?
O00M Ti07 Ti08 39.75(11) . . ?
Ti05 Ti08 Ti06 59.69(3) . . ?
Ti05 Ti08 Ti07 59.76(3) . . ?
Ti06 Ti08 Ti07 60.06(3) . . ?
O00F Ti08 Ti05 40.38(11) . . ?
O00F Ti08 Ti06 39.80(11) . . ?
O00F Ti08 Ti07 82.80(11) . . ?
O00F Ti08 O00J 79.27(15) . . ?
O00F Ti08 O00M 79.92(16) . . ?
O00H Ti08 Ti05 139.33(13) . . ?
O00H Ti08 Ti06 88.80(13) . . ?
O00H Ti08 Ti07 128.29(13) . . ?
O00H Ti08 O00F 98.98(17) . . ?
O00H Ti08 O00J 89.06(16) . . ?
O00H Ti08 O00M 168.42(16) . . ?
O00H Ti08 O00O 92.76(18) . . ?
O00J Ti08 Ti05 82.50(12) . . ?
O00J Ti08 Ti06 40.36(11) . . ?
O00J Ti08 Ti07 40.07(11) . . ?
O00L Ti08 Ti05 87.95(13) . . ?
O00L Ti08 Ti06 127.42(13) . . ?
O00L Ti08 Ti07 138.51(13) . . ?
O00L Ti08 O00F 88.33(16) . . ?
O00L Ti08 O00H 93.08(17) . . ?
O00L Ti08 O00J 167.60(17) . . ?
O00L Ti08 O00M 98.40(17) . . ?
O00L Ti08 O00O 93.36(18) . . ?
O00M Ti08 Ti05 40.41(11) . . ?
O00M Ti08 Ti06 83.02(11) . . ?
O00M Ti08 Ti07 40.17(11) . . ?
O00M Ti08 O00J 79.39(15) . . ?
O00O Ti08 Ti05 127.80(13) . . ?
O00O Ti08 Ti06 139.06(13) . . ?
O00O Ti08 Ti07 88.14(12) . . ?
O00O Ti08 O00F 168.04(17) . . ?
O00O Ti08 O00J 98.74(17) . . ?
O00O Ti08 O00M 88.12(16) . . ?
C01R O009 Ti06 136.1(4) . . ?
C01Z O00A Ti07 139.6(4) . . ?
C01V O00B Ti06 139.1(4) . . ?
C02N O00C Ti07 136.0(4) . . ?
C021 O00D Ti07 140.1(4) . . ?
C015 O00E Ti05 140.0(4) . . ?
Ti05 O00F Cu4 118.62(19) . . ?
Ti06 O00F Cu4 117.26(18) . . ?
Ti06 O00F Ti05 99.08(16) . . ?
Ti08 O00F Cu4 118.13(18) . . ?
Ti08 O00F Ti05 99.64(17) . . ?
Ti08 O00F Ti06 100.53(17) . . ?
Ti05 O00G Cu3 117.46(19) . . ?
Ti05 O00G Ti06 99.69(16) . . ?
Ti05 O00G Ti07 99.74(17) . . ?
Ti06 O00G Cu3 118.07(18) . . ?
Ti06 O00G Ti07 100.40(17) . . ?
Ti07 O00G Cu3 118.00(18) . . ?
C028 O00H Ti08 137.9(4) . . ?
C02S O00I Ti05 138.9(4) . . ?
Cu1 O00J Ti06 118.42(18) . . ?
Cu1 O00J Ti07 117.10(18) . . ?
Cu1 O00J Ti08 118.46(19) . . ?
Ti07 O00J Ti06 99.57(17) . . ?
Ti08 O00J Ti06 99.69(16) . . ?
Ti08 O00J Ti07 100.02(16) . . ?
C025 O00K Ti05 135.4(3) . . ?
C02M O00L Ti08 138.8(4) . . ?
Cu2 O00M Ti05 117.84(18) . . ?
Cu2 O00M Ti07 117.78(18) . . ?
Ti05 O00M Ti07 98.76(16) . . ?
Ti08 O00M Cu2 119.02(19) . . ?
Ti08 O00M Ti05 99.58(16) . . ?
Ti08 O00M Ti07 100.08(16) . . ?
C023 O00N Ti06 140.5(4) . . ?
C02J O00O Ti08 138.2(4) . . ?
C01K C00P H00P 118.9 . . ?
C01K C00P C01Q 122.2(6) . . ?
C01Q C00P H00P 118.9 . . ?
C00U C00Q C01P 124.1(5) . . ?
C00U C00Q C028 118.3(5) . . ?
C028 C00Q C01P 117.6(5) . . ?
C00S C00R C02R 121.8(6) . . ?
C01M C00R C00S 118.7(6) . . ?
C01M C00R C02R 119.4(6) . . ?
C00R C00S H00S 119.3 . . ?
C01A C00S C00R 121.3(6) . . ?
C01A C00S H00S 119.3 . . ?
C019 C00T H00T 119.1 . . ?
C01B C00T H00T 119.1 . . ?
C01B C00T C019 121.7(6) . . ?
C00Q C00U H00U 118.6 . . ?
C00Q C00U C00Z 122.7(6) . . ?
C00Z C00U H00U 118.6 . . ?
Cu2 C00V H00V 75.4 . . ?
C016 C00V Cu2 99.8(4) . . ?
C016 C00V H00V 120.1 . . ?
C01Z C00V Cu2 94.8(4) . . ?
C01Z C00V H00V 120.1 . . ?
C01Z C00V C016 119.9(6) . . ?
C020 C00W H00W 118.6 . . ?
C02B C00W H00W 118.6 . . ?
C02B C00W C020 122.7(6) . . ?
C01C C00X C023 118.7(6) . . ?
C01C C00X C029 123.2(5) . . ?
C023 C00X C029 117.9(5) . . ?
Cu1 C00Y H00Y 76.6 . . ?
C01L C00Y Cu1 98.7(4) . . ?
C01L C00Y H00Y 120.3 . . ?
C028 C00Y Cu1 94.7(4) . . ?
C028 C00Y H00Y 120.3 . . ?
C028 C00Y C01L 119.4(5) . . ?
C00U C00Z C02F 120.8(6) . . ?
C01L C00Z C00U 118.3(5) . . ?
C01L C00Z C02F 120.8(6) . . ?
C02A C010 H010 118.7 . . ?
C02K C010 H010 118.7 . . ?
C02K C010 C02A 122.5(6) . . ?
C014 C011 C02V 119.9(6) . . ?
C016 C011 C014 118.9(6) . . ?
C016 C011 C02V 121.2(6) . . ?
C014 C012 C01A 123.1(6) . . ?
C014 C012 C01Z 119.2(5) . . ?
C01Z C012 C01A 117.5(5) . . ?
C01Q C013 H013 119.0 . . ?
C01Q C013 C01X 122.0(5) . . ?
C01X C013 H013 119.0 . . ?
C011 C014 H014 119.4 . . ?
C012 C014 C011 121.3(6) . . ?
C012 C014 H014 119.4 . . ?
O00E C015 C019 121.6(5) . . ?
O00E C015 C01E 118.1(5) . . ?
C019 C015 C01E 120.4(5) . . ?
C00V C016 H016 119.7 . . ?
C011 C016 C00V 120.5(6) . . ?
C011 C016 H016 119.7 . . ?
Cu3 C017 H017 80.9 . . ?
C01I C017 Cu3 94.6(4) . . ?
C01I C017 H017 120.7 . . ?
C02N C017 Cu3 94.6(4) . . ?
C02N C017 H017 120.7 . . ?
C02N C017 C01I 118.6(5) . . ?
C01N C018 H018 119.1 . . ?
C01P C018 H018 119.1 . . ?
C01P C018 C01N 121.7(6) . . ?
Cu4 C019 H019 74.0 . . ?
C00T C019 Cu4 99.9(4) . . ?
C00T C019 C015 119.0(5) . . ?
C00T C019 H019 120.5 . . ?
C015 C019 Cu4 96.2(4) . . ?
C015 C019 H019 120.5 . . ?
C00S C01A C012 124.2(5) . . ?
C00S C01A C025 118.3(5) . . ?
C025 C01A C012 117.5(5) . . ?
C00T C01B C01W 118.1(6) . . ?
C00T C01B C027 121.6(6) . . ?
C01W C01B C027 120.3(6) . . ?
C00X C01C H01C 119.0 . . ?
C01D C01C C00X 122.0(6) . . ?
C01D C01C H01C 119.0 . . ?
C01C C01D C01T 118.8(6) . . ?
C01C C01D C02P 119.7(6) . . ?
C01T C01D C02P 121.6(7) . . ?
C015 C01E C01K 117.9(5) . . ?
C01W C01E C015 118.6(5) . . ?
C01W C01E C01K 123.5(5) . . ?
C01I C01F C02O 120.0(6) . . ?
C01Y C01F C01I 117.7(6) . . ?
C01Y C01F C02O 122.3(6) . . ?
C01N C01G H01G 119.5 . . ?
C01N C01G C024 121.1(6) . . ?
C024 C01G H01G 119.5 . . ?
Cu4 C01H H01H 77.6 . . ?
C026 C01H Cu4 99.5(4) . . ?
C026 C01H H01H 120.2 . . ?
C026 C01H C02M 119.6(6) . . ?
C02M C01H Cu4 92.9(4) . . ?
C02M C01H H01H 120.2 . . ?
C017 C01I H01I 119.0 . . ?
C01F C01I C017 122.0(6) . . ?
C01F C01I H01I 119.0 . . ?
H01A C01J H01B 109.5 . . ?
H01A C01J H01D 109.5 . . ?
H01B C01J H01D 109.5 . . ?
C02K C01J H01A 109.5 . . ?
C02K C01J H01B 109.5 . . ?
C02K C01J H01D 109.5 . . ?
C00P C01K C01E 125.5(5) . . ?
C00P C01K C01R 119.2(5) . . ?
C01R C01K C01E 115.3(5) . . ?
C00Y C01L H01L 119.7 . . ?
C00Z C01L C00Y 120.7(6) . . ?
C00Z C01L H01L 119.7 . . ?
C00R C01M H01M 119.0 . . ?
C00R C01M C02D 122.0(6) . . ?
C02D C01M H01M 119.0 . . ?
C018 C01N C02Z 120.3(6) . . ?
C01G C01N C018 118.7(6) . . ?
C01G C01N C02Z 121.0(6) . . ?
C01S C01O C021 118.9(5) . . ?
C01S C01O C02B 123.9(5) . . ?
C021 C01O C02B 117.2(5) . . ?
C018 C01P C00Q 123.5(6) . . ?
C018 C01P C01V 119.3(5) . . ?
C01V C01P C00Q 117.2(5) . . ?
C00P C01Q C02W 121.9(6) . . ?
C013 C01Q C00P 117.9(6) . . ?
C013 C01Q C02W 120.2(6) . . ?
O009 C01R C01K 120.0(5) . . ?
O009 C01R C01X 120.1(5) . . ?
C01X C01R C01K 119.9(5) . . ?
C01O C01S H01S 119.0 . . ?
C01O C01S C02C 122.0(6) . . ?
C02C C01S H01S 119.0 . . ?
C01D C01T H01T 119.5 . . ?
C01D C01T C01U 121.0(6) . . ?
C01U C01T H01T 119.5 . . ?
Cu1 C01U H01U 73.6 . . ?
C01T C01U Cu1 100.1(4) . . ?
C01T C01U H01U 120.6 . . ?
C01T C01U C023 118.9(6) . . ?
C023 C01U Cu1 96.4(4) . . ?
C023 C01U H01U 120.6 . . ?
O00B C01V C01P 118.3(5) . . ?
O00B C01V C024 121.8(5) . . ?
C024 C01V C01P 119.8(5) . . ?
C01B C01W H01W 118.9 . . ?
C01E C01W C01B 122.1(6) . . ?
C01E C01W H01W 118.9 . . ?
Cu3 C01X H01X 80.3 . . ?
C013 C01X Cu3 94.6(4) . . ?
C013 C01X C01R 118.7(5) . . ?
C013 C01X H01X 120.6 . . ?
C01R C01X Cu3 95.2(3) . . ?
C01R C01X H01X 120.6 . . ?
C01F C01Y H01Y 118.8 . . ?
C029 C01Y C01F 122.3(6) . . ?
C029 C01Y H01Y 118.8 . . ?
O00A C01Z C00V 121.8(5) . . ?
O00A C01Z C012 118.0(5) . . ?
C00V C01Z C012 120.1(5) . . ?
C00W C020 C02G 121.0(6) . . ?
C02H C020 C00W 117.8(5) . . ?
C02H C020 C02G 121.2(6) . . ?
O00D C021 C01O 118.7(5) . . ?
O00D C021 C022 121.2(5) . . ?
C022 C021 C01O 120.0(5) . . ?
Cu1 C022 H022 71.6 . . ?
C021 C022 Cu1 94.4(4) . . ?
C021 C022 H022 120.3 . . ?
C021 C022 C02L 119.4(6) . . ?
C02L C022 Cu1 104.0(4) . . ?
C02L C022 H022 120.3 . . ?
O00N C023 C00X 118.7(5) . . ?
O00N C023 C01U 120.7(5) . . ?
C00X C023 C01U 120.6(5) . . ?
Cu4 C024 H024 75.6 . . ?
C01G C024 Cu4 101.3(4) . . ?
C01G C024 H024 120.3 . . ?
C01V C024 Cu4 93.1(3) . . ?
C01V C024 C01G 119.5(6) . . ?
C01V C024 H024 120.3 . . ?
O00K C025 C01A 117.5(5) . . ?
O00K C025 C02D 121.2(5) . . ?
C02D C025 C01A 121.3(5) . . ?
C01H C026 H026 119.3 . . ?
C02K C026 C01H 121.3(6) . . ?
C02K C026 H026 119.3 . . ?
C01B C027 H02A 109.5 . . ?
C01B C027 H02B 109.5 . . ?
C01B C027 H02C 109.5 . . ?
H02A C027 H02B 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
O00H C028 C00Q 118.3(5) . . ?
O00H C028 C00Y 121.1(5) . . ?
C00Y C028 C00Q 120.6(5) . . ?
C01Y C029 C00X 124.3(5) . . ?
C01Y C029 C02N 119.2(6) . . ?
C02N C029 C00X 116.4(5) . . ?
C010 C02A C02M 118.4(6) . . ?
C010 C02A C02Q 124.0(5) . . ?
C02M C02A C02Q 117.5(5) . . ?
C00W C02B C01O 123.9(5) . . ?
C00W C02B C02J 118.3(5) . . ?
C02J C02B C01O 117.7(5) . . ?
C01S C02C C02Y 118.9(6) . . ?
C02L C02C C01S 118.4(6) . . ?
C02L C02C C02Y 122.7(6) . . ?
Cu3 C02D H02D 80.5 . . ?
C01M C02D Cu3 94.8(4) . . ?
C01M C02D C025 118.4(5) . . ?
C01M C02D H02D 120.8 . . ?
C025 C02D Cu3 94.9(4) . . ?
C025 C02D H02D 120.8 . . ?
C02Q C02E H02E 118.7 . . ?
C02Q C02E C02T 122.6(6) . . ?
C02T C02E H02E 118.7 . . ?
C00Z C02F H02F 109.5 . . ?
C00Z C02F H02G 109.5 . . ?
C00Z C02F H02H 109.5 . . ?
H02F C02F H02G 109.5 . . ?
H02F C02F H02H 109.5 . . ?
H02G C02F H02H 109.5 . . ?
C020 C02G H02I 109.5 . . ?
C020 C02G H02J 109.5 . . ?
C020 C02G H02K 109.5 . . ?
H02I C02G H02J 109.5 . . ?
H02I C02G H02K 109.5 . . ?
H02J C02G H02K 109.5 . . ?
C020 C02H H02L 119.0 . . ?
C020 C02H C02I 122.0(6) . . ?
C02I C02H H02L 119.0 . . ?
Cu2 C02I H02M 76.9 . . ?
C02H C02I Cu2 98.9(4) . . ?
C02H C02I H02M 120.5 . . ?
C02J C02I Cu2 94.2(4) . . ?
C02J C02I C02H 119.0(6) . . ?
C02J C02I H02M 120.5 . . ?
O00O C02J C02B 118.3(5) . . ?
O00O C02J C02I 121.5(5) . . ?
C02I C02J C02B 120.2(5) . . ?
C010 C02K C01J 121.0(6) . . ?
C026 C02K C010 118.1(6) . . ?
C026 C02K C01J 120.9(6) . . ?
C022 C02L H02N 119.4 . . ?
C02C C02L C022 121.2(6) . . ?
C02C C02L H02N 119.4 . . ?
O00L C02M C01H 121.5(5) . . ?
O00L C02M C02A 118.4(5) . . ?
C01H C02M C02A 120.0(5) . . ?
O00C C02N C017 120.9(5) . . ?
O00C C02N C029 119.0(5) . . ?
C017 C02N C029 120.1(5) . . ?
C01F C02O H02O 109.5 . . ?
C01F C02O H02P 109.5 . . ?
C01F C02O H02Q 109.5 . . ?
H02O C02O H02P 109.5 . . ?
H02O C02O H02Q 109.5 . . ?
H02P C02O H02Q 109.5 . . ?
C01D C02P H02R 109.5 . . ?
C01D C02P H02S 109.5 . . ?
C01D C02P H02T 109.5 . . ?
H02R C02P H02S 109.5 . . ?
H02R C02P H02T 109.5 . . ?
H02S C02P H02T 109.5 . . ?
C02E C02Q C02A 125.1(6) . . ?
C02E C02Q C02S 118.1(6) . . ?
C02S C02Q C02A 116.8(5) . . ?
C00R C02R H02U 109.5 . . ?
C00R C02R H02V 109.5 . . ?
C00R C02R H02W 109.5 . . ?
H02U C02R H02V 109.5 . . ?
H02U C02R H02W 109.5 . . ?
H02V C02R H02W 109.5 . . ?
O00I C02S C02Q 118.6(5) . . ?
O00I C02S C02X 120.4(5) . . ?
C02Q C02S C02X 120.9(6) . . ?
C02E C02T C030 121.9(7) . . ?
C02U C02T C02E 119.0(6) . . ?
C02U C02T C030 119.1(7) . . ?
C02T C02U H02X 119.7 . . ?
C02T C02U C02X 120.5(6) . . ?
C02X C02U H02X 119.7 . . ?
C011 C02V H02Y 109.5 . . ?
C011 C02V H 109.5 . . ?
C011 C02V HA 109.5 . . ?
H02Y C02V H 109.5 . . ?
H02Y C02V HA 109.5 . . ?
H C02V HA 109.5 . . ?
C01Q C02W H02Z 109.5 . . ?
C01Q C02W HB 109.5 . . ?
C01Q C02W HC 109.5 . . ?
H02Z C02W HB 109.5 . . ?
H02Z C02W HC 109.5 . . ?
HB C02W HC 109.5 . . ?
Cu2 C02X H02 73.9 . . ?
C02S C02X Cu2 95.1(4) . . ?
C02S C02X H02 120.6 . . ?
C02U C02X Cu2 101.1(4) . . ?
C02U C02X C02S 118.9(6) . . ?
C02U C02X H02 120.6 . . ?
C02C C02Y H1 109.5 . . ?
C02C C02Y HD 109.5 . . ?
C02C C02Y HE 109.5 . . ?
H1 C02Y HD 109.5 . . ?
H1 C02Y HE 109.5 . . ?
HD C02Y HE 109.5 . . ?
C01N C02Z H2 109.5 . . ?
C01N C02Z HF 109.5 . . ?
C01N C02Z HG 109.5 . . ?
H2 C02Z HF 109.5 . . ?
H2 C02Z HG 109.5 . . ?
HF C02Z HG 109.5 . . ?
C02T C030 H03A 109.5 . . ?
C02T C030 H03B 109.5 . . ?
C02T C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu3 C017 C01I C01F 96.2(6) . . . . ?
Cu3 C017 C02N O00C 83.0(5) . . . . ?
Cu3 C017 C02N C029 -98.2(5) . . . . ?
Cu1 C00Y C01L C00Z 99.7(6) . . . . ?
Cu1 C00Y C028 O00H 78.9(5) . . . . ?
Cu1 C00Y C028 C00Q -102.8(5) . . . . ?
Cu1 C01U C023 O00N 75.5(5) . . . . ?
Cu1 C01U C023 C00X -105.0(5) . . . . ?
Cu1 C022 C02L C02C 103.8(6) . . . . ?
Cu2 C00V C016 C011 102.7(6) . . . . ?
Cu2 C00V C01Z O00A 77.2(5) . . . . ?
Cu2 C00V C01Z C012 -105.7(5) . . . . ?
Cu2 C02I C02J O00O 78.9(5) . . . . ?
Cu2 C02I C02J C02B -103.0(5) . . . . ?
Cu4 C01H C026 C02K 99.3(6) . . . . ?
Cu4 C01H C02M O00L 79.4(5) . . . . ?
Cu4 C01H C02M C02A -104.3(5) . . . . ?
Ti05 Ti06 O009 C01R -62.2(5) . . . . ?
Ti05 Ti06 O00B C01V -17.6(6) . . . . ?
Ti05 Ti06 O00N C023 -94.5(6) . . . . ?
Ti05 Ti07 O00A C01Z -60.3(6) . . . . ?
Ti05 Ti07 O00C C02N -15.6(6) . . . . ?
Ti05 Ti07 O00D C021 -100.7(6) . . . . ?
Ti05 Ti08 O00H C028 -98.1(6) . . . . ?
Ti05 Ti08 O00L C02M -63.4(6) . . . . ?
Ti05 Ti08 O00O C02J -14.3(6) . . . . ?
Ti05 O00E C015 C019 -52.4(8) . . . . ?
Ti05 O00E C015 C01E 127.7(5) . . . . ?
Ti05 O00I C02S C02Q 133.0(5) . . . . ?
Ti05 O00I C02S C02X -50.5(9) . . . . ?
Ti05 O00K C025 C01A 128.8(5) . . . . ?
Ti05 O00K C025 C02D -52.0(8) . . . . ?
Ti06 Ti05 O00E C015 -60.8(6) . . . . ?
Ti06 Ti05 O00I C02S -102.7(6) . . . . ?
Ti06 Ti05 O00K C025 -17.7(6) . . . . ?
Ti06 Ti07 O00A C01Z -97.0(6) . . . . ?
Ti06 Ti07 O00C C02N -63.4(5) . . . . ?
Ti06 Ti07 O00D C021 -17.4(6) . . . . ?
Ti06 Ti08 O00H C028 -61.2(5) . . . . ?
Ti06 Ti08 O00L C02M -14.9(6) . . . . ?
Ti06 Ti08 O00O C02J -99.7(5) . . . . ?
Ti06 O009 C01R C01K 127.0(5) . . . . ?
Ti06 O009 C01R C01X -54.5(7) . . . . ?
Ti06 O00B C01V C01P 131.3(5) . . . . ?
Ti06 O00B C01V C024 -52.5(8) . . . . ?
Ti06 O00N C023 C00X 125.7(6) . . . . ?
Ti06 O00N C023 C01U -54.8(8) . . . . ?
Ti07 Ti05 O00E C015 -98.2(6) . . . . ?
Ti07 Ti05 O00I C02S -17.9(7) . . . . ?
Ti07 Ti05 O00K C025 -65.4(5) . . . . ?
Ti07 Ti06 O009 C01R -14.3(6) . . . . ?
Ti07 Ti06 O00B C01V -101.6(6) . . . . ?
Ti07 Ti06 O00N C023 -57.7(6) . . . . ?
Ti07 Ti08 O00H C028 -11.9(6) . . . . ?
Ti07 Ti08 O00L C02M -100.1(6) . . . . ?
Ti07 Ti08 O00O C02J -62.8(5) . . . . ?
Ti07 O00A C01Z C00V -54.9(8) . . . . ?
Ti07 O00A C01Z C012 127.9(5) . . . . ?
Ti07 O00C C02N C017 -54.0(7) . . . . ?
Ti07 O00C C02N C029 127.1(5) . . . . ?
Ti07 O00D C021 C01O 132.6(5) . . . . ?
Ti07 O00D C021 C022 -51.7(8) . . . . ?
Ti08 Ti05 O00E C015 -11.7(6) . . . . ?
Ti08 Ti05 O00I C02S -65.0(6) . . . . ?
Ti08 Ti05 O00K C025 -104.9(5) . . . . ?
Ti08 Ti06 O009 C01R -101.0(5) . . . . ?
Ti08 Ti06 O00B C01V -64.6(6) . . . . ?
Ti08 Ti06 O00N C023 -8.6(6) . . . . ?
Ti08 Ti07 O00A C01Z -11.1(7) . . . . ?
Ti08 Ti07 O00C C02N -101.6(5) . . . . ?
Ti08 Ti07 O00D C021 -64.2(6) . . . . ?
Ti08 O00H C028 C00Q 127.0(5) . . . . ?
Ti08 O00H C028 C00Y -54.7(8) . . . . ?
Ti08 O00L C02M C01H -54.3(8) . . . . ?
Ti08 O00L C02M C02A 129.3(5) . . . . ?
Ti08 O00O C02J C02B 129.2(5) . . . . ?
Ti08 O00O C02J C02I -52.7(8) . . . . ?
O009 Ti06 O00B C01V 73.5(6) . . . . ?
O009 Ti06 O00N C023 173.0(6) . . . . ?
O009 C01R C01X Cu3 82.6(5) . . . . ?
O009 C01R C01X C013 -179.2(5) . . . . ?
O00A Ti07 O00C C02N 75.8(5) . . . . ?
O00A Ti07 O00D C021 168.2(6) . . . . ?
O00B Ti06 O009 C01R 170.0(5) . . . . ?
O00B Ti06 O00N C023 79.0(6) . . . . ?
O00B C01V C024 Cu4 78.6(5) . . . . ?
O00B C01V C024 C01G -176.6(5) . . . . ?
O00C Ti07 O00A C01Z 171.1(6) . . . . ?
O00C Ti07 O00D C021 73.9(6) . . . . ?
O00D Ti07 O00A C01Z 76.3(6) . . . . ?
O00D Ti07 O00C C02N 169.2(5) . . . . ?
O00D C021 C022 Cu1 76.3(5) . . . . ?
O00D C021 C022 C02L -175.0(5) . . . . ?
O00E Ti05 O00I C02S 167.2(6) . . . . ?
O00E Ti05 O00K C025 73.8(5) . . . . ?
O00E C015 C019 Cu4 76.1(5) . . . . ?
O00E C015 C019 C00T -178.9(5) . . . . ?
O00E C015 C01E C01K -4.6(8) . . . . ?
O00E C015 C01E C01W 176.8(5) . . . . ?
O00F Ti05 O00E C015 -20.5(6) . . . . ?
O00F Ti05 O00I C02S -103.8(6) . . . . ?
O00F Ti05 O00K C025 -35.7(13) . . . . ?
O00F Ti06 O009 C01R -101.7(5) . . . . ?
O00F Ti06 O00B C01V -24.9(6) . . . . ?
O00F Ti06 O00N C023 -13.0(12) . . . . ?
O00F Ti08 O00H C028 -99.8(6) . . . . ?
O00F Ti08 O00L C02M -23.0(6) . . . . ?
O00F Ti08 O00O C02J -22.1(12) . . . . ?
O00G Ti05 O00E C015 -99.7(6) . . . . ?
O00G Ti05 O00I C02S -34.6(12) . . . . ?
O00G Ti05 O00K C025 -25.2(5) . . . . ?
O00G Ti06 O009 C01R -22.2(5) . . . . ?
O00G Ti06 O00B C01V -33.8(11) . . . . ?
O00G Ti06 O00N C023 -96.2(6) . . . . ?
O00G Ti07 O00A C01Z -99.0(6) . . . . ?
O00G Ti07 O00C C02N -23.7(5) . . . . ?
O00G Ti07 O00D C021 -32.6(11) . . . . ?
O00H Ti08 O00L C02M 75.9(6) . . . . ?
O00H Ti08 O00O C02J 169.0(5) . . . . ?
O00I Ti05 O00E C015 75.6(6) . . . . ?
O00I Ti05 O00K C025 166.9(5) . . . . ?
O00I C02S C02X Cu2 78.0(6) . . . . ?
O00I C02S C02X C02U -176.4(6) . . . . ?
O00J Ti06 O009 C01R -27.0(12) . . . . ?
O00J Ti06 O00B C01V -103.2(6) . . . . ?
O00J Ti06 O00N C023 -17.6(6) . . . . ?
O00J Ti07 O00A C01Z -16.5(12) . . . . ?
O00J Ti07 O00C C02N -102.6(5) . . . . ?
O00J Ti07 O00D C021 -24.2(6) . . . . ?
O00J Ti08 O00H C028 -20.8(6) . . . . ?
O00J Ti08 O00L C02M -23.8(12) . . . . ?
O00J Ti08 O00O C02J -101.6(5) . . . . ?
O00K Ti05 O00E C015 169.5(6) . . . . ?
O00K Ti05 O00I C02S 72.2(6) . . . . ?
O00K C025 C02D Cu3 81.9(5) . . . . ?
O00K C025 C02D C01M -180.0(5) . . . . ?
O00L Ti08 O00H C028 171.4(5) . . . . ?
O00L Ti08 O00O C02J 75.7(6) . . . . ?
O00M Ti05 O00E C015 -16.5(12) . . . . ?
O00M Ti05 O00I C02S -25.0(6) . . . . ?
O00M Ti05 O00K C025 -105.0(5) . . . . ?
O00M Ti07 O00A C01Z -19.7(6) . . . . ?
O00M Ti07 O00C C02N -28.8(12) . . . . ?
O00M Ti07 O00D C021 -102.7(6) . . . . ?
O00M Ti08 O00H C028 -16.2(12) . . . . ?
O00M Ti08 O00L C02M -102.5(6) . . . . ?
O00M Ti08 O00O C02J -22.6(5) . . . . ?
O00N Ti06 O009 C01R 77.0(5) . . . . ?
O00N Ti06 O00B C01V 167.8(6) . . . . ?
O00O Ti08 O00H C028 77.9(6) . . . . ?
O00O Ti08 O00L C02M 168.9(6) . . . . ?
C00P C01K C01R O009 179.5(5) . . . . ?
C00P C01K C01R C01X 1.0(8) . . . . ?
C00Q C00U C00Z C01L -2.0(10) . . . . ?
C00Q C00U C00Z C02F 177.5(7) . . . . ?
C00Q C01P C01V O00B -4.7(7) . . . . ?
C00Q C01P C01V C024 179.1(5) . . . . ?
C00R C00S C01A C012 -178.4(6) . . . . ?
C00R C00S C01A C025 -0.7(9) . . . . ?
C00R C01M C02D Cu3 97.8(6) . . . . ?
C00R C01M C02D C025 -0.4(9) . . . . ?
C00S C00R C01M C02D 1.0(9) . . . . ?
C00S C01A C025 O00K -179.5(5) . . . . ?
C00S C01A C025 C02D 1.4(8) . . . . ?
C00T C01B C01W C01E -1.7(10) . . . . ?
C00U C00Q C01P C018 -69.6(8) . . . . ?
C00U C00Q C01P C01V 111.2(7) . . . . ?
C00U C00Q C028 O00H 178.2(5) . . . . ?
C00U C00Q C028 C00Y -0.1(9) . . . . ?
C00U C00Z C01L C00Y 1.8(9) . . . . ?
C00W C020 C02H C02I 1.1(10) . . . . ?
C00W C02B C02J O00O 177.7(5) . . . . ?
C00W C02B C02J C02I -0.4(9) . . . . ?
C00X C01C C01D C01T 0.8(9) . . . . ?
C00X C01C C01D C02P -179.5(6) . . . . ?
C00X C029 C02N O00C -1.5(8) . . . . ?
C00X C029 C02N C017 179.7(5) . . . . ?
C010 C02A C02M O00L 177.8(5) . . . . ?
C010 C02A C02M C01H 1.4(9) . . . . ?
C010 C02A C02Q C02E -66.8(9) . . . . ?
C010 C02A C02Q C02S 113.9(7) . . . . ?
C012 C01A C025 O00K -1.6(8) . . . . ?
C012 C01A C025 C02D 179.2(5) . . . . ?
C014 C011 C016 C00V 0.1(9) . . . . ?
C014 C012 C01A C00S -73.8(8) . . . . ?
C014 C012 C01A C025 108.5(6) . . . . ?
C014 C012 C01Z O00A 177.5(5) . . . . ?
C014 C012 C01Z C00V 0.2(8) . . . . ?
C015 C01E C01K C00P 109.8(7) . . . . ?
C015 C01E C01K C01R -67.9(7) . . . . ?
C015 C01E C01W C01B 3.5(9) . . . . ?
C016 C00V C01Z O00A -178.7(5) . . . . ?
C016 C00V C01Z C012 -1.5(8) . . . . ?
C016 C011 C014 C012 -1.4(9) . . . . ?
C018 C01P C01V O00B 176.0(5) . . . . ?
C018 C01P C01V C024 -0.2(8) . . . . ?
C019 C00T C01B C01W -0.5(10) . . . . ?
C019 C00T C01B C027 178.0(6) . . . . ?
C019 C015 C01E C01K 175.4(5) . . . . ?
C019 C015 C01E C01W -3.2(9) . . . . ?
C01A C012 C014 C011 -174.0(5) . . . . ?
C01A C012 C01Z O00A -7.0(8) . . . . ?
C01A C012 C01Z C00V 175.7(5) . . . . ?
C01A C025 C02D Cu3 -98.9(5) . . . . ?
C01A C025 C02D C01M -0.8(9) . . . . ?
C01B C00T C019 Cu4 103.7(6) . . . . ?
C01B C00T C019 C015 0.8(9) . . . . ?
C01C C00X C023 O00N 178.4(5) . . . . ?
C01C C00X C023 C01U -1.1(8) . . . . ?
C01C C00X C029 C01Y -74.7(8) . . . . ?
C01C C00X C029 C02N 106.7(6) . . . . ?
C01C C01D C01T C01U -1.5(9) . . . . ?
C01D C01T C01U Cu1 104.1(6) . . . . ?
C01D C01T C01U C023 1.0(9) . . . . ?
C01E C015 C019 Cu4 -103.9(5) . . . . ?
C01E C015 C019 C00T 1.0(8) . . . . ?
C01E C01K C01R O009 -2.7(8) . . . . ?
C01E C01K C01R C01X 178.8(5) . . . . ?
C01F C01Y C029 C00X -178.2(6) . . . . ?
C01F C01Y C029 C02N 0.4(9) . . . . ?
C01H C026 C02K C010 1.0(9) . . . . ?
C01H C026 C02K C01J -178.7(6) . . . . ?
C01I C017 C02N O00C -179.2(5) . . . . ?
C01I C017 C02N C029 -0.4(8) . . . . ?
C01I C01F C01Y C029 -2.3(9) . . . . ?
C01K C00P C01Q C013 -2.2(9) . . . . ?
C01K C00P C01Q C02W 177.7(6) . . . . ?
C01K C01E C01W C01B -175.0(6) . . . . ?
C01K C01R C01X Cu3 -98.8(5) . . . . ?
C01K C01R C01X C013 -0.6(8) . . . . ?
C01L C00Y C028 O00H -178.3(5) . . . . ?
C01L C00Y C028 C00Q -0.1(8) . . . . ?
C01M C00R C00S C01A -0.4(9) . . . . ?
C01N C018 C01P C00Q -178.8(6) . . . . ?
C01N C018 C01P C01V 0.5(9) . . . . ?
C01N C01G C024 Cu4 101.2(6) . . . . ?
C01N C01G C024 C01V 1.0(9) . . . . ?
C01O C01S C02C C02L -0.6(10) . . . . ?
C01O C01S C02C C02Y -178.6(6) . . . . ?
C01O C021 C022 Cu1 -108.0(5) . . . . ?
C01O C021 C022 C02L 0.7(8) . . . . ?
C01O C02B C02J O00O -5.0(8) . . . . ?
C01O C02B C02J C02I 176.9(5) . . . . ?
C01P C00Q C00U C00Z -175.8(6) . . . . ?
C01P C00Q C028 O00H -4.7(8) . . . . ?
C01P C00Q C028 C00Y 177.0(5) . . . . ?
C01P C018 C01N C01G 0.0(9) . . . . ?
C01P C018 C01N C02Z 177.7(6) . . . . ?
C01P C01V C024 Cu4 -105.4(5) . . . . ?
C01P C01V C024 C01G -0.5(8) . . . . ?
C01Q C00P C01K C01E -177.1(6) . . . . ?
C01Q C00P C01K C01R 0.5(9) . . . . ?
C01Q C013 C01X Cu3 97.3(5) . . . . ?
C01Q C013 C01X C01R -1.2(8) . . . . ?
C01S C01O C021 O00D 174.1(5) . . . . ?
C01S C01O C021 C022 -1.8(8) . . . . ?
C01S C01O C02B C00W -66.7(9) . . . . ?
C01S C01O C02B C02J 116.2(7) . . . . ?
C01S C02C C02L C022 -0.4(9) . . . . ?
C01T C01U C023 O00N -179.1(5) . . . . ?
C01T C01U C023 C00X 0.4(8) . . . . ?
C01W C01E C01K C00P -71.7(9) . . . . ?
C01W C01E C01K C01R 110.7(7) . . . . ?
C01X C013 C01Q C00P 2.6(9) . . . . ?
C01X C013 C01Q C02W -177.4(6) . . . . ?
C01Y C01F C01I C017 2.9(9) . . . . ?
C01Y C029 C02N O00C 179.8(5) . . . . ?
C01Y C029 C02N C017 1.0(8) . . . . ?
C01Z C00V C016 C011 1.4(9) . . . . ?
C01Z C012 C014 C011 1.3(9) . . . . ?
C01Z C012 C01A C00S 110.8(7) . . . . ?
C01Z C012 C01A C025 -66.9(7) . . . . ?
C020 C00W C02B C01O -175.5(6) . . . . ?
C020 C00W C02B C02J 1.6(9) . . . . ?
C020 C02H C02I Cu2 99.9(6) . . . . ?
C020 C02H C02I C02J 0.0(9) . . . . ?
C021 C01O C01S C02C 1.7(9) . . . . ?
C021 C01O C02B C00W 114.0(7) . . . . ?
C021 C01O C02B C02J -63.2(7) . . . . ?
C021 C022 C02L C02C 0.4(9) . . . . ?
C023 C00X C01C C01D 0.5(9) . . . . ?
C023 C00X C029 C01Y 110.7(7) . . . . ?
C023 C00X C029 C02N -67.9(7) . . . . ?
C024 C01G C01N C018 -0.7(9) . . . . ?
C024 C01G C01N C02Z -178.4(7) . . . . ?
C026 C01H C02M O00L -177.9(5) . . . . ?
C026 C01H C02M C02A -1.6(9) . . . . ?
C027 C01B C01W C01E 179.8(6) . . . . ?
C028 C00Q C00U C00Z 1.1(9) . . . . ?
C028 C00Q C01P C018 113.5(6) . . . . ?
C028 C00Q C01P C01V -65.7(7) . . . . ?
C028 C00Y C01L C00Z -0.8(9) . . . . ?
C029 C00X C01C C01D -174.1(6) . . . . ?
C029 C00X C023 O00N -6.7(8) . . . . ?
C029 C00X C023 C01U 173.8(5) . . . . ?
C02A C010 C02K C01J 178.4(6) . . . . ?
C02A C010 C02K C026 -1.2(9) . . . . ?
C02A C02Q C02S O00I -6.1(8) . . . . ?
C02A C02Q C02S C02X 177.4(6) . . . . ?
C02B C00W C020 C02G 178.1(6) . . . . ?
C02B C00W C020 C02H -1.9(9) . . . . ?
C02B C01O C01S C02C -177.6(6) . . . . ?
C02B C01O C021 O00D -6.5(8) . . . . ?
C02B C01O C021 C022 177.6(5) . . . . ?
C02E C02Q C02S O00I 174.6(6) . . . . ?
C02E C02Q C02S C02X -1.9(9) . . . . ?
C02E C02T C02U C02X -1.1(11) . . . . ?
C02F C00Z C01L C00Y -177.7(6) . . . . ?
C02G C020 C02H C02I -178.9(6) . . . . ?
C02H C02I C02J O00O -178.4(5) . . . . ?
C02H C02I C02J C02B -0.3(9) . . . . ?
C02K C010 C02A C02M 0.1(9) . . . . ?
C02K C010 C02A C02Q -177.7(6) . . . . ?
C02M C01H C026 C02K 0.4(9) . . . . ?
C02M C02A C02Q C02E 115.4(7) . . . . ?
C02M C02A C02Q C02S -63.9(8) . . . . ?
C02N C017 C01I C01F -1.6(8) . . . . ?
C02O C01F C01I C017 -178.9(6) . . . . ?
C02O C01F C01Y C029 179.5(6) . . . . ?
C02P C01D C01T C01U 178.7(6) . . . . ?
C02Q C02A C02M O00L -4.3(8) . . . . ?
C02Q C02A C02M C01H 179.3(5) . . . . ?
C02Q C02E C02T C02U -0.9(11) . . . . ?
C02Q C02E C02T C030 -179.7(9) . . . . ?
C02Q C02S C02X Cu2 -105.6(5) . . . . ?
C02Q C02S C02X C02U 0.0(9) . . . . ?
C02R C00R C00S C01A 179.0(6) . . . . ?
C02R C00R C01M C02D -178.4(6) . . . . ?
C02T C02E C02Q C02A -176.8(7) . . . . ?
C02T C02E C02Q C02S 2.4(10) . . . . ?
C02T C02U C02X Cu2 103.7(7) . . . . ?
C02T C02U C02X C02S 1.5(10) . . . . ?
C02V C011 C014 C012 180.0(6) . . . . ?
C02V C011 C016 C00V 178.7(6) . . . . ?
C02Y C02C C02L C022 177.4(6) . . . . ?
C030 C02T C02U C02X 177.8(9) . . . . ?

_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 1.503
_oxdiff_exptl_absorpt_empirical_full_min 0.627
