# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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-131
_database_code_depnum_ccdc_archive 'CCDC 2064328'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-12-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H62 Co N2 O16 P3 Ti3'
_chemical_formula_sum            'C41 H62 Co N2 O16 P3 Ti3'
_chemical_formula_weight         1134.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.4128(8)
_cell_length_b                   14.5276(9)
_cell_length_c                   16.4809(13)
_cell_angle_alpha                87.099(6)
_cell_angle_beta                 76.719(7)
_cell_angle_gamma                76.096(6)
_cell_volume                     2581.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5451
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8600
_cell_measurement_theta_min      3.7120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16735
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.346
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_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    -56.00  42.00   1.00   25.00    --   15.91 -37.00 -30.00   98
  2  ω    -19.00  19.00   1.00   25.00    --   15.91 105.00 -42.00   38
  3  ω     40.00  66.00   1.00   25.00    --   15.91 178.00   0.00   26
  4  ω    -10.00  81.00   1.00   25.00    --   15.91  37.00 150.00   91
  5  ω    -20.00  56.00   1.00   25.00    --   15.91 -99.00-120.00   76
  6  ω    -12.00  21.00   1.00   25.00    --  -17.09 -99.00 120.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0354157000
_diffrn_orient_matrix_UB_12      -0.0475154000
_diffrn_orient_matrix_UB_13      -0.0019290000
_diffrn_orient_matrix_UB_21      -0.0007221000
_diffrn_orient_matrix_UB_22      -0.0023508000
_diffrn_orient_matrix_UB_23      -0.0427598000
_diffrn_orient_matrix_UB_31      0.0553339000
_diffrn_orient_matrix_UB_32      0.0163310000
_diffrn_orient_matrix_UB_33      -0.0111066000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6744
_reflns_number_total             9084
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1160
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00W(H00W), C011(H011), C015(H015), C018(H018), C01P(H0AA)
2.b Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00S(H00S), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C012(H012), C013(H013), C014(H014), C019(H019), C01A(H01G), C01B(H01H),
 C01C(H01I), C01D(H01J), C01E(H01K), C01F(H01L), C01H(H01P), C01J(H01T),
 C01K(H01U)
2.c X=CH2 refined with riding coordinates:
 N00U(H00A,H00B)
2.d Idealised Me refined as rotating group:
 C016(H01A,H01B,H01C), C017(H01D,H01E,H01F), C01G(H01M,H01N,H01O), C01I(H01Q,
 H01R,H01S), C01L(H01V,H01W,H01X), C01M(H01Y,H,HA), C01N(H01Z,HB,HC), C01O(H01,
 HD,HE), C01Q(H1AA,HF,HG), C01S(H2AA,HH,HI), C01T(H3AA,HJ,HK), C01U(H4AA,HL,HM)
;
_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
Co01 Co 0.68858(4) 0.30574(3) 0.39636(3) 0.03092(13) Uani 1 1 d . . . . .
Ti02 Ti 0.53987(5) 0.10470(4) 0.31198(4) 0.02933(15) Uani 1 1 d . . . . .
Ti03 Ti 0.70075(5) 0.19741(4) 0.16850(4) 0.03110(16) Uani 1 1 d . . . . .
Ti04 Ti 0.43319(6) 0.30667(4) 0.25081(4) 0.03395(16) Uani 1 1 d . . . . .
P005 P 0.81332(8) 0.10542(6) 0.31880(5) 0.0302(2) Uani 1 1 d . . . . .
P006 P 0.41786(8) 0.27201(6) 0.44168(5) 0.0317(2) Uani 1 1 d . . . . .
P007 P 0.65500(9) 0.40673(6) 0.23044(6) 0.0349(2) Uani 1 1 d . . . . .
O008 O 0.58618(18) 0.22764(14) 0.27837(12) 0.0271(5) Uani 1 1 d . . . . .
O009 O 0.69907(19) 0.06366(15) 0.34477(13) 0.0297(5) Uani 1 1 d . . . . .
O00A O 0.6354(2) 0.07998(15) 0.19153(13) 0.0319(5) Uani 1 1 d . . . . .
O00B O 0.45320(19) 0.16577(15) 0.42142(13) 0.0315(5) Uani 1 1 d . . . . .
O00C O 0.5229(2) 0.30756(16) 0.46101(13) 0.0371(6) Uani 1 1 d . . . . .
O00D O 0.83196(19) 0.13556(15) 0.22725(13) 0.0326(5) Uani 1 1 d . . . . .
O00E O 0.3665(2) 0.32914(16) 0.37137(14) 0.0354(5) Uani 1 1 d . . . . .
O00F O 0.8089(2) 0.18431(15) 0.37640(14) 0.0350(5) Uani 1 1 d . . . . .
O00G O 0.4946(2) -0.00218(15) 0.33579(14) 0.0366(6) Uani 1 1 d . . . . .
O00H O 0.39521(19) 0.17736(16) 0.26658(13) 0.0361(6) Uani 1 1 d . . . . .
O00I O 0.5404(2) 0.26138(16) 0.13760(13) 0.0367(6) Uani 1 1 d . . . . .
O00J O 0.6890(2) 0.40662(16) 0.31352(14) 0.0420(6) Uani 1 1 d . . . . .
O00K O 0.7342(2) 0.32268(15) 0.17484(14) 0.0362(6) Uani 1 1 d . . . . .
O00L O 0.5159(2) 0.41417(15) 0.24053(14) 0.0382(6) Uani 1 1 d . . . . .
O00M O 0.3012(2) 0.37134(18) 0.21667(15) 0.0487(7) Uani 1 1 d . . . . .
O00N O 0.8003(2) 0.17133(17) 0.06854(14) 0.0431(6) Uani 1 1 d . . . . .
N00O N 0.7691(3) 0.3563(2) 0.48018(18) 0.0379(7) Uani 1 1 d . . . . .
C00P C 0.9435(3) 0.0106(2) 0.3273(2) 0.0330(8) Uani 1 1 d . . . . .
C00Q C 0.3000(3) 0.2916(2) 0.5354(2) 0.0330(8) Uani 1 1 d . . . . .
C00R C 0.2368(3) 0.2230(3) 0.5698(2) 0.0400(9) Uani 1 1 d . . . . .
H00R H 0.2504 0.1664 0.5413 0.048 Uiso 1 1 calc R . . . .
C00S C 0.2752(3) 0.3757(3) 0.5798(2) 0.0407(9) Uani 1 1 d . . . . .
H00S H 0.3155 0.4228 0.5574 0.049 Uiso 1 1 calc R . . . .
C00T C 0.6895(3) 0.5102(2) 0.1748(2) 0.0375(8) Uani 1 1 d . . . . .
N00U N 0.5885(3) 0.4337(3) 0.5688(2) 0.0696(11) Uani 1 1 d . . . . .
H00A H 0.5468 0.4100 0.5415 0.083 Uiso 1 1 calc R . . . .
H00B H 0.5507 0.4703 0.6108 0.083 Uiso 1 1 calc R . . . .
C00V C 0.7131(4) 0.4133(3) 0.5456(2) 0.0457(10) Uani 1 1 d . . . . .
C00W C 0.4712(4) -0.0805(3) 0.3889(2) 0.0452(9) Uani 1 1 d . . . . .
H00W H 0.5337 -0.0958 0.4227 0.054 Uiso 1 1 calc R . . . .
C00X C 0.1542(3) 0.2384(3) 0.6460(2) 0.0492(10) Uani 1 1 d . . . . .
H00X H 0.1129 0.1920 0.6688 0.059 Uiso 1 1 calc R . . . .
C00Y C 0.9519(4) -0.0293(3) 0.4042(3) 0.0502(10) Uani 1 1 d . . . . .
H00Y H 0.8929 -0.0037 0.4514 0.060 Uiso 1 1 calc R . . . .
C00Z C 0.8940(4) 0.3358(3) 0.4580(3) 0.0541(11) Uani 1 1 d . . . . .
H00Z H 0.9333 0.2960 0.4124 0.065 Uiso 1 1 calc R . . . .
C010 C 0.6150(4) 0.5988(3) 0.1954(3) 0.0572(11) Uani 1 1 d . . . . .
H010 H 0.5442 0.6058 0.2381 0.069 Uiso 1 1 calc R . . . .
C011 C 0.6789(4) -0.0070(3) 0.1432(2) 0.0508(10) Uani 1 1 d . . . . .
H011 H 0.7293 0.0088 0.0901 0.061 Uiso 1 1 calc R . . . .
C012 C 1.0332(4) -0.0283(3) 0.2594(3) 0.0567(11) Uani 1 1 d . . . . .
H012 H 1.0301 -0.0027 0.2069 0.068 Uiso 1 1 calc R . . . .
C013 C 0.1928(3) 0.3909(3) 0.6556(2) 0.0478(10) Uani 1 1 d . . . . .
H013 H 0.1780 0.4475 0.6844 0.057 Uiso 1 1 calc R . . . .
C014 C 0.1325(3) 0.3219(3) 0.6887(2) 0.0522(11) Uani 1 1 d . . . . .
H014 H 0.0767 0.3317 0.7401 0.063 Uiso 1 1 calc R . . . .
C015 C 0.2858(4) 0.1442(3) 0.2643(3) 0.0588(12) Uani 1 1 d . . . . .
H015 H 0.3076 0.0756 0.2736 0.071 Uiso 1 1 calc R . . . .
C016 C 0.3474(4) -0.0499(3) 0.4462(2) 0.0600(12) Uani 1 1 d . . . . .
H01A H 0.3463 0.0035 0.4786 0.090 Uiso 1 1 calc GR . . . .
H01B H 0.3311 -0.1012 0.4827 0.090 Uiso 1 1 calc GR . . . .
H01C H 0.2851 -0.0323 0.4142 0.090 Uiso 1 1 calc GR . . . .
C017 C 0.4855(4) -0.1659(3) 0.3363(3) 0.0597(12) Uani 1 1 d . . . . .
H01D H 0.4301 -0.1506 0.2991 0.089 Uiso 1 1 calc GR . . . .
H01E H 0.4662 -0.2172 0.3717 0.089 Uiso 1 1 calc GR . . . .
H01F H 0.5693 -0.1843 0.3045 0.089 Uiso 1 1 calc GR . . . .
C018 C 0.5097(4) 0.2879(3) 0.0580(2) 0.0508(10) Uani 1 1 d . . . . .
H018 H 0.4192 0.3082 0.0683 0.061 Uiso 1 1 calc R . . . .
C019 C 0.7930(4) 0.5015(3) 0.1115(3) 0.0654(13) Uani 1 1 d . . . . .
H019 H 0.8449 0.4419 0.0974 0.079 Uiso 1 1 calc R . . . .
C01A C 0.7464(5) 0.6687(3) 0.0894(3) 0.0717(14) Uani 1 1 d . . . . .
H01G H 0.7649 0.7220 0.0607 0.086 Uiso 1 1 calc R . . . .
C01B C 1.0466(4) -0.1067(3) 0.4124(3) 0.0640(13) Uani 1 1 d . . . . .
H01H H 1.0505 -0.1328 0.4647 0.077 Uiso 1 1 calc R . . . .
C01C C 1.1333(4) -0.1441(3) 0.3445(4) 0.0714(14) Uani 1 1 d . . . . .
H01I H 1.1964 -0.1965 0.3499 0.086 Uiso 1 1 calc R . . . .
C01D C 0.6442(5) 0.6778(3) 0.1530(3) 0.0682(13) Uani 1 1 d . . . . .
H01J H 0.5936 0.7376 0.1681 0.082 Uiso 1 1 calc R . . . .
C01E C 0.7823(5) 0.4506(3) 0.5903(3) 0.0710(14) Uani 1 1 d . . . . .
H01K H 0.7427 0.4897 0.6363 0.085 Uiso 1 1 calc R . . . .
C01F C 0.9650(4) 0.3698(3) 0.4985(3) 0.0779(15) Uani 1 1 d . . . . .
H01L H 1.0509 0.3536 0.4814 0.094 Uiso 1 1 calc R . . . .
C01G C 0.7633(4) -0.0794(3) 0.1818(3) 0.0619(12) Uani 1 1 d . . . . .
H01M H 0.8339 -0.0561 0.1854 0.093 Uiso 1 1 calc GR . . . .
H01N H 0.7902 -0.1361 0.1485 0.093 Uiso 1 1 calc GR . . . .
H01O H 0.7208 -0.0932 0.2368 0.093 Uiso 1 1 calc GR . . . .
C01H C 1.1285(4) -0.1050(4) 0.2678(4) 0.0721(14) Uani 1 1 d . . . . .
H01P H 1.1893 -0.1299 0.2212 0.087 Uiso 1 1 calc R . . . .
C01I C 0.1840(4) 0.1832(4) 0.3353(3) 0.0794(15) Uani 1 1 d . . . . .
H01Q H 0.2122 0.1698 0.3862 0.119 Uiso 1 1 calc GR . . . .
H01R H 0.1158 0.1548 0.3370 0.119 Uiso 1 1 calc GR . . . .
H01S H 0.1577 0.2506 0.3290 0.119 Uiso 1 1 calc GR . . . .
C01J C 0.8214(5) 0.5811(3) 0.0679(3) 0.0818(16) Uani 1 1 d . . . . .
H01T H 0.8912 0.5745 0.0244 0.098 Uiso 1 1 calc R . . . .
C01K C 0.9075(5) 0.4289(4) 0.5655(4) 0.0855(18) Uani 1 1 d . . . . .
H01U H 0.9544 0.4539 0.5940 0.103 Uiso 1 1 calc R . . . .
C01L C 0.5591(5) 0.3707(3) 0.0234(3) 0.0783(15) Uani 1 1 d . . . . .
H01V H 0.5338 0.4201 0.0647 0.117 Uiso 1 1 calc GR . . . .
H01W H 0.5275 0.3935 -0.0249 0.117 Uiso 1 1 calc GR . . . .
H01X H 0.6479 0.3521 0.0081 0.117 Uiso 1 1 calc GR . . . .
C01M C 0.2577(5) 0.1555(4) 0.1817(3) 0.0881(17) Uani 1 1 d . . . . .
H01Y H 0.2484 0.2208 0.1653 0.132 Uiso 1 1 calc GR . . . .
H H 0.1822 0.1366 0.1833 0.132 Uiso 1 1 calc GR . . . .
HA H 0.3242 0.1167 0.1422 0.132 Uiso 1 1 calc GR . . . .
C01N C 0.5753(5) -0.0373(4) 0.1220(3) 0.0907(18) Uani 1 1 d . . . . .
H01Z H 0.5189 -0.0488 0.1723 0.136 Uiso 1 1 calc GR . . . .
HB H 0.6068 -0.0945 0.0893 0.136 Uiso 1 1 calc GR . . . .
HC H 0.5328 0.0116 0.0906 0.136 Uiso 1 1 calc GR . . . .
C01O C 0.5486(5) 0.2043(4) 0.0003(3) 0.0890(17) Uani 1 1 d . . . . .
H01 H 0.6352 0.1764 -0.0047 0.133 Uiso 1 1 calc GR . . . .
HD H 0.5339 0.2246 -0.0536 0.133 Uiso 1 1 calc GR . . . .
HE H 0.5017 0.1584 0.0222 0.133 Uiso 1 1 calc GR . . . .
C01P C 0.9119(5) 0.1638(6) 0.0088(3) 0.111(2) Uani 1 1 d . . . . .
H0AA H 0.9279 0.1014 -0.0170 0.133 Uiso 1 1 calc R . . . .
C01Q C 0.2388(6) 0.5263(5) 0.1676(5) 0.142(3) Uani 1 1 d . . . . .
H1AA H 0.2402 0.5533 0.2193 0.213 Uiso 1 1 calc GR . . . .
HF H 0.1764 0.5670 0.1434 0.213 Uiso 1 1 calc GR . . . .
HG H 0.3182 0.5197 0.1300 0.213 Uiso 1 1 calc GR . . . .
C01R C 0.2108(5) 0.4331(5) 0.1832(5) 0.118(2) Uani 1 1 d . . . . .
C01S C 0.0922(6) 0.4246(5) 0.2086(6) 0.171(4) Uani 1 1 d . . . . .
H2AA H 0.0895 0.3597 0.2035 0.256 Uiso 1 1 calc GR . . . .
HH H 0.0422 0.4638 0.1746 0.256 Uiso 1 1 calc GR . . . .
HI H 0.0608 0.4444 0.2658 0.256 Uiso 1 1 calc GR . . . .
C01T C 0.9055(7) 0.2273(8) -0.0566(5) 0.226(6) Uani 1 1 d . . . . .
H3AA H 0.8408 0.2208 -0.0827 0.338 Uiso 1 1 calc GR . . . .
HJ H 0.9832 0.2143 -0.0967 0.338 Uiso 1 1 calc GR . . . .
HK H 0.8880 0.2908 -0.0357 0.338 Uiso 1 1 calc GR . . . .
C01U C 1.0163(6) 0.1595(8) 0.0449(4) 0.196(5) Uani 1 1 d . . . . .
H4AA H 0.9927 0.2036 0.0906 0.294 Uiso 1 1 calc GR . . . .
HL H 1.0825 0.1755 0.0035 0.294 Uiso 1 1 calc GR . . . .
HM H 1.0435 0.0965 0.0649 0.294 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O00C 1.940(2) . ?
Co01 O00F 1.948(2) . ?
Co01 O00J 1.952(2) . ?
Co01 N00O 2.075(3) . ?
Ti02 Ti03 3.1062(8) . ?
Ti02 Ti04 3.1073(9) . ?
Ti02 O008 1.9988(19) . ?
Ti02 O009 1.961(2) . ?
Ti02 O00A 2.037(2) . ?
Ti02 O00B 1.985(2) . ?
Ti02 O00G 1.750(2) . ?
Ti02 O00H 2.013(2) . ?
Ti03 Ti04 3.1096(9) . ?
Ti03 O008 1.974(2) . ?
Ti03 O00A 2.006(2) . ?
Ti03 O00D 1.979(2) . ?
Ti03 O00I 2.009(2) . ?
Ti03 O00K 1.960(2) . ?
Ti03 O00N 1.773(2) . ?
Ti04 O008 1.980(2) . ?
Ti04 O00E 1.971(2) . ?
Ti04 O00H 2.018(2) . ?
Ti04 O00I 2.025(2) . ?
Ti04 O00L 1.991(2) . ?
Ti04 O00M 1.767(2) . ?
P005 O009 1.533(2) . ?
P005 O00D 1.531(2) . ?
P005 O00F 1.509(2) . ?
P005 C00P 1.793(3) . ?
P006 O00B 1.532(2) . ?
P006 O00C 1.515(2) . ?
P006 O00E 1.535(2) . ?
P006 C00Q 1.784(3) . ?
P007 O00J 1.506(2) . ?
P007 O00K 1.533(2) . ?
P007 O00L 1.536(2) . ?
P007 C00T 1.799(3) . ?
O00A C011 1.448(4) . ?
O00G C00W 1.438(4) . ?
O00H C015 1.452(4) . ?
O00I C018 1.445(4) . ?
O00M C01R 1.393(5) . ?
O00N C01P 1.404(5) . ?
N00O C00V 1.332(5) . ?
N00O C00Z 1.350(5) . ?
C00P C00Y 1.381(5) . ?
C00P C012 1.370(5) . ?
C00Q C00R 1.391(4) . ?
C00Q C00S 1.392(5) . ?
C00R H00R 0.9300 . ?
C00R C00X 1.378(5) . ?
C00S H00S 0.9300 . ?
C00S C013 1.373(5) . ?
C00T C010 1.371(5) . ?
C00T C019 1.370(5) . ?
N00U H00A 0.8600 . ?
N00U H00B 0.8600 . ?
N00U C00V 1.347(5) . ?
C00V C01E 1.405(5) . ?
C00W H00W 0.9800 . ?
C00W C016 1.488(5) . ?
C00W C017 1.505(5) . ?
C00X H00X 0.9300 . ?
C00X C014 1.374(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C01B 1.385(6) . ?
C00Z H00Z 0.9300 . ?
C00Z C01F 1.349(5) . ?
C010 H010 0.9300 . ?
C010 C01D 1.382(5) . ?
C011 H011 0.9800 . ?
C011 C01G 1.471(5) . ?
C011 C01N 1.473(6) . ?
C012 H012 0.9300 . ?
C012 C01H 1.383(6) . ?
C013 H013 0.9300 . ?
C013 C014 1.370(5) . ?
C014 H014 0.9300 . ?
C015 H015 0.9800 . ?
C015 C01I 1.472(6) . ?
C015 C01M 1.461(6) . ?
C016 H01A 0.9600 . ?
C016 H01B 0.9600 . ?
C016 H01C 0.9600 . ?
C017 H01D 0.9600 . ?
C017 H01E 0.9600 . ?
C017 H01F 0.9600 . ?
C018 H018 0.9800 . ?
C018 C01L 1.482(5) . ?
C018 C01O 1.497(6) . ?
C019 H019 0.9300 . ?
C019 C01J 1.395(5) . ?
C01A H01G 0.9300 . ?
C01A C01D 1.362(6) . ?
C01A C01J 1.364(7) . ?
C01B H01H 0.9300 . ?
C01B C01C 1.350(6) . ?
C01C H01I 0.9300 . ?
C01C C01H 1.366(7) . ?
C01D H01J 0.9300 . ?
C01E H01K 0.9300 . ?
C01E C01K 1.355(7) . ?
C01F H01L 0.9300 . ?
C01F C01K 1.370(7) . ?
C01G H01M 0.9600 . ?
C01G H01N 0.9600 . ?
C01G H01O 0.9600 . ?
C01H H01P 0.9300 . ?
C01I H01Q 0.9600 . ?
C01I H01R 0.9600 . ?
C01I H01S 0.9600 . ?
C01J H01T 0.9300 . ?
C01K H01U 0.9300 . ?
C01L H01V 0.9600 . ?
C01L H01W 0.9600 . ?
C01L H01X 0.9600 . ?
C01M H01Y 0.9600 . ?
C01M H 0.9600 . ?
C01M HA 0.9600 . ?
C01N H01Z 0.9600 . ?
C01N HB 0.9600 . ?
C01N HC 0.9600 . ?
C01O H01 0.9600 . ?
C01O HD 0.9600 . ?
C01O HE 0.9600 . ?
C01P H0AA 0.9800 . ?
C01P C01T 1.385(8) . ?
C01P C01U 1.437(7) . ?
C01Q H1AA 0.9600 . ?
C01Q HF 0.9600 . ?
C01Q HG 0.9600 . ?
C01Q C01R 1.461(8) . ?
C01R C01S 1.356(8) . ?
C01S H2AA 0.9600 . ?
C01S HH 0.9600 . ?
C01S HI 0.9600 . ?
C01T H3AA 0.9600 . ?
C01T HJ 0.9600 . ?
C01T HK 0.9600 . ?
C01U H4AA 0.9600 . ?
C01U HL 0.9600 . ?
C01U HM 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00C Co01 O00F 118.45(10) . . ?
O00C Co01 O00J 112.02(10) . . ?
O00C Co01 N00O 103.03(10) . . ?
O00F Co01 O00J 121.41(10) . . ?
O00F Co01 N00O 95.76(10) . . ?
O00J Co01 N00O 100.16(10) . . ?
Ti03 Ti02 Ti04 60.06(2) . . ?
O008 Ti02 Ti03 38.29(6) . . ?
O008 Ti02 Ti04 38.44(6) . . ?
O008 Ti02 O00A 77.11(8) . . ?
O008 Ti02 O00H 77.44(8) . . ?
O009 Ti02 Ti03 81.23(6) . . ?
O009 Ti02 Ti04 125.19(6) . . ?
O009 Ti02 O008 87.07(8) . . ?
O009 Ti02 O00A 87.61(9) . . ?
O009 Ti02 O00B 93.28(9) . . ?
O009 Ti02 O00H 164.41(8) . . ?
O00A Ti02 Ti03 39.45(5) . . ?
O00A Ti02 Ti04 85.29(6) . . ?
O00B Ti02 Ti03 124.59(6) . . ?
O00B Ti02 Ti04 80.87(7) . . ?
O00B Ti02 O008 86.62(8) . . ?
O00B Ti02 O00A 163.65(8) . . ?
O00B Ti02 O00H 87.62(9) . . ?
O00G Ti02 Ti03 139.96(8) . . ?
O00G Ti02 Ti04 138.69(8) . . ?
O00G Ti02 O008 176.19(10) . . ?
O00G Ti02 O009 96.02(10) . . ?
O00G Ti02 O00A 100.75(9) . . ?
O00G Ti02 O00B 95.40(10) . . ?
O00G Ti02 O00H 99.39(10) . . ?
O00H Ti02 Ti03 85.46(6) . . ?
O00H Ti02 Ti04 39.64(6) . . ?
O00H Ti02 O00A 87.23(9) . . ?
Ti02 Ti03 Ti04 59.99(2) . . ?
O008 Ti03 Ti02 38.86(6) . . ?
O008 Ti03 Ti04 38.22(6) . . ?
O008 Ti03 O00A 78.38(8) . . ?
O008 Ti03 O00D 88.36(9) . . ?
O008 Ti03 O00I 77.49(9) . . ?
O00A Ti03 Ti02 40.16(6) . . ?
O00A Ti03 Ti04 85.72(7) . . ?
O00A Ti03 O00I 87.75(9) . . ?
O00D Ti03 Ti02 81.64(6) . . ?
O00D Ti03 Ti04 126.38(7) . . ?
O00D Ti03 O00A 87.18(9) . . ?
O00D Ti03 O00I 165.66(9) . . ?
O00I Ti03 Ti02 85.84(6) . . ?
O00I Ti03 Ti04 39.75(6) . . ?
O00K Ti03 Ti02 124.62(7) . . ?
O00K Ti03 Ti04 81.96(7) . . ?
O00K Ti03 O008 86.24(9) . . ?
O00K Ti03 O00A 164.61(9) . . ?
O00K Ti03 O00D 92.72(9) . . ?
O00K Ti03 O00I 88.64(9) . . ?
O00N Ti03 Ti02 141.20(8) . . ?
O00N Ti03 Ti04 140.29(9) . . ?
O00N Ti03 O008 178.47(10) . . ?
O00N Ti03 O00A 101.46(10) . . ?
O00N Ti03 O00D 93.15(10) . . ?
O00N Ti03 O00I 101.00(10) . . ?
O00N Ti03 O00K 93.91(10) . . ?
Ti02 Ti04 Ti03 59.95(2) . . ?
O008 Ti04 Ti02 38.87(5) . . ?
O008 Ti04 Ti03 38.09(6) . . ?
O008 Ti04 O00H 77.72(8) . . ?
O008 Ti04 O00I 76.98(9) . . ?
O008 Ti04 O00L 86.38(9) . . ?
O00E Ti04 Ti02 82.00(7) . . ?
O00E Ti04 Ti03 125.49(7) . . ?
O00E Ti04 O008 87.71(9) . . ?
O00E Ti04 O00H 88.36(9) . . ?
O00E Ti04 O00I 164.67(10) . . ?
O00E Ti04 O00L 92.06(9) . . ?
O00H Ti04 Ti02 39.50(6) . . ?
O00H Ti04 Ti03 85.27(7) . . ?
O00H Ti04 O00I 87.70(9) . . ?
O00I Ti04 Ti02 85.54(7) . . ?
O00I Ti04 Ti03 39.37(6) . . ?
O00L Ti04 Ti02 124.85(7) . . ?
O00L Ti04 Ti03 81.53(7) . . ?
O00L Ti04 O00H 164.07(10) . . ?
O00L Ti04 O00I 87.73(9) . . ?
O00M Ti04 Ti02 139.82(8) . . ?
O00M Ti04 Ti03 136.83(9) . . ?
O00M Ti04 O008 174.37(11) . . ?
O00M Ti04 O00E 97.58(11) . . ?
O00M Ti04 O00H 100.41(10) . . ?
O00M Ti04 O00I 97.70(11) . . ?
O00M Ti04 O00L 95.32(11) . . ?
O009 P005 C00P 105.96(13) . . ?
O00D P005 O009 110.67(12) . . ?
O00D P005 C00P 107.19(15) . . ?
O00F P005 O009 112.07(12) . . ?
O00F P005 O00D 112.67(12) . . ?
O00F P005 C00P 107.89(14) . . ?
O00B P006 O00E 110.38(12) . . ?
O00B P006 C00Q 108.10(14) . . ?
O00C P006 O00B 113.09(13) . . ?
O00C P006 O00E 111.58(12) . . ?
O00C P006 C00Q 104.74(13) . . ?
O00E P006 C00Q 108.65(14) . . ?
O00J P007 O00K 112.87(14) . . ?
O00J P007 O00L 111.71(14) . . ?
O00J P007 C00T 107.59(14) . . ?
O00K P007 O00L 111.89(12) . . ?
O00K P007 C00T 105.02(15) . . ?
O00L P007 C00T 107.28(15) . . ?
Ti03 O008 Ti02 102.85(9) . . ?
Ti03 O008 Ti04 103.69(9) . . ?
Ti04 O008 Ti02 102.69(9) . . ?
P005 O009 Ti02 128.39(13) . . ?
Ti03 O00A Ti02 100.39(9) . . ?
C011 O00A Ti02 130.5(2) . . ?
C011 O00A Ti03 126.6(2) . . ?
P006 O00B Ti02 127.01(13) . . ?
P006 O00C Co01 131.75(14) . . ?
P005 O00D Ti03 126.57(13) . . ?
P006 O00E Ti04 126.14(14) . . ?
P005 O00F Co01 127.85(13) . . ?
C00W O00G Ti02 154.3(2) . . ?
Ti02 O00H Ti04 100.86(8) . . ?
C015 O00H Ti02 125.6(2) . . ?
C015 O00H Ti04 132.5(2) . . ?
Ti03 O00I Ti04 100.88(9) . . ?
C018 O00I Ti03 132.0(2) . . ?
C018 O00I Ti04 126.1(2) . . ?
P007 O00J Co01 126.56(13) . . ?
P007 O00K Ti03 127.72(13) . . ?
P007 O00L Ti04 126.49(14) . . ?
C01R O00M Ti04 169.7(3) . . ?
C01P O00N Ti03 154.8(3) . . ?
C00V N00O Co01 128.0(2) . . ?
C00V N00O C00Z 118.1(3) . . ?
C00Z N00O Co01 113.4(2) . . ?
C00Y C00P P005 119.6(3) . . ?
C012 C00P P005 122.7(3) . . ?
C012 C00P C00Y 117.6(4) . . ?
C00R C00Q P006 122.6(3) . . ?
C00R C00Q C00S 117.8(3) . . ?
C00S C00Q P006 119.5(2) . . ?
C00Q C00R H00R 119.9 . . ?
C00X C00R C00Q 120.3(3) . . ?
C00X C00R H00R 119.9 . . ?
C00Q C00S H00S 119.1 . . ?
C013 C00S C00Q 121.7(3) . . ?
C013 C00S H00S 119.1 . . ?
C010 C00T P007 121.3(3) . . ?
C019 C00T P007 119.9(3) . . ?
C019 C00T C010 118.8(3) . . ?
H00A N00U H00B 120.0 . . ?
C00V N00U H00A 120.0 . . ?
C00V N00U H00B 120.0 . . ?
N00O C00V N00U 118.7(3) . . ?
N00O C00V C01E 120.8(4) . . ?
N00U C00V C01E 120.5(4) . . ?
O00G C00W H00W 108.1 . . ?
O00G C00W C016 108.5(3) . . ?
O00G C00W C017 109.6(3) . . ?
C016 C00W H00W 108.1 . . ?
C016 C00W C017 114.3(3) . . ?
C017 C00W H00W 108.1 . . ?
C00R C00X H00X 119.7 . . ?
C014 C00X C00R 120.5(3) . . ?
C014 C00X H00X 119.7 . . ?
C00P C00Y H00Y 119.4 . . ?
C00P C00Y C01B 121.3(4) . . ?
C01B C00Y H00Y 119.4 . . ?
N00O C00Z H00Z 118.2 . . ?
C01F C00Z N00O 123.5(4) . . ?
C01F C00Z H00Z 118.2 . . ?
C00T C010 H010 119.8 . . ?
C00T C010 C01D 120.5(4) . . ?
C01D C010 H010 119.8 . . ?
O00A C011 H011 105.8 . . ?
O00A C011 C01G 111.5(3) . . ?
O00A C011 C01N 111.2(4) . . ?
C01G C011 H011 105.8 . . ?
C01G C011 C01N 115.9(3) . . ?
C01N C011 H011 105.8 . . ?
C00P C012 H012 119.5 . . ?
C00P C012 C01H 121.1(4) . . ?
C01H C012 H012 119.5 . . ?
C00S C013 H013 120.3 . . ?
C014 C013 C00S 119.4(4) . . ?
C014 C013 H013 120.3 . . ?
C00X C014 H014 119.9 . . ?
C013 C014 C00X 120.2(4) . . ?
C013 C014 H014 119.9 . . ?
O00H C015 H015 105.7 . . ?
O00H C015 C01I 110.3(3) . . ?
O00H C015 C01M 111.7(3) . . ?
C01I C015 H015 105.7 . . ?
C01M C015 H015 105.7 . . ?
C01M C015 C01I 116.8(4) . . ?
C00W C016 H01A 109.5 . . ?
C00W C016 H01B 109.5 . . ?
C00W C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C00W C017 H01D 109.5 . . ?
C00W C017 H01E 109.5 . . ?
C00W C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
O00I C018 H018 107.0 . . ?
O00I C018 C01L 110.5(3) . . ?
O00I C018 C01O 110.9(3) . . ?
C01L C018 H018 107.0 . . ?
C01L C018 C01O 114.2(4) . . ?
C01O C018 H018 107.0 . . ?
C00T C019 H019 119.7 . . ?
C00T C019 C01J 120.7(4) . . ?
C01J C019 H019 119.7 . . ?
C01D C01A H01G 120.1 . . ?
C01D C01A C01J 119.8(4) . . ?
C01J C01A H01G 120.1 . . ?
C00Y C01B H01H 120.0 . . ?
C01C C01B C00Y 119.9(5) . . ?
C01C C01B H01H 120.0 . . ?
C01B C01C H01I 120.0 . . ?
C01B C01C C01H 120.0(4) . . ?
C01H C01C H01I 120.0 . . ?
C010 C01D H01J 119.7 . . ?
C01A C01D C010 120.5(4) . . ?
C01A C01D H01J 119.7 . . ?
C00V C01E H01K 120.4 . . ?
C01K C01E C00V 119.2(4) . . ?
C01K C01E H01K 120.4 . . ?
C00Z C01F H01L 120.8 . . ?
C00Z C01F C01K 118.5(4) . . ?
C01K C01F H01L 120.8 . . ?
C011 C01G H01M 109.5 . . ?
C011 C01G H01N 109.5 . . ?
C011 C01G H01O 109.5 . . ?
H01M C01G H01N 109.5 . . ?
H01M C01G H01O 109.5 . . ?
H01N C01G H01O 109.5 . . ?
C012 C01H H01P 120.0 . . ?
C01C C01H C012 120.0(5) . . ?
C01C C01H H01P 120.0 . . ?
C015 C01I H01Q 109.5 . . ?
C015 C01I H01R 109.5 . . ?
C015 C01I H01S 109.5 . . ?
H01Q C01I H01R 109.5 . . ?
H01Q C01I H01S 109.5 . . ?
H01R C01I H01S 109.5 . . ?
C019 C01J H01T 120.2 . . ?
C01A C01J C019 119.7(4) . . ?
C01A C01J H01T 120.2 . . ?
C01E C01K C01F 119.9(4) . . ?
C01E C01K H01U 120.1 . . ?
C01F C01K H01U 120.1 . . ?
C018 C01L H01V 109.5 . . ?
C018 C01L H01W 109.5 . . ?
C018 C01L H01X 109.5 . . ?
H01V C01L H01W 109.5 . . ?
H01V C01L H01X 109.5 . . ?
H01W C01L H01X 109.5 . . ?
C015 C01M H01Y 109.5 . . ?
C015 C01M H 109.5 . . ?
C015 C01M HA 109.5 . . ?
H01Y C01M H 109.5 . . ?
H01Y C01M HA 109.5 . . ?
H C01M HA 109.5 . . ?
C011 C01N H01Z 109.5 . . ?
C011 C01N HB 109.5 . . ?
C011 C01N HC 109.5 . . ?
H01Z C01N HB 109.5 . . ?
H01Z C01N HC 109.5 . . ?
HB C01N HC 109.5 . . ?
C018 C01O H01 109.5 . . ?
C018 C01O HD 109.5 . . ?
C018 C01O HE 109.5 . . ?
H01 C01O HD 109.5 . . ?
H01 C01O HE 109.5 . . ?
HD C01O HE 109.5 . . ?
O00N C01P H0AA 104.7 . . ?
O00N C01P C01U 113.1(5) . . ?
C01T C01P O00N 114.7(6) . . ?
C01T C01P H0AA 104.7 . . ?
C01T C01P C01U 113.6(6) . . ?
C01U C01P H0AA 104.7 . . ?
H1AA C01Q HF 109.5 . . ?
H1AA C01Q HG 109.5 . . ?
HF C01Q HG 109.5 . . ?
C01R C01Q H1AA 109.5 . . ?
C01R C01Q HF 109.5 . . ?
C01R C01Q HG 109.5 . . ?
O00M C01R C01Q 111.0(5) . . ?
C01S C01R O00M 118.1(6) . . ?
C01S C01R C01Q 120.8(6) . . ?
C01R C01S H2AA 109.5 . . ?
C01R C01S HH 109.5 . . ?
C01R C01S HI 109.5 . . ?
H2AA C01S HH 109.5 . . ?
H2AA C01S HI 109.5 . . ?
HH C01S HI 109.5 . . ?
C01P C01T H3AA 109.5 . . ?
C01P C01T HJ 109.5 . . ?
C01P C01T HK 109.5 . . ?
H3AA C01T HJ 109.5 . . ?
H3AA C01T HK 109.5 . . ?
HJ C01T HK 109.5 . . ?
C01P C01U H4AA 109.5 . . ?
C01P C01U HL 109.5 . . ?
C01P C01U HM 109.5 . . ?
H4AA C01U HL 109.5 . . ?
H4AA C01U HM 109.5 . . ?
HL C01U HM 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.143
_oxdiff_exptl_absorpt_empirical_full_min 0.840
####################################################################### 
# 
# 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-134
_database_code_depnum_ccdc_archive 'CCDC 2064331'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2018-03-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C54 H72 Co1 O16 P4 Ti3)'
_chemical_formula_sum            'C54 H72 Co O16 P4 Ti3'
_chemical_formula_weight         1303.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C O N P Co Ti'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.7321(9)
_cell_length_b                   16.7321(9)
_cell_length_c                   38.173(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9255.2(11)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    2565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7300
_cell_measurement_theta_min      3.8700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'blusih green'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4062
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6313
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.975
_diffrn_reflns_theta_max         24.975
_diffrn_reflns_theta_min         3.531
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  53.00   1.00   35.00    --  -19.13  37.00 -60.00   65
  2  ω    -71.00 -17.00   1.00   35.00    --  -19.13 -19.00  90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0457645000
_diffrn_orient_matrix_UB_12      0.0193660000
_diffrn_orient_matrix_UB_13      -0.0064543000
_diffrn_orient_matrix_UB_21      -0.0173906000
_diffrn_orient_matrix_UB_22      -0.0144460000
_diffrn_orient_matrix_UB_23      -0.0171787000
_diffrn_orient_matrix_UB_31      0.0014150000
_diffrn_orient_matrix_UB_32      0.0425380000
_diffrn_orient_matrix_UB_33      -0.0028931000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2674
_reflns_number_total             3604
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00D(H00D), C00E(H00E)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00M(H00q),
 C00P(H00u), C00Q(H00v), C00R(H00w), C00S(H00x)
2.c Idealised Me refined as rotating group:
 C00J(H00a,H00b,H00j), C00K(H00k,H00l,H00m), C00L(H00n,H00o,H00p), C00O(H00r,
 H00s,H00t)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co01 Co 0.6667 0.3333 0.55778(2) 0.02972(19) Uani 1 3 d S T P . .
Ti02 Ti 0.61683(3) 0.40625(3) 0.46062(2) 0.02642(16) Uani 1 1 d . . . . .
P03 P 0.48446(5) 0.25977(5) 0.51526(2) 0.0281(2) Uani 1 1 d . . . . .
P004 P 0.6667 0.3333 0.62222(4) 0.0499(4) Uani 1 3 d S T P . .
O005 O 0.6667 0.3333 0.48327(8) 0.0234(7) Uani 1 3 d S T P . .
O006 O 0.51096(11) 0.34604(12) 0.49323(5) 0.0293(4) Uani 1 1 d . . . . .
O007 O 0.55629(12) 0.28801(11) 0.43248(5) 0.0294(4) Uani 1 1 d . . . . .
O008 O 0.49399(12) 0.18713(12) 0.49392(5) 0.0306(5) Uani 1 1 d . . . . .
O009 O 0.53625(12) 0.28154(12) 0.54950(5) 0.0337(5) Uani 1 1 d . . . . .
O00A O 0.57723(12) 0.47202(12) 0.43862(5) 0.0345(5) Uani 1 1 d . . . . .
C00B C 0.36482(18) 0.21014(19) 0.52690(8) 0.0335(7) Uani 1 1 d . . . . .
C00C C 0.3103(2) 0.2436(2) 0.51407(9) 0.0427(8) Uani 1 1 d . . . . .
H00C H 0.3348 0.2920 0.4981 0.051 Uiso 1 1 calc R . . . .
C00D C 0.5465(2) 0.5379(2) 0.43759(10) 0.0529(9) Uani 1 1 d . . . . .
H00D H 0.5715 0.5771 0.4584 0.063 Uiso 1 1 calc R . . . .
C00E C 0.4864(2) 0.2541(2) 0.40556(8) 0.0449(8) Uani 1 1 d . . . . .
H00E H 0.4792 0.1954 0.3973 0.054 Uiso 1 1 calc R . . . .
C00F C 0.3266(2) 0.1386(2) 0.55082(10) 0.0507(9) Uani 1 1 d . . . . .
H00F H 0.3625 0.1155 0.5600 0.061 Uiso 1 1 calc R . . . .
C00G C 0.2199(2) 0.2064(2) 0.52462(11) 0.0576(10) Uani 1 1 d . . . . .
H00G H 0.1839 0.2297 0.5157 0.069 Uiso 1 1 calc R . . . .
C00H C 0.1829(2) 0.1358(3) 0.54806(11) 0.0681(12) Uani 1 1 d . . . . .
H00H H 0.1219 0.1109 0.5552 0.082 Uiso 1 1 calc R . . . .
C00I C 0.2367(2) 0.1012(3) 0.56124(12) 0.0705(12) Uani 1 1 d . . . . .
H00I H 0.2117 0.0527 0.5772 0.085 Uiso 1 1 calc R . . . .
C00J C 0.3953(2) 0.2336(3) 0.42076(11) 0.0680(11) Uani 1 1 d . . . . .
H00A H 0.3779 0.1884 0.4390 0.102 Uiso 1 1 calc GR . . . .
H00B H 0.3492 0.2101 0.4027 0.102 Uiso 1 1 calc GR . . . .
H00J H 0.4006 0.2891 0.4303 0.102 Uiso 1 1 calc GR . . . .
C00K C 0.4461(2) 0.4901(3) 0.44039(13) 0.0745(13) Uani 1 1 d . . . . .
H00K H 0.4193 0.4511 0.4203 0.112 Uiso 1 1 calc GR . . . .
H00L H 0.4259 0.5346 0.4414 0.112 Uiso 1 1 calc GR . . . .
H00M H 0.4272 0.4532 0.4613 0.112 Uiso 1 1 calc GR . . . .
C00L C 0.5171(3) 0.3182(3) 0.37497(10) 0.0773(13) Uani 1 1 d . . . . .
H00N H 0.5272 0.3775 0.3823 0.116 Uiso 1 1 calc GR . . . .
H00O H 0.4704 0.2937 0.3571 0.116 Uiso 1 1 calc GR . . . .
H00P H 0.5735 0.3248 0.3658 0.116 Uiso 1 1 calc GR . . . .
C00M C 0.7950(3) 0.2778(3) 0.62823(11) 0.0728(12) Uani 1 1 d . . . . .
H00Q H 0.7647 0.2419 0.6088 0.087 Uiso 1 1 calc R . . . .
C00N C 0.7656(3) 0.3341(3) 0.64223(10) 0.0659(11) Uani 1 1 d . . . . .
C00O C 0.5871(3) 0.5979(3) 0.40648(13) 0.0964(17) Uani 1 1 d . . . . .
H00R H 0.6531 0.6282 0.4077 0.145 Uiso 1 1 calc GR . . . .
H00S H 0.5681 0.6434 0.4060 0.145 Uiso 1 1 calc GR . . . .
H00T H 0.5662 0.5611 0.3856 0.145 Uiso 1 1 calc GR . . . .
C00P C 0.8686(3) 0.2730(4) 0.64228(13) 0.1026(18) Uani 1 1 d . . . . .
H00U H 0.8871 0.2339 0.6325 0.123 Uiso 1 1 calc R . . . .
C00Q C 0.9126(5) 0.3243(6) 0.6698(2) 0.159(3) Uani 1 1 d . . . . .
H00V H 0.9637 0.3231 0.6787 0.191 Uiso 1 1 calc R . . . .
C00R C 0.8111(5) 0.3862(4) 0.67056(16) 0.146(3) Uani 1 1 d . . . . .
H00W H 0.7940 0.4265 0.6802 0.175 Uiso 1 1 calc R . . . .
C00S C 0.8842(6) 0.3787(6) 0.6852(2) 0.187(4) Uani 1 1 d . . . . .
H00X H 0.9131 0.4112 0.7054 0.224 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 P004 2.4600(17) . ?
Co01 O009 1.9293(18) 3_665 ?
Co01 O009 1.9292(18) . ?
Co01 O009 1.9293(18) 2_655 ?
Ti02 Ti02 3.0990(8) 2_655 ?
Ti02 Ti02 3.0990(8) 3_665 ?
Ti02 O005 1.9872(14) . ?
Ti02 O006 1.9793(18) . ?
Ti02 O007 2.0094(18) 3_665 ?
Ti02 O007 2.0223(18) . ?
Ti02 O008 1.9750(18) 3_665 ?
Ti02 O00A 1.7564(18) . ?
P03 O006 1.5321(19) . ?
P03 O008 1.5362(19) . ?
P03 O009 1.509(2) . ?
P03 C00B 1.798(3) . ?
P004 C00N 1.818(4) . ?
P004 C00N 1.818(4) 2_655 ?
P004 C00N 1.818(4) 3_665 ?
O005 Ti02 1.9872(14) 3_665 ?
O005 Ti02 1.9872(14) 2_655 ?
O007 Ti02 2.0093(18) 2_655 ?
O007 C00E 1.443(3) . ?
O008 Ti02 1.9751(18) 2_655 ?
O00A C00D 1.431(3) . ?
C00B C00C 1.377(4) . ?
C00B C00F 1.382(4) . ?
C00C C00G 1.377(4) . ?
C00D C00K 1.458(5) . ?
C00D C00O 1.483(5) . ?
C00E C00J 1.502(5) . ?
C00E C00L 1.493(5) . ?
C00F C00I 1.368(4) . ?
C00G C00H 1.359(5) . ?
C00H C00I 1.385(5) . ?
C00M C00N 1.370(5) . ?
C00M C00P 1.381(5) . ?
C00N C00R 1.358(6) . ?
C00P C00Q 1.323(8) . ?
C00Q C00S 1.353(10) . ?
C00R C00S 1.406(9) . ?

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
O009 Co01 P004 99.43(6) . . ?
O009 Co01 P004 99.43(6) 3_665 . ?
O009 Co01 P004 99.43(6) 2_655 . ?
O009 Co01 O009 117.37(3) 2_655 . ?
O009 Co01 O009 117.37(3) . 3_665 ?
O009 Co01 O009 117.37(3) 2_655 3_665 ?
Ti02 Ti02 Ti02 60.000(1) 2_655 3_665 ?
O005 Ti02 Ti02 38.76(5) . 2_655 ?
O005 Ti02 Ti02 38.76(5) . 3_665 ?
O005 Ti02 O007 78.13(8) . 3_665 ?
O005 Ti02 O007 77.83(8) . . ?
O006 Ti02 Ti02 81.68(5) . 2_655 ?
O006 Ti02 Ti02 126.10(5) . 3_665 ?
O006 Ti02 O005 87.56(8) . . ?
O006 Ti02 O007 87.31(8) . . ?
O006 Ti02 O007 165.50(7) . 3_665 ?
O007 Ti02 Ti02 85.64(5) 3_665 2_655 ?
O007 Ti02 Ti02 85.43(5) . 3_665 ?
O007 Ti02 Ti02 39.92(5) 3_665 3_665 ?
O007 Ti02 Ti02 39.61(5) . 2_655 ?
O007 Ti02 O007 87.38(10) 3_665 . ?
O008 Ti02 Ti02 81.74(5) 3_665 3_665 ?
O008 Ti02 Ti02 125.40(5) 3_665 2_655 ?
O008 Ti02 O005 86.93(8) 3_665 . ?
O008 Ti02 O006 93.52(8) 3_665 . ?
O008 Ti02 O007 164.69(7) 3_665 . ?
O008 Ti02 O007 88.11(8) 3_665 3_665 ?
O00A Ti02 Ti02 138.16(6) . 3_665 ?
O00A Ti02 Ti02 140.82(7) . 2_655 ?
O00A Ti02 O005 176.71(10) . . ?
O00A Ti02 O006 95.61(8) . . ?
O00A Ti02 O007 98.67(8) . 3_665 ?
O00A Ti02 O007 101.40(8) . . ?
O00A Ti02 O008 93.74(8) . 3_665 ?
O006 P03 O008 111.03(11) . . ?
O006 P03 C00B 107.56(12) . . ?
O008 P03 C00B 107.32(11) . . ?
O009 P03 O006 112.79(10) . . ?
O009 P03 O008 112.09(10) . . ?
O009 P03 C00B 105.65(12) . . ?
C00N P004 Co01 114.83(14) 2_655 . ?
C00N P004 Co01 114.83(14) 3_665 . ?
C00N P004 Co01 114.84(14) . . ?
C00N P004 C00N 103.61(16) . 2_655 ?
C00N P004 C00N 103.62(16) 3_665 2_655 ?
C00N P004 C00N 103.62(16) . 3_665 ?
Ti02 O005 Ti02 102.48(10) 2_655 . ?
Ti02 O005 Ti02 102.47(10) 3_665 2_655 ?
Ti02 O005 Ti02 102.48(10) 3_665 . ?
P03 O006 Ti02 126.04(10) . . ?
Ti02 O007 Ti02 100.47(8) 2_655 . ?
C00E O007 Ti02 125.45(16) . 2_655 ?
C00E O007 Ti02 132.38(17) . . ?
P03 O008 Ti02 126.57(10) . 2_655 ?
P03 O009 Co01 129.38(12) . . ?
C00D O00A Ti02 152.8(2) . . ?
C00C C00B P03 122.4(2) . . ?
C00C C00B C00F 118.2(3) . . ?
C00F C00B P03 119.3(2) . . ?
C00G C00C C00B 120.9(3) . . ?
O00A C00D C00K 109.6(3) . . ?
O00A C00D C00O 108.9(3) . . ?
C00K C00D C00O 116.2(4) . . ?
O007 C00E C00J 110.2(3) . . ?
O007 C00E C00L 110.8(3) . . ?
C00L C00E C00J 114.3(3) . . ?
C00I C00F C00B 121.0(3) . . ?
C00H C00G C00C 120.4(3) . . ?
C00G C00H C00I 119.6(3) . . ?
C00F C00I C00H 119.9(3) . . ?
C00N C00M C00P 121.7(4) . . ?
C00M C00N P004 118.1(3) . . ?
C00R C00N P004 123.7(4) . . ?
C00R C00N C00M 118.3(4) . . ?
C00Q C00P C00M 119.5(6) . . ?
C00P C00Q C00S 120.8(7) . . ?
C00N C00R C00S 119.4(6) . . ?
C00Q C00S C00R 120.1(6) . . ?

_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 1.275
_oxdiff_exptl_absorpt_empirical_full_min 0.804
####################################################################### 
# 
# 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-133
_database_code_depnum_ccdc_archive 'CCDC 2064330'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-12-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C42 H69 Co1 N4 O16 P3 Ti3)'
_chemical_formula_sum            'C42 H69 Co N4 O16 P3 Ti3'
_chemical_formula_weight         1181.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_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'
'-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                   15.3726(6)
_cell_length_b                   15.3726(6)
_cell_length_c                   31.2089(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6387.1(6)
_cell_formula_units_Z            3.99996
_cell_measurement_reflns_used    14956
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5165
_cell_measurement_theta_min      2.4848
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            38889
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.611
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3743
_reflns_number_total             3763
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0965
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1150P)²+30.2080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2695
_refine_ls_wR_factor_ref         0.2696
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1-H2C
 1.85 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C00G(H00G), C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00K(H00K,H00L)
3.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00H(H00H), C00I(H00I), C00M(H00P)
3.d Idealised Me refined as rotating group:
 C00J(H00D,H00F,H00J), C00L(H00M,H00N,H00O), C0AA(H0AA,H0AB,H0AC), C2(H2A,H2B,
 H2C)
;
_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
Co01 Co 0.3333 0.6667 0.48593(3) 0.0532(2) Uani 1 3 d S T P . .
Ti02 Ti 0.33240(5) 0.54905(5) 0.36742(2) 0.05631(19) Uani 1 1 d . . . . .
P03 P 0.15889(7) 0.49481(7) 0.43447(3) 0.0556(3) Uani 1 1 d . . . . .
O004 O 0.3333 0.6667 0.39460(12) 0.0507(10) Uani 1 3 d S T P . .
O005 O 0.12931(18) 0.55985(18) 0.40728(8) 0.0608(7) Uani 1 1 d . . . . .
O006 O 0.22414(18) 0.46516(17) 0.40800(8) 0.0577(7) Uani 1 1 d . . . . .
O007 O 0.22795(19) 0.56227(19) 0.33228(8) 0.0636(8) Uani 1 1 d . . . . .
O008 O 0.20696(18) 0.54505(18) 0.47675(8) 0.0598(8) Uani 1 1 d . . . . .
O009 O 0.3332(2) 0.4494(2) 0.34121(9) 0.0780(9) Uani 1 1 d . . . . .
N00A N 0.3333 0.6667 0.55374(17) 0.0696(17) Uani 1 3 d S T P . .
C00B C 0.0468(3) 0.3785(3) 0.44848(13) 0.0629(12) Uani 1 1 d . . . . .
C00C C -0.0059(3) 0.3737(3) 0.48523(16) 0.0812(15) Uani 1 1 d . . . . .
H00C H 0.0152 0.4306 0.5021 0.097 Uiso 1 1 calc R . . . .
C00D C 0.3490(5) 0.7620(4) 0.57054(15) 0.107(2) Uani 1 1 d . . . . .
H00A H 0.2944 0.7720 0.5612 0.128 Uiso 1 1 calc R . . . .
H00B H 0.4111 0.8164 0.5590 0.128 Uiso 1 1 calc R . . . .
C00E C -0.0889(3) 0.2853(4) 0.49666(19) 0.0926(17) Uani 1 1 d . . . . .
H00E H -0.1252 0.2832 0.5209 0.111 Uiso 1 1 calc R . . . .
N00F N 0.3539(5) 0.7652(4) 0.61789(13) 0.141(2) Uani 1 1 d . . . . .
C00G C 0.1604(4) 0.4998(4) 0.29856(15) 0.0922(17) Uani 1 1 d . . . . .
H00G H 0.1292 0.5378 0.2880 0.111 Uiso 1 1 calc R . . . .
C00H C 0.0188(4) 0.2934(4) 0.42522(18) 0.109(2) Uani 1 1 d . . . . .
H00H H 0.0540 0.2964 0.4005 0.130 Uiso 1 1 calc R . . . .
C00I C -0.1188(4) 0.2017(5) 0.4735(2) 0.117(3) Uani 1 1 d . . . . .
H00I H -0.1774 0.1432 0.4809 0.141 Uiso 1 1 calc R . . . .
C00J C 0.2170(5) 0.4941(5) 0.26130(16) 0.120(3) Uani 1 1 d . . . . .
H00D H 0.2622 0.5606 0.2510 0.180 Uiso 1 1 calc GR . . . .
H00F H 0.1709 0.4554 0.2389 0.180 Uiso 1 1 calc GR . . . .
H00J H 0.2546 0.4624 0.2698 0.180 Uiso 1 1 calc GR . . . .
C00K C 0.4303(5) 0.7420(6) 0.63244(16) 0.145(4) Uani 1 1 d . . . . .
H00K H 0.4955 0.7933 0.6220 0.174 Uiso 1 1 calc R . . . .
H00L H 0.4324 0.7434 0.6635 0.174 Uiso 1 1 calc R . . . .
C00L C 0.0777(6) 0.4083(6) 0.3158(2) 0.171(4) Uani 1 1 d . . . . .
H00M H 0.1008 0.3628 0.3233 0.257 Uiso 1 1 calc GR . . . .
H00N H 0.0257 0.3776 0.2946 0.257 Uiso 1 1 calc GR . . . .
H00O H 0.0517 0.4238 0.3408 0.257 Uiso 1 1 calc GR . . . .
C00M C -0.0630(6) 0.2014(5) 0.4384(3) 0.151(4) Uani 1 1 d . . . . .
H00P H -0.0794 0.1420 0.4241 0.181 Uiso 1 1 calc R . . . .
C1 C 0.3470(8) 0.3632(6) 0.3422(3) 0.195(4) Uiso 1 1 d . . . . .
H1 H 0.2855 0.3246 0.3254 0.234 Uiso 1 1 calc DR . . . .
C0AA C 0.4029(7) 0.3600(7) 0.3088(3) 0.190(4) Uiso 1 1 d . . . . .
H0AA H 0.3632 0.3408 0.2831 0.284 Uiso 1 1 calc GR . . . .
H0AB H 0.4236 0.3119 0.3149 0.284 Uiso 1 1 calc GR . . . .
H0AC H 0.4611 0.4251 0.3049 0.284 Uiso 1 1 calc GR . . . .
C2 C 0.3048(9) 0.2995(7) 0.3754(3) 0.254(6) Uiso 1 1 d . . . . .
H2A H 0.2559 0.3118 0.3889 0.382 Uiso 1 1 calc GR . . . .
H2B H 0.3559 0.3099 0.3958 0.382 Uiso 1 1 calc GR . . . .
H2C H 0.2728 0.2315 0.3652 0.382 Uiso 1 1 calc DGR . . . .


_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
Co01 O008 1.929(2) 3_565 ?
Co01 O008 1.929(2) 2_665 ?
Co01 O008 1.929(2) . ?
Co01 N00A 2.116(5) . ?
Ti02 Ti02 3.1195(13) 3_565 ?
Ti02 Ti02 3.1194(13) 2_665 ?
Ti02 O004 1.9908(18) . ?
Ti02 O005 1.967(2) 2_665 ?
Ti02 O006 1.973(2) . ?
Ti02 O007 2.034(3) 2_665 ?
Ti02 O007 2.037(3) . ?
Ti02 O009 1.743(3) . ?
P03 O005 1.543(3) . ?
P03 O006 1.534(3) . ?
P03 O008 1.521(3) . ?
P03 C00B 1.811(3) . ?
O004 Ti02 1.9908(18) 3_565 ?
O004 Ti02 1.9908(18) 2_665 ?
O005 Ti02 1.967(2) 3_565 ?
O007 Ti02 2.034(3) 3_565 ?
O007 C00G 1.453(5) . ?
O009 C1 1.443(11) . ?
N00A C00D 1.459(6) 2_665 ?
N00A C00D 1.459(6) . ?
N00A C00D 1.459(6) 3_565 ?
C00B C00C 1.384(6) . ?
C00B C00H 1.363(7) . ?
C00C C00E 1.367(6) . ?
C00D N00F 1.479(6) . ?
C00E C00I 1.340(9) . ?
N00F C00K 1.427(10) 2_665 ?
N00F C00K 1.458(11) . ?
C00G C00J 1.481(8) . ?
C00G C00L 1.447(8) . ?
C00H C00M 1.405(8) . ?
C00I C00M 1.393(10) . ?
C00K N00F 1.427(10) 3_565 ?
C1 C0AA 1.366(14) . ?
C1 C2 1.350(12) . ?

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
O008 Co01 O008 117.83(4) 3_565 . ?
O008 Co01 O008 117.83(4) 3_565 2_665 ?
O008 Co01 O008 117.83(4) . 2_665 ?
O008 Co01 N00A 98.54(8) 3_565 . ?
O008 Co01 N00A 98.54(8) 2_665 . ?
O008 Co01 N00A 98.54(8) . . ?
Ti02 Ti02 Ti02 60.0 2_665 3_565 ?
O004 Ti02 Ti02 38.42(6) . 3_565 ?
O004 Ti02 Ti02 38.42(6) . 2_665 ?
O004 Ti02 O007 77.76(11) . 2_665 ?
O004 Ti02 O007 77.69(11) . . ?
O005 Ti02 Ti02 81.75(10) 2_665 2_665 ?
O005 Ti02 Ti02 125.98(8) 2_665 3_565 ?
O005 Ti02 O004 87.85(11) 2_665 . ?
O005 Ti02 O006 93.80(11) 2_665 . ?
O005 Ti02 O007 87.97(11) 2_665 2_665 ?
O005 Ti02 O007 165.34(12) 2_665 . ?
O006 Ti02 Ti02 80.83(9) . 3_565 ?
O006 Ti02 Ti02 124.73(8) . 2_665 ?
O006 Ti02 O004 86.60(11) . . ?
O006 Ti02 O007 87.79(11) . . ?
O006 Ti02 O007 164.20(12) . 2_665 ?
O007 Ti02 Ti02 85.42(7) 2_665 3_565 ?
O007 Ti02 Ti02 85.37(7) . 2_665 ?
O007 Ti02 Ti02 40.01(8) 2_665 2_665 ?
O007 Ti02 Ti02 39.93(8) . 3_565 ?
O007 Ti02 O007 86.65(13) 2_665 . ?
O009 Ti02 Ti02 139.32(9) . 2_665 ?
O009 Ti02 Ti02 140.42(11) . 3_565 ?
O009 Ti02 O004 177.13(14) . . ?
O009 Ti02 O005 93.53(14) . 2_665 ?
O009 Ti02 O006 95.81(12) . . ?
O009 Ti02 O007 99.75(12) . 2_665 ?
O009 Ti02 O007 100.82(14) . . ?
O005 P03 C00B 109.23(18) . . ?
O006 P03 O005 110.16(15) . . ?
O006 P03 C00B 106.11(18) . . ?
O008 P03 O005 111.95(16) . . ?
O008 P03 O006 113.22(16) . . ?
O008 P03 C00B 105.85(16) . . ?
Ti02 O004 Ti02 103.16(12) 3_565 2_665 ?
Ti02 O004 Ti02 103.16(12) 2_665 . ?
Ti02 O004 Ti02 103.16(12) 3_565 . ?
P03 O005 Ti02 126.53(17) . 3_565 ?
P03 O006 Ti02 127.94(16) . . ?
Ti02 O007 Ti02 100.05(11) 3_565 . ?
C00G O007 Ti02 131.5(3) . . ?
C00G O007 Ti02 126.9(3) . 3_565 ?
P03 O008 Co01 128.27(15) . . ?
C1 O009 Ti02 150.1(4) . . ?
C00D N00A Co01 111.1(3) . . ?
C00D N00A Co01 111.1(3) 2_665 . ?
C00D N00A Co01 111.1(3) 3_565 . ?
C00D N00A C00D 107.8(3) . 2_665 ?
C00D N00A C00D 107.8(3) . 3_565 ?
C00D N00A C00D 107.8(3) 2_665 3_565 ?
C00C C00B P03 119.7(3) . . ?
C00H C00B P03 120.5(4) . . ?
C00H C00B C00C 119.6(4) . . ?
C00E C00C C00B 120.0(5) . . ?
N00A C00D N00F 111.9(5) . . ?
C00I C00E C00C 121.0(5) . . ?
C00K N00F C00D 109.7(5) . . ?
C00K N00F C00D 106.0(4) 2_665 . ?
C00K N00F C00K 108.8(6) 2_665 . ?
O007 C00G C00J 111.2(4) . . ?
C00L C00G O007 111.3(4) . . ?
C00L C00G C00J 119.4(6) . . ?
C00B C00H C00M 120.3(6) . . ?
C00E C00I C00M 120.8(5) . . ?
N00F C00K N00F 112.3(6) 3_565 . ?
C00I C00M C00H 117.9(7) . . ?
C0AA C1 O009 113.6(8) . . ?
C2 C1 O009 116.4(10) . . ?
C2 C1 C0AA 130.0(11) . . ?

_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 -0.272 1465.5 120.9 ?

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

data_ptc-135
_database_code_depnum_ccdc_archive 'CCDC 2064332'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-12-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C54 H72 Co1 O17 P4 Ti3)'
_chemical_formula_sum            'C54.01 H72.01 Co O17 P4 Ti3'
_chemical_formula_weight         1319.75
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'
P P 0.2955 0.4335 '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      trigonal
_space_group_IT_number           165
_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'
'-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                   13.4886(6)
_cell_length_b                   13.4886(6)
_cell_length_c                   42.690(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6726.5(7)
_cell_formula_units_Z            3.9996
_cell_measurement_reflns_used    2754
_cell_measurement_temperature    294.85(10)
_cell_measurement_theta_max      56.1610
_cell_measurement_theta_min      7.3650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.225
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2032
_diffrn_reflns_av_unetI/netI     0.1316
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            8244
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        56.268
_diffrn_reflns_theta_max         56.268
_diffrn_reflns_theta_min         3.784
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.85(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00 147.00   1.00    7.50    --   72.01  38.00 -30.00   97
  2  ω     94.00 120.00   1.00    7.50    --   72.01 125.00 -90.00   26
  3  ω     83.00 146.00   1.00    7.50    --   72.01  38.00  90.00   63
  4  ω    102.00 142.00   1.00    7.50    --   72.01 125.00 120.00   40
  5  ω    -63.00 -37.00   1.00    1.88    --    0.00-178.00-120.00   26
  6  ω    -77.00 -38.00   1.00    1.88    --    0.00 178.00   0.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0325560000
_diffrn_orient_matrix_UB_12      0.0524271000
_diffrn_orient_matrix_UB_13      0.0330594000
_diffrn_orient_matrix_UB_21      -0.1277995000
_diffrn_orient_matrix_UB_22      -0.0567515000
_diffrn_orient_matrix_UB_23      0.0086321000
_diffrn_orient_matrix_UB_31      0.0024722000
_diffrn_orient_matrix_UB_32      -0.1068617000
_diffrn_orient_matrix_UB_33      0.0115899000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1778
_reflns_number_total             2913
_reflns_odcompleteness_completeness 72.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1865
_refine_ls_R_factor_gt           0.1428
_refine_ls_restrained_S_all      1.287
_refine_ls_shift/su_max          0.190
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3672
_refine_ls_wR_factor_ref         0.3994
_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. Restrained distances
 H00D-H00S
 1.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C00M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C00N(H00N), C00S(H00S)
4.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00R(H00R)
4.c Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00D), C00Q(H00F,H00O,H00P), C5(H5A,H5B,H5C), C17(H17A,H17B,
 H17C)
;
_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
Co01 Co 0.3333 0.6667 0.57015(3) 0.0551(4) Uani 1 3 d S T P . .
Ti02 Ti 0.18630(7) 0.63248(8) 0.65819(2) 0.0660(3) Uani 1 1 d . . . . .
P003 P 0.16722(9) 0.44939(10) 0.60904(3) 0.0576(4) Uani 1 1 d . . . . .
P004 P 0.3333 0.6667 0.49030(6) 0.0670(7) Uani 1 3 d S T P . .
O005 O 0.2134(2) 0.5086(2) 0.57879(7) 0.0605(10) Uani 1 1 d . . . . .
O006 O 0.1111(2) 0.5048(2) 0.62858(8) 0.0630(11) Uani 1 1 d . . . . .
O007 O 0.2556(2) 0.4393(2) 0.62894(8) 0.0653(11) Uani 1 1 d . . . . .
O008 O 0.3333 0.6667 0.63876(12) 0.0548(16) Uani 1 3 d S T P . .
O009 O 0.0580(3) 0.6038(3) 0.67744(9) 0.0856(14) Uani 1 1 d . . . . .
O00A O 0.3333 0.6667 0.52433(15) 0.077(2) Uani 1 3 d S T P . .
O00B O 0.3035(3) 0.7697(3) 0.68337(7) 0.0820(14) Uani 1 1 d . . . . .
C00C C 0.1286(4) 0.4654(4) 0.49511(13) 0.0742(19) Uani 1 1 d . . . . .
H00C H 0.1567 0.4607 0.5146 0.089 Uiso 1 1 calc R . . . .
C00D C 0.1953(4) 0.5566(4) 0.47567(10) 0.0664(19) Uani 1 1 d . . . . .
C00E C 0.0223(5) 0.3822(5) 0.48616(14) 0.095(3) Uani 1 1 d . . . . .
H00E H -0.0240 0.3239 0.5000 0.114 Uiso 1 1 calc R . . . .
C00F C 0.0549(4) 0.3114(4) 0.60092(13) 0.0723(18) Uani 1 1 d . . . . .
C00G C -0.0144(5) 0.3850(5) 0.45759(16) 0.105(3) Uani 1 1 d . . . . .
H00G H -0.0845 0.3242 0.4512 0.127 Uiso 1 1 calc R . . . .
C00H C 0.1533(5) 0.5605(5) 0.44767(13) 0.093(2) Uani 1 1 d . . . . .
H00H H 0.1958 0.6228 0.4346 0.112 Uiso 1 1 calc R . . . .
C00I C 0.0440(6) 0.4706(6) 0.43742(17) 0.115(3) Uani 1 1 d . . . . .
H00I H 0.0151 0.4716 0.4177 0.138 Uiso 1 1 calc R . . . .
C00J C -0.1297(6) 0.0927(5) 0.5899(2) 0.146(4) Uani 1 1 d . . . . .
H00J H -0.1923 0.0205 0.5861 0.175 Uiso 1 1 calc R . . . .
C00K C 0.0262(7) 0.2212(5) 0.62195(19) 0.121(3) Uani 1 1 d . . . . .
H00K H 0.0696 0.2342 0.6400 0.146 Uiso 1 1 calc R . . . .
C00L C -0.0031(8) 0.2824(7) 0.57468(19) 0.172(4) Uani 1 1 d . . . . .
H00L H 0.0195 0.3334 0.5580 0.207 Uiso 1 1 calc R . . . .
C00M C -0.0655(8) 0.1137(7) 0.61627(18) 0.143(3) Uani 1 1 d . U . . .
H00M H -0.0836 0.0550 0.6306 0.172 Uiso 1 1 calc R . . . .
C00N C 0.2801(7) 0.8338(6) 0.70691(11) 0.139(3) Uani 1 1 d . . . . .
H00N H 0.1967 0.7840 0.7071 0.166 Uiso 1 1 calc R . . . .
C00P C -0.1311(9) 0.4920(8) 0.6638(2) 0.367(7) Uani 1 1 d . . . . .
H00A H -0.1380 0.5102 0.6424 0.550 Uiso 1 1 calc GR . . . .
H00B H -0.2021 0.4676 0.6745 0.550 Uiso 1 1 calc GR . . . .
H00D H -0.1130 0.4316 0.6642 0.550 Uiso 1 1 calc DGR . . . .
C00Q C 0.2806(8) 0.9279(6) 0.6982(2) 0.207(4) Uani 1 1 d . . . . .
H00F H 0.3526 0.9794 0.6886 0.311 Uiso 1 1 calc GR . . . .
H00O H 0.2697 0.9640 0.7163 0.311 Uiso 1 1 calc GR . . . .
H00P H 0.2197 0.9088 0.6835 0.311 Uiso 1 1 calc GR . . . .
C00R C -0.1037(8) 0.1689(8) 0.5721(3) 0.220(5) Uani 1 1 d . . . . .
H00R H -0.1515 0.1552 0.5549 0.264 Uiso 1 1 calc R . . . .
C00S C -0.0523(7) 0.5795(7) 0.6771(2) 0.207(5) Uani 1 1 d . . . . .
H00S H -0.0669 0.5365 0.6967 0.249 Uiso 1 1 calc DR . . . .
C5 C -0.0726(9) 0.6568(10) 0.6916(4) 0.262(8) Uani 1 1 d . . . . .
H5A H -0.0481 0.6650 0.7130 0.394 Uiso 1 1 calc GR . . . .
H5B H -0.1531 0.6309 0.6909 0.394 Uiso 1 1 calc GR . . . .
H5C H -0.0311 0.7294 0.6812 0.394 Uiso 1 1 calc GR . . . .
C17 C 0.2979(15) 0.8087(11) 0.73445(18) 0.443(9) Uani 1 1 d . . . . .
H17A H 0.2428 0.8089 0.7487 0.664 Uiso 1 1 calc GR . . . .
H17B H 0.3736 0.8644 0.7411 0.664 Uiso 1 1 calc GR . . . .
H17C H 0.2905 0.7342 0.7342 0.664 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O005 1.962(3) 3_565 ?
Co01 O005 1.962(3) . ?
Co01 O005 1.962(3) 2_665 ?
Co01 O00A 1.956(7) . ?
Ti02 Ti02 3.1136(17) 2_665 ?
Ti02 Ti02 3.1135(17) 3_565 ?
Ti02 O006 1.961(3) . ?
Ti02 O007 1.973(3) 3_565 ?
Ti02 O008 1.980(2) . ?
Ti02 O009 1.776(4) . ?
Ti02 O00B 2.017(4) 2_665 ?
Ti02 O00B 2.038(3) . ?
P003 O005 1.482(3) . ?
P003 O006 1.548(4) . ?
P003 O007 1.524(4) . ?
P003 C00F 1.749(4) . ?
P004 O00A 1.453(7) . ?
P004 C00D 1.816(4) 3_565 ?
P004 C00D 1.816(4) 2_665 ?
P004 C00D 1.816(4) . ?
O007 Ti02 1.973(3) 2_665 ?
O008 Ti02 1.980(2) 3_565 ?
O008 Ti02 1.980(2) 2_665 ?
O009 C00S 1.353(10) . ?
O00B Ti02 2.017(4) 3_565 ?
O00B C00N 1.459(8) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.380(7) . ?
C00C C00E 1.361(7) . ?
C00D C00H 1.335(8) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.324(9) . ?
C00F C00K 1.402(9) . ?
C00F C00L 1.309(9) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.336(9) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.430(8) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00M 1.360(11) . ?
C00J C00R 1.184(12) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.378(9) . ?
C00L H00L 0.9300 . ?
C00L C00R 1.456(10) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9800 . ?
C00N C00Q 1.320(12) . ?
C00N C17 1.279(12) . ?
C00P H00A 0.9600 . ?
C00P H00B 0.9600 . ?
C00P H00D 0.9600 . ?
C00P C00S 1.262(10) . ?
C00Q H00F 0.9600 . ?
C00Q H00O 0.9600 . ?
C00Q H00P 0.9600 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9800 . ?
C00S C5 1.354(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 Co01 O005 116.55(6) 3_565 . ?
O005 Co01 O005 116.55(6) . 2_665 ?
O005 Co01 O005 116.55(6) 3_565 2_665 ?
O00A Co01 O005 100.83(10) . 2_665 ?
O00A Co01 O005 100.83(10) . 3_565 ?
O00A Co01 O005 100.84(10) . . ?
Ti02 Ti02 Ti02 60.0 3_565 2_665 ?
O006 Ti02 Ti02 125.07(10) . 3_565 ?
O006 Ti02 Ti02 81.41(12) . 2_665 ?
O006 Ti02 O007 93.70(14) . 3_565 ?
O006 Ti02 O008 87.29(14) . . ?
O006 Ti02 O00B 164.42(16) . . ?
O006 Ti02 O00B 87.60(16) . 2_665 ?
O007 Ti02 Ti02 80.96(12) 3_565 3_565 ?
O007 Ti02 Ti02 125.31(11) 3_565 2_665 ?
O007 Ti02 O008 87.44(14) 3_565 . ?
O007 Ti02 O00B 86.64(15) 3_565 . ?
O007 Ti02 O00B 164.96(15) 3_565 2_665 ?
O008 Ti02 Ti02 38.15(8) . 2_665 ?
O008 Ti02 Ti02 38.15(8) . 3_565 ?
O008 Ti02 O00B 77.15(15) . . ?
O008 Ti02 O00B 77.65(14) . 2_665 ?
O009 Ti02 Ti02 139.76(12) . 3_565 ?
O009 Ti02 Ti02 140.53(14) . 2_665 ?
O009 Ti02 O006 94.99(15) . . ?
O009 Ti02 O007 94.08(18) . 3_565 ?
O009 Ti02 O008 177.16(19) . . ?
O009 Ti02 O00B 100.73(17) . 2_665 ?
O009 Ti02 O00B 100.52(16) . . ?
O00B Ti02 Ti02 86.03(12) 2_665 3_565 ?
O00B Ti02 Ti02 39.61(10) . 3_565 ?
O00B Ti02 Ti02 40.10(10) 2_665 2_665 ?
O00B Ti02 Ti02 85.69(13) . 2_665 ?
O00B Ti02 O00B 88.1(2) 2_665 . ?
O005 P003 O006 112.6(2) . . ?
O005 P003 O007 113.41(18) . . ?
O005 P003 C00F 107.9(2) . . ?
O006 P003 C00F 104.4(2) . . ?
O007 P003 O006 109.6(2) . . ?
O007 P003 C00F 108.4(2) . . ?
O00A P004 C00D 110.12(15) . 2_665 ?
O00A P004 C00D 110.12(16) . . ?
O00A P004 C00D 110.12(15) . 3_565 ?
C00D P004 C00D 108.81(16) 3_565 2_665 ?
C00D P004 C00D 108.81(16) 3_565 . ?
C00D P004 C00D 108.81(16) . 2_665 ?
P003 O005 Co01 130.20(19) . . ?
P003 O006 Ti02 127.46(18) . . ?
P003 O007 Ti02 127.6(2) . 2_665 ?
Ti02 O008 Ti02 103.69(16) 3_565 . ?
Ti02 O008 Ti02 103.69(16) 3_565 2_665 ?
Ti02 O008 Ti02 103.69(16) . 2_665 ?
C00S O009 Ti02 151.8(5) . . ?
P004 O00A Co01 180.0 . . ?
Ti02 O00B Ti02 100.30(16) 3_565 . ?
C00N O00B Ti02 127.0(4) . . ?
C00N O00B Ti02 130.5(3) . 3_565 ?
C00D C00C H00C 119.5 . . ?
C00E C00C H00C 119.5 . . ?
C00E C00C C00D 121.0(5) . . ?
C00C C00D P004 117.9(4) . . ?
C00H C00D P004 123.9(4) . . ?
C00H C00D C00C 118.2(4) . . ?
C00C C00E H00E 120.3 . . ?
C00G C00E C00C 119.3(5) . . ?
C00G C00E H00E 120.3 . . ?
C00K C00F P003 120.8(5) . . ?
C00L C00F P003 123.9(5) . . ?
C00L C00F C00K 115.1(5) . . ?
C00E C00G H00G 118.3 . . ?
C00E C00G C00I 123.4(6) . . ?
C00I C00G H00G 118.3 . . ?
C00D C00H H00H 119.4 . . ?
C00D C00H C00I 121.2(5) . . ?
C00I C00H H00H 119.4 . . ?
C00G C00I C00H 116.6(6) . . ?
C00G C00I H00I 121.7 . . ?
C00H C00I H00I 121.7 . . ?
C00M C00J H00J 121.0 . . ?
C00R C00J H00J 121.0 . . ?
C00R C00J C00M 118.1(7) . . ?
C00F C00K H00K 119.5 . . ?
C00M C00K C00F 120.9(7) . . ?
C00M C00K H00K 119.5 . . ?
C00F C00L H00L 120.5 . . ?
C00F C00L C00R 118.9(7) . . ?
C00R C00L H00L 120.5 . . ?
C00J C00M C00K 120.5(8) . . ?
C00J C00M H00M 119.7 . . ?
C00K C00M H00M 119.7 . . ?
O00B C00N H00N 96.5 . . ?
C00Q C00N O00B 118.6(6) . . ?
C00Q C00N H00N 96.5 . . ?
C17 C00N O00B 110.6(10) . . ?
C17 C00N H00N 96.5 . . ?
C17 C00N C00Q 126.9(9) . . ?
H00A C00P H00B 109.5 . . ?
H00A C00P H00D 109.5 . . ?
H00B C00P H00D 109.5 . . ?
C00S C00P H00A 109.4 . . ?
C00S C00P H00B 109.4 . . ?
C00S C00P H00D 109.6 . . ?
C00N C00Q H00F 109.5 . . ?
C00N C00Q H00O 109.5 . . ?
C00N C00Q H00P 109.5 . . ?
H00F C00Q H00O 109.5 . . ?
H00F C00Q H00P 109.5 . . ?
H00O C00Q H00P 109.5 . . ?
C00J C00R C00L 125.4(9) . . ?
C00J C00R H00R 117.3 . . ?
C00L C00R H00R 117.3 . . ?
O009 C00S H00S 90.4 . . ?
O009 C00S C5 115.4(7) . . ?
C00P C00S O009 122.7(10) . . ?
C00P C00S H00S 90.3 . . ?
C00P C00S C5 121.8(10) . . ?
C5 C00S H00S 90.4 . . ?
C00S C5 H5A 109.5 . . ?
C00S C5 H5B 109.5 . . ?
C00S C5 H5C 109.4 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C00N C17 H17A 109.5 . . ?
C00N C17 H17B 109.5 . . ?
C00N C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.979
_oxdiff_exptl_absorpt_empirical_full_min 0.279
####################################################################### 
# 
# 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-138
_database_code_depnum_ccdc_archive 'CCDC 2064335'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-12-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H121 Co2 N6 O32 P6 Ti6, C3 H8 O'
_chemical_formula_sum            'C78 H129 Co2 N6 O33 P6 Ti6'
_chemical_formula_weight         2269.94
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.2586(6)
_cell_length_b                   21.6811(4)
_cell_length_c                   19.7154(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.915(3)
_cell_angle_gamma                90
_cell_volume                     10329.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12550
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      62.4560
_cell_measurement_theta_min      4.4880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4716
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36189
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        62.549
_diffrn_reflns_theta_max         62.549
_diffrn_reflns_theta_min         3.658
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  62.00   1.00    7.50    --   -1.56  38.00-150.00   85
  2  ω    -87.00 -55.00   1.00    7.50    --    1.56 178.00 -60.00   32
  3  ω    -71.00 -34.00   1.00    7.50    --    1.56 178.00-120.00   37
  4  ω    -65.00 -34.00   1.00    7.50    --    1.56 178.00 150.00   31
  5  ω     10.00  94.00   1.00   30.00    --   84.49 -45.00  60.00   84
  6  ω     24.00 114.00   1.00   30.00    --   84.49 -30.00 120.00   90
  7  ω     94.00 122.00   1.00   30.00    --   84.49 125.00-180.00   28
  8  ω    101.00 151.00   1.00   30.00    --   84.49 125.00  30.00   50
  9  ω     59.00 141.00   1.00   30.00    --   84.49  45.00 -30.00   82
 10  ω    125.00 150.00   1.00   30.00    --   84.49 125.00   0.00   25
 11  ω     24.00 122.00   1.00   30.00    --   84.49-125.00  60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0061934000
_diffrn_orient_matrix_UB_12      -0.0072093000
_diffrn_orient_matrix_UB_13      -0.0750670000
_diffrn_orient_matrix_UB_21      0.0402399000
_diffrn_orient_matrix_UB_22      -0.0542401000
_diffrn_orient_matrix_UB_23      0.0259428000
_diffrn_orient_matrix_UB_31      -0.0490304000
_diffrn_orient_matrix_UB_32      -0.0453504000
_diffrn_orient_matrix_UB_33      -0.0191529000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12956
_reflns_number_total             16197
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         16197
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+20.4810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O00K-H00K
 0.85 with sigma of 0.01
 O03G-C03F = O03G-H2BA
 1 with sigma of 0.02
 H024-H1BA
 2.52 with sigma of 0.02
 C03F-O03G
 1.3 with sigma of 0.02
 P00B-H00K
 1.980047 with sigma of 0.02
 Ti06-H00K
 2.55072 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03K) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Rotating group:
 N01G(H01E,H01F)
4.b Ternary CH refined with riding coordinates:
 C01V(H01V), C01W(H01W), C020(H020), C021(H021), C029(H029), C02F(H02M),
 C02K(H02X), C02R(H3AA), C02U(H6AA), C031(H031), C03C(H03T), C03E(H03X),
 C03F(H03)
4.c Aromatic/amide H refined with riding coordinates:
 C01L(H01L), C01M(H01M), C01P(H01P), C01Q(H01Q), C01S(H01S), C01T(H01T),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C022(H022), C024(H024), C026(H026),
 C027(H027), C028(H028), C02B(H02G), C02C(H02H), C02E(H02L), C02H(H02Q),
 C02M(H02Z), C02O(H0AA), C02Q(H2AA), C02T(H5AA), C02V(H7AA), C02Y(H9AA),
 C02Z(H0BA), C030(H030), C032(H032), C034(H034), C035(H035), C03B(H03S)
4.d X=CH2 refined with riding coordinates:
 N01A(H01A,H01B), N01F(H01C,H01D)
4.e Idealised Me refined as rotating group:
 C025(H02A,H02B,H02C), C02A(H02D,H02E,H02F), C02D(H02I,H02J,H02K), C02G(H02N,
 H02O,H02P), C02I(H02R,H02S,H02T), C02J(H02U,H02V,H02W), C02L(H02Y,H,HA),
 C02N(H02,HB,HC), C02P(H1AA,HD,HE), C02S(H4AA,HF,HG), C02W(H1BA,HH,HI),
 C02X(H8AA,HJ,HK), C033(H03A,H03B,H03C), C036(H03D,H03E,H03F), C037(H03G,H03H,
 H03I), C038(H03J,H03K,H03L), C039(H03M,H03N,H03O), C03A(H03P,H03Q,H03R),
 C03D(H03U,H03V,H03W), C03H(H03Y,HL,HM), C03I(H3BA,HN,HO), C03K(H03Z,HP,HQ),
 C15(H15A,H15B,H15C), C5(H5A,H5B,H5C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
4.f Idealised tetrahedral OH refined as rotating group:
 O03G(H2BA)
;
_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
Co01 Co 0.75271(2) 0.52607(2) 0.62249(2) 0.02296(12) Uani 1 1 d . . . . .
Co02 Co 0.61018(2) 0.38345(2) 0.37104(2) 0.02512(12) Uani 1 1 d . . . . .
Ti03 Ti 0.85482(2) 0.65477(3) 0.76249(3) 0.02723(14) Uani 1 1 d . . . . .
Ti04 Ti 0.90195(2) 0.52152(3) 0.78556(3) 0.02828(14) Uani 1 1 d . . . . .
Ti05 Ti 0.91178(2) 0.59776(3) 0.65664(3) 0.03153(15) Uani 1 1 d . . . . .
Ti06 Ti 0.58527(2) 0.21724(3) 0.25598(3) 0.02944(14) Uani 1 1 d D . . . .
Ti07 Ti 0.54895(2) 0.33207(3) 0.15808(3) 0.03309(15) Uani 1 1 d . . . . .
Ti08 Ti 0.67312(2) 0.30251(3) 0.22140(3) 0.03565(14) Uani 1 1 d . . . . .
P009 P 0.77959(3) 0.54750(4) 0.78825(4) 0.02558(18) Uani 1 1 d . . . . .
P00A P 0.79415(3) 0.65835(4) 0.59800(4) 0.02766(19) Uani 1 1 d . . . . .
P00B P 0.50155(3) 0.31312(4) 0.28750(4) 0.02557(18) Uani 1 1 d D . . . .
P00C P 0.86606(3) 0.46115(4) 0.63393(4) 0.0303(2) Uani 1 1 d . . . . .
P00D P 0.68570(3) 0.26675(4) 0.38011(4) 0.02922(19) Uani 1 1 d . . . . .
P00E P 0.62985(3) 0.43776(4) 0.23429(4) 0.0333(2) Uani 1 1 d . . . . .
O00F O 0.53389(7) 0.35612(9) 0.34600(10) 0.0259(5) Uani 1 1 d . . . . .
O00G O 0.74148(8) 0.53106(9) 0.71577(10) 0.0250(5) Uani 1 1 d . . . . .
O00H O 0.75270(8) 0.60633(10) 0.58111(11) 0.0283(5) Uani 1 1 d . . . . .
O00I O 0.66593(7) 0.32168(10) 0.41427(11) 0.0278(5) Uani 1 1 d . . . . .
O00J O 0.80334(8) 0.46336(10) 0.60678(11) 0.0302(6) Uani 1 1 d . . . . .
O00K O 0.52645(8) 0.24837(9) 0.29468(10) 0.0279(5) Uani 1 1 d D . . . .
H00K H 0.5087(3) 0.2254(4) 0.3152(4) 0.042 Uiso 1 1 d DR . . . .
O00L O 0.83214(8) 0.50741(10) 0.81088(11) 0.0289(5) Uani 1 1 d . . . . .
O00M O 0.85841(7) 0.57682(9) 0.71062(10) 0.0258(5) Uani 1 1 d . . . . .
O00N O 0.79490(7) 0.61643(9) 0.79345(10) 0.0262(5) Uani 1 1 d . . . . .
O00O O 0.85089(8) 0.63992(10) 0.58785(11) 0.0312(5) Uani 1 1 d . . . . .
O00P O 0.49380(8) 0.33941(10) 0.21242(10) 0.0300(5) Uani 1 1 d . . . . .
O00Q O 0.89310(8) 0.51721(10) 0.60987(11) 0.0316(6) Uani 1 1 d . . . . .
O00R O 0.80394(8) 0.68513(9) 0.67347(11) 0.0282(5) Uani 1 1 d . . . . .
O00S O 0.88681(8) 0.45349(10) 0.71487(11) 0.0317(6) Uani 1 1 d . . . . .
O00T O 0.57588(8) 0.41703(10) 0.17983(11) 0.0323(6) Uani 1 1 d . . . . .
O00U O 0.62348(8) 0.44570(10) 0.30771(11) 0.0327(6) Uani 1 1 d . . . . .
O00V O 0.56665(9) 0.13966(10) 0.26168(11) 0.0349(6) Uani 1 1 d . . . . .
O00W O 0.60281(8) 0.30637(10) 0.24767(10) 0.0309(5) Uani 1 1 d . . . . .
O00X O 0.64055(8) 0.21821(10) 0.35161(11) 0.0318(5) Uani 1 1 d . . . . .
O00Y O 0.65049(9) 0.21238(10) 0.21603(11) 0.0370(6) Uani 1 1 d . . . . .
O00Z O 0.95984(8) 0.55170(10) 0.74241(12) 0.0338(6) Uani 1 1 d . . . . .
O010 O 0.90827(8) 0.60286(10) 0.83709(11) 0.0303(6) Uani 1 1 d . . . . .
O011 O 0.94258(9) 0.47579(10) 0.85671(12) 0.0362(6) Uani 1 1 d . . . . .
O012 O 0.85828(8) 0.72581(10) 0.80785(12) 0.0363(6) Uani 1 1 d . . . . .
O013 O 0.53734(9) 0.23923(10) 0.15846(11) 0.0353(6) Uani 1 1 d . . . . .
O014 O 0.91837(8) 0.67101(10) 0.72092(12) 0.0327(6) Uani 1 1 d . . . . .
O015 O 0.71165(8) 0.28777(10) 0.32257(11) 0.0332(5) Uani 1 1 d . . . . .
O016 O 0.67777(9) 0.39390(10) 0.23414(11) 0.0365(6) Uani 1 1 d . . . . .
O017 O 0.50112(10) 0.34635(11) 0.07480(11) 0.0388(6) Uani 1 1 d . . . . .
O018 O 0.61773(9) 0.31510(11) 0.12742(11) 0.0413(6) Uani 1 1 d . . . . .
N019 N 0.61730(9) 0.43759(11) 0.46227(12) 0.0242(6) Uani 1 1 d . . . . .
N01A N 0.52299(9) 0.45423(12) 0.43215(13) 0.0292(7) Uani 1 1 d . . . . .
H01A H 0.4945 0.4717 0.4393 0.035 Uiso 1 1 calc R . . . .
H01B H 0.5189 0.4291 0.3973 0.035 Uiso 1 1 calc R . . . .
O01B O 0.96279(8) 0.61572(12) 0.61545(12) 0.0440(7) Uani 1 1 d . . . . .
N01C N 0.67555(9) 0.49290(11) 0.56263(12) 0.0247(6) Uani 1 1 d . . . . .
N01D N 0.57682(9) 0.50586(12) 0.52858(13) 0.0260(6) Uani 1 1 d . . . . .
O01E O 0.73640(9) 0.29916(12) 0.19975(13) 0.0530(7) Uani 1 1 d . . . . .
N01F N 0.71183(9) 0.42371(12) 0.49974(13) 0.0305(7) Uani 1 1 d . . . . .
H01C H 0.7084 0.3972 0.4663 0.037 Uiso 1 1 calc R . . . .
H01D H 0.7440 0.4320 0.5280 0.037 Uiso 1 1 calc R . . . .
N01G N 0.63257(11) 0.55687(14) 0.62439(15) 0.0421(8) Uani 1 1 d . . . . .
H01E H 0.6029 0.5564 0.6377 0.051 Uiso 1 1 d GR . . . .
H01F H 0.6599 0.5453 0.6596 0.051 Uiso 1 1 d GR . . . .
C01H C 0.57333(11) 0.46610(13) 0.47502(15) 0.0235(7) Uani 1 1 d . . . . .
C01I C 0.66734(11) 0.45188(13) 0.50787(15) 0.0231(7) Uani 1 1 d . . . . .
C01J C 0.62798(12) 0.51737(14) 0.57013(16) 0.0287(8) Uani 1 1 d . . . . .
C01K C 0.74029(13) 0.53298(14) 0.84983(16) 0.0310(8) Uani 1 1 d . . . . .
C01L C 0.38637(13) 0.31683(15) 0.24835(18) 0.0341(9) Uani 1 1 d . . . . .
H01L H 0.3880 0.3275 0.2033 0.041 Uiso 1 1 calc R . . . .
C01M C 0.68328(13) 0.54366(15) 0.82944(17) 0.0333(8) Uani 1 1 d . . . . .
H01M H 0.6655 0.5570 0.7836 0.040 Uiso 1 1 calc R . . . .
C01N C 0.43479(11) 0.30683(14) 0.30140(16) 0.0252(7) Uani 1 1 d . . . . .
C01O C 0.76536(12) 0.71940(15) 0.53707(17) 0.0312(8) Uani 1 1 d . . . . .
C01P C 0.33431(13) 0.31127(16) 0.26064(19) 0.0387(10) Uani 1 1 d . . . . .
H01P H 0.3019 0.3176 0.2241 0.046 Uiso 1 1 calc R . . . .
C01Q C 0.76549(14) 0.51126(17) 0.91831(17) 0.0392(9) Uani 1 1 d . . . . .
H01Q H 0.8033 0.5030 0.9327 0.047 Uiso 1 1 calc R . . . .
C01R C 0.74042(12) 0.23060(15) 0.44706(17) 0.0328(8) Uani 1 1 d . . . . .
C01S C 0.43173(12) 0.29139(16) 0.36859(17) 0.0342(9) Uani 1 1 d . . . . .
H01S H 0.4640 0.2848 0.4053 0.041 Uiso 1 1 calc R . . . .
C01T C 0.65299(13) 0.53449(16) 0.87709(17) 0.0385(9) Uani 1 1 d . . . . .
H01T H 0.6151 0.5421 0.8633 0.046 Uiso 1 1 calc R . . . .
C01U C 0.64841(13) 0.51176(16) 0.20728(17) 0.0368(9) Uani 1 1 d . . . . .
C01V C 0.95242(16) 0.42524(17) 0.90537(19) 0.0439(10) Uani 1 1 d . . . . .
H01V H 0.9924 0.4192 0.9249 0.053 Uiso 1 1 calc R . . . .
C01W C 0.49610(16) 0.20349(17) 0.10688(18) 0.0446(10) Uani 1 1 d . . . . .
H01W H 0.4825 0.2286 0.0640 0.053 Uiso 1 1 calc R . . . .
C01X C 0.33219(14) 0.29622(16) 0.32825(19) 0.0403(9) Uani 1 1 d . . . . .
H01X H 0.2982 0.2933 0.3375 0.048 Uiso 1 1 calc R . . . .
C01Y C 0.37990(12) 0.28566(16) 0.38124(18) 0.0385(9) Uani 1 1 d . . . . .
H01Y H 0.3781 0.2746 0.4261 0.046 Uiso 1 1 calc R . . . .
C01Z C 0.67864(14) 0.51427(16) 0.94418(18) 0.0415(9) Uani 1 1 d . . . . .
H01Z H 0.6582 0.5088 0.9761 0.050 Uiso 1 1 calc R . . . .
C020 C 0.93447(13) 0.61406(16) 0.91223(17) 0.0355(9) Uani 1 1 d . . . . .
H020 H 0.9577 0.5783 0.9317 0.043 Uiso 1 1 calc R . . . .
C021 C 0.45606(15) 0.36201(18) 0.01429(18) 0.0452(10) Uani 1 1 d . . . . .
H021 H 0.4607 0.3400 -0.0271 0.054 Uiso 1 1 calc R . . . .
C022 C 0.62896(14) 0.56593(17) 0.2284(2) 0.0422(10) Uani 1 1 d . . . . .
H022 H 0.6052 0.5641 0.2566 0.051 Uiso 1 1 calc R . . . .
C023 C 0.88736(14) 0.39523(17) 0.59332(19) 0.0422(9) Uani 1 1 d . . . . .
C024 C 0.86437(16) 0.38571(18) 0.52066(18) 0.0472(10) Uani 1 1 d . . . . .
H024 H 0.8365 0.4117 0.4947 0.057 Uiso 1 1 calc DR . . . .
C025 C 0.89053(14) 0.6202(2) 0.95116(18) 0.0468(11) Uani 1 1 d . . . . .
H02A H 0.8651 0.6524 0.9297 0.070 Uiso 1 1 calc GR . . . .
H02B H 0.9081 0.6300 1.0000 0.070 Uiso 1 1 calc GR . . . .
H02C H 0.8708 0.5819 0.9482 0.070 Uiso 1 1 calc GR . . . .
C026 C 0.67916(15) 0.62636(18) 0.1661(2) 0.0471(11) Uani 1 1 d . . . . .
H026 H 0.6891 0.6646 0.1522 0.056 Uiso 1 1 calc R . . . .
C027 C 0.78209(17) 0.77981(17) 0.5518(2) 0.0491(11) Uani 1 1 d . . . . .
H027 H 0.8075 0.7897 0.5950 0.059 Uiso 1 1 calc R . . . .
C028 C 0.68457(15) 0.51618(18) 0.16456(19) 0.0475(10) Uani 1 1 d . . . . .
H028 H 0.6984 0.4805 0.1497 0.057 Uiso 1 1 calc R . . . .
C029 C 0.55569(18) 0.08572(18) 0.2972(2) 0.0515(11) Uani 1 1 d . . . . .
H029 H 0.5911 0.0706 0.3279 0.062 Uiso 1 1 calc R . . . .
C02A C 0.44802(16) 0.19097(18) 0.1357(2) 0.0496(11) Uani 1 1 d . . . . .
H02D H 0.4602 0.1659 0.1775 0.074 Uiso 1 1 calc GR . . . .
H02E H 0.4195 0.1697 0.1006 0.074 Uiso 1 1 calc GR . . . .
H02F H 0.4338 0.2293 0.1473 0.074 Uiso 1 1 calc GR . . . .
C02B C 0.69933(15) 0.57303(18) 0.1449(2) 0.0502(10) Uani 1 1 d . . . . .
H02G H 0.7232 0.5755 0.1169 0.060 Uiso 1 1 calc R . . . .
C02C C 0.64427(15) 0.62293(17) 0.2080(2) 0.0484(10) Uani 1 1 d . . . . .
H02H H 0.6309 0.6589 0.2228 0.058 Uiso 1 1 calc R . . . .
C02D C 0.53106(18) 0.03529(16) 0.2446(2) 0.0543(12) Uani 1 1 d . . . . .
H02I H 0.4975 0.0499 0.2115 0.081 Uiso 1 1 calc GR . . . .
H02J H 0.5231 0.0000 0.2693 0.081 Uiso 1 1 calc GR . . . .
H02K H 0.5569 0.0239 0.2194 0.081 Uiso 1 1 calc GR . . . .
C02E C 0.73435(15) 0.50196(18) 0.96488(18) 0.0469(10) Uani 1 1 d . . . . .
H02L H 0.7513 0.4873 1.0104 0.056 Uiso 1 1 calc R . . . .
C02F C 0.68916(16) 0.16347(18) 0.21614(19) 0.0542(10) Uani 1 1 d . . . . .
H02M H 0.7244 0.1774 0.2486 0.065 Uiso 1 1 calc R . . . .
C02G C 0.40212(16) 0.34168(18) 0.02646(19) 0.0489(11) Uani 1 1 d . . . . .
H02N H 0.4036 0.2982 0.0363 0.073 Uiso 1 1 calc GR . . . .
H02O H 0.3720 0.3500 -0.0152 0.073 Uiso 1 1 calc GR . . . .
H02P H 0.3965 0.3639 0.0660 0.073 Uiso 1 1 calc GR . . . .
C02H C 0.76106(16) 0.82568(19) 0.5024(2) 0.0560(11) Uani 1 1 d . . . . .
H02Q H 0.7730 0.8661 0.5126 0.067 Uiso 1 1 calc R . . . .
C02I C 0.92868(16) 0.4415(2) 0.9651(2) 0.0559(12) Uani 1 1 d . . . . .
H02R H 0.9446 0.4795 0.9865 0.084 Uiso 1 1 calc GR . . . .
H02S H 0.9370 0.4093 0.9999 0.084 Uiso 1 1 calc GR . . . .
H02T H 0.8893 0.4461 0.9467 0.084 Uiso 1 1 calc GR . . . .
C02J C 0.97119(14) 0.67005(17) 0.9225(2) 0.0440(10) Uani 1 1 d . . . . .
H02U H 1.0000 0.6632 0.9005 0.066 Uiso 1 1 calc GR . . . .
H02V H 0.9874 0.6774 0.9723 0.066 Uiso 1 1 calc GR . . . .
H02W H 0.9496 0.7053 0.9013 0.066 Uiso 1 1 calc GR . . . .
C02K C 0.95227(13) 0.72562(18) 0.7292(2) 0.0522(12) Uani 1 1 d . . . . .
H02X H 0.9480 0.7489 0.7699 0.063 Uiso 1 1 calc R . . . .
C02L C 0.59092(18) 0.27325(19) 0.00816(18) 0.0564(11) Uani 1 1 d . . . . .
H02Y H 0.5967 0.2319 0.0264 0.085 Uiso 1 1 calc GR . . . .
H H 0.5984 0.2750 -0.0368 0.085 Uiso 1 1 calc GR . . . .
HA H 0.5533 0.2852 0.0023 0.085 Uiso 1 1 calc GR . . . .
C02M C 0.72347(17) 0.8128(2) 0.4396(2) 0.0617(12) Uani 1 1 d . . . . .
H02Z H 0.7100 0.8440 0.4066 0.074 Uiso 1 1 calc R . . . .
C02N C 1.01268(14) 0.7090(2) 0.7439(2) 0.0537(11) Uani 1 1 d . . . . .
H02 H 1.0232 0.6807 0.7830 0.081 Uiso 1 1 calc GR . . . .
HB H 1.0348 0.7456 0.7553 0.081 Uiso 1 1 calc GR . . . .
HC H 1.0184 0.6900 0.7026 0.081 Uiso 1 1 calc GR . . . .
C02O C 0.92963(16) 0.35607(19) 0.6311(2) 0.0559(12) Uani 1 1 d . . . . .
H0AA H 0.9452 0.3619 0.6796 0.067 Uiso 1 1 calc R . . . .
C02P C 0.45780(18) 0.43049(19) 0.0013(2) 0.0575(12) Uani 1 1 d . . . . .
H1AA H 0.4539 0.4526 0.0417 0.086 Uiso 1 1 calc GR . . . .
HD H 0.4281 0.4415 -0.0398 0.086 Uiso 1 1 calc GR . . . .
HE H 0.4925 0.4410 -0.0065 0.086 Uiso 1 1 calc GR . . . .
C02Q C 0.72631(17) 0.7061(2) 0.4731(2) 0.0627(14) Uani 1 1 d . . . . .
H2AA H 0.7143 0.6657 0.4629 0.075 Uiso 1 1 calc R . . . .
C02R C 0.62927(17) 0.3166(2) 0.05940(17) 0.0551(11) Uani 1 1 d . . . . .
H3AA H 0.6672 0.3017 0.0668 0.066 Uiso 1 1 calc R . . . .
C02S C 0.52113(18) 0.14512(17) 0.0870(2) 0.0533(12) Uani 1 1 d . . . . .
H4AA H 0.5509 0.1557 0.0680 0.080 Uiso 1 1 calc GR . . . .
HF H 0.4933 0.1228 0.0520 0.080 Uiso 1 1 calc GR . . . .
HG H 0.5351 0.1199 0.1284 0.080 Uiso 1 1 calc GR . . . .
C02T C 0.94848(19) 0.3090(2) 0.5973(2) 0.0721(14) Uani 1 1 d . . . . .
H5AA H 0.9768 0.2832 0.6228 0.087 Uiso 1 1 calc R . . . .
C02U C 0.85000(18) 0.7857(2) 0.8302(2) 0.0608(13) Uani 1 1 d . . . . .
H6AA H 0.8818 0.8118 0.8310 0.073 Uiso 1 1 calc R . . . .
C02V C 0.88284(18) 0.33780(19) 0.4871(2) 0.0597(12) Uani 1 1 d . . . . .
H7AA H 0.8668 0.3311 0.4389 0.072 Uiso 1 1 calc R . . . .
C02W C 0.77121(18) 0.4257(2) 0.3691(2) 0.0593(13) Uani 1 1 d . . . . .
H1BA H 0.8012 0.4022 0.3616 0.089 Uiso 1 1 calc DGR . . . .
HH H 0.7369 0.4118 0.3370 0.089 Uiso 1 1 calc GR . . . .
HI H 0.7702 0.4203 0.4170 0.089 Uiso 1 1 calc GR . . . .
C02X C 0.52028(19) 0.1024(2) 0.3436(2) 0.0704(14) Uani 1 1 d . . . . .
H8AA H 0.5398 0.1310 0.3794 0.106 Uiso 1 1 calc GR . . . .
HJ H 0.5117 0.0659 0.3659 0.106 Uiso 1 1 calc GR . . . .
HK H 0.4866 0.1211 0.3154 0.106 Uiso 1 1 calc GR . . . .
C02Y C 0.83268(17) 0.1799(2) 0.5446(3) 0.0635(14) Uani 1 1 d . . . . .
H9AA H 0.8630 0.1623 0.5776 0.076 Uiso 1 1 calc R . . . .
C02Z C 0.75974(18) 0.1735(2) 0.4377(3) 0.0789(17) Uani 1 1 d . . . . .
H0BA H 0.7417 0.1507 0.3977 0.095 Uiso 1 1 calc R . . . .
C030 C 0.80589(18) 0.1489(2) 0.4869(3) 0.0809(18) Uani 1 1 d . . . . .
H030 H 0.8183 0.1099 0.4792 0.097 Uiso 1 1 calc R . . . .
C031 C 1.01816(15) 0.5348(2) 0.7560(2) 0.0558(12) Uani 1 1 d . . . . .
H031 H 1.0342 0.5624 0.7279 0.067 Uiso 1 1 calc R . . . .
C032 C 0.92494(18) 0.3001(2) 0.5249(2) 0.0715(13) Uani 1 1 d . . . . .
H032 H 0.9377 0.2685 0.5018 0.086 Uiso 1 1 calc R . . . .
C033 C 1.05049(16) 0.5439(2) 0.8342(2) 0.0626(14) Uani 1 1 d . . . . .
H03A H 1.0436 0.5845 0.8490 0.094 Uiso 1 1 calc GR . . . .
H03B H 1.0893 0.5390 0.8400 0.094 Uiso 1 1 calc GR . . . .
H03C H 1.0388 0.5138 0.8625 0.094 Uiso 1 1 calc GR . . . .
C034 C 0.7686(2) 0.2627(2) 0.5075(2) 0.0675(15) Uani 1 1 d . . . . .
H034 H 0.7560 0.3013 0.5163 0.081 Uiso 1 1 calc R . . . .
C035 C 0.7051(2) 0.7520(2) 0.4247(3) 0.0767(16) Uani 1 1 d . . . . .
H035 H 0.6786 0.7427 0.3822 0.092 Uiso 1 1 calc R . . . .
C036 C 0.69928(17) 0.15977(19) 0.1436(2) 0.0636(11) Uani 1 1 d . . . . .
H03D H 0.6661 0.1462 0.1090 0.095 Uiso 1 1 calc GR . . . .
H03E H 0.7286 0.1310 0.1456 0.095 Uiso 1 1 calc GR . . . .
H03F H 0.7095 0.1997 0.1306 0.095 Uiso 1 1 calc GR . . . .
C037 C 1.02472(19) 0.4699(2) 0.7333(3) 0.0864(17) Uani 1 1 d . . . . .
H03G H 1.0082 0.4419 0.7589 0.130 Uiso 1 1 calc GR . . . .
H03H H 1.0634 0.4605 0.7430 0.130 Uiso 1 1 calc GR . . . .
H03I H 1.0068 0.4658 0.6834 0.130 Uiso 1 1 calc GR . . . .
C038 C 0.67757(19) 0.1054(2) 0.2451(2) 0.0714(13) Uani 1 1 d . . . . .
H03J H 0.6742 0.1120 0.2918 0.107 Uiso 1 1 calc GR . . . .
H03K H 0.7072 0.0770 0.2475 0.107 Uiso 1 1 calc GR . . . .
H03L H 0.6436 0.0887 0.2151 0.107 Uiso 1 1 calc GR . . . .
C039 C 0.9274(3) 0.3681(2) 0.8650(3) 0.088(2) Uani 1 1 d . . . . .
H03M H 0.8883 0.3739 0.8447 0.132 Uiso 1 1 calc GR . . . .
H03N H 0.9338 0.3335 0.8968 0.132 Uiso 1 1 calc GR . . . .
H03O H 0.9442 0.3605 0.8280 0.132 Uiso 1 1 calc GR . . . .
C03A C 0.6266(2) 0.3812(2) 0.0330(2) 0.0803(15) Uani 1 1 d . . . . .
H03P H 0.5903 0.3977 0.0273 0.120 Uiso 1 1 calc GR . . . .
H03Q H 0.6344 0.3818 -0.0119 0.120 Uiso 1 1 calc GR . . . .
H03R H 0.6535 0.4059 0.0664 0.120 Uiso 1 1 calc GR . . . .
C03B C 0.8156(3) 0.2378(2) 0.5552(3) 0.089(2) Uani 1 1 d . . . . .
H03S H 0.8353 0.2607 0.5943 0.107 Uiso 1 1 calc R . . . .
C03C C 0.99094(17) 0.6191(4) 0.5630(2) 0.105(2) Uani 1 1 d . . . . .
H03T H 1.0115 0.6578 0.5649 0.126 Uiso 1 1 calc R . . . .
C03D C 0.9328(2) 0.7664(2) 0.6636(4) 0.127(2) Uani 1 1 d . . . . .
H03U H 0.9330 0.7430 0.6223 0.191 Uiso 1 1 calc GR . . . .
H03V H 0.9572 0.8011 0.6682 0.191 Uiso 1 1 calc GR . . . .
H03W H 0.8960 0.7807 0.6589 0.191 Uiso 1 1 calc GR . . . .
C03E C 0.79461(17) 0.3103(3) 0.2138(4) 0.1139(18) Uani 1 1 d . . . . .
H03X H 0.8043 0.2909 0.1742 0.137 Uiso 1 1 calc R . . . .
C03F C 0.7797(2) 0.4950(3) 0.3555(3) 0.101(2) Uani 1 1 d D . . . .
H03 H 0.7601 0.5040 0.3059 0.121 Uiso 1 1 calc R . . . .
O03G O 0.7585(3) 0.5318(3) 0.3972(3) 0.252(4) Uani 1 1 d D . . . .
H2BA H 0.7800 0.5601 0.4129 0.379 Uiso 1 1 calc DGR . . . .
C03H C 0.8041(3) 0.3769(4) 0.2062(6) 0.207(4) Uani 1 1 d . . . . .
H03Y H 0.7802 0.3914 0.1618 0.310 Uiso 1 1 calc GR . . . .
HL H 0.8420 0.3836 0.2076 0.310 Uiso 1 1 calc GR . . . .
HM H 0.7963 0.3991 0.2444 0.310 Uiso 1 1 calc GR . . . .
C03I C 0.8391(3) 0.5012(4) 0.3652(5) 0.171(3) Uani 1 1 d . . . . .
H3BA H 0.8587 0.4983 0.4148 0.256 Uiso 1 1 calc GR . . . .
HN H 0.8464 0.5405 0.3474 0.256 Uiso 1 1 calc GR . . . .
HO H 0.8511 0.4689 0.3399 0.256 Uiso 1 1 calc GR . . . .
C03K C 1.0271(3) 0.5629(5) 0.5697(4) 0.199(3) Uani 1 1 d . U . . .
H03Z H 1.0535 0.5621 0.6159 0.299 Uiso 1 1 calc GR . . . .
HP H 1.0462 0.5642 0.5342 0.299 Uiso 1 1 calc GR . . . .
HQ H 1.0045 0.5265 0.5632 0.299 Uiso 1 1 calc GR . . . .
C15 C 0.9553(5) 0.6071(8) 0.4963(5) 0.265(5) Uani 1 1 d . U . . .
H15A H 0.9295 0.5756 0.4997 0.397 Uiso 1 1 calc GR . . . .
H15B H 0.9762 0.5933 0.4655 0.397 Uiso 1 1 calc GR . . . .
H15C H 0.9355 0.6440 0.4773 0.397 Uiso 1 1 calc GR . . . .
C5 C 0.8263(3) 0.2781(6) 0.2747(5) 0.250(5) Uani 1 1 d . . . . .
H5A H 0.8256 0.3003 0.3166 0.375 Uiso 1 1 calc GR . . . .
H5B H 0.8638 0.2744 0.2732 0.375 Uiso 1 1 calc GR . . . .
H5C H 0.8109 0.2377 0.2757 0.375 Uiso 1 1 calc GR . . . .
C2 C 0.8370(5) 0.7913(7) 0.8940(6) 0.241(6) Uiso 1 1 d . . . . .
H2A H 0.8009 0.7743 0.8887 0.361 Uiso 1 1 calc GR . . . .
H2B H 0.8372 0.8341 0.9066 0.361 Uiso 1 1 calc GR . . . .
H2C H 0.8639 0.7694 0.9306 0.361 Uiso 1 1 calc GR . . . .
C3 C 0.8021(5) 0.8105(6) 0.7845(6) 0.222(5) Uiso 1 1 d . . . . .
H3A H 0.8117 0.8412 0.7551 0.334 Uiso 1 1 calc GR . . . .
H3B H 0.7803 0.8290 0.8116 0.334 Uiso 1 1 calc GR . . . .
H3C H 0.7811 0.7783 0.7552 0.334 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O00G 1.944(2) . ?
Co01 O00H 1.922(2) . ?
Co01 O00J 1.952(2) . ?
Co01 N01C 2.090(2) . ?
Co02 O00F 1.9377(19) . ?
Co02 O00I 1.951(2) . ?
Co02 O00U 1.933(2) . ?
Co02 N019 2.111(2) . ?
Ti03 Ti04 3.1071(8) . ?
Ti03 Ti05 3.1143(8) . ?
Ti03 O00M 1.991(2) . ?
Ti03 O00N 1.973(2) . ?
Ti03 O00R 1.9629(19) . ?
Ti03 O010 2.024(2) . ?
Ti03 O012 1.771(2) . ?
Ti03 O014 2.034(2) . ?
Ti04 Ti05 3.1018(8) . ?
Ti04 O00L 1.991(2) . ?
Ti04 O00M 1.9708(19) . ?
Ti04 O00S 1.989(2) . ?
Ti04 O00Z 2.003(2) . ?
Ti04 O010 2.018(2) . ?
Ti04 O011 1.779(2) . ?
Ti05 O00M 1.998(2) . ?
Ti05 O00O 1.9562(19) . ?
Ti05 O00Q 1.967(2) . ?
Ti05 O00Z 2.034(2) . ?
Ti05 O014 2.008(2) . ?
Ti05 O01B 1.755(2) . ?
Ti06 Ti07 3.1200(8) . ?
Ti06 Ti08 3.1123(8) . ?
Ti06 O00K 1.976(2) . ?
Ti06 O00V 1.759(2) . ?
Ti06 O00W 2.000(2) . ?
Ti06 O00X 1.993(2) . ?
Ti06 O00Y 2.025(2) . ?
Ti06 O013 2.009(2) . ?
Ti07 Ti08 3.0866(8) . ?
Ti07 O00P 1.995(2) . ?
Ti07 O00T 1.967(2) . ?
Ti07 O00W 1.9705(19) . ?
Ti07 O013 2.034(2) . ?
Ti07 O017 1.760(2) . ?
Ti07 O018 2.032(2) . ?
Ti08 O00W 1.991(2) . ?
Ti08 O00Y 2.030(2) . ?
Ti08 O015 1.975(2) . ?
Ti08 O016 1.996(2) . ?
Ti08 O018 1.989(2) . ?
Ti08 O01E 1.772(2) . ?
P009 O00G 1.5150(19) . ?
P009 O00L 1.540(2) . ?
P009 O00N 1.540(2) . ?
P009 C01K 1.805(4) . ?
P00A O00H 1.509(2) . ?
P00A O00O 1.556(2) . ?
P00A O00R 1.549(2) . ?
P00A C01O 1.793(3) . ?
P00B O00F 1.523(2) . ?
P00B O00K 1.528(2) . ?
P00B O00P 1.545(2) . ?
P00B C01N 1.791(3) . ?
P00C O00J 1.518(2) . ?
P00C O00Q 1.535(2) . ?
P00C O00S 1.537(2) . ?
P00C C023 1.795(4) . ?
P00D O00I 1.522(2) . ?
P00D O00X 1.533(2) . ?
P00D O015 1.535(2) . ?
P00D C01R 1.790(3) . ?
P00E O00T 1.537(2) . ?
P00E O00U 1.512(2) . ?
P00E O016 1.540(2) . ?
P00E C01U 1.795(4) . ?
O00K H00K 0.847(7) . ?
O00V C029 1.431(5) . ?
O00Y C02F 1.441(4) . ?
O00Z C031 1.465(4) . ?
O010 C020 1.456(4) . ?
O011 C01V 1.430(4) . ?
O012 C02U 1.406(5) . ?
O013 C01W 1.450(4) . ?
O014 C02K 1.442(4) . ?
O017 C021 1.430(4) . ?
O018 C02R 1.453(4) . ?
N019 C01H 1.357(4) . ?
N019 C01I 1.357(3) . ?
N01A H01A 0.8600 . ?
N01A H01B 0.8600 . ?
N01A C01H 1.331(3) . ?
O01B C03C 1.417(5) . ?
N01C C01I 1.367(4) . ?
N01C C01J 1.360(4) . ?
N01D C01H 1.346(4) . ?
N01D C01J 1.337(4) . ?
O01E C03E 1.435(5) . ?
N01F H01C 0.8600 . ?
N01F H01D 0.8600 . ?
N01F C01I 1.329(4) . ?
N01G H01E 0.8636 . ?
N01G H01F 0.8611 . ?
N01G C01J 1.349(4) . ?
C01K C01M 1.397(4) . ?
C01K C01Q 1.396(4) . ?
C01L H01L 0.9300 . ?
C01L C01N 1.375(4) . ?
C01L C01P 1.410(5) . ?
C01M H01M 0.9300 . ?
C01M C01T 1.388(5) . ?
C01N C01S 1.390(5) . ?
C01O C027 1.381(5) . ?
C01O C02Q 1.386(5) . ?
C01P H01P 0.9300 . ?
C01P C01X 1.388(5) . ?
C01Q H01Q 0.9300 . ?
C01Q C02E 1.387(5) . ?
C01R C02Z 1.362(6) . ?
C01R C034 1.384(5) . ?
C01S H01S 0.9300 . ?
C01S C01Y 1.408(5) . ?
C01T H01T 0.9300 . ?
C01T C01Z 1.365(5) . ?
C01U C022 1.383(5) . ?
C01U C028 1.414(5) . ?
C01V H01V 0.9800 . ?
C01V C02I 1.510(6) . ?
C01V C039 1.508(6) . ?
C01W H01W 0.9800 . ?
C01W C02A 1.507(6) . ?
C01W C02S 1.516(5) . ?
C01X H01X 0.9300 . ?
C01X C01Y 1.365(4) . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C01Z C02E 1.372(5) . ?
C020 H020 0.9800 . ?
C020 C025 1.528(5) . ?
C020 C02J 1.505(5) . ?
C021 H021 0.9800 . ?
C021 C02G 1.516(6) . ?
C021 C02P 1.510(6) . ?
C022 H022 0.9300 . ?
C022 C02C 1.388(5) . ?
C023 C024 1.396(5) . ?
C023 C02O 1.397(5) . ?
C024 H024 0.9300 . ?
C024 C02V 1.383(6) . ?
C025 H02A 0.9600 . ?
C025 H02B 0.9600 . ?
C025 H02C 0.9600 . ?
C026 H026 0.9300 . ?
C026 C02B 1.377(6) . ?
C026 C02C 1.374(6) . ?
C027 H027 0.9300 . ?
C027 C02H 1.385(5) . ?
C028 H028 0.9300 . ?
C028 C02B 1.376(5) . ?
C029 H029 0.9800 . ?
C029 C02D 1.511(5) . ?
C029 C02X 1.499(7) . ?
C02A H02D 0.9600 . ?
C02A H02E 0.9600 . ?
C02A H02F 0.9600 . ?
C02B H02G 0.9300 . ?
C02C H02H 0.9300 . ?
C02D H02I 0.9600 . ?
C02D H02J 0.9600 . ?
C02D H02K 0.9600 . ?
C02E H02L 0.9300 . ?
C02F H02M 0.9800 . ?
C02F C036 1.526(5) . ?
C02F C038 1.446(6) . ?
C02G H02N 0.9600 . ?
C02G H02O 0.9600 . ?
C02G H02P 0.9600 . ?
C02H H02Q 0.9300 . ?
C02H C02M 1.352(5) . ?
C02I H02R 0.9600 . ?
C02I H02S 0.9600 . ?
C02I H02T 0.9600 . ?
C02J H02U 0.9600 . ?
C02J H02V 0.9600 . ?
C02J H02W 0.9600 . ?
C02K H02X 0.9800 . ?
C02K C02N 1.512(5) . ?
C02K C03D 1.525(7) . ?
C02L H02Y 0.9600 . ?
C02L H 0.9600 . ?
C02L HA 0.9600 . ?
C02L C02R 1.508(5) . ?
C02M H02Z 0.9300 . ?
C02M C035 1.401(6) . ?
C02N H02 0.9600 . ?
C02N HB 0.9600 . ?
C02N HC 0.9600 . ?
C02O H0AA 0.9300 . ?
C02O C02T 1.378(6) . ?
C02P H1AA 0.9600 . ?
C02P HD 0.9600 . ?
C02P HE 0.9600 . ?
C02Q H2AA 0.9300 . ?
C02Q C035 1.375(6) . ?
C02R H3AA 0.9800 . ?
C02R C03A 1.490(6) . ?
C02S H4AA 0.9600 . ?
C02S HF 0.9600 . ?
C02S HG 0.9600 . ?
C02T H5AA 0.9300 . ?
C02T C032 1.392(6) . ?
C02U H6AA 0.9800 . ?
C02U C2 1.395(14) . ?
C02U C3 1.389(12) . ?
C02V H7AA 0.9300 . ?
C02V C032 1.376(6) . ?
C02W H1BA 0.9600 . ?
C02W HH 0.9600 . ?
C02W HI 0.9600 . ?
C02W C03F 1.550(8) . ?
C02X H8AA 0.9600 . ?
C02X HJ 0.9600 . ?
C02X HK 0.9600 . ?
C02Y H9AA 0.9300 . ?
C02Y C030 1.325(7) . ?
C02Y C03B 1.364(7) . ?
C02Z H0BA 0.9300 . ?
C02Z C030 1.388(6) . ?
C030 H030 0.9300 . ?
C031 H031 0.9800 . ?
C031 C033 1.532(6) . ?
C031 C037 1.501(7) . ?
C032 H032 0.9300 . ?
C033 H03A 0.9600 . ?
C033 H03B 0.9600 . ?
C033 H03C 0.9600 . ?
C034 H034 0.9300 . ?
C034 C03B 1.390(7) . ?
C035 H035 0.9300 . ?
C036 H03D 0.9600 . ?
C036 H03E 0.9600 . ?
C036 H03F 0.9600 . ?
C037 H03G 0.9600 . ?
C037 H03H 0.9600 . ?
C037 H03I 0.9600 . ?
C038 H03J 0.9600 . ?
C038 H03K 0.9600 . ?
C038 H03L 0.9600 . ?
C039 H03M 0.9600 . ?
C039 H03N 0.9600 . ?
C039 H03O 0.9600 . ?
C03A H03P 0.9600 . ?
C03A H03Q 0.9600 . ?
C03A H03R 0.9600 . ?
C03B H03S 0.9300 . ?
C03C H03T 0.9800 . ?
C03C C03K 1.506(12) . ?
C03C C15 1.385(11) . ?
C03D H03U 0.9600 . ?
C03D H03V 0.9600 . ?
C03D H03W 0.9600 . ?
C03E H03X 0.9800 . ?
C03E C03H 1.480(10) . ?
C03E C5 1.418(10) . ?
C03F H03 0.9800 . ?
C03F O03G 1.361(8) . ?
C03F C03I 1.463(9) . ?
O03G H2BA 0.8200 . ?
C03H H03Y 0.9600 . ?
C03H HL 0.9600 . ?
C03H HM 0.9600 . ?
C03I H3BA 0.9600 . ?
C03I HN 0.9600 . ?
C03I HO 0.9600 . ?
C03K H03Z 0.9600 . ?
C03K HP 0.9600 . ?
C03K HQ 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00G Co01 O00J 118.13(9) . . ?
O00G Co01 N01C 100.64(9) . . ?
O00H Co01 O00G 111.67(9) . . ?
O00H Co01 O00J 118.84(9) . . ?
O00H Co01 N01C 100.78(9) . . ?
O00J Co01 N01C 102.53(9) . . ?
O00F Co02 O00I 116.06(9) . . ?
O00F Co02 N019 102.64(9) . . ?
O00I Co02 N019 97.92(9) . . ?
O00U Co02 O00F 113.31(8) . . ?
O00U Co02 O00I 121.51(9) . . ?
O00U Co02 N019 100.04(9) . . ?
Ti04 Ti03 Ti05 59.812(19) . . ?
O00M Ti03 Ti04 38.12(6) . . ?
O00M Ti03 Ti05 38.74(6) . . ?
O00M Ti03 O010 77.34(8) . . ?
O00M Ti03 O014 77.34(9) . . ?
O00N Ti03 Ti04 81.88(6) . . ?
O00N Ti03 Ti05 125.85(6) . . ?
O00N Ti03 O00M 87.42(9) . . ?
O00N Ti03 O010 87.16(8) . . ?
O00N Ti03 O014 164.58(9) . . ?
O00R Ti03 Ti04 124.47(7) . . ?
O00R Ti03 Ti05 81.02(7) . . ?
O00R Ti03 O00M 86.63(8) . . ?
O00R Ti03 O00N 93.23(8) . . ?
O00R Ti03 O010 163.94(9) . . ?
O00R Ti03 O014 88.27(9) . . ?
O010 Ti03 Ti04 39.70(6) . . ?
O010 Ti03 Ti05 85.74(7) . . ?
O010 Ti03 O014 87.21(9) . . ?
O012 Ti03 Ti04 140.76(7) . . ?
O012 Ti03 Ti05 135.99(8) . . ?
O012 Ti03 O00M 174.27(10) . . ?
O012 Ti03 O00N 98.03(10) . . ?
O012 Ti03 O00R 94.76(9) . . ?
O012 Ti03 O010 101.09(9) . . ?
O012 Ti03 O014 97.14(10) . . ?
O014 Ti03 Ti04 84.62(6) . . ?
O014 Ti03 Ti05 39.30(6) . . ?
Ti05 Ti04 Ti03 60.211(19) . . ?
O00L Ti04 Ti03 81.38(6) . . ?
O00L Ti04 Ti05 125.12(6) . . ?
O00L Ti04 O00Z 164.95(9) . . ?
O00L Ti04 O010 87.38(9) . . ?
O00M Ti04 Ti03 38.58(6) . . ?
O00M Ti04 Ti05 38.90(6) . . ?
O00M Ti04 O00L 86.55(8) . . ?
O00M Ti04 O00S 88.52(9) . . ?
O00M Ti04 O00Z 78.46(8) . . ?
O00M Ti04 O010 77.94(8) . . ?
O00S Ti04 Ti03 126.85(6) . . ?
O00S Ti04 Ti05 82.29(7) . . ?
O00S Ti04 O00L 93.32(9) . . ?
O00S Ti04 O00Z 87.70(9) . . ?
O00S Ti04 O010 166.38(9) . . ?
O00Z Ti04 Ti03 85.99(7) . . ?
O00Z Ti04 Ti05 40.16(6) . . ?
O00Z Ti04 O010 88.15(9) . . ?
O010 Ti04 Ti03 39.83(6) . . ?
O010 Ti04 Ti05 86.18(7) . . ?
O011 Ti04 Ti03 137.90(8) . . ?
O011 Ti04 Ti05 141.04(8) . . ?
O011 Ti04 O00L 93.81(10) . . ?
O011 Ti04 O00M 176.36(10) . . ?
O011 Ti04 O00S 95.07(10) . . ?
O011 Ti04 O00Z 101.06(10) . . ?
O011 Ti04 O010 98.46(10) . . ?
Ti04 Ti05 Ti03 59.978(19) . . ?
O00M Ti05 Ti03 38.59(6) . . ?
O00M Ti05 Ti04 38.28(5) . . ?
O00M Ti05 O00Z 77.14(8) . . ?
O00M Ti05 O014 77.79(9) . . ?
O00O Ti05 Ti03 81.71(7) . . ?
O00O Ti05 Ti04 125.65(7) . . ?
O00O Ti05 O00M 87.66(8) . . ?
O00O Ti05 O00Q 93.26(9) . . ?
O00O Ti05 O00Z 164.71(9) . . ?
O00O Ti05 O014 88.40(9) . . ?
O00Q Ti05 Ti03 124.88(7) . . ?
O00Q Ti05 Ti04 81.11(7) . . ?
O00Q Ti05 O00M 86.61(9) . . ?
O00Q Ti05 O00Z 87.56(9) . . ?
O00Q Ti05 O014 164.24(10) . . ?
O00Z Ti05 Ti03 85.30(7) . . ?
O00Z Ti05 Ti04 39.44(6) . . ?
O014 Ti05 Ti03 39.91(6) . . ?
O014 Ti05 Ti04 85.18(7) . . ?
O014 Ti05 O00Z 86.78(9) . . ?
O01B Ti05 Ti03 140.04(9) . . ?
O01B Ti05 Ti04 137.90(8) . . ?
O01B Ti05 O00M 175.55(9) . . ?
O01B Ti05 O00O 96.35(10) . . ?
O01B Ti05 O00Q 95.06(11) . . ?
O01B Ti05 O00Z 98.79(10) . . ?
O01B Ti05 O014 100.34(11) . . ?
Ti08 Ti06 Ti07 59.372(18) . . ?
O00K Ti06 Ti07 81.23(6) . . ?
O00K Ti06 Ti08 123.07(6) . . ?
O00K Ti06 O00W 84.89(9) . . ?
O00K Ti06 O00X 91.69(8) . . ?
O00K Ti06 O00Y 162.96(9) . . ?
O00K Ti06 O013 88.69(9) . . ?
O00V Ti06 Ti07 140.05(7) . . ?
O00V Ti06 Ti08 143.41(8) . . ?
O00V Ti06 O00K 93.27(10) . . ?
O00V Ti06 O00W 177.41(10) . . ?
O00V Ti06 O00X 94.38(9) . . ?
O00V Ti06 O00Y 103.76(10) . . ?
O00V Ti06 O013 100.97(9) . . ?
O00W Ti06 Ti07 37.87(5) . . ?
O00W Ti06 Ti08 38.65(6) . . ?
O00W Ti06 O00Y 78.10(9) . . ?
O00W Ti06 O013 77.20(8) . . ?
O00X Ti06 Ti07 125.15(7) . . ?
O00X Ti06 Ti08 81.55(6) . . ?
O00X Ti06 O00W 87.50(8) . . ?
O00X Ti06 O00Y 86.75(9) . . ?
O00X Ti06 O013 164.60(9) . . ?
O00Y Ti06 Ti07 85.81(6) . . ?
O00Y Ti06 Ti08 39.93(6) . . ?
O013 Ti06 Ti07 39.80(6) . . ?
O013 Ti06 Ti08 85.35(7) . . ?
O013 Ti06 O00Y 88.40(9) . . ?
Ti08 Ti07 Ti06 60.189(18) . . ?
O00P Ti07 Ti06 81.78(6) . . ?
O00P Ti07 Ti08 125.82(6) . . ?
O00P Ti07 O013 87.31(9) . . ?
O00P Ti07 O018 164.76(9) . . ?
O00T Ti07 Ti06 126.26(6) . . ?
O00T Ti07 Ti08 81.95(6) . . ?
O00T Ti07 O00P 93.40(9) . . ?
O00T Ti07 O00W 87.97(8) . . ?
O00T Ti07 O013 165.17(8) . . ?
O00T Ti07 O018 87.88(9) . . ?
O00W Ti07 Ti06 38.53(6) . . ?
O00W Ti07 Ti08 39.06(6) . . ?
O00W Ti07 O00P 87.07(8) . . ?
O00W Ti07 O013 77.26(8) . . ?
O00W Ti07 O018 77.79(9) . . ?
O013 Ti07 Ti06 39.19(6) . . ?
O013 Ti07 Ti08 85.62(6) . . ?
O017 Ti07 Ti06 135.73(8) . . ?
O017 Ti07 Ti08 139.01(9) . . ?
O017 Ti07 O00P 95.16(10) . . ?
O017 Ti07 O00T 97.96(10) . . ?
O017 Ti07 O00W 173.51(10) . . ?
O017 Ti07 O013 96.72(10) . . ?
O017 Ti07 O018 99.70(10) . . ?
O018 Ti07 Ti06 85.22(7) . . ?
O018 Ti07 Ti08 39.35(6) . . ?
O018 Ti07 O013 87.63(10) . . ?
Ti07 Ti08 Ti06 60.438(18) . . ?
O00W Ti08 Ti06 38.85(6) . . ?
O00W Ti08 Ti07 38.58(6) . . ?
O00W Ti08 O00Y 78.18(9) . . ?
O00W Ti08 O016 87.13(9) . . ?
O00Y Ti08 Ti06 39.81(7) . . ?
O00Y Ti08 Ti07 86.63(6) . . ?
O015 Ti08 Ti06 81.71(6) . . ?
O015 Ti08 Ti07 125.90(7) . . ?
O015 Ti08 O00W 87.64(8) . . ?
O015 Ti08 O00Y 86.87(9) . . ?
O015 Ti08 O016 92.28(9) . . ?
O015 Ti08 O018 165.85(10) . . ?
O016 Ti08 Ti06 125.56(7) . . ?
O016 Ti08 Ti07 81.98(6) . . ?
O016 Ti08 O00Y 165.30(10) . . ?
O018 Ti08 Ti06 86.13(7) . . ?
O018 Ti08 Ti07 40.38(7) . . ?
O018 Ti08 O00W 78.33(9) . . ?
O018 Ti08 O00Y 88.43(9) . . ?
O018 Ti08 O016 88.90(9) . . ?
O01E Ti08 Ti06 141.17(9) . . ?
O01E Ti08 Ti07 142.45(8) . . ?
O01E Ti08 O00W 178.91(10) . . ?
O01E Ti08 O00Y 102.00(11) . . ?
O01E Ti08 O015 91.29(10) . . ?
O01E Ti08 O016 92.69(11) . . ?
O01E Ti08 O018 102.75(11) . . ?
O00G P009 O00L 113.44(12) . . ?
O00G P009 O00N 111.69(11) . . ?
O00G P009 C01K 105.70(13) . . ?
O00L P009 C01K 107.64(13) . . ?
O00N P009 O00L 110.48(11) . . ?
O00N P009 C01K 107.53(13) . . ?
O00H P00A O00O 112.69(12) . . ?
O00H P00A O00R 113.52(12) . . ?
O00H P00A C01O 106.50(12) . . ?
O00O P00A C01O 108.22(14) . . ?
O00R P00A O00O 108.92(11) . . ?
O00R P00A C01O 106.68(14) . . ?
O00F P00B O00K 112.13(11) . . ?
O00F P00B O00P 112.98(12) . . ?
O00F P00B C01N 104.61(13) . . ?
O00K P00B O00P 111.21(12) . . ?
O00K P00B C01N 107.25(13) . . ?
O00P P00B C01N 108.21(13) . . ?
O00J P00C O00Q 112.23(12) . . ?
O00J P00C O00S 112.03(13) . . ?
O00J P00C C023 106.57(14) . . ?
O00Q P00C O00S 111.01(12) . . ?
O00Q P00C C023 105.93(16) . . ?
O00S P00C C023 108.72(14) . . ?
O00I P00D O00X 113.23(12) . . ?
O00I P00D O015 111.11(12) . . ?
O00I P00D C01R 107.37(13) . . ?
O00X P00D O015 111.41(12) . . ?
O00X P00D C01R 107.59(14) . . ?
O015 P00D C01R 105.70(13) . . ?
O00T P00E O016 110.85(12) . . ?
O00T P00E C01U 108.02(13) . . ?
O00U P00E O00T 112.47(12) . . ?
O00U P00E O016 112.01(12) . . ?
O00U P00E C01U 106.98(14) . . ?
O016 P00E C01U 106.16(15) . . ?
P00B O00F Co02 130.90(13) . . ?
P009 O00G Co01 132.69(13) . . ?
P00A O00H Co01 131.98(12) . . ?
P00D O00I Co02 129.19(12) . . ?
P00C O00J Co01 129.10(13) . . ?
Ti06 O00K H00K 123.1(6) . . ?
P00B O00K Ti06 127.85(13) . . ?
P00B O00K H00K 108.8(6) . . ?
P009 O00L Ti04 126.31(13) . . ?
Ti03 O00M Ti05 102.67(9) . . ?
Ti04 O00M Ti03 103.30(9) . . ?
Ti04 O00M Ti05 102.82(8) . . ?
P009 O00N Ti03 126.08(13) . . ?
P00A O00O Ti05 126.78(13) . . ?
P00B O00P Ti07 124.86(12) . . ?
P00C O00Q Ti05 128.72(14) . . ?
P00A O00R Ti03 127.83(12) . . ?
P00C O00S Ti04 125.83(13) . . ?
P00E O00T Ti07 127.34(13) . . ?
P00E O00U Co02 128.73(13) . . ?
C029 O00V Ti06 155.0(2) . . ?
Ti07 O00W Ti06 103.60(9) . . ?
Ti07 O00W Ti08 102.36(10) . . ?
Ti08 O00W Ti06 102.49(10) . . ?
P00D O00X Ti06 126.55(13) . . ?
Ti06 O00Y Ti08 100.26(10) . . ?
C02F O00Y Ti06 131.7(2) . . ?
C02F O00Y Ti08 121.9(2) . . ?
Ti04 O00Z Ti05 100.41(8) . . ?
C031 O00Z Ti04 131.3(2) . . ?
C031 O00Z Ti05 126.9(2) . . ?
Ti04 O010 Ti03 100.47(9) . . ?
C020 O010 Ti03 131.00(19) . . ?
C020 O010 Ti04 127.13(19) . . ?
C01V O011 Ti04 154.7(2) . . ?
C02U O012 Ti03 166.3(2) . . ?
Ti06 O013 Ti07 101.01(9) . . ?
C01W O013 Ti06 130.9(2) . . ?
C01W O013 Ti07 126.93(19) . . ?
Ti05 O014 Ti03 100.78(9) . . ?
C02K O014 Ti03 127.5(2) . . ?
C02K O014 Ti05 131.1(2) . . ?
P00D O015 Ti08 127.12(12) . . ?
P00E O016 Ti08 126.56(13) . . ?
C021 O017 Ti07 169.8(2) . . ?
Ti08 O018 Ti07 100.27(10) . . ?
C02R O018 Ti07 133.5(2) . . ?
C02R O018 Ti08 125.9(2) . . ?
C01H N019 Co02 122.67(17) . . ?
C01I N019 Co02 121.6(2) . . ?
C01I N019 C01H 115.4(2) . . ?
H01A N01A H01B 120.0 . . ?
C01H N01A H01A 120.0 . . ?
C01H N01A H01B 120.0 . . ?
C03C O01B Ti05 160.2(3) . . ?
C01I N01C Co01 124.89(19) . . ?
C01J N01C Co01 120.82(19) . . ?
C01J N01C C01I 113.8(2) . . ?
C01J N01D C01H 115.6(3) . . ?
C03E O01E Ti08 153.1(3) . . ?
H01C N01F H01D 120.0 . . ?
C01I N01F H01C 120.0 . . ?
C01I N01F H01D 120.0 . . ?
H01E N01G H01F 108.4 . . ?
C01J N01G H01E 110.6 . . ?
C01J N01G H01F 108.5 . . ?
N01A C01H N019 118.4(3) . . ?
N01A C01H N01D 117.0(3) . . ?
N01D C01H N019 124.5(2) . . ?
N019 C01I N01C 124.7(3) . . ?
N01F C01I N019 118.2(3) . . ?
N01F C01I N01C 117.0(2) . . ?
N01D C01J N01C 126.0(3) . . ?
N01D C01J N01G 116.7(3) . . ?
N01G C01J N01C 117.3(2) . . ?
C01M C01K P009 120.0(2) . . ?
C01Q C01K P009 121.6(3) . . ?
C01Q C01K C01M 118.4(3) . . ?
C01N C01L H01L 119.2 . . ?
C01N C01L C01P 121.6(3) . . ?
C01P C01L H01L 119.2 . . ?
C01K C01M H01M 119.8 . . ?
C01T C01M C01K 120.4(3) . . ?
C01T C01M H01M 119.8 . . ?
C01L C01N P00B 122.7(3) . . ?
C01L C01N C01S 118.6(3) . . ?
C01S C01N P00B 118.7(2) . . ?
C027 C01O P00A 121.3(2) . . ?
C027 C01O C02Q 118.8(3) . . ?
C02Q C01O P00A 119.9(3) . . ?
C01L C01P H01P 120.5 . . ?
C01X C01P C01L 118.9(3) . . ?
C01X C01P H01P 120.5 . . ?
C01K C01Q H01Q 119.9 . . ?
C02E C01Q C01K 120.2(3) . . ?
C02E C01Q H01Q 119.9 . . ?
C02Z C01R P00D 121.9(3) . . ?
C02Z C01R C034 117.2(3) . . ?
C034 C01R P00D 120.5(3) . . ?
C01N C01S H01S 119.9 . . ?
C01N C01S C01Y 120.2(3) . . ?
C01Y C01S H01S 119.9 . . ?
C01M C01T H01T 119.9 . . ?
C01Z C01T C01M 120.1(3) . . ?
C01Z C01T H01T 119.9 . . ?
C022 C01U P00E 121.6(3) . . ?
C022 C01U C028 118.0(3) . . ?
C028 C01U P00E 120.5(3) . . ?
O011 C01V H01V 108.9 . . ?
O011 C01V C02I 108.2(3) . . ?
O011 C01V C039 108.2(3) . . ?
C02I C01V H01V 108.9 . . ?
C039 C01V H01V 108.9 . . ?
C039 C01V C02I 113.8(4) . . ?
O013 C01W H01W 107.9 . . ?
O013 C01W C02A 109.0(3) . . ?
O013 C01W C02S 111.0(3) . . ?
C02A C01W H01W 107.9 . . ?
C02A C01W C02S 112.9(3) . . ?
C02S C01W H01W 107.9 . . ?
C01P C01X H01X 119.9 . . ?
C01Y C01X C01P 120.1(3) . . ?
C01Y C01X H01X 119.9 . . ?
C01S C01Y H01Y 119.7 . . ?
C01X C01Y C01S 120.6(3) . . ?
C01X C01Y H01Y 119.7 . . ?
C01T C01Z H01Z 119.8 . . ?
C01T C01Z C02E 120.5(3) . . ?
C02E C01Z H01Z 119.8 . . ?
O010 C020 H020 108.1 . . ?
O010 C020 C025 110.1(2) . . ?
O010 C020 C02J 110.5(3) . . ?
C025 C020 H020 108.1 . . ?
C02J C020 H020 108.1 . . ?
C02J C020 C025 111.8(3) . . ?
O017 C021 H021 108.7 . . ?
O017 C021 C02G 109.4(3) . . ?
O017 C021 C02P 108.7(3) . . ?
C02G C021 H021 108.7 . . ?
C02P C021 H021 108.7 . . ?
C02P C021 C02G 112.6(3) . . ?
C01U C022 H022 119.5 . . ?
C01U C022 C02C 121.1(4) . . ?
C02C C022 H022 119.5 . . ?
C024 C023 P00C 119.1(3) . . ?
C024 C023 C02O 118.8(3) . . ?
C02O C023 P00C 121.8(3) . . ?
C023 C024 H024 119.9 . . ?
C02V C024 C023 120.3(3) . . ?
C02V C024 H024 119.9 . . ?
C020 C025 H02A 109.5 . . ?
C020 C025 H02B 109.5 . . ?
C020 C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
C02B C026 H026 120.1 . . ?
C02C C026 H026 120.1 . . ?
C02C C026 C02B 119.7(4) . . ?
C01O C027 H027 119.9 . . ?
C01O C027 C02H 120.1(3) . . ?
C02H C027 H027 119.9 . . ?
C01U C028 H028 119.9 . . ?
C02B C028 C01U 120.2(4) . . ?
C02B C028 H028 119.9 . . ?
O00V C029 H029 107.6 . . ?
O00V C029 C02D 110.8(3) . . ?
O00V C029 C02X 109.6(3) . . ?
C02D C029 H029 107.6 . . ?
C02X C029 H029 107.6 . . ?
C02X C029 C02D 113.3(4) . . ?
C01W C02A H02D 109.5 . . ?
C01W C02A H02E 109.5 . . ?
C01W C02A H02F 109.5 . . ?
H02D C02A H02E 109.5 . . ?
H02D C02A H02F 109.5 . . ?
H02E C02A H02F 109.5 . . ?
C026 C02B H02G 119.6 . . ?
C028 C02B C026 120.8(4) . . ?
C028 C02B H02G 119.6 . . ?
C022 C02C H02H 119.9 . . ?
C026 C02C C022 120.2(4) . . ?
C026 C02C H02H 119.9 . . ?
C029 C02D H02I 109.5 . . ?
C029 C02D H02J 109.5 . . ?
C029 C02D H02K 109.5 . . ?
H02I C02D H02J 109.5 . . ?
H02I C02D H02K 109.5 . . ?
H02J C02D H02K 109.5 . . ?
C01Q C02E H02L 119.8 . . ?
C01Z C02E C01Q 120.3(3) . . ?
C01Z C02E H02L 119.8 . . ?
O00Y C02F H02M 105.1 . . ?
O00Y C02F C036 109.6(3) . . ?
O00Y C02F C038 115.2(3) . . ?
C036 C02F H02M 105.1 . . ?
C038 C02F H02M 105.1 . . ?
C038 C02F C036 115.6(4) . . ?
C021 C02G H02N 109.5 . . ?
C021 C02G H02O 109.5 . . ?
C021 C02G H02P 109.5 . . ?
H02N C02G H02O 109.5 . . ?
H02N C02G H02P 109.5 . . ?
H02O C02G H02P 109.5 . . ?
C027 C02H H02Q 119.3 . . ?
C02M C02H C027 121.3(4) . . ?
C02M C02H H02Q 119.3 . . ?
C01V C02I H02R 109.5 . . ?
C01V C02I H02S 109.5 . . ?
C01V C02I H02T 109.5 . . ?
H02R C02I H02S 109.5 . . ?
H02R C02I H02T 109.5 . . ?
H02S C02I H02T 109.5 . . ?
C020 C02J H02U 109.5 . . ?
C020 C02J H02V 109.5 . . ?
C020 C02J H02W 109.5 . . ?
H02U C02J H02V 109.5 . . ?
H02U C02J H02W 109.5 . . ?
H02V C02J H02W 109.5 . . ?
O014 C02K H02X 108.2 . . ?
O014 C02K C02N 111.0(3) . . ?
O014 C02K C03D 110.2(3) . . ?
C02N C02K H02X 108.2 . . ?
C02N C02K C03D 111.0(4) . . ?
C03D C02K H02X 108.2 . . ?
H02Y C02L H 109.5 . . ?
H02Y C02L HA 109.5 . . ?
H C02L HA 109.5 . . ?
C02R C02L H02Y 109.5 . . ?
C02R C02L H 109.5 . . ?
C02R C02L HA 109.5 . . ?
C02H C02M H02Z 120.4 . . ?
C02H C02M C035 119.1(4) . . ?
C035 C02M H02Z 120.4 . . ?
C02K C02N H02 109.5 . . ?
C02K C02N HB 109.5 . . ?
C02K C02N HC 109.5 . . ?
H02 C02N HB 109.5 . . ?
H02 C02N HC 109.5 . . ?
HB C02N HC 109.5 . . ?
C023 C02O H0AA 119.6 . . ?
C02T C02O C023 120.7(4) . . ?
C02T C02O H0AA 119.6 . . ?
C021 C02P H1AA 109.5 . . ?
C021 C02P HD 109.5 . . ?
C021 C02P HE 109.5 . . ?
H1AA C02P HD 109.5 . . ?
H1AA C02P HE 109.5 . . ?
HD C02P HE 109.5 . . ?
C01O C02Q H2AA 119.6 . . ?
C035 C02Q C01O 120.8(4) . . ?
C035 C02Q H2AA 119.6 . . ?
O018 C02R C02L 110.0(3) . . ?
O018 C02R H3AA 107.7 . . ?
O018 C02R C03A 110.1(3) . . ?
C02L C02R H3AA 107.7 . . ?
C03A C02R C02L 113.4(3) . . ?
C03A C02R H3AA 107.7 . . ?
C01W C02S H4AA 109.5 . . ?
C01W C02S HF 109.5 . . ?
C01W C02S HG 109.5 . . ?
H4AA C02S HF 109.5 . . ?
H4AA C02S HG 109.5 . . ?
HF C02S HG 109.5 . . ?
C02O C02T H5AA 120.2 . . ?
C02O C02T C032 119.6(4) . . ?
C032 C02T H5AA 120.2 . . ?
O012 C02U H6AA 110.1 . . ?
C2 C02U O012 117.3(7) . . ?
C2 C02U H6AA 110.1 . . ?
C3 C02U O012 109.6(6) . . ?
C3 C02U H6AA 110.1 . . ?
C3 C02U C2 99.3(8) . . ?
C024 C02V H7AA 119.9 . . ?
C032 C02V C024 120.2(4) . . ?
C032 C02V H7AA 119.9 . . ?
H1BA C02W HH 109.5 . . ?
H1BA C02W HI 109.5 . . ?
HH C02W HI 109.5 . . ?
C03F C02W H1BA 109.5 . . ?
C03F C02W HH 109.5 . . ?
C03F C02W HI 109.5 . . ?
C029 C02X H8AA 109.5 . . ?
C029 C02X HJ 109.5 . . ?
C029 C02X HK 109.5 . . ?
H8AA C02X HJ 109.5 . . ?
H8AA C02X HK 109.5 . . ?
HJ C02X HK 109.5 . . ?
C030 C02Y H9AA 120.2 . . ?
C030 C02Y C03B 119.6(4) . . ?
C03B C02Y H9AA 120.2 . . ?
C01R C02Z H0BA 119.5 . . ?
C01R C02Z C030 121.1(4) . . ?
C030 C02Z H0BA 119.5 . . ?
C02Y C030 C02Z 121.3(5) . . ?
C02Y C030 H030 119.3 . . ?
C02Z C030 H030 119.3 . . ?
O00Z C031 H031 107.7 . . ?
O00Z C031 C033 111.4(3) . . ?
O00Z C031 C037 111.9(3) . . ?
C033 C031 H031 107.7 . . ?
C037 C031 H031 107.7 . . ?
C037 C031 C033 110.4(4) . . ?
C02T C032 H032 119.8 . . ?
C02V C032 C02T 120.3(4) . . ?
C02V C032 H032 119.8 . . ?
C031 C033 H03A 109.5 . . ?
C031 C033 H03B 109.5 . . ?
C031 C033 H03C 109.5 . . ?
H03A C033 H03B 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?
C01R C034 H034 119.6 . . ?
C01R C034 C03B 120.8(4) . . ?
C03B C034 H034 119.6 . . ?
C02M C035 H035 120.1 . . ?
C02Q C035 C02M 119.8(4) . . ?
C02Q C035 H035 120.1 . . ?
C02F C036 H03D 109.5 . . ?
C02F C036 H03E 109.5 . . ?
C02F C036 H03F 109.5 . . ?
H03D C036 H03E 109.5 . . ?
H03D C036 H03F 109.5 . . ?
H03E C036 H03F 109.5 . . ?
C031 C037 H03G 109.5 . . ?
C031 C037 H03H 109.5 . . ?
C031 C037 H03I 109.5 . . ?
H03G C037 H03H 109.5 . . ?
H03G C037 H03I 109.5 . . ?
H03H C037 H03I 109.5 . . ?
C02F C038 H03J 109.5 . . ?
C02F C038 H03K 109.5 . . ?
C02F C038 H03L 109.5 . . ?
H03J C038 H03K 109.5 . . ?
H03J C038 H03L 109.5 . . ?
H03K C038 H03L 109.5 . . ?
C01V C039 H03M 109.5 . . ?
C01V C039 H03N 109.5 . . ?
C01V C039 H03O 109.5 . . ?
H03M C039 H03N 109.5 . . ?
H03M C039 H03O 109.5 . . ?
H03N C039 H03O 109.5 . . ?
C02R C03A H03P 109.5 . . ?
C02R C03A H03Q 109.5 . . ?
C02R C03A H03R 109.5 . . ?
H03P C03A H03Q 109.5 . . ?
H03P C03A H03R 109.5 . . ?
H03Q C03A H03R 109.5 . . ?
C02Y C03B C034 119.9(4) . . ?
C02Y C03B H03S 120.0 . . ?
C034 C03B H03S 120.0 . . ?
O01B C03C H03T 112.9 . . ?
O01B C03C C03K 108.3(6) . . ?
C03K C03C H03T 112.9 . . ?
C15 C03C O01B 111.0(6) . . ?
C15 C03C H03T 112.9 . . ?
C15 C03C C03K 98.0(8) . . ?
C02K C03D H03U 109.5 . . ?
C02K C03D H03V 109.5 . . ?
C02K C03D H03W 109.5 . . ?
H03U C03D H03V 109.5 . . ?
H03U C03D H03W 109.5 . . ?
H03V C03D H03W 109.5 . . ?
O01E C03E H03X 104.7 . . ?
O01E C03E C03H 109.4(4) . . ?
C03H C03E H03X 104.7 . . ?
C5 C03E O01E 112.0(5) . . ?
C5 C03E H03X 104.7 . . ?
C5 C03E C03H 119.9(7) . . ?
C02W C03F H03 108.2 . . ?
O03G C03F C02W 111.4(5) . . ?
O03G C03F H03 108.2 . . ?
O03G C03F C03I 115.8(7) . . ?
C03I C03F C02W 104.8(5) . . ?
C03I C03F H03 108.2 . . ?
C03F O03G H2BA 109.5 . . ?
C03E C03H H03Y 109.5 . . ?
C03E C03H HL 109.5 . . ?
C03E C03H HM 109.5 . . ?
H03Y C03H HL 109.5 . . ?
H03Y C03H HM 109.5 . . ?
HL C03H HM 109.5 . . ?
C03F C03I H3BA 109.5 . . ?
C03F C03I HN 109.5 . . ?
C03F C03I HO 109.5 . . ?
H3BA C03I HN 109.5 . . ?
H3BA C03I HO 109.5 . . ?
HN C03I HO 109.5 . . ?
C03C C03K H03Z 109.5 . . ?
C03C C03K HP 109.5 . . ?
C03C C03K HQ 109.5 . . ?
H03Z C03K HP 109.5 . . ?
H03Z C03K HQ 109.5 . . ?
HP C03K HQ 109.5 . . ?
C03C C15 H15A 109.5 . . ?
C03C C15 H15B 109.5 . . ?
C03C C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C03E C5 H5A 109.5 . . ?
C03E C5 H5B 109.5 . . ?
C03E C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C02U C2 H2A 109.5 . . ?
C02U C2 H2B 109.5 . . ?
C02U C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C02U C3 H3A 109.5 . . ?
C02U C3 H3B 109.5 . . ?
C02U C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 21.108
_oxdiff_exptl_absorpt_empirical_full_min 0.509
####################################################################### 
# 
# 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-136
_database_code_depnum_ccdc_archive 'CCDC 2064333'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-09-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H65 Co N2 O16 P3 S2 Ti3'
_chemical_formula_sum            'C46 H65 Co N2 O16 P3 S2 Ti3'
_chemical_formula_weight         1266.70
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7482(3)
_cell_length_b                   38.8651(9)
_cell_length_c                   13.8807(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.203(3)
_cell_angle_gamma                90
_cell_volume                     5774.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7539
_cell_measurement_temperature    294.72(10)
_cell_measurement_theta_max      67.2420
_cell_measurement_theta_min      4.5130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21510
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.274
_diffrn_reflns_theta_max         67.274
_diffrn_reflns_theta_min         3.393
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.72(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  16.00   1.00    1.88    --  -40.91  38.00 120.00   67
  2  ω    -96.00 -62.00   1.00    1.88    --  -40.91 125.00  60.00   34
  3  ω   -113.00 -15.00   1.00    1.88    --  -40.91 -57.00 150.00   98
  4  ω     27.00 103.00   1.00    7.50    --   93.88 -94.00 -90.00   76
  5  ω     32.00 174.00   1.00    7.50    --   93.88  15.00-120.00  142
  6  ω    111.00 163.00   1.00    7.50    --   93.88  45.00 -90.00   52
  7  ω    113.00 157.00   1.00    7.50    --   93.88 125.00   0.00   44
  8  ω    101.00 147.00   1.00    7.50    --   93.88 125.00  60.00   46
  9  ω     64.00 116.00   1.00    7.50    --   93.88 -45.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1221906000
_diffrn_orient_matrix_UB_12      -0.0040582000
_diffrn_orient_matrix_UB_13      0.0490006000
_diffrn_orient_matrix_UB_21      0.0759133000
_diffrn_orient_matrix_UB_22      -0.0084174000
_diffrn_orient_matrix_UB_23      0.0965910000
_diffrn_orient_matrix_UB_31      0.0038813000
_diffrn_orient_matrix_UB_32      0.0385137000
_diffrn_orient_matrix_UB_33      0.0263935000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6857
_reflns_number_total             10077
_reflns_odcompleteness_completeness 97.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         10077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      0.968
_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)+(0.0760P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1404
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01A(H01A), C01E(H01E), C01L(H01L), C01Q(H01W), C01U(H0AA), C01V(H1AA)
2.b Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C016(H016), C017(H017), C018(H018),
 C019(H019), C01B(H01B), C01C(H01C), C01D(H01D), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01N(H01P)
2.c Idealised Me refined as rotating group:
 C01M(H01M,H01N,H01O), C01O(H01Q,H01R,H01S), C01P(H01T,H01U,H01V), C01R(H01X,
 H01Y,H), C01S(H01Z,HA,HB), C01T(H01,HC,HD), C01W(H2AA,HE,HF), C01X(H3AA,HG,HH),
  C01Y(H4AA,HI,HJ), C01Z(H5AA,HK,HL), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F)
;
_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
Co01 Co 0.13795(7) 0.42055(2) 0.35849(5) 0.03309(17) Uani 1 1 d . . . . .
Ti02 Ti 0.39843(7) 0.37280(2) 0.20130(5) 0.03367(18) Uani 1 1 d . . . . .
Ti03 Ti 0.26608(8) 0.32209(2) 0.33205(6) 0.03548(19) Uani 1 1 d . . . . .
Ti04 Ti 0.47556(7) 0.37068(2) 0.42309(5) 0.03448(19) Uani 1 1 d . . . . .
P005 P 0.10463(10) 0.36999(3) 0.18661(8) 0.0332(2) Uani 1 1 d . . . . .
P006 P 0.41139(10) 0.44138(2) 0.32314(8) 0.0325(2) Uani 1 1 d . . . . .
P007 P 0.21674(11) 0.36582(3) 0.51464(8) 0.0358(3) Uani 1 1 d . . . . .
S008 S 0.08912(14) 0.49959(3) 0.26892(11) 0.0594(4) Uani 1 1 d . . . . .
S009 S 0.00590(16) 0.53962(3) 0.19571(11) 0.0633(4) Uani 1 1 d . . . . .
O00A O 0.3262(3) 0.37019(6) 0.32804(19) 0.0319(6) Uani 1 1 d . . . . .
O00B O 0.4134(3) 0.42269(7) 0.2260(2) 0.0350(6) Uani 1 1 d . . . . .
O00C O 0.1179(3) 0.33701(7) 0.2476(2) 0.0379(7) Uani 1 1 d . . . . .
O00D O 0.2260(3) 0.37822(7) 0.1411(2) 0.0350(6) Uani 1 1 d . . . . .
O00E O 0.0588(3) 0.40019(7) 0.2412(2) 0.0371(7) Uani 1 1 d . . . . .
O00F O 0.4860(3) 0.42096(7) 0.4040(2) 0.0365(7) Uani 1 1 d . . . . .
O00G O 0.3575(3) 0.37425(7) 0.5241(2) 0.0385(7) Uani 1 1 d . . . . .
O00H O 0.1383(3) 0.39646(7) 0.4812(2) 0.0406(7) Uani 1 1 d . . . . .
O00I O 0.1903(3) 0.33390(7) 0.4509(2) 0.0403(7) Uani 1 1 d . . . . .
O00J O 0.3635(3) 0.32177(7) 0.2145(2) 0.0427(7) Uani 1 1 d . . . . .
O00K O 0.2821(3) 0.44957(7) 0.3502(2) 0.0385(7) Uani 1 1 d . . . . .
O00L O 0.4326(3) 0.31984(7) 0.4123(2) 0.0431(8) Uani 1 1 d . . . . .
O00M O 0.5511(3) 0.36607(7) 0.2952(2) 0.0410(7) Uani 1 1 d . . . . .
O00N O 0.4647(3) 0.37321(8) 0.0902(2) 0.0478(8) Uani 1 1 d . . . . .
O00O O 0.6103(3) 0.36660(8) 0.5060(2) 0.0484(8) Uani 1 1 d . . . . .
O00P O 0.2161(4) 0.27842(7) 0.3316(3) 0.0544(9) Uani 1 1 d . . . . .
N00Q N -0.0030(4) 0.45580(9) 0.3881(3) 0.0389(8) Uani 1 1 d . . . . .
C00R C 0.4853(4) 0.48212(10) 0.3089(3) 0.0371(10) Uani 1 1 d . . . . .
C00S C -0.0117(4) 0.36097(10) 0.0878(3) 0.0365(10) Uani 1 1 d . . . . .
C00T C 0.1732(5) 0.35426(11) 0.6322(3) 0.0426(11) Uani 1 1 d . . . . .
N00U N -0.1410(5) 0.54522(12) 0.0414(4) 0.0703(14) Uani 1 1 d . . . . .
C00V C -0.0213(4) 0.48748(12) 0.3521(3) 0.0425(11) Uani 1 1 d . . . . .
C00W C 0.4686(5) 0.50855(11) 0.3748(4) 0.0445(11) Uani 1 1 d . . . . .
H00W H 0.4218 0.5045 0.4267 0.053 Uiso 1 1 calc R . . . .
C00X C 0.5542(5) 0.48920(12) 0.2318(4) 0.0511(12) Uani 1 1 d . . . . .
H00X H 0.5677 0.4719 0.1875 0.061 Uiso 1 1 calc R . . . .
C00Y C -0.0414(5) 0.38537(12) 0.0184(4) 0.0474(12) Uani 1 1 d . . . . .
H00Y H -0.0019 0.4067 0.0229 0.057 Uiso 1 1 calc R . . . .
C00Z C -0.1130(5) 0.50873(13) 0.3800(4) 0.0589(14) Uani 1 1 d . . . . .
H00Z H -0.1214 0.5309 0.3553 0.071 Uiso 1 1 calc R . . . .
C010 C 0.1596(5) 0.37907(12) 0.7011(4) 0.0509(12) Uani 1 1 d . . . . .
H010 H 0.1723 0.4021 0.6861 0.061 Uiso 1 1 calc R . . . .
C011 C 0.5204(6) 0.54058(12) 0.3639(4) 0.0558(14) Uani 1 1 d . . . . .
H011 H 0.5109 0.5578 0.4093 0.067 Uiso 1 1 calc R . . . .
C012 C -0.1292(5) 0.37879(14) -0.0579(4) 0.0567(14) Uani 1 1 d . . . . .
H012 H -0.1491 0.3957 -0.1040 0.068 Uiso 1 1 calc R . . . .
C013 C -0.0807(5) 0.44500(13) 0.4516(4) 0.0556(13) Uani 1 1 d . . . . .
H013 H -0.0691 0.4230 0.4776 0.067 Uiso 1 1 calc R . . . .
C014 C -0.1765(5) 0.46452(14) 0.4806(4) 0.0614(15) Uani 1 1 d . . . . .
H014 H -0.2296 0.4558 0.5238 0.074 Uiso 1 1 calc R . . . .
C015 C -0.0939(5) 0.52088(13) 0.1009(4) 0.0557(14) Uani 1 1 d . . . . .
C016 C -0.0708(5) 0.32933(12) 0.0803(4) 0.0579(14) Uani 1 1 d . . . . .
H016 H -0.0510 0.3124 0.1266 0.070 Uiso 1 1 calc R . . . .
C017 C -0.1923(5) 0.49709(15) 0.4445(4) 0.0644(15) Uani 1 1 d . . . . .
H017 H -0.2559 0.5111 0.4635 0.077 Uiso 1 1 calc R . . . .
C018 C 0.5871(5) 0.54703(13) 0.2846(5) 0.0617(15) Uani 1 1 d . . . . .
H018 H 0.6207 0.5688 0.2761 0.074 Uiso 1 1 calc R . . . .
C019 C 0.1275(6) 0.37046(15) 0.7924(4) 0.0648(15) Uani 1 1 d . . . . .
H019 H 0.1184 0.3876 0.8379 0.078 Uiso 1 1 calc R . . . .
C01A C 0.4926(6) 0.29191(12) 0.4680(4) 0.0647(17) Uani 1 1 d . . . . .
H01A H 0.5722 0.3006 0.4988 0.078 Uiso 1 1 calc R . . . .
C01B C 0.6035(6) 0.52189(14) 0.2198(4) 0.0610(14) Uani 1 1 d . . . . .
H01B H 0.6479 0.5264 0.1668 0.073 Uiso 1 1 calc R . . . .
C01C C -0.1873(5) 0.34733(14) -0.0663(4) 0.0617(15) Uani 1 1 d . . . . .
H01C H -0.2449 0.3427 -0.1188 0.074 Uiso 1 1 calc R . . . .
C01D C -0.1201(6) 0.48629(14) 0.0896(4) 0.0660(16) Uani 1 1 d . . . . .
H01D H -0.0844 0.4701 0.1330 0.079 Uiso 1 1 calc R . . . .
C01E C 0.3752(6) 0.29340(13) 0.1488(4) 0.0659(16) Uani 1 1 d . . . . .
H01E H 0.3588 0.2728 0.1865 0.079 Uiso 1 1 calc R . . . .
C01F C 0.1092(7) 0.33699(16) 0.8156(5) 0.0735(18) Uani 1 1 d . . . . .
H01F H 0.0888 0.3311 0.8772 0.088 Uiso 1 1 calc R . . . .
C01G C -0.1595(6) 0.32286(15) 0.0036(5) 0.0720(18) Uani 1 1 d . . . . .
H01G H -0.2004 0.3018 -0.0005 0.086 Uiso 1 1 calc R . . . .
C01H C 0.1530(8) 0.32039(13) 0.6566(5) 0.080(2) Uani 1 1 d . . . . .
H01H H 0.1611 0.3031 0.6114 0.096 Uiso 1 1 calc R . . . .
C01I C -0.1998(8) 0.47675(19) 0.0129(6) 0.087(2) Uani 1 1 d . . . . .
H01I H -0.2204 0.4537 0.0033 0.104 Uiso 1 1 calc R . . . .
C01J C -0.2175(7) 0.5345(2) -0.0352(5) 0.084(2) Uani 1 1 d . . . . .
H01J H -0.2491 0.5509 -0.0795 0.101 Uiso 1 1 calc R . . . .
C01K C -0.2507(8) 0.5015(2) -0.0513(6) 0.093(2) Uani 1 1 d . . . . .
H01K H -0.3061 0.4955 -0.1039 0.111 Uiso 1 1 calc R . . . .
C01L C 0.6815(6) 0.36894(19) 0.2782(6) 0.094(2) Uani 1 1 d . . . . .
H01L H 0.6673 0.3615 0.2106 0.112 Uiso 1 1 calc R . . . .
C01M C 0.4170(8) 0.28034(16) 0.5453(5) 0.093(2) Uani 1 1 d . . . . .
H01M H 0.3952 0.2998 0.5829 0.140 Uiso 1 1 calc GR . . . .
H01N H 0.4643 0.2642 0.5864 0.140 Uiso 1 1 calc GR . . . .
H01O H 0.3423 0.2694 0.5171 0.140 Uiso 1 1 calc GR . . . .
C01N C 0.1210(9) 0.31212(17) 0.7476(6) 0.100(3) Uani 1 1 d . . . . .
H01P H 0.1073 0.2892 0.7630 0.119 Uiso 1 1 calc R . . . .
C01O C 0.5218(8) 0.26305(16) 0.3999(6) 0.102(3) Uani 1 1 d . . . . .
H01Q H 0.4467 0.2562 0.3621 0.153 Uiso 1 1 calc GR . . . .
H01R H 0.5553 0.2438 0.4369 0.153 Uiso 1 1 calc GR . . . .
H01S H 0.5819 0.2709 0.3578 0.153 Uiso 1 1 calc GR . . . .
C01P C 0.2751(8) 0.29375(18) 0.0689(5) 0.095(2) Uani 1 1 d . . . . .
H01T H 0.1959 0.2903 0.0944 0.142 Uiso 1 1 calc GR . . . .
H01U H 0.2892 0.2756 0.0242 0.142 Uiso 1 1 calc GR . . . .
H01V H 0.2751 0.3155 0.0362 0.142 Uiso 1 1 calc GR . . . .
C01Q C 0.4929(13) 0.3825(2) -0.0018(5) 0.136(4) Uani 1 1 d . . . . .
H01W H 0.5787 0.3738 0.0038 0.163 Uiso 1 1 calc R . . . .
C01R C 0.5054(9) 0.2891(2) 0.1236(7) 0.117(3) Uani 1 1 d . . . . .
H01X H 0.5265 0.3078 0.0829 0.175 Uiso 1 1 calc GR . . . .
H01Y H 0.5127 0.2678 0.0899 0.175 Uiso 1 1 calc GR . . . .
H H 0.5612 0.2890 0.1817 0.175 Uiso 1 1 calc GR . . . .
C01S C 0.1466(11) 0.22278(17) 0.2819(8) 0.147(5) Uani 1 1 d . . . . .
H01Z H 0.1261 0.2261 0.2138 0.220 Uiso 1 1 calc GR . . . .
HA H 0.0959 0.2046 0.3044 0.220 Uiso 1 1 calc GR . . . .
HB H 0.2332 0.2167 0.2937 0.220 Uiso 1 1 calc GR . . . .
C01T C 0.7533(8) 0.3392(2) 0.3073(8) 0.137(4) Uani 1 1 d . . . . .
H01 H 0.7590 0.3371 0.3764 0.206 Uiso 1 1 calc GR . . . .
HC H 0.8357 0.3414 0.2864 0.206 Uiso 1 1 calc GR . . . .
HD H 0.7136 0.3191 0.2785 0.206 Uiso 1 1 calc GR . . . .
C01U C 0.6901(8) 0.3660(3) 0.5901(6) 0.139(4) Uani 1 1 d . . . . .
H0AA H 0.7177 0.3898 0.5818 0.167 Uiso 1 1 calc R . . . .
C01V C 0.1238(11) 0.2538(2) 0.3322(11) 0.167(6) Uani 1 1 d . . . . .
H1AA H 0.1534 0.2447 0.3960 0.201 Uiso 1 1 calc R . . . .
C01W C 0.5231(13) 0.4174(2) -0.0122(7) 0.148(5) Uani 1 1 d . . . . .
H2AA H 0.4487 0.4311 -0.0123 0.222 Uiso 1 1 calc GR . . . .
HE H 0.5597 0.4207 -0.0722 0.222 Uiso 1 1 calc GR . . . .
HF H 0.5817 0.4244 0.0406 0.222 Uiso 1 1 calc GR . . . .
C01X C 0.7237(8) 0.4007(2) 0.2549(10) 0.161(5) Uani 1 1 d . . . . .
H3AA H 0.6650 0.4111 0.2075 0.241 Uiso 1 1 calc GR . . . .
HG H 0.8032 0.3984 0.2290 0.241 Uiso 1 1 calc GR . . . .
HH H 0.7327 0.4148 0.3119 0.241 Uiso 1 1 calc GR . . . .
C01Y C 0.4488(13) 0.3624(3) -0.0779(6) 0.183(6) Uani 1 1 d . . . . .
H4AA H 0.4566 0.3386 -0.0598 0.275 Uiso 1 1 calc GR . . . .
HI H 0.4963 0.3667 -0.1320 0.275 Uiso 1 1 calc GR . . . .
HJ H 0.3625 0.3677 -0.0956 0.275 Uiso 1 1 calc GR . . . .
C01Z C 0.6353(15) 0.3736(3) 0.6752(6) 0.212(8) Uani 1 1 d . . . . .
H5AA H 0.6299 0.3981 0.6827 0.319 Uiso 1 1 calc GR . . . .
HK H 0.6853 0.3640 0.7295 0.319 Uiso 1 1 calc GR . . . .
HL H 0.5530 0.3638 0.6719 0.319 Uiso 1 1 calc GR . . . .
C020 C 0.0077(11) 0.2640(3) 0.3597(10) 0.170(5) Uani 1 1 d . . . . .
H02A H 0.0107 0.2648 0.4290 0.255 Uiso 1 1 calc GR . . . .
H02B H -0.0550 0.2479 0.3353 0.255 Uiso 1 1 calc GR . . . .
H02C H -0.0125 0.2864 0.3337 0.255 Uiso 1 1 calc GR . . . .
C021 C 0.8070(9) 0.3528(5) 0.5839(9) 0.230(8) Uani 1 1 d . . . . .
H02D H 0.8102 0.3297 0.6082 0.345 Uiso 1 1 calc GR . . . .
H02E H 0.8673 0.3667 0.6215 0.345 Uiso 1 1 calc GR . . . .
H02F H 0.8256 0.3528 0.5175 0.345 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O00E 1.937(3) . ?
Co01 O00H 1.943(3) . ?
Co01 O00K 1.929(3) . ?
Co01 N00Q 2.111(4) . ?
Ti02 Ti03 3.1098(11) . ?
Ti02 Ti04 3.1160(11) . ?
Ti02 O00A 1.989(3) . ?
Ti02 O00B 1.973(3) . ?
Ti02 O00D 1.974(3) . ?
Ti02 O00J 2.030(3) . ?
Ti02 O00M 2.018(3) . ?
Ti02 O00N 1.757(3) . ?
Ti03 Ti04 3.1171(11) . ?
Ti03 O00A 1.980(3) . ?
Ti03 O00C 1.978(3) . ?
Ti03 O00I 1.959(3) . ?
Ti03 O00J 2.017(3) . ?
Ti03 O00L 2.022(3) . ?
Ti03 O00P 1.780(3) . ?
Ti04 O00A 1.983(3) . ?
Ti04 O00F 1.977(3) . ?
Ti04 O00G 1.979(3) . ?
Ti04 O00L 2.031(3) . ?
Ti04 O00M 2.025(3) . ?
Ti04 O00O 1.773(3) . ?
P005 O00C 1.535(3) . ?
P005 O00D 1.534(3) . ?
P005 O00E 1.504(3) . ?
P005 C00S 1.805(4) . ?
P006 O00B 1.534(3) . ?
P006 O00F 1.539(3) . ?
P006 O00K 1.506(3) . ?
P006 C00R 1.791(4) . ?
P007 O00G 1.542(3) . ?
P007 O00H 1.507(3) . ?
P007 O00I 1.535(3) . ?
P007 C00T 1.796(5) . ?
S008 S009 2.0220(18) . ?
S008 C00V 1.792(5) . ?
S009 C015 1.777(6) . ?
O00J C01E 1.443(5) . ?
O00L C01A 1.450(5) . ?
O00M C01L 1.446(7) . ?
O00N C01Q 1.387(8) . ?
O00O C01U 1.385(7) . ?
O00P C01V 1.380(9) . ?
N00Q C00V 1.337(5) . ?
N00Q C013 1.336(6) . ?
C00R C00W 1.398(6) . ?
C00R C00X 1.383(7) . ?
C00S C00Y 1.369(6) . ?
C00S C016 1.383(6) . ?
C00T C010 1.375(7) . ?
C00T C01H 1.381(7) . ?
N00U C015 1.326(6) . ?
N00U C01J 1.349(9) . ?
C00V C00Z 1.369(7) . ?
C00W H00W 0.9300 . ?
C00W C011 1.378(7) . ?
C00X H00X 0.9300 . ?
C00X C01B 1.392(7) . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.377(7) . ?
C00Z H00Z 0.9300 . ?
C00Z C017 1.367(8) . ?
C010 H010 0.9300 . ?
C010 C019 1.385(7) . ?
C011 H011 0.9300 . ?
C011 C018 1.390(8) . ?
C012 H012 0.9300 . ?
C012 C01C 1.373(8) . ?
C013 H013 0.9300 . ?
C013 C014 1.368(7) . ?
C014 H014 0.9300 . ?
C014 C017 1.366(8) . ?
C015 C01D 1.380(8) . ?
C016 H016 0.9300 . ?
C016 C01G 1.385(8) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01B 1.351(8) . ?
C019 H019 0.9300 . ?
C019 C01F 1.359(8) . ?
C01A H01A 0.9800 . ?
C01A C01M 1.474(10) . ?
C01A C01O 1.518(8) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01G 1.373(8) . ?
C01D H01D 0.9300 . ?
C01D C01I 1.356(10) . ?
C01E H01E 0.9800 . ?
C01E C01P 1.474(9) . ?
C01E C01R 1.482(11) . ?
C01F H01F 0.9300 . ?
C01F C01N 1.365(9) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01N 1.376(8) . ?
C01I H01I 0.9300 . ?
C01I C01K 1.391(10) . ?
C01J H01J 0.9300 . ?
C01J C01K 1.342(10) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9800 . ?
C01L C01T 1.428(9) . ?
C01L C01X 1.363(10) . ?
C01M H01M 0.9600 . ?
C01M H01N 0.9600 . ?
C01M H01O 0.9600 . ?
C01N H01P 0.9300 . ?
C01O H01Q 0.9600 . ?
C01O H01R 0.9600 . ?
C01O H01S 0.9600 . ?
C01P H01T 0.9600 . ?
C01P H01U 0.9600 . ?
C01P H01V 0.9600 . ?
C01Q H01W 0.9800 . ?
C01Q C01W 1.405(11) . ?
C01Q C01Y 1.365(11) . ?
C01R H01X 0.9600 . ?
C01R H01Y 0.9600 . ?
C01R H 0.9600 . ?
C01S H01Z 0.9600 . ?
C01S HA 0.9600 . ?
C01S HB 0.9600 . ?
C01S C01V 1.424(11) . ?
C01T H01 0.9600 . ?
C01T HC 0.9600 . ?
C01T HD 0.9600 . ?
C01U H0AA 0.9800 . ?
C01U C01Z 1.398(14) . ?
C01U C021 1.367(14) . ?
C01V H1AA 0.9800 . ?
C01V C020 1.395(14) . ?
C01W H2AA 0.9600 . ?
C01W HE 0.9600 . ?
C01W HF 0.9600 . ?
C01X H3AA 0.9600 . ?
C01X HG 0.9600 . ?
C01X HH 0.9600 . ?
C01Y H4AA 0.9600 . ?
C01Y HI 0.9600 . ?
C01Y HJ 0.9600 . ?
C01Z H5AA 0.9600 . ?
C01Z HK 0.9600 . ?
C01Z HL 0.9600 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C021 H02F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00E Co01 O00H 120.39(13) . . ?
O00E Co01 N00Q 99.25(14) . . ?
O00H Co01 N00Q 94.95(13) . . ?
O00K Co01 O00E 118.87(13) . . ?
O00K Co01 O00H 113.35(13) . . ?
O00K Co01 N00Q 103.12(13) . . ?
Ti03 Ti02 Ti04 60.09(2) . . ?
O00A Ti02 Ti03 38.33(7) . . ?
O00A Ti02 Ti04 38.27(8) . . ?
O00A Ti02 O00J 77.30(11) . . ?
O00A Ti02 O00M 77.39(12) . . ?
O00B Ti02 Ti03 123.78(9) . . ?
O00B Ti02 Ti04 81.04(8) . . ?
O00B Ti02 O00A 85.92(11) . . ?
O00B Ti02 O00D 91.58(12) . . ?
O00B Ti02 O00J 163.22(12) . . ?
O00B Ti02 O00M 88.07(12) . . ?
O00D Ti02 Ti03 81.54(8) . . ?
O00D Ti02 Ti04 125.20(9) . . ?
O00D Ti02 O00A 87.30(12) . . ?
O00D Ti02 O00J 88.16(12) . . ?
O00D Ti02 O00M 164.67(13) . . ?
O00J Ti02 Ti03 39.65(9) . . ?
O00J Ti02 Ti04 85.41(9) . . ?
O00M Ti02 Ti03 85.92(9) . . ?
O00M Ti02 Ti04 39.68(9) . . ?
O00M Ti02 O00J 87.79(12) . . ?
O00N Ti02 Ti03 139.59(11) . . ?
O00N Ti02 Ti04 140.81(12) . . ?
O00N Ti02 O00A 177.42(13) . . ?
O00N Ti02 O00B 96.34(14) . . ?
O00N Ti02 O00D 93.86(14) . . ?
O00N Ti02 O00J 100.42(14) . . ?
O00N Ti02 O00M 101.41(15) . . ?
Ti02 Ti03 Ti04 60.05(2) . . ?
O00A Ti03 Ti02 38.52(8) . . ?
O00A Ti03 Ti04 38.19(8) . . ?
O00A Ti03 O00J 77.80(11) . . ?
O00A Ti03 O00L 77.38(11) . . ?
O00C Ti03 Ti02 81.64(9) . . ?
O00C Ti03 Ti04 125.18(8) . . ?
O00C Ti03 O00A 87.35(11) . . ?
O00C Ti03 O00J 88.36(13) . . ?
O00C Ti03 O00L 164.67(12) . . ?
O00I Ti03 Ti02 126.15(8) . . ?
O00I Ti03 Ti04 81.76(9) . . ?
O00I Ti03 O00A 87.94(11) . . ?
O00I Ti03 O00C 93.25(13) . . ?
O00I Ti03 O00J 165.56(12) . . ?
O00I Ti03 O00L 87.74(13) . . ?
O00J Ti03 Ti02 39.95(8) . . ?
O00J Ti03 Ti04 85.59(9) . . ?
O00J Ti03 O00L 86.99(13) . . ?
O00L Ti03 Ti02 85.43(9) . . ?
O00L Ti03 Ti04 39.85(8) . . ?
O00P Ti03 Ti02 139.13(12) . . ?
O00P Ti03 Ti04 141.79(12) . . ?
O00P Ti03 O00A 177.55(16) . . ?
O00P Ti03 O00C 92.92(14) . . ?
O00P Ti03 O00I 94.47(15) . . ?
O00P Ti03 O00J 99.78(15) . . ?
O00P Ti03 O00L 102.27(15) . . ?
Ti02 Ti04 Ti03 59.86(2) . . ?
O00A Ti04 Ti02 38.40(8) . . ?
O00A Ti04 Ti03 38.12(8) . . ?
O00A Ti04 O00L 77.11(11) . . ?
O00A Ti04 O00M 77.35(12) . . ?
O00F Ti04 Ti02 81.65(9) . . ?
O00F Ti04 Ti03 126.32(9) . . ?
O00F Ti04 O00A 88.43(11) . . ?
O00F Ti04 O00G 94.19(12) . . ?
O00F Ti04 O00L 165.24(12) . . ?
O00F Ti04 O00M 86.45(12) . . ?
O00G Ti04 Ti02 124.60(9) . . ?
O00G Ti04 Ti03 81.02(9) . . ?
O00G Ti04 O00A 86.55(12) . . ?
O00G Ti04 O00L 87.94(12) . . ?
O00G Ti04 O00M 163.87(13) . . ?
O00L Ti04 Ti02 85.12(9) . . ?
O00L Ti04 Ti03 39.64(9) . . ?
O00M Ti04 Ti02 39.52(9) . . ?
O00M Ti04 Ti03 85.62(9) . . ?
O00M Ti04 O00L 87.50(13) . . ?
O00O Ti04 Ti02 140.53(12) . . ?
O00O Ti04 Ti03 136.58(11) . . ?
O00O Ti04 O00A 174.24(14) . . ?
O00O Ti04 O00F 97.03(14) . . ?
O00O Ti04 O00G 94.87(14) . . ?
O00O Ti04 O00L 97.34(14) . . ?
O00O Ti04 O00M 101.06(15) . . ?
O00C P005 C00S 106.25(18) . . ?
O00D P005 O00C 111.17(17) . . ?
O00D P005 C00S 106.52(18) . . ?
O00E P005 O00C 113.09(17) . . ?
O00E P005 O00D 111.99(16) . . ?
O00E P005 C00S 107.35(18) . . ?
O00B P006 O00F 110.43(16) . . ?
O00B P006 C00R 106.25(19) . . ?
O00F P006 C00R 109.23(19) . . ?
O00K P006 O00B 113.99(17) . . ?
O00K P006 O00F 111.00(17) . . ?
O00K P006 C00R 105.63(18) . . ?
O00G P007 C00T 108.1(2) . . ?
O00H P007 O00G 112.05(16) . . ?
O00H P007 O00I 113.07(18) . . ?
O00H P007 C00T 107.0(2) . . ?
O00I P007 O00G 110.43(17) . . ?
O00I P007 C00T 105.78(19) . . ?
C00V S008 S009 103.73(16) . . ?
C015 S009 S008 105.47(17) . . ?
Ti03 O00A Ti02 103.15(12) . . ?
Ti03 O00A Ti04 103.69(12) . . ?
Ti04 O00A Ti02 103.33(13) . . ?
P006 O00B Ti02 127.64(17) . . ?
P005 O00C Ti03 126.94(18) . . ?
P005 O00D Ti02 127.21(17) . . ?
P005 O00E Co01 127.10(18) . . ?
P006 O00F Ti04 125.12(17) . . ?
P007 O00G Ti04 127.73(17) . . ?
P007 O00H Co01 127.38(18) . . ?
P007 O00I Ti03 127.27(18) . . ?
Ti03 O00J Ti02 100.40(12) . . ?
C01E O00J Ti02 131.4(3) . . ?
C01E O00J Ti03 126.7(3) . . ?
P006 O00K Co01 130.98(17) . . ?
Ti03 O00L Ti04 100.52(12) . . ?
C01A O00L Ti03 130.9(3) . . ?
C01A O00L Ti04 127.0(3) . . ?
Ti02 O00M Ti04 100.81(14) . . ?
C01L O00M Ti02 128.9(4) . . ?
C01L O00M Ti04 127.4(4) . . ?
C01Q O00N Ti02 161.9(5) . . ?
C01U O00O Ti04 162.8(5) . . ?
C01V O00P Ti03 151.5(5) . . ?
C00V N00Q Co01 127.5(3) . . ?
C013 N00Q Co01 115.3(3) . . ?
C013 N00Q C00V 117.2(4) . . ?
C00W C00R P006 119.5(4) . . ?
C00X C00R P006 122.4(4) . . ?
C00X C00R C00W 118.0(4) . . ?
C00Y C00S P005 120.1(3) . . ?
C00Y C00S C016 119.1(4) . . ?
C016 C00S P005 120.8(4) . . ?
C010 C00T P007 120.6(3) . . ?
C010 C00T C01H 118.0(4) . . ?
C01H C00T P007 121.4(4) . . ?
C015 N00U C01J 116.1(6) . . ?
N00Q C00V S008 113.6(3) . . ?
N00Q C00V C00Z 122.3(4) . . ?
C00Z C00V S008 124.1(4) . . ?
C00R C00W H00W 119.5 . . ?
C011 C00W C00R 121.0(5) . . ?
C011 C00W H00W 119.5 . . ?
C00R C00X H00X 119.7 . . ?
C00R C00X C01B 120.7(5) . . ?
C01B C00X H00X 119.7 . . ?
C00S C00Y H00Y 119.6 . . ?
C00S C00Y C012 120.8(4) . . ?
C012 C00Y H00Y 119.6 . . ?
C00V C00Z H00Z 120.2 . . ?
C017 C00Z C00V 119.6(5) . . ?
C017 C00Z H00Z 120.2 . . ?
C00T C010 H010 119.4 . . ?
C00T C010 C019 121.2(5) . . ?
C019 C010 H010 119.4 . . ?
C00W C011 H011 120.3 . . ?
C00W C011 C018 119.5(5) . . ?
C018 C011 H011 120.3 . . ?
C00Y C012 H012 119.8 . . ?
C01C C012 C00Y 120.4(5) . . ?
C01C C012 H012 119.8 . . ?
N00Q C013 H013 118.3 . . ?
N00Q C013 C014 123.5(5) . . ?
C014 C013 H013 118.3 . . ?
C013 C014 H014 120.7 . . ?
C017 C014 C013 118.6(5) . . ?
C017 C014 H014 120.7 . . ?
N00U C015 S009 109.9(4) . . ?
N00U C015 C01D 124.2(6) . . ?
C01D C015 S009 126.0(4) . . ?
C00S C016 H016 120.1 . . ?
C00S C016 C01G 119.9(5) . . ?
C01G C016 H016 120.1 . . ?
C00Z C017 H017 120.6 . . ?
C014 C017 C00Z 118.8(5) . . ?
C014 C017 H017 120.6 . . ?
C011 C018 H018 119.8 . . ?
C01B C018 C011 120.3(5) . . ?
C01B C018 H018 119.8 . . ?
C010 C019 H019 119.9 . . ?
C01F C019 C010 120.1(5) . . ?
C01F C019 H019 119.9 . . ?
O00L C01A H01A 107.7 . . ?
O00L C01A C01M 111.6(5) . . ?
O00L C01A C01O 109.2(5) . . ?
C01M C01A H01A 107.7 . . ?
C01M C01A C01O 112.7(6) . . ?
C01O C01A H01A 107.7 . . ?
C00X C01B H01B 119.8 . . ?
C018 C01B C00X 120.5(5) . . ?
C018 C01B H01B 119.8 . . ?
C012 C01C H01C 120.4 . . ?
C01G C01C C012 119.2(5) . . ?
C01G C01C H01C 120.4 . . ?
C015 C01D H01D 121.2 . . ?
C01I C01D C015 117.6(6) . . ?
C01I C01D H01D 121.2 . . ?
O00J C01E H01E 104.8 . . ?
O00J C01E C01P 111.6(5) . . ?
O00J C01E C01R 111.9(5) . . ?
C01P C01E H01E 104.8 . . ?
C01P C01E C01R 117.6(6) . . ?
C01R C01E H01E 104.8 . . ?
C019 C01F H01F 120.4 . . ?
C019 C01F C01N 119.3(5) . . ?
C01N C01F H01F 120.4 . . ?
C016 C01G H01G 119.7 . . ?
C01C C01G C016 120.5(5) . . ?
C01C C01G H01G 119.7 . . ?
C00T C01H H01H 119.8 . . ?
C01N C01H C00T 120.4(6) . . ?
C01N C01H H01H 119.8 . . ?
C01D C01I H01I 120.1 . . ?
C01D C01I C01K 119.8(7) . . ?
C01K C01I H01I 120.1 . . ?
N00U C01J H01J 117.9 . . ?
C01K C01J N00U 124.1(7) . . ?
C01K C01J H01J 117.9 . . ?
C01I C01K H01K 121.0 . . ?
C01J C01K C01I 118.0(8) . . ?
C01J C01K H01K 121.0 . . ?
O00M C01L H01L 93.7 . . ?
C01T C01L O00M 113.5(6) . . ?
C01T C01L H01L 93.7 . . ?
C01X C01L O00M 117.2(6) . . ?
C01X C01L H01L 93.7 . . ?
C01X C01L C01T 128.0(7) . . ?
C01A C01M H01M 109.5 . . ?
C01A C01M H01N 109.5 . . ?
C01A C01M H01O 109.5 . . ?
H01M C01M H01N 109.5 . . ?
H01M C01M H01O 109.5 . . ?
H01N C01M H01O 109.5 . . ?
C01F C01N C01H 121.1(6) . . ?
C01F C01N H01P 119.5 . . ?
C01H C01N H01P 119.5 . . ?
C01A C01O H01Q 109.5 . . ?
C01A C01O H01R 109.5 . . ?
C01A C01O H01S 109.5 . . ?
H01Q C01O H01R 109.5 . . ?
H01Q C01O H01S 109.5 . . ?
H01R C01O H01S 109.5 . . ?
C01E C01P H01T 109.5 . . ?
C01E C01P H01U 109.5 . . ?
C01E C01P H01V 109.5 . . ?
H01T C01P H01U 109.5 . . ?
H01T C01P H01V 109.5 . . ?
H01U C01P H01V 109.5 . . ?
O00N C01Q H01W 96.8 . . ?
O00N C01Q C01W 114.8(7) . . ?
C01W C01Q H01W 96.8 . . ?
C01Y C01Q O00N 118.3(8) . . ?
C01Y C01Q H01W 96.8 . . ?
C01Y C01Q C01W 122.7(9) . . ?
C01E C01R H01X 109.5 . . ?
C01E C01R H01Y 109.5 . . ?
C01E C01R H 109.5 . . ?
H01X C01R H01Y 109.5 . . ?
H01X C01R H 109.5 . . ?
H01Y C01R H 109.5 . . ?
H01Z C01S HA 109.5 . . ?
H01Z C01S HB 109.5 . . ?
HA C01S HB 109.5 . . ?
C01V C01S H01Z 109.5 . . ?
C01V C01S HA 109.5 . . ?
C01V C01S HB 109.5 . . ?
C01L C01T H01 109.5 . . ?
C01L C01T HC 109.5 . . ?
C01L C01T HD 109.5 . . ?
H01 C01T HC 109.5 . . ?
H01 C01T HD 109.5 . . ?
HC C01T HD 109.5 . . ?
O00O C01U H0AA 93.3 . . ?
O00O C01U C01Z 115.6(8) . . ?
C01Z C01U H0AA 93.3 . . ?
C021 C01U O00O 117.1(9) . . ?
C021 C01U H0AA 93.3 . . ?
C021 C01U C01Z 126.3(8) . . ?
O00P C01V C01S 115.4(9) . . ?
O00P C01V H1AA 94.6 . . ?
O00P C01V C020 117.7(7) . . ?
C01S C01V H1AA 94.6 . . ?
C020 C01V C01S 125.0(10) . . ?
C020 C01V H1AA 94.6 . . ?
C01Q C01W H2AA 109.5 . . ?
C01Q C01W HE 109.5 . . ?
C01Q C01W HF 109.5 . . ?
H2AA C01W HE 109.5 . . ?
H2AA C01W HF 109.5 . . ?
HE C01W HF 109.5 . . ?
C01L C01X H3AA 109.5 . . ?
C01L C01X HG 109.5 . . ?
C01L C01X HH 109.5 . . ?
H3AA C01X HG 109.5 . . ?
H3AA C01X HH 109.5 . . ?
HG C01X HH 109.5 . . ?
C01Q C01Y H4AA 109.5 . . ?
C01Q C01Y HI 109.5 . . ?
C01Q C01Y HJ 109.5 . . ?
H4AA C01Y HI 109.5 . . ?
H4AA C01Y HJ 109.5 . . ?
HI C01Y HJ 109.5 . . ?
C01U C01Z H5AA 109.5 . . ?
C01U C01Z HK 109.5 . . ?
C01U C01Z HL 109.5 . . ?
H5AA C01Z HK 109.5 . . ?
H5AA C01Z HL 109.5 . . ?
HK C01Z HL 109.5 . . ?
C01V C020 H02A 109.5 . . ?
C01V C020 H02B 109.5 . . ?
C01V C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01U C021 H02D 109.5 . . ?
C01U C021 H02E 109.5 . . ?
C01U C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 7.578
_oxdiff_exptl_absorpt_empirical_full_min 0.496
####################################################################### 
# 
# 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-137
_database_code_depnum_ccdc_archive 'CCDC 2064334'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2018-01-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H67 Co N2 O16 P3 Ti3'
_chemical_formula_sum            'C43 H67 Co N2 O16 P3 Ti3'
_chemical_formula_weight         1163.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   20.6404(8)
_cell_length_b                   20.9869(8)
_cell_length_c                   28.6378(11)
_cell_angle_alpha                85.519(3)
_cell_angle_beta                 70.770(4)
_cell_angle_gamma                80.672(3)
_cell_volume                     11554.1(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14805
_cell_measurement_temperature    291.91(10)
_cell_measurement_theta_max      24.2500
_cell_measurement_theta_min      3.5890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4840
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            90677
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.247
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.91(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_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     -4.00  84.00   1.00   10.00    --   14.43  38.00 -30.00   88
  2  ω    -18.00  25.00   1.00   10.00    --  -13.41 -99.00 -30.00   43
  3  ω    -19.00   6.00   1.00   10.00    --  -13.41 -99.00  30.00   25
  4  ω    -45.00  28.00   1.00   10.00    --   14.43 -38.00 -30.00   73
  5  ω    -17.00  31.00   1.00   10.00    --   14.43 -57.00-180.00   48
  6  ω    -53.00  -2.00   1.00   10.00    --   14.43 -57.00  60.00   51
  7  ω    -20.00  53.00   1.00   10.00    --   14.43 -99.00 150.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0188937000
_diffrn_orient_matrix_UB_12      0.0292703000
_diffrn_orient_matrix_UB_13      -0.0055860000
_diffrn_orient_matrix_UB_21      0.0137745000
_diffrn_orient_matrix_UB_22      0.0171729000
_diffrn_orient_matrix_UB_23      0.0140251000
_diffrn_orient_matrix_UB_31      0.0283954000
_diffrn_orient_matrix_UB_32      0.0047161000
_diffrn_orient_matrix_UB_33      -0.0214633000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21214
_reflns_number_total             40576
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_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 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2505
_refine_ls_number_reflns         40576
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.196
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0910P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2098
_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. Restrained distances
 C1-C1AA
 1.55 with sigma of 0.02
 C42-C4
 1.5 with sigma of 0.02
 C4-C16
 1.5 with sigma of 0.02
 C13-C064
 1.5 with sigma of 0.02
 H16A-H42C
 1.85 with sigma of 0.02
 C1-C10
 1.5 with sigma of 0.02
 H10A-H1AD
 1.85 with sigma of 0.02
 C42-C16
 2.4 with sigma of 0.02
 C06T-C06C = C06K-C03C = C06Y-C06K = C06Y-C06C = C06T-C05U = C05U-C03C
 1.38 with sigma of 0.02
3. Restrained planarity
 C03C, C06K, C06Y, C06C, C06T, C05U
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C02X(H02X), C030(H030), C03E(H03E), C03N(H03N), C03Y(H03Y), C042(H042),
 C04A(H04A), C04F(H04F), C04J(H04J), C04P(H7BA), C04S(H9AA), C04V(H04V),
 C054(H054), C05G(H05K), C05J(H4CA), C05P(H05P), C061(H061), C064(H064),
 C068(H068), C069(H069), C06U(H6DA), C077(H077), C4(H4), C1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C02P(H02P), C02U(H02U), C034(H034), C035(H035), C036(H036), C037(H037),
 C03A(H03A), C03B(H03B), C03D(H03H), C03F(H03F), C03I(H03I), C03J(H03J),
 C03K(H03K), C03L(H03L), C03O(H03O), C03P(H03P), C03Q(H03Q), C03R(H03R),
 C03S(H03S), C03T(H03T), C03U(H03U), C03V(H03V), C03W(H03W), C03X(H03X),
 C040(H040), C041(H041), C043(H043), C045(H045), C046(H046), C047(H047),
 C04C(H04U), C04E(H04E), C04H(H04H), C04I(H04I), C04K(H6BA), C04L(H04L),
 C04M(H04), C04O(H7AA), C04Q(H04Q), C04R(H8AA), C04T(H8BA), C04U(H9BA),
 C04W(H04W), C04X(H04X), C050(H050), C053(H053), C055(H055), C057(H057),
 C059(H059), C05B(H05J), C05C(H05T), C05D(H1CA), C05F(H1BA), C05H(H2CA),
 C05I(H3CA), C05L(H2BA), C05N(H05N), C05O(H6CA), C05Q(H3BA), C05R(H05X),
 C05S(H7CA), C05T(H05Y), C05U(H05Z), C05Z(H1AA), C060(H060), C065(H065),
 C066(H066), C067(H067), C06A(H0DA), C06C(H06V), C06F(H4BA), C06G(H1DA),
 C06K(H06W), C06P(H5DA), C06T(H3AA), C06Y(H5AA)
5.c Idealised Me refined as rotating group:
 C03Z(H03C,H03D,H03G), C048(H04G,H04K,H04M), C049(H04N,H04O,H04P), C04B(H04R,
 H04S,H04T), C04D(H04Y,H,HA), C04G(H04Z,HB,HC), C04N(H6AA,HD,HE), C04Y(H0CA,HF,
 HG), C04Z(H04B,H04C,H04D), C051(H05A,H05B,H05C), C052(H0BA,HH,HI), C056(H05Q,
 H05R,H05S), C058(H05D,H05E,H05F), C05A(H05G,H05H,H05I), C05K(H05U,H05V,H05W),
 C05M(H5CA,HJ,HK), C05V(H05,HL,HM), C05W(H0AA,HN,HO), C05X(H05L,H05M,H05O),
 C05Y(H8CA,HP,HQ), C062(H9CA,HR,HS), C06B(H06S,H06T,H06U), C06D(H06A,H06B,H06C),
  C06E(H06D,H06E,H06F), C06H(H2DA,HT,HU), C06I(H3DA,HV,HW), C06J(H4DA,HX,HY),
 C06L(H06G,H06H,H06I), C06M(H06X,H06Y,HZ), C06N(H06J,H06K,H06L), C06O(H06M,H06N,
 H06O), C06Q(H06Z,H0EA,H1EA), C06R(H06,H2EA,H3EA), C06S(H2AA,H4EA,H5EA),
 C06V(H06P,H06Q,H06R), C06W(H4AA,H6EA,H7EA), C06Z(H5BA,H8EA,H9EA), C070(H07J,
 H07K,H07L), C071(H07M,H07N,H07O), C072(H07P,H07Q,H07R), C073(H07Z,H0FA,H1FA),
 C074(H07,H2FA,H3FA), C075(H07A,H07B,H07C), C076(H07D,H07E,H07F), C078(H07S,
 H07T,H07U), C079(H07G,H07H,H07I), C07A(H07V,H07W,H07X), C07B(H07Y,H4FA,H5FA),
 C07C(H7DA,H6FA,H7FA), C07E(H8DA,H8FA,H9FA), C07F(H9DA,H0GA,H1GA), C13(H13A,
 H13B,H13C), C1AA(H1AB,H1AC,H1AD), C16(H16A,H16B,H16C), C42(H42A,H42B,H42C),
 C10(H10A,H10B,H10C)
;
_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
Co01 Co 0.67924(2) 0.65609(2) 0.64153(2) 0.04710(4) Uani 1 1 d . . . . .
Co02 Co 0.33953(2) 0.29954(2) 0.81714(2) 0.04861(4) Uani 1 1 d . . . . .
Co03 Co 0.84631(2) 0.29795(2) 0.32388(2) 0.04885(4) Uani 1 1 d . . . . .
Co04 Co -0.17396(2) 0.36161(2) 0.86429(2) 0.05531(4) Uani 1 1 d . . . . .
Ti05 Ti 0.85456(2) 0.21907(2) 0.45752(2) 0.04268(5) Uani 1 1 d . . . . .
Ti06 Ti 0.96376(2) 0.31242(2) 0.41351(2) 0.04384(5) Uani 1 1 d . . . . .
Ti07 Ti 0.55931(2) 0.73346(2) 0.55422(2) 0.04453(5) Uani 1 1 d . . . . .
Ti08 Ti 0.99139(2) 0.17403(2) 0.37368(2) 0.04559(5) Uani 1 1 d . . . . .
Ti09 Ti 0.61270(2) 0.83854(2) 0.59650(2) 0.04937(5) Uani 1 1 d . . . . .
Ti0A Ti 0.48980(2) 0.77162(2) 0.66416(2) 0.04656(5) Uani 1 1 d . . . . .
Ti0B Ti 0.47131(2) 0.30873(2) 0.89767(2) 0.05007(5) Uani 1 1 d . . . . .
Ti0C Ti 0.49938(2) 0.17480(2) 0.84960(2) 0.05371(6) Uani 1 1 d . . . . .
Ti0D Ti 0.37074(2) 0.20831(2) 0.94282(2) 0.05805(6) Uani 1 1 d . . . . .
Ti0E Ti 0.00911(2) 0.23268(2) 0.83660(2) 0.06159(6) Uani 1 1 d . . . . .
Ti0F Ti -0.12082(2) 0.16900(2) 0.89531(2) 0.07076(7) Uani 1 1 d . . . . .
Ti0G Ti -0.06145(2) 0.25683(2) 0.94890(2) 0.07321(7) Uani 1 1 d . . . . .
P0H P 0.80664(2) 0.36101(2) 0.42540(2) 0.04381(7) Uani 1 1 d . . . . .
P0I P 0.53822(2) 0.62516(2) 0.63777(2) 0.04776(8) Uani 1 1 d . . . . .
P0J P 0.84752(2) 0.15543(2) 0.36406(2) 0.04905(8) Uani 1 1 d . . . . .
P0K P 0.71925(2) 0.72419(2) 0.53779(2) 0.04949(8) Uani 1 1 d . . . . .
P0L P 1.00751(2) 0.29234(2) 0.29894(2) 0.04896(8) Uani 1 1 d . . . . .
P0M P 0.50042(2) 0.30101(2) 0.78308(2) 0.04886(8) Uani 1 1 d . . . . .
P00N P 0.61563(2) 0.78173(2) 0.70081(2) 0.05006(8) Uani 1 1 d . . . . .
P00O P 0.35201(2) 0.15366(2) 0.84972(2) 0.05592(8) Uani 1 1 d . . . . .
P00P P 0.31030(2) 0.35076(2) 0.92219(2) 0.05370(8) Uani 1 1 d . . . . .
P00Q P -0.11588(2) 0.24387(2) 0.79509(2) 0.05752(9) Uani 1 1 d . . . . .
P00R P -0.22076(2) 0.28014(2) 0.96218(2) 0.06502(10) Uani 1 1 d . . . . .
P00S P -0.03098(2) 0.37512(2) 0.87453(2) 0.06153(9) Uani 1 1 d . . . . .
O00T O 0.91659(2) 0.24941(2) 0.39336(2) 0.03930(17) Uani 1 1 d . . . . .
O00U O 0.58312(2) 0.75248(2) 0.61299(2) 0.03833(17) Uani 1 1 d . . . . .
O00V O 0.87896(2) 0.37531(2) 0.42048(2) 0.04481(18) Uani 1 1 d . . . . .
O00W O 0.91193(2) 0.27286(2) 0.47929(2) 0.04420(18) Uani 1 1 d . . . . .
O00X O 0.42316(2) 0.24594(2) 0.87830(2) 0.04402(18) Uani 1 1 d . . . . .
O00Y O 0.50058(2) 0.33725(2) 0.82749(2) 0.04905(19) Uani 1 1 d . . . . .
O00Z O 1.02674(3) 0.22032(2) 0.31037(2) 0.0524(2) Uani 1 1 d . . . . .
O010 O 0.79561(3) 0.35923(2) 0.37601(2) 0.04959(19) Uani 1 1 d . . . . .
O011 O 0.79083(2) 0.29865(2) 0.45642(2) 0.04353(18) Uani 1 1 d . . . . .
O012 O 0.54651(2) 0.64667(2) 0.58351(2) 0.04702(19) Uani 1 1 d . . . . .
O013 O 0.43140(3) 0.31447(2) 0.77426(2) 0.0531(2) Uani 1 1 d . . . . .
O014 O 1.00450(3) 0.33344(2) 0.34203(2) 0.0497(2) Uani 1 1 d . . . . .
O015 O 0.53909(2) 0.77455(2) 0.71265(2) 0.04844(19) Uani 1 1 d . . . . .
O016 O 0.94211(3) 0.30660(2) 0.28499(2) 0.0568(2) Uani 1 1 d . . . . .
O017 O 0.66274(3) 0.71805(2) 0.69371(2) 0.0523(2) Uani 1 1 d . . . . .
O018 O 0.70278(2) 0.79375(2) 0.55617(2) 0.0531(2) Uani 1 1 d . . . . .
O019 O 0.93700(2) 0.14782(2) 0.44336(2) 0.04703(19) Uani 1 1 d . . . . .
O01A O 0.81538(2) 0.17169(2) 0.41923(2) 0.04844(19) Uani 1 1 d . . . . .
O01B O 0.73721(3) 0.67517(2) 0.57430(2) 0.0532(2) Uani 1 1 d . . . . .
O01C O 0.49212(2) 0.67761(2) 0.67358(2) 0.04931(19) Uani 1 1 d . . . . .
O01D O 0.65961(2) 0.70757(2) 0.52165(2) 0.04965(19) Uani 1 1 d . . . . .
O01E O 1.03443(2) 0.23261(2) 0.40383(2) 0.04842(19) Uani 1 1 d . . . . .
O01F O 0.32550(3) 0.20897(2) 0.82137(2) 0.0564(2) Uani 1 1 d . . . . .
O01G O 0.51331(3) 0.86067(2) 0.64050(2) 0.0496(2) Uani 1 1 d . . . . .
O01H O 0.46531(2) 0.76604(2) 0.60237(2) 0.05040(19) Uani 1 1 d . . . . .
O01I O 0.82736(3) 0.20908(2) 0.33103(2) 0.0555(2) Uani 1 1 d . . . . .
O01J O 0.80164(3) 0.19431(2) 0.51694(2) 0.0556(2) Uani 1 1 d . . . . .
O01K O 0.60692(2) 0.60426(2) 0.64665(2) 0.0514(2) Uani 1 1 d . . . . .
O01L O 0.63932(3) 0.82918(2) 0.65713(2) 0.05139(19) Uani 1 1 d . . . . .
O01M O -0.08445(2) 0.25236(2) 0.88727(2) 0.0538(2) Uani 1 1 d . . . . .
O01N O 0.38283(3) 0.36795(2) 0.91363(2) 0.0523(2) Uani 1 1 d . . . . .
O01O O 0.92621(2) 0.13619(2) 0.35028(2) 0.04964(19) Uani 1 1 d . . . . .
O01P O 0.53595(3) 0.72114(2) 0.50177(2) 0.0551(2) Uani 1 1 d . . . . .
O01Q O -0.15898(3) 0.30924(2) 0.80732(2) 0.0583(2) Uani 1 1 d . . . . .
O01R O 0.29241(3) 0.35300(3) 0.87514(2) 0.0569(2) Uani 1 1 d . . . . .
O01S O 0.01404(3) 0.32608(3) 0.83581(2) 0.0613(2) Uani 1 1 d . . . . .
O01T O -0.09706(3) 0.40431(3) 0.86479(2) 0.0621(2) Uani 1 1 d . . . . .
O01U O 0.32685(3) 0.16390(2) 0.90570(2) 0.0587(2) Uani 1 1 d . . . . .
O01V O -0.20929(3) 0.21494(3) 0.93803(2) 0.0656(2) Uani 1 1 d . . . . .
O01W O 0.43167(3) 0.13614(2) 0.82984(2) 0.0585(2) Uani 1 1 d . . . . .
O01X O 0.43135(3) 0.26142(3) 0.96287(2) 0.0605(2) Uani 1 1 d . . . . .
O01Y O 0.52391(3) 0.22866(2) 0.78838(2) 0.0529(2) Uani 1 1 d . . . . .
O01Z O -0.03889(3) 0.24452(2) 0.78648(2) 0.0569(2) Uani 1 1 d . . . . .
O020 O 1.00795(3) 0.36594(2) 0.43143(2) 0.0557(2) Uani 1 1 d . . . . .
O021 O -0.23349(3) 0.33715(3) 0.92923(2) 0.0644(2) Uani 1 1 d . . . . .
O022 O 0.57631(3) 0.82622(2) 0.54051(2) 0.0514(2) Uani 1 1 d . . . . .
O023 O 0.30150(3) 0.28554(3) 0.95056(2) 0.0576(2) Uani 1 1 d . . . . .
O024 O 0.40588(3) 0.79050(2) 0.70638(2) 0.0613(2) Uani 1 1 d . . . . .
O025 O 0.54542(3) 0.23113(3) 0.87880(2) 0.0578(2) Uani 1 1 d . . . . .
O026 O -0.14446(3) 0.19279(3) 0.83424(2) 0.0622(2) Uani 1 1 d . . . . .
O027 O 1.05589(3) 0.10498(2) 0.36022(2) 0.0584(2) Uani 1 1 d . . . . .
O028 O 0.45513(3) 0.14029(2) 0.91965(2) 0.0635(2) Uani 1 1 d . . . . .
O029 O 0.51460(3) 0.36287(3) 0.91617(2) 0.0621(2) Uani 1 1 d . . . . .
O02A O -0.04385(3) 0.34497(3) 0.92723(2) 0.0640(2) Uani 1 1 d . . . . .
N02B N 0.74688(3) 0.58705(3) 0.66498(2) 0.0485(2) Uani 1 1 d . . . . .
O02C O 0.56907(3) 0.11259(3) 0.82675(2) 0.0705(2) Uani 1 1 d . . . . .
O02D O -0.16115(3) 0.28543(3) 0.98247(2) 0.0716(2) Uani 1 1 d . . . . .
O02E O 0.63376(3) 0.91753(2) 0.58160(2) 0.0654(2) Uani 1 1 d . . . . .
N02F N 0.28322(3) 0.34429(3) 0.77353(2) 0.0540(3) Uani 1 1 d . . . . .
O02G O 0.03194(3) 0.22351(3) 0.89978(2) 0.0759(3) Uani 1 1 d . . . . .
O02H O -0.02186(3) 0.14474(3) 0.85218(2) 0.0779(3) Uani 1 1 d . . . . .
O02I O 0.09273(3) 0.21373(3) 0.79444(2) 0.0735(3) Uani 1 1 d . . . . .
N02J N -0.23833(3) 0.43715(3) 0.84396(2) 0.0584(3) Uani 1 1 d . . . . .
N02K N 0.79877(3) 0.33627(3) 0.27309(2) 0.0597(3) Uani 1 1 d . . . . .
O02L O 0.32757(3) 0.17303(3) 1.00086(2) 0.0825(3) Uani 1 1 d . . . . .
O02M O -0.08589(3) 0.16643(3) 0.95446(2) 0.0902(3) Uani 1 1 d . . . . .
N02N N 0.88745(4) 0.44969(3) 0.70707(3) 0.0778(3) Uani 1 1 d . . . . .
N02O N -0.37249(4) 0.58680(4) 0.80446(3) 0.0800(3) Uani 1 1 d . . . . .
C02P C 0.77733(4) 0.60024(4) 0.69661(3) 0.0529(3) Uani 1 1 d . . . . .
H02P H 0.7657 0.6414 0.7095 0.063 Uiso 1 1 calc R . . . .
O02Q O -0.03709(3) 0.25840(4) 1.00299(2) 0.1004(3) Uani 1 1 d . . . . .
C02R C 0.79367(4) 0.72383(4) 0.48334(3) 0.0578(3) Uani 1 1 d . . . . .
O02S O -0.14959(3) 0.09258(3) 0.90270(3) 0.1043(3) Uani 1 1 d . . . . .
C02T C 0.74610(4) 0.42586(3) 0.46092(3) 0.0508(3) Uani 1 1 d . . . . .
C02U C 0.76319(4) 0.52733(4) 0.64804(3) 0.0601(3) Uani 1 1 d . . . . .
H02U H 0.7421 0.5162 0.6264 0.072 Uiso 1 1 calc R . . . .
C02V C 0.81388(4) 0.08497(4) 0.35658(3) 0.0595(3) Uani 1 1 d . . . . .
C02W C 0.24979(4) 0.41042(4) 0.96303(3) 0.0629(3) Uani 1 1 d . . . . .
C02X C 0.94972(4) 0.08689(4) 0.46778(3) 0.0619(3) Uani 1 1 d . . . . .
H02X H 0.9973 0.0668 0.4509 0.074 Uiso 1 1 calc R . . . .
C02Y C 1.07635(4) 0.31189(4) 0.24532(3) 0.0555(3) Uani 1 1 d . . . . .
C02Z C 0.84235(4) 0.49478(4) 0.69410(3) 0.0600(3) Uani 1 1 d . . . . .
C030 C 0.90308(4) 0.28641(4) 0.53022(3) 0.0650(3) Uani 1 1 d . . . . .
H030 H 0.8797 0.2520 0.5508 0.078 Uiso 1 1 calc R . . . .
C031 C 0.49248(4) 0.55739(3) 0.65057(3) 0.0553(3) Uani 1 1 d . . . . .
C032 C 0.56349(4) 0.33035(4) 0.73049(3) 0.0533(3) Uani 1 1 d . . . . .
C033 C -0.32933(4) 0.53883(4) 0.81666(3) 0.0619(3) Uani 1 1 d . . . . .
C034 C 0.82500(4) 0.55704(4) 0.71159(3) 0.0633(3) Uani 1 1 d . . . . .
H034 H 0.8453 0.5696 0.7333 0.076 Uiso 1 1 calc R . . . .
C035 C 0.81033(4) 0.48123(4) 0.66144(3) 0.0652(4) Uani 1 1 d . . . . .
H035 H 0.8206 0.4403 0.6482 0.078 Uiso 1 1 calc R . . . .
C036 C 0.76682(5) 0.47030(4) 0.48324(3) 0.0657(4) Uani 1 1 d . . . . .
H036 H 0.8136 0.4689 0.4793 0.079 Uiso 1 1 calc R . . . .
C037 C -0.26857(4) 0.43004(4) 0.81049(3) 0.0613(3) Uani 1 1 d . . . . .
H037 H -0.2586 0.3905 0.7952 0.074 Uiso 1 1 calc R . . . .
C038 C -0.29868(4) 0.27966(5) 1.01492(3) 0.0709(4) Uani 1 1 d . . . . .
C039 C 0.62066(4) 0.81795(4) 0.75406(3) 0.0586(3) Uani 1 1 d . . . . .
C03A C 0.29829(4) 0.33158(4) 0.72528(3) 0.0740(4) Uani 1 1 d . . . . .
H03A H 0.3323 0.2971 0.7120 0.089 Uiso 1 1 calc R . . . .
C03B C 0.71798(5) 0.51784(4) 0.51193(3) 0.0858(4) Uani 1 1 d . . . . .
H03B H 0.7321 0.5473 0.5278 0.103 Uiso 1 1 calc R . . . .
C03C C 0.31698(2) 0.08393(2) 0.84247(2) 0.0680(4) Uani 1 1 d D . . . .
C03D C -0.31343(4) 0.47756(4) 0.79730(3) 0.0669(4) Uani 1 1 d . . . . .
H03H H -0.3340 0.4685 0.7746 0.080 Uiso 1 1 calc R . . . .
C03E C 1.10291(4) 0.22809(4) 0.40953(4) 0.0781(4) Uani 1 1 d . . . . .
H03E H 1.1000 0.2640 0.4304 0.094 Uiso 1 1 calc R . . . .
C03F C 0.81869(5) 0.77953(5) 0.46203(3) 0.0804(4) Uani 1 1 d . . . . .
H03F H 0.7972 0.8188 0.4766 0.096 Uiso 1 1 calc R . . . .
N03G N 0.18170(5) 0.45324(5) 0.68301(3) 0.1156(4) Uani 1 1 d . . . . .
C03H C -0.12079(4) 0.22102(4) 0.73777(3) 0.0635(3) Uani 1 1 d . . . . .
C03I C -0.25271(5) 0.49486(4) 0.86296(3) 0.0755(4) Uani 1 1 d . . . . .
H03I H -0.2316 0.5020 0.8858 0.091 Uiso 1 1 calc R . . . .
C03J C 0.82909(5) 0.66519(5) 0.46152(3) 0.0798(4) Uani 1 1 d . . . . .
H03J H 0.8142 0.6266 0.4758 0.096 Uiso 1 1 calc R . . . .
C03K C 0.56281(5) 0.83207(4) 0.79517(3) 0.0817(4) Uani 1 1 d . . . . .
H03K H 0.5206 0.8219 0.7952 0.098 Uiso 1 1 calc R . . . .
C03L C 0.23169(5) 0.39270(5) 0.78975(3) 0.0790(4) Uani 1 1 d . . . . .
H03L H 0.2187 0.4024 0.8230 0.095 Uiso 1 1 calc R . . . .
C03M C 0.01806(4) 0.44000(4) 0.87207(3) 0.0717(4) Uani 1 1 d . . . . .
C03N C 0.61681(4) 0.21987(5) 0.87827(3) 0.0773(4) Uani 1 1 d . . . . .
H03N H 0.6356 0.1753 0.8681 0.093 Uiso 1 1 calc R . . . .
C03O C 0.90772(5) 0.72106(6) 0.39817(3) 0.0982(5) Uani 1 1 d . . . . .
H03O H 0.9453 0.7205 0.3692 0.118 Uiso 1 1 calc R . . . .
C03P C 0.64970(6) 0.52126(5) 0.51682(4) 0.1052(5) Uani 1 1 d . . . . .
H03P H 0.6175 0.5540 0.5350 0.126 Uiso 1 1 calc R . . . .
C03Q C -0.06407(5) 0.19454(4) 0.70083(3) 0.0813(4) Uani 1 1 d . . . . .
H03Q H -0.0209 0.1891 0.7054 0.098 Uiso 1 1 calc R . . . .
C03R C 0.74616(5) 0.38447(5) 0.28164(4) 0.0833(4) Uani 1 1 d . . . . .
H03R H 0.7292 0.4014 0.3132 0.100 Uiso 1 1 calc R . . . .
C03S C -0.29710(5) 0.54573(5) 0.85129(3) 0.0814(4) Uani 1 1 d . . . . .
H03S H -0.3054 0.5849 0.8668 0.098 Uiso 1 1 calc R . . . .
C03T C 0.77139(5) 0.05353(4) 0.39567(4) 0.0895(4) Uani 1 1 d . . . . .
H03T H 0.7594 0.0695 0.4273 0.107 Uiso 1 1 calc R . . . .
C03U C 0.82020(5) 0.31366(5) 0.22794(3) 0.0866(4) Uani 1 1 d . . . . .
H03U H 0.8566 0.2796 0.2203 0.104 Uiso 1 1 calc R . . . .
C03V C 0.67661(5) 0.42903(5) 0.46677(4) 0.0987(5) Uani 1 1 d . . . . .
H03V H 0.6625 0.3988 0.4515 0.118 Uiso 1 1 calc R . . . .
C03W C 0.48856(5) 0.51885(4) 0.69186(4) 0.0911(5) Uani 1 1 d . . . . .
H03W H 0.5132 0.5268 0.7122 0.109 Uiso 1 1 calc R . . . .
C03X C 0.68181(5) 0.83368(5) 0.75563(4) 0.0965(5) Uani 1 1 d . . . . .
H03X H 0.7218 0.8250 0.7286 0.116 Uiso 1 1 calc R . . . .
C03Y C 0.57767(5) 0.86467(5) 0.49733(3) 0.0883(4) Uani 1 1 d . . . . .
H03Y H 0.5495 0.8424 0.4841 0.106 Uiso 1 1 calc R . . . .
C03Z C 0.94285(5) 0.09750(5) 0.52099(3) 0.0935(5) Uani 1 1 d . . . . .
H03C H 0.9698 0.1302 0.5220 0.140 Uiso 1 1 calc GR . . . .
H03D H 0.9593 0.0579 0.5353 0.140 Uiso 1 1 calc GR . . . .
H03G H 0.8950 0.1110 0.5393 0.140 Uiso 1 1 calc GR . . . .
C040 C 0.88611(5) 0.66424(5) 0.41881(4) 0.0966(5) Uani 1 1 d . . . . .
H040 H 0.9093 0.6252 0.4044 0.116 Uiso 1 1 calc R . . . .
C041 C 0.26565(5) 0.36733(5) 0.69466(3) 0.0813(4) Uani 1 1 d . . . . .
H041 H 0.2790 0.3574 0.6614 0.098 Uiso 1 1 calc R . . . .
C042 C 0.47987(5) 0.92338(4) 0.65912(4) 0.0853(4) Uani 1 1 d . . . . .
H042 H 0.5127 0.9499 0.6367 0.102 Uiso 1 1 calc R . . . .
C043 C 1.14125(5) 0.27638(5) 0.23297(4) 0.1045(5) Uani 1 1 d . . . . .
H043 H 1.1518 0.2434 0.2541 0.125 Uiso 1 1 calc R . . . .
C044 C 0.21314(4) 0.41788(4) 0.71316(3) 0.0772(4) Uani 1 1 d . . . . .
C045 C 0.19595(5) 0.42967(5) 0.76184(4) 0.0911(4) Uani 1 1 d . . . . .
H045 H 0.1603 0.4624 0.7763 0.109 Uiso 1 1 calc R . . . .
C046 C -0.06831(6) 0.17558(5) 0.65704(4) 0.1081(5) Uani 1 1 d . . . . .
H046 H -0.0286 0.1585 0.6323 0.130 Uiso 1 1 calc R . . . .
C047 C 0.45679(5) 0.54317(4) 0.62071(4) 0.0897(4) Uani 1 1 d . . . . .
H047 H 0.4593 0.5676 0.5918 0.108 Uiso 1 1 calc R . . . .
C048 C 0.85464(6) 0.34883(5) 0.54519(3) 0.1058(5) Uani 1 1 d . . . . .
H04G H 0.8756 0.3841 0.5260 0.159 Uiso 1 1 calc GR . . . .
H04K H 0.8457 0.3555 0.5797 0.159 Uiso 1 1 calc GR . . . .
H04M H 0.8118 0.3466 0.5394 0.159 Uiso 1 1 calc GR . . . .
C049 C 1.08599(5) 0.42151(5) 0.45212(4) 0.1133(5) Uani 1 1 d . . . . .
H04N H 1.0588 0.4221 0.4865 0.170 Uiso 1 1 calc GR . . . .
H04O H 1.1086 0.4593 0.4435 0.170 Uiso 1 1 calc GR . . . .
H04P H 1.1202 0.3836 0.4459 0.170 Uiso 1 1 calc GR . . . .
C04A C 0.39700(5) 0.77048(5) 0.59798(4) 0.0920(5) Uani 1 1 d . . . . .
H04A H 0.3712 0.7932 0.6287 0.110 Uiso 1 1 calc R . . . .
C04B C 0.97025(5) 0.28248(5) 0.53868(3) 0.0947(4) Uani 1 1 d . . . . .
H04R H 0.9979 0.2418 0.5276 0.142 Uiso 1 1 calc GR . . . .
H04S H 0.9626 0.2862 0.5733 0.142 Uiso 1 1 calc GR . . . .
H04T H 0.9940 0.3170 0.5206 0.142 Uiso 1 1 calc GR . . . .
C04C C 0.82983(5) 0.06054(5) 0.31119(4) 0.1101(5) Uani 1 1 d . . . . .
H04U H 0.8582 0.0807 0.2837 0.132 Uiso 1 1 calc R . . . .
C04D C 1.15501(5) 0.23944(6) 0.36230(4) 0.1102(5) Uani 1 1 d . . . . .
H04Y H 1.1605 0.2051 0.3405 0.165 Uiso 1 1 calc GR . . . .
H H 1.1984 0.2410 0.3674 0.165 Uiso 1 1 calc GR . . . .
HA H 1.1405 0.2798 0.3478 0.165 Uiso 1 1 calc GR . . . .
C04E C 0.26875(6) 0.46554(5) 0.97136(4) 0.0999(5) Uani 1 1 d . . . . .
H04E H 0.3140 0.4733 0.9555 0.120 Uiso 1 1 calc R . . . .
C04F C 0.46779(5) 0.07829(4) 0.94342(4) 0.0858(4) Uani 1 1 d . . . . .
H04F H 0.4392 0.0817 0.9783 0.103 Uiso 1 1 calc R . . . .
C04G C 0.90077(5) 0.04253(4) 0.46475(4) 0.1043(5) Uani 1 1 d . . . . .
H04Z H 0.8538 0.0636 0.4778 0.156 Uiso 1 1 calc GR . . . .
HB H 0.9070 0.0035 0.4836 0.156 Uiso 1 1 calc GR . . . .
HC H 0.9103 0.0322 0.4308 0.156 Uiso 1 1 calc GR . . . .
C04H C 0.65961(5) 0.38168(5) 0.64782(4) 0.1162(5) Uani 1 1 d . . . . .
H04H H 0.6934 0.3964 0.6206 0.139 Uiso 1 1 calc R . . . .
C04I C 0.87546(5) 0.77855(6) 0.41909(4) 0.1013(5) Uani 1 1 d . . . . .
H04I H 0.8912 0.8169 0.4048 0.122 Uiso 1 1 calc R . . . .
C04J C 0.53268(6) 0.69399(6) 0.45944(4) 0.1169(5) Uani 1 1 d . . . . .
H04J H 0.5110 0.7306 0.4438 0.140 Uiso 1 1 calc R . . . .
C04K C -0.34087(5) 0.33427(6) 1.03197(4) 0.1037(5) Uani 1 1 d . . . . .
H6BA H -0.3302 0.3733 1.0159 0.124 Uiso 1 1 calc R . . . .
C04L C 0.68550(6) 0.86199(5) 0.79625(4) 0.1144(5) Uani 1 1 d . . . . .
H04L H 0.7273 0.8730 0.7964 0.137 Uiso 1 1 calc R . . . .
C04M C 0.62797(6) 0.47569(5) 0.49456(5) 0.1260(6) Uani 1 1 d . . . . .
H04 H 0.5812 0.4770 0.4985 0.151 Uiso 1 1 calc R . . . .
C04N C 1.11798(5) 0.16850(5) 0.43748(4) 0.1020(5) Uani 1 1 d . . . . .
H6AA H 1.0790 0.1644 0.4667 0.153 Uiso 1 1 calc GR . . . .
HD H 1.1582 0.1706 0.4468 0.153 Uiso 1 1 calc GR . . . .
HE H 1.1265 0.1318 0.4172 0.153 Uiso 1 1 calc GR . . . .
C04O C 0.79272(5) 0.33676(5) 0.19184(3) 0.1020(5) Uani 1 1 d . . . . .
H7AA H 0.8104 0.3183 0.1609 0.122 Uiso 1 1 calc R . . . .
C04P C 0.00889(6) 0.08191(5) 0.83093(4) 0.1113(6) Uani 1 1 d . . . . .
H7BA H -0.0247 0.0535 0.8495 0.134 Uiso 1 1 calc R . . . .
C04Q C 0.18404(5) 0.39722(6) 0.98951(4) 0.1202(5) Uani 1 1 d . . . . .
H04Q H 0.1717 0.3575 0.9864 0.144 Uiso 1 1 calc R . . . .
C04R C 1.17883(5) 0.33866(5) 0.15726(4) 0.1010(5) Uani 1 1 d . . . . .
H8AA H 1.2122 0.3470 0.1274 0.121 Uiso 1 1 calc R . . . .
C04S C 1.04304(5) 0.42084(5) 0.42379(5) 0.1169(5) Uani 1 1 d . . . . .
H9AA H 1.0767 0.4134 0.3907 0.140 Uiso 1 1 calc R . . . .
C04T C -0.41566(5) 0.27642(6) 1.09495(4) 0.1206(6) Uani 1 1 d . . . . .
H8BA H -0.4558 0.2754 1.1220 0.145 Uiso 1 1 calc R . . . .
C04U C 0.01396(6) 0.49255(4) 0.84156(4) 0.1013(5) Uani 1 1 d . . . . .
H9BA H -0.0145 0.4959 0.8219 0.122 Uiso 1 1 calc R . . . .
C04V C 0.62147(6) 0.06665(5) 0.79475(5) 0.1245(6) Uani 1 1 d . . . . .
H04V H 0.6417 0.0361 0.8156 0.149 Uiso 1 1 calc R . . . .
C04W C 0.56530(6) 0.86052(5) 0.83596(4) 0.1035(5) Uani 1 1 d . . . . .
H04W H 0.5253 0.8705 0.8627 0.124 Uiso 1 1 calc R . . . .
C04X C 0.41703(6) 0.49306(5) 0.63282(5) 0.1181(5) Uani 1 1 d . . . . .
H04X H 0.3919 0.4849 0.6129 0.142 Uiso 1 1 calc R . . . .
C04Y C -0.40891(5) 0.57682(5) 0.77236(4) 0.0998(5) Uani 1 1 d . . . . .
H0CA H -0.3770 0.5570 0.7428 0.150 Uiso 1 1 calc GR . . . .
HF H -0.4316 0.6176 0.7639 0.150 Uiso 1 1 calc GR . . . .
HG H -0.4429 0.5491 0.7885 0.150 Uiso 1 1 calc GR . . . .
C04Z C 0.92226(5) 0.46505(6) 0.74069(4) 0.1130(5) Uani 1 1 d . . . . .
H04B H 0.9530 0.4957 0.7248 0.169 Uiso 1 1 calc GR . . . .
H04C H 0.9483 0.4264 0.7492 0.169 Uiso 1 1 calc GR . . . .
H04D H 0.8883 0.4831 0.7702 0.169 Uiso 1 1 calc GR . . . .
C050 C 0.22123(6) 0.51247(5) 1.00391(4) 0.1189(6) Uani 1 1 d . . . . .
H050 H 0.2346 0.5508 1.0093 0.143 Uiso 1 1 calc R . . . .
C051 C 0.36759(5) 0.71277(5) 0.61096(5) 0.1231(5) Uani 1 1 d . . . . .
H05A H 0.3962 0.6792 0.5893 0.185 Uiso 1 1 calc GR . . . .
H05B H 0.3220 0.7195 0.6079 0.185 Uiso 1 1 calc GR . . . .
H05C H 0.3645 0.7003 0.6445 0.185 Uiso 1 1 calc GR . . . .
C052 C 0.99907(5) 0.47847(4) 0.41536(4) 0.1099(5) Uani 1 1 d . . . . .
H0BA H 0.9899 0.4750 0.3850 0.165 Uiso 1 1 calc GR . . . .
HH H 1.0220 0.5154 0.4133 0.165 Uiso 1 1 calc GR . . . .
HI H 0.9561 0.4832 0.4422 0.165 Uiso 1 1 calc GR . . . .
C053 C 0.15623(6) 0.49942(6) 1.02666(4) 0.1279(6) Uani 1 1 d . . . . .
H053 H 0.1238 0.5300 1.0471 0.154 Uiso 1 1 calc R . . . .
C054 C 0.43320(6) 0.27814(5) 1.01007(3) 0.0981(5) Uani 1 1 d . . . . .
H054 H 0.4735 0.3007 1.0029 0.118 Uiso 1 1 calc R . . . .
C055 C 1.06717(6) 0.36102(5) 0.21543(4) 0.1197(5) Uani 1 1 d . . . . .
H055 H 1.0251 0.3884 0.2247 0.144 Uiso 1 1 calc R . . . .
C056 C 0.65898(5) 0.26221(5) 0.84184(4) 0.1122(6) Uani 1 1 d . . . . .
H05Q H 0.6583 0.2543 0.8095 0.168 Uiso 1 1 calc GR . . . .
H05R H 0.7059 0.2537 0.8424 0.168 Uiso 1 1 calc GR . . . .
H05S H 0.6405 0.3065 0.8498 0.168 Uiso 1 1 calc GR . . . .
C057 C 0.56024(5) 0.32956(5) 0.68420(4) 0.1000(5) Uani 1 1 d . . . . .
H057 H 0.5254 0.3102 0.6797 0.120 Uiso 1 1 calc R . . . .
C058 C 0.48705(6) 0.93740(5) 0.70475(4) 0.1108(5) Uani 1 1 d . . . . .
H05D H 0.4689 0.9054 0.7294 0.166 Uiso 1 1 calc GR . . . .
H05E H 0.4619 0.9793 0.7152 0.166 Uiso 1 1 calc GR . . . .
H05F H 0.5352 0.9370 0.7006 0.166 Uiso 1 1 calc GR . . . .
C059 C 0.45000(5) 0.46895(5) 0.70473(5) 0.1182(6) Uani 1 1 d . . . . .
H059 H 0.4474 0.4444 0.7336 0.142 Uiso 1 1 calc R . . . .
C05A C 0.90733(6) 0.38583(4) 0.68727(4) 0.1076(5) Uani 1 1 d . . . . .
H05G H 0.8670 0.3646 0.6952 0.161 Uiso 1 1 calc GR . . . .
H05H H 0.9401 0.3614 0.7015 0.161 Uiso 1 1 calc GR . . . .
H05I H 0.9281 0.3889 0.6520 0.161 Uiso 1 1 calc GR . . . .
C05B C 0.62684(6) 0.87373(5) 0.83653(4) 0.1092(5) Uani 1 1 d . . . . .
H05J H 0.6296 0.8911 0.8646 0.131 Uiso 1 1 calc R . . . .
C05C C 0.13683(6) 0.44183(6) 1.02028(4) 0.1402(6) Uani 1 1 d . . . . .
H05T H 0.0920 0.4333 1.0368 0.168 Uiso 1 1 calc R . . . .
C05D C -0.13066(6) 0.18215(5) 0.65055(4) 0.1185(5) Uani 1 1 d . . . . .
H1CA H -0.1339 0.1676 0.6217 0.142 Uiso 1 1 calc R . . . .
C05E C 0.73916(5) 0.38703(6) 0.20067(4) 0.1117(5) Uani 1 1 d . . . . .
C05F C 0.76307(5) -0.02588(5) 0.34592(5) 0.1190(6) Uani 1 1 d . . . . .
H1BA H 0.7476 -0.0640 0.3427 0.143 Uiso 1 1 calc R . . . .
C05G C 0.34860(6) 0.78056(6) 0.74695(4) 0.1251(6) Uani 1 1 d . . . . .
H05K H 0.3388 0.7393 0.7391 0.150 Uiso 1 1 calc R . . . .
C05H C -0.31649(5) 0.22262(6) 1.03855(4) 0.1155(5) Uani 1 1 d . . . . .
H2CA H -0.2883 0.1840 1.0271 0.139 Uiso 1 1 calc R . . . .
C05I C -0.40023(6) 0.33416(6) 1.07305(4) 0.1302(6) Uani 1 1 d . . . . .
H3CA H -0.4284 0.3725 1.0851 0.156 Uiso 1 1 calc R . . . .
C05J C 0.10102(5) 0.20497(6) 0.90408(4) 0.1225(6) Uani 1 1 d . . . . .
H4CA H 0.1271 0.1823 0.8734 0.147 Uiso 1 1 calc R . . . .
C05K C 0.61995(5) 0.22524(6) 0.92922(4) 0.1118(5) Uani 1 1 d . . . . .
H05U H 0.5997 0.2679 0.9410 0.168 Uiso 1 1 calc GR . . . .
H05V H 0.6674 0.2173 0.9284 0.168 Uiso 1 1 calc GR . . . .
H05W H 0.5947 0.1940 0.9510 0.168 Uiso 1 1 calc GR . . . .
C05L C 1.19259(6) 0.29045(6) 0.18749(4) 0.1363(6) Uani 1 1 d . . . . .
H2BA H 1.2363 0.2657 0.1788 0.164 Uiso 1 1 calc R . . . .
C05M C 0.00908(6) 0.07877(5) 0.78053(4) 0.1362(7) Uani 1 1 d . . . . .
H5CA H -0.0378 0.0860 0.7799 0.204 Uiso 1 1 calc GR . . . .
HJ H 0.0310 0.0369 0.7678 0.204 Uiso 1 1 calc GR . . . .
HK H 0.0341 0.1113 0.7604 0.204 Uiso 1 1 calc GR . . . .
C05N C 0.41554(6) 0.45640(5) 0.67398(5) 0.1313(6) Uani 1 1 d . . . . .
H05N H 0.3905 0.4218 0.6815 0.158 Uiso 1 1 calc R . . . .
C05O C -0.18285(6) 0.22825(7) 0.72940(4) 0.1315(6) Uani 1 1 d . . . . .
H6CA H -0.2222 0.2462 0.7541 0.158 Uiso 1 1 calc R . . . .
C05P C 0.67048(6) 0.96937(5) 0.57615(4) 0.1288(5) Uani 1 1 d . . . . .
H05P H 0.6322 1.0053 0.5818 0.155 Uiso 1 1 calc R . . . .
C05Q C 0.71512(6) 0.41111(6) 0.24806(4) 0.1171(6) Uani 1 1 d . . . . .
H3BA H 0.6785 0.4448 0.2567 0.141 Uiso 1 1 calc R . . . .
C05R C 0.61348(5) 0.35934(5) 0.73394(4) 0.1121(5) Uani 1 1 d . . . . .
H05X H 0.6173 0.3634 0.7650 0.134 Uiso 1 1 calc R . . . .
C05S C -0.37531(6) 0.22139(6) 1.07901(4) 0.1311(6) Uani 1 1 d . . . . .
H7CA H -0.3866 0.1824 1.0950 0.157 Uiso 1 1 calc R . . . .
C05T C 0.60702(6) 0.35664(5) 0.64213(4) 0.1131(5) Uani 1 1 d . . . . .
H05Y H 0.6013 0.3570 0.6112 0.136 Uiso 1 1 calc R . . . .
C05U C 0.27479(2) 0.05306(2) 0.88294(2) 0.1319(6) Uani 1 1 d D . . . .
H05Z H 0.2651 0.0678 0.9147 0.158 Uiso 1 1 calc R . . . .
C05V C 0.12686(6) 0.50950(6) 0.70244(5) 0.1583(7) Uani 1 1 d . . . . .
H05 H 0.0872 0.4944 0.7263 0.238 Uiso 1 1 calc GR . . . .
HL H 0.1136 0.5317 0.6756 0.238 Uiso 1 1 calc GR . . . .
HM H 0.1446 0.5386 0.7178 0.238 Uiso 1 1 calc GR . . . .
C05W C 0.54138(6) 0.06170(6) 0.94218(5) 0.1421(7) Uani 1 1 d . . . . .
H0AA H 0.5710 0.0559 0.9086 0.213 Uiso 1 1 calc GR . . . .
HN H 0.5465 0.0224 0.9610 0.213 Uiso 1 1 calc GR . . . .
HO H 0.5540 0.0960 0.9562 0.213 Uiso 1 1 calc GR . . . .
C05X C 0.64394(6) 0.85349(5) 0.45843(3) 0.1125(5) Uani 1 1 d . . . . .
H05L H 0.6788 0.8682 0.4686 0.169 Uiso 1 1 calc GR . . . .
H05M H 0.6407 0.8767 0.4289 0.169 Uiso 1 1 calc GR . . . .
H05O H 0.6563 0.8081 0.4521 0.169 Uiso 1 1 calc GR . . . .
C05Y C -0.38401(6) 0.65102(5) 0.82346(4) 0.1143(6) Uani 1 1 d . . . . .
H8CA H -0.4067 0.6497 0.8586 0.172 Uiso 1 1 calc GR . . . .
HP H -0.4127 0.6796 0.8080 0.172 Uiso 1 1 calc GR . . . .
HQ H -0.3403 0.6663 0.8164 0.172 Uiso 1 1 calc GR . . . .
C05Z C 0.66231(6) 0.38491(6) 0.69142(4) 0.1500(6) Uani 1 1 d . . . . .
H1AA H 0.6972 0.4045 0.6957 0.180 Uiso 1 1 calc R . . . .
C060 C 0.74631(6) -0.00029(5) 0.38971(4) 0.1098(5) Uani 1 1 d . . . . .
H060 H 0.7167 -0.0195 0.4171 0.132 Uiso 1 1 calc R . . . .
C061 C 0.15160(6) 0.22839(7) 0.75523(4) 0.1281(6) Uani 1 1 d . . . . .
H061 H 0.1646 0.2667 0.7654 0.154 Uiso 1 1 calc R . . . .
C062 C 0.13508(5) 0.25901(6) 0.90039(5) 0.1428(7) Uani 1 1 d . . . . .
H9CA H 0.1352 0.2833 0.8706 0.214 Uiso 1 1 calc GR . . . .
HR H 0.1820 0.2448 0.8997 0.214 Uiso 1 1 calc GR . . . .
HS H 0.1113 0.2858 0.9284 0.214 Uiso 1 1 calc GR . . . .
N063 N 0.71135(6) 0.41280(7) 0.16553(4) 0.1734(6) Uani 1 1 d . . . . .
C064 C 1.09671(6) 0.04743(5) 0.34024(5) 0.1553(7) Uani 1 1 d D . . . .
H064 H 1.1057 0.0248 0.3692 0.186 Uiso 1 1 calc R . . . .
C065 C 0.06126(5) 0.43589(5) 0.90056(4) 0.1047(5) Uani 1 1 d . . . . .
H065 H 0.0640 0.4004 0.9218 0.126 Uiso 1 1 calc R . . . .
C066 C 0.09566(6) 0.53705(6) 0.86758(5) 0.1355(6) Uani 1 1 d . . . . .
H066 H 0.1216 0.5700 0.8659 0.163 Uiso 1 1 calc R . . . .
C067 C 1.11715(6) 0.37428(6) 0.17054(4) 0.1459(6) Uani 1 1 d . . . . .
H067 H 1.1069 0.4082 0.1500 0.175 Uiso 1 1 calc R . . . .
C068 C 0.73621(6) 0.19721(7) 0.55480(4) 0.1875(6) Uani 1 1 d . . . . .
H068 H 0.7368 0.2363 0.5712 0.225 Uiso 1 1 calc R . . . .
C069 C 0.54075(6) 0.42161(5) 0.91306(5) 0.1278(5) Uani 1 1 d . . . . .
H069 H 0.5777 0.4177 0.8810 0.153 Uiso 1 1 calc R . . . .
C06A C 0.05327(6) 0.54148(5) 0.84027(5) 0.1266(6) Uani 1 1 d . . . . .
H0DA H 0.0499 0.5779 0.8200 0.152 Uiso 1 1 calc R . . . .
C06B C 0.44659(6) 0.22129(6) 1.03940(4) 0.1416(7) Uani 1 1 d . . . . .
H06S H 0.4171 0.1906 1.0388 0.212 Uiso 1 1 calc GR . . . .
H06T H 0.4373 0.2333 1.0729 0.212 Uiso 1 1 calc GR . . . .
H06U H 0.4942 0.2023 1.0260 0.212 Uiso 1 1 calc GR . . . .
C06C C 0.25985(2) -0.02294(2) 0.83036(2) 0.1530(7) Uani 1 1 d D . . . .
H06V H 0.2408 -0.0586 0.8265 0.184 Uiso 1 1 calc R . . . .
C06D C 0.28580(5) 0.82259(6) 0.74764(5) 0.1351(7) Uani 1 1 d . . . . .
H06A H 0.2935 0.8668 0.7456 0.203 Uiso 1 1 calc GR . . . .
H06B H 0.2496 0.8152 0.7778 0.203 Uiso 1 1 calc GR . . . .
H06C H 0.2724 0.8138 0.7200 0.203 Uiso 1 1 calc GR . . . .
C06E C 0.42190(6) 0.94572(6) 0.64471(5) 0.1596(7) Uani 1 1 d . . . . .
H06D H 0.4362 0.9542 0.6096 0.239 Uiso 1 1 calc GR . . . .
H06E H 0.3981 0.9848 0.6616 0.239 Uiso 1 1 calc GR . . . .
H06F H 0.3914 0.9136 0.6530 0.239 Uiso 1 1 calc GR . . . .
C06F C 0.80354(6) 0.00439(5) 0.30535(4) 0.1308(6) Uani 1 1 d . . . . .
H4BA H 0.8138 -0.0118 0.2740 0.157 Uiso 1 1 calc R . . . .
C06G C 0.10058(6) 0.48471(6) 0.89748(5) 0.1363(6) Uani 1 1 d . . . . .
H1DA H 0.1304 0.4814 0.9161 0.164 Uiso 1 1 calc R . . . .
C06H C 0.21040(6) 0.17783(7) 0.75058(6) 0.1873(8) Uani 1 1 d . . . . .
H2DA H 0.2239 0.1760 0.7798 0.281 Uiso 1 1 calc GR . . . .
HT H 0.2485 0.1871 0.7222 0.281 Uiso 1 1 calc GR . . . .
HU H 0.1976 0.1370 0.7467 0.281 Uiso 1 1 calc GR . . . .
C06I C 0.07014(6) 0.05582(6) 0.84266(6) 0.1686(8) Uani 1 1 d . . . . .
H3DA H 0.0997 0.0885 0.8372 0.253 Uiso 1 1 calc GR . . . .
HV H 0.0942 0.0199 0.8219 0.253 Uiso 1 1 calc GR . . . .
HW H 0.0577 0.0415 0.8767 0.253 Uiso 1 1 calc GR . . . .
C06J C 0.10081(7) 0.15355(8) 0.94351(5) 0.1892(8) Uani 1 1 d . . . . .
H4DA H 0.0881 0.1733 0.9750 0.284 Uiso 1 1 calc GR . . . .
HX H 0.1462 0.1289 0.9363 0.284 Uiso 1 1 calc GR . . . .
HY H 0.0679 0.1255 0.9444 0.284 Uiso 1 1 calc GR . . . .
C06K C 0.32739(2) 0.05956(2) 0.79949(2) 0.1662(6) Uani 1 1 d D . . . .
H06W H 0.3554 0.0789 0.7714 0.199 Uiso 1 1 calc R . . . .
C06L C 0.59904(7) 0.67995(7) 0.42468(4) 0.1771(8) Uani 1 1 d . . . . .
H06G H 0.6208 0.7183 0.4170 0.266 Uiso 1 1 calc GR . . . .
H06H H 0.5952 0.6648 0.3951 0.266 Uiso 1 1 calc GR . . . .
H06I H 0.6266 0.6472 0.4382 0.266 Uiso 1 1 calc GR . . . .
C06M C 0.37307(7) 0.32487(7) 1.03454(4) 0.1581(7) Uani 1 1 d . . . . .
H06X H 0.3783 0.3665 1.0185 0.237 Uiso 1 1 calc GR . . . .
H06Y H 0.3696 0.3275 1.0686 0.237 Uiso 1 1 calc GR . . . .
HZ H 0.3318 0.3113 1.0326 0.237 Uiso 1 1 calc GR . . . .
C06N C 0.38228(7) 0.81664(7) 0.56666(7) 0.2379(9) Uani 1 1 d . . . . .
H06J H 0.4222 0.8377 0.5509 0.357 Uiso 1 1 calc GR . . . .
H06K H 0.3444 0.8477 0.5845 0.357 Uiso 1 1 calc GR . . . .
H06L H 0.3696 0.7977 0.5420 0.357 Uiso 1 1 calc GR . . . .
C06O C 0.48420(6) 0.64827(6) 0.46916(5) 0.1931(7) Uani 1 1 d . . . . .
H06M H 0.5000 0.6106 0.4859 0.290 Uiso 1 1 calc GR . . . .
H06N H 0.4809 0.6362 0.4385 0.290 Uiso 1 1 calc GR . . . .
H06O H 0.4394 0.6677 0.4896 0.290 Uiso 1 1 calc GR . . . .
C06P C -0.19064(6) 0.21036(7) 0.68620(4) 0.1584(7) Uani 1 1 d . . . . .
H5DA H -0.2336 0.2168 0.6812 0.190 Uiso 1 1 calc R . . . .
C06Q C 0.57805(7) 0.42600(6) 0.94410(5) 0.1895(7) Uani 1 1 d . . . . .
H06Z H 0.5494 0.4206 0.9778 0.284 Uiso 1 1 calc GR . . . .
H0EA H 0.5932 0.4676 0.9396 0.284 Uiso 1 1 calc GR . . . .
H1EA H 0.6177 0.3929 0.9367 0.284 Uiso 1 1 calc GR . . . .
C06R C 0.49678(7) 0.47481(5) 0.90377(6) 0.1701(8) Uani 1 1 d . . . . .
H06 H 0.4816 0.4659 0.8770 0.255 Uiso 1 1 calc GR . . . .
H2EA H 0.5210 0.5116 0.8951 0.255 Uiso 1 1 calc GR . . . .
H3EA H 0.4573 0.4838 0.9329 0.255 Uiso 1 1 calc GR . . . .
C06S C 0.44403(7) 0.02651(5) 0.92210(5) 0.1565(7) Uani 1 1 d . . . . .
H2AA H 0.3943 0.0329 0.9321 0.235 Uiso 1 1 calc GR . . . .
H4EA H 0.4601 -0.0151 0.9340 0.235 Uiso 1 1 calc GR . . . .
H5EA H 0.4626 0.0287 0.8867 0.235 Uiso 1 1 calc GR . . . .
C06T C 0.24719(2) 0.00033(2) 0.87590(2) 0.1643(7) Uani 1 1 d D . . . .
H3AA H 0.2189 -0.0200 0.9033 0.197 Uiso 1 1 calc R . . . .
C06U C -0.18978(6) 0.04541(6) 0.90136(6) 0.1885(9) Uani 1 1 d . . . . .
H6DA H -0.1666 0.0031 0.9086 0.226 Uiso 1 1 calc R . . . .
C06V C 0.54058(10) 0.92111(7) 0.50458(5) 0.2944(11) Uani 1 1 d . . . . .
H06P H 0.4924 0.9166 0.5142 0.442 Uiso 1 1 calc GR . . . .
H06Q H 0.5528 0.9469 0.4746 0.442 Uiso 1 1 calc GR . . . .
H06R H 0.5490 0.9418 0.5303 0.442 Uiso 1 1 calc GR . . . .
C06W C 0.67678(7) 0.09988(8) 0.76150(6) 0.2384(10) Uani 1 1 d . . . . .
H4AA H 0.6569 0.1365 0.7459 0.358 Uiso 1 1 calc GR . . . .
H6EA H 0.7071 0.0708 0.7366 0.358 Uiso 1 1 calc GR . . . .
H7EA H 0.7026 0.1142 0.7801 0.358 Uiso 1 1 calc GR . . . .
C06Y C 0.29840(2) 0.00527(2) 0.79324(2) 0.1789(7) Uani 1 1 d D . . . .
H5AA H 0.3077 -0.0098 0.7617 0.215 Uiso 1 1 calc R . . . .
C06Z C 0.67904(7) 0.21760(10) 0.53925(6) 0.2510(12) Uani 1 1 d . . . . .
H5BA H 0.6868 0.2553 0.5181 0.376 Uiso 1 1 calc GR . . . .
H8EA H 0.6386 0.2278 0.5675 0.376 Uiso 1 1 calc GR . . . .
H9EA H 0.6722 0.1838 0.5214 0.376 Uiso 1 1 calc GR . . . .
C070 C 0.20606(7) 0.44419(8) 0.63014(4) 0.1825(8) Uani 1 1 d . . . . .
H07J H 0.2456 0.4661 0.6151 0.274 Uiso 1 1 calc GR . . . .
H07K H 0.1698 0.4616 0.6167 0.274 Uiso 1 1 calc GR . . . .
H07L H 0.2190 0.3989 0.6236 0.274 Uiso 1 1 calc GR . . . .
C071 C 0.58625(8) 0.02872(6) 0.76893(5) 0.1782(9) Uani 1 1 d . . . . .
H07M H 0.5420 0.0209 0.7915 0.267 Uiso 1 1 calc GR . . . .
H07N H 0.6149 -0.0118 0.7584 0.267 Uiso 1 1 calc GR . . . .
H07O H 0.5798 0.0532 0.7407 0.267 Uiso 1 1 calc GR . . . .
C072 C 0.73618(7) 0.15226(8) 0.59296(5) 0.2024(9) Uani 1 1 d . . . . .
H07P H 0.7001 0.1265 0.5975 0.304 Uiso 1 1 calc GR . . . .
H07Q H 0.7282 0.1743 0.6229 0.304 Uiso 1 1 calc GR . . . .
H07R H 0.7802 0.1249 0.5849 0.304 Uiso 1 1 calc GR . . . .
C073 C -0.06728(8) 0.05498(7) 0.97853(6) 0.2326(10) Uani 1 1 d . . . . .
H07Z H -0.0521 0.0539 0.9431 0.349 Uiso 1 1 calc GR . . . .
H0FA H -0.1014 0.0266 0.9921 0.349 Uiso 1 1 calc GR . . . .
H1FA H -0.0284 0.0412 0.9901 0.349 Uiso 1 1 calc GR . . . .
C074 C 0.13136(7) 0.24851(11) 0.71325(5) 0.3009(12) Uani 1 1 d . . . . .
H07 H 0.1129 0.2143 0.7038 0.451 Uiso 1 1 calc GR . . . .
H2FA H 0.1709 0.2590 0.6865 0.451 Uiso 1 1 calc GR . . . .
H3FA H 0.0966 0.2859 0.7210 0.451 Uiso 1 1 calc GR . . . .
C075 C 0.36671(7) 0.76342(10) 0.78985(4) 0.2679(12) Uani 1 1 d . . . . .
H07A H 0.4108 0.7362 0.7813 0.402 Uiso 1 1 calc GR . . . .
H07B H 0.3321 0.7406 0.8127 0.402 Uiso 1 1 calc GR . . . .
H07C H 0.3696 0.8017 0.8049 0.402 Uiso 1 1 calc GR . . . .
C076 C 0.69078(7) 0.97412(6) 0.61895(6) 0.2005(8) Uani 1 1 d . . . . .
H07D H 0.6589 0.9557 0.6473 0.301 Uiso 1 1 calc GR . . . .
H07E H 0.6904 1.0187 0.6245 0.301 Uiso 1 1 calc GR . . . .
H07F H 0.7367 0.9511 0.6137 0.301 Uiso 1 1 calc GR . . . .
C077 C -0.09847(10) 0.12249(6) 0.99474(5) 0.2004(10) Uani 1 1 d . . . . .
H077 H -0.0571 0.1297 1.0021 0.240 Uiso 1 1 calc R . . . .
C078 C 0.65666(9) 0.46962(12) 0.17706(6) 0.3100(14) Uani 1 1 d . . . . .
H07S H 0.6121 0.4559 0.1846 0.465 Uiso 1 1 calc GR . . . .
H07T H 0.6640 0.4990 0.1490 0.465 Uiso 1 1 calc GR . . . .
H07U H 0.6584 0.4909 0.2050 0.465 Uiso 1 1 calc GR . . . .
C079 C 0.70878(10) 0.98599(8) 0.53360(6) 0.3742(11) Uani 1 1 d . . . . .
H07G H 0.7262 0.9488 0.5132 0.561 Uiso 1 1 calc GR . . . .
H07H H 0.7469 1.0040 0.5369 0.561 Uiso 1 1 calc GR . . . .
H07I H 0.6821 1.0177 0.5186 0.561 Uiso 1 1 calc GR . . . .
C07A C 0.73508(8) 0.38388(10) 0.11676(5) 0.2305(11) Uani 1 1 d . . . . .
H07V H 0.7756 0.4012 0.0961 0.346 Uiso 1 1 calc GR . . . .
H07W H 0.6991 0.3936 0.1019 0.346 Uiso 1 1 calc GR . . . .
H07X H 0.7461 0.3379 0.1203 0.346 Uiso 1 1 calc GR . . . .
C07B C 1.06200(10) 0.00679(7) 0.32652(7) 0.2994(13) Uani 1 1 d . . . . .
H07Y H 1.0161 0.0085 0.3499 0.449 Uiso 1 1 calc GR . . . .
H4FA H 1.0861 -0.0365 0.3257 0.449 Uiso 1 1 calc GR . . . .
H5FA H 1.0592 0.0196 0.2942 0.449 Uiso 1 1 calc GR . . . .
C07C C -0.14029(9) 0.14207(8) 1.03940(5) 0.3030(11) Uani 1 1 d . . . . .
H7DA H -0.1504 0.1884 1.0390 0.454 Uiso 1 1 calc GR . . . .
H6FA H -0.1178 0.1279 1.0636 0.454 Uiso 1 1 calc GR . . . .
H7FA H -0.1826 0.1240 1.0476 0.454 Uiso 1 1 calc GR . . . .
C07E C -0.25844(9) 0.05761(8) 0.93851(10) 0.3563(19) Uani 1 1 d . . . . .
H8DA H -0.2630 0.0242 0.9638 0.534 Uiso 1 1 calc GR . . . .
H8FA H -0.2934 0.0579 0.9231 0.534 Uiso 1 1 calc GR . . . .
H9FA H -0.2640 0.0987 0.9530 0.534 Uiso 1 1 calc GR . . . .
C07F C -0.20089(9) 0.04325(9) 0.85262(7) 0.3051(12) Uani 1 1 d . . . . .
H9DA H -0.2295 0.0822 0.8473 0.458 Uiso 1 1 calc GR . . . .
H0GA H -0.2234 0.0067 0.8525 0.458 Uiso 1 1 calc GR . . . .
H1GA H -0.1570 0.0395 0.8267 0.458 Uiso 1 1 calc GR . . . .
C13 C 1.15948(7) 0.05462(8) 0.31110(8) 0.3979(12) Uani 1 1 d D . . . .
H13A H 1.1608 0.0558 0.2772 0.597 Uiso 1 1 calc GR . . . .
H13B H 1.1921 0.0190 0.3165 0.597 Uiso 1 1 calc GR . . . .
H13C H 1.1714 0.0943 0.3183 0.597 Uiso 1 1 calc GR . . . .
C4 C 0.26066(8) 0.14349(9) 1.03052(4) 0.2997(10) Uani 1 1 d D . . . .
H4 H 0.2492 0.1095 1.0142 0.360 Uiso 1 1 calc R . . . .
C1 C -0.04611(8) 0.30685(9) 1.04559(6) 0.2412(9) Uani 1 1 d D U . . .
H1 H -0.0801 0.3463 1.0511 0.289 Uiso 1 1 calc R . . . .
C1AA C -0.05906(12) 0.25027(10) 1.07517(9) 0.445(2) Uani 1 1 d D . . . .
H1AB H -0.1059 0.2434 1.0809 0.668 Uiso 1 1 calc GR . . . .
H1AC H -0.0524 0.2550 1.1063 0.668 Uiso 1 1 calc GR . . . .
H1AD H -0.0277 0.2140 1.0585 0.668 Uiso 1 1 calc DGR . . . .
C16 C 0.20969(9) 0.20089(9) 1.04270(7) 0.4427(16) Uani 1 1 d D . . . .
H16A H 0.2196 0.2256 1.0657 0.664 Uiso 1 1 calc DGR . . . .
H16B H 0.1643 0.1887 1.0573 0.664 Uiso 1 1 calc GR . . . .
H16C H 0.2113 0.2265 1.0131 0.664 Uiso 1 1 calc GR . . . .
C42 C 0.27697(7) 0.12486(9) 1.07408(5) 0.3195(12) Uani 1 1 d D . . . .
H42A H 0.3247 0.1056 1.0657 0.479 Uiso 1 1 calc GR . . . .
H42B H 0.2478 0.0942 1.0927 0.479 Uiso 1 1 calc GR . . . .
H42C H 0.2695 0.1622 1.0936 0.479 Uiso 1 1 calc DGR . . . .
C10 C 0.01826(7) 0.30705(11) 1.04431(6) 0.4767(14) Uani 1 1 d D . . . .
H10A H 0.0429 0.2639 1.0398 0.715 Uiso 1 1 calc DGR . . . .
H10B H 0.0182 0.3230 1.0749 0.715 Uiso 1 1 calc GR . . . .
H10C H 0.0406 0.3344 1.0173 0.715 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O017 1.9659(5) . ?
Co01 O01B 1.9536(5) . ?
Co01 O01K 1.9467(6) . ?
Co01 N02B 2.0759(6) . ?
Co02 O013 1.9495(5) . ?
Co02 O01F 1.9572(5) . ?
Co02 O01R 1.9588(5) . ?
Co02 N02F 2.0523(7) . ?
Co03 O010 1.9526(5) . ?
Co03 O016 1.9538(5) . ?
Co03 O01I 1.9487(5) . ?
Co03 N02K 2.0559(8) . ?
Co04 O01Q 1.9501(6) . ?
Co04 O01T 1.9496(6) . ?
Co04 O021 1.9447(5) . ?
Co04 N02J 2.0736(7) . ?
Ti05 Ti06 3.1115(2) . ?
Ti05 Ti08 3.1076(2) . ?
Ti05 O00T 1.9882(4) . ?
Ti05 O00W 2.0235(6) . ?
Ti05 O011 1.9564(5) . ?
Ti05 O019 2.0276(5) . ?
Ti05 O01A 1.9648(6) . ?
Ti05 O01J 1.7834(5) . ?
Ti06 Ti08 3.1006(2) . ?
Ti06 O00T 1.9841(5) . ?
Ti06 O00V 1.9768(5) . ?
Ti06 O00W 2.0245(4) . ?
Ti06 O014 1.9841(5) . ?
Ti06 O01E 2.0060(5) . ?
Ti06 O020 1.7572(6) . ?
Ti07 Ti09 3.1029(2) . ?
Ti07 Ti0A 3.1079(3) . ?
Ti07 O00U 1.9868(6) . ?
Ti07 O012 1.9654(5) . ?
Ti07 O01D 1.9733(5) . ?
Ti07 O01H 2.0219(5) . ?
Ti07 O01P 1.7702(6) . ?
Ti07 O022 2.0194(5) . ?
Ti08 O00T 1.9946(4) . ?
Ti08 O00Z 1.9613(5) . ?
Ti08 O019 2.0244(5) . ?
Ti08 O01E 2.0178(6) . ?
Ti08 O01O 1.9781(6) . ?
Ti08 O027 1.7733(5) . ?
Ti09 Ti0A 3.1070(2) . ?
Ti09 O00U 1.9729(5) . ?
Ti09 O018 1.9655(5) . ?
Ti09 O01G 2.0227(5) . ?
Ti09 O01L 1.9738(6) . ?
Ti09 O022 2.0304(6) . ?
Ti09 O02E 1.7664(5) . ?
Ti0A O00U 2.0001(4) . ?
Ti0A O015 1.9827(6) . ?
Ti0A O01C 1.9653(5) . ?
Ti0A O01G 2.0167(5) . ?
Ti0A O01H 2.0105(6) . ?
Ti0A O024 1.7584(5) . ?
Ti0B Ti0C 3.1117(2) . ?
Ti0B Ti0D 3.1059(3) . ?
Ti0B O00X 1.9833(6) . ?
Ti0B O00Y 1.9728(5) . ?
Ti0B O01N 1.9727(5) . ?
Ti0B O01X 2.0283(5) . ?
Ti0B O025 2.0173(5) . ?
Ti0B O029 1.7622(7) . ?
Ti0C Ti0D 3.1129(3) . ?
Ti0C O00X 1.9895(4) . ?
Ti0C O01W 1.9728(7) . ?
Ti0C O01Y 1.9747(5) . ?
Ti0C O025 2.0105(7) . ?
Ti0C O028 2.0405(5) . ?
Ti0C O02C 1.7625(5) . ?
Ti0D O00X 1.9851(5) . ?
Ti0D O01U 1.9703(7) . ?
Ti0D O01X 2.0402(7) . ?
Ti0D O023 1.9532(5) . ?
Ti0D O028 2.0231(5) . ?
Ti0D O02L 1.7751(6) . ?
Ti0E Ti0F 3.1057(3) . ?
Ti0E Ti0G 3.1066(3) . ?
Ti0E O01M 1.9986(5) . ?
Ti0E O01S 1.9771(6) . ?
Ti0E O01Z 1.9760(6) . ?
Ti0E O02G 2.0027(7) . ?
Ti0E O02H 2.0199(6) . ?
Ti0E O02I 1.7534(5) . ?
Ti0F Ti0G 3.1093(3) . ?
Ti0F O01M 1.9815(6) . ?
Ti0F O01V 1.9757(5) . ?
Ti0F O026 1.9730(6) . ?
Ti0F O02H 2.0138(6) . ?
Ti0F O02M 2.0420(8) . ?
Ti0F O02S 1.7728(7) . ?
Ti0G O01M 1.9853(6) . ?
Ti0G O02A 1.9567(6) . ?
Ti0G O02D 1.9763(5) . ?
Ti0G O02G 2.0283(5) . ?
Ti0G O02M 2.0223(7) . ?
Ti0G O02Q 1.7832(8) . ?
P0H O00V 1.5292(6) . ?
P0H O010 1.5087(6) . ?
P0H O011 1.5410(5) . ?
P0H C02T 1.8100(7) . ?
P0I O012 1.5454(6) . ?
P0I O01C 1.5372(5) . ?
P0I O01K 1.5121(6) . ?
P0I C031 1.7816(8) . ?
P0J O01A 1.5406(5) . ?
P0J O01I 1.5089(6) . ?
P0J O01O 1.5320(5) . ?
P0J C02V 1.7875(9) . ?
P0K O018 1.5378(5) . ?
P0K O01B 1.5008(6) . ?
P0K O01D 1.5459(6) . ?
P0K C02R 1.7919(7) . ?
P0L O00Z 1.5372(5) . ?
P0L O014 1.5393(6) . ?
P0L O016 1.5089(7) . ?
P0L C02Y 1.7884(8) . ?
P0M O00Y 1.5332(6) . ?
P0M O013 1.5063(6) . ?
P0M O01Y 1.5289(5) . ?
P0M C032 1.7791(7) . ?
P00N O015 1.5329(6) . ?
P00N O017 1.5046(5) . ?
P00N O01L 1.5348(5) . ?
P00N C039 1.7958(10) . ?
P00O O01F 1.4987(6) . ?
P00O O01U 1.5346(6) . ?
P00O O01W 1.5437(6) . ?
P00O C03C 1.7880(3) . ?
P00P O01N 1.5334(6) . ?
P00P O01R 1.5054(6) . ?
P00P O023 1.5416(6) . ?
P00P C02W 1.8042(8) . ?
P00Q O01Q 1.5069(5) . ?
P00Q O01Z 1.5279(6) . ?
P00Q O026 1.5282(6) . ?
P00Q C03H 1.7842(10) . ?
P00R O01V 1.5303(6) . ?
P00R O021 1.5086(6) . ?
P00R O02D 1.5457(7) . ?
P00R C038 1.8085(8) . ?
P00S O01S 1.5304(5) . ?
P00S O01T 1.5055(6) . ?
P00S O02A 1.5459(6) . ?
P00S C03M 1.8079(10) . ?
O00W C030 1.4541(10) . ?
O019 C02X 1.4373(9) . ?
O01E C03E 1.4627(11) . ?
O01G C042 1.4372(10) . ?
O01H C04A 1.4438(12) . ?
O01J C068 1.4219(11) . ?
O01P C04J 1.4044(13) . ?
O01X C054 1.4367(12) . ?
O020 C04S 1.4236(12) . ?
O022 C03Y 1.4177(11) . ?
O024 C05G 1.3887(11) . ?
O025 C03N 1.4494(11) . ?
O027 C064 1.3988(12) . ?
O028 C04F 1.4468(10) . ?
O029 C069 1.4092(13) . ?
N02B C02P 1.3277(12) . ?
N02B C02U 1.3304(10) . ?
O02C C04V 1.4445(12) . ?
O02E C05P 1.3947(13) . ?
N02F C03A 1.3509(11) . ?
N02F C03L 1.3331(10) . ?
O02G C05J 1.4587(13) . ?
O02H C04P 1.4532(12) . ?
O02I C061 1.4144(11) . ?
N02J C037 1.3334(13) . ?
N02J C03I 1.3158(11) . ?
N02K C03R 1.3303(11) . ?
N02K C03U 1.3205(11) . ?
O02L C4 1.5606(17) . ?
O02M C077 1.4008(14) . ?
N02N C02Z 1.3371(11) . ?
N02N C04Z 1.4580(16) . ?
N02N C05A 1.4397(12) . ?
N02O C033 1.3374(12) . ?
N02O C04Y 1.4108(15) . ?
N02O C05Y 1.4473(13) . ?
C02P C034 1.3791(12) . ?
O02Q C1 1.594(2) . ?
C02R C03F 1.3720(13) . ?
C02R C03J 1.4023(12) . ?
O02S C06U 1.4010(17) . ?
C02T C036 1.3654(13) . ?
C02T C03V 1.3791(14) . ?
C02U C035 1.3830(12) . ?
C02V C03T 1.3724(12) . ?
C02V C04C 1.3520(14) . ?
C02W C04E 1.3415(15) . ?
C02W C04Q 1.3802(13) . ?
C02X C03Z 1.5141(13) . ?
C02X C04G 1.5067(15) . ?
C02Y C043 1.3714(12) . ?
C02Y C055 1.3179(14) . ?
C02Z C034 1.3853(12) . ?
C02Z C035 1.3790(14) . ?
C030 C048 1.5101(12) . ?
C030 C04B 1.4728(14) . ?
C031 C03W 1.3668(13) . ?
C031 C047 1.3745(16) . ?
C032 C057 1.3506(14) . ?
C032 C05R 1.3133(15) . ?
C033 C03D 1.3868(12) . ?
C033 C03S 1.3911(15) . ?
C036 C03B 1.3940(11) . ?
C037 C03D 1.3663(12) . ?
C038 C04K 1.3395(14) . ?
C038 C05H 1.3705(15) . ?
C039 C03K 1.3835(11) . ?
C039 C03X 1.3707(15) . ?
C03A C041 1.3811(14) . ?
C03B C03P 1.3602(16) . ?
C03C C05U 1.3865(2) . ?
C03C C06K 1.30809(13) . ?
C03E C04D 1.4551(12) . ?
C03E C04N 1.4775(14) . ?
C03F C04I 1.3902(11) . ?
N03G C044 1.3531(14) . ?
N03G C05V 1.4965(14) . ?
N03G C070 1.4468(14) . ?
C03H C03Q 1.3651(11) . ?
C03H C05O 1.3619(16) . ?
C03I C03S 1.3856(13) . ?
C03J C040 1.3893(11) . ?
C03K C04W 1.3718(15) . ?
C03L C045 1.3751(15) . ?
C03M C04U 1.3618(14) . ?
C03M C065 1.3825(17) . ?
C03N C056 1.4640(14) . ?
C03N C05K 1.4953(16) . ?
C03O C040 1.3634(15) . ?
C03O C04I 1.3594(15) . ?
C03P C04M 1.3944(18) . ?
C03Q C046 1.3784(16) . ?
C03R C05Q 1.3615(16) . ?
C03T C060 1.3605(15) . ?
C03U C04O 1.3582(15) . ?
C03V C04M 1.3702(13) . ?
C03W C059 1.3721(14) . ?
C03X C04L 1.3757(17) . ?
C03Y C05X 1.4492(13) . ?
C03Y C06V 1.2929(17) . ?
C041 C044 1.3848(12) . ?
C042 C058 1.4207(16) . ?
C042 C06E 1.3911(18) . ?
C043 C05L 1.4278(14) . ?
C044 C045 1.3528(14) . ?
C046 C05D 1.3437(18) . ?
C047 C04X 1.3910(15) . ?
C049 C04S 1.3869(18) . ?
C04A C051 1.4117(15) . ?
C04A C06N 1.336(2) . ?
C04C C06F 1.4175(17) . ?
C04E C050 1.4244(14) . ?
C04F C05W 1.4916(16) . ?
C04F C06S 1.5059(18) . ?
C04H C05T 1.3402(18) . ?
C04H C05Z 1.2756(18) . ?
C04J C06L 1.4039(15) . ?
C04J C06O 1.4441(19) . ?
C04K C05I 1.3914(13) . ?
C04L C05B 1.3731(13) . ?
C04O C05E 1.3706(15) . ?
C04P C05M 1.4487(19) . ?
C04P C06I 1.4273(19) . ?
C04Q C05C 1.3675(15) . ?
C04R C05L 1.3363(16) . ?
C04R C067 1.3194(15) . ?
C04S C052 1.4448(14) . ?
C04T C05I 1.3557(18) . ?
C04T C05S 1.3251(17) . ?
C04U C06A 1.3993(17) . ?
C04V C06W 1.4611(18) . ?
C04V C071 1.530(2) . ?
C04W C05B 1.3488(18) . ?
C04X C05N 1.3507(18) . ?
C050 C053 1.3472(17) . ?
C053 C05C 1.3760(19) . ?
C054 C06B 1.4473(16) . ?
C054 C06M 1.4606(15) . ?
C055 C067 1.3992(14) . ?
C057 C05T 1.4182(13) . ?
C059 C05N 1.364(2) . ?
C05D C06P 1.3963(14) . ?
C05E C05Q 1.3878(15) . ?
C05E N063 1.3525(16) . ?
C05F C060 1.3192(17) . ?
C05F C06F 1.3669(15) . ?
C05G C06D 1.4401(16) . ?
C05G C075 1.4028(19) . ?
C05H C05S 1.3771(13) . ?
C05J C062 1.4079(19) . ?
C05J C06J 1.4992(19) . ?
C05O C06P 1.3859(18) . ?
C05P C076 1.435(2) . ?
C05P C079 1.2728(19) . ?
C05R C05Z 1.4323(14) . ?
C05U C06T 1.3800(3) . ?
C061 C06H 1.4541(17) . ?
C061 C074 1.411(2) . ?
N063 C078 1.478(2) . ?
N063 C07A 1.4644(18) . ?
C064 C07B 1.353(3) . ?
C064 C13 1.3151(18) . ?
C065 C06G 1.3873(18) . ?
C066 C06A 1.341(2) . ?
C066 C06G 1.3509(17) . ?
C068 C06Z 1.388(2) . ?
C068 C072 1.3867(19) . ?
C069 C06Q 1.370(2) . ?
C069 C06R 1.3875(16) . ?
C06C C06T 1.3568(4) . ?
C06C C06Y 1.2693(2) . ?
C06K C06Y 1.41834(11) . ?
C06U C07E 1.462(2) . ?
C06U C07F 1.492(3) . ?
C073 C077 1.4993(19) . ?
C077 C07C 1.3378(19) . ?
C4 C16 1.447(2) . ?
C4 C42 1.407(2) . ?
C1 C1AA 1.413(3) . ?
C1 C10 1.318(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O017 Co01 N02B 96.63(2) . . ?
O01B Co01 O017 119.27(2) . . ?
O01B Co01 N02B 101.01(2) . . ?
O01K Co01 O017 118.13(2) . . ?
O01K Co01 O01B 115.53(2) . . ?
O01K Co01 N02B 99.13(2) . . ?
O013 Co02 O01F 113.38(2) . . ?
O013 Co02 O01R 119.38(2) . . ?
O013 Co02 N02F 98.29(2) . . ?
O01F Co02 O01R 118.62(2) . . ?
O01F Co02 N02F 104.69(3) . . ?
O01R Co02 N02F 96.76(2) . . ?
O010 Co03 O016 119.03(2) . . ?
O010 Co03 N02K 96.94(2) . . ?
O016 Co03 N02K 98.93(2) . . ?
O01I Co03 O010 120.11(2) . . ?
O01I Co03 O016 113.32(2) . . ?
O01I Co03 N02K 101.84(3) . . ?
O01Q Co04 N02J 95.46(3) . . ?
O01T Co04 O01Q 116.93(2) . . ?
O01T Co04 N02J 101.86(3) . . ?
O021 Co04 O01Q 120.09(3) . . ?
O021 Co04 O01T 114.93(3) . . ?
O021 Co04 N02J 101.35(2) . . ?
Ti08 Ti05 Ti06 59.810(5) . . ?
O00T Ti05 Ti06 38.389(16) . . ?
O00T Ti05 Ti08 38.789(13) . . ?
O00T Ti05 O00W 77.64(2) . . ?
O00T Ti05 O019 78.110(18) . . ?
O00W Ti05 Ti06 39.778(13) . . ?
O00W Ti05 Ti08 85.428(13) . . ?
O00W Ti05 O019 87.47(2) . . ?
O011 Ti05 Ti06 81.568(15) . . ?
O011 Ti05 Ti08 125.749(14) . . ?
O011 Ti05 O00T 87.207(19) . . ?
O011 Ti05 O00W 87.33(2) . . ?
O011 Ti05 O019 165.167(19) . . ?
O011 Ti05 O01A 93.38(2) . . ?
O019 Ti05 Ti06 85.558(15) . . ?
O019 Ti05 Ti08 39.882(13) . . ?
O01A Ti05 Ti06 125.581(15) . . ?
O01A Ti05 Ti08 82.049(14) . . ?
O01A Ti05 O00T 87.48(2) . . ?
O01A Ti05 O00W 165.058(19) . . ?
O01A Ti05 O019 88.12(2) . . ?
O01J Ti05 Ti06 138.15(2) . . ?
O01J Ti05 Ti08 141.407(17) . . ?
O01J Ti05 O00T 176.48(3) . . ?
O01J Ti05 O00W 98.85(2) . . ?
O01J Ti05 O011 92.83(2) . . ?
O01J Ti05 O019 101.70(2) . . ?
O01J Ti05 O01A 96.03(2) . . ?
Ti08 Ti06 Ti05 60.033(5) . . ?
O00T Ti06 Ti05 38.483(13) . . ?
O00T Ti06 Ti08 38.924(13) . . ?
O00T Ti06 O00W 77.71(2) . . ?
O00T Ti06 O014 86.83(2) . . ?
O00T Ti06 O01E 78.08(2) . . ?
O00V Ti06 Ti05 81.502(15) . . ?
O00V Ti06 Ti08 125.752(18) . . ?
O00V Ti06 O00T 87.09(2) . . ?
O00V Ti06 O00W 87.360(19) . . ?
O00V Ti06 O014 93.10(2) . . ?
O00V Ti06 O01E 165.03(2) . . ?
O00W Ti06 Ti05 39.755(17) . . ?
O00W Ti06 Ti08 85.601(15) . . ?
O014 Ti06 Ti05 125.015(18) . . ?
O014 Ti06 Ti08 81.562(15) . . ?
O014 Ti06 O00W 164.50(2) . . ?
O014 Ti06 O01E 88.14(2) . . ?
O01E Ti06 Ti05 85.573(15) . . ?
O01E Ti06 Ti08 39.734(18) . . ?
O01E Ti06 O00W 87.514(19) . . ?
O020 Ti06 Ti05 141.515(17) . . ?
O020 Ti06 Ti08 139.063(17) . . ?
O020 Ti06 O00T 177.92(2) . . ?
O020 Ti06 O00V 94.97(2) . . ?
O020 Ti06 O00W 102.04(2) . . ?
O020 Ti06 O014 93.36(2) . . ?
O020 Ti06 O01E 99.85(2) . . ?
Ti09 Ti07 Ti0A 60.035(6) . . ?
O00U Ti07 Ti09 38.247(13) . . ?
O00U Ti07 Ti0A 38.938(13) . . ?
O00U Ti07 O01H 77.79(2) . . ?
O00U Ti07 O022 77.89(2) . . ?
O012 Ti07 Ti09 125.495(19) . . ?
O012 Ti07 Ti0A 81.673(15) . . ?
O012 Ti07 O00U 87.52(2) . . ?
O012 Ti07 O01D 92.62(2) . . ?
O012 Ti07 O01H 87.698(19) . . ?
O012 Ti07 O022 165.37(2) . . ?
O01D Ti07 Ti09 81.815(18) . . ?
O01D Ti07 Ti0A 125.385(19) . . ?
O01D Ti07 O00U 86.82(2) . . ?
O01D Ti07 O01H 164.58(3) . . ?
O01D Ti07 O022 87.75(2) . . ?
O01H Ti07 Ti09 85.456(18) . . ?
O01H Ti07 Ti0A 39.446(17) . . ?
O01P Ti07 Ti09 139.228(18) . . ?
O01P Ti07 Ti0A 139.684(17) . . ?
O01P Ti07 O00U 176.76(2) . . ?
O01P Ti07 O012 95.17(3) . . ?
O01P Ti07 O01D 94.84(2) . . ?
O01P Ti07 O01H 100.49(2) . . ?
O01P Ti07 O022 99.37(2) . . ?
O022 Ti07 Ti09 40.119(17) . . ?
O022 Ti07 Ti0A 86.196(14) . . ?
O022 Ti07 O01H 88.11(2) . . ?
Ti06 Ti08 Ti05 60.156(5) . . ?
O00T Ti08 Ti05 38.641(13) . . ?
O00T Ti08 Ti06 38.681(16) . . ?
O00T Ti08 O019 78.039(18) . . ?
O00T Ti08 O01E 77.56(2) . . ?
O00Z Ti08 Ti05 125.241(15) . . ?
O00Z Ti08 Ti06 81.671(16) . . ?
O00Z Ti08 O00T 86.943(19) . . ?
O00Z Ti08 O019 164.948(19) . . ?
O00Z Ti08 O01E 88.11(2) . . ?
O00Z Ti08 O01O 92.07(2) . . ?
O019 Ti08 Ti05 39.958(14) . . ?
O019 Ti08 Ti06 85.903(15) . . ?
O01E Ti08 Ti05 85.486(14) . . ?
O01E Ti08 Ti06 39.457(14) . . ?
O01E Ti08 O019 87.67(2) . . ?
O01O Ti08 Ti05 81.031(14) . . ?
O01O Ti08 Ti06 124.409(14) . . ?
O01O Ti08 O00T 86.07(2) . . ?
O01O Ti08 O019 87.95(2) . . ?
O01O Ti08 O01E 163.606(19) . . ?
O027 Ti08 Ti05 137.714(17) . . ?
O027 Ti08 Ti06 141.30(2) . . ?
O027 Ti08 O00T 176.24(2) . . ?
O027 Ti08 O00Z 96.78(2) . . ?
O027 Ti08 O019 98.23(2) . . ?
O027 Ti08 O01E 102.00(3) . . ?
O027 Ti08 O01O 94.26(3) . . ?
Ti07 Ti09 Ti0A 60.063(6) . . ?
O00U Ti09 Ti07 38.567(15) . . ?
O00U Ti09 Ti0A 38.867(12) . . ?
O00U Ti09 O01G 77.994(19) . . ?
O00U Ti09 O01L 87.32(2) . . ?
O00U Ti09 O022 77.95(2) . . ?
O018 Ti09 Ti07 81.592(18) . . ?
O018 Ti09 Ti0A 125.370(16) . . ?
O018 Ti09 O00U 86.81(2) . . ?
O018 Ti09 O01G 164.77(2) . . ?
O018 Ti09 O01L 92.92(2) . . ?
O018 Ti09 O022 87.41(2) . . ?
O01G Ti09 Ti07 85.791(18) . . ?
O01G Ti09 Ti0A 39.649(14) . . ?
O01G Ti09 O022 88.36(2) . . ?
O01L Ti09 Ti07 125.612(16) . . ?
O01L Ti09 Ti0A 81.730(15) . . ?
O01L Ti09 O01G 87.49(2) . . ?
O01L Ti09 O022 165.23(2) . . ?
O022 Ti09 Ti07 39.859(14) . . ?
O022 Ti09 Ti0A 86.038(15) . . ?
O02E Ti09 Ti07 139.56(2) . . ?
O02E Ti09 Ti0A 138.440(17) . . ?
O02E Ti09 O00U 176.30(3) . . ?
O02E Ti09 O018 96.10(2) . . ?
O02E Ti09 O01G 99.04(2) . . ?
O02E Ti09 O01L 94.79(3) . . ?
O02E Ti09 O022 99.86(3) . . ?
Ti09 Ti0A Ti07 59.902(6) . . ?
O00U Ti0A Ti07 38.629(17) . . ?
O00U Ti0A Ti09 38.240(13) . . ?
O00U Ti0A O01G 77.513(18) . . ?
O00U Ti0A O01H 77.75(2) . . ?
O015 Ti0A Ti07 125.524(14) . . ?
O015 Ti0A Ti09 81.721(15) . . ?
O015 Ti0A O00U 87.22(2) . . ?
O015 Ti0A O01G 87.49(2) . . ?
O015 Ti0A O01H 164.904(19) . . ?
O01C Ti0A Ti07 81.711(15) . . ?
O01C Ti0A Ti09 124.396(14) . . ?
O01C Ti0A O00U 86.562(18) . . ?
O01C Ti0A O015 91.81(2) . . ?
O01C Ti0A O01G 164.075(19) . . ?
O01C Ti0A O01H 88.73(2) . . ?
O01G Ti0A Ti07 85.754(15) . . ?
O01G Ti0A Ti09 39.791(13) . . ?
O01H Ti0A Ti07 39.714(13) . . ?
O01H Ti0A Ti09 85.530(15) . . ?
O01H Ti0A O01G 87.87(2) . . ?
O024 Ti0A Ti07 138.57(2) . . ?
O024 Ti0A Ti09 140.626(19) . . ?
O024 Ti0A O00U 176.64(3) . . ?
O024 Ti0A O015 95.75(3) . . ?
O024 Ti0A O01C 94.89(2) . . ?
O024 Ti0A O01G 101.02(2) . . ?
O024 Ti0A O01H 99.24(3) . . ?
Ti0D Ti0B Ti0C 60.088(6) . . ?
O00X Ti0B Ti0C 38.513(13) . . ?
O00X Ti0B Ti0D 38.516(13) . . ?
O00X Ti0B O01X 78.26(2) . . ?
O00X Ti0B O025 77.22(2) . . ?
O00Y Ti0B Ti0C 81.241(16) . . ?
O00Y Ti0B Ti0D 124.828(19) . . ?
O00Y Ti0B O00X 86.65(2) . . ?
O00Y Ti0B O01X 164.82(3) . . ?
O00Y Ti0B O025 88.06(2) . . ?
O01N Ti0B Ti0C 125.342(19) . . ?
O01N Ti0B Ti0D 81.289(16) . . ?
O01N Ti0B O00X 87.12(2) . . ?
O01N Ti0B O00Y 93.06(2) . . ?
O01N Ti0B O01X 87.83(2) . . ?
O01N Ti0B O025 164.22(3) . . ?
O01X Ti0B Ti0C 85.892(17) . . ?
O01X Ti0B Ti0D 40.378(19) . . ?
O025 Ti0B Ti0C 39.337(18) . . ?
O025 Ti0B Ti0D 85.157(16) . . ?
O025 Ti0B O01X 87.06(2) . . ?
O029 Ti0B Ti0C 140.784(17) . . ?
O029 Ti0B Ti0D 140.219(18) . . ?
O029 Ti0B O00X 178.34(2) . . ?
O029 Ti0B O00Y 94.73(2) . . ?
O029 Ti0B O01N 93.73(2) . . ?
O029 Ti0B O01X 100.34(3) . . ?
O029 Ti0B O025 101.87(3) . . ?
Ti0B Ti0C Ti0D 59.864(6) . . ?
O00X Ti0C Ti0B 38.371(17) . . ?
O00X Ti0C Ti0D 38.394(13) . . ?
O00X Ti0C O025 77.24(2) . . ?
O00X Ti0C O028 77.64(2) . . ?
O01W Ti0C Ti0B 125.305(15) . . ?
O01W Ti0C Ti0D 81.718(15) . . ?
O01W Ti0C O00X 87.26(2) . . ?
O01W Ti0C O01Y 92.66(2) . . ?
O01W Ti0C O025 164.42(2) . . ?
O01W Ti0C O028 87.66(2) . . ?
O01Y Ti0C Ti0B 81.621(16) . . ?
O01Y Ti0C Ti0D 125.174(15) . . ?
O01Y Ti0C O00X 87.11(2) . . ?
O01Y Ti0C O025 88.20(2) . . ?
O01Y Ti0C O028 164.72(2) . . ?
O025 Ti0C Ti0B 39.495(15) . . ?
O025 Ti0C Ti0D 85.076(14) . . ?
O025 Ti0C O028 87.47(2) . . ?
O028 Ti0C Ti0B 85.734(16) . . ?
O028 Ti0C Ti0D 39.794(15) . . ?
O02C Ti0C Ti0B 138.90(2) . . ?
O02C Ti0C Ti0D 140.44(2) . . ?
O02C Ti0C O00X 176.69(3) . . ?
O02C Ti0C O01W 95.64(3) . . ?
O02C Ti0C O01Y 94.33(2) . . ?
O02C Ti0C O025 99.81(3) . . ?
O02C Ti0C O028 100.84(2) . . ?
Ti0B Ti0D Ti0C 60.048(6) . . ?
O00X Ti0D Ti0B 38.475(17) . . ?
O00X Ti0D Ti0C 38.496(13) . . ?
O00X Ti0D O01X 77.94(2) . . ?
O00X Ti0D O028 78.15(2) . . ?
O01U Ti0D Ti0B 125.056(16) . . ?
O01U Ti0D Ti0C 81.467(15) . . ?
O01U Ti0D O00X 86.92(2) . . ?
O01U Ti0D O01X 164.78(2) . . ?
O01U Ti0D O028 87.70(2) . . ?
O01X Ti0D Ti0B 40.093(14) . . ?
O01X Ti0D Ti0C 85.662(14) . . ?
O023 Ti0D Ti0B 81.922(17) . . ?
O023 Ti0D Ti0C 125.905(15) . . ?
O023 Ti0D O00X 87.73(2) . . ?
O023 Ti0D O01U 92.83(2) . . ?
O023 Ti0D O01X 88.14(2) . . ?
O023 Ti0D O028 165.82(2) . . ?
O028 Ti0D Ti0B 86.176(17) . . ?
O028 Ti0D Ti0C 40.205(15) . . ?
O028 Ti0D O01X 87.69(2) . . ?
O02L Ti0D Ti0B 140.41(3) . . ?
O02L Ti0D Ti0C 139.46(2) . . ?
O02L Ti0D O00X 177.35(3) . . ?
O02L Ti0D O01U 94.42(3) . . ?
O02L Ti0D O01X 100.65(3) . . ?
O02L Ti0D O023 94.48(2) . . ?
O02L Ti0D O028 99.61(2) . . ?
Ti0F Ti0E Ti0G 60.068(7) . . ?
O01M Ti0E Ti0F 38.513(16) . . ?
O01M Ti0E Ti0G 38.606(18) . . ?
O01M Ti0E O02G 77.90(2) . . ?
O01M Ti0E O02H 77.55(2) . . ?
O01S Ti0E Ti0F 124.391(15) . . ?
O01S Ti0E Ti0G 81.307(16) . . ?
O01S Ti0E O01M 86.26(2) . . ?
O01S Ti0E O02G 88.40(3) . . ?
O01S Ti0E O02H 163.79(2) . . ?
O01Z Ti0E Ti0F 81.379(16) . . ?
O01Z Ti0E Ti0G 125.248(15) . . ?
O01Z Ti0E O01M 86.95(2) . . ?
O01Z Ti0E O01S 92.24(2) . . ?
O01Z Ti0E O02G 164.77(2) . . ?
O01Z Ti0E O02H 87.46(3) . . ?
O02G Ti0E Ti0F 85.704(19) . . ?
O02G Ti0E Ti0G 39.885(15) . . ?
O02G Ti0E O02H 87.72(3) . . ?
O02H Ti0E Ti0F 39.581(15) . . ?
O02H Ti0E Ti0G 85.641(19) . . ?
O02I Ti0E Ti0F 141.00(2) . . ?
O02I Ti0E Ti0G 138.86(2) . . ?
O02I Ti0E O01M 177.22(3) . . ?
O02I Ti0E O01S 94.51(3) . . ?
O02I Ti0E O01Z 95.69(3) . . ?
O02I Ti0E O02G 99.44(3) . . ?
O02I Ti0E O02H 101.65(3) . . ?
Ti0E Ti0F Ti0G 59.981(7) . . ?
O01M Ti0F Ti0E 38.909(13) . . ?
O01M Ti0F Ti0G 38.430(17) . . ?
O01M Ti0F O02H 78.08(2) . . ?
O01M Ti0F O02M 77.85(3) . . ?
O01V Ti0F Ti0E 125.344(19) . . ?
O01V Ti0F Ti0G 81.34(2) . . ?
O01V Ti0F O01M 86.71(2) . . ?
O01V Ti0F O02H 164.70(3) . . ?
O01V Ti0F O02M 86.78(3) . . ?
O026 Ti0F Ti0E 81.668(18) . . ?
O026 Ti0F Ti0G 125.387(18) . . ?
O026 Ti0F O01M 87.23(2) . . ?
O026 Ti0F O01V 93.23(2) . . ?
O026 Ti0F O02H 87.72(3) . . ?
O026 Ti0F O02M 165.06(3) . . ?
O02H Ti0F Ti0E 39.723(17) . . ?
O02H Ti0F Ti0G 85.67(2) . . ?
O02H Ti0F O02M 88.40(3) . . ?
O02M Ti0F Ti0E 86.142(19) . . ?
O02M Ti0F Ti0G 39.86(2) . . ?
O02S Ti0F Ti0E 139.22(2) . . ?
O02S Ti0F Ti0G 140.15(3) . . ?
O02S Ti0F O01M 177.33(3) . . ?
O02S Ti0F O01V 95.32(3) . . ?
O02S Ti0F O026 94.38(3) . . ?
O02S Ti0F O02H 99.83(3) . . ?
O02S Ti0F O02M 100.50(3) . . ?
Ti0E Ti0G Ti0F 59.952(7) . . ?
O01M Ti0G Ti0E 38.912(14) . . ?
O01M Ti0G Ti0F 38.342(16) . . ?
O01M Ti0G O02G 77.61(2) . . ?
O01M Ti0G O02M 78.23(3) . . ?
O02A Ti0G Ti0E 81.757(17) . . ?
O02A Ti0G Ti0F 124.47(2) . . ?
O02A Ti0G O01M 86.50(2) . . ?
O02A Ti0G O02D 92.52(2) . . ?
O02A Ti0G O02G 88.78(2) . . ?
O02A Ti0G O02M 164.73(3) . . ?
O02D Ti0G Ti0E 126.25(2) . . ?
O02D Ti0G Ti0F 81.79(2) . . ?
O02D Ti0G O01M 87.59(2) . . ?
O02D Ti0G O02G 165.04(3) . . ?
O02D Ti0G O02M 86.65(3) . . ?
O02G Ti0G Ti0E 39.283(19) . . ?
O02G Ti0G Ti0F 85.19(2) . . ?
O02M Ti0G Ti0E 86.447(18) . . ?
O02M Ti0G Ti0F 40.33(2) . . ?
O02M Ti0G O02G 88.19(3) . . ?
O02Q Ti0G Ti0E 138.66(2) . . ?
O02Q Ti0G Ti0F 141.14(3) . . ?
O02Q Ti0G O01M 177.32(3) . . ?
O02Q Ti0G O02A 94.28(3) . . ?
O02Q Ti0G O02D 94.93(3) . . ?
O02Q Ti0G O02G 99.83(3) . . ?
O02Q Ti0G O02M 100.98(3) . . ?
O00V P0H O011 111.16(3) . . ?
O00V P0H C02T 106.04(4) . . ?
O010 P0H O00V 112.67(3) . . ?
O010 P0H O011 111.59(3) . . ?
O010 P0H C02T 109.14(4) . . ?
O011 P0H C02T 105.83(3) . . ?
O012 P0I C031 106.72(4) . . ?
O01C P0I O012 111.00(3) . . ?
O01C P0I C031 106.04(3) . . ?
O01K P0I O012 112.87(3) . . ?
O01K P0I O01C 111.84(3) . . ?
O01K P0I C031 107.95(3) . . ?
O01A P0J C02V 106.12(3) . . ?
O01I P0J O01A 112.10(3) . . ?
O01I P0J O01O 112.66(3) . . ?
O01I P0J C02V 108.68(4) . . ?
O01O P0J O01A 110.70(3) . . ?
O01O P0J C02V 106.16(3) . . ?
O018 P0K O01D 110.55(3) . . ?
O018 P0K C02R 105.31(4) . . ?
O01B P0K O018 113.20(3) . . ?
O01B P0K O01D 111.97(3) . . ?
O01B P0K C02R 108.34(3) . . ?
O01D P0K C02R 107.04(4) . . ?
O00Z P0L O014 110.35(3) . . ?
O00Z P0L C02Y 105.53(3) . . ?
O014 P0L C02Y 108.86(4) . . ?
O016 P0L O00Z 113.15(3) . . ?
O016 P0L O014 112.29(3) . . ?
O016 P0L C02Y 106.26(4) . . ?
O00Y P0M C032 106.32(4) . . ?
O013 P0M O00Y 112.15(3) . . ?
O013 P0M O01Y 112.02(3) . . ?
O013 P0M C032 108.04(4) . . ?
O01Y P0M O00Y 111.00(3) . . ?
O01Y P0M C032 106.97(3) . . ?
O015 P00N O01L 111.63(3) . . ?
O015 P00N C039 105.56(3) . . ?
O017 P00N O015 113.07(3) . . ?
O017 P00N O01L 112.10(3) . . ?
O017 P00N C039 107.61(4) . . ?
O01L P00N C039 106.33(4) . . ?
O01F P00O O01U 113.12(3) . . ?
O01F P00O O01W 112.56(3) . . ?
O01F P00O C03C 108.17(3) . . ?
O01U P00O O01W 110.97(4) . . ?
O01U P00O C03C 104.94(2) . . ?
O01W P00O C03C 106.53(2) . . ?
O01N P00P O023 110.90(3) . . ?
O01N P00P C02W 106.54(4) . . ?
O01R P00P O01N 112.66(3) . . ?
O01R P00P O023 112.35(4) . . ?
O01R P00P C02W 108.37(4) . . ?
O023 P00P C02W 105.56(3) . . ?
O01Q P00Q O01Z 113.02(3) . . ?
O01Q P00Q O026 111.27(3) . . ?
O01Q P00Q C03H 107.67(4) . . ?
O01Z P00Q O026 111.33(3) . . ?
O01Z P00Q C03H 105.53(3) . . ?
O026 P00Q C03H 107.64(4) . . ?
O01V P00R O02D 110.65(3) . . ?
O01V P00R C038 105.33(4) . . ?
O021 P00R O01V 113.50(4) . . ?
O021 P00R O02D 112.47(4) . . ?
O021 P00R C038 107.38(4) . . ?
O02D P00R C038 106.98(4) . . ?
O01S P00S O02A 110.48(3) . . ?
O01S P00S C03M 107.90(4) . . ?
O01T P00S O01S 112.62(4) . . ?
O01T P00S O02A 112.76(3) . . ?
O01T P00S C03M 107.57(4) . . ?
O02A P00S C03M 105.06(4) . . ?
Ti05 O00T Ti08 102.57(2) . . ?
Ti06 O00T Ti05 103.13(2) . . ?
Ti06 O00T Ti08 102.40(2) . . ?
Ti07 O00U Ti0A 102.43(2) . . ?
Ti09 O00U Ti07 103.19(2) . . ?
Ti09 O00U Ti0A 102.892(19) . . ?
P0H O00V Ti06 127.52(3) . . ?
Ti05 O00W Ti06 100.47(2) . . ?
C030 O00W Ti05 125.51(4) . . ?
C030 O00W Ti06 132.86(5) . . ?
Ti0B O00X Ti0C 103.12(2) . . ?
Ti0B O00X Ti0D 103.01(2) . . ?
Ti0D O00X Ti0C 103.11(2) . . ?
P0M O00Y Ti0B 127.31(3) . . ?
P0L O00Z Ti08 126.84(3) . . ?
P0H O010 Co03 126.05(3) . . ?
P0H O011 Ti05 128.01(3) . . ?
P0I O012 Ti07 126.52(3) . . ?
P0M O013 Co02 130.40(3) . . ?
P0L O014 Ti06 126.03(3) . . ?
P00N O015 Ti0A 126.55(3) . . ?
P0L O016 Co03 130.40(3) . . ?
P00N O017 Co01 126.74(4) . . ?
P0K O018 Ti09 127.49(3) . . ?
Ti08 O019 Ti05 100.16(2) . . ?
C02X O019 Ti05 132.66(4) . . ?
C02X O019 Ti08 125.71(4) . . ?
P0J O01A Ti05 126.64(3) . . ?
P0K O01B Co01 127.69(3) . . ?
P0I O01C Ti0A 127.31(3) . . ?
P0K O01D Ti07 126.83(3) . . ?
Ti06 O01E Ti08 100.81(2) . . ?
C03E O01E Ti06 125.39(5) . . ?
C03E O01E Ti08 132.84(5) . . ?
P00O O01F Co02 128.98(4) . . ?
Ti0A O01G Ti09 100.56(2) . . ?
C042 O01G Ti09 126.07(5) . . ?
C042 O01G Ti0A 131.10(5) . . ?
Ti0A O01H Ti07 100.84(2) . . ?
C04A O01H Ti07 130.18(5) . . ?
C04A O01H Ti0A 127.68(5) . . ?
P0J O01I Co03 128.41(4) . . ?
C068 O01J Ti05 150.56(6) . . ?
P0I O01K Co01 128.42(3) . . ?
P00N O01L Ti09 126.88(4) . . ?
Ti0F O01M Ti0E 102.58(2) . . ?
Ti0F O01M Ti0G 103.23(2) . . ?
Ti0G O01M Ti0E 102.48(3) . . ?
P00P O01N Ti0B 127.49(3) . . ?
P0J O01O Ti08 127.84(3) . . ?
C04J O01P Ti07 162.04(6) . . ?
P00Q O01Q Co04 128.23(4) . . ?
P00P O01R Co02 127.21(3) . . ?
P00S O01S Ti0E 127.26(3) . . ?
P00S O01T Co04 128.61(3) . . ?
P00O O01U Ti0D 126.97(3) . . ?
P00R O01V Ti0F 127.18(4) . . ?
P00O O01W Ti0C 126.28(3) . . ?
Ti0B O01X Ti0D 99.53(3) . . ?
C054 O01X Ti0B 125.54(6) . . ?
C054 O01X Ti0D 132.77(5) . . ?
P0M O01Y Ti0C 126.74(3) . . ?
P00Q O01Z Ti0E 127.36(3) . . ?
C04S O020 Ti06 152.97(7) . . ?
P00R O021 Co04 128.59(3) . . ?
Ti07 O022 Ti09 100.02(2) . . ?
C03Y O022 Ti07 127.97(6) . . ?
C03Y O022 Ti09 130.48(6) . . ?
P00P O023 Ti0D 127.33(3) . . ?
C05G O024 Ti0A 156.26(6) . . ?
Ti0C O025 Ti0B 101.17(3) . . ?
C03N O025 Ti0B 131.61(5) . . ?
C03N O025 Ti0C 126.63(5) . . ?
P00Q O026 Ti0F 127.16(4) . . ?
C064 O027 Ti08 163.42(8) . . ?
Ti0D O028 Ti0C 100.00(2) . . ?
C04F O028 Ti0C 131.51(5) . . ?
C04F O028 Ti0D 126.92(4) . . ?
C069 O029 Ti0B 153.63(7) . . ?
P00S O02A Ti0G 127.39(4) . . ?
C02P N02B Co01 122.16(5) . . ?
C02P N02B C02U 116.44(7) . . ?
C02U N02B Co01 121.38(6) . . ?
C04V O02C Ti0C 163.10(7) . . ?
P00R O02D Ti0G 125.93(3) . . ?
C05P O02E Ti09 158.64(7) . . ?
C03A N02F Co02 123.67(5) . . ?
C03L N02F Co02 122.04(6) . . ?
C03L N02F C03A 114.07(8) . . ?
Ti0E O02G Ti0G 100.83(3) . . ?
C05J O02G Ti0E 125.76(5) . . ?
C05J O02G Ti0G 132.99(6) . . ?
Ti0F O02H Ti0E 100.70(2) . . ?
C04P O02H Ti0E 132.06(5) . . ?
C04P O02H Ti0F 125.86(6) . . ?
C061 O02I Ti0E 153.66(7) . . ?
C037 N02J Co04 121.63(5) . . ?
C03I N02J Co04 123.14(7) . . ?
C03I N02J C037 115.22(8) . . ?
C03R N02K Co03 124.82(6) . . ?
C03U N02K Co03 120.47(6) . . ?
C03U N02K C03R 114.70(8) . . ?
C4 O02L Ti0D 143.32(7) . . ?
Ti0G O02M Ti0F 99.82(3) . . ?
C077 O02M Ti0F 126.80(9) . . ?
C077 O02M Ti0G 130.28(8) . . ?
C02Z N02N C04Z 120.22(8) . . ?
C02Z N02N C05A 123.18(9) . . ?
C05A N02N C04Z 116.51(8) . . ?
C033 N02O C04Y 121.19(8) . . ?
C033 N02O C05Y 121.76(9) . . ?
C04Y N02O C05Y 117.05(8) . . ?
N02B C02P C034 124.42(7) . . ?
C1 O02Q Ti0G 139.00(8) . . ?
C03F C02R P0K 122.20(6) . . ?
C03F C02R C03J 117.75(7) . . ?
C03J C02R P0K 120.04(6) . . ?
C06U O02S Ti0F 159.17(8) . . ?
C036 C02T P0H 122.09(6) . . ?
C036 C02T C03V 119.22(7) . . ?
C03V C02T P0H 118.65(7) . . ?
N02B C02U C035 122.55(9) . . ?
C03T C02V P0J 122.47(7) . . ?
C04C C02V P0J 120.31(7) . . ?
C04C C02V C03T 117.23(9) . . ?
C04E C02W P00P 121.53(7) . . ?
C04E C02W C04Q 118.67(8) . . ?
C04Q C02W P00P 119.60(8) . . ?
O019 C02X C03Z 109.93(7) . . ?
O019 C02X C04G 110.31(8) . . ?
C04G C02X C03Z 111.25(8) . . ?
C043 C02Y P0L 121.82(7) . . ?
C055 C02Y P0L 121.67(7) . . ?
C055 C02Y C043 116.52(8) . . ?
N02N C02Z C034 123.45(9) . . ?
N02N C02Z C035 120.72(8) . . ?
C035 C02Z C034 115.82(8) . . ?
O00W C030 C048 109.92(7) . . ?
O00W C030 C04B 111.66(6) . . ?
C04B C030 C048 115.13(9) . . ?
C03W C031 P0I 121.46(8) . . ?
C03W C031 C047 116.81(8) . . ?
C047 C031 P0I 121.67(7) . . ?
C057 C032 P0M 122.52(8) . . ?
C05R C032 P0M 122.75(7) . . ?
C05R C032 C057 114.49(8) . . ?
N02O C033 C03D 124.01(9) . . ?
N02O C033 C03S 122.48(8) . . ?
C03D C033 C03S 113.50(8) . . ?
C02P C034 C02Z 119.51(9) . . ?
C02Z C035 C02U 121.23(8) . . ?
C02T C036 C03B 120.10(9) . . ?
N02J C037 C03D 123.76(8) . . ?
C04K C038 P00R 121.68(8) . . ?
C04K C038 C05H 117.90(8) . . ?
C05H C038 P00R 120.42(7) . . ?
C03K C039 P00N 121.56(8) . . ?
C03X C039 P00N 121.59(6) . . ?
C03X C039 C03K 116.85(9) . . ?
N02F C03A C041 123.24(7) . . ?
C03P C03B C036 120.26(10) . . ?
C05U C03C P00O 121.120(15) . . ?
C06K C03C P00O 123.336(9) . . ?
C06K C03C C05U 115.522(14) . . ?
C037 C03D C033 122.13(10) . . ?
O01E C03E C04N 110.74(8) . . ?
C04D C03E O01E 110.81(9) . . ?
C04D C03E C04N 116.52(7) . . ?
C02R C03F C04I 121.48(9) . . ?
C044 N03G C05V 120.42(9) . . ?
C044 N03G C070 121.62(9) . . ?
C070 N03G C05V 117.40(10) . . ?
C03Q C03H P00Q 122.70(8) . . ?
C05O C03H P00Q 120.62(6) . . ?
C05O C03H C03Q 116.67(10) . . ?
N02J C03I C03S 124.56(10) . . ?
C040 C03J C02R 120.68(9) . . ?
C04W C03K C039 122.51(10) . . ?
N02F C03L C045 126.02(9) . . ?
C04U C03M P00S 120.55(9) . . ?
C04U C03M C065 119.46(10) . . ?
C065 C03M P00S 119.97(7) . . ?
O025 C03N C056 111.42(8) . . ?
O025 C03N C05K 110.30(7) . . ?
C056 C03N C05K 112.91(10) . . ?
C04I C03O C040 121.34(8) . . ?
C03B C03P C04M 120.01(9) . . ?
C03H C03Q C046 122.53(10) . . ?
N02K C03R C05Q 125.40(9) . . ?
C03I C03S C033 120.78(9) . . ?
C060 C03T C02V 122.11(10) . . ?
N02K C03U C04O 124.45(9) . . ?
C04M C03V C02T 121.44(11) . . ?
C031 C03W C059 123.15(12) . . ?
C039 C03X C04L 121.57(8) . . ?
O022 C03Y C05X 112.59(8) . . ?
C06V C03Y O022 115.71(9) . . ?
C06V C03Y C05X 122.15(11) . . ?
C03O C040 C03J 119.34(9) . . ?
C03A C041 C044 120.39(8) . . ?
C058 C042 O01G 114.78(8) . . ?
C06E C042 O01G 112.84(10) . . ?
C06E C042 C058 124.57(9) . . ?
C02Y C043 C05L 119.55(10) . . ?
N03G C044 C041 120.30(8) . . ?
C045 C044 N03G 122.81(8) . . ?
C045 C044 C041 116.90(9) . . ?
C044 C045 C03L 119.32(8) . . ?
C05D C046 C03Q 119.10(9) . . ?
C031 C047 C04X 121.42(10) . . ?
C051 C04A O01H 114.07(8) . . ?
C06N C04A O01H 115.12(9) . . ?
C06N C04A C051 125.79(13) . . ?
C02V C04C C06F 120.27(9) . . ?
C02W C04E C050 121.62(10) . . ?
O028 C04F C05W 112.14(8) . . ?
O028 C04F C06S 110.68(9) . . ?
C05W C04F C06S 112.65(9) . . ?
C05Z C04H C05T 118.59(10) . . ?
C03O C04I C03F 119.35(10) . . ?
O01P C04J C06O 114.83(9) . . ?
C06L C04J O01P 111.00(11) . . ?
C06L C04J C06O 119.82(11) . . ?
C038 C04K C05I 121.80(11) . . ?
C05B C04L C03X 119.27(12) . . ?
C03V C04M C03P 118.93(11) . . ?
C03U C04O C05E 120.57(9) . . ?
C05M C04P O02H 112.61(9) . . ?
C06I C04P O02H 112.74(11) . . ?
C06I C04P C05M 118.86(10) . . ?
C05C C04Q C02W 120.86(11) . . ?
C067 C04R C05L 118.91(9) . . ?
O020 C04S C052 110.69(9) . . ?
C049 C04S O020 115.51(9) . . ?
C049 C04S C052 121.54(10) . . ?
C05S C04T C05I 121.95(10) . . ?
C03M C04U C06A 118.92(12) . . ?
O02C C04V C06W 109.86(10) . . ?
O02C C04V C071 108.52(10) . . ?
C06W C04V C071 114.91(12) . . ?
C05B C04W C03K 118.77(9) . . ?
C05N C04X C047 118.99(13) . . ?
C053 C050 C04E 117.66(12) . . ?
C050 C053 C05C 121.44(10) . . ?
O01X C054 C06B 111.62(9) . . ?
O01X C054 C06M 111.19(10) . . ?
C06B C054 C06M 115.84(8) . . ?
C02Y C055 C067 123.69(10) . . ?
C032 C057 C05T 123.68(11) . . ?
C05N C059 C03W 118.09(11) . . ?
C04W C05B C04L 120.96(11) . . ?
C04Q C05C C053 119.49(11) . . ?
C046 C05D C06P 121.48(11) . . ?
C04O C05E C05Q 116.07(10) . . ?
N063 C05E C04O 122.72(10) . . ?
N063 C05E C05Q 121.21(10) . . ?
C060 C05F C06F 119.10(11) . . ?
O024 C05G C06D 114.28(10) . . ?
O024 C05G C075 111.97(10) . . ?
C075 C05G C06D 122.54(11) . . ?
C038 C05H C05S 121.21(10) . . ?
C04T C05I C04K 117.93(11) . . ?
O02G C05J C06J 111.15(9) . . ?
C062 C05J O02G 111.69(10) . . ?
C062 C05J C06J 121.39(13) . . ?
C04R C05L C043 120.99(10) . . ?
C04X C05N C059 121.49(11) . . ?
C03H C05O C06P 123.68(9) . . ?
O02E C05P C076 110.74(9) . . ?
C079 C05P O02E 120.40(13) . . ?
C079 C05P C076 120.11(15) . . ?
C03R C05Q C05E 118.80(10) . . ?
C032 C05R C05Z 122.14(11) . . ?
C04T C05S C05H 119.18(12) . . ?
C04H C05T C057 118.65(11) . . ?
C06T C05U C03C 119.63(2) . . ?
C04H C05Z C05R 122.21(12) . . ?
C05F C060 C03T 121.42(10) . . ?
O02I C061 C06H 111.00(10) . . ?
C074 C061 O02I 108.76(10) . . ?
C074 C061 C06H 119.37(12) . . ?
C05E N063 C078 119.45(11) . . ?
C05E N063 C07A 119.85(12) . . ?
C07A N063 C078 120.70(13) . . ?
C07B C064 O027 114.21(11) . . ?
C13 C064 O027 114.07(11) . . ?
C13 C064 C07B 118.37(15) . . ?
C03M C065 C06G 119.97(10) . . ?
C06A C066 C06G 119.89(12) . . ?
C04R C067 C055 120.08(11) . . ?
C06Z C068 O01J 115.27(10) . . ?
C072 C068 O01J 113.10(10) . . ?
C072 C068 C06Z 123.57(13) . . ?
C06Q C069 O029 115.53(10) . . ?
C06Q C069 C06R 120.45(12) . . ?
C06R C069 O029 113.28(11) . . ?
C066 C06A C04U 121.48(11) . . ?
C06Y C06C C06T 118.22(2) . . ?
C05F C06F C04C 119.78(11) . . ?
C066 C06G C065 120.25(13) . . ?
C03C C06K C06Y 123.762(7) . . ?
C05O C06P C05D 116.47(12) . . ?
C06C C06T C05U 122.29(2) . . ?
O02S C06U C07E 110.53(13) . . ?
O02S C06U C07F 113.21(13) . . ?
C07E C06U C07F 106.81(16) . . ?
C06C C06Y C06K 120.577(16) . . ?
O02M C077 C073 111.13(10) . . ?
C07C C077 O02M 120.10(12) . . ?
C07C C077 C073 128.32(13) . . ?
C16 C4 O02L 101.45(13) . . ?
C42 C4 O02L 98.66(13) . . ?
C42 C4 C16 105.51(14) . . ?
C1AA C1 O02Q 81.37(14) . . ?
C10 C1 O02Q 102.79(13) . . ?
C10 C1 C1AA 98.32(18) . . ?

_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 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.846
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 10 1 ' '
2 0.023 0.141 0.157 220 20 ' '
3 -0.023 0.859 0.843 220 20 ' '
4 0.092 0.082 0.610 49 4 ' '
5 0.065 0.398 0.691 8 1 ' '
6 0.250 0.278 0.604 7 1 ' '
7 0.394 0.923 0.890 50 3 ' '
8 0.488 0.142 0.648 165 18 ' '
9 0.512 0.858 0.352 165 18 ' '
10 0.444 0.611 0.771 7 1 ' '
11 0.606 0.077 0.109 50 3 ' '
12 0.556 0.389 0.229 7 1 ' '
13 0.750 0.722 0.396 7 1 ' '
14 0.907 0.918 0.390 49 4 ' '
15 0.935 0.602 0.309 8 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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-132
_database_code_depnum_ccdc_archive 'CCDC 2064329'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-12-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H63 Co N2 O16 P3 Ti3'
_chemical_formula_sum            'C41 H63 Co N2 O16 P3 Ti3'
_chemical_formula_weight         1135.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.7090(4)
_cell_length_b                   16.6419(5)
_cell_length_c                   19.9691(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.228(3)
_cell_angle_gamma                90
_cell_volume                     5216.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5650
_cell_measurement_theta_min      3.6760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16571
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        24.497
_diffrn_reflns_theta_max         24.497
_diffrn_reflns_theta_min         3.463
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -54.00   1.00   15.00    --  -14.69 -37.00 -30.00   32
  2  ω    -88.00  29.00   1.00   15.00    --  -14.69 -19.00-150.00  117
  3  ω    -75.00 -39.00   1.00   15.00    --  -14.69-178.00  30.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0131824000
_diffrn_orient_matrix_UB_12      0.0216558000
_diffrn_orient_matrix_UB_13      0.0283985000
_diffrn_orient_matrix_UB_21      0.0335734000
_diffrn_orient_matrix_UB_22      -0.0175945000
_diffrn_orient_matrix_UB_23      0.0197379000
_diffrn_orient_matrix_UB_31      0.0271958000
_diffrn_orient_matrix_UB_32      0.0322007000
_diffrn_orient_matrix_UB_33      -0.0083123000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6116
_reflns_number_total             8426
_reflns_odcompleteness_completeness 97.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.06
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8426
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+2.0610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1496
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C01O
 1.4 with sigma of 0.02
 C9-C01P
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C01P) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Rotating group:
 N00Q(H00A,H00B)
4.b Ternary CH refined with riding coordinates:
 C010(H010), C012(H012), C019(H019), C01F(H01F), C01O(H01), C01P(H0AA)
4.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01J(H01P)
4.d Idealised Me refined as rotating group:
 C01G(H01G,H01H,H01I), C01H(H01J,H01K,H01L), C01I(H01M,H01N,H01O), C01K(H01Q,
 H01R,H01S), C01L(H01T,H01U,H01V), C01M(H01W,H01X,H01Y), C01N(H01Z,H,HA),
 C01Q(H1AA,HB,HC), C01S(H2AA,HD,HE), C01T(H3AA,HF,HG), C9(H9A,H9B,H9C), C2(H2A,
 H2B,H2C)
;
_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
Co01 Co 0.21950(3) 0.41498(4) 0.45738(3) 0.03535(18) Uani 1 1 d . . . . .
Ti02 Ti 0.17087(5) 0.26318(5) 0.29681(4) 0.0343(2) Uani 1 1 d . . . . .
Ti03 Ti 0.29143(5) 0.18512(5) 0.40564(4) 0.0364(2) Uani 1 1 d . . . . .
Ti04 Ti 0.36055(5) 0.31423(5) 0.31013(4) 0.0372(2) Uani 1 1 d . . . . .
P05 P 0.11553(7) 0.25574(7) 0.44670(6) 0.0339(3) Uani 1 1 d . . . . .
P06 P 0.21746(7) 0.44745(7) 0.30489(6) 0.0360(3) Uani 1 1 d . . . . .
P07 P 0.39676(7) 0.33089(7) 0.46543(6) 0.0366(3) Uani 1 1 d . . . . .
O008 O 0.26156(16) 0.29044(16) 0.36593(13) 0.0291(6) Uani 1 1 d . . . . .
O009 O 0.18985(17) 0.19687(17) 0.45902(14) 0.0369(7) Uani 1 1 d . . . . .
O00A O 0.20334(18) 0.47851(17) 0.37501(14) 0.0388(7) Uani 1 1 d . . . . .
O00B O 0.13163(17) 0.33755(17) 0.47701(14) 0.0385(7) Uani 1 1 d . . . . .
O00C O 0.09018(16) 0.26090(16) 0.37166(14) 0.0348(7) Uani 1 1 d . . . . .
O00D O 0.15448(17) 0.38022(18) 0.28491(14) 0.0372(7) Uani 1 1 d . . . . .
O00E O 0.36495(17) 0.24411(17) 0.47107(14) 0.0386(7) Uani 1 1 d . . . . .
O00F O 0.33515(18) 0.39265(18) 0.48942(14) 0.0400(7) Uani 1 1 d . . . . .
O00G O 0.42257(16) 0.34729(18) 0.39298(14) 0.0394(7) Uani 1 1 d . . . . .
O00H O 0.31033(17) 0.42124(17) 0.29647(14) 0.0388(7) Uani 1 1 d . . . . .
O00I O 0.27399(18) 0.27229(19) 0.24125(14) 0.0425(8) Uani 1 1 d . . . . .
O00J O 0.21198(18) 0.15432(17) 0.32671(15) 0.0405(7) Uani 1 1 d . . . . .
O00K O 0.09282(18) 0.23508(19) 0.23551(15) 0.0449(8) Uani 1 1 d . . . . .
O00L O 0.38239(18) 0.19878(18) 0.33858(15) 0.0430(8) Uani 1 1 d . . . . .
O00M O 0.31942(19) 0.08875(18) 0.43716(17) 0.0484(8) Uani 1 1 d . . . . .
O00N O 0.44737(18) 0.3293(2) 0.25812(16) 0.0534(9) Uani 1 1 d . . . . .
N00O N 0.1869(2) 0.4977(2) 0.53120(18) 0.0427(9) Uani 1 1 d . . . . .
C00P C 0.0268(3) 0.2134(3) 0.4878(2) 0.0394(11) Uani 1 1 d . . . . .
N00Q N 0.0033(3) 0.5530(3) 0.6273(2) 0.0754(14) Uani 1 1 d . . . . .
H00A H -0.0160 0.5046 0.6251 0.091 Uiso 1 1 d GR . . . .
H00B H 0.0064 0.5684 0.6685 0.091 Uiso 1 1 d GR . . . .
C00R C 0.1098(3) 0.4985(3) 0.5559(2) 0.0423(11) Uani 1 1 d . . . . .
H00R H 0.0708 0.4599 0.5409 0.051 Uiso 1 1 calc R . . . .
C00S C 0.4922(3) 0.3398(3) 0.5172(2) 0.0421(11) Uani 1 1 d . . . . .
C00T C 0.1998(3) 0.5271(3) 0.2452(2) 0.0421(11) Uani 1 1 d . . . . .
C00U C 0.0843(3) 0.5540(3) 0.6030(3) 0.0494(13) Uani 1 1 d . . . . .
C00V C 0.0282(4) 0.1356(3) 0.5107(3) 0.0639(16) Uani 1 1 d . . . . .
H00V H 0.0764 0.1043 0.5055 0.077 Uiso 1 1 calc R . . . .
C00W C 0.2444(3) 0.5513(3) 0.5532(3) 0.0596(14) Uani 1 1 d . . . . .
H00W H 0.2991 0.5500 0.5369 0.072 Uiso 1 1 calc R . . . .
C00X C 0.5117(3) 0.4089(3) 0.5520(3) 0.0574(14) Uani 1 1 d . . . . .
H00X H 0.4721 0.4504 0.5523 0.069 Uiso 1 1 calc R . . . .
C00Y C 0.1335(3) 0.5262(4) 0.1992(3) 0.0678(17) Uani 1 1 d . . . . .
H00Y H 0.0934 0.4851 0.2000 0.081 Uiso 1 1 calc R . . . .
C00Z C 0.1447(4) 0.6098(4) 0.6248(3) 0.0670(16) Uani 1 1 d . . . . .
H00Z H 0.1312 0.6483 0.6565 0.080 Uiso 1 1 calc R . . . .
C010 C 0.2825(4) 0.2694(4) 0.1693(3) 0.0692(17) Uani 1 1 d . . . . .
H010 H 0.3427 0.2779 0.1602 0.083 Uiso 1 1 calc R . . . .
C011 C -0.0449(3) 0.2595(4) 0.4974(3) 0.0628(15) Uani 1 1 d . . . . .
H011 H -0.0464 0.3126 0.4830 0.075 Uiso 1 1 calc R . . . .
C012 C 0.1777(4) 0.0788(3) 0.3026(4) 0.0733(18) Uani 1 1 d . . . . .
H012 H 0.1491 0.0917 0.2595 0.088 Uiso 1 1 calc R . . . .
C013 C 0.5888(4) 0.4180(4) 0.5865(3) 0.0698(17) Uani 1 1 d . . . . .
H013 H 0.6008 0.4657 0.6092 0.084 Uiso 1 1 calc R . . . .
C014 C 0.2567(4) 0.5898(4) 0.2425(3) 0.0755(18) Uani 1 1 d . . . . .
H014 H 0.3025 0.5921 0.2734 0.091 Uiso 1 1 calc R . . . .
C015 C 0.2243(4) 0.6082(4) 0.5994(3) 0.0752(18) Uani 1 1 d . . . . .
H015 H 0.2648 0.6458 0.6136 0.090 Uiso 1 1 calc R . . . .
C016 C 0.1807(4) 0.6479(4) 0.1491(3) 0.0763(18) Uani 1 1 d . . . . .
H016 H 0.1735 0.6884 0.1173 0.092 Uiso 1 1 calc R . . . .
C017 C 0.6461(4) 0.3594(5) 0.5875(3) 0.083(2) Uani 1 1 d . . . . .
H017 H 0.6983 0.3666 0.6105 0.100 Uiso 1 1 calc R . . . .
C018 C -0.1145(3) 0.2275(5) 0.5282(3) 0.0786(19) Uani 1 1 d . . . . .
H018 H -0.1626 0.2589 0.5340 0.094 Uiso 1 1 calc R . . . .
C019 C 0.0171(4) 0.2345(4) 0.1951(4) 0.088(2) Uani 1 1 d . . . . .
H019 H 0.0338 0.2619 0.1542 0.105 Uiso 1 1 calc R . . . .
C01A C 0.1254(4) 0.5862(4) 0.1510(3) 0.085(2) Uani 1 1 d . . . . .
H01A H 0.0806 0.5837 0.1192 0.102 Uiso 1 1 calc R . . . .
C01B C -0.0415(5) 0.1031(4) 0.5417(4) 0.093(2) Uani 1 1 d . . . . .
H01B H -0.0404 0.0502 0.5567 0.112 Uiso 1 1 calc R . . . .
C01C C 0.5509(4) 0.2795(4) 0.5201(4) 0.092(2) Uani 1 1 d . . . . .
H01C H 0.5387 0.2312 0.4983 0.111 Uiso 1 1 calc R . . . .
C01D C 0.2470(5) 0.6497(4) 0.1945(4) 0.092(2) Uani 1 1 d . . . . .
H01D H 0.2863 0.6914 0.1935 0.110 Uiso 1 1 calc R . . . .
C01E C -0.1127(5) 0.1506(6) 0.5500(3) 0.095(3) Uani 1 1 d . . . . .
H01E H -0.1597 0.1294 0.5708 0.114 Uiso 1 1 calc R . . . .
C01F C 0.4510(4) 0.1456(4) 0.3260(4) 0.088(2) Uani 1 1 d . . . . .
H01F H 0.4285 0.0932 0.3388 0.105 Uiso 1 1 calc R . . . .
C01G C -0.0055(4) 0.1547(4) 0.1716(4) 0.103(2) Uani 1 1 d . . . . .
H01G H 0.0397 0.1335 0.1459 0.155 Uiso 1 1 calc GR . . . .
H01H H -0.0569 0.1574 0.1441 0.155 Uiso 1 1 calc GR . . . .
H01I H -0.0143 0.1204 0.2093 0.155 Uiso 1 1 calc GR . . . .
C01H C -0.0461(4) 0.2864(5) 0.2205(4) 0.111(3) Uani 1 1 d . . . . .
H01J H -0.0607 0.2688 0.2644 0.167 Uiso 1 1 calc GR . . . .
H01K H -0.0960 0.2851 0.1911 0.167 Uiso 1 1 calc GR . . . .
H01L H -0.0244 0.3403 0.2230 0.167 Uiso 1 1 calc GR . . . .
C01I C 0.1123(5) 0.0497(4) 0.3427(4) 0.108(3) Uani 1 1 d . . . . .
H01M H 0.1356 0.0374 0.3867 0.161 Uiso 1 1 calc GR . . . .
H01N H 0.0882 0.0019 0.3229 0.161 Uiso 1 1 calc GR . . . .
H01O H 0.0689 0.0899 0.3459 0.161 Uiso 1 1 calc GR . . . .
C01J C 0.6290(4) 0.2887(5) 0.5551(4) 0.108(3) Uani 1 1 d . . . . .
H01P H 0.6687 0.2472 0.5563 0.129 Uiso 1 1 calc R . . . .
C01K C 0.2576(6) 0.1881(5) 0.1428(4) 0.130(3) Uani 1 1 d . . . . .
H01Q H 0.2925 0.1478 0.1647 0.195 Uiso 1 1 calc GR . . . .
H01R H 0.2655 0.1863 0.0954 0.195 Uiso 1 1 calc GR . . . .
H01S H 0.1988 0.1780 0.1515 0.195 Uiso 1 1 calc GR . . . .
C01L C 0.2334(5) 0.3327(6) 0.1354(4) 0.128(3) Uani 1 1 d . . . . .
H01T H 0.1740 0.3250 0.1426 0.192 Uiso 1 1 calc GR . . . .
H01U H 0.2429 0.3309 0.0882 0.192 Uiso 1 1 calc GR . . . .
H01V H 0.2512 0.3840 0.1529 0.192 Uiso 1 1 calc GR . . . .
C01M C 0.2447(5) 0.0218(4) 0.2861(5) 0.129(3) Uani 1 1 d . . . . .
H01W H 0.2793 0.0446 0.2524 0.194 Uiso 1 1 calc GR . . . .
H01X H 0.2192 -0.0271 0.2696 0.194 Uiso 1 1 calc GR . . . .
H01Y H 0.2795 0.0106 0.3256 0.194 Uiso 1 1 calc GR . . . .
C01N C 0.4636(5) 0.1360(5) 0.2500(4) 0.130(3) Uani 1 1 d . . . . .
H01Z H 0.4095 0.1263 0.2274 0.195 Uiso 1 1 calc GR . . . .
H H 0.5010 0.0916 0.2426 0.195 Uiso 1 1 calc GR . . . .
HA H 0.4881 0.1843 0.2328 0.195 Uiso 1 1 calc GR . . . .
C01O C 0.3157(12) 0.0217(7) 0.4932(7) 0.299(13) Uani 1 1 d D . . . .
H01 H 0.2631 0.0208 0.5180 0.359 Uiso 1 1 calc R . . . .
C01P C 0.5157(6) 0.3745(7) 0.2324(6) 0.156(4) Uani 1 1 d D U . . .
H0AA H 0.4907 0.4263 0.2189 0.187 Uiso 1 1 calc R . . . .
C01Q C 0.5228(6) 0.1521(7) 0.3649(5) 0.164(4) Uani 1 1 d . . . . .
H1AA H 0.5487 0.2035 0.3575 0.245 Uiso 1 1 calc GR . . . .
HB H 0.5617 0.1102 0.3536 0.245 Uiso 1 1 calc GR . . . .
HC H 0.5091 0.1473 0.4111 0.245 Uiso 1 1 calc GR . . . .
C01S C 0.3902(10) 0.0518(7) 0.5306(8) 0.243(8) Uani 1 1 d . . . . .
H2AA H 0.3839 0.1084 0.5382 0.365 Uiso 1 1 calc GR . . . .
HD H 0.4401 0.0425 0.5054 0.365 Uiso 1 1 calc GR . . . .
HE H 0.3959 0.0244 0.5728 0.365 Uiso 1 1 calc GR . . . .
C01T C 0.5770(8) 0.3929(13) 0.2833(9) 0.355(16) Uani 1 1 d . . . . .
H3AA H 0.5870 0.4498 0.2842 0.533 Uiso 1 1 calc GR . . . .
HF H 0.6292 0.3654 0.2748 0.533 Uiso 1 1 calc GR . . . .
HG H 0.5567 0.3760 0.3258 0.533 Uiso 1 1 calc GR . . . .
C9 C 0.5483(13) 0.3465(14) 0.1797(9) 0.389(16) Uani 1 1 d D . . . .
H9A H 0.5928 0.3093 0.1922 0.583 Uiso 1 1 calc GR . . . .
H9B H 0.5715 0.3898 0.1544 0.583 Uiso 1 1 calc GR . . . .
H9C H 0.5051 0.3194 0.1529 0.583 Uiso 1 1 calc GR . . . .
C2 C 0.3359(8) -0.0462(8) 0.4655(7) 0.213(6) Uiso 1 1 d D . . . .
H2A H 0.2966 -0.0574 0.4287 0.320 Uiso 1 1 calc GR . . . .
H2B H 0.3333 -0.0885 0.4981 0.320 Uiso 1 1 calc GR . . . .
H2C H 0.3926 -0.0427 0.4495 0.320 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O00A 1.963(3) . ?
Co01 O00B 1.940(3) . ?
Co01 O00F 1.938(3) . ?
Co01 N00O 2.095(4) . ?
Ti02 Ti03 3.1109(11) . ?
Ti02 Ti04 3.0999(10) . ?
Ti02 O008 1.997(3) . ?
Ti02 O00C 1.997(3) . ?
Ti02 O00D 1.978(3) . ?
Ti02 O00I 2.004(3) . ?
Ti02 O00J 2.006(3) . ?
Ti02 O00K 1.762(3) . ?
Ti03 Ti04 3.0974(11) . ?
Ti03 O008 1.973(3) . ?
Ti03 O009 1.963(3) . ?
Ti03 O00E 1.972(3) . ?
Ti03 O00J 2.038(3) . ?
Ti03 O00L 2.009(3) . ?
Ti03 O00M 1.772(3) . ?
Ti04 O008 1.988(3) . ?
Ti04 O00G 1.966(3) . ?
Ti04 O00H 1.963(3) . ?
Ti04 O00I 2.021(3) . ?
Ti04 O00L 2.029(3) . ?
Ti04 O00N 1.764(3) . ?
P05 O009 1.537(3) . ?
P05 O00B 1.507(3) . ?
P05 O00C 1.538(3) . ?
P05 C00P 1.790(4) . ?
P06 O00A 1.517(3) . ?
P06 O00D 1.536(3) . ?
P06 O00H 1.538(3) . ?
P06 C00T 1.798(5) . ?
P07 O00E 1.534(3) . ?
P07 O00F 1.503(3) . ?
P07 O00G 1.542(3) . ?
P07 C00S 1.794(4) . ?
O00I C010 1.449(6) . ?
O00J C012 1.443(6) . ?
O00K C019 1.411(6) . ?
O00L C01F 1.424(6) . ?
O00M C01O 1.582(17) . ?
O00N C01P 1.423(8) . ?
N00O C00R 1.325(5) . ?
N00O C00W 1.331(6) . ?
C00P C00V 1.373(7) . ?
C00P C011 1.383(7) . ?
N00Q H00A 0.8610 . ?
N00Q H00B 0.8611 . ?
N00Q C00U 1.378(6) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.389(6) . ?
C00S C00X 1.372(7) . ?
C00S C01C 1.362(7) . ?
C00T C00Y 1.362(6) . ?
C00T C014 1.376(7) . ?
C00U C00Z 1.386(7) . ?
C00V H00V 0.9300 . ?
C00V C01B 1.388(8) . ?
C00W H00W 0.9300 . ?
C00W C015 1.368(7) . ?
C00X H00X 0.9300 . ?
C00X C013 1.379(7) . ?
C00Y H00Y 0.9300 . ?
C00Y C01A 1.390(8) . ?
C00Z H00Z 0.9300 . ?
C00Z C015 1.367(7) . ?
C010 H010 0.9800 . ?
C010 C01K 1.499(9) . ?
C010 C01L 1.457(10) . ?
C011 H011 0.9300 . ?
C011 C018 1.381(7) . ?
C012 H012 0.9800 . ?
C012 C01I 1.414(8) . ?
C012 C01M 1.462(8) . ?
C013 H013 0.9300 . ?
C013 C017 1.327(8) . ?
C014 H014 0.9300 . ?
C014 C01D 1.386(7) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01A 1.346(8) . ?
C016 C01D 1.355(8) . ?
C017 H017 0.9300 . ?
C017 C01J 1.365(9) . ?
C018 H018 0.9300 . ?
C018 C01E 1.351(10) . ?
C019 H019 0.9800 . ?
C019 C01G 1.447(8) . ?
C019 C01H 1.425(8) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01E 1.384(10) . ?
C01C H01C 0.9300 . ?
C01C C01J 1.397(8) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9800 . ?
C01F C01N 1.547(10) . ?
C01F C01Q 1.349(10) . ?
C01G H01G 0.9600 . ?
C01G H01H 0.9600 . ?
C01G H01I 0.9600 . ?
C01H H01J 0.9600 . ?
C01H H01K 0.9600 . ?
C01H H01L 0.9600 . ?
C01I H01M 0.9600 . ?
C01I H01N 0.9600 . ?
C01I H01O 0.9600 . ?
C01J H01P 0.9300 . ?
C01K H01Q 0.9600 . ?
C01K H01R 0.9600 . ?
C01K H01S 0.9600 . ?
C01L H01T 0.9600 . ?
C01L H01U 0.9600 . ?
C01L H01V 0.9600 . ?
C01M H01W 0.9600 . ?
C01M H01X 0.9600 . ?
C01M H01Y 0.9600 . ?
C01N H01Z 0.9600 . ?
C01N H 0.9600 . ?
C01N HA 0.9600 . ?
C01O H01 0.9800 . ?
C01O C01S 1.453(18) . ?
C01O C2 1.302(12) . ?
C01P H0AA 0.9800 . ?
C01P C01T 1.407(16) . ?
C01P C9 1.276(13) . ?
C01Q H1AA 0.9600 . ?
C01Q HB 0.9600 . ?
C01Q HC 0.9600 . ?
C01S H2AA 0.9600 . ?
C01S HD 0.9600 . ?
C01S HE 0.9600 . ?
C01T H3AA 0.9600 . ?
C01T HF 0.9600 . ?
C01T HG 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00A Co01 N00O 102.03(13) . . ?
O00B Co01 O00A 117.21(12) . . ?
O00B Co01 N00O 95.70(14) . . ?
O00F Co01 O00A 117.95(12) . . ?
O00F Co01 O00B 118.11(13) . . ?
O00F Co01 N00O 98.34(13) . . ?
Ti04 Ti02 Ti03 59.83(2) . . ?
O008 Ti02 Ti03 38.13(8) . . ?
O008 Ti02 Ti04 38.82(7) . . ?
O008 Ti02 O00C 86.76(11) . . ?
O008 Ti02 O00I 78.18(11) . . ?
O008 Ti02 O00J 77.68(11) . . ?
O00C Ti02 Ti03 81.73(8) . . ?
O00C Ti02 Ti04 125.23(8) . . ?
O00C Ti02 O00I 164.94(12) . . ?
O00C Ti02 O00J 88.08(12) . . ?
O00D Ti02 Ti03 124.61(9) . . ?
O00D Ti02 Ti04 81.99(8) . . ?
O00D Ti02 O008 86.87(11) . . ?
O00D Ti02 O00C 91.44(11) . . ?
O00D Ti02 O00I 87.89(12) . . ?
O00D Ti02 O00J 164.55(12) . . ?
O00I Ti02 Ti03 86.28(9) . . ?
O00I Ti02 Ti04 39.82(8) . . ?
O00I Ti02 O00J 88.59(12) . . ?
O00J Ti02 Ti03 40.08(8) . . ?
O00J Ti02 Ti04 85.68(8) . . ?
O00K Ti02 Ti03 139.73(11) . . ?
O00K Ti02 Ti04 140.63(11) . . ?
O00K Ti02 O008 177.58(13) . . ?
O00K Ti02 O00C 94.02(13) . . ?
O00K Ti02 O00D 95.40(13) . . ?
O00K Ti02 O00I 101.02(13) . . ?
O00K Ti02 O00J 100.05(13) . . ?
Ti04 Ti03 Ti02 59.91(2) . . ?
O008 Ti03 Ti02 38.68(8) . . ?
O008 Ti03 Ti04 38.72(7) . . ?
O008 Ti03 O00J 77.50(11) . . ?
O008 Ti03 O00L 78.21(11) . . ?
O009 Ti03 Ti02 81.49(8) . . ?
O009 Ti03 Ti04 125.25(9) . . ?
O009 Ti03 O008 86.80(11) . . ?
O009 Ti03 O00E 93.34(12) . . ?
O009 Ti03 O00J 87.63(12) . . ?
O009 Ti03 O00L 164.80(12) . . ?
O00E Ti03 Ti02 125.45(9) . . ?
O00E Ti03 Ti04 81.51(9) . . ?
O00E Ti03 O008 87.02(12) . . ?
O00E Ti03 O00J 164.42(12) . . ?
O00E Ti03 O00L 88.39(12) . . ?
O00J Ti03 Ti02 39.35(8) . . ?
O00J Ti03 Ti04 85.24(9) . . ?
O00L Ti03 Ti02 85.21(9) . . ?
O00L Ti03 Ti04 40.14(8) . . ?
O00L Ti03 O00J 86.73(12) . . ?
O00M Ti03 Ti02 139.64(11) . . ?
O00M Ti03 Ti04 139.33(11) . . ?
O00M Ti03 O008 177.07(14) . . ?
O00M Ti03 O009 95.34(14) . . ?
O00M Ti03 O00E 94.84(14) . . ?
O00M Ti03 O00J 100.55(14) . . ?
O00M Ti03 O00L 99.56(14) . . ?
Ti03 Ti04 Ti02 60.26(2) . . ?
O008 Ti04 Ti02 39.03(8) . . ?
O008 Ti04 Ti03 38.38(8) . . ?
O008 Ti04 O00I 78.02(11) . . ?
O008 Ti04 O00L 77.40(11) . . ?
O00G Ti04 Ti02 126.32(9) . . ?
O00G Ti04 Ti03 81.38(9) . . ?
O00G Ti04 O008 87.53(11) . . ?
O00G Ti04 O00I 165.49(12) . . ?
O00G Ti04 O00L 87.51(13) . . ?
O00H Ti04 Ti02 81.77(8) . . ?
O00H Ti04 Ti03 124.50(9) . . ?
O00H Ti04 O008 86.54(12) . . ?
O00H Ti04 O00G 92.66(12) . . ?
O00H Ti04 O00I 87.85(12) . . ?
O00H Ti04 O00L 163.92(12) . . ?
O00I Ti04 Ti02 39.44(8) . . ?
O00I Ti04 Ti03 86.38(9) . . ?
O00I Ti04 O00L 88.03(13) . . ?
O00L Ti04 Ti02 85.18(9) . . ?
O00L Ti04 Ti03 39.67(8) . . ?
O00N Ti04 Ti02 138.67(11) . . ?
O00N Ti04 Ti03 139.34(12) . . ?
O00N Ti04 O008 176.31(14) . . ?
O00N Ti04 O00G 94.97(14) . . ?
O00N Ti04 O00H 96.04(14) . . ?
O00N Ti04 O00I 99.41(14) . . ?
O00N Ti04 O00L 99.97(14) . . ?
O009 P05 O00C 110.97(16) . . ?
O009 P05 C00P 106.0(2) . . ?
O00B P05 O009 113.40(16) . . ?
O00B P05 O00C 111.95(17) . . ?
O00B P05 C00P 107.05(19) . . ?
O00C P05 C00P 106.99(18) . . ?
O00A P06 O00D 111.85(16) . . ?
O00A P06 O00H 111.77(17) . . ?
O00A P06 C00T 109.7(2) . . ?
O00D P06 O00H 111.66(17) . . ?
O00D P06 C00T 106.49(19) . . ?
O00H P06 C00T 105.01(19) . . ?
O00E P07 O00G 109.51(17) . . ?
O00E P07 C00S 107.62(19) . . ?
O00F P07 O00E 113.88(17) . . ?
O00F P07 O00G 111.97(17) . . ?
O00F P07 C00S 107.1(2) . . ?
O00G P07 C00S 106.36(19) . . ?
Ti03 O008 Ti02 103.18(12) . . ?
Ti03 O008 Ti04 102.90(12) . . ?
Ti04 O008 Ti02 102.15(12) . . ?
P05 O009 Ti03 127.25(17) . . ?
P06 O00A Co01 124.82(18) . . ?
P05 O00B Co01 128.94(17) . . ?
P05 O00C Ti02 125.62(16) . . ?
P06 O00D Ti02 127.34(17) . . ?
P07 O00E Ti03 127.17(17) . . ?
P07 O00F Co01 129.26(18) . . ?
P07 O00G Ti04 126.89(17) . . ?
P06 O00H Ti04 128.32(17) . . ?
Ti02 O00I Ti04 100.74(12) . . ?
C010 O00I Ti02 130.8(3) . . ?
C010 O00I Ti04 126.9(3) . . ?
Ti02 O00J Ti03 100.57(12) . . ?
C012 O00J Ti02 125.1(3) . . ?
C012 O00J Ti03 133.4(3) . . ?
C019 O00K Ti02 161.4(3) . . ?
Ti03 O00L Ti04 100.19(12) . . ?
C01F O00L Ti03 127.6(3) . . ?
C01F O00L Ti04 131.3(3) . . ?
C01O O00M Ti03 150.9(6) . . ?
C01P O00N Ti04 154.0(6) . . ?
C00R N00O Co01 121.3(3) . . ?
C00R N00O C00W 119.3(4) . . ?
C00W N00O Co01 119.4(3) . . ?
C00V C00P P05 121.5(4) . . ?
C00V C00P C011 118.6(5) . . ?
C011 C00P P05 119.9(4) . . ?
H00A N00Q H00B 109.5 . . ?
C00U N00Q H00A 108.8 . . ?
C00U N00Q H00B 108.3 . . ?
N00O C00R H00R 118.3 . . ?
N00O C00R C00U 123.4(5) . . ?
C00U C00R H00R 118.3 . . ?
C00X C00S P07 121.7(4) . . ?
C01C C00S P07 120.8(4) . . ?
C01C C00S C00X 117.3(5) . . ?
C00Y C00T P06 122.2(4) . . ?
C00Y C00T C014 117.6(5) . . ?
C014 C00T P06 120.1(4) . . ?
N00Q C00U C00R 121.7(5) . . ?
N00Q C00U C00Z 121.9(5) . . ?
C00Z C00U C00R 116.5(5) . . ?
C00P C00V H00V 119.5 . . ?
C00P C00V C01B 120.9(6) . . ?
C01B C00V H00V 119.5 . . ?
N00O C00W H00W 119.5 . . ?
N00O C00W C015 121.0(5) . . ?
C015 C00W H00W 119.5 . . ?
C00S C00X H00X 119.3 . . ?
C00S C00X C013 121.3(5) . . ?
C013 C00X H00X 119.3 . . ?
C00T C00Y H00Y 119.8 . . ?
C00T C00Y C01A 120.4(5) . . ?
C01A C00Y H00Y 119.8 . . ?
C00U C00Z H00Z 120.2 . . ?
C015 C00Z C00U 119.7(5) . . ?
C015 C00Z H00Z 120.2 . . ?
O00I C010 H010 107.8 . . ?
O00I C010 C01K 110.3(5) . . ?
O00I C010 C01L 111.7(5) . . ?
C01K C010 H010 107.8 . . ?
C01L C010 H010 107.8 . . ?
C01L C010 C01K 111.3(6) . . ?
C00P C011 H011 119.7 . . ?
C018 C011 C00P 120.7(6) . . ?
C018 C011 H011 119.7 . . ?
O00J C012 H012 104.8 . . ?
O00J C012 C01M 112.2(5) . . ?
C01I C012 O00J 112.3(5) . . ?
C01I C012 H012 104.8 . . ?
C01I C012 C01M 116.8(6) . . ?
C01M C012 H012 104.8 . . ?
C00X C013 H013 119.7 . . ?
C017 C013 C00X 120.6(6) . . ?
C017 C013 H013 119.7 . . ?
C00T C014 H014 119.4 . . ?
C00T C014 C01D 121.1(5) . . ?
C01D C014 H014 119.4 . . ?
C00W C015 H015 119.9 . . ?
C00Z C015 C00W 120.2(5) . . ?
C00Z C015 H015 119.9 . . ?
C01A C016 H016 120.7 . . ?
C01A C016 C01D 118.5(6) . . ?
C01D C016 H016 120.7 . . ?
C013 C017 H017 119.8 . . ?
C013 C017 C01J 120.3(5) . . ?
C01J C017 H017 119.8 . . ?
C011 C018 H018 119.9 . . ?
C01E C018 C011 120.1(6) . . ?
C01E C018 H018 119.9 . . ?
O00K C019 H019 103.1 . . ?
O00K C019 C01G 112.5(5) . . ?
O00K C019 C01H 112.1(5) . . ?
C01G C019 H019 103.1 . . ?
C01H C019 H019 103.1 . . ?
C01H C019 C01G 120.4(6) . . ?
C00Y C01A H01A 119.1 . . ?
C016 C01A C00Y 121.7(6) . . ?
C016 C01A H01A 119.1 . . ?
C00V C01B H01B 120.5 . . ?
C01E C01B C00V 119.0(6) . . ?
C01E C01B H01B 120.5 . . ?
C00S C01C H01C 119.3 . . ?
C00S C01C C01J 121.3(6) . . ?
C01J C01C H01C 119.3 . . ?
C014 C01D H01D 119.7 . . ?
C016 C01D C014 120.6(6) . . ?
C016 C01D H01D 119.7 . . ?
C018 C01E C01B 120.6(6) . . ?
C018 C01E H01E 119.7 . . ?
C01B C01E H01E 119.7 . . ?
O00L C01F H01F 103.0 . . ?
O00L C01F C01N 111.4(6) . . ?
C01N C01F H01F 103.0 . . ?
C01Q C01F O00L 118.1(7) . . ?
C01Q C01F H01F 103.0 . . ?
C01Q C01F C01N 115.9(7) . . ?
C019 C01G H01G 109.5 . . ?
C019 C01G H01H 109.5 . . ?
C019 C01G H01I 109.5 . . ?
H01G C01G H01H 109.5 . . ?
H01G C01G H01I 109.5 . . ?
H01H C01G H01I 109.5 . . ?
C019 C01H H01J 109.5 . . ?
C019 C01H H01K 109.5 . . ?
C019 C01H H01L 109.5 . . ?
H01J C01H H01K 109.5 . . ?
H01J C01H H01L 109.5 . . ?
H01K C01H H01L 109.5 . . ?
C012 C01I H01M 109.5 . . ?
C012 C01I H01N 109.5 . . ?
C012 C01I H01O 109.5 . . ?
H01M C01I H01N 109.5 . . ?
H01M C01I H01O 109.5 . . ?
H01N C01I H01O 109.5 . . ?
C017 C01J C01C 119.0(6) . . ?
C017 C01J H01P 120.5 . . ?
C01C C01J H01P 120.5 . . ?
C010 C01K H01Q 109.5 . . ?
C010 C01K H01R 109.5 . . ?
C010 C01K H01S 109.5 . . ?
H01Q C01K H01R 109.5 . . ?
H01Q C01K H01S 109.5 . . ?
H01R C01K H01S 109.5 . . ?
C010 C01L H01T 109.5 . . ?
C010 C01L H01U 109.5 . . ?
C010 C01L H01V 109.5 . . ?
H01T C01L H01U 109.5 . . ?
H01T C01L H01V 109.5 . . ?
H01U C01L H01V 109.5 . . ?
C012 C01M H01W 109.5 . . ?
C012 C01M H01X 109.5 . . ?
C012 C01M H01Y 109.5 . . ?
H01W C01M H01X 109.5 . . ?
H01W C01M H01Y 109.5 . . ?
H01X C01M H01Y 109.5 . . ?
C01F C01N H01Z 109.5 . . ?
C01F C01N H 109.5 . . ?
C01F C01N HA 109.5 . . ?
H01Z C01N H 109.5 . . ?
H01Z C01N HA 109.5 . . ?
H C01N HA 109.5 . . ?
O00M C01O H01 115.1 . . ?
C01S C01O O00M 94.0(13) . . ?
C01S C01O H01 115.1 . . ?
C2 C01O O00M 107.2(13) . . ?
C2 C01O H01 115.1 . . ?
C2 C01O C01S 108.2(13) . . ?
O00N C01P H0AA 105.3 . . ?
C01T C01P O00N 111.0(10) . . ?
C01T C01P H0AA 105.3 . . ?
C9 C01P O00N 115.9(12) . . ?
C9 C01P H0AA 105.3 . . ?
C9 C01P C01T 112.9(13) . . ?
C01F C01Q H1AA 109.5 . . ?
C01F C01Q HB 109.5 . . ?
C01F C01Q HC 109.5 . . ?
H1AA C01Q HB 109.5 . . ?
H1AA C01Q HC 109.5 . . ?
HB C01Q HC 109.5 . . ?
C01O C01S H2AA 109.5 . . ?
C01O C01S HD 109.5 . . ?
C01O C01S HE 109.5 . . ?
H2AA C01S HD 109.5 . . ?
H2AA C01S HE 109.5 . . ?
HD C01S HE 109.5 . . ?
C01P C01T H3AA 109.5 . . ?
C01P C01T HF 109.5 . . ?
C01P C01T HG 109.5 . . ?
H3AA C01T HF 109.5 . . ?
H3AA C01T HG 109.5 . . ?
HF C01T HG 109.5 . . ?
C01P C9 H9A 109.5 . . ?
C01P C9 H9B 109.5 . . ?
C01P C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C01O C2 H2A 109.5 . . ?
C01O C2 H2B 109.5 . . ?
C01O C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.159
_oxdiff_exptl_absorpt_empirical_full_min 0.864
####################################################################### 
# 
# 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-142
_database_code_depnum_ccdc_archive 'CCDC 2064339'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2019-12-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C135 H192 Co3 N7 O48 P9 Ti9'
_chemical_formula_sum            'C135 H192 Co3 N7 O48 P9 Ti9'
_chemical_formula_weight         3567.56
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.8183(3)
_cell_length_b                   38.8985(7)
_cell_length_c                   19.9793(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.730(2)
_cell_angle_gamma                90
_cell_volume                     16955.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9592
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      62.2440
_cell_measurement_theta_min      3.7660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7396
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.1217
_diffrn_reflns_Laue_measured_fraction_full 0.858
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38892
_diffrn_reflns_point_group_measured_fraction_full 0.858
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        62.560
_diffrn_reflns_theta_max         62.560
_diffrn_reflns_theta_min         3.779
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00 -35.00   0.75    3.50    --   -1.56 178.00  60.00   60
  2  ω    -43.00  13.25   0.75    3.50    --    1.56 -38.00-120.00   75
  3  ω     75.00 152.25   0.75   15.00    --   84.49  45.00   0.00  103
  4  ω     98.00 145.25   0.75   15.00    --   84.49 125.00 -90.00   63
  5  ω    121.00 154.00   0.75   15.00    --   84.49 125.00  60.00   44
  6  ω    116.00 144.50   0.75   15.00    --   84.49 125.00   0.00   38
  7  ω     51.00 157.50   0.75   15.00    --   84.49  77.00  60.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0633278000
_diffrn_orient_matrix_UB_12      0.0174940000
_diffrn_orient_matrix_UB_13      0.0020422000
_diffrn_orient_matrix_UB_21      -0.0126607000
_diffrn_orient_matrix_UB_22      -0.0174335000
_diffrn_orient_matrix_UB_23      0.0676418000
_diffrn_orient_matrix_UB_31      0.0286074000
_diffrn_orient_matrix_UB_32      0.0309742000
_diffrn_orient_matrix_UB_33      0.0368882000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13221
_reflns_number_total             23246
_reflns_odcompleteness_completeness 76.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1936
_refine_ls_number_reflns         23246
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.167
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0906P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1813
_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. Restrained distances
 C13-C05C
 1.45 with sigma of 0.02
 C9-C04T
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.01
Uanis(C13) \\sim Ueq: with sigma of 0.009 and sigma for terminal atoms of 0.01
Uanis(O02W) \\sim Ueq: with sigma of 0.009 and sigma for terminal atoms of 0.01
Uanis(C059) \\sim Ueq: with sigma of 0.009 and sigma for terminal atoms of 0.01
Uanis(C05Q) \\sim Ueq: with sigma of 0.009 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C02Q(H02Q), C02S(H02S), C036(H036), C037(H037), C038(H038), C03A(H03A),
 C03L(H03M), C03N(H03Q), C048(H048), C04E(H04Q), C04G(H04U), C04K(H04X),
 C04R(H5AA), C04T(H7AA), C04V(H9AA), C04Z(H3BA), C05C(H05T), C05F(H05Z)
4.b Aromatic/amide H refined with riding coordinates:
 C024(H024), C026(H026), C028(H028), C02A(H02A), C02E(H02E), C02F(H02F),
 C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02L(H02L), C02M(H02M),
 C02O(H02O), C02P(H02P), C02R(H02R), C02T(H02T), C02U(H02U), C02V(H02V),
 C02Y(H02Y), C02Z(H02Z), C031(H031), C032(H032), C033(H033), C034(H034),
 C035(H035), C039(H039), C03B(H03B), C03D(H03F), C03E(H03G), C03F(H03H),
 C03G(H03I), C03H(H03J), C03J(H03K), C03K(H03L), C03O(H03R), C03Q(H03S),
 C03S(H03W), C03T(H03X), C03V(H03Y), C03W(H03Z), C03X(H03), C03Z(H1AA),
 C040(H040), C041(H041), C043(H043), C044(H044), C045(H045), C046(H046),
 C047(H047), C04A(H04G), C04H(H04V), C04I(H04W), C04O(H2AA), C04S(H6AA),
 C04X(H1BA), C04Y(H2BA), C050(H050), C051(H051), C054(H054), C056(H056),
 C05A(H05P), C05H(H4BA), C05I(H5BA), C05N(H9BA), C05O(H0CA), C05P(H1CA)
4.c Idealised Me refined as rotating group:
 C03C(H03C,H03D,H03E), C03M(H03N,H03O,H03P), C03R(H03T,H03U,H03V), C03Y(H0AA,H,
 HA), C042(H04A,H04B,H04C), C049(H04D,H04E,H04F), C04B(H04H,H04I,H04J),
 C04C(H04K,H04L,H04M), C04D(H04N,H04O,H04P), C04F(H04R,H04S,H04T), C04L(H04Y,HB,
 HC), C04M(H04Z,HD,HE), C04N(H04,HF,HG), C04P(H3AA,HH,HI), C04Q(H4AA,HJ,HK),
 C04U(H8AA,HL,HM), C04W(H0BA,HN,HO), C053(H05A,H05B,H05C), C055(H05D,H05E,H05F),
  C057(H05G,H05H,H05I), C058(H05J,H05K,H05L), C059(H05M,H05N,H05O), C05B(H05Q,
 H05R,H05S), C05D(H05U,H05V,H05W), C05E(H05X,H05Y,HP), C05G(H05,HQ,HR),
 C05J(H6BA,HS,HT), C05L(H7BA,HU,HV), C05M(H8BA,HW,HX), C05Q(H2CA,HY,HZ),
 C05R(H3CA,H6CA,H7CA), C05S(H4CA,H8CA,H9CA), C05T(H5CA,H0DA,H1DA), C9(H9A,H9B,
 H9C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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
Co01 Co 0.32708(3) 0.49834(2) 1.08968(3) 0.02707(17) Uani 1 1 d . . . . .
Co02 Co 0.68921(3) 0.59960(2) 0.36746(3) 0.02992(18) Uani 1 1 d . . . . .
Ti03 Ti 0.14960(3) 0.49564(2) 1.14305(4) 0.0279(2) Uani 1 1 d . . . . .
Ti04 Ti 0.19914(3) 0.42173(2) 1.12083(4) 0.0294(2) Uani 1 1 d . . . . .
Ti05 Ti 0.23558(3) 0.46155(2) 1.25049(4) 0.0283(2) Uani 1 1 d . . . . .
Ti06 Ti 0.79166(3) 0.66878(2) 0.26655(4) 0.0301(2) Uani 1 1 d . . . . .
Ti07 Ti 0.66534(3) 0.69828(2) 0.31000(4) 0.0302(2) Uani 1 1 d . . . . .
Co08 Co 0.69020(3) 0.24340(2) 0.71812(4) 0.0428(2) Uani 1 1 d . . . . .
Ti09 Ti 0.77123(3) 0.68939(2) 0.41432(4) 0.0335(2) Uani 1 1 d . . . . .
Ti0A Ti 0.73595(4) 0.14352(2) 0.68345(5) 0.0534(3) Uani 1 1 d . . . . .
Ti0B Ti 0.79705(4) 0.19337(2) 0.58254(5) 0.0545(3) Uani 1 1 d . . . . .
Ti00 Ti 0.84564(4) 0.18823(2) 0.73058(6) 0.0693(3) Uani 1 1 d . . . . .
P00D P 0.26365(4) 0.53676(2) 1.20147(6) 0.0279(3) Uani 1 1 d . . . . .
P00E P 0.21038(4) 0.47676(3) 1.00685(6) 0.0291(3) Uani 1 1 d . . . . .
P00F P 0.67066(4) 0.62984(2) 0.22620(5) 0.0267(3) Uani 1 1 d . . . . .
P00G P 0.33746(4) 0.42731(3) 1.16297(6) 0.0313(3) Uani 1 1 d . . . . .
P00H P 0.63978(5) 0.66145(3) 0.44726(6) 0.0326(3) Uani 1 1 d . . . . .
P00I P 0.82698(5) 0.61736(3) 0.38143(6) 0.0341(3) Uani 1 1 d . . . . .
P00J P 0.65514(5) 0.19571(3) 0.60055(6) 0.0393(3) Uani 1 1 d . . . . .
P00K P 0.72641(6) 0.18568(3) 0.81737(7) 0.0601(4) Uani 1 1 d . . . . .
P00L P 0.81949(5) 0.26080(3) 0.66596(8) 0.0586(4) Uani 1 1 d . . . . .
O00M O 0.22597(10) 0.46786(6) 1.15149(13) 0.0261(7) Uani 1 1 d . . . . .
O00N O 0.73833(10) 0.63846(6) 0.21327(13) 0.0256(7) Uani 1 1 d . . . . .
O00O O 0.63562(10) 0.66202(6) 0.24874(13) 0.0286(7) Uani 1 1 d . . . . .
O00P O 0.27440(11) 0.49095(6) 1.01097(13) 0.0292(7) Uani 1 1 d . . . . .
O00Q O 0.11876(11) 0.44725(7) 1.12542(13) 0.0320(8) Uani 1 1 d . . . . .
O00R O 0.66301(10) 0.60011(6) 0.27449(13) 0.0302(7) Uani 1 1 d . . . . .
O00S O 0.31633(10) 0.53593(6) 1.15247(13) 0.0300(7) Uani 1 1 d . . . . .
O00T O 0.20105(10) 0.53549(6) 1.16488(13) 0.0276(7) Uani 1 1 d . . . . .
O00U O 0.73279(11) 0.70747(6) 0.24379(14) 0.0324(8) Uani 1 1 d . . . . .
O00V O 0.08127(11) 0.52023(7) 1.14247(13) 0.0322(8) Uani 1 1 d . . . . .
O00W O 0.15128(10) 0.48332(6) 1.24080(13) 0.0297(7) Uani 1 1 d . . . . .
O00X O 0.19618(11) 0.41687(6) 1.22059(13) 0.0305(8) Uani 1 1 d . . . . .
O00Y O 0.26915(10) 0.50837(6) 1.25482(13) 0.0277(7) Uani 1 1 d . . . . .
O00Z O 0.16432(10) 0.49871(6) 1.04583(13) 0.0286(7) Uani 1 1 d . . . . .
O010 O 0.36541(11) 0.45562(6) 1.12032(14) 0.0305(7) Uani 1 1 d . . . . .
O011 O 0.20710(11) 0.43876(6) 1.02870(13) 0.0295(7) Uani 1 1 d . . . . .
O012 O 0.31583(10) 0.44111(6) 1.23082(13) 0.0297(7) Uani 1 1 d . . . . .
O013 O 0.73064(10) 0.66463(6) 0.33938(13) 0.0262(7) Uani 1 1 d . . . . .
O014 O 0.28571(11) 0.40790(6) 1.12588(14) 0.0321(8) Uani 1 1 d . . . . .
O015 O 0.77613(11) 0.59122(7) 0.38516(14) 0.0353(8) Uani 1 1 d . . . . .
O016 O 0.63952(11) 0.62311(7) 0.43515(14) 0.0345(8) Uani 1 1 d . . . . .
O017 O 0.70330(11) 0.67443(7) 0.47056(14) 0.0345(8) Uani 1 1 d . . . . .
O018 O 0.71428(11) 0.72584(6) 0.37781(13) 0.0322(8) Uani 1 1 d . . . . .
O019 O 0.61188(11) 0.72945(6) 0.28466(14) 0.0330(8) Uani 1 1 d . . . . .
O01A O 0.82668(10) 0.69973(7) 0.33782(14) 0.0340(8) Uani 1 1 d . . . . .
O01B O 0.61608(11) 0.68131(7) 0.38544(13) 0.0322(8) Uani 1 1 d . . . . .
O01C O 0.81884(11) 0.64721(7) 0.43078(14) 0.0350(8) Uani 1 1 d . . . . .
O01D O 0.83635(10) 0.63032(7) 0.30945(13) 0.0339(8) Uani 1 1 d . . . . .
O01E O 0.64084(11) 0.22606(7) 0.64492(15) 0.0388(8) Uani 1 1 d . . . . .
O01F O 0.17054(12) 0.38084(7) 1.09830(14) 0.0383(8) Uani 1 1 d . . . . .
O01G O 0.23938(12) 0.45204(7) 1.33683(13) 0.0371(8) Uani 1 1 d . . . . .
O01H O 0.80872(11) 0.71349(7) 0.47816(14) 0.0377(8) Uani 1 1 d . . . . .
O01I O 0.84650(11) 0.67454(7) 0.20378(15) 0.0388(8) Uani 1 1 d . . . . .
O01J O 0.75802(12) 0.27301(7) 0.69115(17) 0.0544(10) Uani 1 1 d . . . . .
O01K O 0.71120(12) 0.20206(7) 0.55665(15) 0.0436(9) Uani 1 1 d . . . . .
O01L O 0.66185(12) 0.16146(7) 0.63890(16) 0.0455(9) Uani 1 1 d . . . . .
N01M N 0.65703(14) 0.55280(8) 0.39498(17) 0.0315(9) Uani 1 1 d . . . . .
N01N N 0.39248(14) 0.51985(8) 1.02886(17) 0.0325(10) Uani 1 1 d . . . . .
N01O N 0.50325(13) 0.45951(7) 0.69068(17) 0.0315(9) Uani 1 1 d . . . . .
O01P O 0.81398(12) 0.24244(7) 0.59774(18) 0.0545(10) Uani 1 1 d . . . . .
O01Q O 0.76858(12) 0.19128(7) 0.67638(16) 0.0463(9) Uani 1 1 d . . . . .
N01R N 0.43138(13) 0.52275(8) 0.92790(16) 0.0310(9) Uani 1 1 d . . . . .
O01S O 0.69215(14) 0.21818(7) 0.80068(16) 0.0559(10) Uani 1 1 d . . . . .
N01T N 0.61931(14) 0.51434(8) 0.46381(17) 0.0304(9) Uani 1 1 d . . . . .
O01U O 0.70679(14) 0.15534(7) 0.77403(16) 0.0550(10) Uani 1 1 d . . . . .
O01V O 0.77574(13) 0.14333(7) 0.59284(17) 0.0556(10) Uani 1 1 d . . . . .
N01W N 0.58710(14) 0.32974(8) 0.77019(18) 0.0359(10) Uani 1 1 d . . . . .
O01X O 0.71288(14) 0.10028(7) 0.68698(18) 0.0581(11) Uani 1 1 d . . . . .
O01Y O 0.85280(13) 0.23832(8) 0.7175(2) 0.0692(12) Uani 1 1 d . . . . .
N01Z N 0.63514(15) 0.28092(9) 0.75648(18) 0.0405(11) Uani 1 1 d . . . . .
O020 O 0.79533(15) 0.19115(7) 0.81311(17) 0.0632(11) Uani 1 1 d . . . . .
O021 O 0.87513(13) 0.18311(8) 0.6355(2) 0.0668(12) Uani 1 1 d . . . . .
O022 O 0.82482(13) 0.19332(8) 0.49892(19) 0.0648(11) Uani 1 1 d . . . . .
O023 O 0.81945(14) 0.13850(7) 0.72404(19) 0.0678(12) Uani 1 1 d . . . . .
C024 C 0.49842(17) 0.39691(10) 0.6827(2) 0.0332(12) Uani 1 1 d . . . . .
H024 H 0.4693 0.3989 0.6485 0.040 Uiso 1 1 calc R . . . .
C025 C 0.52151(16) 0.42634(10) 0.7127(2) 0.0305(11) Uani 1 1 d . . . . .
C026 C 0.51909(17) 0.50587(9) 0.7749(2) 0.0324(12) Uani 1 1 d . . . . .
H026 H 0.5555 0.5126 0.7551 0.039 Uiso 1 1 calc R . . . .
C027 C 0.26561(16) 0.57660(9) 1.2452(2) 0.0263(11) Uani 1 1 d . . . . .
C028 C 0.60984(16) 0.30623(9) 0.7276(2) 0.0277(11) Uani 1 1 d . . . . .
H028 H 0.6072 0.3084 0.6813 0.033 Uiso 1 1 calc R . . . .
C029 C 0.48215(17) 0.48092(10) 0.7444(2) 0.0315(11) Uani 1 1 d . . . . .
C02A C 0.62509(16) 0.54766(10) 0.4496(2) 0.0296(11) Uani 1 1 d . . . . .
H02A H 0.6085 0.5652 0.4752 0.036 Uiso 1 1 calc R . . . .
C02B C 0.53484(17) 0.47384(10) 0.6351(2) 0.0319(12) Uani 1 1 d . . . . .
C02C C 0.44687(16) 0.51069(10) 0.8630(2) 0.0299(11) Uani 1 1 d . . . . .
C02D C 0.56203(16) 0.36236(9) 0.7531(2) 0.0285(11) Uani 1 1 d . . . . .
C02E C 0.50158(16) 0.52043(10) 0.8338(2) 0.0317(12) Uani 1 1 d . . . . .
H02E H 0.5263 0.5369 0.8544 0.038 Uiso 1 1 calc R . . . .
C02F C 0.60813(17) 0.46908(10) 0.5466(2) 0.0350(12) Uani 1 1 d . . . . .
H02F H 0.6392 0.4569 0.5257 0.042 Uiso 1 1 calc R . . . .
C02G C 0.25411(17) 0.60724(10) 1.2123(2) 0.0358(12) Uani 1 1 d . . . . .
H02G H 0.2465 0.6071 1.1664 0.043 Uiso 1 1 calc R . . . .
C02H C 0.56425(17) 0.42324(10) 0.7655(2) 0.0322(12) Uani 1 1 d . . . . .
H02H H 0.5788 0.4427 0.7876 0.039 Uiso 1 1 calc R . . . .
C02I C 0.51800(17) 0.36469(9) 0.7027(2) 0.0313(11) Uani 1 1 d . . . . .
H02I H 0.5020 0.3450 0.6828 0.038 Uiso 1 1 calc R . . . .
C02J C 0.40384(18) 0.50366(11) 0.9746(2) 0.0411(13) Uani 1 1 d . . . . .
H02J H 0.3938 0.4806 0.9682 0.049 Uiso 1 1 calc R . . . .
C02K C 0.59020(16) 0.50049(10) 0.5227(2) 0.0306(11) Uani 1 1 d . . . . .
C02L C 0.57998(18) 0.60273(11) 0.1458(2) 0.0382(13) Uani 1 1 d . . . . .
H02L H 0.5552 0.6039 0.1833 0.046 Uiso 1 1 calc R . . . .
C02M C 0.58425(17) 0.39124(9) 0.7840(2) 0.0321(12) Uani 1 1 d . . . . .
H02M H 0.6134 0.3891 0.8181 0.039 Uiso 1 1 calc R . . . .
C02N C 0.58869(18) 0.67088(10) 0.5145(2) 0.0376(13) Uani 1 1 d . . . . .
C02O C 0.22115(19) 0.45719(11) 0.8751(2) 0.0387(13) Uani 1 1 d . . . . .
H02O H 0.2536 0.4438 0.8907 0.046 Uiso 1 1 calc R . . . .
C02P C 0.42644(17) 0.47256(10) 0.7716(2) 0.0352(12) Uani 1 1 d . . . . .
H02P H 0.4008 0.4569 0.7501 0.042 Uiso 1 1 calc R . . . .
C02Q C 0.11010(18) 0.49525(11) 1.2915(2) 0.0373(12) Uani 1 1 d . . . . .
H02Q H 0.0746 0.5054 1.2684 0.045 Uiso 1 1 calc R . . . .
C02R C 0.65163(19) 0.59902(11) 0.0320(2) 0.0431(13) Uani 1 1 d . . . . .
H02R H 0.6760 0.5980 -0.0058 0.052 Uiso 1 1 calc R . . . .
C02S C 0.06083(17) 0.43432(11) 1.1017(2) 0.0403(13) Uani 1 1 d . . . . .
H02S H 0.0608 0.4094 1.1090 0.048 Uiso 1 1 calc R . . . .
C02T C 0.67431(18) 0.61325(11) 0.0913(2) 0.0373(12) Uani 1 1 d . . . . .
H02T H 0.7144 0.6213 0.0928 0.045 Uiso 1 1 calc R . . . .
C02U C 0.57962(16) 0.45547(10) 0.6023(2) 0.0347(12) Uani 1 1 d . . . . .
H02U H 0.5907 0.4338 0.6177 0.042 Uiso 1 1 calc R . . . .
C02V C 0.40890(17) 0.48759(10) 0.8308(2) 0.0327(12) Uani 1 1 d . . . . .
H02V H 0.3712 0.4821 0.8491 0.039 Uiso 1 1 calc R . . . .
O02W O 0.91814(15) 0.18419(9) 0.7706(2) 0.0809(12) Uani 1 1 d . U . . .
C02X C 0.18827(17) 0.47692(9) 0.9205(2) 0.0307(11) Uani 1 1 d . . . . .
C02Y C 0.51749(17) 0.50585(10) 0.6106(2) 0.0340(12) Uani 1 1 d . . . . .
H02Y H 0.4871 0.5184 0.6318 0.041 Uiso 1 1 calc R . . . .
C02Z C 0.59332(19) 0.58662(11) 0.0300(2) 0.0422(13) Uani 1 1 d . . . . .
H02Z H 0.5773 0.5773 -0.0094 0.051 Uiso 1 1 calc R . . . .
C030 C 0.63870(16) 0.61570(9) 0.1483(2) 0.0267(11) Uani 1 1 d . . . . .
C031 C 0.60887(19) 0.66812(11) 0.5799(2) 0.0408(13) Uani 1 1 d . . . . .
H031 H 0.6493 0.6620 0.5890 0.049 Uiso 1 1 calc R . . . .
C032 C 0.67261(19) 0.52007(11) 0.3733(2) 0.0470(14) Uani 1 1 d . . . . .
H032 H 0.6954 0.5152 0.3355 0.056 Uiso 1 1 calc R . . . .
C033 C 0.41401(18) 0.55286(10) 1.0170(2) 0.0443(14) Uani 1 1 d . . . . .
H033 H 0.4116 0.5711 1.0469 0.053 Uiso 1 1 calc R . . . .
C034 C 0.27836(18) 0.57787(10) 1.3134(2) 0.0407(13) Uani 1 1 d . . . . .
H034 H 0.2864 0.5576 1.3366 0.049 Uiso 1 1 calc R . . . .
C035 C 0.43651(18) 0.40118(11) 1.2338(2) 0.0457(14) Uani 1 1 d . . . . .
H035 H 0.4305 0.4191 1.2637 0.055 Uiso 1 1 calc R . . . .
C036 C 0.55782(19) 0.74776(11) 0.2648(2) 0.0469(14) Uani 1 1 d . . . . .
H036 H 0.5695 0.7716 0.2556 0.056 Uiso 1 1 calc R . . . .
C037 C 0.04417(19) 0.54989(11) 1.1330(2) 0.0417(13) Uani 1 1 d . . . . .
H037 H 0.0084 0.5432 1.1058 0.050 Uiso 1 1 calc R . . . .
C038 C 0.18598(17) 0.38715(10) 1.2622(2) 0.0354(12) Uani 1 1 d . . . . .
H038 H 0.1883 0.3948 1.3089 0.042 Uiso 1 1 calc R . . . .
C039 C 0.54539(17) 0.51887(10) 0.5550(2) 0.0359(12) Uani 1 1 d . . . . .
H039 H 0.5339 0.5404 0.5388 0.043 Uiso 1 1 calc R . . . .
C03A C 0.7026(2) 0.75873(10) 0.4110(2) 0.0473(14) Uani 1 1 d . . . . .
H03A H 0.7386 0.7635 0.4393 0.057 Uiso 1 1 calc R . . . .
C03B C 0.5581(2) 0.58797(12) 0.0869(2) 0.0538(15) Uani 1 1 d . . . . .
H03B H 0.5188 0.5787 0.0858 0.065 Uiso 1 1 calc R . . . .
C03C C 0.64980(18) 0.75610(11) 0.4566(2) 0.0463(14) Uani 1 1 d . . . . .
H03C H 0.6140 0.7492 0.4316 0.070 Uiso 1 1 calc GR . . . .
H03D H 0.6426 0.7780 0.4770 0.070 Uiso 1 1 calc GR . . . .
H03E H 0.6586 0.7394 0.4907 0.070 Uiso 1 1 calc GR . . . .
C03D C 0.1593(2) 0.47640(12) 0.7837(2) 0.0466(14) Uani 1 1 d . . . . .
H03F H 0.1496 0.4763 0.7383 0.056 Uiso 1 1 calc R . . . .
C03E C 0.13999(18) 0.49681(11) 0.8957(2) 0.0404(13) Uani 1 1 d . . . . .
H03G H 0.1172 0.5105 0.9244 0.048 Uiso 1 1 calc R . . . .
C03F C 0.2068(2) 0.45704(11) 0.8081(2) 0.0459(14) Uani 1 1 d . . . . .
H03H H 0.2296 0.4436 0.7790 0.055 Uiso 1 1 calc R . . . .
C03G C 0.1261(2) 0.49601(12) 0.8273(2) 0.0473(14) Uani 1 1 d . . . . .
H03I H 0.0936 0.5091 0.8109 0.057 Uiso 1 1 calc R . . . .
C03H C 0.25370(19) 0.63821(11) 1.2467(2) 0.0435(13) Uani 1 1 d . . . . .
H03J H 0.2446 0.6585 1.2241 0.052 Uiso 1 1 calc R . . . .
C03I C 0.39695(18) 0.39681(10) 1.1798(2) 0.0353(12) Uani 1 1 d . . . . .
C03J C 0.6495(2) 0.49645(11) 0.4158(2) 0.0473(14) Uani 1 1 d . . . . .
H03K H 0.6534 0.4727 0.4128 0.057 Uiso 1 1 calc R . . . .
C03K C 0.6002(2) 0.31775(11) 0.8328(2) 0.0528(15) Uani 1 1 d . . . . .
H03L H 0.5910 0.3282 0.8733 0.063 Uiso 1 1 calc R . . . .
C03L C 0.7328(2) 0.72716(11) 0.1842(2) 0.0506(15) Uani 1 1 d . . . . .
H03M H 0.7762 0.7289 0.1724 0.061 Uiso 1 1 calc R . . . .
C03M C 0.2348(2) 0.36093(10) 1.2526(2) 0.0457(14) Uani 1 1 d . . . . .
H03N H 0.2344 0.3534 1.2068 0.069 Uiso 1 1 calc GR . . . .
H03O H 0.2274 0.3416 1.2814 0.069 Uiso 1 1 calc GR . . . .
H03P H 0.2740 0.3708 1.2634 0.069 Uiso 1 1 calc GR . . . .
C03N C 0.88229(18) 0.72003(11) 0.3354(3) 0.0594(17) Uani 1 1 d . . . . .
H03Q H 0.8914 0.7198 0.2875 0.071 Uiso 1 1 calc R . . . .
C03O C 0.26663(19) 0.63881(10) 1.3133(2) 0.0456(14) Uani 1 1 d . . . . .
H03R H 0.2669 0.6597 1.3361 0.055 Uiso 1 1 calc R . . . .
C03P C 0.89655(18) 0.59565(11) 0.4069(2) 0.0395(13) Uani 1 1 d . . . . .
C03Q C 0.2792(2) 0.60898(12) 1.3471(2) 0.0552(16) Uani 1 1 d . . . . .
H03S H 0.2883 0.6096 1.3927 0.066 Uiso 1 1 calc R . . . .
C03R C 0.12187(19) 0.37344(12) 1.2497(2) 0.0515(15) Uani 1 1 d . . . . .
H03T H 0.0925 0.3913 1.2579 0.077 Uiso 1 1 calc GR . . . .
H03U H 0.1144 0.3545 1.2792 0.077 Uiso 1 1 calc GR . . . .
H03V H 0.1180 0.3659 1.2041 0.077 Uiso 1 1 calc GR . . . .
C03S C 0.4388(2) 0.55458(11) 0.9558(2) 0.0479(14) Uani 1 1 d . . . . .
H03W H 0.4574 0.5736 0.9364 0.058 Uiso 1 1 calc R . . . .
C03T C 0.9275(2) 0.57576(12) 0.3613(3) 0.0575(16) Uani 1 1 d . . . . .
H03X H 0.9144 0.5749 0.3169 0.069 Uiso 1 1 calc R . . . .
C03U C 0.59006(18) 0.19078(12) 0.5447(2) 0.0441(14) Uani 1 1 d . . . . .
C03V C 0.6296(2) 0.28744(11) 0.8236(3) 0.0540(15) Uani 1 1 d . . . . .
H03Y H 0.6439 0.2732 0.8578 0.065 Uiso 1 1 calc R . . . .
C03W C 0.5284(2) 0.68135(14) 0.5020(3) 0.0595(17) Uani 1 1 d . . . . .
H03Z H 0.5143 0.6839 0.4581 0.071 Uiso 1 1 calc R . . . .
C03X C 0.5108(2) 0.68420(13) 0.6206(3) 0.0583(16) Uani 1 1 d . . . . .
H03 H 0.4850 0.6883 0.6564 0.070 Uiso 1 1 calc R . . . .
C03Y C 0.1397(2) 0.52342(13) 1.3331(2) 0.0519(15) Uani 1 1 d . . . . .
H0AA H 0.1784 0.5155 1.3505 0.078 Uiso 1 1 calc GR . . . .
H H 0.1134 0.5293 1.3695 0.078 Uiso 1 1 calc GR . . . .
HA H 0.1461 0.5433 1.3056 0.078 Uiso 1 1 calc GR . . . .
C03Z C 0.4065(2) 0.36840(12) 1.1377(3) 0.0573(16) Uani 1 1 d . . . . .
H1AA H 0.3795 0.3644 1.1022 0.069 Uiso 1 1 calc R . . . .
C040 C 0.4854(2) 0.37849(12) 1.2430(3) 0.0626(17) Uani 1 1 d . . . . .
H040 H 0.5121 0.3818 1.2791 0.075 Uiso 1 1 calc R . . . .
C041 C 0.9190(2) 0.59738(14) 0.4714(3) 0.0617(17) Uani 1 1 d . . . . .
H041 H 0.9000 0.6118 0.5018 0.074 Uiso 1 1 calc R . . . .
C042 C 0.51361(19) 0.74804(12) 0.3221(3) 0.0584(17) Uani 1 1 d . . . . .
H04A H 0.5017 0.7249 0.3323 0.088 Uiso 1 1 calc GR . . . .
H04B H 0.4780 0.7612 0.3098 0.088 Uiso 1 1 calc GR . . . .
H04C H 0.5330 0.7582 0.3607 0.088 Uiso 1 1 calc GR . . . .
C043 C 0.9987(2) 0.55815(15) 0.4482(3) 0.0750(18) Uani 1 1 d . . . . .
H043 H 1.0324 0.5453 0.4623 0.090 Uiso 1 1 calc R . . . .
C044 C 0.5698(2) 0.67439(12) 0.6316(3) 0.0547(16) Uani 1 1 d . . . . .
H044 H 0.5840 0.6719 0.6754 0.066 Uiso 1 1 calc R . . . .
C045 C 0.9788(2) 0.55681(13) 0.3824(3) 0.0696(18) Uani 1 1 d . . . . .
H045 H 0.9995 0.5432 0.3519 0.084 Uiso 1 1 calc R . . . .
C046 C 0.4552(2) 0.34643(13) 1.1485(3) 0.0705(18) Uani 1 1 d . . . . .
H046 H 0.4611 0.3279 1.1198 0.085 Uiso 1 1 calc R . . . .
C047 C 0.4892(2) 0.68805(14) 0.5549(3) 0.0661(18) Uani 1 1 d . . . . .
H047 H 0.4490 0.6950 0.5466 0.079 Uiso 1 1 calc R . . . .
C048 C 0.6791(2) 0.06919(11) 0.6996(3) 0.0594(17) Uani 1 1 d . . . . .
H048 H 0.6601 0.0619 0.6572 0.071 Uiso 1 1 calc R . . . .
C049 C 0.2116(2) 0.34438(13) 1.0135(3) 0.0667(17) Uani 1 1 d . . . . .
H04D H 0.2019 0.3602 0.9779 0.100 Uiso 1 1 calc GR . . . .
H04E H 0.2109 0.3213 0.9964 0.100 Uiso 1 1 calc GR . . . .
H04F H 0.2517 0.3494 1.0313 0.100 Uiso 1 1 calc GR . . . .
C04A C 0.5600(2) 0.21875(14) 0.5206(2) 0.0603(16) Uani 1 1 d . . . . .
H04G H 0.5737 0.2407 0.5314 0.072 Uiso 1 1 calc R . . . .
C04B C 0.0865(2) 0.46558(13) 1.3337(2) 0.0571(16) Uani 1 1 d . . . . .
H04H H 0.0694 0.4482 1.3049 0.086 Uiso 1 1 calc GR . . . .
H04I H 0.0555 0.4738 1.3633 0.086 Uiso 1 1 calc GR . . . .
H04J H 0.1198 0.4560 1.3594 0.086 Uiso 1 1 calc GR . . . .
C04C C 0.0804(2) 0.57632(12) 1.0934(3) 0.0669(18) Uani 1 1 d . . . . .
H04K H 0.1165 0.5828 1.1184 0.100 Uiso 1 1 calc GR . . . .
H04L H 0.0554 0.5963 1.0855 0.100 Uiso 1 1 calc GR . . . .
H04M H 0.0921 0.5666 1.0513 0.100 Uiso 1 1 calc GR . . . .
C04D C 0.8803(2) 0.62438(12) 0.1430(3) 0.0663(17) Uani 1 1 d . . . . .
H04N H 0.8937 0.6122 0.1823 0.099 Uiso 1 1 calc GR . . . .
H04O H 0.9044 0.6173 0.1055 0.099 Uiso 1 1 calc GR . . . .
H04P H 0.8379 0.6194 0.1341 0.099 Uiso 1 1 calc GR . . . .
C04E C 0.8286(2) 0.71959(14) 0.5447(2) 0.0682(18) Uani 1 1 d . . . . .
H04Q H 0.7935 0.7295 0.5680 0.082 Uiso 1 1 calc R . . . .
C04F C 0.6987(2) 0.78720(12) 0.3614(3) 0.0654(18) Uani 1 1 d . . . . .
H04R H 0.7359 0.7882 0.3364 0.098 Uiso 1 1 calc GR . . . .
H04S H 0.6929 0.8086 0.3844 0.098 Uiso 1 1 calc GR . . . .
H04T H 0.6647 0.7832 0.3314 0.098 Uiso 1 1 calc GR . . . .
C04G C 0.8883(2) 0.66287(13) 0.1541(3) 0.0769(18) Uani 1 1 d . . . . .
H04U H 0.8747 0.6738 0.1123 0.092 Uiso 1 1 calc R . . . .
C04H C 0.4950(2) 0.35169(13) 1.2010(3) 0.0677(17) Uani 1 1 d . . . . .
H04V H 0.5283 0.3371 1.2077 0.081 Uiso 1 1 calc R . . . .
C04I C 0.4874(2) 0.18245(16) 0.4645(3) 0.0718(19) Uani 1 1 d . . . . .
H04W H 0.4514 0.1795 0.4396 0.086 Uiso 1 1 calc R . . . .
C04J C 0.8657(2) 0.29779(11) 0.6531(3) 0.0692(19) Uani 1 1 d . . . . .
C04K C 0.1656(2) 0.34784(12) 1.0673(3) 0.0809(17) Uani 1 1 d . . . . .
H04X H 0.1806 0.3320 1.1020 0.097 Uiso 1 1 calc R . . . .
C04L C 0.0526(2) 0.44032(15) 1.0280(2) 0.0774(19) Uani 1 1 d . . . . .
H04Y H 0.0460 0.4644 1.0199 0.116 Uiso 1 1 calc GR . . . .
HB H 0.0178 0.4275 1.0119 0.116 Uiso 1 1 calc GR . . . .
HC H 0.0886 0.4329 1.0051 0.116 Uiso 1 1 calc GR . . . .
C04M C 0.5333(2) 0.73222(14) 0.2005(3) 0.0683(18) Uani 1 1 d . . . . .
H04Z H 0.5626 0.7355 0.1656 0.103 Uiso 1 1 calc GR . . . .
HD H 0.4955 0.7432 0.1882 0.103 Uiso 1 1 calc GR . . . .
HE H 0.5264 0.7081 0.2069 0.103 Uiso 1 1 calc GR . . . .
C04N C 0.9344(2) 0.70018(15) 0.3641(4) 0.101(3) Uani 1 1 d . . . . .
H04 H 0.9310 0.6994 0.4120 0.152 Uiso 1 1 calc GR . . . .
HF H 0.9723 0.7111 0.3525 0.152 Uiso 1 1 calc GR . . . .
HG H 0.9337 0.6772 0.3466 0.152 Uiso 1 1 calc GR . . . .
C04O C 0.5190(2) 0.15465(17) 0.4859(3) 0.087(2) Uani 1 1 d . . . . .
H2AA H 0.5065 0.1328 0.4723 0.105 Uiso 1 1 calc R . . . .
C04P C 0.7040(3) 0.70931(14) 0.1275(3) 0.094(2) Uani 1 1 d . . . . .
H3AA H 0.7197 0.6863 0.1250 0.141 Uiso 1 1 calc GR . . . .
HH H 0.7130 0.7214 0.0869 0.141 Uiso 1 1 calc GR . . . .
HI H 0.6605 0.7086 0.1335 0.141 Uiso 1 1 calc GR . . . .
C04Q C 0.00915(19) 0.44900(14) 1.1404(3) 0.074(2) Uani 1 1 d . . . . .
H4AA H 0.0146 0.4435 1.1870 0.111 Uiso 1 1 calc GR . . . .
HJ H -0.0288 0.4394 1.1244 0.111 Uiso 1 1 calc GR . . . .
HK H 0.0084 0.4735 1.1349 0.111 Uiso 1 1 calc GR . . . .
C04R C 0.8438(3) 0.10785(13) 0.7562(3) 0.089(2) Uani 1 1 d . . . . .
H5AA H 0.8211 0.0881 0.7384 0.107 Uiso 1 1 calc R . . . .
C04S C 0.5076(2) 0.21452(16) 0.4789(3) 0.0687(18) Uani 1 1 d . . . . .
H6AA H 0.4873 0.2336 0.4616 0.082 Uiso 1 1 calc R . . . .
C04T C 0.2576(3) 0.43803(16) 1.4038(3) 0.144(2) Uani 1 1 d D . . . .
H7AA H 0.2294 0.4184 1.4049 0.173 Uiso 1 1 calc R . . . .
C04U C 0.8076(3) 0.08589(14) 0.5633(3) 0.090(2) Uani 1 1 d . . . . .
H8AA H 0.8477 0.0911 0.5806 0.134 Uiso 1 1 calc GR . . . .
HL H 0.8108 0.0696 0.5273 0.134 Uiso 1 1 calc GR . . . .
HM H 0.7832 0.0762 0.5983 0.134 Uiso 1 1 calc GR . . . .
C04V C 0.7776(3) 0.11832(12) 0.5377(3) 0.082(2) Uani 1 1 d . . . . .
H9AA H 0.8051 0.1279 0.5042 0.098 Uiso 1 1 calc R . . . .
C04W C 0.0218(3) 0.56256(14) 1.1981(3) 0.083(2) Uani 1 1 d . . . . .
H0BA H -0.0007 0.5446 1.2199 0.124 Uiso 1 1 calc GR . . . .
HN H -0.0045 0.5820 1.1908 0.124 Uiso 1 1 calc GR . . . .
HO H 0.0561 0.5692 1.2258 0.124 Uiso 1 1 calc GR . . . .
C04X C 0.5698(2) 0.15801(14) 0.5279(3) 0.0684(17) Uani 1 1 d . . . . .
H1BA H 0.5899 0.1387 0.5445 0.082 Uiso 1 1 calc R . . . .
C04Y C 0.9687(2) 0.57844(17) 0.4921(3) 0.087(2) Uani 1 1 d . . . . .
H2BA H 0.9818 0.5795 0.5365 0.105 Uiso 1 1 calc R . . . .
C04Z C 0.9381(2) 0.18083(13) 0.6131(3) 0.080(2) Uani 1 1 d . . . . .
H3BA H 0.9646 0.1748 0.6513 0.095 Uiso 1 1 calc R . . . .
C050 C 0.6699(3) 0.14541(15) 0.9175(3) 0.081(2) Uani 1 1 d . . . . .
H050 H 0.6614 0.1296 0.8837 0.097 Uiso 1 1 calc R . . . .
C051 C 0.8862(2) 0.31748(13) 0.7056(4) 0.099(3) Uani 1 1 d . . . . .
H051 H 0.8775 0.3105 0.7490 0.119 Uiso 1 1 calc R . . . .
C052 C 0.7064(3) 0.17520(14) 0.9028(3) 0.0709(18) Uani 1 1 d . . . . .
C053 C 0.7131(3) 0.76211(15) 0.1911(3) 0.099(3) Uani 1 1 d . . . . .
H05A H 0.6722 0.7626 0.2082 0.149 Uiso 1 1 calc GR . . . .
H05B H 0.7137 0.7732 0.1482 0.149 Uiso 1 1 calc GR . . . .
H05C H 0.7402 0.7740 0.2215 0.149 Uiso 1 1 calc GR . . . .
C054 C 0.9191(3) 0.34715(16) 0.6964(4) 0.116(3) Uani 1 1 d . . . . .
H054 H 0.9315 0.3601 0.7333 0.139 Uiso 1 1 calc R . . . .
C055 C 0.8419(3) 0.68603(14) 0.5783(3) 0.087(2) Uani 1 1 d . . . . .
H05D H 0.8100 0.6699 0.5673 0.130 Uiso 1 1 calc GR . . . .
H05E H 0.8437 0.6893 0.6259 0.130 Uiso 1 1 calc GR . . . .
H05F H 0.8805 0.6773 0.5632 0.130 Uiso 1 1 calc GR . . . .
C056 C 0.6469(3) 0.13978(18) 0.9820(3) 0.091(2) Uani 1 1 d . . . . .
H056 H 0.6222 0.1211 0.9921 0.109 Uiso 1 1 calc R . . . .
C057 C 0.9489(2) 0.67478(19) 0.1655(4) 0.129(3) Uani 1 1 d . . . . .
H05G H 0.9483 0.6991 0.1738 0.193 Uiso 1 1 calc GR . . . .
H05H H 0.9732 0.6702 0.1267 0.193 Uiso 1 1 calc GR . . . .
H05I H 0.9664 0.6631 0.2036 0.193 Uiso 1 1 calc GR . . . .
C058 C 0.7193(3) 0.11385(18) 0.5052(3) 0.103(3) Uani 1 1 d . . . . .
H05J H 0.6900 0.1059 0.5371 0.155 Uiso 1 1 calc GR . . . .
H05K H 0.7230 0.0973 0.4699 0.155 Uiso 1 1 calc GR . . . .
H05L H 0.7059 0.1354 0.4868 0.155 Uiso 1 1 calc GR . . . .
C059 C 0.3134(3) 0.41948(18) 1.3957(3) 0.115(2) Uani 1 1 d . U . . .
H05M H 0.3051 0.3982 1.3728 0.172 Uiso 1 1 calc GR . . . .
H05N H 0.3312 0.4147 1.4389 0.172 Uiso 1 1 calc GR . . . .
H05O H 0.3414 0.4330 1.3700 0.172 Uiso 1 1 calc GR . . . .
C05A C 0.9333(3) 0.35748(16) 0.6343(4) 0.121(3) Uani 1 1 d . . . . .
H05P H 0.9546 0.3780 0.6284 0.145 Uiso 1 1 calc R . . . .
C05B C 0.1090(3) 0.33713(17) 1.0552(4) 0.128(3) Uani 1 1 d . . . . .
H05Q H 0.0869 0.3362 1.0963 0.192 Uiso 1 1 calc GR . . . .
H05R H 0.1102 0.3146 1.0355 0.192 Uiso 1 1 calc GR . . . .
H05S H 0.0890 0.3528 1.0248 0.192 Uiso 1 1 calc GR . . . .
C05C C 0.8343(3) 0.2129(3) 0.4320(4) 0.256(5) Uani 1 1 d D . . . .
H05T H 0.8482 0.2368 0.4365 0.307 Uiso 1 1 calc R . . . .
C05D C 0.9576(2) 0.21552(14) 0.5861(4) 0.106(3) Uani 1 1 d . . . . .
H05U H 0.9302 0.2223 0.5505 0.158 Uiso 1 1 calc GR . . . .
H05V H 0.9986 0.2139 0.5693 0.158 Uiso 1 1 calc GR . . . .
H05W H 0.9565 0.2323 0.6213 0.158 Uiso 1 1 calc GR . . . .
C05E C 0.8773(3) 0.74501(16) 0.5487(3) 0.114(2) Uani 1 1 d . . . . .
H05X H 0.9131 0.7363 0.5269 0.172 Uiso 1 1 calc GR . . . .
H05Y H 0.8869 0.7497 0.5948 0.172 Uiso 1 1 calc GR . . . .
HP H 0.8641 0.7658 0.5270 0.172 Uiso 1 1 calc GR . . . .
C05F C 0.9735(2) 0.1910(2) 0.8078(4) 0.122(3) Uani 1 1 d . . . . .
H05Z H 1.0039 0.1748 0.7908 0.146 Uiso 1 1 calc R . . . .
C05G C 0.9424(3) 0.15204(16) 0.5591(4) 0.112(3) Uani 1 1 d . . . . .
H05 H 0.9312 0.1304 0.5785 0.167 Uiso 1 1 calc GR . . . .
HQ H 0.9836 0.1507 0.5430 0.167 Uiso 1 1 calc GR . . . .
HR H 0.9150 0.1573 0.5225 0.167 Uiso 1 1 calc GR . . . .
C05H C 0.6644(3) 0.16512(19) 1.0312(3) 0.112(2) Uani 1 1 d . . . . .
H4BA H 0.6501 0.1624 1.0745 0.134 Uiso 1 1 calc R . . . .
C05I C 0.7183(4) 0.19810(17) 0.9531(3) 0.121(3) Uani 1 1 d . . . . .
H5BA H 0.7392 0.2181 0.9422 0.145 Uiso 1 1 calc R . . . .
C05J C 0.9110(3) 0.10298(16) 0.7392(4) 0.129(3) Uani 1 1 d . . . . .
H6BA H 0.9163 0.1059 0.6919 0.193 Uiso 1 1 calc GR . . . .
HS H 0.9239 0.0803 0.7521 0.193 Uiso 1 1 calc GR . . . .
HT H 0.9353 0.1197 0.7629 0.193 Uiso 1 1 calc GR . . . .
C05L C 0.7204(3) 0.04207(16) 0.7214(5) 0.139(4) Uani 1 1 d . . . . .
H7BA H 0.7531 0.0398 0.6899 0.209 Uiso 1 1 calc GR . . . .
HU H 0.6984 0.0208 0.7240 0.209 Uiso 1 1 calc GR . . . .
HV H 0.7372 0.0477 0.7647 0.209 Uiso 1 1 calc GR . . . .
C05M C 0.8331(3) 0.10925(16) 0.8319(4) 0.128(3) Uani 1 1 d . . . . .
H8BA H 0.8584 0.1268 0.8515 0.191 Uiso 1 1 calc GR . . . .
HW H 0.8434 0.0874 0.8515 0.191 Uiso 1 1 calc GR . . . .
HX H 0.7908 0.1143 0.8401 0.191 Uiso 1 1 calc GR . . . .
C05N C 0.7018(4) 0.19377(18) 1.0176(4) 0.132(3) Uani 1 1 d . . . . .
H9BA H 0.7145 0.2089 1.0511 0.159 Uiso 1 1 calc R . . . .
C05O C 0.9164(3) 0.33757(19) 0.5781(5) 0.155(4) Uani 1 1 d . . . . .
H0CA H 0.9280 0.3436 0.5350 0.186 Uiso 1 1 calc R . . . .
C05P C 0.8816(3) 0.30861(17) 0.5907(4) 0.127(3) Uani 1 1 d . . . . .
H1CA H 0.8681 0.2957 0.5542 0.153 Uiso 1 1 calc R . . . .
C05Q C 0.8754(4) 0.7541(2) 0.3477(5) 0.160(3) Uani 1 1 d . U . . .
H2CA H 0.8516 0.7644 0.3123 0.239 Uiso 1 1 calc GR . . . .
HY H 0.9149 0.7649 0.3502 0.239 Uiso 1 1 calc GR . . . .
HZ H 0.8547 0.7572 0.3894 0.239 Uiso 1 1 calc GR . . . .
C05R C 0.6313(3) 0.07580(19) 0.7451(5) 0.183(4) Uani 1 1 d . . . . .
H3CA H 0.6484 0.0843 0.7864 0.274 Uiso 1 1 calc GR . . . .
H6CA H 0.6092 0.0549 0.7535 0.274 Uiso 1 1 calc GR . . . .
H7CA H 0.6039 0.0926 0.7264 0.274 Uiso 1 1 calc GR . . . .
C05S C 0.7784(4) 0.2084(2) 0.3981(4) 0.167(4) Uani 1 1 d . . . . .
H4CA H 0.7686 0.1844 0.3962 0.251 Uiso 1 1 calc GR . . . .
H8CA H 0.7814 0.2174 0.3535 0.251 Uiso 1 1 calc GR . . . .
H9CA H 0.7467 0.2205 0.4215 0.251 Uiso 1 1 calc GR . . . .
C05T C 0.9965(4) 0.2240(2) 0.7927(5) 0.259(4) Uani 1 1 d . . . . .
H5CA H 0.9830 0.2306 0.7486 0.389 Uiso 1 1 calc GR . . . .
H0DA H 1.0405 0.2236 0.7945 0.389 Uiso 1 1 calc GR . . . .
H1DA H 0.9816 0.2403 0.8247 0.389 Uiso 1 1 calc GR . . . .
C9 C 0.2343(6) 0.4564(3) 1.4576(5) 0.278(4) Uani 1 1 d D U . . .
H9A H 0.2633 0.4736 1.4713 0.417 Uiso 1 1 calc GR . . . .
H9B H 0.2271 0.4409 1.4942 0.417 Uiso 1 1 calc GR . . . .
H9C H 0.1964 0.4672 1.4444 0.417 Uiso 1 1 calc GR . . . .
C13 C 0.8785(5) 0.1893(3) 0.4043(6) 0.277(4) Uani 1 1 d D U . . .
H13A H 0.9059 0.1816 0.4392 0.416 Uiso 1 1 calc GR . . . .
H13B H 0.9015 0.2007 0.3702 0.416 Uiso 1 1 calc GR . . . .
H13C H 0.8575 0.1699 0.3853 0.416 Uiso 1 1 calc GR . . . .
C14 C 0.9635(4) 0.1810(3) 0.8787(5) 0.296(6) Uani 1 1 d . . . . .
H14A H 0.9251 0.1903 0.8934 0.444 Uiso 1 1 calc GR . . . .
H14B H 0.9961 0.1900 0.9062 0.444 Uiso 1 1 calc GR . . . .
H14C H 0.9627 0.1564 0.8822 0.444 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O00P 1.957(3) . ?
Co01 O00S 1.943(3) . ?
Co01 O010 1.955(2) . ?
Co01 N01N 2.063(3) . ?
Co02 O00R 1.937(3) . ?
Co02 O015 1.952(3) . ?
Co02 O016 1.969(3) . ?
Co02 N01M 2.030(3) . ?
Ti03 Ti04 3.1054(10) . ?
Ti03 Ti05 3.1278(10) . ?
Ti03 O00M 1.991(2) . ?
Ti03 O00Q 2.028(3) . ?
Ti03 O00T 1.960(2) . ?
Ti03 O00V 1.771(2) . ?
Ti03 O00W 2.011(3) . ?
Ti03 O00Z 1.976(3) . ?
Ti04 Ti05 3.1129(10) . ?
Ti04 O00M 1.982(2) . ?
Ti04 O00Q 2.018(3) . ?
Ti04 O00X 2.004(3) . ?
Ti04 O011 1.966(3) . ?
Ti04 O014 1.965(3) . ?
Ti04 O01F 1.765(3) . ?
Ti05 O00M 2.002(3) . ?
Ti05 O00W 2.032(2) . ?
Ti05 O00X 2.026(3) . ?
Ti05 O00Y 1.965(2) . ?
Ti05 O012 1.967(2) . ?
Ti05 O01G 1.765(3) . ?
Ti06 Ti07 3.1189(9) . ?
Ti06 Ti09 3.0970(11) . ?
Ti06 O00N 1.961(2) . ?
Ti06 O00U 2.027(3) . ?
Ti06 O013 1.991(3) . ?
Ti06 O01A 2.008(3) . ?
Ti06 O01D 1.975(3) . ?
Ti06 O01I 1.759(3) . ?
Ti07 Ti09 3.1111(10) . ?
Ti07 O00O 1.972(3) . ?
Ti07 O00U 2.023(3) . ?
Ti07 O013 2.017(2) . ?
Ti07 O018 2.022(3) . ?
Ti07 O019 1.753(3) . ?
Ti07 O01B 1.976(3) . ?
Co08 O01E 1.927(3) . ?
Co08 O01J 1.956(3) . ?
Co08 O01S 1.919(3) . ?
Co08 N01Z 2.045(3) . ?
Ti09 O013 1.980(3) . ?
Ti09 O017 1.960(3) . ?
Ti09 O018 2.016(3) . ?
Ti09 O01A 2.002(3) . ?
Ti09 O01C 1.967(3) . ?
Ti09 O01H 1.774(3) . ?
Ti0A Ti0B 3.1097(13) . ?
Ti0A Ti00 3.0955(12) . ?
Ti0A O01L 1.964(3) . ?
Ti0A O01Q 1.995(3) . ?
Ti0A O01U 1.980(3) . ?
Ti0A O01V 2.018(4) . ?
Ti0A O01X 1.757(3) . ?
Ti0A O023 1.994(3) . ?
Ti0B Ti00 3.1356(15) . ?
Ti0B O01K 1.966(3) . ?
Ti0B O01P 1.967(3) . ?
Ti0B O01Q 1.984(3) . ?
Ti0B O01V 2.012(3) . ?
Ti0B O021 2.034(3) . ?
Ti0B O022 1.785(4) . ?
Ti00 O01Q 1.992(3) . ?
Ti00 O01Y 1.972(3) . ?
Ti00 O020 1.996(4) . ?
Ti00 O021 2.022(4) . ?
Ti00 O023 2.021(3) . ?
Ti00 O02W 1.770(4) . ?
P00D O00S 1.520(3) . ?
P00D O00T 1.542(3) . ?
P00D O00Y 1.538(3) . ?
P00D C027 1.779(4) . ?
P00E O00P 1.503(3) . ?
P00E O00Z 1.538(3) . ?
P00E O011 1.543(3) . ?
P00E C02X 1.785(4) . ?
P00F O00N 1.539(2) . ?
P00F O00O 1.537(3) . ?
P00F O00R 1.517(3) . ?
P00F C030 1.784(4) . ?
P00G O010 1.524(3) . ?
P00G O012 1.538(3) . ?
P00G O014 1.540(3) . ?
P00G C03I 1.787(4) . ?
P00H O016 1.511(3) . ?
P00H O017 1.541(3) . ?
P00H O01B 1.541(3) . ?
P00H C02N 1.795(4) . ?
P00I O015 1.507(3) . ?
P00I O01C 1.535(3) . ?
P00I O01D 1.540(3) . ?
P00I C03P 1.805(4) . ?
P00J O01E 1.511(3) . ?
P00J O01K 1.534(3) . ?
P00J O01L 1.543(3) . ?
P00J C03U 1.805(4) . ?
P00K O01S 1.504(3) . ?
P00K O01U 1.522(3) . ?
P00K O020 1.522(4) . ?
P00K C052 1.813(6) . ?
P00L O01J 1.515(3) . ?
P00L O01P 1.542(4) . ?
P00L O01Y 1.528(4) . ?
P00L C04J 1.778(5) . ?
O00Q C02S 1.435(4) . ?
O00U C03L 1.415(5) . ?
O00V C037 1.421(5) . ?
O00W C02Q 1.439(5) . ?
O00X C038 1.442(5) . ?
O018 C03A 1.465(5) . ?
O019 C036 1.429(5) . ?
O01A C03N 1.449(5) . ?
O01F C04K 1.429(5) . ?
O01G C04T 1.494(6) . ?
O01H C04E 1.414(5) . ?
O01I C04G 1.429(6) . ?
N01M C02A 1.317(5) . ?
N01M C032 1.388(5) . ?
N01N C02J 1.280(5) . ?
N01N C033 1.389(5) . ?
N01O C025 1.419(5) . ?
N01O C029 1.439(5) . ?
N01O C02B 1.427(5) . ?
N01R C02C 1.424(5) . ?
N01R C02J 1.341(5) . ?
N01R C03S 1.367(5) . ?
N01T C02A 1.333(5) . ?
N01T C02K 1.447(5) . ?
N01T C03J 1.361(5) . ?
O01V C04V 1.470(6) . ?
N01W C028 1.348(5) . ?
N01W C02D 1.422(5) . ?
N01W C03K 1.362(6) . ?
O01X C048 1.441(5) . ?
N01Z C028 1.264(5) . ?
N01Z C03V 1.372(6) . ?
O021 C04Z 1.454(6) . ?
O022 C05C 1.556(10) . ?
O023 C04R 1.452(6) . ?
C024 H024 0.9300 . ?
C024 C025 1.384(5) . ?
C024 C02I 1.382(5) . ?
C025 C02H 1.404(5) . ?
C026 H026 0.9300 . ?
C026 C029 1.396(5) . ?
C026 C02E 1.366(6) . ?
C027 C02G 1.382(5) . ?
C027 C034 1.388(6) . ?
C028 H028 0.9300 . ?
C029 C02P 1.377(5) . ?
C02A H02A 0.9300 . ?
C02B C02U 1.383(5) . ?
C02B C02Y 1.389(5) . ?
C02C C02E 1.388(5) . ?
C02C C02V 1.376(5) . ?
C02D C02I 1.385(5) . ?
C02D C02M 1.368(5) . ?
C02E H02E 0.9300 . ?
C02F H02F 0.9300 . ?
C02F C02K 1.367(5) . ?
C02F C02U 1.386(6) . ?
C02G H02G 0.9300 . ?
C02G C03H 1.387(6) . ?
C02H H02H 0.9300 . ?
C02H C02M 1.368(5) . ?
C02I H02I 0.9300 . ?
C02J H02J 0.9300 . ?
C02K C039 1.378(5) . ?
C02L H02L 0.9300 . ?
C02L C030 1.377(5) . ?
C02L C03B 1.388(6) . ?
C02M H02M 0.9300 . ?
C02N C031 1.377(6) . ?
C02N C03W 1.397(6) . ?
C02O H02O 0.9300 . ?
C02O C02X 1.393(6) . ?
C02O C03F 1.371(6) . ?
C02P H02P 0.9300 . ?
C02P C02V 1.378(6) . ?
C02Q H02Q 0.9800 . ?
C02Q C03Y 1.516(6) . ?
C02Q C04B 1.523(6) . ?
C02R H02R 0.9300 . ?
C02R C02T 1.393(6) . ?
C02R C02Z 1.361(6) . ?
C02S H02S 0.9800 . ?
C02S C04L 1.499(6) . ?
C02S C04Q 1.489(6) . ?
C02T H02T 0.9300 . ?
C02T C030 1.390(6) . ?
C02U H02U 0.9300 . ?
C02V H02V 0.9300 . ?
O02W C05F 1.435(7) . ?
C02X C03E 1.393(5) . ?
C02Y H02Y 0.9300 . ?
C02Y C039 1.371(6) . ?
C02Z H02Z 0.9300 . ?
C02Z C03B 1.382(6) . ?
C031 H031 0.9300 . ?
C031 C044 1.371(6) . ?
C032 H032 0.9300 . ?
C032 C03J 1.353(6) . ?
C033 H033 0.9300 . ?
C033 C03S 1.345(6) . ?
C034 H034 0.9300 . ?
C034 C03Q 1.386(6) . ?
C035 H035 0.9300 . ?
C035 C03I 1.384(6) . ?
C035 C040 1.394(6) . ?
C036 H036 0.9800 . ?
C036 C042 1.506(7) . ?
C036 C04M 1.511(7) . ?
C037 H037 0.9800 . ?
C037 C04C 1.524(6) . ?
C037 C04W 1.480(7) . ?
C038 H038 0.9800 . ?
C038 C03M 1.488(6) . ?
C038 C03R 1.515(6) . ?
C039 H039 0.9300 . ?
C03A H03A 0.9800 . ?
C03A C03C 1.481(6) . ?
C03A C04F 1.487(7) . ?
C03B H03B 0.9300 . ?
C03C H03C 0.9600 . ?
C03C H03D 0.9600 . ?
C03C H03E 0.9600 . ?
C03D H03F 0.9300 . ?
C03D C03F 1.365(6) . ?
C03D C03G 1.371(6) . ?
C03E H03G 0.9300 . ?
C03E C03G 1.395(6) . ?
C03F H03H 0.9300 . ?
C03G H03I 0.9300 . ?
C03H H03J 0.9300 . ?
C03H C03O 1.357(6) . ?
C03I C03Z 1.405(6) . ?
C03J H03K 0.9300 . ?
C03K H03L 0.9300 . ?
C03K C03V 1.356(6) . ?
C03L H03M 0.9800 . ?
C03L C04P 1.464(7) . ?
C03L C053 1.433(7) . ?
C03M H03N 0.9600 . ?
C03M H03O 0.9600 . ?
C03M H03P 0.9600 . ?
C03N H03Q 0.9800 . ?
C03N C04N 1.484(7) . ?
C03N C05Q 1.357(10) . ?
C03O H03R 0.9300 . ?
C03O C03Q 1.370(6) . ?
C03P C03T 1.378(6) . ?
C03P C041 1.374(6) . ?
C03Q H03S 0.9300 . ?
C03R H03T 0.9600 . ?
C03R H03U 0.9600 . ?
C03R H03V 0.9600 . ?
C03S H03W 0.9300 . ?
C03T H03X 0.9300 . ?
C03T C045 1.400(6) . ?
C03U C04A 1.357(7) . ?
C03U C04X 1.389(7) . ?
C03V H03Y 0.9300 . ?
C03W H03Z 0.9300 . ?
C03W C047 1.393(7) . ?
C03X H03 0.9300 . ?
C03X C044 1.358(7) . ?
C03X C047 1.396(7) . ?
C03Y H0AA 0.9600 . ?
C03Y H 0.9600 . ?
C03Y HA 0.9600 . ?
C03Z H1AA 0.9300 . ?
C03Z C046 1.379(7) . ?
C040 H040 0.9300 . ?
C040 C04H 1.357(7) . ?
C041 H041 0.9300 . ?
C041 C04Y 1.370(7) . ?
C042 H04A 0.9600 . ?
C042 H04B 0.9600 . ?
C042 H04C 0.9600 . ?
C043 H043 0.9300 . ?
C043 C045 1.380(7) . ?
C043 C04Y 1.355(8) . ?
C044 H044 0.9300 . ?
C045 H045 0.9300 . ?
C046 H046 0.9300 . ?
C046 C04H 1.368(7) . ?
C047 H047 0.9300 . ?
C048 H048 0.9800 . ?
C048 C05L 1.452(8) . ?
C048 C05R 1.416(9) . ?
C049 H04D 0.9600 . ?
C049 H04E 0.9600 . ?
C049 H04F 0.9600 . ?
C049 C04K 1.486(7) . ?
C04A H04G 0.9300 . ?
C04A C04S 1.414(7) . ?
C04B H04H 0.9600 . ?
C04B H04I 0.9600 . ?
C04B H04J 0.9600 . ?
C04C H04K 0.9600 . ?
C04C H04L 0.9600 . ?
C04C H04M 0.9600 . ?
C04D H04N 0.9600 . ?
C04D H04O 0.9600 . ?
C04D H04P 0.9600 . ?
C04D C04G 1.524(7) . ?
C04E H04Q 0.9800 . ?
C04E C055 1.494(7) . ?
C04E C05E 1.453(8) . ?
C04F H04R 0.9600 . ?
C04F H04S 0.9600 . ?
C04F H04T 0.9600 . ?
C04G H04U 0.9800 . ?
C04G C057 1.418(7) . ?
C04H H04V 0.9300 . ?
C04I H04W 0.9300 . ?
C04I C04O 1.350(8) . ?
C04I C04S 1.353(8) . ?
C04J C051 1.369(9) . ?
C04J C05P 1.365(10) . ?
C04K H04X 0.9800 . ?
C04K C05B 1.323(7) . ?
C04L H04Y 0.9600 . ?
C04L HB 0.9600 . ?
C04L HC 0.9600 . ?
C04M H04Z 0.9600 . ?
C04M HD 0.9600 . ?
C04M HE 0.9600 . ?
C04N H04 0.9600 . ?
C04N HF 0.9600 . ?
C04N HG 0.9600 . ?
C04O H2AA 0.9300 . ?
C04O C04X 1.388(7) . ?
C04P H3AA 0.9600 . ?
C04P HH 0.9600 . ?
C04P HI 0.9600 . ?
C04Q H4AA 0.9600 . ?
C04Q HJ 0.9600 . ?
C04Q HK 0.9600 . ?
C04R H5AA 0.9800 . ?
C04R C05J 1.522(8) . ?
C04R C05M 1.534(10) . ?
C04S H6AA 0.9300 . ?
C04T H7AA 0.9800 . ?
C04T C059 1.426(9) . ?
C04T C9 1.392(11) . ?
C04U H8AA 0.9600 . ?
C04U HL 0.9600 . ?
C04U HM 0.9600 . ?
C04U C04V 1.507(8) . ?
C04V H9AA 0.9800 . ?
C04V C058 1.432(8) . ?
C04W H0BA 0.9600 . ?
C04W HN 0.9600 . ?
C04W HO 0.9600 . ?
C04X H1BA 0.9300 . ?
C04Y H2BA 0.9300 . ?
C04Z H3BA 0.9800 . ?
C04Z C05D 1.516(8) . ?
C04Z C05G 1.559(8) . ?
C050 H050 0.9300 . ?
C050 C052 1.438(8) . ?
C050 C056 1.406(8) . ?
C051 H051 0.9300 . ?
C051 C054 1.372(8) . ?
C052 C05I 1.365(8) . ?
C053 H05A 0.9600 . ?
C053 H05B 0.9600 . ?
C053 H05C 0.9600 . ?
C054 H054 0.9300 . ?
C054 C05A 1.345(11) . ?
C055 H05D 0.9600 . ?
C055 H05E 0.9600 . ?
C055 H05F 0.9600 . ?
C056 H056 0.9300 . ?
C056 C05H 1.440(9) . ?
C057 H05G 0.9600 . ?
C057 H05H 0.9600 . ?
C057 H05I 0.9600 . ?
C058 H05J 0.9600 . ?
C058 H05K 0.9600 . ?
C058 H05L 0.9600 . ?
C059 H05M 0.9600 . ?
C059 H05N 0.9600 . ?
C059 H05O 0.9600 . ?
C05A H05P 0.9300 . ?
C05A C05O 1.410(11) . ?
C05B H05Q 0.9600 . ?
C05B H05R 0.9600 . ?
C05B H05S 0.9600 . ?
C05C H05T 0.9800 . ?
C05C C05S 1.398(11) . ?
C05C C13 1.448(12) . ?
C05D H05U 0.9600 . ?
C05D H05V 0.9600 . ?
C05D H05W 0.9600 . ?
C05E H05X 0.9600 . ?
C05E H05Y 0.9600 . ?
C05E HP 0.9600 . ?
C05F H05Z 0.9800 . ?
C05F C05T 1.411(11) . ?
C05F C14 1.488(11) . ?
C05G H05 0.9600 . ?
C05G HQ 0.9600 . ?
C05G HR 0.9600 . ?
C05H H4BA 0.9300 . ?
C05H C05N 1.410(10) . ?
C05I H5BA 0.9300 . ?
C05I C05N 1.353(9) . ?
C05J H6BA 0.9600 . ?
C05J HS 0.9600 . ?
C05J HT 0.9600 . ?
C05L H7BA 0.9600 . ?
C05L HU 0.9600 . ?
C05L HV 0.9600 . ?
C05M H8BA 0.9600 . ?
C05M HW 0.9600 . ?
C05M HX 0.9600 . ?
C05N H9BA 0.9300 . ?
C05O H0CA 0.9300 . ?
C05O C05P 1.383(9) . ?
C05P H1CA 0.9300 . ?
C05Q H2CA 0.9600 . ?
C05Q HY 0.9600 . ?
C05Q HZ 0.9600 . ?
C05R H3CA 0.9600 . ?
C05R H6CA 0.9600 . ?
C05R H7CA 0.9600 . ?
C05S H4CA 0.9600 . ?
C05S H8CA 0.9600 . ?
C05S H9CA 0.9600 . ?
C05T H5CA 0.9600 . ?
C05T H0DA 0.9600 . ?
C05T H1DA 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00P Co01 N01N 89.41(12) . . ?
O00S Co01 O00P 123.70(10) . . ?
O00S Co01 O010 119.49(11) . . ?
O00S Co01 N01N 99.51(12) . . ?
O010 Co01 O00P 111.79(11) . . ?
O010 Co01 N01N 103.46(12) . . ?
O00R Co02 O015 116.72(11) . . ?
O00R Co02 O016 119.71(11) . . ?
O00R Co02 N01M 99.80(12) . . ?
O015 Co02 O016 119.68(11) . . ?
O015 Co02 N01M 98.03(12) . . ?
O016 Co02 N01M 92.01(12) . . ?
Ti04 Ti03 Ti05 59.92(2) . . ?
O00M Ti03 Ti04 38.49(7) . . ?
O00M Ti03 Ti05 38.55(8) . . ?
O00M Ti03 O00Q 77.67(10) . . ?
O00M Ti03 O00W 77.50(10) . . ?
O00Q Ti03 Ti04 39.76(7) . . ?
O00Q Ti03 Ti05 85.43(8) . . ?
O00T Ti03 Ti04 124.38(7) . . ?
O00T Ti03 Ti05 81.13(7) . . ?
O00T Ti03 O00M 86.22(10) . . ?
O00T Ti03 O00Q 163.84(10) . . ?
O00T Ti03 O00W 88.23(11) . . ?
O00T Ti03 O00Z 94.08(11) . . ?
O00V Ti03 Ti04 142.51(9) . . ?
O00V Ti03 Ti05 136.96(9) . . ?
O00V Ti03 O00M 175.50(12) . . ?
O00V Ti03 O00Q 102.87(11) . . ?
O00V Ti03 O00T 93.10(11) . . ?
O00V Ti03 O00W 98.04(11) . . ?
O00V Ti03 O00Z 96.22(11) . . ?
O00W Ti03 Ti04 85.19(8) . . ?
O00W Ti03 Ti05 39.56(7) . . ?
O00W Ti03 O00Q 87.10(11) . . ?
O00Z Ti03 Ti04 81.62(7) . . ?
O00Z Ti03 Ti05 126.62(7) . . ?
O00Z Ti03 O00M 88.27(10) . . ?
O00Z Ti03 O00Q 86.74(11) . . ?
O00Z Ti03 O00W 165.41(10) . . ?
Ti03 Ti04 Ti05 60.40(2) . . ?
O00M Ti04 Ti03 38.71(7) . . ?
O00M Ti04 Ti05 38.83(8) . . ?
O00M Ti04 O00Q 78.12(10) . . ?
O00M Ti04 O00X 77.95(10) . . ?
O00Q Ti04 Ti03 40.00(7) . . ?
O00Q Ti04 Ti05 86.00(8) . . ?
O00X Ti04 Ti03 85.96(7) . . ?
O00X Ti04 Ti05 39.68(7) . . ?
O00X Ti04 O00Q 87.84(11) . . ?
O011 Ti04 Ti03 81.78(8) . . ?
O011 Ti04 Ti05 125.93(8) . . ?
O011 Ti04 O00M 87.42(11) . . ?
O011 Ti04 O00Q 87.94(11) . . ?
O011 Ti04 O00X 165.32(11) . . ?
O014 Ti04 Ti03 125.60(8) . . ?
O014 Ti04 Ti05 81.86(8) . . ?
O014 Ti04 O00M 87.25(10) . . ?
O014 Ti04 O00Q 165.33(11) . . ?
O014 Ti04 O00X 88.06(11) . . ?
O014 Ti04 O011 92.52(11) . . ?
O01F Ti04 Ti03 138.44(9) . . ?
O01F Ti04 Ti05 138.28(10) . . ?
O01F Ti04 O00M 175.41(12) . . ?
O01F Ti04 O00Q 98.64(12) . . ?
O01F Ti04 O00X 98.79(12) . . ?
O01F Ti04 O011 95.74(12) . . ?
O01F Ti04 O014 95.91(11) . . ?
Ti04 Ti05 Ti03 59.68(2) . . ?
O00M Ti05 Ti03 38.32(7) . . ?
O00M Ti05 Ti04 38.39(7) . . ?
O00M Ti05 O00W 76.79(10) . . ?
O00M Ti05 O00X 77.00(10) . . ?
O00W Ti05 Ti03 39.07(8) . . ?
O00W Ti05 Ti04 84.66(8) . . ?
O00X Ti05 Ti03 85.00(8) . . ?
O00X Ti05 Ti04 39.17(8) . . ?
O00X Ti05 O00W 87.10(10) . . ?
O00Y Ti05 Ti03 81.79(7) . . ?
O00Y Ti05 Ti04 126.09(8) . . ?
O00Y Ti05 O00M 87.95(10) . . ?
O00Y Ti05 O00W 87.38(10) . . ?
O00Y Ti05 O00X 164.79(11) . . ?
O00Y Ti05 O012 92.93(10) . . ?
O012 Ti05 Ti03 124.18(8) . . ?
O012 Ti05 Ti04 81.44(8) . . ?
O012 Ti05 O00M 86.24(10) . . ?
O012 Ti05 O00W 163.01(11) . . ?
O012 Ti05 O00X 88.26(10) . . ?
O01G Ti05 Ti03 141.25(9) . . ?
O01G Ti05 Ti04 135.82(9) . . ?
O01G Ti05 O00M 173.98(12) . . ?
O01G Ti05 O00W 102.22(12) . . ?
O01G Ti05 O00X 97.05(12) . . ?
O01G Ti05 O00Y 97.96(12) . . ?
O01G Ti05 O012 94.57(12) . . ?
Ti09 Ti06 Ti07 60.06(2) . . ?
O00N Ti06 Ti07 81.49(7) . . ?
O00N Ti06 Ti09 125.55(8) . . ?
O00N Ti06 O00U 87.41(10) . . ?
O00N Ti06 O013 87.15(10) . . ?
O00N Ti06 O01A 164.38(11) . . ?
O00N Ti06 O01D 93.79(11) . . ?
O00U Ti06 Ti07 39.59(8) . . ?
O00U Ti06 Ti09 85.59(8) . . ?
O013 Ti06 Ti07 39.20(7) . . ?
O013 Ti06 Ti09 38.62(7) . . ?
O013 Ti06 O00U 78.26(10) . . ?
O013 Ti06 O01A 77.43(10) . . ?
O01A Ti06 Ti07 84.93(7) . . ?
O01A Ti06 Ti09 39.37(8) . . ?
O01A Ti06 O00U 87.04(11) . . ?
O01D Ti06 Ti07 126.22(8) . . ?
O01D Ti06 Ti09 81.88(8) . . ?
O01D Ti06 O00U 165.41(11) . . ?
O01D Ti06 O013 87.27(10) . . ?
O01D Ti06 O01A 88.00(11) . . ?
O01I Ti06 Ti07 139.76(9) . . ?
O01I Ti06 Ti09 138.97(10) . . ?
O01I Ti06 O00N 95.39(12) . . ?
O01I Ti06 O00U 100.40(12) . . ?
O01I Ti06 O013 177.09(12) . . ?
O01I Ti06 O01A 99.97(12) . . ?
O01I Ti06 O01D 93.98(12) . . ?
Ti09 Ti07 Ti06 59.62(2) . . ?
O00O Ti07 Ti06 81.31(7) . . ?
O00O Ti07 Ti09 124.88(8) . . ?
O00O Ti07 O00U 87.52(10) . . ?
O00O Ti07 O013 86.67(10) . . ?
O00O Ti07 O018 164.14(10) . . ?
O00O Ti07 O01B 93.25(11) . . ?
O00U Ti07 Ti06 39.67(7) . . ?
O00U Ti07 Ti09 85.27(8) . . ?
O013 Ti07 Ti06 38.61(7) . . ?
O013 Ti07 Ti09 38.46(7) . . ?
O013 Ti07 O00U 77.75(10) . . ?
O013 Ti07 O018 77.53(10) . . ?
O018 Ti07 Ti06 85.44(7) . . ?
O018 Ti07 Ti09 39.53(7) . . ?
O018 Ti07 O00U 87.83(11) . . ?
O019 Ti07 Ti06 139.58(9) . . ?
O019 Ti07 Ti09 139.13(9) . . ?
O019 Ti07 O00O 95.92(11) . . ?
O019 Ti07 O00U 100.13(11) . . ?
O019 Ti07 O013 176.61(11) . . ?
O019 Ti07 O018 99.82(11) . . ?
O019 Ti07 O01B 94.87(12) . . ?
O01B Ti07 Ti06 125.50(8) . . ?
O01B Ti07 Ti09 81.86(8) . . ?
O01B Ti07 O00U 164.82(11) . . ?
O01B Ti07 O013 87.15(10) . . ?
O01B Ti07 O018 87.35(11) . . ?
O01E Co08 O01J 114.48(14) . . ?
O01E Co08 N01Z 102.05(13) . . ?
O01J Co08 N01Z 97.64(13) . . ?
O01S Co08 O01E 118.65(13) . . ?
O01S Co08 O01J 121.95(14) . . ?
O01S Co08 N01Z 92.83(14) . . ?
Ti06 Ti09 Ti07 60.32(2) . . ?
O013 Ti09 Ti06 38.88(7) . . ?
O013 Ti09 Ti07 39.31(7) . . ?
O013 Ti09 O018 78.51(10) . . ?
O013 Ti09 O01A 77.84(10) . . ?
O017 Ti09 Ti06 126.07(8) . . ?
O017 Ti09 Ti07 81.75(8) . . ?
O017 Ti09 O013 87.41(11) . . ?
O017 Ti09 O018 87.08(11) . . ?
O017 Ti09 O01A 165.05(11) . . ?
O017 Ti09 O01C 93.33(11) . . ?
O018 Ti09 Ti06 86.14(8) . . ?
O018 Ti09 Ti07 39.67(8) . . ?
O01A Ti09 Ti06 39.52(8) . . ?
O01A Ti09 Ti07 85.25(8) . . ?
O01A Ti09 O018 87.60(11) . . ?
O01C Ti09 Ti06 82.03(8) . . ?
O01C Ti09 Ti07 126.20(8) . . ?
O01C Ti09 O013 87.18(11) . . ?
O01C Ti09 O018 165.65(12) . . ?
O01C Ti09 O01A 88.41(11) . . ?
O01H Ti09 Ti06 138.71(9) . . ?
O01H Ti09 Ti07 138.98(9) . . ?
O01H Ti09 O013 176.68(12) . . ?
O01H Ti09 O017 95.16(12) . . ?
O01H Ti09 O018 99.49(12) . . ?
O01H Ti09 O01A 99.50(12) . . ?
O01H Ti09 O01C 94.76(12) . . ?
Ti00 Ti0A Ti0B 60.70(3) . . ?
O01L Ti0A Ti0B 80.90(9) . . ?
O01L Ti0A Ti00 124.55(9) . . ?
O01L Ti0A O01Q 85.96(11) . . ?
O01L Ti0A O01U 93.41(13) . . ?
O01L Ti0A O01V 87.47(13) . . ?
O01L Ti0A O023 164.08(12) . . ?
O01Q Ti0A Ti0B 38.48(10) . . ?
O01Q Ti0A Ti00 39.03(8) . . ?
O01Q Ti0A O01V 77.41(13) . . ?
O01U Ti0A Ti0B 126.38(9) . . ?
O01U Ti0A Ti00 81.24(9) . . ?
O01U Ti0A O01Q 88.14(13) . . ?
O01U Ti0A O01V 165.43(13) . . ?
O01U Ti0A O023 87.33(14) . . ?
O01V Ti0A Ti0B 39.44(8) . . ?
O01V Ti0A Ti00 86.28(9) . . ?
O01X Ti0A Ti0B 138.44(12) . . ?
O01X Ti0A Ti00 138.26(11) . . ?
O01X Ti0A O01L 97.11(13) . . ?
O01X Ti0A O01Q 175.33(14) . . ?
O01X Ti0A O01U 95.16(15) . . ?
O01X Ti0A O01V 99.16(14) . . ?
O01X Ti0A O023 98.66(13) . . ?
O023 Ti0A Ti0B 85.86(10) . . ?
O023 Ti0A Ti00 39.87(8) . . ?
O023 Ti0A O01Q 78.17(12) . . ?
O023 Ti0A O01V 87.90(14) . . ?
Ti0A Ti0B Ti00 59.42(3) . . ?
O01K Ti0B Ti0A 82.12(9) . . ?
O01K Ti0B Ti00 124.66(10) . . ?
O01K Ti0B O01P 92.87(12) . . ?
O01K Ti0B O01Q 86.96(12) . . ?
O01K Ti0B O01V 88.43(12) . . ?
O01K Ti0B O021 163.64(15) . . ?
O01P Ti0B Ti0A 125.89(11) . . ?
O01P Ti0B Ti00 81.70(11) . . ?
O01P Ti0B O01Q 87.38(13) . . ?
O01P Ti0B O01V 165.01(16) . . ?
O01P Ti0B O021 87.46(12) . . ?
O01Q Ti0B Ti0A 38.73(8) . . ?
O01Q Ti0B Ti00 38.03(8) . . ?
O01Q Ti0B O01V 77.78(13) . . ?
O01Q Ti0B O021 76.71(13) . . ?
O01V Ti0B Ti0A 39.56(10) . . ?
O01V Ti0B Ti00 85.28(10) . . ?
O01V Ti0B O021 87.14(12) . . ?
O021 Ti0B Ti0A 84.45(10) . . ?
O021 Ti0B Ti00 39.24(11) . . ?
O022 Ti0B Ti0A 139.46(11) . . ?
O022 Ti0B Ti00 140.20(11) . . ?
O022 Ti0B O01K 95.03(14) . . ?
O022 Ti0B O01P 94.60(15) . . ?
O022 Ti0B O01Q 177.12(14) . . ?
O022 Ti0B O01V 100.16(14) . . ?
O022 Ti0B O021 101.25(15) . . ?
Ti0A Ti00 Ti0B 59.87(3) . . ?
O01Q Ti00 Ti0A 39.11(8) . . ?
O01Q Ti00 Ti0B 37.86(9) . . ?
O01Q Ti00 O020 88.64(13) . . ?
O01Q Ti00 O021 76.82(13) . . ?
O01Q Ti00 O023 77.63(12) . . ?
O01Y Ti00 Ti0A 125.24(10) . . ?
O01Y Ti00 Ti0B 80.72(12) . . ?
O01Y Ti00 O01Q 86.39(12) . . ?
O01Y Ti00 O020 95.64(14) . . ?
O01Y Ti00 O021 86.94(15) . . ?
O01Y Ti00 O023 163.72(15) . . ?
O020 Ti00 Ti0A 81.49(10) . . ?
O020 Ti00 Ti0B 126.35(10) . . ?
O020 Ti00 O021 165.06(13) . . ?
O020 Ti00 O023 87.12(14) . . ?
O021 Ti00 Ti0A 85.01(9) . . ?
O021 Ti00 Ti0B 39.51(9) . . ?
O023 Ti00 Ti0A 39.25(9) . . ?
O023 Ti00 Ti0B 84.73(11) . . ?
O023 Ti00 O021 86.45(14) . . ?
O02W Ti00 Ti0A 140.39(12) . . ?
O02W Ti00 Ti0B 136.14(14) . . ?
O02W Ti00 O01Q 173.75(17) . . ?
O02W Ti00 O01Y 94.34(15) . . ?
O02W Ti00 O020 97.45(17) . . ?
O02W Ti00 O021 97.01(16) . . ?
O02W Ti00 O023 101.22(15) . . ?
O00S P00D O00T 111.51(15) . . ?
O00S P00D O00Y 112.22(14) . . ?
O00S P00D C027 108.72(16) . . ?
O00T P00D C027 106.03(15) . . ?
O00Y P00D O00T 111.50(14) . . ?
O00Y P00D C027 106.50(17) . . ?
O00P P00E O00Z 112.41(14) . . ?
O00P P00E O011 112.50(14) . . ?
O00P P00E C02X 106.92(16) . . ?
O00Z P00E O011 110.83(15) . . ?
O00Z P00E C02X 108.49(16) . . ?
O011 P00E C02X 105.29(16) . . ?
O00N P00F C030 106.61(16) . . ?
O00O P00F O00N 110.71(14) . . ?
O00O P00F C030 108.44(16) . . ?
O00R P00F O00N 112.73(14) . . ?
O00R P00F O00O 112.05(15) . . ?
O00R P00F C030 105.95(16) . . ?
O010 P00G O012 111.72(15) . . ?
O010 P00G O014 112.41(15) . . ?
O010 P00G C03I 106.84(17) . . ?
O012 P00G O014 111.34(14) . . ?
O012 P00G C03I 107.25(18) . . ?
O014 P00G C03I 106.91(16) . . ?
O016 P00H O017 111.92(15) . . ?
O016 P00H O01B 111.47(16) . . ?
O016 P00H C02N 108.69(17) . . ?
O017 P00H C02N 105.76(17) . . ?
O01B P00H O017 111.66(15) . . ?
O01B P00H C02N 107.00(17) . . ?
O015 P00I O01C 112.78(15) . . ?
O015 P00I O01D 111.93(16) . . ?
O015 P00I C03P 106.70(18) . . ?
O01C P00I O01D 111.72(16) . . ?
O01C P00I C03P 106.06(18) . . ?
O01D P00I C03P 107.18(17) . . ?
O01E P00J O01K 112.44(16) . . ?
O01E P00J O01L 113.72(17) . . ?
O01E P00J C03U 106.19(19) . . ?
O01K P00J O01L 110.59(16) . . ?
O01K P00J C03U 106.89(19) . . ?
O01L P00J C03U 106.49(19) . . ?
O01S P00K O01U 112.98(18) . . ?
O01S P00K O020 111.02(18) . . ?
O01S P00K C052 105.8(2) . . ?
O01U P00K O020 110.33(19) . . ?
O01U P00K C052 107.0(2) . . ?
O020 P00K C052 109.5(2) . . ?
O01J P00L O01P 112.30(17) . . ?
O01J P00L O01Y 111.8(2) . . ?
O01J P00L C04J 107.49(19) . . ?
O01P P00L C04J 106.6(3) . . ?
O01Y P00L O01P 111.23(18) . . ?
O01Y P00L C04J 107.2(2) . . ?
Ti03 O00M Ti05 103.13(11) . . ?
Ti04 O00M Ti03 102.80(11) . . ?
Ti04 O00M Ti05 102.78(11) . . ?
P00F O00N Ti06 127.13(15) . . ?
P00F O00O Ti07 127.12(14) . . ?
P00E O00P Co01 129.32(16) . . ?
Ti04 O00Q Ti03 100.25(11) . . ?
C02S O00Q Ti03 132.2(2) . . ?
C02S O00Q Ti04 125.1(2) . . ?
P00F O00R Co02 125.76(15) . . ?
P00D O00S Co01 122.04(14) . . ?
P00D O00T Ti03 129.21(15) . . ?
Ti07 O00U Ti06 100.74(11) . . ?
C03L O00U Ti06 125.7(2) . . ?
C03L O00U Ti07 130.8(2) . . ?
C037 O00V Ti03 156.5(2) . . ?
Ti03 O00W Ti05 101.37(11) . . ?
C02Q O00W Ti03 127.1(2) . . ?
C02Q O00W Ti05 129.8(2) . . ?
Ti04 O00X Ti05 101.15(11) . . ?
C038 O00X Ti04 131.0(2) . . ?
C038 O00X Ti05 125.9(2) . . ?
P00D O00Y Ti05 127.53(15) . . ?
P00E O00Z Ti03 125.42(15) . . ?
P00G O010 Co01 128.05(15) . . ?
P00E O011 Ti04 126.34(16) . . ?
P00G O012 Ti05 126.94(15) . . ?
Ti06 O013 Ti07 102.19(11) . . ?
Ti09 O013 Ti06 102.50(10) . . ?
Ti09 O013 Ti07 102.23(11) . . ?
P00G O014 Ti04 126.06(15) . . ?
P00I O015 Co02 126.32(16) . . ?
P00H O016 Co02 124.56(16) . . ?
P00H O017 Ti09 127.44(17) . . ?
Ti09 O018 Ti07 100.80(11) . . ?
C03A O018 Ti07 132.3(2) . . ?
C03A O018 Ti09 124.1(2) . . ?
C036 O019 Ti07 165.6(2) . . ?
Ti09 O01A Ti06 101.11(11) . . ?
C03N O01A Ti06 127.9(3) . . ?
C03N O01A Ti09 130.5(3) . . ?
P00H O01B Ti07 126.78(15) . . ?
P00I O01C Ti09 126.06(16) . . ?
P00I O01D Ti06 125.62(15) . . ?
P00J O01E Co08 126.94(16) . . ?
C04K O01F Ti04 160.8(3) . . ?
C04T O01G Ti05 163.8(3) . . ?
C04E O01H Ti09 153.9(3) . . ?
C04G O01I Ti06 154.1(3) . . ?
P00L O01J Co08 125.65(17) . . ?
P00J O01K Ti0B 125.86(19) . . ?
P00J O01L Ti0A 127.17(17) . . ?
C02A N01M Co02 123.3(3) . . ?
C02A N01M C032 104.7(3) . . ?
C032 N01M Co02 130.6(3) . . ?
C02J N01N Co01 116.2(3) . . ?
C02J N01N C033 103.9(4) . . ?
C033 N01N Co01 135.5(3) . . ?
C025 N01O C029 112.7(3) . . ?
C025 N01O C02B 117.4(3) . . ?
C02B N01O C029 121.1(3) . . ?
P00L O01P Ti0B 126.7(2) . . ?
Ti0B O01Q Ti0A 102.78(14) . . ?
Ti0B O01Q Ti00 104.11(13) . . ?
Ti00 O01Q Ti0A 101.87(13) . . ?
C02J N01R C02C 124.4(3) . . ?
C02J N01R C03S 105.7(3) . . ?
C03S N01R C02C 129.9(3) . . ?
P00K O01S Co08 128.7(2) . . ?
C02A N01T C02K 125.4(3) . . ?
C02A N01T C03J 107.4(3) . . ?
C03J N01T C02K 127.1(3) . . ?
P00K O01U Ti0A 127.5(2) . . ?
Ti0B O01V Ti0A 101.00(14) . . ?
C04V O01V Ti0A 133.7(3) . . ?
C04V O01V Ti0B 123.7(3) . . ?
C028 N01W C02D 126.7(4) . . ?
C028 N01W C03K 105.8(3) . . ?
C03K N01W C02D 127.0(4) . . ?
C048 O01X Ti0A 163.4(3) . . ?
P00L O01Y Ti00 128.1(2) . . ?
C028 N01Z Co08 129.8(3) . . ?
C028 N01Z C03V 105.0(4) . . ?
C03V N01Z Co08 123.9(3) . . ?
P00K O020 Ti00 126.3(2) . . ?
Ti00 O021 Ti0B 101.26(13) . . ?
C04Z O021 Ti0B 129.8(4) . . ?
C04Z O021 Ti00 127.5(3) . . ?
C05C O022 Ti0B 148.7(4) . . ?
Ti0A O023 Ti00 100.88(13) . . ?
C04R O023 Ti0A 126.0(3) . . ?
C04R O023 Ti00 131.0(3) . . ?
C025 C024 H024 119.5 . . ?
C02I C024 H024 119.5 . . ?
C02I C024 C025 121.0(4) . . ?
C024 C025 N01O 121.2(4) . . ?
C024 C025 C02H 119.3(4) . . ?
C02H C025 N01O 119.5(3) . . ?
C029 C026 H026 120.1 . . ?
C02E C026 H026 120.1 . . ?
C02E C026 C029 119.9(4) . . ?
C02G C027 P00D 121.0(3) . . ?
C02G C027 C034 117.9(4) . . ?
C034 C027 P00D 121.1(3) . . ?
N01W C028 H028 123.1 . . ?
N01Z C028 N01W 113.7(4) . . ?
N01Z C028 H028 123.1 . . ?
C026 C029 N01O 122.6(3) . . ?
C02P C029 N01O 116.8(3) . . ?
C02P C029 C026 120.0(4) . . ?
N01M C02A N01T 112.1(3) . . ?
N01M C02A H02A 123.9 . . ?
N01T C02A H02A 123.9 . . ?
C02U C02B N01O 121.2(3) . . ?
C02U C02B C02Y 119.1(4) . . ?
C02Y C02B N01O 119.5(3) . . ?
C02E C02C N01R 120.5(3) . . ?
C02V C02C N01R 119.5(3) . . ?
C02V C02C C02E 119.9(4) . . ?
C02I C02D N01W 119.6(3) . . ?
C02M C02D N01W 119.5(3) . . ?
C02M C02D C02I 120.8(3) . . ?
C026 C02E C02C 120.0(4) . . ?
C026 C02E H02E 120.0 . . ?
C02C C02E H02E 120.0 . . ?
C02K C02F H02F 120.2 . . ?
C02K C02F C02U 119.5(4) . . ?
C02U C02F H02F 120.2 . . ?
C027 C02G H02G 119.5 . . ?
C027 C02G C03H 121.1(4) . . ?
C03H C02G H02G 119.5 . . ?
C025 C02H H02H 120.4 . . ?
C02M C02H C025 119.2(4) . . ?
C02M C02H H02H 120.4 . . ?
C024 C02I C02D 118.6(4) . . ?
C024 C02I H02I 120.7 . . ?
C02D C02I H02I 120.7 . . ?
N01N C02J N01R 114.2(4) . . ?
N01N C02J H02J 122.9 . . ?
N01R C02J H02J 122.9 . . ?
C02F C02K N01T 119.4(3) . . ?
C02F C02K C039 120.1(4) . . ?
C039 C02K N01T 120.6(3) . . ?
C030 C02L H02L 120.3 . . ?
C030 C02L C03B 119.5(4) . . ?
C03B C02L H02L 120.3 . . ?
C02D C02M C02H 121.0(4) . . ?
C02D C02M H02M 119.5 . . ?
C02H C02M H02M 119.5 . . ?
C031 C02N P00H 120.0(3) . . ?
C031 C02N C03W 118.8(4) . . ?
C03W C02N P00H 121.2(4) . . ?
C02X C02O H02O 119.2 . . ?
C03F C02O H02O 119.2 . . ?
C03F C02O C02X 121.6(4) . . ?
C029 C02P H02P 120.2 . . ?
C029 C02P C02V 119.6(4) . . ?
C02V C02P H02P 120.2 . . ?
O00W C02Q H02Q 107.2 . . ?
O00W C02Q C03Y 110.7(3) . . ?
O00W C02Q C04B 111.3(3) . . ?
C03Y C02Q H02Q 107.2 . . ?
C03Y C02Q C04B 112.9(4) . . ?
C04B C02Q H02Q 107.2 . . ?
C02T C02R H02R 120.4 . . ?
C02Z C02R H02R 120.4 . . ?
C02Z C02R C02T 119.2(4) . . ?
O00Q C02S H02S 107.4 . . ?
O00Q C02S C04L 111.4(3) . . ?
O00Q C02S C04Q 111.3(4) . . ?
C04L C02S H02S 107.4 . . ?
C04Q C02S H02S 107.4 . . ?
C04Q C02S C04L 111.6(4) . . ?
C02R C02T H02T 119.1 . . ?
C030 C02T C02R 121.9(4) . . ?
C030 C02T H02T 119.1 . . ?
C02B C02U C02F 120.7(4) . . ?
C02B C02U H02U 119.6 . . ?
C02F C02U H02U 119.7 . . ?
C02C C02V C02P 120.4(4) . . ?
C02C C02V H02V 119.8 . . ?
C02P C02V H02V 119.8 . . ?
C05F O02W Ti00 163.5(4) . . ?
C02O C02X P00E 119.5(3) . . ?
C03E C02X P00E 122.7(3) . . ?
C03E C02X C02O 117.9(4) . . ?
C02B C02Y H02Y 120.1 . . ?
C039 C02Y C02B 119.7(4) . . ?
C039 C02Y H02Y 120.2 . . ?
C02R C02Z H02Z 120.3 . . ?
C02R C02Z C03B 119.5(4) . . ?
C03B C02Z H02Z 120.3 . . ?
C02L C030 P00F 119.9(3) . . ?
C02L C030 C02T 118.3(4) . . ?
C02T C030 P00F 121.3(3) . . ?
C02N C031 H031 119.8 . . ?
C044 C031 C02N 120.5(4) . . ?
C044 C031 H031 119.8 . . ?
N01M C032 H032 125.3 . . ?
C03J C032 N01M 109.4(4) . . ?
C03J C032 H032 125.3 . . ?
N01N C033 H033 125.0 . . ?
C03S C033 N01N 110.0(4) . . ?
C03S C033 H033 125.0 . . ?
C027 C034 H034 119.6 . . ?
C03Q C034 C027 120.7(4) . . ?
C03Q C034 H034 119.6 . . ?
C03I C035 H035 120.2 . . ?
C03I C035 C040 119.6(4) . . ?
C040 C035 H035 120.2 . . ?
O019 C036 H036 107.9 . . ?
O019 C036 C042 109.1(4) . . ?
O019 C036 C04M 108.5(4) . . ?
C042 C036 H036 107.9 . . ?
C042 C036 C04M 115.2(4) . . ?
C04M C036 H036 107.9 . . ?
O00V C037 H037 107.8 . . ?
O00V C037 C04C 108.6(3) . . ?
O00V C037 C04W 110.3(4) . . ?
C04C C037 H037 107.8 . . ?
C04W C037 H037 107.8 . . ?
C04W C037 C04C 114.2(4) . . ?
O00X C038 H038 107.5 . . ?
O00X C038 C03M 111.0(3) . . ?
O00X C038 C03R 109.7(3) . . ?
C03M C038 H038 107.5 . . ?
C03M C038 C03R 113.5(3) . . ?
C03R C038 H038 107.5 . . ?
C02K C039 H039 119.6 . . ?
C02Y C039 C02K 120.9(4) . . ?
C02Y C039 H039 119.6 . . ?
O018 C03A H03A 106.4 . . ?
O018 C03A C03C 111.1(3) . . ?
O018 C03A C04F 111.0(4) . . ?
C03C C03A H03A 106.4 . . ?
C03C C03A C04F 115.0(4) . . ?
C04F C03A H03A 106.4 . . ?
C02L C03B H03B 119.2 . . ?
C02Z C03B C02L 121.7(4) . . ?
C02Z C03B H03B 119.2 . . ?
C03A C03C H03C 109.5 . . ?
C03A C03C H03D 109.5 . . ?
C03A C03C H03E 109.5 . . ?
H03C C03C H03D 109.5 . . ?
H03C C03C H03E 109.5 . . ?
H03D C03C H03E 109.5 . . ?
C03F C03D H03F 120.5 . . ?
C03F C03D C03G 119.0(4) . . ?
C03G C03D H03F 120.5 . . ?
C02X C03E H03G 120.3 . . ?
C02X C03E C03G 119.3(4) . . ?
C03G C03E H03G 120.3 . . ?
C02O C03F H03H 119.7 . . ?
C03D C03F C02O 120.6(4) . . ?
C03D C03F H03H 119.7 . . ?
C03D C03G C03E 121.6(4) . . ?
C03D C03G H03I 119.2 . . ?
C03E C03G H03I 119.2 . . ?
C02G C03H H03J 120.1 . . ?
C03O C03H C02G 119.9(4) . . ?
C03O C03H H03J 120.1 . . ?
C035 C03I P00G 120.6(3) . . ?
C035 C03I C03Z 117.8(4) . . ?
C03Z C03I P00G 121.5(3) . . ?
N01T C03J H03K 126.8 . . ?
C032 C03J N01T 106.4(4) . . ?
C032 C03J H03K 126.8 . . ?
N01W C03K H03L 127.2 . . ?
C03V C03K N01W 105.5(4) . . ?
C03V C03K H03L 127.2 . . ?
O00U C03L H03M 104.5 . . ?
O00U C03L C04P 112.9(4) . . ?
O00U C03L C053 115.4(5) . . ?
C04P C03L H03M 104.5 . . ?
C053 C03L H03M 104.5 . . ?
C053 C03L C04P 113.5(5) . . ?
C038 C03M H03N 109.5 . . ?
C038 C03M H03O 109.5 . . ?
C038 C03M H03P 109.5 . . ?
H03N C03M H03O 109.5 . . ?
H03N C03M H03P 109.5 . . ?
H03O C03M H03P 109.5 . . ?
O01A C03N H03Q 102.1 . . ?
O01A C03N C04N 110.0(4) . . ?
C04N C03N H03Q 102.1 . . ?
C05Q C03N O01A 115.5(5) . . ?
C05Q C03N H03Q 102.1 . . ?
C05Q C03N C04N 121.6(6) . . ?
C03H C03O H03R 119.7 . . ?
C03H C03O C03Q 120.5(4) . . ?
C03Q C03O H03R 119.7 . . ?
C03T C03P P00I 119.6(3) . . ?
C041 C03P P00I 122.0(3) . . ?
C041 C03P C03T 118.4(4) . . ?
C034 C03Q H03S 120.1 . . ?
C03O C03Q C034 119.8(4) . . ?
C03O C03Q H03S 120.1 . . ?
C038 C03R H03T 109.5 . . ?
C038 C03R H03U 109.5 . . ?
C038 C03R H03V 109.5 . . ?
H03T C03R H03U 109.5 . . ?
H03T C03R H03V 109.5 . . ?
H03U C03R H03V 109.5 . . ?
N01R C03S H03W 126.9 . . ?
C033 C03S N01R 106.2(4) . . ?
C033 C03S H03W 126.9 . . ?
C03P C03T H03X 120.2 . . ?
C03P C03T C045 119.5(5) . . ?
C045 C03T H03X 120.2 . . ?
C04A C03U P00J 120.5(4) . . ?
C04A C03U C04X 119.9(4) . . ?
C04X C03U P00J 119.5(4) . . ?
N01Z C03V H03Y 125.0 . . ?
C03K C03V N01Z 109.9(4) . . ?
C03K C03V H03Y 125.0 . . ?
C02N C03W H03Z 119.8 . . ?
C047 C03W C02N 120.3(5) . . ?
C047 C03W H03Z 119.8 . . ?
C044 C03X H03 120.3 . . ?
C044 C03X C047 119.4(5) . . ?
C047 C03X H03 120.3 . . ?
C02Q C03Y H0AA 109.5 . . ?
C02Q C03Y H 109.5 . . ?
C02Q C03Y HA 109.5 . . ?
H0AA C03Y H 109.5 . . ?
H0AA C03Y HA 109.5 . . ?
H C03Y HA 109.5 . . ?
C03I C03Z H1AA 119.5 . . ?
C046 C03Z C03I 121.0(5) . . ?
C046 C03Z H1AA 119.5 . . ?
C035 C040 H040 119.0 . . ?
C04H C040 C035 121.9(5) . . ?
C04H C040 H040 119.0 . . ?
C03P C041 H041 119.0 . . ?
C04Y C041 C03P 121.9(5) . . ?
C04Y C041 H041 119.0 . . ?
C036 C042 H04A 109.5 . . ?
C036 C042 H04B 109.5 . . ?
C036 C042 H04C 109.5 . . ?
H04A C042 H04B 109.5 . . ?
H04A C042 H04C 109.5 . . ?
H04B C042 H04C 109.5 . . ?
C045 C043 H043 120.3 . . ?
C04Y C043 H043 120.3 . . ?
C04Y C043 C045 119.3(5) . . ?
C031 C044 H044 119.2 . . ?
C03X C044 C031 121.7(5) . . ?
C03X C044 H044 119.2 . . ?
C03T C045 H045 119.8 . . ?
C043 C045 C03T 120.5(5) . . ?
C043 C045 H045 119.8 . . ?
C03Z C046 H046 119.8 . . ?
C04H C046 C03Z 120.5(5) . . ?
C04H C046 H046 119.8 . . ?
C03W C047 C03X 119.3(4) . . ?
C03W C047 H047 120.3 . . ?
C03X C047 H047 120.3 . . ?
O01X C048 H048 107.6 . . ?
O01X C048 C05L 110.1(4) . . ?
C05L C048 H048 107.6 . . ?
C05R C048 O01X 110.0(4) . . ?
C05R C048 H048 107.6 . . ?
C05R C048 C05L 113.5(6) . . ?
H04D C049 H04E 109.5 . . ?
H04D C049 H04F 109.5 . . ?
H04E C049 H04F 109.5 . . ?
C04K C049 H04D 109.4 . . ?
C04K C049 H04E 109.5 . . ?
C04K C049 H04F 109.5 . . ?
C03U C04A H04G 120.0 . . ?
C03U C04A C04S 120.0(5) . . ?
C04S C04A H04G 120.0 . . ?
C02Q C04B H04H 109.5 . . ?
C02Q C04B H04I 109.5 . . ?
C02Q C04B H04J 109.5 . . ?
H04H C04B H04I 109.5 . . ?
H04H C04B H04J 109.5 . . ?
H04I C04B H04J 109.5 . . ?
C037 C04C H04K 109.5 . . ?
C037 C04C H04L 109.5 . . ?
C037 C04C H04M 109.5 . . ?
H04K C04C H04L 109.5 . . ?
H04K C04C H04M 109.5 . . ?
H04L C04C H04M 109.5 . . ?
H04N C04D H04O 109.5 . . ?
H04N C04D H04P 109.5 . . ?
H04O C04D H04P 109.5 . . ?
C04G C04D H04N 109.5 . . ?
C04G C04D H04O 109.5 . . ?
C04G C04D H04P 109.5 . . ?
O01H C04E H04Q 106.3 . . ?
O01H C04E C055 109.3(4) . . ?
O01H C04E C05E 112.4(5) . . ?
C055 C04E H04Q 106.3 . . ?
C05E C04E H04Q 106.3 . . ?
C05E C04E C055 115.6(5) . . ?
C03A C04F H04R 109.5 . . ?
C03A C04F H04S 109.5 . . ?
C03A C04F H04T 109.5 . . ?
H04R C04F H04S 109.5 . . ?
H04R C04F H04T 109.5 . . ?
H04S C04F H04T 109.5 . . ?
O01I C04G C04D 110.0(4) . . ?
O01I C04G H04U 105.5 . . ?
C04D C04G H04U 105.5 . . ?
C057 C04G O01I 112.8(5) . . ?
C057 C04G C04D 116.7(5) . . ?
C057 C04G H04U 105.5 . . ?
C040 C04H C046 119.2(5) . . ?
C040 C04H H04V 120.4 . . ?
C046 C04H H04V 120.4 . . ?
C04O C04I H04W 119.8 . . ?
C04O C04I C04S 120.4(5) . . ?
C04S C04I H04W 119.8 . . ?
C051 C04J P00L 121.4(5) . . ?
C05P C04J P00L 122.2(5) . . ?
C05P C04J C051 116.4(5) . . ?
O01F C04K C049 110.4(4) . . ?
O01F C04K H04X 103.5 . . ?
C049 C04K H04X 103.5 . . ?
C05B C04K O01F 115.3(5) . . ?
C05B C04K C049 118.4(5) . . ?
C05B C04K H04X 103.5 . . ?
C02S C04L H04Y 109.5 . . ?
C02S C04L HB 109.5 . . ?
C02S C04L HC 109.5 . . ?
H04Y C04L HB 109.5 . . ?
H04Y C04L HC 109.5 . . ?
HB C04L HC 109.5 . . ?
C036 C04M H04Z 109.5 . . ?
C036 C04M HD 109.5 . . ?
C036 C04M HE 109.5 . . ?
H04Z C04M HD 109.5 . . ?
H04Z C04M HE 109.5 . . ?
HD C04M HE 109.5 . . ?
C03N C04N H04 109.4 . . ?
C03N C04N HF 109.5 . . ?
C03N C04N HG 109.5 . . ?
H04 C04N HF 109.5 . . ?
H04 C04N HG 109.5 . . ?
HF C04N HG 109.5 . . ?
C04I C04O H2AA 119.4 . . ?
C04I C04O C04X 121.2(6) . . ?
C04X C04O H2AA 119.4 . . ?
C03L C04P H3AA 109.5 . . ?
C03L C04P HH 109.5 . . ?
C03L C04P HI 109.5 . . ?
H3AA C04P HH 109.5 . . ?
H3AA C04P HI 109.5 . . ?
HH C04P HI 109.5 . . ?
C02S C04Q H4AA 109.5 . . ?
C02S C04Q HJ 109.5 . . ?
C02S C04Q HK 109.5 . . ?
H4AA C04Q HJ 109.5 . . ?
H4AA C04Q HK 109.5 . . ?
HJ C04Q HK 109.5 . . ?
O023 C04R H5AA 107.7 . . ?
O023 C04R C05J 110.6(5) . . ?
O023 C04R C05M 110.4(5) . . ?
C05J C04R H5AA 107.7 . . ?
C05J C04R C05M 112.6(6) . . ?
C05M C04R H5AA 107.7 . . ?
C04A C04S H6AA 120.3 . . ?
C04I C04S C04A 119.5(5) . . ?
C04I C04S H6AA 120.3 . . ?
O01G C04T H7AA 98.3 . . ?
C059 C04T O01G 107.5(5) . . ?
C059 C04T H7AA 98.3 . . ?
C9 C04T O01G 114.2(7) . . ?
C9 C04T H7AA 98.4 . . ?
C9 C04T C059 131.9(7) . . ?
H8AA C04U HL 109.5 . . ?
H8AA C04U HM 109.5 . . ?
HL C04U HM 109.5 . . ?
C04V C04U H8AA 109.5 . . ?
C04V C04U HL 109.5 . . ?
C04V C04U HM 109.5 . . ?
O01V C04V C04U 108.5(5) . . ?
O01V C04V H9AA 106.5 . . ?
C04U C04V H9AA 106.5 . . ?
C058 C04V O01V 112.8(5) . . ?
C058 C04V C04U 115.5(5) . . ?
C058 C04V H9AA 106.5 . . ?
C037 C04W H0BA 109.5 . . ?
C037 C04W HN 109.5 . . ?
C037 C04W HO 109.5 . . ?
H0BA C04W HN 109.5 . . ?
H0BA C04W HO 109.5 . . ?
HN C04W HO 109.5 . . ?
C03U C04X H1BA 120.6 . . ?
C04O C04X C03U 118.8(5) . . ?
C04O C04X H1BA 120.6 . . ?
C041 C04Y H2BA 119.9 . . ?
C043 C04Y C041 120.3(5) . . ?
C043 C04Y H2BA 119.9 . . ?
O021 C04Z H3BA 109.0 . . ?
O021 C04Z C05D 109.0(4) . . ?
O021 C04Z C05G 108.8(4) . . ?
C05D C04Z H3BA 109.0 . . ?
C05D C04Z C05G 111.9(6) . . ?
C05G C04Z H3BA 109.0 . . ?
C052 C050 H050 119.4 . . ?
C056 C050 H050 119.4 . . ?
C056 C050 C052 121.2(6) . . ?
C04J C051 H051 118.9 . . ?
C04J C051 C054 122.3(7) . . ?
C054 C051 H051 118.9 . . ?
C050 C052 P00K 120.9(4) . . ?
C05I C052 P00K 120.0(5) . . ?
C05I C052 C050 118.4(6) . . ?
C03L C053 H05A 109.5 . . ?
C03L C053 H05B 109.5 . . ?
C03L C053 H05C 109.5 . . ?
H05A C053 H05B 109.5 . . ?
H05A C053 H05C 109.5 . . ?
H05B C053 H05C 109.5 . . ?
C051 C054 H054 119.9 . . ?
C05A C054 C051 120.1(7) . . ?
C05A C054 H054 119.9 . . ?
C04E C055 H05D 109.5 . . ?
C04E C055 H05E 109.5 . . ?
C04E C055 H05F 109.5 . . ?
H05D C055 H05E 109.5 . . ?
H05D C055 H05F 109.5 . . ?
H05E C055 H05F 109.5 . . ?
C050 C056 H056 122.4 . . ?
C050 C056 C05H 115.1(6) . . ?
C05H C056 H056 122.4 . . ?
C04G C057 H05G 109.5 . . ?
C04G C057 H05H 109.5 . . ?
C04G C057 H05I 109.5 . . ?
H05G C057 H05H 109.5 . . ?
H05G C057 H05I 109.5 . . ?
H05H C057 H05I 109.5 . . ?
C04V C058 H05J 109.5 . . ?
C04V C058 H05K 109.5 . . ?
C04V C058 H05L 109.5 . . ?
H05J C058 H05K 109.5 . . ?
H05J C058 H05L 109.5 . . ?
H05K C058 H05L 109.5 . . ?
C04T C059 H05M 109.5 . . ?
C04T C059 H05N 109.4 . . ?
C04T C059 H05O 109.5 . . ?
H05M C059 H05N 109.5 . . ?
H05M C059 H05O 109.5 . . ?
H05N C059 H05O 109.5 . . ?
C054 C05A H05P 119.7 . . ?
C054 C05A C05O 120.6(6) . . ?
C05O C05A H05P 119.7 . . ?
C04K C05B H05Q 109.5 . . ?
C04K C05B H05R 109.5 . . ?
C04K C05B H05S 109.4 . . ?
H05Q C05B H05R 109.5 . . ?
H05Q C05B H05S 109.5 . . ?
H05R C05B H05S 109.5 . . ?
O022 C05C H05T 115.4 . . ?
C05S C05C O022 103.3(7) . . ?
C05S C05C H05T 115.5 . . ?
C05S C05C C13 108.5(9) . . ?
C13 C05C O022 96.4(8) . . ?
C13 C05C H05T 115.5 . . ?
C04Z C05D H05U 109.5 . . ?
C04Z C05D H05V 109.5 . . ?
C04Z C05D H05W 109.5 . . ?
H05U C05D H05V 109.5 . . ?
H05U C05D H05W 109.5 . . ?
H05V C05D H05W 109.5 . . ?
C04E C05E H05X 109.5 . . ?
C04E C05E H05Y 109.5 . . ?
C04E C05E HP 109.5 . . ?
H05X C05E H05Y 109.5 . . ?
H05X C05E HP 109.5 . . ?
H05Y C05E HP 109.5 . . ?
O02W C05F H05Z 105.6 . . ?
O02W C05F C14 108.1(6) . . ?
C05T C05F O02W 110.9(6) . . ?
C05T C05F H05Z 105.6 . . ?
C05T C05F C14 119.8(8) . . ?
C14 C05F H05Z 105.6 . . ?
C04Z C05G H05 109.5 . . ?
C04Z C05G HQ 109.5 . . ?
C04Z C05G HR 109.5 . . ?
H05 C05G HQ 109.5 . . ?
H05 C05G HR 109.5 . . ?
HQ C05G HR 109.5 . . ?
C056 C05H H4BA 118.0 . . ?
C05N C05H C056 123.9(6) . . ?
C05N C05H H4BA 118.0 . . ?
C052 C05I H5BA 117.6 . . ?
C05N C05I C052 124.8(7) . . ?
C05N C05I H5BA 117.6 . . ?
C04R C05J H6BA 109.5 . . ?
C04R C05J HS 109.5 . . ?
C04R C05J HT 109.5 . . ?
H6BA C05J HS 109.5 . . ?
H6BA C05J HT 109.5 . . ?
HS C05J HT 109.5 . . ?
C048 C05L H7BA 109.5 . . ?
C048 C05L HU 109.5 . . ?
C048 C05L HV 109.5 . . ?
H7BA C05L HU 109.5 . . ?
H7BA C05L HV 109.5 . . ?
HU C05L HV 109.5 . . ?
C04R C05M H8BA 109.5 . . ?
C04R C05M HW 109.5 . . ?
C04R C05M HX 109.5 . . ?
H8BA C05M HW 109.5 . . ?
H8BA C05M HX 109.5 . . ?
HW C05M HX 109.5 . . ?
C05H C05N H9BA 121.9 . . ?
C05I C05N C05H 116.3(7) . . ?
C05I C05N H9BA 121.9 . . ?
C05A C05O H0CA 121.9 . . ?
C05P C05O C05A 116.2(8) . . ?
C05P C05O H0CA 121.9 . . ?
C04J C05P C05O 124.2(8) . . ?
C04J C05P H1CA 117.9 . . ?
C05O C05P H1CA 117.9 . . ?
C03N C05Q H2CA 109.5 . . ?
C03N C05Q HY 109.5 . . ?
C03N C05Q HZ 109.5 . . ?
H2CA C05Q HY 109.5 . . ?
H2CA C05Q HZ 109.5 . . ?
HY C05Q HZ 109.5 . . ?
C048 C05R H3CA 109.5 . . ?
C048 C05R H6CA 109.5 . . ?
C048 C05R H7CA 109.5 . . ?
H3CA C05R H6CA 109.5 . . ?
H3CA C05R H7CA 109.5 . . ?
H6CA C05R H7CA 109.5 . . ?
C05C C05S H4CA 109.5 . . ?
C05C C05S H8CA 109.4 . . ?
C05C C05S H9CA 109.5 . . ?
H4CA C05S H8CA 109.5 . . ?
H4CA C05S H9CA 109.5 . . ?
H8CA C05S H9CA 109.5 . . ?
C05F C05T H5CA 109.5 . . ?
C05F C05T H0DA 109.5 . . ?
C05F C05T H1DA 109.5 . . ?
H5CA C05T H0DA 109.5 . . ?
H5CA C05T H1DA 109.5 . . ?
H0DA C05T H1DA 109.5 . . ?
C04T C9 H9A 109.5 . . ?
C04T C9 H9B 109.5 . . ?
C04T C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C05C C13 H13A 109.5 . . ?
C05C C13 H13B 109.4 . . ?
C05C C13 H13C 109.6 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C05F C14 H14A 109.5 . . ?
C05F C14 H14B 109.5 . . ?
C05F C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 5.706
_oxdiff_exptl_absorpt_empirical_full_min 0.473
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.158 -0.050 0.047 203 31 ' '
2 0.842 0.050 -0.048 203 31 ' '
3 0.515 0.094 -0.067 56 5 ' '
4 0.485 0.906 0.067 56 5 ' '
5 0.981 0.219 0.010 7 0 ' '
6 0.116 0.643 0.156 11 1 ' '
7 0.842 0.450 0.452 203 31 ' '
8 0.884 0.143 0.344 11 1 ' '
9 0.515 0.406 0.433 56 5 ' '
10 0.158 0.550 0.547 203 31 ' '
11 0.485 0.594 0.566 56 5 ' '
12 0.018 0.719 0.490 7 0 ' '
13 0.981 0.281 0.510 7 0 ' '
14 0.116 0.857 0.656 11 1 ' '
15 0.884 0.357 0.844 11 1 ' '
16 0.018 0.781 0.990 7 0 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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-140
_database_code_depnum_ccdc_archive 'CCDC 2064337'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-12-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H126 Co2 N6 O32 P6 Ti6'
_chemical_formula_sum            'C90 H126 Co2 N6 O32 P6 Ti6'
_chemical_formula_weight         2395.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   25.1666(12)
_cell_length_b                   22.9351(11)
_cell_length_c                   20.5381(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.582(6)
_cell_angle_gamma                90
_cell_volume                     11168.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11126
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      24.5260
_cell_measurement_theta_min      3.6910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.255
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  -1.00   1.00   19.00    --  -13.41 -38.00 -30.00   68
  2  ω    -15.00  19.00   1.00   19.00    --  -13.41 -99.00-150.00   34
  3  ω    -24.00  31.00   1.00   19.00    --   14.35 -57.00  60.00   55
  4  ω      9.00  82.00   1.00   19.00    --   14.35  57.00 -90.00   73
  5  ω     38.00  63.00   1.00   19.00    --   14.35 178.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0035900000
_diffrn_orient_matrix_UB_12      -0.0307195000
_diffrn_orient_matrix_UB_13      0.0006972000
_diffrn_orient_matrix_UB_21      -0.0296197000
_diffrn_orient_matrix_UB_22      -0.0036582000
_diffrn_orient_matrix_UB_23      -0.0144934000
_diffrn_orient_matrix_UB_31      0.0019408000
_diffrn_orient_matrix_UB_32      0.0009389000
_diffrn_orient_matrix_UB_33      -0.0336457000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12832
_reflns_number_total             19630
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.10
_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 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1303
_refine_ls_number_reflns         19630
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.185
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+5.5020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1443
_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. Restrained distances
 H1A-H039
 1.85 with sigma of 0.01
 H14-H1BA
 1.85 with sigma of 0.01
 H15C-H2BA
 1.85 with sigma of 0.02
3. Rigid bond restraints
 C01T, C027
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.01
 C02Y, C03V
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C03Q, C03T
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C023(H023), C02G(H02G), C02H(H02H), C02M(H02M), C02U(H02Y), C02Y(H1AA),
 C039(H039), C03J(H3AA), C03K(H4AA), C03L(H5AA), C03T(H2BA), C14(H14)
5.b Aromatic/amide H refined with riding coordinates:
 C01I(H01I), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C024(H024), C025(H025),
 C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B),
 C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02I(H02I), C02J(H02J),
 C02K(H02K), C02L(H02L), C02N(H02N), C02P(H02R), C02R(H02V), C02S(H02W),
 C02T(H02X), C02V(H02Z), C02X(H0AA), C02Z(H2AA), C030(H030), C031(H031),
 C032(H032), C033(H033), C035(H035), C037(H037), C03C(H03P), C03E(H03T)
5.c Idealised Me refined as rotating group:
 C02O(H02O,H02P,H02Q), C02Q(H02S,H02T,H02U), C02W(H02,H,HA), C034(H03A,H03B,
 H03C), C036(H03D,H03E,H03F), C038(H03G,H03H,H03I), C03A(H03J,H03K,H03L),
 C03B(H03M,H03N,H03O), C03D(H03Q,H03R,H03S), C03F(H03U,H03V,H03W), C03G(H03X,
 H03Y,HB), C03H(H03Z,HC,HD), C03I(H03,HE,HF), C03M(H6AA,HG,HH), C03N(H7AA,HI,
 HJ), C03O(H8AA,HK,HL), C03Q(H9AA,HM,HN), C03R(H0BA,HO,HP), C03S(H1BA,HQ,HR),
 C03U(H3BA,HS,HT), C03V(H4BA,HU,HV), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C),
 C1(H1A,H1B,H1C)
;
_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
Co01 Co 0.29810(2) 0.35900(2) 0.55916(2) 0.03561(1) Uani 1 1 d . . . . .
Co02 Co 0.68391(2) 0.27803(2) 0.25301(2) 0.03637(1) Uani 1 1 d . . . . .
Ti03 Ti 0.83108(2) 0.19740(2) 0.27138(2) 0.03502(1) Uani 1 1 d . . . . .
Ti04 Ti 0.80168(2) 0.29371(2) 0.15847(2) 0.03486(1) Uani 1 1 d . . . . .
Ti05 Ti 0.73857(2) 0.17540(2) 0.12912(2) 0.03553(1) Uani 1 1 d . . . . .
Ti06 Ti 0.17607(2) 0.34590(2) 0.64670(2) 0.03682(1) Uani 1 1 d . . . . .
Ti07 Ti 0.27725(2) 0.26221(2) 0.71287(2) 0.03724(1) Uani 1 1 d . . . . .
Ti08 Ti 0.18920(2) 0.23363(2) 0.56845(2) 0.03976(1) Uani 1 1 d . . . . .
P009 P 0.80686(2) 0.32474(2) 0.30961(2) 0.03504(2) Uani 1 1 d . . . . .
P00A P 0.71276(2) 0.14854(2) 0.26661(2) 0.03573(2) Uani 1 1 d . . . . .
P00B P 0.29896(2) 0.39739(2) 0.70244(2) 0.03552(2) Uani 1 1 d . . . . .
P00C P 0.16881(2) 0.35490(2) 0.49141(2) 0.03786(2) Uani 1 1 d . . . . .
P00D P 0.66916(2) 0.29226(2) 0.09807(2) 0.03730(2) Uani 1 1 d . . . . .
P00E P 0.31842(2) 0.22701(2) 0.58986(2) 0.03801(2) Uani 1 1 d . . . . .
O00F O 0.76533(2) 0.23603(2) 0.20231(2) 0.03005(4) Uani 1 1 d . . . . .
O00G O 0.23364(2) 0.29940(2) 0.62238(2) 0.03131(4) Uani 1 1 d . . . . .
O00H O 0.77591(2) 0.15732(2) 0.30478(2) 0.03658(4) Uani 1 1 d . . . . .
O00I O 0.70051(2) 0.13770(2) 0.18902(2) 0.03661(4) Uani 1 1 d . . . . .
O00J O 0.81131(2) 0.34393(2) 0.23978(2) 0.03581(4) Uani 1 1 d . . . . .
O00K O 0.74660(2) 0.32484(2) 0.30836(2) 0.04088(4) Uani 1 1 d . . . . .
O00L O 0.23489(2) 0.40525(2) 0.68301(2) 0.03574(4) Uani 1 1 d . . . . .
O00M O 0.67423(2) 0.22691(2) 0.08460(2) 0.03867(4) Uani 1 1 d . . . . .
O00N O 0.72556(2) 0.32355(2) 0.10805(2) 0.03689(4) Uani 1 1 d . . . . .
O00O O 0.31929(2) 0.40807(2) 0.64204(2) 0.03917(4) Uani 1 1 d . . . . .
O00P O 0.16458(2) 0.28781(2) 0.48896(2) 0.04160(5) Uani 1 1 d . . . . .
O00Q O 0.78568(2) 0.22734(2) 0.09097(2) 0.03808(4) Uani 1 1 d . . . . .
O00R O 0.83632(2) 0.26578(2) 0.33186(2) 0.03680(4) Uani 1 1 d . . . . .
O00S O 0.22539(2) 0.37610(2) 0.49083(2) 0.04161(4) Uani 1 1 d . . . . .
O00T O 0.67784(2) 0.19815(2) 0.27958(2) 0.03973(4) Uani 1 1 d . . . . .
O00U O 0.21193(2) 0.29922(2) 0.73352(2) 0.04114(4) Uani 1 1 d . . . . .
O00V O 0.81116(2) 0.14028(2) 0.19175(2) 0.03696(4) Uani 1 1 d . . . . .
O00W O 0.25732(2) 0.20841(2) 0.55036(2) 0.04145(4) Uani 1 1 d . . . . .
O00X O 0.86850(2) 0.24662(2) 0.21788(2) 0.03805(4) Uani 1 1 d . . . . .
O00Y O 0.31769(2) 0.33783(2) 0.73493(2) 0.03797(4) Uani 1 1 d . . . . .
O00Z O 0.15333(2) 0.37831(2) 0.55268(2) 0.03788(4) Uani 1 1 d . . . . .
O010 O 0.22413(2) 0.19729(2) 0.66455(2) 0.04120(4) Uani 1 1 d . . . . .
O011 O 0.32903(2) 0.23089(2) 0.66771(2) 0.03826(4) Uani 1 1 d . . . . .
O012 O 0.83753(2) 0.34312(2) 0.12136(2) 0.04894(5) Uani 1 1 d . . . . .
O013 O 0.33345(2) 0.28328(2) 0.56258(2) 0.04221(4) Uani 1 1 d . . . . .
O014 O 0.64783(2) 0.30234(2) 0.15765(2) 0.04245(5) Uani 1 1 d . . . . .
O015 O 0.71877(2) 0.12310(2) 0.06256(2) 0.04678(5) Uani 1 1 d . . . . .
O016 O 0.13339(2) 0.27237(2) 0.60514(2) 0.04276(4) Uani 1 1 d . . . . .
O017 O 0.31462(2) 0.23259(2) 0.79443(2) 0.04663(5) Uani 1 1 d . . . . .
O018 O 0.12378(2) 0.38159(2) 0.67200(2) 0.04726(5) Uani 1 1 d . . . . .
O019 O 0.88899(2) 0.15798(2) 0.32765(2) 0.04799(5) Uani 1 1 d . . . . .
N01A N 0.45206(2) 0.51512(2) 0.38127(2) 0.03794(5) Uani 1 1 d . . . . .
N01B N 0.34720(2) 0.39302(2) 0.50299(2) 0.03822(5) Uani 1 1 d . . . . .
O01C O 0.14701(2) 0.17462(2) 0.52390(2) 0.05480(5) Uani 1 1 d . . . . .
N01D N 0.62466(2) 0.32234(2) 0.28486(2) 0.04193(5) Uani 1 1 d . . . . .
N01E N 0.48499(2) 0.41833(2) 0.37831(2) 0.04086(5) Uani 1 1 d . . . . .
N01F N 0.51916(2) 0.49534(2) 0.32656(2) 0.04088(5) Uani 1 1 d . . . . .
C01G C 0.45320(2) 0.45792(2) 0.39485(2) 0.03496(6) Uani 1 1 d . . . . .
C01H C 0.51698(2) 0.43946(2) 0.34261(2) 0.04032(7) Uani 1 1 d . . . . .
C01I C 0.40072(2) 0.37463(2) 0.51820(2) 0.04300(7) Uani 1 1 d . . . . .
H01I H 0.4146 0.3470 0.5530 0.052 Uiso 1 1 calc R . . . .
C01J C 0.48689(2) 0.53178(2) 0.34742(2) 0.03692(6) Uani 1 1 d . . . . .
C01K C 0.69388(2) 0.08346(2) 0.30233(2) 0.03983(6) Uani 1 1 d . . . . .
N01L N 0.50041(2) 0.71323(2) 0.30600(2) 0.06667(8) Uani 1 1 d . . . . .
C01M C 0.41597(2) 0.43579(2) 0.43230(2) 0.03620(6) Uani 1 1 d . . . . .
C01N C 0.11644(2) 0.38373(2) 0.41495(2) 0.04091(7) Uani 1 1 d . . . . .
C01O C 0.32980(2) 0.44991(2) 0.76962(2) 0.03766(6) Uani 1 1 d . . . . .
C01P C 0.36316(2) 0.17050(2) 0.57635(2) 0.04248(6) Uani 1 1 d . . . . .
C01Q C 0.55288(2) 0.39754(2) 0.32107(2) 0.03935(6) Uani 1 1 d . . . . .
C01R C 0.84308(2) 0.37768(2) 0.37271(2) 0.03915(7) Uani 1 1 d . . . . .
C01S C 0.49026(2) 0.59427(2) 0.33283(2) 0.03944(7) Uani 1 1 d . . . . .
C01T C 0.29935(2) 0.49471(2) 0.78347(2) 0.05113(7) Uani 1 1 d . U . . .
H01T H 0.2615 0.4990 0.7571 0.061 Uiso 1 1 calc R . . . .
C01U C 0.43609(2) 0.39520(2) 0.48407(2) 0.04513(7) Uani 1 1 d . . . . .
H01U H 0.4730 0.3817 0.4960 0.054 Uiso 1 1 calc R . . . .
C01V C 0.32780(2) 0.43046(2) 0.45109(2) 0.04888(7) Uani 1 1 d . . . . .
H01V H 0.2903 0.4420 0.4383 0.059 Uiso 1 1 calc R . . . .
C01W C 0.45381(2) 0.63536(2) 0.34325(2) 0.04993(8) Uani 1 1 d . . . . .
H01W H 0.4252 0.6240 0.3597 0.060 Uiso 1 1 calc R . . . .
C01X C 0.53258(2) 0.61448(2) 0.30907(2) 0.05167(7) Uani 1 1 d . . . . .
H01X H 0.5582 0.5886 0.3012 0.062 Uiso 1 1 calc R . . . .
C01Y C 0.61763(2) 0.32170(2) 0.02223(2) 0.04471(7) Uani 1 1 d . . . . .
C01Z C 0.59078(2) 0.30302(2) 0.31697(2) 0.04797(7) Uani 1 1 d . . . . .
H01Z H 0.5909 0.2634 0.3267 0.058 Uiso 1 1 calc R . . . .
C020 C 0.06463(2) 0.40127(2) 0.41648(2) 0.05501(8) Uani 1 1 d . . . . .
H020 H 0.0563 0.3972 0.4571 0.066 Uiso 1 1 calc R . . . .
C021 C 0.55503(2) 0.33923(2) 0.33679(2) 0.05363(7) Uani 1 1 d . . . . .
H021 H 0.5326 0.3242 0.3606 0.064 Uiso 1 1 calc R . . . .
C022 C 0.45997(2) 0.69345(2) 0.32911(2) 0.06190(9) Uani 1 1 d . . . . .
H022 H 0.4346 0.7202 0.3360 0.074 Uiso 1 1 calc R . . . .
C023 C 0.83524(2) 0.08279(2) 0.19127(2) 0.05038(8) Uani 1 1 d . . . . .
H023 H 0.8709 0.0811 0.2299 0.060 Uiso 1 1 calc R . . . .
C024 C 0.38598(2) 0.44449(2) 0.80984(2) 0.05237(8) Uani 1 1 d . . . . .
H024 H 0.4072 0.4140 0.8014 0.063 Uiso 1 1 calc R . . . .
C025 C 0.34391(2) 0.13277(2) 0.52144(2) 0.06164(8) Uani 1 1 d . . . . .
H025 H 0.3067 0.1357 0.4922 0.074 Uiso 1 1 calc R . . . .
C026 C 0.65634(2) 0.04446(2) 0.26171(2) 0.05949(9) Uani 1 1 d . . . . .
H026 H 0.6421 0.0504 0.2142 0.071 Uiso 1 1 calc R . . . .
C027 C 0.32451(2) 0.53405(2) 0.83676(2) 0.06272(8) Uani 1 1 d . U . . .
H027 H 0.3034 0.5642 0.8460 0.075 Uiso 1 1 calc R . . . .
C028 C 0.53599(2) 0.67313(2) 0.29740(2) 0.06646(9) Uani 1 1 d . . . . .
H028 H 0.5651 0.6858 0.2825 0.080 Uiso 1 1 calc R . . . .
C029 C 0.36067(2) 0.45324(2) 0.41500(2) 0.04785(7) Uani 1 1 d . . . . .
H029 H 0.3456 0.4800 0.3796 0.057 Uiso 1 1 calc R . . . .
C02A C 0.89824(2) 0.36970(2) 0.41603(2) 0.05980(9) Uani 1 1 d . . . . .
H02A H 0.9179 0.3362 0.4123 0.072 Uiso 1 1 calc R . . . .
C02B C 0.62194(2) 0.37875(2) 0.26932(2) 0.06888(8) Uani 1 1 d . . . . .
H02B H 0.6449 0.3927 0.2455 0.083 Uiso 1 1 calc R . . . .
C02C C 0.12773(2) 0.38982(2) 0.35397(2) 0.05857(9) Uani 1 1 d . . . . .
H02C H 0.1628 0.3788 0.3523 0.070 Uiso 1 1 calc R . . . .
C02D C 0.03664(2) 0.43022(2) 0.29878(2) 0.06832(10) Uani 1 1 d . . . . .
H02D H 0.0101 0.4463 0.2598 0.082 Uiso 1 1 calc R . . . .
C02E C 0.81605(2) 0.42808(2) 0.37972(2) 0.06272(9) Uani 1 1 d . . . . .
H02E H 0.7790 0.4341 0.3514 0.075 Uiso 1 1 calc R . . . .
C02F C 0.38061(2) 0.52804(2) 0.87557(2) 0.06944(10) Uani 1 1 d . . . . .
H02F H 0.3976 0.5544 0.9108 0.083 Uiso 1 1 calc R . . . .
C02G C 0.79441(2) 0.22008(2) 0.02430(2) 0.05824(8) Uani 1 1 d . . . . .
H02G H 0.7852 0.1796 0.0096 0.070 Uiso 1 1 calc R . . . .
C02H C 0.36207(2) 0.21879(2) 0.85230(2) 0.07478(10) Uani 1 1 d . . . . .
H02H H 0.3562 0.1791 0.8663 0.090 Uiso 1 1 calc R . . . .
C02I C 0.65980(2) -0.01397(2) 0.35802(2) 0.09028(11) Uani 1 1 d . . . . .
H02I H 0.6480 -0.0463 0.3769 0.108 Uiso 1 1 calc R . . . .
C02J C 0.41119(2) 0.48367(2) 0.86238(2) 0.06759(10) Uani 1 1 d . . . . .
H02J H 0.4491 0.4796 0.8886 0.081 Uiso 1 1 calc R . . . .
C02K C 0.58745(2) 0.41741(2) 0.28615(2) 0.06335(7) Uani 1 1 d . . . . .
H02K H 0.5873 0.4565 0.2742 0.076 Uiso 1 1 calc R . . . .
C02L C 0.02479(2) 0.42488(2) 0.35879(2) 0.06676(10) Uani 1 1 d . . . . .
H02L H -0.0099 0.4371 0.3607 0.080 Uiso 1 1 calc R . . . .
C02M C 0.92719(2) 0.25680(2) 0.22729(2) 0.05795(8) Uani 1 1 d . . . . .
H02M H 0.9288 0.2808 0.1885 0.070 Uiso 1 1 calc R . . . .
C02N C 0.71530(2) 0.07257(2) 0.37241(2) 0.08980(11) Uani 1 1 d . . . . .
H02N H 0.7411 0.0982 0.4016 0.108 Uiso 1 1 calc R . . . .
C02O C 0.84840(2) 0.07344(2) 0.12578(2) 0.07927(10) Uani 1 1 d . . . . .
H02O H 0.8139 0.0720 0.0872 0.119 Uiso 1 1 calc GR . . . .
H02P H 0.8684 0.0374 0.1288 0.119 Uiso 1 1 calc GR . . . .
H02Q H 0.8713 0.1050 0.1195 0.119 Uiso 1 1 calc GR . . . .
C02P C 0.84267(2) 0.47007(2) 0.42795(2) 0.08210(11) Uani 1 1 d . . . . .
H02R H 0.8240 0.5043 0.4312 0.099 Uiso 1 1 calc R . . . .
C02Q C 0.79790(2) 0.03615(2) 0.20236(2) 0.07937(10) Uani 1 1 d . . . . .
H02S H 0.7943 0.0408 0.2471 0.119 Uiso 1 1 calc GR . . . .
H02T H 0.8140 -0.0013 0.1996 0.119 Uiso 1 1 calc GR . . . .
H02U H 0.7614 0.0389 0.1675 0.119 Uiso 1 1 calc GR . . . .
C02R C 0.41859(2) 0.16611(2) 0.61831(2) 0.07212(10) Uani 1 1 d . . . . .
H02V H 0.4330 0.1913 0.6555 0.087 Uiso 1 1 calc R . . . .
C02S C 0.08803(2) 0.41176(2) 0.29607(2) 0.07033(10) Uani 1 1 d . . . . .
H02W H 0.0957 0.4142 0.2549 0.084 Uiso 1 1 calc R . . . .
C02T C 0.63881(2) -0.00405(2) 0.28975(2) 0.07939(11) Uani 1 1 d . . . . .
H02X H 0.6125 -0.0296 0.2612 0.095 Uiso 1 1 calc R . . . .
C02U C 0.20047(2) 0.30390(2) 0.79773(2) 0.06505(9) Uani 1 1 d . . . . .
H02Y H 0.1619 0.3192 0.7827 0.078 Uiso 1 1 calc R . . . .
C02V C 0.89675(2) 0.46076(2) 0.47089(2) 0.08039(10) Uani 1 1 d . . . . .
H02Z H 0.9148 0.4882 0.5043 0.096 Uiso 1 1 calc R . . . .
C02W C 0.23328(2) 0.35163(2) 0.84067(2) 0.08064(11) Uani 1 1 d . . . . .
H02 H 0.2727 0.3455 0.8486 0.121 Uiso 1 1 calc GR . . . .
H H 0.2268 0.3524 0.8841 0.121 Uiso 1 1 calc GR . . . .
HA H 0.2218 0.3881 0.8173 0.121 Uiso 1 1 calc GR . . . .
C02X C 0.53704(2) 0.36190(2) -0.09700(2) 0.10486(14) Uani 1 1 d . . . . .
H0AA H 0.5097 0.3743 -0.1376 0.126 Uiso 1 1 calc R . . . .
C02Y C 0.22996(2) 0.13452(2) 0.67575(2) 0.08609(10) Uani 1 1 d . U . . .
H1AA H 0.2379 0.1155 0.6373 0.103 Uiso 1 1 calc R . . . .
C02Z C 0.56156(2) 0.31942(2) 0.01500(2) 0.08628(12) Uani 1 1 d . . . . .
H2AA H 0.5503 0.3040 0.0502 0.104 Uiso 1 1 calc R . . . .
C030 C 0.63236(2) 0.34657(2) -0.02962(2) 0.09801(13) Uani 1 1 d . . . . .
H030 H 0.6703 0.3508 -0.0244 0.118 Uiso 1 1 calc R . . . .
C031 C 0.37827(2) 0.09083(2) 0.50862(2) 0.08285(10) Uani 1 1 d . . . . .
H031 H 0.3643 0.0655 0.4714 0.099 Uiso 1 1 calc R . . . .
C032 C 0.92376(2) 0.41121(2) 0.46425(2) 0.07964(11) Uani 1 1 d . . . . .
H032 H 0.9607 0.4052 0.4932 0.096 Uiso 1 1 calc R . . . .
C033 C 0.45284(2) 0.12374(2) 0.60471(2) 0.09847(13) Uani 1 1 d . . . . .
H033 H 0.4902 0.1208 0.6333 0.118 Uiso 1 1 calc R . . . .
C034 C 0.95743(2) 0.20064(2) 0.22534(2) 0.09329(12) Uani 1 1 d . . . . .
H03A H 0.9585 0.1770 0.2644 0.140 Uiso 1 1 calc GR . . . .
H03B H 0.9952 0.2090 0.2270 0.140 Uiso 1 1 calc GR . . . .
H03C H 0.9379 0.1801 0.1834 0.140 Uiso 1 1 calc GR . . . .
C035 C 0.69817(2) 0.02318(2) 0.39913(2) 0.11449(14) Uani 1 1 d . . . . .
H035 H 0.7134 0.0155 0.4462 0.137 Uiso 1 1 calc R . . . .
C036 C 0.36685(2) 0.25704(2) 0.91182(2) 0.09985(13) Uani 1 1 d . . . . .
H03D H 0.3714 0.2967 0.8997 0.150 Uiso 1 1 calc GR . . . .
H03E H 0.3990 0.2456 0.9504 0.150 Uiso 1 1 calc GR . . . .
H03F H 0.3333 0.2537 0.9240 0.150 Uiso 1 1 calc GR . . . .
C037 C 0.43295(2) 0.08681(2) 0.55092(2) 0.08923(10) Uani 1 1 d . . . . .
H037 H 0.4565 0.0586 0.5427 0.107 Uiso 1 1 calc R . . . .
C038 C 0.85518(2) 0.22947(2) 0.03311(2) 0.09378(11) Uani 1 1 d . . . . .
H03G H 0.8662 0.2680 0.0508 0.141 Uiso 1 1 calc GR . . . .
H03H H 0.8606 0.2253 -0.0108 0.141 Uiso 1 1 calc GR . . . .
H03I H 0.8778 0.2012 0.0649 0.141 Uiso 1 1 calc GR . . . .
C039 C 0.07502(2) 0.25826(2) 0.59506(2) 0.08616(11) Uani 1 1 d . . . . .
H039 H 0.0773 0.2227 0.5697 0.103 Uiso 1 1 calc DR . . . .
C03A C 0.95432(2) 0.28996(2) 0.29122(2) 0.09302(12) Uani 1 1 d . . . . .
H03J H 0.9373 0.3278 0.2874 0.140 Uiso 1 1 calc GR . . . .
H03K H 0.9938 0.2941 0.2983 0.140 Uiso 1 1 calc GR . . . .
H03L H 0.9495 0.2695 0.3297 0.140 Uiso 1 1 calc GR . . . .
C03B C 0.62514(2) 0.09186(2) 0.00637(2) 0.09751(13) Uani 1 1 d . . . . .
H03M H 0.6228 0.0817 0.0507 0.146 Uiso 1 1 calc GR . . . .
H03N H 0.6031 0.0650 -0.0279 0.146 Uiso 1 1 calc GR . . . .
H03O H 0.6110 0.1307 -0.0057 0.146 Uiso 1 1 calc GR . . . .
C03C C 0.59169(2) 0.36559(2) -0.09001(2) 0.12723(16) Uani 1 1 d . . . . .
H03P H 0.6025 0.3809 -0.1256 0.153 Uiso 1 1 calc R . . . .
C03D C 0.75540(2) 0.25784(2) -0.02816(2) 0.09493(13) Uani 1 1 d . . . . .
H03Q H 0.7173 0.2488 -0.0317 0.142 Uiso 1 1 calc GR . . . .
H03R H 0.7602 0.2514 -0.0720 0.142 Uiso 1 1 calc GR . . . .
H03S H 0.7632 0.2979 -0.0150 0.142 Uiso 1 1 calc GR . . . .
C03E C 0.52169(2) 0.34020(2) -0.04505(2) 0.11448(16) Uani 1 1 d . . . . .
H03T H 0.4837 0.3391 -0.0495 0.137 Uiso 1 1 calc R . . . .
C03F C 0.03628(2) 0.28314(2) 0.53577(2) 0.11769(17) Uani 1 1 d . . . . .
H03U H 0.0394 0.3248 0.5387 0.177 Uiso 1 1 calc GR . . . .
H03V H -0.0013 0.2717 0.5324 0.177 Uiso 1 1 calc GR . . . .
H03W H 0.0442 0.2699 0.4956 0.177 Uiso 1 1 calc GR . . . .
C03G C 0.11791(2) 0.46997(2) 0.72938(2) 0.12865(15) Uani 1 1 d . . . . .
H03X H 0.1453 0.4544 0.7703 0.193 Uiso 1 1 calc GR . . . .
H03Y H 0.0918 0.4942 0.7421 0.193 Uiso 1 1 calc GR . . . .
HB H 0.1367 0.4928 0.7044 0.193 Uiso 1 1 calc GR . . . .
C03H C 0.90835(2) 0.41083(2) 0.12252(2) 0.13775(17) Uani 1 1 d . . . . .
H03Z H 0.9236 0.4193 0.1710 0.207 Uiso 1 1 calc GR . . . .
HC H 0.9134 0.4439 0.0966 0.207 Uiso 1 1 calc GR . . . .
HD H 0.9275 0.3777 0.1122 0.207 Uiso 1 1 calc GR . . . .
C03I C 0.41336(2) 0.21700(2) 0.83269(2) 0.12302(15) Uani 1 1 d . . . . .
H03 H 0.4085 0.1889 0.7965 0.185 Uiso 1 1 calc GR . . . .
HE H 0.4451 0.2062 0.8721 0.185 Uiso 1 1 calc GR . . . .
HF H 0.4199 0.2548 0.8167 0.185 Uiso 1 1 calc GR . . . .
C03J C 0.68429(2) 0.08914(2) 0.00940(2) 0.13311(14) Uani 1 1 d . . . . .
H3AA H 0.6935 0.0514 0.0329 0.160 Uiso 1 1 calc R . . . .
C03K C 0.91929(2) 0.12765(2) 0.38695(2) 0.13105(18) Uani 1 1 d . . . . .
H4AA H 0.9567 0.1317 0.3825 0.157 Uiso 1 1 calc R . . . .
C03L C 0.85137(2) 0.39859(2) 0.10479(2) 0.18181(17) Uani 1 1 d . . . . .
H5AA H 0.8464 0.3889 0.0567 0.218 Uiso 1 1 calc R . . . .
C03M C 0.80876(2) 0.43900(2) 0.08836(2) 0.1616(2) Uani 1 1 d . . . . .
H6AA H 0.7730 0.4194 0.0728 0.242 Uiso 1 1 calc GR . . . .
HG H 0.8119 0.4640 0.0523 0.242 Uiso 1 1 calc GR . . . .
HH H 0.8115 0.4619 0.1285 0.242 Uiso 1 1 calc GR . . . .
C03N C 0.19484(2) 0.24993(2) 0.82661(2) 0.15189(15) Uani 1 1 d . . . . .
H7AA H 0.1558 0.2388 0.8112 0.228 Uiso 1 1 calc GR . . . .
HI H 0.2085 0.2529 0.8761 0.228 Uiso 1 1 calc GR . . . .
HJ H 0.2163 0.2211 0.8124 0.228 Uiso 1 1 calc GR . . . .
C03O C 0.70137(2) 0.07606(2) -0.04541(2) 0.14265(17) Uani 1 1 d . . . . .
H8AA H 0.7019 0.1110 -0.0710 0.214 Uiso 1 1 calc GR . . . .
HK H 0.6757 0.0485 -0.0749 0.214 Uiso 1 1 calc GR . . . .
HL H 0.7385 0.0595 -0.0289 0.214 Uiso 1 1 calc GR . . . .
C03Q C 0.09101(2) 0.16276(2) 0.40633(2) 0.1648(2) Uani 1 1 d . U . . .
H9AA H 0.0741 0.1987 0.4134 0.247 Uiso 1 1 calc GR . . . .
HM H 0.0622 0.1370 0.3787 0.247 Uiso 1 1 calc GR . . . .
HN H 0.1175 0.1705 0.3830 0.247 Uiso 1 1 calc GR . . . .
C03R C 0.92976(2) 0.15862(2) 0.44681(2) 0.1840(2) Uani 1 1 d . . . . .
H0BA H 0.9383 0.1983 0.4392 0.276 Uiso 1 1 calc GR . . . .
HO H 0.9613 0.1417 0.4822 0.276 Uiso 1 1 calc GR . . . .
HP H 0.8971 0.1576 0.4610 0.276 Uiso 1 1 calc GR . . . .
C03S C 0.03388(2) 0.41702(2) 0.66240(2) 0.16850(19) Uani 1 1 d . . . . .
H1BA H 0.0228 0.3921 0.6226 0.253 Uiso 1 1 calc DGR . . . .
HQ H 0.0174 0.4549 0.6498 0.253 Uiso 1 1 calc GR . . . .
HR H 0.0211 0.4007 0.6975 0.253 Uiso 1 1 calc GR . . . .
C03T C 0.11982(2) 0.13589(2) 0.47219(2) 0.1644(2) Uani 1 1 d . U . . .
H2BA H 0.0858 0.1346 0.4853 0.197 Uiso 1 1 calc DR . . . .
C03U C 0.26685(3) 0.11638(2) 0.73707(3) 0.3215(4) Uani 1 1 d . . . . .
H3BA H 0.3017 0.1373 0.7468 0.482 Uiso 1 1 calc GR . . . .
HS H 0.2736 0.0754 0.7348 0.482 Uiso 1 1 calc GR . . . .
HT H 0.2513 0.1237 0.7731 0.482 Uiso 1 1 calc GR . . . .
C03V C 0.17566(2) 0.11390(2) 0.68029(3) 0.2762(2) Uani 1 1 d . U . . .
H4BA H 0.1452 0.1344 0.6471 0.414 Uiso 1 1 calc GR . . . .
HU H 0.1747 0.1210 0.7259 0.414 Uiso 1 1 calc GR . . . .
HV H 0.1718 0.0728 0.6707 0.414 Uiso 1 1 calc GR . . . .
C8 C 0.91640(3) 0.07012(2) 0.38420(3) 0.2803(3) Uani 1 1 d . U . . .
H8A H 0.8782 0.0580 0.3764 0.421 Uiso 1 1 calc GR . . . .
H8B H 0.9406 0.0541 0.4271 0.421 Uiso 1 1 calc GR . . . .
H8C H 0.9283 0.0564 0.3471 0.421 Uiso 1 1 calc GR . . . .
C15 C 0.12974(3) 0.08038(2) 0.48293(3) 0.3327(5) Uani 1 1 d . . . . .
H15A H 0.1697 0.0736 0.4974 0.499 Uiso 1 1 calc GR . . . .
H15B H 0.1115 0.0593 0.4410 0.499 Uiso 1 1 calc GR . . . .
H15C H 0.1154 0.0673 0.5183 0.499 Uiso 1 1 calc DGR . . . .
C1 C 0.06667(2) 0.22756(2) 0.64557(2) 0.2459(2) Uani 1 1 d . . . . .
H1A H 0.0931 0.1959 0.6581 0.369 Uiso 1 1 calc DGR . . . .
H1B H 0.0290 0.2123 0.6302 0.369 Uiso 1 1 calc GR . . . .
H1C H 0.0719 0.2523 0.6850 0.369 Uiso 1 1 calc GR . . . .
C14 C 0.08697(2) 0.42151(2) 0.68520(2) 0.13591(13) Uani 1 1 d . . . . .
H14 H 0.0858 0.4436 0.6439 0.163 Uiso 1 1 calc DR . . . .


_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
Co01 O00O 1.95957(15) . ?
Co01 O00S 1.93657(18) . ?
Co01 O013 1.94177(16) . ?
Co01 N01B 2.10287(19) . ?
Co02 O00K 1.93180(17) . ?
Co02 O00T 1.93222(16) . ?
Co02 O014 1.94398(17) . ?
Co02 N01D 2.08280(18) . ?
Ti03 Ti04 3.10709(13) . ?
Ti03 Ti05 3.1067(2) . ?
Ti03 O00F 1.99046(17) . ?
Ti03 O00H 1.97020(15) . ?
Ti03 O00R 1.97738(15) . ?
Ti03 O00V 2.02304(15) . ?
Ti03 O00X 2.01549(16) . ?
Ti03 O019 1.77425(16) . ?
Ti04 Ti05 3.09952(13) . ?
Ti04 O00F 1.98739(15) . ?
Ti04 O00J 1.97554(15) . ?
Ti04 O00N 1.96998(16) . ?
Ti04 O00Q 2.00672(15) . ?
Ti04 O00X 2.02675(16) . ?
Ti04 O012 1.77201(17) . ?
Ti05 O00F 1.99203(14) . ?
Ti05 O00I 1.99211(16) . ?
Ti05 O00M 1.96498(15) . ?
Ti05 O00Q 2.01525(15) . ?
Ti05 O00V 2.01634(17) . ?
Ti05 O015 1.76048(15) . ?
Ti06 Ti07 3.11375(16) . ?
Ti06 Ti08 3.11098(13) . ?
Ti06 O00G 1.99280(15) . ?
Ti06 O00L 1.96479(15) . ?
Ti06 O00U 2.01533(16) . ?
Ti06 O00Z 1.96675(16) . ?
Ti06 O016 2.02772(15) . ?
Ti06 O018 1.76924(16) . ?
Ti07 Ti08 3.1196(2) . ?
Ti07 O00G 2.00470(16) . ?
Ti07 O00U 2.01744(16) . ?
Ti07 O00Y 1.98494(15) . ?
Ti07 O010 2.02478(15) . ?
Ti07 O011 1.97094(16) . ?
Ti07 O017 1.75953(16) . ?
Ti08 O00G 1.98056(14) . ?
Ti08 O00P 1.97872(16) . ?
Ti08 O00W 1.95921(16) . ?
Ti08 O010 2.04940(17) . ?
Ti08 O016 2.00985(16) . ?
Ti08 O01C 1.77342(16) . ?
P009 O00J 1.53976(15) . ?
P009 O00K 1.50813(14) . ?
P009 O00R 1.53625(15) . ?
P009 C01R 1.7869(2) . ?
P00A O00H 1.53158(17) . ?
P00A O00I 1.53847(15) . ?
P00A O00T 1.51487(16) . ?
P00A C01K 1.7960(2) . ?
P00B O00L 1.53631(15) . ?
P00B O00O 1.51198(17) . ?
P00B O00Y 1.52403(16) . ?
P00B C01O 1.7998(2) . ?
P00C O00P 1.54204(16) . ?
P00C O00S 1.50847(15) . ?
P00C O00Z 1.53366(17) . ?
P00C C01N 1.8036(2) . ?
P00D O00M 1.53719(16) . ?
P00D O00N 1.54165(15) . ?
P00D O014 1.50966(17) . ?
P00D C01Y 1.7916(2) . ?
P00E O00W 1.53897(16) . ?
P00E O011 1.53278(16) . ?
P00E O013 1.50485(15) . ?
P00E C01P 1.7983(2) . ?
O00Q C02G 1.4672(3) . ?
O00U C02U 1.4453(3) . ?
O00V C023 1.4525(3) . ?
O00X C02M 1.4430(2) . ?
O010 C02Y 1.4575(3) . ?
O012 C03L 1.3911(4) . ?
O015 C03J 1.3844(3) . ?
O016 C039 1.4497(3) . ?
O017 C02H 1.4097(3) . ?
O018 C14 1.3921(3) . ?
O019 C03K 1.3879(3) . ?
N01A C01G 1.3395(3) . ?
N01A C01J 1.3440(3) . ?
N01B C01I 1.3445(2) . ?
N01B C01V 1.3278(3) . ?
O01C C03T 1.3777(4) . ?
N01D C01Z 1.3172(3) . ?
N01D C02B 1.3288(3) . ?
N01E C01G 1.3275(3) . ?
N01E C01H 1.3478(3) . ?
N01F C01H 1.3290(3) . ?
N01F C01J 1.3323(3) . ?
C01G C01M 1.4866(3) . ?
C01H C01Q 1.4847(3) . ?
C01I C01U 1.3873(3) . ?
C01J C01S 1.4724(3) . ?
C01K C026 1.3640(3) . ?
C01K C02N 1.3800(3) . ?
N01L C022 1.3382(4) . ?
N01L C028 1.3359(3) . ?
C01M C01U 1.3757(3) . ?
C01M C029 1.3754(3) . ?
C01N C020 1.3748(3) . ?
C01N C02C 1.3812(3) . ?
C01O C01T 1.3675(3) . ?
C01O C024 1.3834(3) . ?
C01P C025 1.3744(3) . ?
C01P C02R 1.3758(3) . ?
C01Q C021 1.3726(3) . ?
C01Q C02K 1.3774(3) . ?
C01R C02A 1.3873(3) . ?
C01R C02E 1.3730(3) . ?
C01S C01W 1.3809(3) . ?
C01S C01X 1.3914(3) . ?
C01T C027 1.3959(3) . ?
C01V C029 1.3849(3) . ?
C01W C022 1.3833(3) . ?
C01X C028 1.3740(3) . ?
C01Y C02Z 1.3695(3) . ?
C01Y C030 1.3642(4) . ?
C01Z C021 1.3822(3) . ?
C020 C02L 1.3806(3) . ?
C023 C02O 1.5044(4) . ?
C023 C02Q 1.4909(4) . ?
C024 C02J 1.3841(3) . ?
C025 C031 1.3766(4) . ?
C026 C02T 1.3908(4) . ?
C027 C02F 1.3760(3) . ?
C02A C032 1.3686(3) . ?
C02B C02K 1.3639(3) . ?
C02C C02S 1.3671(3) . ?
C02D C02L 1.3673(4) . ?
C02D C02S 1.3796(4) . ?
C02E C02P 1.3829(3) . ?
C02F C02J 1.3568(4) . ?
C02G C038 1.4942(3) . ?
C02G C03D 1.4716(3) . ?
C02H C036 1.4763(4) . ?
C02H C03I 1.4761(4) . ?
C02I C02T 1.3418(4) . ?
C02I C035 1.3508(4) . ?
C02M C034 1.5034(4) . ?
C02M C03A 1.4722(4) . ?
C02N C035 1.3889(4) . ?
C02P C02V 1.3679(3) . ?
C02R C033 1.3880(4) . ?
C02U C02W 1.4729(4) . ?
C02U C03N 1.4002(4) . ?
C02V C032 1.3544(4) . ?
C02X C03C 1.3368(5) . ?
C02X C03E 1.3460(5) . ?
C02Y C03U 1.3554(6) . ?
C02Y C03V 1.4784(6) . ?
C02Z C03E 1.3876(4) . ?
C030 C03C 1.3876(4) . ?
C031 C037 1.3622(3) . ?
C033 C037 1.3482(4) . ?
C039 C03F 1.4010(4) . ?
C039 C1 1.3275(5) . ?
C03B C03J 1.4702(4) . ?
C03G C14 1.4803(4) . ?
C03H C03L 1.3848(4) . ?
C03J C03O 1.3661(5) . ?
C03K C03R 1.3668(5) . ?
C03K C8 1.3218(6) . ?
C03L C03M 1.3712(5) . ?
C03Q C03T 1.4413(5) . ?
C03S C14 1.2632(3) . ?
C03T C15 1.3021(5) . ?

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
O00O Co01 N01B 102.977(7) . . ?
O00S Co01 O00O 115.413(7) . . ?
O00S Co01 O013 121.166(6) . . ?
O00S Co01 N01B 96.521(7) . . ?
O013 Co01 O00O 119.619(6) . . ?
O013 Co01 N01B 90.306(7) . . ?
O00K Co02 O00T 119.147(6) . . ?
O00K Co02 O014 116.554(8) . . ?
O00K Co02 N01D 94.213(7) . . ?
O00T Co02 O014 120.134(5) . . ?
O00T Co02 N01D 103.960(7) . . ?
O014 Co02 N01D 91.987(7) . . ?
Ti05 Ti03 Ti04 59.842(3) . . ?
O00F Ti03 Ti04 38.604(4) . . ?
O00F Ti03 Ti05 38.748(5) . . ?
O00F Ti03 O00V 77.909(7) . . ?
O00F Ti03 O00X 77.929(6) . . ?
O00H Ti03 Ti04 124.905(5) . . ?
O00H Ti03 Ti05 81.849(6) . . ?
O00H Ti03 O00F 86.634(7) . . ?
O00H Ti03 O00R 93.310(6) . . ?
O00H Ti03 O00V 88.092(7) . . ?
O00H Ti03 O00X 164.515(5) . . ?
O00R Ti03 Ti04 81.609(6) . . ?
O00R Ti03 Ti05 126.211(4) . . ?
O00R Ti03 O00F 87.659(7) . . ?
O00R Ti03 O00V 165.400(5) . . ?
O00R Ti03 O00X 87.322(7) . . ?
O00V Ti03 Ti04 85.671(6) . . ?
O00V Ti03 Ti05 39.646(3) . . ?
O00X Ti03 Ti04 39.900(4) . . ?
O00X Ti03 Ti05 85.300(5) . . ?
O00X Ti03 O00V 87.504(7) . . ?
O019 Ti03 Ti04 141.863(6) . . ?
O019 Ti03 Ti05 136.291(6) . . ?
O019 Ti03 O00F 175.001(6) . . ?
O019 Ti03 O00H 93.230(7) . . ?
O019 Ti03 O00R 97.336(8) . . ?
O019 Ti03 O00V 97.093(8) . . ?
O019 Ti03 O00X 102.041(7) . . ?
Ti05 Ti04 Ti03 60.073(5) . . ?
O00F Ti04 Ti03 38.674(5) . . ?
O00F Ti04 Ti05 38.895(4) . . ?
O00F Ti04 O00Q 77.983(7) . . ?
O00F Ti04 O00X 77.736(6) . . ?
O00J Ti04 Ti03 81.521(6) . . ?
O00J Ti04 Ti05 125.768(5) . . ?
O00J Ti04 O00F 87.124(6) . . ?
O00J Ti04 O00Q 164.926(6) . . ?
O00J Ti04 O00X 87.698(7) . . ?
O00N Ti04 Ti03 125.850(6) . . ?
O00N Ti04 Ti05 81.794(5) . . ?
O00N Ti04 O00F 87.434(6) . . ?
O00N Ti04 O00J 93.668(8) . . ?
O00N Ti04 O00Q 88.037(7) . . ?
O00N Ti04 O00X 165.027(6) . . ?
O00Q Ti04 Ti03 85.342(6) . . ?
O00Q Ti04 Ti05 39.688(5) . . ?
O00Q Ti04 O00X 86.881(7) . . ?
O00X Ti04 Ti03 39.634(5) . . ?
O00X Ti04 Ti05 85.312(6) . . ?
O012 Ti04 Ti03 138.369(6) . . ?
O012 Ti04 Ti05 141.058(5) . . ?
O012 Ti04 O00F 176.944(6) . . ?
O012 Ti04 O00J 93.142(8) . . ?
O012 Ti04 O00N 95.586(7) . . ?
O012 Ti04 O00Q 101.606(7) . . ?
O012 Ti04 O00X 99.229(7) . . ?
Ti04 Ti05 Ti03 60.084(2) . . ?
O00F Ti05 Ti03 38.712(4) . . ?
O00F Ti05 Ti04 38.788(4) . . ?
O00F Ti05 O00I 87.014(6) . . ?
O00F Ti05 O00Q 77.678(6) . . ?
O00F Ti05 O00V 78.030(7) . . ?
O00I Ti05 Ti03 81.581(5) . . ?
O00I Ti05 Ti04 125.519(4) . . ?
O00I Ti05 O00Q 164.571(5) . . ?
O00I Ti05 O00V 87.306(6) . . ?
O00M Ti05 Ti03 125.513(5) . . ?
O00M Ti05 Ti04 81.535(5) . . ?
O00M Ti05 O00F 87.071(7) . . ?
O00M Ti05 O00I 93.241(7) . . ?
O00M Ti05 O00Q 87.943(6) . . ?
O00M Ti05 O00V 165.046(5) . . ?
O00Q Ti05 Ti03 85.213(6) . . ?
O00Q Ti05 Ti04 39.488(4) . . ?
O00Q Ti05 O00V 87.644(6) . . ?
O00V Ti05 Ti03 39.805(6) . . ?
O00V Ti05 Ti04 85.987(6) . . ?
O015 Ti05 Ti03 140.246(5) . . ?
O015 Ti05 Ti04 137.795(5) . . ?
O015 Ti05 O00F 176.116(7) . . ?
O015 Ti05 O00I 96.560(7) . . ?
O015 Ti05 O00M 94.225(8) . . ?
O015 Ti05 O00Q 98.695(7) . . ?
O015 Ti05 O00V 100.563(7) . . ?
Ti08 Ti06 Ti07 60.154(4) . . ?
O00G Ti06 Ti07 38.975(4) . . ?
O00G Ti06 Ti08 38.328(4) . . ?
O00G Ti06 O00U 77.870(6) . . ?
O00G Ti06 O016 77.082(6) . . ?
O00L Ti06 Ti07 81.924(6) . . ?
O00L Ti06 Ti08 124.927(6) . . ?
O00L Ti06 O00G 86.981(6) . . ?
O00L Ti06 O00U 88.580(7) . . ?
O00L Ti06 O00Z 92.585(7) . . ?
O00L Ti06 O016 164.023(6) . . ?
O00U Ti06 Ti07 39.481(6) . . ?
O00U Ti06 Ti08 85.628(6) . . ?
O00U Ti06 O016 86.995(7) . . ?
O00Z Ti06 Ti07 126.001(6) . . ?
O00Z Ti06 Ti08 81.487(5) . . ?
O00Z Ti06 O00G 87.302(6) . . ?
O00Z Ti06 O00U 165.049(6) . . ?
O00Z Ti06 O016 87.837(7) . . ?
O016 Ti06 Ti07 84.915(5) . . ?
O016 Ti06 Ti08 39.391(4) . . ?
O018 Ti06 Ti07 137.475(5) . . ?
O018 Ti06 Ti08 138.842(5) . . ?
O018 Ti06 O00G 174.913(6) . . ?
O018 Ti06 O00L 96.197(7) . . ?
O018 Ti06 O00U 98.193(7) . . ?
O018 Ti06 O00Z 96.499(8) . . ?
O018 Ti06 O016 99.625(7) . . ?
Ti06 Ti07 Ti08 59.879(4) . . ?
O00G Ti07 Ti06 38.701(5) . . ?
O00G Ti07 Ti08 38.208(5) . . ?
O00G Ti07 O00U 77.549(7) . . ?
O00G Ti07 O010 78.002(7) . . ?
O00U Ti07 Ti06 39.431(5) . . ?
O00U Ti07 Ti08 85.360(6) . . ?
O00U Ti07 O010 87.810(6) . . ?
O00Y Ti07 Ti06 80.952(6) . . ?
O00Y Ti07 Ti08 123.168(4) . . ?
O00Y Ti07 O00G 85.375(7) . . ?
O00Y Ti07 O00U 88.623(6) . . ?
O00Y Ti07 O010 163.377(5) . . ?
O010 Ti07 Ti06 86.008(6) . . ?
O010 Ti07 Ti08 40.322(4) . . ?
O011 Ti07 Ti06 126.315(5) . . ?
O011 Ti07 Ti08 81.197(6) . . ?
O011 Ti07 O00G 87.803(6) . . ?
O011 Ti07 O00U 165.044(5) . . ?
O011 Ti07 O00Y 93.244(6) . . ?
O011 Ti07 O010 86.180(6) . . ?
O017 Ti07 Ti06 138.720(7) . . ?
O017 Ti07 Ti08 143.778(6) . . ?
O017 Ti07 O00G 177.102(6) . . ?
O017 Ti07 O00U 100.108(8) . . ?
O017 Ti07 O00Y 92.894(7) . . ?
O017 Ti07 O010 103.716(7) . . ?
O017 Ti07 O011 94.621(8) . . ?
Ti06 Ti08 Ti07 59.967(2) . . ?
O00G Ti08 Ti06 38.608(4) . . ?
O00G Ti08 Ti07 38.760(4) . . ?
O00G Ti08 O010 77.972(7) . . ?
O00G Ti08 O016 77.774(6) . . ?
O00P Ti08 Ti06 81.276(5) . . ?
O00P Ti08 Ti07 125.361(6) . . ?
O00P Ti08 O00G 86.852(7) . . ?
O00P Ti08 O010 164.717(5) . . ?
O00P Ti08 O016 88.096(6) . . ?
O00W Ti08 Ti06 126.407(5) . . ?
O00W Ti08 Ti07 81.633(6) . . ?
O00W Ti08 O00G 87.988(6) . . ?
O00W Ti08 O00P 94.638(7) . . ?
O00W Ti08 O010 86.698(7) . . ?
O00W Ti08 O016 165.346(5) . . ?
O010 Ti08 Ti06 85.678(5) . . ?
O010 Ti08 Ti07 39.740(5) . . ?
O016 Ti08 Ti06 39.811(4) . . ?
O016 Ti08 Ti07 85.043(5) . . ?
O016 Ti08 O010 86.951(7) . . ?
O01C Ti08 Ti06 138.530(6) . . ?
O01C Ti08 Ti07 139.692(5) . . ?
O01C Ti08 O00G 176.367(7) . . ?
O01C Ti08 O00P 94.922(8) . . ?
O01C Ti08 O00W 95.018(7) . . ?
O01C Ti08 O010 100.132(8) . . ?
O01C Ti08 O016 99.093(7) . . ?
O00J P009 C01R 107.617(9) . . ?
O00K P009 O00J 111.737(9) . . ?
O00K P009 O00R 112.874(8) . . ?
O00K P009 C01R 106.075(9) . . ?
O00R P009 O00J 110.498(8) . . ?
O00R P009 C01R 107.722(9) . . ?
O00H P00A O00I 111.391(9) . . ?
O00H P00A C01K 105.746(8) . . ?
O00I P00A C01K 107.468(9) . . ?
O00T P00A O00H 112.017(8) . . ?
O00T P00A O00I 112.138(7) . . ?
O00T P00A C01K 107.694(10) . . ?
O00L P00B C01O 105.426(9) . . ?
O00O P00B O00L 112.468(8) . . ?
O00O P00B O00Y 111.370(8) . . ?
O00O P00B C01O 110.059(9) . . ?
O00Y P00B O00L 111.258(8) . . ?
O00Y P00B C01O 105.878(9) . . ?
O00P P00C C01N 108.366(8) . . ?
O00S P00C O00P 112.110(8) . . ?
O00S P00C O00Z 113.184(8) . . ?
O00S P00C C01N 106.933(10) . . ?
O00Z P00C O00P 110.022(8) . . ?
O00Z P00C C01N 105.876(9) . . ?
O00M P00D O00N 110.460(8) . . ?
O00M P00D C01Y 106.891(9) . . ?
O00N P00D C01Y 107.821(10) . . ?
O014 P00D O00M 111.634(8) . . ?
O014 P00D O00N 112.494(8) . . ?
O014 P00D C01Y 107.253(10) . . ?
O00W P00E C01P 106.591(9) . . ?
O011 P00E O00W 111.096(9) . . ?
O011 P00E C01P 107.674(9) . . ?
O013 P00E O00W 111.893(8) . . ?
O013 P00E O011 111.158(8) . . ?
O013 P00E C01P 108.187(10) . . ?
Ti03 O00F Ti05 102.540(8) . . ?
Ti04 O00F Ti03 102.722(7) . . ?
Ti04 O00F Ti05 102.318(7) . . ?
Ti06 O00G Ti07 102.324(7) . . ?
Ti08 O00G Ti06 103.064(6) . . ?
Ti08 O00G Ti07 103.032(7) . . ?
P00A O00H Ti03 127.923(8) . . ?
P00A O00I Ti05 126.770(8) . . ?
P009 O00J Ti04 126.447(8) . . ?
P009 O00K Co02 128.861(9) . . ?
P00B O00L Ti06 127.513(9) . . ?
P00D O00M Ti05 127.418(7) . . ?
P00D O00N Ti04 126.723(9) . . ?
P00B O00O Co01 123.453(8) . . ?
P00C O00P Ti08 126.914(8) . . ?
Ti04 O00Q Ti05 100.824(7) . . ?
C02G O00Q Ti04 132.275(13) . . ?
C02G O00Q Ti05 125.973(12) . . ?
P009 O00R Ti03 125.969(8) . . ?
P00C O00S Co01 126.453(9) . . ?
P00A O00T Co02 123.852(9) . . ?
Ti06 O00U Ti07 101.088(8) . . ?
C02U O00U Ti06 126.924(13) . . ?
C02U O00U Ti07 130.461(12) . . ?
Ti05 O00V Ti03 100.549(8) . . ?
C023 O00V Ti03 127.044(10) . . ?
C023 O00V Ti05 130.477(10) . . ?
P00E O00W Ti08 126.970(9) . . ?
Ti03 O00X Ti04 100.466(6) . . ?
C02M O00X Ti03 131.447(12) . . ?
C02M O00X Ti04 126.866(13) . . ?
P00B O00Y Ti07 128.575(7) . . ?
P00C O00Z Ti06 127.079(8) . . ?
Ti07 O010 Ti08 99.938(8) . . ?
C02Y O010 Ti07 129.342(12) . . ?
C02Y O010 Ti08 122.801(12) . . ?
P00E O011 Ti07 126.909(8) . . ?
C03L O012 Ti04 153.56(2) . . ?
P00E O013 Co01 127.675(9) . . ?
P00D O014 Co02 126.855(8) . . ?
C03J O015 Ti05 159.258(17) . . ?
Ti08 O016 Ti06 100.798(6) . . ?
C039 O016 Ti06 127.892(14) . . ?
C039 O016 Ti08 130.527(14) . . ?
C02H O017 Ti07 157.036(16) . . ?
C14 O018 Ti06 166.025(17) . . ?
C03K O019 Ti03 156.46(2) . . ?
C01G N01A C01J 114.458(17) . . ?
C01I N01B Co01 118.900(13) . . ?
C01V N01B Co01 123.693(13) . . ?
C01V N01B C01I 117.361(18) . . ?
C03T O01C Ti08 161.19(2) . . ?
C01Z N01D Co02 130.148(15) . . ?
C01Z N01D C02B 117.253(19) . . ?
C02B N01D Co02 112.599(15) . . ?
C01G N01E C01H 114.483(18) . . ?
C01H N01F C01J 116.419(18) . . ?
N01A C01G C01M 117.963(17) . . ?
N01E C01G N01A 126.107(19) . . ?
N01E C01G C01M 115.929(18) . . ?
N01E C01H C01Q 117.604(19) . . ?
N01F C01H N01E 124.300(19) . . ?
N01F C01H C01Q 118.085(19) . . ?
N01B C01I C01U 122.576(18) . . ?
N01A C01J C01S 118.297(18) . . ?
N01F C01J N01A 124.165(19) . . ?
N01F C01J C01S 117.535(18) . . ?
C026 C01K P00A 121.265(16) . . ?
C026 C01K C02N 117.88(2) . . ?
C02N C01K P00A 120.801(17) . . ?
C028 N01L C022 115.89(2) . . ?
C01U C01M C01G 119.892(16) . . ?
C029 C01M C01G 121.707(17) . . ?
C029 C01M C01U 118.359(19) . . ?
C020 C01N P00C 120.617(17) . . ?
C020 C01N C02C 118.428(18) . . ?
C02C C01N P00C 120.943(16) . . ?
C01T C01O P00B 122.317(13) . . ?
C01T C01O C024 118.366(18) . . ?
C024 C01O P00B 119.305(17) . . ?
C025 C01P P00E 120.904(14) . . ?
C025 C01P C02R 118.19(2) . . ?
C02R C01P P00E 120.793(17) . . ?
C021 C01Q C01H 122.74(2) . . ?
C021 C01Q C02K 117.57(2) . . ?
C02K C01Q C01H 119.64(2) . . ?
C02A C01R P009 122.213(18) . . ?
C02E C01R P009 119.862(14) . . ?
C02E C01R C02A 117.924(19) . . ?
C01W C01S C01J 123.10(2) . . ?
C01W C01S C01X 116.96(2) . . ?
C01X C01S C01J 119.916(19) . . ?
C01O C01T C027 120.681(18) . . ?
C01M C01U C01I 119.233(17) . . ?
N01B C01V C029 123.281(17) . . ?
C01S C01W C022 119.85(2) . . ?
C028 C01X C01S 119.16(2) . . ?
C02Z C01Y P00D 119.944(19) . . ?
C030 C01Y P00D 121.961(17) . . ?
C030 C01Y C02Z 118.10(2) . . ?
N01D C01Z C021 122.67(2) . . ?
C01N C020 C02L 121.11(2) . . ?
C01Q C021 C01Z 119.63(2) . . ?
N01L C022 C01W 123.57(2) . . ?
O00V C023 C02O 110.661(17) . . ?
O00V C023 C02Q 111.376(19) . . ?
C02Q C023 C02O 111.914(19) . . ?
C01O C024 C02J 121.13(2) . . ?
C01P C025 C031 121.710(19) . . ?
C01K C026 C02T 121.48(2) . . ?
C02F C027 C01T 119.81(2) . . ?
N01L C028 C01X 124.55(2) . . ?
C01M C029 C01V 119.091(18) . . ?
C032 C02A C01R 119.89(2) . . ?
N01D C02B C02K 123.92(2) . . ?
C02S C02C C01N 120.89(2) . . ?
C02L C02D C02S 119.97(2) . . ?
C01R C02E C02P 121.55(2) . . ?
C02J C02F C027 120.00(2) . . ?
O00Q C02G C038 109.754(16) . . ?
O00Q C02G C03D 110.16(2) . . ?
C03D C02G C038 114.11(2) . . ?
O017 C02H C036 112.07(2) . . ?
O017 C02H C03I 110.32(2) . . ?
C03I C02H C036 113.98(2) . . ?
C02T C02I C035 119.66(3) . . ?
C02F C02J C024 120.01(2) . . ?
C02B C02K C01Q 118.92(2) . . ?
C02D C02L C020 119.58(2) . . ?
O00X C02M C034 111.246(19) . . ?
O00X C02M C03A 110.55(2) . . ?
C03A C02M C034 112.255(18) . . ?
C01K C02N C035 119.68(2) . . ?
C02V C02P C02E 119.44(3) . . ?
C01P C02R C033 119.53(2) . . ?
C02C C02S C02D 119.97(2) . . ?
C02I C02T C026 119.99(2) . . ?
O00U C02U C02W 110.99(2) . . ?
C03N C02U O00U 113.60(2) . . ?
C03N C02U C02W 121.29(2) . . ?
C032 C02V C02P 119.38(2) . . ?
C03C C02X C03E 119.77(3) . . ?
O010 C02Y C03V 106.24(3) . . ?
C03U C02Y O010 116.82(3) . . ?
C03U C02Y C03V 101.71(4) . . ?
C01Y C02Z C03E 119.68(3) . . ?
C01Y C030 C03C 121.15(3) . . ?
C037 C031 C025 119.36(2) . . ?
C02V C032 C02A 121.80(2) . . ?
C037 C033 C02R 121.31(2) . . ?
C02I C035 C02N 121.27(2) . . ?
C033 C037 C031 119.89(3) . . ?
C03F C039 O016 114.20(2) . . ?
C1 C039 O016 115.14(2) . . ?
C1 C039 C03F 130.46(3) . . ?
C02X C03C C030 120.01(3) . . ?
C02X C03E C02Z 121.16(3) . . ?
O015 C03J C03B 111.57(3) . . ?
C03O C03J O015 119.10(3) . . ?
C03O C03J C03B 124.62(2) . . ?
C03R C03K O019 114.36(3) . . ?
C8 C03K O019 117.17(3) . . ?
C8 C03K C03R 123.26(4) . . ?
C03H C03L O012 116.31(3) . . ?
C03M C03L O012 116.04(3) . . ?
C03M C03L C03H 125.68(3) . . ?
O01C C03T C03Q 114.29(3) . . ?
C15 C03T O01C 118.83(4) . . ?
C15 C03T C03Q 125.79(4) . . ?
O018 C14 C03G 111.44(2) . . ?
C03S C14 O018 124.36(3) . . ?
C03S C14 C03G 124.19(3) . . ?

_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 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.678
####################################################################### 
# 
# 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-145
_database_code_depnum_ccdc_archive 'CCDC 2064345'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-09-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H92 Co2 N2 O32 P6 Ti6'
_chemical_formula_sum            'C40 H92 Co2 N2 O32 P6 Ti6'
_chemical_formula_weight         1704.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.545(2)
_cell_length_b                   13.3157(10)
_cell_length_c                   15.7163(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.365(5)
_cell_angle_gamma                90
_cell_volume                     7406.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5972
_cell_measurement_temperature    291.80(10)
_cell_measurement_theta_max      25.2780
_cell_measurement_theta_min      3.8140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16732
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.311
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.80(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -41.00   1.00   16.00    --  -11.92 -19.00-150.00   42
  2  ω    -19.00   9.00   1.00   16.00    --  -11.92 -99.00 120.00   28
  3  ω    -54.00  29.00   1.00   16.00    --   12.93 -57.00-180.00   83
  4  ω      1.00  27.00   1.00   16.00    --   12.93 -57.00 -60.00   26
  5  ω     34.00  86.00   1.00   16.00    --   12.93-178.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0176836000
_diffrn_orient_matrix_UB_12      -0.0115435000
_diffrn_orient_matrix_UB_13      -0.0225119000
_diffrn_orient_matrix_UB_21      -0.0003472000
_diffrn_orient_matrix_UB_22      -0.0465864000
_diffrn_orient_matrix_UB_23      0.0218112000
_diffrn_orient_matrix_UB_31      -0.0093857000
_diffrn_orient_matrix_UB_32      0.0230789000
_diffrn_orient_matrix_UB_33      0.0327543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4632
_reflns_number_total             6735
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.35
_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 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+17.1641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00S(H00S), C00T(H00T), C00V(H00V), C00X(H00X), C00Z(H00Z)
2.b Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00Q(H00C,H00D), C00R(H00E,H00F), C010(H01A,H01B)
2.c Idealised Me refined as rotating group:
 C00U(H00G,H00H,H00I), C00W(H00J,H00K,H00L), C00Y(H00M,H00N,H00O), C011(H01C,
 H01D,H01E), C012(H01F,H01G,H01H), C013(H01I,H01J,H01K), C11(H11A,H11B,H11C),
 C15(H15A,H15B,H15C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C)
;
_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
Co01 Co 0.56070(2) 0.24875(5) 0.43149(4) 0.0599(2) Uani 1 1 d . . . . .
Ti02 Ti 0.63788(3) 0.38643(7) 0.59987(6) 0.0633(3) Uani 1 1 d . . . . .
Ti03 Ti 0.65170(3) 0.15668(7) 0.58939(5) 0.0617(3) Uani 1 1 d . . . . .
Ti04 Ti 0.58726(3) 0.23815(7) 0.69079(5) 0.0644(3) Uani 1 1 d . . . . .
P005 P 0.64577(4) 0.28567(12) 0.42218(8) 0.0629(4) Uani 1 1 d . . . . .
P006 P 0.57042(5) 0.06833(11) 0.55384(8) 0.0710(4) Uani 1 1 d . . . . .
P007 P 0.54989(4) 0.40641(13) 0.57040(9) 0.0743(4) Uani 1 1 d . . . . .
O008 O 0.61037(9) 0.2575(2) 0.58025(18) 0.0510(7) Uani 1 1 d . . . . .
O009 O 0.60697(9) 0.2725(3) 0.37744(19) 0.0636(9) Uani 1 1 d . . . . .
O00A O 0.61321(10) 0.0559(2) 0.5518(2) 0.0689(9) Uani 1 1 d . . . . .
O00B O 0.66074(9) 0.1917(3) 0.47036(19) 0.0646(9) Uani 1 1 d . . . . .
O00C O 0.64948(9) 0.3789(3) 0.4796(2) 0.0666(9) Uani 1 1 d . . . . .
O00D O 0.63375(10) 0.1498(3) 0.70654(19) 0.0689(9) Uani 1 1 d . . . . .
N00E N 0.52312(11) 0.2458(3) 0.3185(2) 0.0576(10) Uani 1 1 d . . . . .
O00F O 0.53681(9) 0.3598(3) 0.4858(2) 0.0737(10) Uani 1 1 d . . . . .
O00G O 0.67923(9) 0.2842(3) 0.6255(2) 0.0670(9) Uani 1 1 d . . . . .
O00H O 0.54799(10) 0.3337(3) 0.6455(2) 0.0759(10) Uani 1 1 d . . . . .
O00I O 0.62163(10) 0.3563(3) 0.71590(19) 0.0680(9) Uani 1 1 d . . . . .
O00J O 0.55123(10) 0.1155(3) 0.47380(19) 0.0731(10) Uani 1 1 d . . . . .
O00K O 0.58889(10) 0.4543(3) 0.5717(2) 0.0736(10) Uani 1 1 d . . . . .
O00L O 0.56076(10) 0.1210(3) 0.6356(2) 0.0742(10) Uani 1 1 d . . . . .
O00M O 0.66306(11) 0.4975(3) 0.6268(2) 0.0842(11) Uani 1 1 d . . . . .
O00N O 0.69002(11) 0.0718(3) 0.6017(2) 0.0882(12) Uani 1 1 d . . . . .
O00O O 0.57083(12) 0.2229(3) 0.7912(2) 0.0891(12) Uani 1 1 d . . . . .
C00P C 0.5148(2) 0.3485(5) 0.2885(4) 0.110(2) Uani 1 1 d . . . . .
H00A H 0.5378 0.3799 0.2728 0.132 Uiso 1 1 calc R . . . .
H00B H 0.5055 0.3876 0.3343 0.132 Uiso 1 1 calc R . . . .
C00Q C 0.53905(17) 0.1920(7) 0.2496(3) 0.109(3) Uani 1 1 d . . . . .
H00C H 0.5427 0.1220 0.2654 0.130 Uiso 1 1 calc R . . . .
H00D H 0.5635 0.2202 0.2407 0.130 Uiso 1 1 calc R . . . .
C00R C 0.48714(17) 0.1993(7) 0.3334(4) 0.111(3) Uani 1 1 d . . . . .
H00E H 0.4749 0.2386 0.3749 0.134 Uiso 1 1 calc R . . . .
H00F H 0.4917 0.1325 0.3568 0.134 Uiso 1 1 calc R . . . .
C00S C 0.6440(2) 0.0825(7) 0.7765(4) 0.117(3) Uani 1 1 d . . . . .
H00S H 0.6288 0.1071 0.8210 0.141 Uiso 1 1 calc R . . . .
C00T C 0.6268(3) 0.4143(6) 0.7919(4) 0.111(2) Uani 1 1 d . . . . .
H00T H 0.6428 0.4676 0.7720 0.133 Uiso 1 1 calc R . . . .
C00U C 0.6293(3) -0.0186(7) 0.7605(6) 0.166(4) Uani 1 1 d . . . . .
H00G H 0.6027 -0.0152 0.7431 0.249 Uiso 1 1 calc GR . . . .
H00H H 0.6334 -0.0579 0.8117 0.249 Uiso 1 1 calc GR . . . .
H00I H 0.6421 -0.0494 0.7160 0.249 Uiso 1 1 calc GR . . . .
C00V C 0.5439(3) 0.2086(8) 0.8536(5) 0.147(3) Uani 1 1 d . . . . .
H00V H 0.5208 0.2445 0.8330 0.176 Uiso 1 1 calc R . . . .
C00W C 0.5957(3) 0.4697(8) 0.8041(7) 0.177(4) Uani 1 1 d . . . . .
H00J H 0.5913 0.5175 0.7585 0.265 Uiso 1 1 calc GR . . . .
H00K H 0.5996 0.5045 0.8577 0.265 Uiso 1 1 calc GR . . . .
H00L H 0.5742 0.4261 0.8046 0.265 Uiso 1 1 calc GR . . . .
C00X C 0.6749(3) 0.5979(6) 0.6383(8) 0.159(4) Uani 1 1 d . . . . .
H00X H 0.6811 0.5965 0.7004 0.191 Uiso 1 1 calc R . . . .
C00Y C 0.5346(3) 0.1028(9) 0.8575(6) 0.176(5) Uani 1 1 d . . . . .
H00M H 0.5214 0.0823 0.8043 0.265 Uiso 1 1 calc GR . . . .
H00N H 0.5189 0.0915 0.9031 0.265 Uiso 1 1 calc GR . . . .
H00O H 0.5575 0.0643 0.8678 0.265 Uiso 1 1 calc GR . . . .
C00Z C 0.7152(3) -0.0009(10) 0.5758(10) 0.207(6) Uani 1 1 d . . . . .
H00Z H 0.7176 0.0237 0.5178 0.248 Uiso 1 1 calc R . . . .
C010 C 0.7224(3) 0.3058(8) 0.6162(10) 0.231(8) Uani 1 1 d . . . . .
H01A H 0.7337 0.2512 0.5867 0.277 Uiso 1 1 calc R . . . .
H01B H 0.7254 0.3677 0.5851 0.277 Uiso 1 1 calc R . . . .
C011 C 0.6425(3) 0.6674(7) 0.6353(8) 0.186(5) Uani 1 1 d . . . . .
H01C H 0.6297 0.6678 0.5787 0.280 Uiso 1 1 calc GR . . . .
H01D H 0.6513 0.7339 0.6500 0.280 Uiso 1 1 calc GR . . . .
H01E H 0.6253 0.6457 0.6753 0.280 Uiso 1 1 calc GR . . . .
C012 C 0.7078(3) 0.6244(9) 0.6166(11) 0.250(8) Uani 1 1 d . . . . .
H01F H 0.7269 0.5826 0.6455 0.374 Uiso 1 1 calc GR . . . .
H01G H 0.7125 0.6933 0.6323 0.374 Uiso 1 1 calc GR . . . .
H01H H 0.7082 0.6171 0.5559 0.374 Uiso 1 1 calc GR . . . .
C013 C 0.6482(4) 0.3843(12) 0.8566(6) 0.253(8) Uani 1 1 d . . . . .
H01I H 0.6447 0.3136 0.8644 0.380 Uiso 1 1 calc GR . . . .
H01J H 0.6421 0.4197 0.9067 0.380 Uiso 1 1 calc GR . . . .
H01K H 0.6741 0.3971 0.8473 0.380 Uiso 1 1 calc GR . . . .
C11 C 0.7527(3) 0.0127(11) 0.6101(9) 0.236(7) Uani 1 1 d . . . . .
H11A H 0.7535 0.0609 0.6557 0.354 Uiso 1 1 calc GR . . . .
H11B H 0.7675 0.0366 0.5663 0.354 Uiso 1 1 calc GR . . . .
H11C H 0.7627 -0.0501 0.6319 0.354 Uiso 1 1 calc GR . . . .
C15 C 0.7002(4) -0.0879(8) 0.5566(12) 0.261(8) Uani 1 1 d . . . . .
H15A H 0.6891 -0.1145 0.6053 0.391 Uiso 1 1 calc GR . . . .
H15B H 0.7193 -0.1330 0.5404 0.391 Uiso 1 1 calc GR . . . .
H15C H 0.6809 -0.0805 0.5099 0.391 Uiso 1 1 calc GR . . . .
C5 C 0.5571(4) 0.2506(10) 0.9338(6) 0.236(8) Uani 1 1 d . . . . .
H5A H 0.5822 0.2266 0.9505 0.353 Uiso 1 1 calc GR . . . .
H5B H 0.5406 0.2311 0.9759 0.353 Uiso 1 1 calc GR . . . .
H5C H 0.5575 0.3225 0.9293 0.353 Uiso 1 1 calc GR . . . .
C12 C 0.6806(5) 0.0923(12) 0.8146(9) 0.311(11) Uani 1 1 d . . . . .
H12A H 0.6979 0.0632 0.7783 0.466 Uiso 1 1 calc GR . . . .
H12B H 0.6827 0.0583 0.8687 0.466 Uiso 1 1 calc GR . . . .
H12C H 0.6864 0.1622 0.8232 0.466 Uiso 1 1 calc GR . . . .
C14 C 0.7375(4) 0.3134(14) 0.6947(13) 0.328(12) Uani 1 1 d . . . . .
H14A H 0.7208 0.3496 0.7281 0.492 Uiso 1 1 calc GR . . . .
H14B H 0.7611 0.3486 0.6955 0.492 Uiso 1 1 calc GR . . . .
H14C H 0.7419 0.2474 0.7184 0.492 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O009 1.946(3) . ?
Co01 N00E 2.121(4) . ?
Co01 O00F 1.942(4) . ?
Co01 O00J 1.935(4) . ?
Ti02 Ti03 3.1053(13) . ?
Ti02 Ti04 3.1080(13) . ?
Ti02 O008 1.985(3) . ?
Ti02 O00C 1.975(3) . ?
Ti02 O00G 2.016(3) . ?
Ti02 O00I 2.004(3) . ?
Ti02 O00K 1.976(4) . ?
Ti02 O00M 1.759(4) . ?
Ti03 Ti04 3.1060(13) . ?
Ti03 O008 1.986(3) . ?
Ti03 O00A 1.968(3) . ?
Ti03 O00B 1.983(3) . ?
Ti03 O00D 2.006(3) . ?
Ti03 O00G 2.015(3) . ?
Ti03 O00N 1.767(4) . ?
Ti04 O008 2.007(3) . ?
Ti04 O00D 2.025(4) . ?
Ti04 O00H 1.972(4) . ?
Ti04 O00I 2.008(3) . ?
Ti04 O00L 1.980(4) . ?
Ti04 O00O 1.745(3) . ?
P005 O009 1.498(3) . ?
P005 O00B 1.532(4) . ?
P005 O00C 1.533(4) . ?
P006 O00A 1.533(4) . ?
P006 O00J 1.511(3) . ?
P006 O00L 1.531(4) . ?
P007 O00F 1.501(3) . ?
P007 O00H 1.533(4) . ?
P007 O00K 1.525(4) . ?
O00D C00S 1.439(7) . ?
N00E C00P 1.468(7) . ?
N00E C00Q 1.456(6) . ?
N00E C00R 1.460(7) . ?
O00G C010 1.580(12) . ?
O00I C00T 1.421(7) . ?
O00M C00X 1.409(9) . ?
O00N C00Z 1.403(10) . ?
O00O C00V 1.445(9) . ?
C00P C00P 1.526(10) 2_655 ?
C00Q C00R 1.533(7) 2_655 ?
C00R C00Q 1.533(7) 2_655 ?
C00S C00U 1.458(11) . ?
C00S C12 1.384(14) . ?
C00T C00W 1.357(11) . ?
C00T C013 1.276(11) . ?
C00V C00Y 1.451(12) . ?
C00V C5 1.417(12) . ?
C00X C011 1.477(13) . ?
C00X C012 1.296(13) . ?
C00Z C11 1.403(14) . ?
C00Z C15 1.299(14) . ?
C010 C14 1.303(18) . ?

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
O009 Co01 N00E 97.43(13) . . ?
O00F Co01 O009 119.36(16) . . ?
O00F Co01 N00E 96.61(14) . . ?
O00J Co01 O009 118.71(15) . . ?
O00J Co01 N00E 98.91(15) . . ?
O00J Co01 O00F 116.70(16) . . ?
Ti03 Ti02 Ti04 59.99(3) . . ?
O008 Ti02 Ti03 38.56(9) . . ?
O008 Ti02 Ti04 39.12(9) . . ?
O008 Ti02 O00G 77.67(13) . . ?
O008 Ti02 O00I 77.78(13) . . ?
O00C Ti02 Ti03 81.43(10) . . ?
O00C Ti02 Ti04 126.12(10) . . ?
O00C Ti02 O008 87.21(13) . . ?
O00C Ti02 O00G 86.77(14) . . ?
O00C Ti02 O00I 164.69(14) . . ?
O00C Ti02 O00K 93.85(14) . . ?
O00G Ti02 Ti03 39.59(9) . . ?
O00G Ti02 Ti04 85.51(10) . . ?
O00I Ti02 Ti03 84.92(10) . . ?
O00I Ti02 Ti04 39.28(9) . . ?
O00I Ti02 O00G 87.11(14) . . ?
O00K Ti02 Ti03 125.42(11) . . ?
O00K Ti02 Ti04 81.82(11) . . ?
O00K Ti02 O008 87.12(14) . . ?
O00K Ti02 O00G 164.74(15) . . ?
O00K Ti02 O00I 88.44(15) . . ?
O00M Ti02 Ti03 139.59(14) . . ?
O00M Ti02 Ti04 136.61(13) . . ?
O00M Ti02 O008 174.93(15) . . ?
O00M Ti02 O00C 97.23(16) . . ?
O00M Ti02 O00G 100.06(16) . . ?
O00M Ti02 O00I 97.64(16) . . ?
O00M Ti02 O00K 95.00(17) . . ?
Ti02 Ti03 Ti04 60.05(3) . . ?
O008 Ti03 Ti02 38.55(9) . . ?
O008 Ti03 Ti04 39.17(8) . . ?
O008 Ti03 O00D 78.51(13) . . ?
O008 Ti03 O00G 77.71(13) . . ?
O00A Ti03 Ti02 125.38(11) . . ?
O00A Ti03 Ti04 82.35(11) . . ?
O00A Ti03 O008 87.17(14) . . ?
O00A Ti03 O00B 92.66(14) . . ?
O00A Ti03 O00D 88.41(14) . . ?
O00A Ti03 O00G 164.87(15) . . ?
O00B Ti03 Ti02 81.89(11) . . ?
O00B Ti03 Ti04 126.46(10) . . ?
O00B Ti03 O008 87.53(13) . . ?
O00B Ti03 O00D 165.93(15) . . ?
O00B Ti03 O00G 87.18(14) . . ?
O00D Ti03 Ti02 86.05(11) . . ?
O00D Ti03 Ti04 39.83(10) . . ?
O00D Ti03 O00G 88.16(14) . . ?
O00G Ti03 Ti02 39.63(10) . . ?
O00G Ti03 Ti04 85.59(10) . . ?
O00N Ti03 Ti02 138.49(15) . . ?
O00N Ti03 Ti04 139.95(13) . . ?
O00N Ti03 O008 176.64(17) . . ?
O00N Ti03 O00A 95.94(18) . . ?
O00N Ti03 O00B 93.57(16) . . ?
O00N Ti03 O00D 100.28(16) . . ?
O00N Ti03 O00G 99.17(17) . . ?
Ti03 Ti04 Ti02 59.96(3) . . ?
O008 Ti04 Ti02 38.62(8) . . ?
O008 Ti04 Ti03 38.68(9) . . ?
O008 Ti04 O00D 77.59(13) . . ?
O008 Ti04 O00I 77.21(12) . . ?
O00D Ti04 Ti02 85.67(10) . . ?
O00D Ti04 Ti03 39.39(9) . . ?
O00H Ti04 Ti02 81.08(11) . . ?
O00H Ti04 Ti03 124.84(10) . . ?
O00H Ti04 O008 86.44(13) . . ?
O00H Ti04 O00D 163.99(14) . . ?
O00H Ti04 O00I 87.87(15) . . ?
O00H Ti04 O00L 93.34(16) . . ?
O00I Ti04 Ti02 39.19(9) . . ?
O00I Ti04 Ti03 84.84(10) . . ?
O00I Ti04 O00D 87.52(15) . . ?
O00L Ti04 Ti02 124.85(10) . . ?
O00L Ti04 Ti03 81.01(11) . . ?
O00L Ti04 O008 86.49(13) . . ?
O00L Ti04 O00D 86.84(15) . . ?
O00L Ti04 O00I 163.55(14) . . ?
O00O Ti04 Ti02 138.32(14) . . ?
O00O Ti04 Ti03 138.48(15) . . ?
O00O Ti04 O008 175.31(17) . . ?
O00O Ti04 O00D 99.22(17) . . ?
O00O Ti04 O00H 96.66(18) . . ?
O00O Ti04 O00I 99.34(16) . . ?
O00O Ti04 O00L 96.81(17) . . ?
O009 P005 O00B 113.5(2) . . ?
O009 P005 O00C 113.3(2) . . ?
O00B P005 O00C 111.33(19) . . ?
O00J P006 O00A 113.5(2) . . ?
O00J P006 O00L 112.9(2) . . ?
O00L P006 O00A 111.6(2) . . ?
O00F P007 O00H 112.8(2) . . ?
O00F P007 O00K 113.0(2) . . ?
O00K P007 O00H 111.1(2) . . ?
Ti02 O008 Ti03 102.89(14) . . ?
Ti02 O008 Ti04 102.26(13) . . ?
Ti03 O008 Ti04 102.15(13) . . ?
P005 O009 Co01 126.33(19) . . ?
P006 O00A Ti03 125.7(2) . . ?
P005 O00B Ti03 125.4(2) . . ?
P005 O00C Ti02 126.19(19) . . ?
Ti03 O00D Ti04 100.78(13) . . ?
C00S O00D Ti03 130.5(4) . . ?
C00S O00D Ti04 127.0(4) . . ?
C00P N00E Co01 110.1(3) . . ?
C00Q N00E Co01 111.9(3) . . ?
C00Q N00E C00P 107.5(5) . . ?
C00Q N00E C00R 108.5(5) . . ?
C00R N00E Co01 111.5(3) . . ?
C00R N00E C00P 107.1(5) . . ?
P007 O00F Co01 126.3(2) . . ?
Ti03 O00G Ti02 100.77(14) . . ?
C010 O00G Ti02 123.6(5) . . ?
C010 O00G Ti03 125.3(5) . . ?
P007 O00H Ti04 127.2(2) . . ?
Ti02 O00I Ti04 101.53(13) . . ?
C00T O00I Ti02 129.1(4) . . ?
C00T O00I Ti04 128.3(4) . . ?
P006 O00J Co01 126.0(2) . . ?
P007 O00K Ti02 126.4(2) . . ?
P006 O00L Ti04 126.4(2) . . ?
C00X O00M Ti02 165.5(6) . . ?
C00Z O00N Ti03 156.2(6) . . ?
C00V O00O Ti04 158.1(5) . . ?
N00E C00P C00P 111.0(3) . 2_655 ?
N00E C00Q C00R 110.7(5) . 2_655 ?
N00E C00R C00Q 111.2(4) . 2_655 ?
O00D C00S C00U 112.4(6) . . ?
C12 C00S O00D 115.7(9) . . ?
C12 C00S C00U 118.0(10) . . ?
C00W C00T O00I 111.8(7) . . ?
C013 C00T O00I 121.3(9) . . ?
C013 C00T C00W 119.5(9) . . ?
O00O C00V C00Y 108.9(8) . . ?
C5 C00V O00O 111.5(9) . . ?
C5 C00V C00Y 113.8(9) . . ?
O00M C00X C011 111.5(9) . . ?
C012 C00X O00M 119.4(10) . . ?
C012 C00X C011 122.8(10) . . ?
C11 C00Z O00N 114.1(10) . . ?
C15 C00Z O00N 115.1(12) . . ?
C15 C00Z C11 124.0(12) . . ?
C14 C010 O00G 104.3(14) . . ?

_olex2_date_sample_data_collection 2017-09-25
_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 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.788
####################################################################### 
# 
# 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-141
_database_code_depnum_ccdc_archive 'CCDC 2064338'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2019-12-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C99 H135 Co2 N7 O32 P6 Ti6'
_chemical_formula_sum            'C99 H135 Co2 N7 O32 P6 Ti6'
_chemical_formula_weight         2526.70
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2866(3)
_cell_length_b                   18.7055(4)
_cell_length_c                   25.4087(6)
_cell_angle_alpha                69.908(2)
_cell_angle_beta                 76.318(2)
_cell_angle_gamma                83.913(2)
_cell_volume                     5760.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10897
_cell_measurement_temperature    100.00(18)
_cell_measurement_theta_max      71.0940
_cell_measurement_theta_min      3.4920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.993
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2621
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35105
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        64.995
_diffrn_reflns_theta_max         64.995
_diffrn_reflns_theta_min         3.425
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  39.25   0.75    0.75    --   40.91  57.00 -90.00   35
  2  ω     89.00 114.50   0.75    0.75    --   40.91  57.00 -90.00   34
  3  ω     71.00 163.25   0.75    5.00    --  101.76  30.00-150.00  123
  4  ω    103.50 129.00   0.75    5.00    --  101.76 -45.00 -90.00   34
  5  ω     82.00 108.25   0.75    5.00    --  101.76 -94.00-180.00   35
  6  ω     32.00  81.50   0.75    5.00    --  101.76 -45.00 -90.00   66
  7  ω     23.00  69.50   0.75    5.00    --  101.76 -94.00  30.00   62
  8  ω     32.00 119.00   0.75    5.00    --  101.76-125.00 120.00  116
  9  ω     39.00  95.25   0.75    5.00    --  101.76 -45.00 150.00   75
 10  ω     75.00 155.25   0.75    5.00    --  101.76  45.00 120.00  107
 11  ω     96.00 124.50   0.75    5.00    --  101.76 125.00 120.00   38
 12  ω    147.00 176.25   0.75    5.00    --  101.76 125.00 120.00   39
 13  ω    101.00 136.25   0.75    5.00    --  101.76 125.00 -90.00   47
 14  ω     71.00 174.50   0.75    5.00    --  101.76  61.00  60.00  138
 15  ω     31.00 104.50   0.75    5.00    --  101.76 -77.00 120.00   98
 16  ω     18.00 107.25   0.75    5.00    --  101.76 -94.00 -90.00  119
 17  ω    -59.00  32.50   0.75    0.75    --  -40.91  57.00  30.00  122
 18  ω    -75.00 -30.00   0.75    0.75    --  -40.91  77.00 150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0963965000
_diffrn_orient_matrix_UB_12      0.0223449000
_diffrn_orient_matrix_UB_13      0.0140115000
_diffrn_orient_matrix_UB_21      -0.0453196000
_diffrn_orient_matrix_UB_22      -0.0369906000
_diffrn_orient_matrix_UB_23      0.0645573000
_diffrn_orient_matrix_UB_31      0.0538982000
_diffrn_orient_matrix_UB_32      -0.0763454000
_diffrn_orient_matrix_UB_33      -0.0021452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14016
_reflns_number_total             18362
_reflns_odcompleteness_completeness 93.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.447
_refine_diff_density_min         -3.644
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1400
_refine_ls_number_reflns         18362
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      1.888
_refine_ls_shift/su_max          0.145
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1460P)²+7.9730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2452
_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. Restrained distances
 C7-C8 = C8-C9 = C9-C10 = C10-C11 = C11-C12 = C12-C7
 1.38 with sigma of 0.01
 C1-C2 = C2-C3 = C3-C4 = C4-C5 = C6-C6
 1.38 with sigma of 0.01
 C1B-C2B = C2B-C3B = C3B-C4B = C4B-C5B = C6B-C6B
 1.38 with sigma of 0.01
 C67-N6 = N6-C65 = C65-N7 = N7-C66
 1.38 with sigma of 0.01
 C19-C20
 1.5 with sigma of 0.01
 C21-C20
 1.5 with sigma of 0.01
 C19-C21
 2.8 with sigma of 0.01
 C33-C32
 1.5 with sigma of 0.02
3. Restrained planarity
 C7, C8, C9, C10, C11, C12
 with sigma of 0.001
 C1, C2, C3, C4, C5, C6
 with sigma of 0.001
 C1B, C2B, C3B, C4B, C5B, C6B
 with sigma of 0.001
 C66, C67, N6, C65, N7, C66
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C20 \\sim C19 \\sim C21: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
O28 \\sim C20: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
O31 \\sim C42: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.002
O32 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.002
C22: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(C32) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(O32) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.02
Uanis(O28) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O22) = Uanis(Ti3) = Uanis(O29) = Uanis(O28)
Uanis(O28) = Uanis(C21) = Uanis(C20) = Uanis(C19)
Uanis(C22) = Uanis(C23) = Uanis(O33)
5. Others
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C6B)=
 Sof(H6B)=Sof(C5B)=Sof(H5B)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C29(H29), C32(H32), C35(H35), C42(H42), C90(H90),
 C93(H93), C96(H96), C99(H99), C102(H102), C105(H105)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C50(H50),
  C51(H51), C52(H52), C53(H53), C56(H56), C57(H57), C59(H59), C60(H60),
 C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70),
  C71(H71), C74(H74), C75(H75), C77(H77), C79(H79), C80(H80), C81(H81),
 C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C88(H88), C2(H2), C3(H3),
 C4(H4), C5(H5), C6(H6), C2B(H2B), C3B(H3B), C4B(H4B), C6B(H6B), C5B(H5B),
 C0AA(H0AA), C1AA(H1AA)
6.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C92(H92A,H92B,
 H92C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C97(H97A,H97B,H97C), C98(H98A,
 H98B,H98C), C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C103(H10G,H10H,H10I),
 C104(H10J,H10K,H10L), C106(H10M,H10N,H10O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35401(4) -0.19897(3) 0.68412(2) 0.01840(11) Uani 1 1 d . . . . .
Co2 Co 0.31854(5) 0.75120(3) 0.30580(2) 0.02642(14) Uani 1 1 d . . . . .
Ti1 Ti 0.15061(5) 0.76959(3) 0.18795(2) 0.02989(15) Uani 1 1 d . . . . .
Ti2 Ti 0.25004(5) 0.92232(3) 0.16730(2) 0.02857(15) Uani 1 1 d . . . . .
Ti3 Ti 0.05544(6) 0.86735(4) 0.26602(3) 0.03849(13) Uani 1 1 d . . . . .
Ti4 Ti 0.31100(4) -0.41847(3) 0.79433(2) 0.01868(12) Uani 1 1 d . . . . .
Ti5 Ti 0.21576(4) -0.29862(3) 0.85250(2) 0.02312(13) Uani 1 1 d . . . . .
Ti6 Ti 0.45418(4) -0.32834(3) 0.82934(2) 0.02156(13) Uani 1 1 d . . . . .
P1 P 0.10133(8) 0.69198(5) 0.32258(4) 0.0329(2) Uani 1 1 d . . . . .
P2 P 0.25137(8) 0.91889(4) 0.29166(3) 0.0294(2) Uani 1 1 d . . . . .
P3 P 0.39001(7) 0.77474(5) 0.17535(3) 0.0281(2) Uani 1 1 d . . . . .
P4 P 0.36265(6) -0.16040(4) 0.79367(3) 0.02371(18) Uani 1 1 d . . . . .
P5 P 0.15505(6) -0.29325(4) 0.73891(3) 0.01870(17) Uani 1 1 d . . . . .
P6 P 0.50619(6) -0.33766(4) 0.70383(3) 0.01855(17) Uani 1 1 d . . . . .
O50 O 0.29296(18) -0.51296(13) 0.79922(10) 0.0258(6) Uani 1 1 d . . . . .
O1 O 0.21827(16) -0.23284(12) 0.68897(9) 0.0206(5) Uani 1 1 d . . . . .
O2 O 0.13049(17) -0.27274(12) 0.79492(9) 0.0236(5) Uani 1 1 d . . . . .
O3 O 0.20417(16) -0.37344(12) 0.74911(8) 0.0202(5) Uani 1 1 d . . . . .
O4 O 0.25780(18) -0.19369(13) 0.83095(9) 0.0276(6) Uani 1 1 d . . . . .
O5 O 0.45279(18) -0.21671(13) 0.81118(9) 0.0262(5) Uani 1 1 d . . . . .
O6 O 0.36742(18) -0.13669(12) 0.72987(9) 0.0256(6) Uani 1 1 d . . . . .
O7 O 0.47330(16) -0.26243(11) 0.66407(8) 0.0185(5) Uani 1 1 d . . . . .
O8 O 0.42341(16) -0.39863(12) 0.72600(9) 0.0215(5) Uani 1 1 d . . . . .
O9 O 0.54134(16) -0.32741(12) 0.75429(9) 0.0216(5) Uani 1 1 d . . . . .
O10 O 0.33275(16) -0.31355(12) 0.79257(8) 0.0194(5) Uani 1 1 d . . . . .
O11 O 0.20499(17) -0.40954(13) 0.86412(9) 0.0249(5) Uani 1 1 d . . . . .
O14 O 0.1122(2) -0.29436(15) 0.91059(10) 0.0328(6) Uani 1 1 d . . . . .
O15 O 0.33402(18) -0.32953(14) 0.89594(9) 0.0284(6) Uani 1 1 d . . . . .
O16 O 0.56363(18) -0.34759(14) 0.86121(10) 0.0306(6) Uani 1 1 d . . . . .
O17 O 0.41752(17) -0.43664(13) 0.84221(9) 0.0249(6) Uani 1 1 d . . . . .
O18 O 0.1192(2) 0.68583(13) 0.26234(10) 0.0320(6) Uani 1 1 d . . . . .
O19 O 0.0413(2) 0.76561(14) 0.32617(11) 0.0375(7) Uani 1 1 d . . . . .
O20 O 0.2014(2) 0.68226(14) 0.34367(10) 0.0363(7) Uani 1 1 d . . . . .
O21 O 0.3118(2) 0.84809(13) 0.31983(10) 0.0350(7) Uani 1 1 d . . . . .
O22 O 0.1339(2) 0.90491(15) 0.30764(11) 0.03849(13) Uani 1 1 d . . . . .
O23 O 0.2921(2) 0.95103(12) 0.22634(9) 0.0295(6) Uani 1 1 d . . . . .
O24 O 0.4097(2) 0.74513(13) 0.23538(10) 0.0312(6) Uani 1 1 d . . . . .
O25 O 0.2982(2) 0.73726(13) 0.16906(9) 0.0302(6) Uani 1 1 d . . . . .
O26 O 0.3772(2) 0.86239(13) 0.15298(9) 0.0294(6) Uani 1 1 d . . . . .
O27 O 0.19146(19) 0.82902(12) 0.23019(9) 0.0273(6) Uani 1 1 d . . . . .
O28 O -0.0644(2) 0.90601(15) 0.29020(12) 0.03849(13) Uani 1 1 d . U . . .
O29 O 0.0134(2) 0.81944(15) 0.21471(12) 0.03849(13) Uani 1 1 d . . . . .
O30 O 0.1862(2) 0.86993(14) 0.12534(10) 0.0351(6) Uani 1 1 d . . . . .
O31 O 0.2929(2) 1.00504(17) 0.10877(13) 0.0456(5) Uani 1 1 d . U . . .
O32 O 0.1057(2) 0.71682(15) 0.15149(11) 0.0381(4) Uani 1 1 d . U . . .
O33 O 0.1051(3) 0.95702(18) 0.19584(14) 0.0511(4) Uani 1 1 d . . . . .
N1 N 0.4184(3) 0.68927(15) 0.35701(12) 0.0292(7) Uani 1 1 d . . . . .
N2 N 0.5080(2) 0.58818(15) 0.39806(11) 0.0248(7) Uani 1 1 d . . . . .
N3 N 0.6375(2) 0.28248(14) 0.48895(11) 0.0219(6) Uani 1 1 d . . . . .
N4 N 0.4137(2) 0.01408(14) 0.56097(11) 0.0209(6) Uani 1 1 d . . . . .
N5 N 0.3665(2) -0.10449(15) 0.61186(11) 0.0214(6) Uani 1 1 d . . . . .
N6 N 1.05413(6) 0.20241(2) 0.50007(6) 0.0450(9) Uani 1 1 d D . . . .
N7 N 1.20019(11) 0.17533(3) 0.52882(10) 0.092(2) Uani 1 1 d D . . . .
C7 C 0.50595(17) 0.75095(2) 0.12956(2) 0.0385(10) Uani 1 1 d D U . . .
C8 C 0.60227(13) 0.75957(2) 0.13852(2) 0.0475(11) Uani 1 1 d D U . . .
H8 H 0.6054 0.7748 0.1693 0.057 Uiso 1 1 calc R . . . .
C9 C 0.69366(18) 0.74645(2) 0.10345(2) 0.0625(15) Uani 1 1 d D U . . .
H9 H 0.7573 0.7527 0.1104 0.075 Uiso 1 1 calc R . . . .
C10 C 0.6888(3) 0.72411(3) 0.05817(5) 0.0632(15) Uani 1 1 d D U . . .
H10 H 0.7497 0.7151 0.0341 0.076 Uiso 1 1 calc R . . . .
C11 C 0.5950(3) 0.71495(3) 0.04789(5) 0.0601(13) Uani 1 1 d D U . . .
H11 H 0.5926 0.6997 0.0170 0.072 Uiso 1 1 calc R . . . .
C12 C 0.5032(3) 0.72842(3) 0.08372(5) 0.0508(11) Uani 1 1 d D U . . .
H12 H 0.4398 0.7221 0.0766 0.061 Uiso 1 1 calc R . . . .
C13 C 0.2704(3) 0.99093(19) 0.31991(14) 0.0310(8) Uani 1 1 d . . . . .
C14 C 0.2283(3) 0.9810(2) 0.37820(15) 0.0380(9) Uani 1 1 d . . . . .
H14 H 0.1884 0.9390 0.4010 0.046 Uiso 1 1 calc R . . . .
C15 C 0.2468(3) 1.0342(2) 0.40130(15) 0.0403(9) Uani 1 1 d . . . . .
H15 H 0.2175 1.0282 0.4396 0.048 Uiso 1 1 calc R . . . .
C16 C 0.3087(3) 1.0964(2) 0.36822(16) 0.0391(9) Uani 1 1 d . . . . .
H16 H 0.3219 1.1312 0.3844 0.047 Uiso 1 1 calc R . . . .
C17 C 0.3504(3) 1.1059(2) 0.31075(16) 0.0354(9) Uani 1 1 d . . . . .
H17 H 0.3923 1.1470 0.2884 0.042 Uiso 1 1 calc R . . . .
C18 C 0.3299(3) 1.05430(19) 0.28665(16) 0.0333(9) Uani 1 1 d . . . . .
H18 H 0.3562 1.0621 0.2478 0.040 Uiso 1 1 calc R . . . .
C19 C -0.2295(2) 0.9324(2) 0.31252(15) 0.03849(13) Uani 1 1 d D U . . .
H19A H -0.2835 0.9662 0.3234 0.058 Uiso 1 1 calc GR . . . .
H19B H -0.2517 0.8808 0.3307 0.058 Uiso 1 1 calc GR . . . .
H19C H -0.2147 0.9443 0.2716 0.058 Uiso 1 1 calc GR . . . .
C20 C -0.1305(3) 0.94186(18) 0.33159(16) 0.03849(13) Uani 1 1 d D U . . .
H20 H -0.1328 0.9073 0.3709 0.046 Uiso 1 1 calc R . . . .
C21 C -0.0891(3) 1.01968(17) 0.32502(16) 0.03849(13) Uani 1 1 d D U . . .
H21A H -0.0546 1.0436 0.2859 0.058 Uiso 1 1 calc GR . . . .
H21B H -0.0412 1.0118 0.3496 0.058 Uiso 1 1 calc GR . . . .
H21C H -0.1460 1.0518 0.3355 0.058 Uiso 1 1 calc GR . . . .
C22 C 0.0587(4) 1.0526(3) 0.1156(2) 0.0511(4) Uani 1 1 d . U . . .
H22A H 0.1203 1.0796 0.0929 0.077 Uiso 1 1 calc GR . . . .
H22B H -0.0011 1.0841 0.1071 0.077 Uiso 1 1 calc GR . . . .
H22C H 0.0571 1.0068 0.1068 0.077 Uiso 1 1 calc GR . . . .
C23 C 0.0585(4) 1.0322(3) 0.1795(2) 0.0511(4) Uani 1 1 d . U . . .
H23 H -0.0137 1.0292 0.2007 0.061 Uiso 1 1 calc R . . . .
C24 C 0.1119(6) 1.0871(5) 0.1946(4) 0.0916(10) Uani 1 1 d . U . . .
H24A H 0.1851 1.0757 0.1886 0.137 Uiso 1 1 calc GR . . . .
H24B H 0.0852 1.0826 0.2341 0.137 Uiso 1 1 calc GR . . . .
H24C H 0.0996 1.1382 0.1708 0.137 Uiso 1 1 calc GR . . . .
C28 C 0.2846(6) 0.8527(4) 0.0370(2) 0.082(2) Uani 1 1 d . . . . .
H28A H 0.3470 0.8695 0.0415 0.122 Uiso 1 1 calc GR . . . .
H28B H 0.2852 0.8663 -0.0030 0.122 Uiso 1 1 calc GR . . . .
H28C H 0.2807 0.7985 0.0546 0.122 Uiso 1 1 calc GR . . . .
C29 C 0.1940(5) 0.8896(3) 0.06478(18) 0.0635(15) Uani 1 1 d . . . . .
H29 H 0.2095 0.9439 0.0493 0.076 Uiso 1 1 calc R . . . .
C31 C 0.1350(5) 0.5832(3) 0.1713(2) 0.0669(14) Uani 1 1 d . U . . .
H31A H 0.1809 0.5938 0.1916 0.100 Uiso 1 1 calc GR . . . .
H31B H 0.1708 0.5518 0.1493 0.100 Uiso 1 1 calc GR . . . .
H31C H 0.0760 0.5570 0.1983 0.100 Uiso 1 1 calc GR . . . .
C32 C 0.0970(5) 0.6621(4) 0.1287(3) 0.0772(5) Uani 1 1 d D U . . .
H32 H 0.1446 0.6734 0.0912 0.093 Uiso 1 1 calc R . . . .
C33 C -0.0061(4) 0.6548(4) 0.1216(3) 0.0806(17) Uani 1 1 d D U . . .
H33A H -0.0514 0.6354 0.1586 0.121 Uiso 1 1 calc GR . . . .
H33B H -0.0034 0.6203 0.1007 0.121 Uiso 1 1 calc GR . . . .
H33C H -0.0318 0.7037 0.1008 0.121 Uiso 1 1 calc GR . . . .
C34 C -0.1424(5) 0.7505(5) 0.2573(7) 0.173(7) Uani 1 1 d . . . . .
H34A H -0.0985 0.7056 0.2655 0.259 Uiso 1 1 calc GR . . . .
H34B H -0.2048 0.7386 0.2495 0.259 Uiso 1 1 calc GR . . . .
H34C H -0.1596 0.7680 0.2898 0.259 Uiso 1 1 calc GR . . . .
C35 C -0.0882(4) 0.8101(3) 0.2072(2) 0.0634(13) Uani 1 1 d . . . . .
H35 H -0.0730 0.7864 0.1771 0.076 Uiso 1 1 calc R . . . .
C36 C -0.1308(7) 0.8780(5) 0.1819(4) 0.128(2) Uani 1 1 d . . . . .
H36A H -0.1718 0.8975 0.2108 0.192 Uiso 1 1 calc GR . . . .
H36B H -0.1741 0.8720 0.1584 0.192 Uiso 1 1 calc GR . . . .
H36C H -0.0770 0.9128 0.1585 0.192 Uiso 1 1 calc GR . . . .
C38 C 0.1007(7) 0.8858(6) 0.0508(4) 0.133(3) Uani 1 1 d . U . . .
H38A H 0.1076 0.9076 0.0100 0.199 Uiso 1 1 calc GR . . . .
H38B H 0.0480 0.9137 0.0695 0.199 Uiso 1 1 calc GR . . . .
H38C H 0.0816 0.8336 0.0632 0.199 Uiso 1 1 calc GR . . . .
C40 C 0.3838(6) 1.0647(4) 0.0129(3) 0.087(2) Uani 1 1 d . . . . .
H40A H 0.4058 1.0124 0.0196 0.131 Uiso 1 1 calc GR . . . .
H40B H 0.4429 1.0966 -0.0046 0.131 Uiso 1 1 calc GR . . . .
H40C H 0.3357 1.0782 -0.0120 0.131 Uiso 1 1 calc GR . . . .
C41 C 0.4133(7) 1.1003(5) 0.0890(4) 0.148(3) Uani 1 1 d . . . . .
H41A H 0.3879 1.1040 0.1266 0.221 Uiso 1 1 calc GR . . . .
H41B H 0.4368 1.1491 0.0626 0.221 Uiso 1 1 calc GR . . . .
H41C H 0.4699 1.0638 0.0898 0.221 Uiso 1 1 calc GR . . . .
C42 C 0.3306(6) 1.0761(4) 0.0708(3) 0.0817(5) Uani 1 1 d . U . . .
H42 H 0.2745 1.1148 0.0660 0.098 Uiso 1 1 calc R . . . .
C43 C 0.4201(3) 0.61371(18) 0.37897(14) 0.0264(8) Uani 1 1 d . . . . .
H43 H 0.3680 0.5828 0.3809 0.032 Uiso 1 1 calc R . . . .
C44 C 0.5097(3) 0.71211(18) 0.36193(14) 0.0311(9) Uani 1 1 d . . . . .
H44 H 0.5299 0.7623 0.3498 0.037 Uiso 1 1 calc R . . . .
C45 C 0.5650(3) 0.65112(18) 0.38686(15) 0.0303(9) Uani 1 1 d . . . . .
H45 H 0.6296 0.6512 0.3951 0.036 Uiso 1 1 calc R . . . .
C46 C 0.5390(3) 0.50988(17) 0.42085(13) 0.0245(8) Uani 1 1 d . . . . .
C47 C 0.6428(3) 0.48937(19) 0.41373(15) 0.0305(9) Uani 1 1 d . . . . .
H47 H 0.6923 0.5264 0.3942 0.037 Uiso 1 1 calc R . . . .
C48 C 0.6735(3) 0.4142(2) 0.43546(16) 0.0309(9) Uani 1 1 d . . . . .
H48 H 0.7439 0.4014 0.4303 0.037 Uiso 1 1 calc R . . . .
C49 C 0.6026(2) 0.35736(17) 0.46469(13) 0.0216(7) Uani 1 1 d . . . . .
C50 C 0.4970(3) 0.37764(17) 0.47117(13) 0.0228(8) Uani 1 1 d . . . . .
H50 H 0.4478 0.3402 0.4896 0.027 Uiso 1 1 calc R . . . .
C51 C 0.4650(3) 0.45385(18) 0.45010(14) 0.0251(8) Uani 1 1 d . . . . .
H51 H 0.3948 0.4672 0.4555 0.030 Uiso 1 1 calc R . . . .
C52 C 0.8118(2) 0.24851(19) 0.44499(13) 0.0249(8) Uani 1 1 d . . . . .
H52 H 0.7873 0.2499 0.4132 0.030 Uiso 1 1 calc R . . . .
C53 C 0.9135(3) 0.2284(2) 0.44694(14) 0.0328(9) Uani 1 1 d . . . . .
H53 H 0.9581 0.2166 0.4166 0.039 Uiso 1 1 calc R . . . .
C55 C 0.9499(2) 0.22570(18) 0.49577(13) 0.0229(8) Uani 1 1 d . . . . .
C56 C 0.8843(3) 0.24497(19) 0.53946(13) 0.0270(8) Uani 1 1 d . . . . .
H56 H 0.9084 0.2436 0.5713 0.032 Uiso 1 1 calc R . . . .
C57 C 0.7820(3) 0.26656(19) 0.53645(14) 0.0280(8) Uani 1 1 d . . . . .
H57 H 0.7382 0.2809 0.5658 0.034 Uiso 1 1 calc R . . . .
C58 C 0.7453(2) 0.26671(16) 0.48967(13) 0.0210(7) Uani 1 1 d . . . . .
C59 C 0.5126(2) 0.20679(18) 0.47448(12) 0.0227(8) Uani 1 1 d . . . . .
H59 H 0.5072 0.2444 0.4400 0.027 Uiso 1 1 calc R . . . .
C60 C 0.4590(2) 0.14036(17) 0.49237(12) 0.0198(7) Uani 1 1 d . . . . .
H60 H 0.4174 0.1336 0.4698 0.024 Uiso 1 1 calc R . . . .
C61 C 0.4666(2) 0.08356(17) 0.54371(13) 0.0207(7) Uani 1 1 d . . . . .
C62 C 0.5278(2) 0.09414(17) 0.57812(13) 0.0217(7) Uani 1 1 d . . . . .
H62 H 0.5326 0.0566 0.6128 0.026 Uiso 1 1 calc R . . . .
C63 C 0.5811(3) 0.16083(17) 0.56029(12) 0.0223(7) Uani 1 1 d . . . . .
H63 H 0.6214 0.1681 0.5833 0.027 Uiso 1 1 calc R . . . .
C64 C 0.5750(2) 0.21752(16) 0.50811(12) 0.0195(7) Uani 1 1 d . . . . .
C65 C 1.10000(11) 0.20013(3) 0.54338(11) 0.087(2) Uani 1 1 d D . . . .
H65 H 1.0695 0.2128 0.5760 0.105 Uiso 1 1 calc R . . . .
C66 C 1.21486(6) 0.16277(2) 0.47751(6) 0.0245(8) Uani 1 1 d D . . . .
H66 H 1.2753 0.1458 0.4577 0.029 Uiso 1 1 calc R . . . .
C67 C 1.12581(5) 0.17973(2) 0.46243(6) 0.0347(5) Uani 1 1 d D U . . .
H67 H 1.1137 0.1763 0.4288 0.042 Uiso 1 1 calc R . . . .
C68 C 0.4283(2) -0.05082(17) 0.60478(12) 0.0201(7) Uani 1 1 d . . . . .
H68 H 0.4768 -0.0560 0.6270 0.024 Uiso 1 1 calc R . . . .
C69 C 0.3084(3) -0.07463(19) 0.57031(15) 0.0293(8) Uani 1 1 d . . . . .
H69 H 0.2577 -0.1002 0.5646 0.035 Uiso 1 1 calc R . . . .
C70 C 0.3372(3) -0.00166(18) 0.53905(14) 0.0273(8) Uani 1 1 d . . . . .
H70 H 0.3100 0.0312 0.5086 0.033 Uiso 1 1 calc R . . . .
C71 C -0.0268(3) -0.2257(3) 0.71114(18) 0.0424(10) Uani 1 1 d . . . . .
H71 H -0.0005 -0.1825 0.7127 0.051 Uiso 1 1 calc R . . . .
C74 C -0.1027(3) -0.3539(3) 0.70413(19) 0.0541(12) Uani 1 1 d . . . . .
H74 H -0.1273 -0.3963 0.7005 0.065 Uiso 1 1 calc R . . . .
C75 C -0.0062(3) -0.3574(2) 0.71765(17) 0.0395(10) Uani 1 1 d . . . . .
H75 H 0.0326 -0.4028 0.7241 0.047 Uiso 1 1 calc R . . . .
C76 C 0.0323(2) -0.29469(19) 0.72157(13) 0.0249(8) Uani 1 1 d . . . . .
C77 C 0.3252(5) -0.0721(3) 0.8647(2) 0.0628(15) Uani 1 1 d . . . . .
H77 H 0.2823 -0.1108 0.8905 0.075 Uiso 1 1 calc R . . . .
C78 C 0.3747(3) -0.0759(2) 0.81087(16) 0.0381(9) Uani 1 1 d . . . . .
C79 C 0.4299(3) -0.0144(2) 0.7711(2) 0.0449(11) Uani 1 1 d . . . . .
H79 H 0.4582 -0.0146 0.7340 0.054 Uiso 1 1 calc R . . . .
C80 C 0.4429(4) 0.0477(3) 0.7868(3) 0.0661(16) Uani 1 1 d . . . . .
H80 H 0.4805 0.0891 0.7603 0.079 Uiso 1 1 calc R . . . .
C81 C 0.4006(6) 0.0478(3) 0.8407(3) 0.0864(18) Uani 1 1 d . . . . .
H81 H 0.4128 0.0883 0.8515 0.104 Uiso 1 1 calc R . . . .
C82 C 0.3409(6) -0.0097(3) 0.8795(2) 0.0838(19) Uani 1 1 d . . . . .
H82 H 0.3105 -0.0074 0.9159 0.101 Uiso 1 1 calc R . . . .
C83 C 0.7598(3) -0.3613(2) 0.58319(16) 0.0371(10) Uani 1 1 d . . . . .
H83 H 0.7998 -0.3307 0.5492 0.045 Uiso 1 1 calc R . . . .
C84 C 0.6750(3) -0.32977(19) 0.61288(13) 0.0261(8) Uani 1 1 d . . . . .
H84 H 0.6588 -0.2781 0.5985 0.031 Uiso 1 1 calc R . . . .
C85 C 0.6151(2) -0.37475(18) 0.66338(13) 0.0230(7) Uani 1 1 d . . . . .
C86 C 0.6398(3) -0.4535(2) 0.68356(18) 0.0339(10) Uani 1 1 d . . . . .
H86 H 0.5986 -0.4852 0.7166 0.041 Uiso 1 1 calc R . . . .
C87 C 0.7256(3) -0.4835(2) 0.6541(2) 0.0418(10) Uani 1 1 d . . . . .
H87 H 0.7431 -0.5350 0.6684 0.050 Uiso 1 1 calc R . . . .
C88 C 0.7844(3) -0.4387(2) 0.60455(17) 0.0400(10) Uani 1 1 d . . . . .
H88 H 0.8411 -0.4596 0.5849 0.048 Uiso 1 1 calc R . . . .
C89 C 0.7021(4) -0.2648(4) 0.8412(3) 0.0849(19) Uani 1 1 d . . . . .
H89A H 0.6733 -0.2293 0.8106 0.127 Uiso 1 1 calc GR . . . .
H89B H 0.7760 -0.2605 0.8319 0.127 Uiso 1 1 calc GR . . . .
H89C H 0.6739 -0.2537 0.8761 0.127 Uiso 1 1 calc GR . . . .
C90 C 0.6753(3) -0.3446(3) 0.8489(2) 0.0554(14) Uani 1 1 d . . . . .
H90 H 0.7040 -0.3555 0.8131 0.066 Uiso 1 1 calc R . . . .
C91 C 0.7160(4) -0.4034(3) 0.8969(3) 0.0659(16) Uani 1 1 d . . . . .
H91A H 0.6829 -0.3959 0.9327 0.099 Uiso 1 1 calc GR . . . .
H91B H 0.7895 -0.3985 0.8905 0.099 Uiso 1 1 calc GR . . . .
H91C H 0.7015 -0.4533 0.8984 0.099 Uiso 1 1 calc GR . . . .
C92 C 0.5619(3) -0.5273(3) 0.8443(2) 0.0518(13) Uani 1 1 d . . . . .
H92A H 0.5589 -0.5271 0.8069 0.078 Uiso 1 1 calc GR . . . .
H92B H 0.5854 -0.5766 0.8659 0.078 Uiso 1 1 calc GR . . . .
H92C H 0.6092 -0.4896 0.8406 0.078 Uiso 1 1 calc GR . . . .
C93 C 0.4573(3) -0.5098(2) 0.87446(17) 0.0390(10) Uani 1 1 d . . . . .
H93 H 0.4110 -0.5486 0.8767 0.047 Uiso 1 1 calc R . . . .
C94 C 0.4537(4) -0.5131(3) 0.93482(19) 0.0551(12) Uani 1 1 d . . . . .
H94A H 0.5103 -0.4854 0.9351 0.083 Uiso 1 1 calc GR . . . .
H94B H 0.4591 -0.5652 0.9586 0.083 Uiso 1 1 calc GR . . . .
H94C H 0.3894 -0.4907 0.9493 0.083 Uiso 1 1 calc GR . . . .
C95 C 0.2095(3) -0.5434(2) 0.73606(16) 0.0410(10) Uani 1 1 d . . . . .
H95A H 0.1431 -0.5332 0.7576 0.062 Uiso 1 1 calc GR . . . .
H95B H 0.2030 -0.5819 0.7201 0.062 Uiso 1 1 calc GR . . . .
H95C H 0.2340 -0.4976 0.7056 0.062 Uiso 1 1 calc GR . . . .
C96 C 0.2856(3) -0.57080(19) 0.77510(15) 0.0310(9) Uani 1 1 d . . . . .
H96 H 0.2596 -0.6172 0.8063 0.037 Uiso 1 1 calc R . . . .
C97 C 0.3921(3) -0.5878(2) 0.74398(18) 0.0424(11) Uani 1 1 d . . . . .
H97A H 0.4205 -0.5417 0.7154 0.064 Uiso 1 1 calc GR . . . .
H97B H 0.3873 -0.6243 0.7259 0.064 Uiso 1 1 calc GR . . . .
H97C H 0.4363 -0.6081 0.7709 0.064 Uiso 1 1 calc GR . . . .
C98 C 0.0358(3) -0.4556(2) 0.87229(19) 0.0419(11) Uani 1 1 d . . . . .
H98A H 0.0173 -0.4037 0.8533 0.063 Uiso 1 1 calc GR . . . .
H98B H -0.0233 -0.4805 0.9000 0.063 Uiso 1 1 calc GR . . . .
H98C H 0.0586 -0.4814 0.8446 0.063 Uiso 1 1 calc GR . . . .
C99 C 0.1218(3) -0.4577(2) 0.90204(15) 0.0357(10) Uani 1 1 d . . . . .
H99 H 0.0926 -0.4354 0.9323 0.043 Uiso 1 1 calc R . . . .
C100 C 0.1618(4) -0.5344(3) 0.9309(2) 0.0512(13) Uani 1 1 d . . . . .
H10A H 0.1914 -0.5589 0.9030 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.1060 -0.5641 0.9585 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.2139 -0.5302 0.9501 0.077 Uiso 1 1 calc GR . . . .
C101 C -0.0709(4) -0.2774(4) 0.9186(3) 0.0658(18) Uani 1 1 d . . . . .
H10D H -0.0476 -0.2859 0.8825 0.099 Uiso 1 1 calc GR . . . .
H10E H -0.1100 -0.2302 0.9132 0.099 Uiso 1 1 calc GR . . . .
H10F H -0.1140 -0.3183 0.9450 0.099 Uiso 1 1 calc GR . . . .
C102 C 0.0198(5) -0.2739(4) 0.9421(3) 0.1007(19) Uani 1 1 d . . . . .
H102 H 0.0097 -0.3229 0.9733 0.121 Uiso 1 1 calc R . . . .
C103 C 0.0204(8) -0.2313(5) 0.9750(3) 0.123(3) Uani 1 1 d . . . . .
H10G H 0.0490 -0.2607 1.0075 0.184 Uiso 1 1 calc GR . . . .
H10H H -0.0492 -0.2151 0.9880 0.184 Uiso 1 1 calc GR . . . .
H10I H 0.0617 -0.1874 0.9530 0.184 Uiso 1 1 calc GR . . . .
C104 C 0.4268(6) -0.2851(4) 0.9517(2) 0.0771(18) Uani 1 1 d . . . . .
H10J H 0.4765 -0.3265 0.9592 0.116 Uiso 1 1 calc GR . . . .
H10K H 0.4118 -0.2645 0.9826 0.116 Uiso 1 1 calc GR . . . .
H10L H 0.4547 -0.2461 0.9165 0.116 Uiso 1 1 calc GR . . . .
C105 C 0.3318(4) -0.3126(4) 0.94689(18) 0.0684(15) Uani 1 1 d . . . . .
H105 H 0.2842 -0.2683 0.9438 0.082 Uiso 1 1 calc R . . . .
C106 C 0.2716(5) -0.3763(4) 0.9987(2) 0.078(2) Uani 1 1 d . . . . .
H10M H 0.2085 -0.3853 0.9901 0.118 Uiso 1 1 calc GR . . . .
H10N H 0.2556 -0.3606 1.0321 0.118 Uiso 1 1 calc GR . . . .
H10O H 0.3135 -0.4223 1.0059 0.118 Uiso 1 1 calc GR . . . .
C1 C 0.03582(2) 0.60791(2) 0.37121(19) 0.0234(14) Uani 0.505(4) 1 d D U P A 1
C2 C -0.00413(2) 0.56142(2) 0.34932(18) 0.0239(14) Uani 0.505(4) 1 d D U P A 1
H2 H 0.0067 0.5728 0.3098 0.029 Uiso 0.505(4) 1 calc R . P A 1
C3 C -0.05983(2) 0.49833(2) 0.38559(18) 0.0282(15) Uani 0.505(4) 1 d D U P A 1
H3 H -0.0862 0.4676 0.3703 0.034 Uiso 0.505(4) 1 calc R . P A 1
C4 C -0.07681(4) 0.48032(4) 0.44449(16) 0.0310(16) Uani 0.505(4) 1 d D U P A 1
H4 H -0.1144 0.4377 0.4687 0.037 Uiso 0.505(4) 1 calc R . P A 1
C5 C -0.03752(4) 0.52608(4) 0.4671(2) 0.0344(16) Uani 0.505(4) 1 d D U P A 1
H5 H -0.0491 0.5138 0.5067 0.041 Uiso 0.505(4) 1 calc R . P A 1
C6 C 0.01925(4) 0.59042(4) 0.4316(3) 0.0330(16) Uani 0.505(4) 1 d D U P A 1
H6 H 0.0455 0.6210 0.4471 0.040 Uiso 0.505(4) 1 calc R . P A 1
C1B C 0.00228(2) 0.62099(15) 0.36485(2) 0.0289(15) Uani 0.495(4) 1 d D U P A 2
C2B C 0.00747(2) 0.55000(12) 0.35863(2) 0.0301(16) Uani 0.495(4) 1 d D U P A 2
H2B H 0.0562 0.5402 0.3288 0.036 Uiso 0.495(4) 1 calc R . P A 2
C3B C -0.05887(2) 0.49348(16) 0.39612(2) 0.0372(17) Uani 0.495(4) 1 d D U P A 2
H3B H -0.0544 0.4461 0.3913 0.045 Uiso 0.495(4) 1 calc R . P A 2
C4B C -0.13149(4) 0.5069(2) 0.44045(2) 0.0393(17) Uani 0.495(4) 1 d D U P A 2
H4B H -0.1755 0.4682 0.4653 0.047 Uiso 0.495(4) 1 calc R . P A 2
C6B C -0.07387(4) 0.6344(3) 0.41131(2) 0.0362(16) Uani 0.495(4) 1 d D U P A 2
H6B H -0.0789 0.6817 0.4164 0.043 Uiso 0.495(4) 1 calc R . P A 2
C5B C -0.14035(4) 0.5768(2) 0.44884(2) 0.0382(17) Uani 0.495(4) 1 d D U P A 2
H5B H -0.1897 0.5853 0.4790 0.046 Uiso 0.495(4) 1 calc R . P A 2
C0AA C -0.1620(3) -0.2871(3) 0.69610(19) 0.0560(14) Uani 1 1 d . . . . .
H0AA H -0.2278 -0.2855 0.6889 0.067 Uiso 1 1 calc R . . . .
C1AA C -0.1233(3) -0.2220(3) 0.6987(2) 0.0577(14) Uani 1 1 d . . . . .
H1AA H -0.1621 -0.1767 0.6922 0.069 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.937(2) . ?
Co1 O6 1.953(3) . ?
Co1 O7 1.953(2) . ?
Co1 N5 2.052(2) . ?
Co2 O20 1.969(3) . ?
Co2 O21 1.953(3) . ?
Co2 O24 1.941(2) . ?
Co2 N1 2.062(3) . ?
Ti1 Ti2 3.1024(9) . ?
Ti1 Ti3 3.1133(10) . ?
Ti1 O18 1.983(2) . ?
Ti1 O25 1.986(3) . ?
Ti1 O27 1.976(3) . ?
Ti1 O29 2.035(3) . ?
Ti1 O30 2.015(2) . ?
Ti1 O32 1.790(3) . ?
Ti2 Ti3 3.1237(9) . ?
Ti2 O23 1.966(3) . ?
Ti2 O26 1.957(3) . ?
Ti2 O27 1.997(2) . ?
Ti2 O30 2.034(3) . ?
Ti2 O31 1.771(3) . ?
Ti2 O33 2.013(3) . ?
Ti3 O19 1.983(2) . ?
Ti3 O22 1.972(3) . ?
Ti3 O27 2.001(2) . ?
Ti3 O28 1.742(3) . ?
Ti3 O29 2.017(3) . ?
Ti3 O33 2.013(3) . ?
Ti4 Ti5 3.0985(8) . ?
Ti4 Ti6 3.1246(9) . ?
Ti4 O50 1.767(2) . ?
Ti4 O3 1.974(2) . ?
Ti4 O8 1.957(2) . ?
Ti4 O10 1.998(2) . ?
Ti4 O11 2.032(2) . ?
Ti4 O17 2.007(2) . ?
Ti5 Ti6 3.1080(8) . ?
Ti5 O2 1.959(2) . ?
Ti5 O4 1.953(3) . ?
Ti5 O10 1.973(2) . ?
Ti5 O11 2.009(3) . ?
Ti5 O14 1.782(2) . ?
Ti5 O15 2.052(3) . ?
Ti6 O5 1.977(2) . ?
Ti6 O9 1.979(2) . ?
Ti6 O10 1.998(2) . ?
Ti6 O15 2.029(2) . ?
Ti6 O16 1.774(3) . ?
Ti6 O17 2.032(2) . ?
P1 O18 1.535(3) . ?
P1 O19 1.536(3) . ?
P1 O20 1.519(3) . ?
P1 C1 1.7899(16) . ?
P1 C1B 1.8360(19) . ?
P2 O21 1.518(3) . ?
P2 O22 1.543(3) . ?
P2 O23 1.539(2) . ?
P2 C13 1.794(4) . ?
P3 O24 1.510(3) . ?
P3 O25 1.535(3) . ?
P3 O26 1.545(2) . ?
P3 C7 1.8130(18) . ?
P4 O4 1.543(2) . ?
P4 O5 1.551(2) . ?
P4 O6 1.514(2) . ?
P4 C78 1.811(4) . ?
P5 O1 1.518(2) . ?
P5 O2 1.552(2) . ?
P5 O3 1.533(2) . ?
P5 C76 1.792(4) . ?
P6 O7 1.514(2) . ?
P6 O8 1.536(2) . ?
P6 O9 1.539(3) . ?
P6 C85 1.790(3) . ?
O50 C96 1.436(5) . ?
O11 C99 1.439(4) . ?
O14 C102 1.393(7) . ?
O15 C105 1.428(6) . ?
O16 C90 1.445(5) . ?
O17 C93 1.450(4) . ?
O28 C20 1.500(5) . ?
O29 C35 1.445(6) . ?
O30 C29 1.435(5) . ?
O31 C42 1.408(8) . ?
O32 C32 1.363(9) . ?
O33 C23 1.438(6) . ?
N1 C43 1.329(4) . ?
N1 C44 1.373(5) . ?
N2 C43 1.348(5) . ?
N2 C45 1.378(5) . ?
N2 C46 1.433(4) . ?
N3 C49 1.401(4) . ?
N3 C58 1.434(4) . ?
N3 C64 1.422(4) . ?
N4 C61 1.425(4) . ?
N4 C68 1.369(4) . ?
N4 C70 1.368(5) . ?
N5 C68 1.302(4) . ?
N5 C69 1.383(4) . ?
N6 C55 1.425(3) . ?
N6 C65 1.365(3) . ?
N6 C67 1.3280(14) . ?
N7 C65 1.3704(18) . ?
N7 C66 1.369(3) . ?
C7 C8 1.387(3) . ?
C7 C12 1.3770(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.3688(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.408(5) . ?
C13 C18 1.393(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(6) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.551(5) . ?
C20 H20 0.9800 . ?
C20 C21 1.552(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C23 1.535(7) . ?
C23 H23 0.9800 . ?
C23 C24 1.503(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C29 1.476(9) . ?
C29 H29 0.9800 . ?
C29 C38 1.384(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.615(8) . ?
C32 H32 0.9800 . ?
C32 C33 1.449(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.466(11) . ?
C35 H35 0.9800 . ?
C35 C36 1.342(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C42 1.548(11) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.455(13) . ?
C42 H42 0.9800 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.338(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.378(5) . ?
C46 C51 1.398(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.381(5) . ?
C49 C50 1.400(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.398(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.371(5) . ?
C52 C58 1.383(5) . ?
C53 H53 0.9300 . ?
C53 C55 1.418(5) . ?
C55 C56 1.368(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.388(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.387(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.380(5) . ?
C59 C64 1.394(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.388(4) . ?
C61 C62 1.398(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.382(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.398(4) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C66 C67 1.3034(14) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C69 C70 1.365(4) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C71 C76 1.414(5) . ?
C71 C1AA 1.379(6) . ?
C74 H74 0.9300 . ?
C74 C75 1.394(6) . ?
C74 C0AA 1.383(8) . ?
C75 H75 0.9300 . ?
C75 C76 1.370(6) . ?
C77 H77 0.9300 . ?
C77 C78 1.394(6) . ?
C77 C82 1.391(8) . ?
C78 C79 1.383(5) . ?
C79 H79 0.9300 . ?
C79 C80 1.391(8) . ?
C80 H80 0.9300 . ?
C80 C81 1.354(10) . ?
C81 H81 0.9300 . ?
C81 C82 1.357(8) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C83 C84 1.396(5) . ?
C83 C88 1.392(6) . ?
C84 H84 0.9300 . ?
C84 C85 1.380(4) . ?
C85 C86 1.414(5) . ?
C86 H86 0.9300 . ?
C86 C87 1.387(6) . ?
C87 H87 0.9300 . ?
C87 C88 1.359(5) . ?
C88 H88 0.9300 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C89 C90 1.508(9) . ?
C90 H90 0.9800 . ?
C90 C91 1.502(7) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C92 C93 1.483(6) . ?
C93 H93 0.9800 . ?
C93 C94 1.503(7) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C95 C96 1.511(6) . ?
C96 H96 0.9800 . ?
C96 C97 1.509(6) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C98 C99 1.503(6) . ?
C99 H99 0.9800 . ?
C99 C100 1.476(6) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C101 C102 1.483(10) . ?
C102 H102 0.9800 . ?
C102 C103 1.340(12) . ?
C103 H10G 0.9600 . ?
C103 H10H 0.9600 . ?
C103 H10I 0.9600 . ?
C104 H10J 0.9600 . ?
C104 H10K 0.9600 . ?
C104 H10L 0.9600 . ?
C104 C105 1.458(9) . ?
C105 H105 0.9800 . ?
C105 C106 1.556(8) . ?
C106 H10M 0.9600 . ?
C106 H10N 0.9600 . ?
C106 H10O 0.9600 . ?
C1 C2 1.385(5) . ?
C1 C6 1.422(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.3802(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(2) . ?
C6 H6 0.9300 . ?
C1B C2B 1.383(3) . ?
C1B C6B 1.437(3) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.382(2) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.375(2) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.385(6) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.395(5) . ?
C5B H5B 0.9300 . ?
C0AA H0AA 0.9300 . ?
C0AA C1AA 1.400(9) . ?
C1AA H1AA 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O6 119.20(10) . . ?
O1 Co1 O7 117.11(10) . . ?
O1 Co1 N5 100.60(10) . . ?
O6 Co1 O7 117.87(10) . . ?
O6 Co1 N5 90.77(11) . . ?
O7 Co1 N5 102.87(9) . . ?
O20 Co2 N1 96.32(11) . . ?
O21 Co2 O20 118.78(11) . . ?
O21 Co2 N1 100.54(12) . . ?
O24 Co2 O20 120.13(12) . . ?
O24 Co2 O21 116.76(10) . . ?
O24 Co2 N1 94.03(11) . . ?
Ti2 Ti1 Ti3 60.34(2) . . ?
O18 Ti1 Ti2 125.66(9) . . ?
O18 Ti1 Ti3 81.62(8) . . ?
O18 Ti1 O25 94.20(10) . . ?
O18 Ti1 O29 87.09(10) . . ?
O18 Ti1 O30 165.26(12) . . ?
O25 Ti1 Ti2 81.90(8) . . ?
O25 Ti1 Ti3 127.07(9) . . ?
O25 Ti1 O29 166.25(13) . . ?
O25 Ti1 O30 87.92(10) . . ?
O27 Ti1 Ti2 38.91(6) . . ?
O27 Ti1 Ti3 38.77(7) . . ?
O27 Ti1 O18 87.06(10) . . ?
O27 Ti1 O25 88.50(11) . . ?
O27 Ti1 O29 77.88(12) . . ?
O27 Ti1 O30 78.41(10) . . ?
O29 Ti1 Ti2 86.22(8) . . ?
O29 Ti1 Ti3 39.57(9) . . ?
O30 Ti1 Ti2 40.22(8) . . ?
O30 Ti1 Ti3 85.47(8) . . ?
O30 Ti1 O29 87.47(11) . . ?
O32 Ti1 Ti2 142.21(8) . . ?
O32 Ti1 Ti3 137.81(9) . . ?
O32 Ti1 O18 92.09(12) . . ?
O32 Ti1 O25 94.88(12) . . ?
O32 Ti1 O27 176.57(12) . . ?
O32 Ti1 O29 98.76(13) . . ?
O32 Ti1 O30 102.27(12) . . ?
Ti1 Ti2 Ti3 60.00(2) . . ?
O23 Ti2 Ti1 125.07(6) . . ?
O23 Ti2 Ti3 81.52(7) . . ?
O23 Ti2 O27 86.97(10) . . ?
O23 Ti2 O30 164.28(9) . . ?
O23 Ti2 O33 87.53(14) . . ?
O26 Ti2 Ti1 81.43(8) . . ?
O26 Ti2 Ti3 126.27(6) . . ?
O26 Ti2 O23 94.00(11) . . ?
O26 Ti2 O27 87.82(9) . . ?
O26 Ti2 O30 87.70(12) . . ?
O26 Ti2 O33 164.90(11) . . ?
O27 Ti2 Ti1 38.42(8) . . ?
O27 Ti2 Ti3 38.67(7) . . ?
O27 Ti2 O30 77.47(10) . . ?
O27 Ti2 O33 77.25(11) . . ?
O30 Ti2 Ti1 39.75(6) . . ?
O30 Ti2 Ti3 84.87(7) . . ?
O31 Ti2 Ti1 137.79(12) . . ?
O31 Ti2 Ti3 139.01(11) . . ?
O31 Ti2 O23 97.08(13) . . ?
O31 Ti2 O26 94.72(12) . . ?
O31 Ti2 O27 175.05(14) . . ?
O31 Ti2 O30 98.36(13) . . ?
O31 Ti2 O33 100.00(13) . . ?
O33 Ti2 Ti1 85.39(10) . . ?
O33 Ti2 Ti3 39.12(9) . . ?
O33 Ti2 O30 86.87(14) . . ?
Ti1 Ti3 Ti2 59.66(2) . . ?
O19 Ti3 Ti1 81.86(8) . . ?
O19 Ti3 Ti2 125.43(9) . . ?
O19 Ti3 O27 87.16(10) . . ?
O19 Ti3 O29 87.34(12) . . ?
O19 Ti3 O33 164.28(13) . . ?
O22 Ti3 Ti1 124.63(9) . . ?
O22 Ti3 Ti2 81.89(8) . . ?
O22 Ti3 O19 91.95(12) . . ?
O22 Ti3 O27 86.79(12) . . ?
O22 Ti3 O29 164.54(12) . . ?
O22 Ti3 O33 88.26(14) . . ?
O27 Ti3 Ti1 38.20(8) . . ?
O27 Ti3 Ti2 38.58(6) . . ?
O27 Ti3 O29 77.75(11) . . ?
O27 Ti3 O33 77.15(11) . . ?
O28 Ti3 Ti1 139.06(12) . . ?
O28 Ti3 Ti2 136.93(9) . . ?
O28 Ti3 O19 97.60(12) . . ?
O28 Ti3 O22 96.31(14) . . ?
O28 Ti3 O27 174.20(12) . . ?
O28 Ti3 O29 99.09(14) . . ?
O28 Ti3 O33 98.00(13) . . ?
O29 Ti3 Ti1 40.01(8) . . ?
O29 Ti3 Ti2 85.95(8) . . ?
O33 Ti3 Ti1 85.09(11) . . ?
O33 Ti3 Ti2 39.11(10) . . ?
O33 Ti3 O29 88.29(14) . . ?
Ti5 Ti4 Ti6 59.922(19) . . ?
O50 Ti4 Ti5 140.40(7) . . ?
O50 Ti4 Ti6 139.33(8) . . ?
O50 Ti4 O3 94.76(11) . . ?
O50 Ti4 O8 95.08(10) . . ?
O50 Ti4 O10 177.27(10) . . ?
O50 Ti4 O11 101.07(10) . . ?
O50 Ti4 O17 100.15(11) . . ?
O3 Ti4 Ti5 81.29(7) . . ?
O3 Ti4 Ti6 125.82(7) . . ?
O3 Ti4 O10 87.48(9) . . ?
O3 Ti4 O11 87.34(9) . . ?
O3 Ti4 O17 164.77(10) . . ?
O8 Ti4 Ti5 124.39(7) . . ?
O8 Ti4 Ti6 81.49(8) . . ?
O8 Ti4 O3 93.06(9) . . ?
O8 Ti4 O10 86.35(9) . . ?
O8 Ti4 O11 163.76(10) . . ?
O8 Ti4 O17 88.78(9) . . ?
O10 Ti4 Ti5 38.43(6) . . ?
O10 Ti4 Ti6 38.57(6) . . ?
O10 Ti4 O11 77.45(9) . . ?
O10 Ti4 O17 77.54(9) . . ?
O11 Ti4 Ti5 39.65(7) . . ?
O11 Ti4 Ti6 85.12(7) . . ?
O17 Ti4 Ti5 85.19(7) . . ?
O17 Ti4 Ti6 39.60(7) . . ?
O17 Ti4 O11 86.72(9) . . ?
Ti4 Ti5 Ti6 60.456(19) . . ?
O2 Ti5 Ti4 82.27(7) . . ?
O2 Ti5 Ti6 125.36(7) . . ?
O2 Ti5 O10 87.01(9) . . ?
O2 Ti5 O11 89.57(10) . . ?
O2 Ti5 O15 165.35(9) . . ?
O4 Ti5 Ti4 127.55(7) . . ?
O4 Ti5 Ti6 81.98(7) . . ?
O4 Ti5 O2 93.19(10) . . ?
O4 Ti5 O10 88.75(9) . . ?
O4 Ti5 O11 166.85(9) . . ?
O4 Ti5 O15 86.75(10) . . ?
O10 Ti5 Ti4 39.00(7) . . ?
O10 Ti5 Ti6 38.79(7) . . ?
O10 Ti5 O11 78.55(9) . . ?
O10 Ti5 O15 78.35(9) . . ?
O11 Ti5 Ti4 40.20(6) . . ?
O11 Ti5 Ti6 85.94(7) . . ?
O11 Ti5 O15 87.35(10) . . ?
O14 Ti5 Ti4 136.70(9) . . ?
O14 Ti5 Ti6 138.76(9) . . ?
O14 Ti5 O2 95.86(11) . . ?
O14 Ti5 O4 95.74(11) . . ?
O14 Ti5 O10 174.52(10) . . ?
O14 Ti5 O11 96.76(11) . . ?
O14 Ti5 O15 98.73(11) . . ?
O15 Ti5 Ti4 86.15(7) . . ?
O15 Ti5 Ti6 40.12(6) . . ?
Ti5 Ti6 Ti4 59.622(19) . . ?
O5 Ti6 Ti4 126.25(7) . . ?
O5 Ti6 Ti5 81.37(7) . . ?
O5 Ti6 O9 94.96(9) . . ?
O5 Ti6 O10 87.87(10) . . ?
O5 Ti6 O15 86.67(10) . . ?
O5 Ti6 O17 164.45(10) . . ?
O9 Ti6 Ti4 81.00(7) . . ?
O9 Ti6 Ti5 124.57(7) . . ?
O9 Ti6 O10 86.61(9) . . ?
O9 Ti6 O15 164.78(10) . . ?
O9 Ti6 O17 87.63(9) . . ?
O10 Ti6 Ti4 38.56(6) . . ?
O10 Ti6 Ti5 38.21(6) . . ?
O10 Ti6 O15 78.32(9) . . ?
O10 Ti6 O17 76.96(9) . . ?
O15 Ti6 Ti4 85.83(8) . . ?
O15 Ti6 Ti5 40.67(7) . . ?
O15 Ti6 O17 86.92(10) . . ?
O16 Ti6 Ti4 137.66(9) . . ?
O16 Ti6 Ti5 143.76(8) . . ?
O16 Ti6 O5 95.79(11) . . ?
O16 Ti6 O9 91.66(10) . . ?
O16 Ti6 O10 176.07(12) . . ?
O16 Ti6 O15 103.25(11) . . ?
O16 Ti6 O17 99.47(11) . . ?
O17 Ti6 Ti4 39.02(7) . . ?
O17 Ti6 Ti5 84.54(7) . . ?
O18 P1 O19 111.83(15) . . ?
O18 P1 C1 106.55(18) . . ?
O18 P1 C1B 102.87(12) . . ?
O19 P1 C1 112.90(12) . . ?
O19 P1 C1B 100.75(13) . . ?
O20 P1 O18 112.24(15) . . ?
O20 P1 O19 112.05(17) . . ?
O20 P1 C1 100.65(13) . . ?
O20 P1 C1B 116.29(10) . . ?
O21 P2 O22 111.38(15) . . ?
O21 P2 O23 112.55(14) . . ?
O21 P2 C13 107.19(17) . . ?
O22 P2 C13 106.84(17) . . ?
O23 P2 O22 112.07(16) . . ?
O23 P2 C13 106.39(15) . . ?
O24 P3 O25 113.12(14) . . ?
O24 P3 O26 112.53(15) . . ?
O24 P3 C7 106.02(12) . . ?
O25 P3 O26 110.55(15) . . ?
O25 P3 C7 107.92(12) . . ?
O26 P3 C7 106.26(10) . . ?
O4 P4 O5 110.32(12) . . ?
O4 P4 C78 105.04(16) . . ?
O5 P4 C78 108.09(17) . . ?
O6 P4 O4 113.47(14) . . ?
O6 P4 O5 111.53(13) . . ?
O6 P4 C78 108.03(15) . . ?
O1 P5 O2 112.09(13) . . ?
O1 P5 O3 113.31(12) . . ?
O1 P5 C76 107.02(13) . . ?
O2 P5 C76 105.80(14) . . ?
O3 P5 O2 110.71(12) . . ?
O3 P5 C76 107.45(15) . . ?
O7 P6 O8 113.61(12) . . ?
O7 P6 O9 111.64(13) . . ?
O7 P6 C85 107.55(12) . . ?
O8 P6 O9 110.44(12) . . ?
O8 P6 C85 105.71(14) . . ?
O9 P6 C85 107.49(14) . . ?
C96 O50 Ti4 153.1(2) . . ?
P5 O1 Co1 127.00(13) . . ?
P5 O2 Ti5 126.63(13) . . ?
P5 O3 Ti4 126.52(15) . . ?
P4 O4 Ti5 126.32(15) . . ?
P4 O5 Ti6 126.10(15) . . ?
P4 O6 Co1 129.07(13) . . ?
P6 O7 Co1 125.49(12) . . ?
P6 O8 Ti4 128.34(15) . . ?
P6 O9 Ti6 127.49(13) . . ?
Ti4 O10 Ti6 102.88(9) . . ?
Ti5 O10 Ti4 102.58(9) . . ?
Ti5 O10 Ti6 103.00(10) . . ?
Ti5 O11 Ti4 100.15(9) . . ?
C99 O11 Ti4 131.9(2) . . ?
C99 O11 Ti5 125.5(2) . . ?
C102 O14 Ti5 162.1(3) . . ?
Ti6 O15 Ti5 99.21(10) . . ?
C105 O15 Ti5 122.9(3) . . ?
C105 O15 Ti6 129.7(3) . . ?
C90 O16 Ti6 143.8(3) . . ?
Ti4 O17 Ti6 101.39(9) . . ?
C93 O17 Ti4 126.8(2) . . ?
C93 O17 Ti6 131.7(2) . . ?
P1 O18 Ti1 127.18(15) . . ?
P1 O19 Ti3 126.86(15) . . ?
P1 O20 Co2 123.80(14) . . ?
P2 O21 Co2 125.32(18) . . ?
P2 O22 Ti3 126.59(17) . . ?
P2 O23 Ti2 127.05(16) . . ?
P3 O24 Co2 128.29(16) . . ?
P3 O25 Ti1 124.94(15) . . ?
P3 O26 Ti2 126.64(15) . . ?
Ti1 O27 Ti2 102.67(11) . . ?
Ti1 O27 Ti3 103.03(12) . . ?
Ti2 O27 Ti3 102.75(10) . . ?
C20 O28 Ti3 148.5(3) . . ?
Ti3 O29 Ti1 100.42(14) . . ?
C35 O29 Ti1 128.5(3) . . ?
C35 O29 Ti3 130.1(3) . . ?
Ti1 O30 Ti2 100.04(11) . . ?
C29 O30 Ti1 129.1(3) . . ?
C29 O30 Ti2 128.5(3) . . ?
C42 O31 Ti2 168.5(4) . . ?
C32 O32 Ti1 162.0(3) . . ?
Ti2 O33 Ti3 101.78(14) . . ?
C23 O33 Ti2 128.8(3) . . ?
C23 O33 Ti3 127.8(3) . . ?
C43 N1 Co2 123.6(3) . . ?
C43 N1 C44 106.1(3) . . ?
C44 N1 Co2 127.9(2) . . ?
C43 N2 C45 107.0(3) . . ?
C43 N2 C46 125.7(3) . . ?
C45 N2 C46 127.0(3) . . ?
C49 N3 C58 119.9(3) . . ?
C49 N3 C64 124.2(3) . . ?
C64 N3 C58 115.5(2) . . ?
C68 N4 C61 126.1(3) . . ?
C70 N4 C61 128.2(2) . . ?
C70 N4 C68 105.7(3) . . ?
C68 N5 Co1 119.3(2) . . ?
C68 N5 C69 105.7(3) . . ?
C69 N5 Co1 133.8(2) . . ?
C65 N6 C55 126.54(18) . . ?
C67 N6 C55 126.72(19) . . ?
C67 N6 C65 106.73(10) . . ?
C66 N7 C65 109.2(2) . . ?
C8 C7 P3 119.36(6) . . ?
C12 C7 P3 122.8(2) . . ?
C12 C7 C8 117.7(2) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.43(9) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(2) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.05(18) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.5(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 P2 118.9(3) . . ?
C18 C13 P2 121.9(3) . . ?
C18 C13 C14 119.1(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
O28 C20 C19 91.2(3) . . ?
O28 C20 H20 109.1 . . ?
O28 C20 C21 112.2(3) . . ?
C19 C20 H20 109.1 . . ?
C19 C20 C21 124.3(3) . . ?
C21 C20 H20 109.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
O33 C23 C22 105.3(4) . . ?
O33 C23 H23 108.0 . . ?
O33 C23 C24 111.7(5) . . ?
C22 C23 H23 108.0 . . ?
C24 C23 C22 115.6(5) . . ?
C24 C23 H23 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
O30 C29 C28 112.7(5) . . ?
O30 C29 H29 104.4 . . ?
C28 C29 H29 104.4 . . ?
C38 C29 O30 113.1(5) . . ?
C38 C29 C28 116.4(7) . . ?
C38 C29 H29 104.4 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
O32 C32 C31 105.9(5) . . ?
O32 C32 H32 108.5 . . ?
O32 C32 C33 115.1(6) . . ?
C31 C32 H32 108.5 . . ?
C33 C32 C31 110.2(5) . . ?
C33 C32 H32 108.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
O29 C35 C34 109.8(6) . . ?
O29 C35 H35 103.1 . . ?
C34 C35 H35 103.1 . . ?
C36 C35 O29 110.6(5) . . ?
C36 C35 C34 124.5(6) . . ?
C36 C35 H35 103.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C38 H38A 109.5 . . ?
C29 C38 H38B 109.5 . . ?
C29 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C40 H40A 109.5 . . ?
C42 C40 H40B 109.5 . . ?
C42 C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
O31 C42 C40 107.1(6) . . ?
O31 C42 C41 111.4(6) . . ?
O31 C42 H42 111.2 . . ?
C40 C42 H42 111.2 . . ?
C41 C42 C40 104.3(7) . . ?
C41 C42 H42 111.2 . . ?
N1 C43 N2 110.4(3) . . ?
N1 C43 H43 124.8 . . ?
N2 C43 H43 124.8 . . ?
N1 C44 H44 125.2 . . ?
C45 C44 N1 109.6(3) . . ?
C45 C44 H44 125.2 . . ?
N2 C45 H45 126.6 . . ?
C44 C45 N2 106.8(3) . . ?
C44 C45 H45 126.6 . . ?
C47 C46 N2 119.8(3) . . ?
C47 C46 C51 119.5(3) . . ?
C51 C46 N2 120.7(3) . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.8(3) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 N3 119.7(3) . . ?
C48 C49 C50 118.2(3) . . ?
C50 C49 N3 122.0(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(3) . . ?
C51 C50 H50 119.8 . . ?
C46 C51 C50 119.7(3) . . ?
C46 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 H52 119.6 . . ?
C53 C52 C58 120.8(3) . . ?
C58 C52 H52 119.6 . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C55 119.2(3) . . ?
C55 C53 H53 120.4 . . ?
C53 C55 N6 120.6(3) . . ?
C56 C55 N6 119.5(3) . . ?
C56 C55 C53 119.9(3) . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.3(3) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 119.9(3) . . ?
C58 C57 H57 120.0 . . ?
C52 C58 N3 120.2(3) . . ?
C52 C58 C57 119.9(3) . . ?
C57 C58 N3 119.9(3) . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C64 120.1(3) . . ?
C64 C59 H59 120.0 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.7(3) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 N4 120.3(3) . . ?
C60 C61 C62 119.8(3) . . ?
C62 C61 N4 119.9(2) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.5(3) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.8(3) . . ?
C64 C63 H63 119.6 . . ?
C59 C64 N3 121.5(3) . . ?
C59 C64 C63 119.2(3) . . ?
C63 C64 N3 119.1(3) . . ?
N6 C65 N7 105.9(2) . . ?
N6 C65 H65 127.1 . . ?
N7 C65 H65 127.1 . . ?
N7 C66 H66 127.4 . . ?
C67 C66 N7 105.16(10) . . ?
C67 C66 H66 127.4 . . ?
N6 C67 H67 123.5 . . ?
C66 C67 N6 113.02(13) . . ?
C66 C67 H67 123.5 . . ?
N4 C68 H68 123.8 . . ?
N5 C68 N4 112.4(3) . . ?
N5 C68 H68 123.8 . . ?
N5 C69 H69 125.4 . . ?
C70 C69 N5 109.1(3) . . ?
C70 C69 H69 125.4 . . ?
N4 C70 H70 126.5 . . ?
C69 C70 N4 107.1(3) . . ?
C69 C70 H70 126.5 . . ?
C76 C71 H71 119.7 . . ?
C1AA C71 H71 119.7 . . ?
C1AA C71 C76 120.6(5) . . ?
C75 C74 H74 120.0 . . ?
C0AA C74 H74 120.0 . . ?
C0AA C74 C75 119.9(5) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.8(4) . . ?
C76 C75 H75 119.6 . . ?
C71 C76 P5 116.6(3) . . ?
C75 C76 P5 124.3(3) . . ?
C75 C76 C71 119.1(3) . . ?
C78 C77 H77 120.4 . . ?
C82 C77 H77 120.4 . . ?
C82 C77 C78 119.3(5) . . ?
C77 C78 P4 119.3(3) . . ?
C79 C78 P4 121.2(3) . . ?
C79 C78 C77 119.5(4) . . ?
C78 C79 H79 120.2 . . ?
C78 C79 C80 119.7(5) . . ?
C80 C79 H79 120.2 . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.7(5) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 119.2 . . ?
C80 C81 C82 121.7(6) . . ?
C82 C81 H81 119.2 . . ?
C77 C82 H82 120.1 . . ?
C81 C82 C77 119.8(5) . . ?
C81 C82 H82 120.1 . . ?
C84 C83 H83 120.0 . . ?
C88 C83 H83 120.0 . . ?
C88 C83 C84 120.0(3) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.5(3) . . ?
C85 C84 H84 119.8 . . ?
C84 C85 P6 122.7(2) . . ?
C84 C85 C86 118.7(3) . . ?
C86 C85 P6 118.7(2) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0(3) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 119.6 . . ?
C88 C87 C86 120.8(3) . . ?
C88 C87 H87 119.6 . . ?
C83 C88 H88 120.0 . . ?
C87 C88 C83 120.0(4) . . ?
C87 C88 H88 120.0 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
O16 C90 C89 107.4(4) . . ?
O16 C90 H90 109.2 . . ?
O16 C90 C91 109.4(4) . . ?
C89 C90 H90 109.2 . . ?
C91 C90 C89 112.5(5) . . ?
C91 C90 H90 109.2 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
O17 C93 C92 111.2(3) . . ?
O17 C93 H93 107.3 . . ?
O17 C93 C94 110.5(4) . . ?
C92 C93 H93 107.3 . . ?
C92 C93 C94 113.0(4) . . ?
C94 C93 H93 107.3 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
O50 C96 C95 108.6(3) . . ?
O50 C96 H96 108.9 . . ?
O50 C96 C97 109.0(3) . . ?
C95 C96 H96 108.9 . . ?
C97 C96 C95 112.5(3) . . ?
C97 C96 H96 108.9 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
O11 C99 C98 111.4(3) . . ?
O11 C99 H99 106.2 . . ?
O11 C99 C100 110.9(3) . . ?
C98 C99 H99 106.2 . . ?
C100 C99 C98 115.4(4) . . ?
C100 C99 H99 106.2 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C102 C101 H10D 109.5 . . ?
C102 C101 H10E 109.5 . . ?
C102 C101 H10F 109.5 . . ?
O14 C102 C101 112.3(6) . . ?
O14 C102 H102 96.7 . . ?
C101 C102 H102 96.7 . . ?
C103 C102 O14 120.6(7) . . ?
C103 C102 C101 123.0(7) . . ?
C103 C102 H102 96.7 . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C105 C104 H10J 109.5 . . ?
C105 C104 H10K 109.5 . . ?
C105 C104 H10L 109.5 . . ?
O15 C105 C104 117.3(4) . . ?
O15 C105 H105 103.2 . . ?
O15 C105 C106 108.0(5) . . ?
C104 C105 H105 103.2 . . ?
C104 C105 C106 119.4(5) . . ?
C106 C105 H105 103.2 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C2 C1 P1 119.0(3) . . ?
C2 C1 C6 119.62(18) . . ?
C6 C1 P1 121.3(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.52(19) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 120.9 . . ?
C5 C6 C1 118.2(4) . . ?
C5 C6 H6 120.9 . . ?
C2B C1B P1 121.51(7) . . ?
C2B C1B C6B 118.2(3) . . ?
C6B C1B P1 119.6(3) . . ?
C1B C2B H2B 119.6 . . ?
C3B C2B C1B 120.85(12) . . ?
C3B C2B H2B 119.6 . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B C2B 120.5(3) . . ?
C4B C3B H3B 119.8 . . ?
C3B C4B H4B 119.4 . . ?
C3B C4B C5B 121.3(2) . . ?
C5B C4B H4B 119.4 . . ?
C1B C6B H6B 119.9 . . ?
C5B C6B C1B 120.3(5) . . ?
C5B C6B H6B 119.9 . . ?
C4B C5B C6B 118.8(3) . . ?
C4B C5B H5B 120.6 . . ?
C6B C5B H5B 120.6 . . ?
C74 C0AA H0AA 119.9 . . ?
C74 C0AA C1AA 120.2(4) . . ?
C1AA C0AA H0AA 119.9 . . ?
C71 C1AA C0AA 119.4(5) . . ?
C71 C1AA H1AA 120.3 . . ?
C0AA C1AA H1AA 120.3 . . ?

_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 1.499
_oxdiff_exptl_absorpt_empirical_full_min 0.541
####################################################################### 
# 
# 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-143-Co
_database_code_depnum_ccdc_archive 'CCDC 2064340'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2019-12-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C184 H252 Co5 N8 O64 P12 Ti12'
_chemical_formula_sum            'C184 H252 Co5 N8 O64 P12 Ti12'
_chemical_formula_weight         4841.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O P Ti Co'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6628 2.8797 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3614 1.4656 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.2098(3)
_cell_length_b                   20.0403(4)
_cell_length_c                   20.4559(3)
_cell_angle_alpha                91.0310(10)
_cell_angle_beta                 96.493(2)
_cell_angle_gamma                107.469(2)
_cell_volume                     5900.5(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20611
_cell_measurement_temperature    100.2(5)
_cell_measurement_theta_max      60.3130
_cell_measurement_theta_min      2.6640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2503
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            90347
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.711
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.2(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  72.00   0.50    0.10    --   -1.41  19.00 150.00  108
  2  ω      5.00  33.00   0.50    0.20    --   72.65 -38.00  30.00   56
  3  ω     -2.00  24.00   0.50    0.20    --   72.65 -19.00   0.00   52
  4  ω     -2.00  26.00   0.50    0.20    --   72.65 -19.00 -60.00   56
  5  ω      2.00  65.00   0.50    0.20    --   72.65 -57.00-120.00  126
  6  ω     24.00  50.00   0.50    0.20    --   72.65 -83.00-143.00   52
  7  ω     21.00 106.00   0.50    0.20    --   72.65 -99.00-180.00  170
  8  ω      0.00  64.00   0.50    0.20    --   72.65 -57.00 -90.00  128
  9  ω     -3.00  26.00   0.50    0.20    --   72.65 -19.00 -90.00   58
 10  ω      1.00  45.00   0.50    0.20    --   72.65 -57.00-150.00   88
 11  ω    -38.00  23.00   0.50    0.10    --   -1.41 -83.00-143.00  122
 12  ω    -26.00  -1.00   0.50    0.20    --  -75.46  19.00 -90.00   50
 13  ω    -47.00  -5.00   0.50    0.20    --  -75.46  83.00 -21.00   84
 14  ω    -27.00  -2.00   0.50    0.20    --  -75.46  57.00  90.00   50
 15  ω    -64.00 -10.00   0.50    0.20    --  -75.46  57.00 120.00  108
 16  ω    -60.00 -32.00   0.50    0.20    --  -75.46  57.00  90.00   56
 17  ω    -98.00 -72.00   0.50    0.20    --  -75.46  83.00 -21.00   52
 18  ω    -89.00  -5.00   0.50    0.20    --  -75.46  77.00 -60.00  168
 19  ω    -27.00  -2.00   0.50    0.20    --  -75.46  19.00-180.00   50
 20  ω    -17.00   9.00   0.50    0.10    --   -1.41  83.00 -21.00   52
 21  ω      6.00  31.00   0.50    0.20    --   72.65 -77.00 150.00   50
 22  ω     58.00  88.00   0.50    0.20    --   72.65 -77.00 150.00   60
 23  ω     57.00 107.00   0.50    0.20    --   72.65-125.00 120.00  100
 24  ω      0.00  43.00   0.50    0.20    --   72.65 -38.00  60.00   86
 25  ω    -15.00  68.00   0.50    0.10    --   -1.41  57.00  30.00  166
 26  ω     83.00 146.00   0.50    0.20    --   72.65  83.00 -21.00  126
 27  ω     49.00 145.00   0.50    0.20    --   72.65  77.00 -30.00  192
 28  ω    -93.00 -23.00   0.50    0.20    --  -75.46 125.00  90.00  140
 29  ω   -106.00 -28.00   0.50    0.20    --  -75.46 125.00 -30.00  156
 30  ω   -107.00 -21.00   0.50    0.20    --  -75.46 125.00   0.00  172
 31  ω   -124.00 -98.00   0.50    0.20    --  -75.46 -83.00-143.00   52
 32  ω   -135.00 -97.00   0.50    0.20    --  -75.46 -99.00 -30.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0352741000
_diffrn_orient_matrix_UB_12      -0.0688130000
_diffrn_orient_matrix_UB_13      0.0073267000
_diffrn_orient_matrix_UB_21      -0.0551974000
_diffrn_orient_matrix_UB_22      -0.0064507000
_diffrn_orient_matrix_UB_23      -0.0570999000
_diffrn_orient_matrix_UB_31      0.0660529000
_diffrn_orient_matrix_UB_32      -0.0120765000
_diffrn_orient_matrix_UB_33      -0.0322571000
_diffrn_oxdiff_digest_frames     
;
018663b58ea6d1b004f2923a56e4cf919c030628e0d
;
_diffrn_oxdiff_digest_hkl        
;
01ff01b17fdaa220c56723b716bd81c1858080
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19182
_reflns_number_total             26474
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.114
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         26474
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0867
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1095P)²+25.8981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2288
_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. Uiso/Uaniso restraints and constraints
Uanis(C3B) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C3C) \\sim Ueq, Uanis(C2U) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C3B) = Uanis(C37) = Uanis(C36)
Uanis(C7) = Uanis(C8) = Uanis(C2U)
3.a Ternary CH refined with riding coordinates:
 C1O(H1O), C1S(H1S), C1T(H1T), C1Y(H1Y), C21(H21), C25(H25), C2O(H2O),
 C2U(H2U), C32(H32), C35(H35), C37(H37), C38(H38)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C11(H11), C14(H14), C15(H15), C16(H16), C18(H18), C1D(H1D),
 C1F(H1F), C1G(H1G), C1H(H1H), C1I(H1I), C1J(H1J), C1L(H1L), C1P(H1P), C1Q(H1Q),
  C1R(H1R), C1U(H1U), C1V(H1V), C1W(H1W), C1X(H1X), C1Z(H1Z), C20(H20),
 C22(H22), C23(H23), C26(H26), C27(H27), C29(H29), C2A(H2A), C2B(H2B), C2C(H2C),
  C2D(H2D), C2E(H2E), C2F(H2F), C2G(H2G), C2H(H2H), C2K(H2K), C2L(H2L),
 C2N(H2N), C2P(H2P), C2Y(H2Y), C2Z(H2Z)
3.c Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C2I(H2IA,H2IB,
 H2IC), C2J(H2JA,H2JB,H2JC), C2M(H2MA,H2MB,H2MC), C2Q(H2QA,H2QB,H2QC), C2R(H2RA,
 H2RB,H2RC), C2T(H2TA,H2TB,H2TC), C2V(H2VA,H2VB,H2VC), C2W(H2WA,H2WB,H2WC),
 C2X(H2XA,H2XB,H2XC), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C3A(H3AA,
 H3AB,H3AC), C3B(H3BA,H3BB,H3BC), C3C(H3CA,H3CB,H3CC), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Co2 Co 0.78387(5) 0.51601(4) 0.62255(4) 0.02205(17) Uani 1 1 d . . . . .
Co7 Co 0.71173(5) 0.87113(4) 0.04701(4) 0.02093(17) Uani 1 1 d . . . . .
Co3 Co 1.0000 1.0000 0.5000 0.0330(3) Uani 1 2 d S T P . .
Ti4 Ti 0.56831(6) 0.70946(5) -0.08544(5) 0.0235(2) Uani 1 1 d . . . . .
Ti5 Ti 0.76857(6) 0.78308(5) -0.11764(5) 0.0225(2) Uani 1 1 d . . . . .
Ti6 Ti 0.61332(7) 0.85499(5) -0.14394(5) 0.0248(2) Uani 1 1 d . . . . .
Ti7 Ti 0.83190(7) 0.33688(5) 0.66869(5) 0.0269(2) Uani 1 1 d . . . . .
Ti2 Ti 0.67176(7) 0.36154(5) 0.73884(5) 0.0263(2) Uani 1 1 d . . . . .
Ti3 Ti 0.63720(7) 0.31603(6) 0.58995(5) 0.0311(2) Uani 1 1 d . . . . .
P1 P 0.73773(9) 0.72491(7) 0.02222(7) 0.0218(3) Uani 1 1 d . . . . .
P2 P 0.80741(9) 0.94144(7) -0.06867(7) 0.0220(3) Uani 1 1 d . . . . .
P3 P 0.86628(9) 0.47617(7) 0.75499(6) 0.0215(3) Uani 1 1 d . . . . .
P4 P 0.81579(10) 0.40404(8) 0.53165(7) 0.0266(3) Uani 1 1 d . . . . .
P5 P 0.57947(10) 0.44453(8) 0.63859(7) 0.0268(3) Uani 1 1 d . . . . .
P6 P 0.50963(10) 0.82974(8) -0.01788(7) 0.0257(3) Uani 1 1 d . . . . .
O O 0.6652(2) 0.80285(18) -0.07630(17) 0.0213(7) Uani 1 1 d . . . . .
O22 O 0.8595(2) 0.53275(18) 0.70863(17) 0.0226(7) Uani 1 1 d . . . . .
O3 O 0.7415(2) 0.78624(18) 0.06742(18) 0.0228(8) Uani 1 1 d . . . . .
O21 O 0.8005(2) 0.74508(18) -0.03299(18) 0.0225(7) Uani 1 1 d . . . . .
O20 O 0.9052(3) 0.42269(19) 0.72380(18) 0.0256(8) Uani 1 1 d . . . . .
O5 O 0.5336(3) 0.8707(2) -0.07971(19) 0.0280(8) Uani 1 1 d . . . . .
O6 O 0.8440(3) 0.88164(18) -0.08905(18) 0.0236(8) Uani 1 1 d . . . . .
O1 O 0.6640(3) 0.69323(19) -0.13842(19) 0.0261(8) Uani 1 1 d . . . . .
O7 O 0.8243(3) 0.4798(2) 0.54581(18) 0.0279(8) Uani 1 1 d . . . . .
O8 O 0.7979(3) 0.94392(19) 0.00358(18) 0.0252(8) Uani 1 1 d . . . . .
O9 O 0.8727(3) 0.37604(19) 0.58500(19) 0.0267(8) Uani 1 1 d . . . . .
O10 O 0.4957(2) 0.7514(2) -0.03239(18) 0.0260(8) Uani 1 1 d . . . . .
O2 O 0.5261(3) 0.7579(2) -0.16316(18) 0.0278(8) Uani 1 1 d . . . . .
O27 O 0.7314(3) 0.38216(19) 0.65582(18) 0.0246(8) Uani 1 1 d . . . . .
O11 O 0.6538(2) 0.5096(2) 0.62431(18) 0.0267(8) Uani 1 1 d . . . . .
O12 O 0.5803(3) 0.8614(2) 0.04095(19) 0.0268(8) Uani 1 1 d . . . . .
O13 O 0.7746(3) 0.44029(19) 0.78176(17) 0.0245(8) Uani 1 1 d . . . . .
O4 O 0.7078(3) 0.8245(2) -0.19115(18) 0.0270(8) Uani 1 1 d . . . . .
O14 O 0.5962(3) 0.4213(2) 0.70895(18) 0.0277(8) Uani 1 1 d . . . . .
O15 O 0.7170(3) 0.93834(19) -0.11226(18) 0.0247(8) Uani 1 1 d . . . . .
O16 O 0.6206(3) 0.3336(2) 0.80972(19) 0.0311(9) Uani 1 1 d . . . . .
O17 O 0.7140(3) 0.3576(2) 0.52153(19) 0.0305(9) Uani 1 1 d . . . . .
O24 O 0.7619(3) 0.3050(2) 0.7451(2) 0.0312(9) Uani 1 1 d . . . . .
O18 O 0.5680(3) 0.3842(2) 0.58737(19) 0.0302(9) Uani 1 1 d . . . . .
O19 O 0.5671(3) 0.8963(2) -0.2092(2) 0.0334(9) Uani 1 1 d . . . . .
O26 O 0.5873(3) 0.2853(2) 0.6741(2) 0.0337(9) Uani 1 1 d . . . . .
O1A O 0.4862(3) 0.6254(2) -0.0971(2) 0.0322(9) Uani 1 1 d . . . . .
O1B O 0.6380(2) 0.68440(19) -0.00722(18) 0.0240(8) Uani 1 1 d . . . . .
O1C O 0.9207(3) 0.2968(2) 0.6803(2) 0.0358(10) Uani 1 1 d . . . . .
O1D O 0.8587(3) 0.7635(2) -0.1532(2) 0.0313(9) Uani 1 1 d . . . . .
O25 O 0.7294(3) 0.2626(2) 0.6124(2) 0.0344(9) Uani 1 1 d . . . . .
O1E O 0.5525(3) 0.2550(3) 0.5340(2) 0.0469(12) Uani 1 1 d . . . . .
N8 N 0.8221(3) 0.6166(2) 0.5879(2) 0.0269(10) Uani 1 1 d . . . . .
N9 N 0.7614(3) 0.9150(2) 0.1420(2) 0.0278(10) Uani 1 1 d . . . . .
N10 N 0.9189(4) 0.9143(2) 0.4495(2) 0.0350(12) Uani 1 1 d . . . . .
N11 N 0.9871(4) 1.0552(3) 0.4221(2) 0.0403(13) Uani 1 1 d . . . . .
C C 0.9473(4) 0.5177(3) 0.8252(3) 0.0258(11) Uani 1 1 d . . . . .
C1 C 0.8889(4) 1.0231(3) -0.0856(3) 0.0258(11) Uani 1 1 d . . . . .
C2 C 0.9554(4) 1.0638(3) -0.0362(3) 0.0264(11) Uani 1 1 d . . . . .
H2 H 0.9594 1.0478 0.0061 0.032 Uiso 1 1 calc R . . . .
C3 C 0.9183(4) 0.4555(3) 0.4296(3) 0.0303(12) Uani 1 1 d . . . . .
H3 H 0.9323 0.4993 0.4513 0.036 Uiso 1 1 calc R . . . .
C4 C 0.7815(4) 0.6678(3) 0.0743(3) 0.0256(11) Uani 1 1 d . . . . .
C5 C 0.8601(4) 0.3967(3) 0.4550(3) 0.0310(12) Uani 1 1 d . . . . .
C11 C 1.0154(4) 1.1276(3) -0.0497(3) 0.0299(12) Uani 1 1 d . . . . .
H11 H 1.0600 1.1542 -0.0168 0.036 Uiso 1 1 calc R . . . .
C12 C 0.8788(4) 0.9076(3) 0.3849(3) 0.0341(14) Uani 1 1 d . . . . .
C13 C 0.8839(4) 0.7532(3) 0.5491(3) 0.0335(14) Uani 1 1 d . . . . .
C14 C 0.8522(4) 0.9447(4) 0.1568(3) 0.0364(14) Uani 1 1 d . . . . .
H14 H 0.8888 0.9551 0.1226 0.044 Uiso 1 1 calc R . . . .
C15 C 0.7472(5) 0.9175(3) 0.2569(3) 0.0367(14) Uani 1 1 d . . . . .
H15 H 0.7086 0.9083 0.2900 0.044 Uiso 1 1 calc R . . . .
C16 C 0.9558(4) 0.4483(3) 0.3715(3) 0.0326(13) Uani 1 1 d . . . . .
H16 H 0.9946 0.4874 0.3544 0.039 Uiso 1 1 calc R . . . .
C17 C 0.8924(5) 0.8475(3) 0.4709(3) 0.0347(14) Uani 1 1 d . . . . .
C18 C 0.9182(4) 0.5220(3) 0.8869(3) 0.0345(14) Uani 1 1 d . . . . .
H18 H 0.8562 0.5016 0.8925 0.041 Uiso 1 1 calc R . . . .
C19 C 0.8868(5) 0.9624(3) 0.3421(3) 0.0374(15) Uani 1 1 d . . . . .
C1A C 0.8414(5) 0.9464(3) 0.2730(3) 0.0364(14) Uani 1 1 d . . . . .
C1B C 0.4008(4) 0.8380(3) 0.0006(3) 0.0330(13) Uani 1 1 d . . . . .
C1C C 0.4712(4) 0.4639(3) 0.6318(3) 0.0306(12) Uani 1 1 d . . . . .
C1D C 0.8829(5) 1.0476(4) -0.1482(3) 0.0452(17) Uani 1 1 d . . . . .
H1D H 0.8381 1.0211 -0.1811 0.054 Uiso 1 1 calc R . . . .
C1E C 0.9195(5) 0.8277(3) 0.5325(3) 0.0373(15) Uani 1 1 d . . . . .
C1F C 0.8350(5) 0.7986(3) 0.4203(3) 0.0365(15) Uani 1 1 d . . . . .
H1F H 0.8084 0.7507 0.4237 0.044 Uiso 1 1 calc R . . . .
C1G C 0.7097(4) 0.9023(3) 0.1920(3) 0.0327(13) Uani 1 1 d . . . . .
H1G H 0.6457 0.8823 0.1823 0.039 Uiso 1 1 calc R . . . .
C1H C 0.8268(4) 0.8359(3) 0.3664(3) 0.0347(14) Uani 1 1 d . . . . .
H1H H 0.7939 0.8183 0.3254 0.042 Uiso 1 1 calc R . . . .
C1I C 1.0400(4) 0.5476(3) 0.8188(3) 0.0332(13) Uani 1 1 d . . . . .
H1I H 1.0609 0.5444 0.7782 0.040 Uiso 1 1 calc R . . . .
C1J C 0.4348(4) 0.4783(4) 0.6870(3) 0.0395(15) Uani 1 1 d . . . . .
H1J H 0.4657 0.4767 0.7286 0.047 Uiso 1 1 calc R . . . .
C1K C 1.0225(5) 1.1264(3) 0.4181(3) 0.0460(18) Uani 1 1 d . . . . .
C1L C 0.3190(4) 0.7825(3) -0.0116(3) 0.0362(14) Uani 1 1 d . . . . .
H1L H 0.3202 0.7399 -0.0295 0.043 Uiso 1 1 calc R . . . .
C1M C 0.7197(5) 0.5922(3) -0.1253(4) 0.0423(16) Uani 1 1 d . . . . .
H1MA H 0.7833 0.6210 -0.1210 0.063 Uiso 1 1 calc GR . . . .
H1MB H 0.7145 0.5470 -0.1446 0.063 Uiso 1 1 calc GR . . . .
H1MC H 0.6989 0.5870 -0.0825 0.063 Uiso 1 1 calc GR . . . .
C1N C 0.9354(5) 1.0311(3) 0.3611(3) 0.0442(17) Uani 1 1 d . . . . .
C1O C 0.6611(4) 0.6259(3) -0.1683(3) 0.0340(14) Uani 1 1 d . . . . .
H1O H 0.5968 0.5954 -0.1715 0.041 Uiso 1 1 calc R . . . .
C1P C 0.7489(5) 0.6537(3) 0.1345(3) 0.0376(14) Uani 1 1 d . . . . .
H1P H 0.7023 0.6715 0.1456 0.045 Uiso 1 1 calc R . . . .
C1Q C 0.9353(5) 0.3835(4) 0.3396(3) 0.0408(15) Uani 1 1 d . . . . .
H1Q H 0.9611 0.3786 0.3014 0.049 Uiso 1 1 calc R . . . .
C1R C 0.8504(4) 0.6405(3) 0.0582(3) 0.0317(13) Uani 1 1 d . . . . .
H1R H 0.8728 0.6491 0.0177 0.038 Uiso 1 1 calc R . . . .
C1S C 0.5913(5) 0.3193(3) 0.8731(3) 0.0387(15) Uani 1 1 d . . . . .
H1S H 0.5937 0.2723 0.8835 0.046 Uiso 1 1 calc R . . . .
C1T C 0.5001(5) 0.2335(3) 0.6814(4) 0.0474(18) Uani 1 1 d . . . . .
H1T H 0.4816 0.2061 0.6393 0.057 Uiso 1 1 calc R . . . .
C1U C 0.8945(5) 0.9609(4) 0.2206(3) 0.0414(16) Uani 1 1 d . . . . .
H1U H 0.9585 0.9815 0.2289 0.050 Uiso 1 1 calc R . . . .
C1V C 0.8862(5) 0.6003(4) 0.1020(3) 0.0432(16) Uani 1 1 d . . . . .
H1V H 0.9324 0.5820 0.0911 0.052 Uiso 1 1 calc R . . . .
C1W C 0.8912(5) 0.6364(4) 0.5510(4) 0.0455(17) Uani 1 1 d . . . . .
H1W H 0.9188 0.6035 0.5381 0.055 Uiso 1 1 calc R . . . .
C1X C 0.8389(5) 0.3321(4) 0.4216(3) 0.0443(16) Uani 1 1 d . . . . .
H1X H 0.7990 0.2930 0.4379 0.053 Uiso 1 1 calc R . . . .
C1Y C 0.7393(5) 0.8538(4) -0.2518(3) 0.0459(17) Uani 1 1 d . . . . .
H1Y H 0.7307 0.9003 -0.2496 0.055 Uiso 1 1 calc R . . . .
C1Z C 0.9238(5) 0.7044(4) 0.5311(4) 0.0448(17) Uani 1 1 d . . . . .
H1Z H 0.9725 0.7165 0.5056 0.054 Uiso 1 1 calc R . . . .
C20 C 0.3520(5) 0.4954(4) 0.6811(4) 0.0441(16) Uani 1 1 d . . . . .
H20 H 0.3282 0.5055 0.7187 0.053 Uiso 1 1 calc R . . . .
C21 C 0.7818(5) 0.2653(3) 0.8006(3) 0.0421(16) Uani 1 1 d . . . . .
H21 H 0.7309 0.2595 0.8275 0.051 Uiso 1 1 calc R . . . .
C22 C 1.1029(5) 0.5826(3) 0.8726(4) 0.0434(16) Uani 1 1 d . . . . .
H22 H 1.1652 0.6028 0.8675 0.052 Uiso 1 1 calc R . . . .
C23 C 0.7836(6) 0.6138(4) 0.1784(4) 0.0493(18) Uani 1 1 d . . . . .
H23 H 0.7609 0.6047 0.2187 0.059 Uiso 1 1 calc R . . . .
C24 C 0.6866(5) 0.6353(4) -0.2376(4) 0.0486(18) Uani 1 1 d . . . . .
H24A H 0.6453 0.6560 -0.2627 0.073 Uiso 1 1 calc GR . . . .
H24B H 0.6813 0.5905 -0.2580 0.073 Uiso 1 1 calc GR . . . .
H24C H 0.7493 0.6653 -0.2362 0.073 Uiso 1 1 calc GR . . . .
C25 C 0.4450(4) 0.7380(4) -0.2128(3) 0.0410(15) Uani 1 1 d . . . . .
H25 H 0.4519 0.7752 -0.2440 0.049 Uiso 1 1 calc R . . . .
C26 C 0.4237(5) 0.4656(4) 0.5712(3) 0.0491(18) Uani 1 1 d . . . . .
H26 H 0.4468 0.4547 0.5335 0.059 Uiso 1 1 calc R . . . .
C27 C 1.0088(5) 1.1513(4) -0.1120(4) 0.0476(18) Uani 1 1 d . . . . .
H27 H 1.0484 1.1944 -0.1211 0.057 Uiso 1 1 calc R . . . .
C28 C 0.4409(6) 0.6720(4) -0.2501(4) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.4970 0.6789 -0.2699 0.083 Uiso 1 1 calc GR . . . .
H28B H 0.3886 0.6601 -0.2838 0.083 Uiso 1 1 calc GR . . . .
H28C H 0.4345 0.6347 -0.2204 0.083 Uiso 1 1 calc GR . . . .
C29 C 1.0734(6) 0.5872(4) 0.9326(4) 0.051(2) Uani 1 1 d . . . . .
H29 H 1.1153 0.6108 0.9684 0.062 Uiso 1 1 calc R . . . .
C2A C 0.7818(6) 0.6633(3) 0.6029(4) 0.055(2) Uani 1 1 d . . . . .
H2A H 0.7310 0.6495 0.6265 0.066 Uiso 1 1 calc R . . . .
C2B C 0.3058(5) 0.4975(4) 0.6206(4) 0.0504(18) Uani 1 1 d . . . . .
H2B H 0.2502 0.5084 0.6166 0.061 Uiso 1 1 calc R . . . .
C2C C 0.9906(6) 1.1475(4) 0.3555(3) 0.058(2) Uani 1 1 d . . . . .
H2C H 1.0041 1.1931 0.3418 0.070 Uiso 1 1 calc R . . . .
C2D C 0.9814(5) 0.5568(4) 0.9397(3) 0.0490(18) Uani 1 1 d . . . . .
H2D H 0.9613 0.5596 0.9807 0.059 Uiso 1 1 calc R . . . .
C2E C 0.8526(6) 0.5878(4) 0.1614(4) 0.055(2) Uani 1 1 d . . . . .
H2E H 0.8770 0.5613 0.1910 0.067 Uiso 1 1 calc R . . . .
C2F C 0.9380(6) 1.0897(4) 0.3204(3) 0.060(2) Uani 1 1 d . . . . .
H2F H 0.9084 1.0875 0.2777 0.072 Uiso 1 1 calc R . . . .
C2G C 0.3425(5) 0.4832(5) 0.5650(4) 0.059(2) Uani 1 1 d . . . . .
H2G H 0.3123 0.4856 0.5234 0.071 Uiso 1 1 calc R . . . .
C2H C 0.3975(5) 0.9006(4) 0.0282(4) 0.056(2) Uani 1 1 d . . . . .
H2H H 0.4519 0.9376 0.0380 0.067 Uiso 1 1 calc R . . . .
C2I C 0.8677(5) 0.3069(4) 0.8427(4) 0.0493(18) Uani 1 1 d . . . . .
H2IA H 0.9194 0.3161 0.8177 0.074 Uiso 1 1 calc GR . . . .
H2IB H 0.8788 0.2809 0.8801 0.074 Uiso 1 1 calc GR . . . .
H2IC H 0.8604 0.3504 0.8575 0.074 Uiso 1 1 calc GR . . . .
C2J C 0.4255(5) 0.2678(4) 0.6873(5) 0.063(2) Uani 1 1 d . . . . .
H2JA H 0.4409 0.2973 0.7271 0.094 Uiso 1 1 calc GR . . . .
H2JB H 0.3671 0.2323 0.6886 0.094 Uiso 1 1 calc GR . . . .
H2JC H 0.4211 0.2955 0.6501 0.094 Uiso 1 1 calc GR . . . .
C2K C 0.2368(5) 0.7905(4) 0.0028(4) 0.055(2) Uani 1 1 d . . . . .
H2K H 0.1825 0.7531 -0.0056 0.066 Uiso 1 1 calc R . . . .
C2L C 0.8759(6) 0.3252(4) 0.3646(4) 0.0511(19) Uani 1 1 d . . . . .
H2L H 0.8612 0.2815 0.3427 0.061 Uiso 1 1 calc R . . . .
C2M C 0.6703(6) 0.8169(5) -0.3090(4) 0.062(2) Uani 1 1 d . . . . .
H2MA H 0.6704 0.7692 -0.3135 0.093 Uiso 1 1 calc GR . . . .
H2MB H 0.6868 0.8400 -0.3486 0.093 Uiso 1 1 calc GR . . . .
H2MC H 0.6094 0.8179 -0.3017 0.093 Uiso 1 1 calc GR . . . .
C2N C 0.9425(5) 1.1107(4) -0.1621(4) 0.060(2) Uani 1 1 d . . . . .
H2N H 0.9390 1.1265 -0.2045 0.072 Uiso 1 1 calc R . . . .
C2O C 0.4329(5) 0.5603(4) -0.0718(5) 0.057(2) Uani 1 1 d . . . . .
H2O H 0.4479 0.5652 -0.0237 0.068 Uiso 1 1 calc R . . . .
C2P C 0.8109(7) 0.7311(4) 0.5856(4) 0.067(3) Uani 1 1 d . . . . .
H2P H 0.7812 0.7626 0.5985 0.081 Uiso 1 1 calc R . . . .
C2Q C 0.4939(6) 0.3202(5) 0.8734(5) 0.067(2) Uani 1 1 d . . . . .
H2QA H 0.4882 0.3638 0.8575 0.100 Uiso 1 1 calc GR . . . .
H2QB H 0.4778 0.3156 0.9175 0.100 Uiso 1 1 calc GR . . . .
H2QC H 0.4528 0.2821 0.8454 0.100 Uiso 1 1 calc GR . . . .
C2R C 0.3339(6) 0.5520(5) -0.0859(5) 0.072(3) Uani 1 1 d . . . . .
H2RA H 0.3208 0.5916 -0.0668 0.109 Uiso 1 1 calc GR . . . .
H2RB H 0.2990 0.5099 -0.0676 0.109 Uiso 1 1 calc GR . . . .
H2RC H 0.3166 0.5491 -0.1328 0.109 Uiso 1 1 calc GR . . . .
C2T C 0.6587(7) 0.3709(5) 0.9228(4) 0.065(2) Uani 1 1 d . . . . .
H2TA H 0.7208 0.3710 0.9179 0.097 Uiso 1 1 calc GR . . . .
H2TB H 0.6452 0.3580 0.9664 0.097 Uiso 1 1 calc GR . . . .
H2TC H 0.6533 0.4169 0.9160 0.097 Uiso 1 1 calc GR . . . .
C2U C 0.5322(12) 0.9435(9) -0.2451(9) 0.139(3) Uani 1 1 d . U . . .
H2U H 0.4988 0.9226 -0.2880 0.167 Uiso 1 1 calc R . . . .
C2V C 0.3592(5) 0.7328(6) -0.1801(4) 0.069(3) Uani 1 1 d . . . . .
H2VA H 0.3495 0.6952 -0.1507 0.103 Uiso 1 1 calc GR . . . .
H2VB H 0.3063 0.7238 -0.2132 0.103 Uiso 1 1 calc GR . . . .
H2VC H 0.3672 0.7760 -0.1558 0.103 Uiso 1 1 calc GR . . . .
C2W C 0.7767(7) 0.1933(4) 0.7761(5) 0.066(2) Uani 1 1 d . . . . .
H2WA H 0.7189 0.1728 0.7486 0.100 Uiso 1 1 calc GR . . . .
H2WB H 0.7806 0.1648 0.8129 0.100 Uiso 1 1 calc GR . . . .
H2WC H 0.8273 0.1960 0.7511 0.100 Uiso 1 1 calc GR . . . .
C2X C 0.4649(6) 0.5021(4) -0.0947(4) 0.056(2) Uani 1 1 d . . . . .
H2XA H 0.4506 0.4950 -0.1417 0.084 Uiso 1 1 calc GR . . . .
H2XB H 0.4341 0.4600 -0.0743 0.084 Uiso 1 1 calc GR . . . .
H2XC H 0.5308 0.5134 -0.0828 0.084 Uiso 1 1 calc GR . . . .
C2Y C 0.3142(6) 0.9085(5) 0.0412(6) 0.079(3) Uani 1 1 d . . . . .
H2Y H 0.3121 0.9513 0.0581 0.094 Uiso 1 1 calc R . . . .
C2Z C 0.2335(6) 0.8523(5) 0.0291(6) 0.076(3) Uani 1 1 d . . . . .
H2Z H 0.1773 0.8570 0.0390 0.091 Uiso 1 1 calc R . . . .
C30 C 0.5104(6) 0.1845(5) 0.7294(5) 0.074(3) Uani 1 1 d . . . . .
H30A H 0.5631 0.1693 0.7228 0.112 Uiso 1 1 calc GR . . . .
H30B H 0.4554 0.1447 0.7249 0.112 Uiso 1 1 calc GR . . . .
H30C H 0.5196 0.2064 0.7728 0.112 Uiso 1 1 calc GR . . . .
C31 C 1.0741(6) 0.3520(6) 0.6520(5) 0.079(3) Uani 1 1 d . . . . .
H31A H 1.0438 0.3644 0.6124 0.118 Uiso 1 1 calc GR . . . .
H31B H 1.1282 0.3404 0.6422 0.118 Uiso 1 1 calc GR . . . .
H31C H 1.0922 0.3908 0.6840 0.118 Uiso 1 1 calc GR . . . .
C32 C 0.4892(8) 0.2412(6) 0.4747(5) 0.083(3) Uani 1 1 d . U . . .
H32 H 0.4297 0.2046 0.4756 0.100 Uiso 1 1 calc R . . . .
C33 C 0.8355(7) 0.8692(7) -0.2558(4) 0.096(4) Uani 1 1 d . . . . .
H33A H 0.8699 0.8883 -0.2139 0.143 Uiso 1 1 calc GR . . . .
H33B H 0.8531 0.9026 -0.2887 0.143 Uiso 1 1 calc GR . . . .
H33C H 0.8490 0.8270 -0.2676 0.143 Uiso 1 1 calc GR . . . .
C34 C 1.0430(6) 0.2543(5) 0.7255(5) 0.068(3) Uani 1 1 d . . . . .
H34A H 1.0368 0.2714 0.7683 0.101 Uiso 1 1 calc GR . . . .
H34B H 1.1071 0.2587 0.7228 0.101 Uiso 1 1 calc GR . . . .
H34C H 1.0066 0.2059 0.7185 0.101 Uiso 1 1 calc GR . . . .
C35 C 1.0120(7) 0.2931(7) 0.6777(7) 0.102(4) Uani 1 1 d . . . . .
H35 H 0.9996 0.2597 0.6397 0.122 Uiso 1 1 calc R . . . .
C36 C 0.9561(8) 0.7132(6) -0.2094(6) 0.0927(19) Uani 1 1 d . U . . .
H36A H 0.9255 0.6652 -0.2015 0.139 Uiso 1 1 calc GR . . . .
H36B H 1.0201 0.7191 -0.2140 0.139 Uiso 1 1 calc GR . . . .
H36C H 0.9263 0.7257 -0.2492 0.139 Uiso 1 1 calc GR . . . .
C37 C 0.9506(8) 0.7587(6) -0.1537(6) 0.0927(19) Uani 1 1 d . U . . .
H37 H 0.9562 0.7299 -0.1162 0.111 Uiso 1 1 calc R . . . .
C38 C 0.7308(7) 0.2003(5) 0.5785(7) 0.101(5) Uani 1 1 d . . . . .
H38 H 0.7020 0.2112 0.5364 0.121 Uiso 1 1 calc R . . . .
C39 C 0.6509(9) 0.1405(5) 0.5879(6) 0.095(4) Uani 1 1 d . . . . .
H39A H 0.6662 0.1167 0.6258 0.142 Uiso 1 1 calc GR . . . .
H39B H 0.6349 0.1089 0.5496 0.142 Uiso 1 1 calc GR . . . .
H39C H 0.5991 0.1568 0.5946 0.142 Uiso 1 1 calc GR . . . .
C3A C 0.8115(10) 0.1980(5) 0.5534(7) 0.119(6) Uani 1 1 d . . . . .
H3AA H 0.8498 0.2448 0.5482 0.179 Uiso 1 1 calc GR . . . .
H3AB H 0.7952 0.1724 0.5114 0.179 Uiso 1 1 calc GR . . . .
H3AC H 0.8449 0.1752 0.5833 0.179 Uiso 1 1 calc GR . . . .
C3B C 1.0216(8) 0.8232(6) -0.1331(6) 0.0927(19) Uani 1 1 d . U . . .
H3BA H 1.0243 0.8556 -0.1674 0.139 Uiso 1 1 calc GR . . . .
H3BB H 1.0804 0.8145 -0.1245 0.139 Uiso 1 1 calc GR . . . .
H3BC H 1.0076 0.8426 -0.0938 0.139 Uiso 1 1 calc GR . . . .
C3C C 0.4858(10) 0.3059(7) 0.4412(7) 0.119(5) Uani 1 1 d . U . . .
H3CA H 0.4986 0.3440 0.4735 0.179 Uiso 1 1 calc GR . . . .
H3CB H 0.4252 0.2984 0.4175 0.179 Uiso 1 1 calc GR . . . .
H3CC H 0.5315 0.3170 0.4111 0.179 Uiso 1 1 calc GR . . . .
C6 C 0.5618(18) 0.2256(13) 0.4205(12) 0.232(11) Uani 1 1 d . U . . .
H6A H 0.6200 0.2624 0.4267 0.348 Uiso 1 1 calc GR . . . .
H6B H 0.5331 0.2244 0.3760 0.348 Uiso 1 1 calc GR . . . .
H6C H 0.5724 0.1815 0.4288 0.348 Uiso 1 1 calc GR . . . .
C7 C 0.4700(11) 0.9692(9) -0.2027(8) 0.139(3) Uani 1 1 d . U . . .
H7A H 0.5080 1.0065 -0.1723 0.209 Uiso 1 1 calc GR . . . .
H7B H 0.4361 0.9312 -0.1787 0.209 Uiso 1 1 calc GR . . . .
H7C H 0.4271 0.9860 -0.2307 0.209 Uiso 1 1 calc GR . . . .
C8 C 0.5988(11) 1.0061(9) -0.2511(8) 0.139(3) Uani 1 1 d . U . . .
H8A H 0.6145 1.0325 -0.2095 0.209 Uiso 1 1 calc GR . . . .
H8B H 0.5752 1.0323 -0.2837 0.209 Uiso 1 1 calc GR . . . .
H8C H 0.6532 0.9974 -0.2641 0.209 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 O22 1.956(4) . ?
Co2 O7 1.953(4) . ?
Co2 O11 1.948(4) . ?
Co2 N8 2.083(5) . ?
Co7 O3 1.929(4) . ?
Co7 O8 1.949(4) . ?
Co7 O12 1.939(4) . ?
Co7 N9 2.079(4) . ?
Co3 N10 1.978(5) . ?
Co3 N10 1.978(5) 2_776 ?
Co3 N11 1.980(5) . ?
Co3 N11 1.980(5) 2_776 ?
Ti4 Ti5 3.1110(13) . ?
Ti4 Ti6 3.0851(14) . ?
Ti4 O 1.994(4) . ?
Ti4 O1 2.007(4) . ?
Ti4 O10 1.975(4) . ?
Ti4 O2 2.019(4) . ?
Ti4 O1A 1.764(4) . ?
Ti4 O1B 1.975(4) . ?
Ti5 Ti6 3.1185(13) . ?
Ti5 O 2.002(4) . ?
Ti5 O21 1.973(4) . ?
Ti5 O6 2.002(4) . ?
Ti5 O1 2.013(4) . ?
Ti5 O4 1.998(4) . ?
Ti5 O1D 1.761(4) . ?
Ti6 O 1.982(4) . ?
Ti6 O5 1.967(4) . ?
Ti6 O2 2.002(4) . ?
Ti6 O4 2.048(4) . ?
Ti6 O15 1.961(4) . ?
Ti6 O19 1.772(4) . ?
Ti7 Ti2 3.1183(14) . ?
Ti7 Ti3 3.1134(15) . ?
Ti7 O20 1.991(4) . ?
Ti7 O9 1.982(4) . ?
Ti7 O27 1.995(4) . ?
Ti7 O24 1.997(4) . ?
Ti7 O1C 1.764(4) . ?
Ti7 O25 2.028(4) . ?
Ti2 Ti3 3.1040(14) . ?
Ti2 O27 2.006(4) . ?
Ti2 O13 1.966(4) . ?
Ti2 O14 1.955(4) . ?
Ti2 O16 1.745(4) . ?
Ti2 O24 2.019(4) . ?
Ti2 O26 2.025(4) . ?
Ti3 O27 1.996(4) . ?
Ti3 O17 1.961(4) . ?
Ti3 O18 1.957(4) . ?
Ti3 O26 1.993(4) . ?
Ti3 O25 2.025(5) . ?
Ti3 O1E 1.771(4) . ?
P1 O3 1.508(4) . ?
P1 O21 1.542(4) . ?
P1 O1B 1.536(4) . ?
P1 C4 1.797(6) . ?
P2 O6 1.535(4) . ?
P2 O8 1.503(4) . ?
P2 O15 1.536(4) . ?
P2 C1 1.798(6) . ?
P3 O22 1.511(4) . ?
P3 O20 1.532(4) . ?
P3 O13 1.532(4) . ?
P3 C 1.794(6) . ?
P4 O7 1.504(4) . ?
P4 O9 1.534(4) . ?
P4 O17 1.536(4) . ?
P4 C5 1.795(6) . ?
P5 O11 1.506(4) . ?
P5 O14 1.538(4) . ?
P5 O18 1.542(4) . ?
P5 C1C 1.793(6) . ?
P6 O5 1.539(4) . ?
P6 O10 1.538(4) . ?
P6 O12 1.508(4) . ?
P6 C1B 1.794(6) . ?
O1 C1O 1.457(6) . ?
O2 C25 1.457(7) . ?
O4 C1Y 1.450(7) . ?
O16 C1S 1.425(7) . ?
O24 C21 1.453(7) . ?
O19 C2U 1.397(17) . ?
O26 C1T 1.443(7) . ?
O1A C2O 1.452(8) . ?
O1C C35 1.420(11) . ?
O1D C37 1.430(12) . ?
O25 C38 1.424(9) . ?
O1E C32 1.427(12) . ?
N8 C1W 1.332(8) . ?
N8 C2A 1.313(9) . ?
N9 C14 1.327(7) . ?
N9 C1G 1.342(7) . ?
N10 C12 1.378(7) . ?
N10 C17 1.374(7) . ?
N11 C1K 1.373(8) . ?
N11 C1N 1.393(8) . ?
C C18 1.392(8) . ?
C C1I 1.379(8) . ?
C1 C2 1.398(8) . ?
C1 C1D 1.383(8) . ?
C2 C11 1.383(8) . ?
C3 C5 1.393(8) . ?
C3 C16 1.397(8) . ?
C4 C1P 1.382(8) . ?
C4 C1R 1.388(8) . ?
C5 C1X 1.384(9) . ?
C11 C27 1.371(9) . ?
C12 C19 1.401(8) . ?
C12 C1H 1.438(8) . ?
C13 C1E 1.488(8) . ?
C13 C1Z 1.362(9) . ?
C13 C2P 1.375(10) . ?
C14 C1U 1.377(8) . ?
C15 C1A 1.374(9) . ?
C15 C1G 1.376(8) . ?
C16 C1Q 1.374(9) . ?
C17 C1E 1.383(8) . ?
C17 C1F 1.427(8) . ?
C18 C2D 1.384(9) . ?
C19 C1A 1.485(8) . ?
C19 C1N 1.379(9) . ?
C1A C1U 1.397(9) . ?
C1B C1L 1.391(9) . ?
C1B C2H 1.383(9) . ?
C1C C1J 1.375(9) . ?
C1C C26 1.369(9) . ?
C1D C2N 1.373(10) . ?
C1E C1K 1.386(8) 2_776 ?
C1F C1H 1.359(8) . ?
C1I C22 1.396(9) . ?
C1J C20 1.395(9) . ?
C1K C1E 1.386(8) 2_776 ?
C1K C2C 1.435(9) . ?
C1L C2K 1.370(9) . ?
C1M C1O 1.493(9) . ?
C1N C2F 1.444(9) . ?
C1O C24 1.512(9) . ?
C1P C23 1.376(9) . ?
C1Q C2L 1.391(10) . ?
C1R C1V 1.388(9) . ?
C1S C2Q 1.488(10) . ?
C1S C2T 1.499(11) . ?
C1T C2J 1.506(11) . ?
C1T C30 1.431(11) . ?
C1V C2E 1.369(10) . ?
C1W C1Z 1.388(9) . ?
C1X C2L 1.372(9) . ?
C1Y C2M 1.499(10) . ?
C1Y C33 1.416(12) . ?
C20 C2B 1.360(10) . ?
C21 C2I 1.486(10) . ?
C21 C2W 1.497(11) . ?
C22 C29 1.364(11) . ?
C23 C2E 1.378(11) . ?
C25 C28 1.495(10) . ?
C25 C2V 1.509(10) . ?
C26 C2G 1.376(10) . ?
C27 C2N 1.405(11) . ?
C29 C2D 1.375(11) . ?
C2A C2P 1.363(9) . ?
C2B C2G 1.383(11) . ?
C2C C2F 1.334(9) . ?
C2H C2Y 1.376(10) . ?
C2K C2Z 1.360(11) . ?
C2O C2R 1.459(11) . ?
C2O C2X 1.481(11) . ?
C2U C7 1.54(2) . ?
C2U C8 1.37(2) . ?
C2Y C2Z 1.388(12) . ?
C31 C35 1.423(13) . ?
C32 C3C 1.489(16) . ?
C32 C6 1.74(2) . ?
C34 C35 1.387(13) . ?
C36 C37 1.473(15) . ?
C37 C3B 1.432(15) . ?
C38 C39 1.461(14) . ?
C38 C3A 1.395(14) . ?

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
O22 Co2 N8 100.45(16) . . ?
O7 Co2 O22 121.52(16) . . ?
O7 Co2 N8 90.55(17) . . ?
O11 Co2 O22 115.14(15) . . ?
O11 Co2 O7 120.73(16) . . ?
O11 Co2 N8 95.37(18) . . ?
O3 Co7 O8 119.34(16) . . ?
O3 Co7 O12 114.01(16) . . ?
O3 Co7 N9 92.25(17) . . ?
O8 Co7 N9 95.38(17) . . ?
O12 Co7 O8 122.43(16) . . ?
O12 Co7 N9 102.78(17) . . ?
N10 Co3 N10 180.0(2) . 2_776 ?
N10 Co3 N11 90.3(2) 2_776 . ?
N10 Co3 N11 90.4(2) . 2_776 ?
N10 Co3 N11 89.6(2) . . ?
N10 Co3 N11 89.6(2) 2_776 2_776 ?
N11 Co3 N11 180.0 2_776 . ?
Ti6 Ti4 Ti5 60.44(3) . . ?
O Ti4 Ti5 38.97(10) . . ?
O Ti4 Ti6 38.97(10) . . ?
O Ti4 O1 77.79(15) . . ?
O Ti4 O2 78.07(15) . . ?
O1 Ti4 Ti5 39.37(10) . . ?
O1 Ti4 Ti6 85.67(12) . . ?
O1 Ti4 O2 87.46(16) . . ?
O10 Ti4 Ti5 125.77(12) . . ?
O10 Ti4 Ti6 81.31(12) . . ?
O10 Ti4 O 87.05(15) . . ?
O10 Ti4 O1 164.73(16) . . ?
O10 Ti4 O2 87.59(16) . . ?
O10 Ti4 O1B 93.45(15) . . ?
O2 Ti4 Ti5 85.67(11) . . ?
O2 Ti4 Ti6 39.69(11) . . ?
O1A Ti4 Ti5 137.80(14) . . ?
O1A Ti4 Ti6 140.84(14) . . ?
O1A Ti4 O 176.62(18) . . ?
O1A Ti4 O1 98.87(17) . . ?
O1A Ti4 O10 96.26(17) . . ?
O1A Ti4 O2 101.36(18) . . ?
O1A Ti4 O1B 93.44(18) . . ?
O1B Ti4 Ti5 81.56(11) . . ?
O1B Ti4 Ti6 125.68(11) . . ?
O1B Ti4 O 87.01(15) . . ?
O1B Ti4 O1 87.67(16) . . ?
O1B Ti4 O2 164.97(16) . . ?
Ti4 Ti5 Ti6 59.37(3) . . ?
O Ti5 Ti4 38.79(10) . . ?
O Ti5 Ti6 38.26(10) . . ?
O Ti5 O1 77.47(15) . . ?
O21 Ti5 Ti4 81.39(11) . . ?
O21 Ti5 Ti6 124.51(11) . . ?
O21 Ti5 O 86.48(15) . . ?
O21 Ti5 O6 93.92(15) . . ?
O21 Ti5 O1 87.88(16) . . ?
O21 Ti5 O4 164.48(15) . . ?
O6 Ti5 Ti4 125.35(11) . . ?
O6 Ti5 Ti6 81.21(11) . . ?
O6 Ti5 O 86.74(15) . . ?
O6 Ti5 O1 163.98(15) . . ?
O1 Ti5 Ti4 39.22(10) . . ?
O1 Ti5 Ti6 84.66(11) . . ?
O4 Ti5 Ti4 85.85(11) . . ?
O4 Ti5 Ti6 40.16(11) . . ?
O4 Ti5 O 78.02(15) . . ?
O4 Ti5 O6 86.25(15) . . ?
O4 Ti5 O1 87.81(16) . . ?
O1D Ti5 Ti4 139.95(14) . . ?
O1D Ti5 Ti6 142.91(15) . . ?
O1D Ti5 O 178.48(18) . . ?
O1D Ti5 O21 92.45(18) . . ?
O1D Ti5 O6 94.41(17) . . ?
O1D Ti5 O1 101.41(17) . . ?
O1D Ti5 O4 103.02(18) . . ?
Ti4 Ti6 Ti5 60.19(3) . . ?
O Ti6 Ti4 39.26(10) . . ?
O Ti6 Ti5 38.71(10) . . ?
O Ti6 O2 78.77(15) . . ?
O Ti6 O4 77.33(15) . . ?
O5 Ti6 Ti4 82.26(12) . . ?
O5 Ti6 Ti5 125.95(12) . . ?
O5 Ti6 O 87.52(15) . . ?
O5 Ti6 O2 88.73(16) . . ?
O5 Ti6 O4 164.84(16) . . ?
O2 Ti6 Ti4 40.10(11) . . ?
O2 Ti6 Ti5 85.75(11) . . ?
O2 Ti6 O4 88.04(16) . . ?
O4 Ti6 Ti4 85.74(12) . . ?
O4 Ti6 Ti5 39.01(11) . . ?
O15 Ti6 Ti4 126.71(11) . . ?
O15 Ti6 Ti5 81.59(11) . . ?
O15 Ti6 O 87.64(15) . . ?
O15 Ti6 O5 93.93(16) . . ?
O15 Ti6 O2 166.03(16) . . ?
O15 Ti6 O4 85.84(15) . . ?
O19 Ti6 Ti4 138.17(14) . . ?
O19 Ti6 Ti5 138.00(14) . . ?
O19 Ti6 O 175.36(18) . . ?
O19 Ti6 O5 96.01(18) . . ?
O19 Ti6 O2 98.25(18) . . ?
O19 Ti6 O4 99.11(18) . . ?
O19 Ti6 O15 95.11(18) . . ?
Ti3 Ti7 Ti2 59.75(3) . . ?
O20 Ti7 Ti2 81.48(11) . . ?
O20 Ti7 Ti3 124.67(12) . . ?
O20 Ti7 O27 86.20(15) . . ?
O20 Ti7 O24 87.94(16) . . ?
O20 Ti7 O25 164.10(17) . . ?
O9 Ti7 Ti2 126.48(12) . . ?
O9 Ti7 Ti3 81.44(12) . . ?
O9 Ti7 O20 94.33(16) . . ?
O9 Ti7 O27 87.68(15) . . ?
O9 Ti7 O24 165.09(17) . . ?
O9 Ti7 O25 86.70(16) . . ?
O27 Ti7 Ti2 38.93(10) . . ?
O27 Ti7 Ti3 38.74(11) . . ?
O27 Ti7 O24 77.76(16) . . ?
O27 Ti7 O25 77.98(16) . . ?
O24 Ti7 Ti2 39.32(12) . . ?
O24 Ti7 Ti3 85.15(13) . . ?
O24 Ti7 O25 87.15(17) . . ?
O1C Ti7 Ti2 140.92(14) . . ?
O1C Ti7 Ti3 141.31(16) . . ?
O1C Ti7 O20 93.77(19) . . ?
O1C Ti7 O9 92.47(18) . . ?
O1C Ti7 O27 179.85(19) . . ?
O1C Ti7 O24 102.09(18) . . ?
O1C Ti7 O25 102.05(19) . . ?
O25 Ti7 Ti2 85.16(12) . . ?
O25 Ti7 Ti3 39.77(12) . . ?
Ti3 Ti2 Ti7 60.05(3) . . ?
O27 Ti2 Ti7 38.69(11) . . ?
O27 Ti2 Ti3 39.02(11) . . ?
O27 Ti2 O24 77.03(16) . . ?
O27 Ti2 O26 77.50(15) . . ?
O13 Ti2 Ti7 81.49(11) . . ?
O13 Ti2 Ti3 125.77(11) . . ?
O13 Ti2 O27 86.99(15) . . ?
O13 Ti2 O24 87.03(17) . . ?
O13 Ti2 O26 164.32(16) . . ?
O14 Ti2 Ti7 125.65(11) . . ?
O14 Ti2 Ti3 81.73(12) . . ?
O14 Ti2 O27 87.21(16) . . ?
O14 Ti2 O13 93.61(16) . . ?
O14 Ti2 O24 164.17(16) . . ?
O14 Ti2 O26 87.96(17) . . ?
O16 Ti2 Ti7 136.32(14) . . ?
O16 Ti2 Ti3 137.41(15) . . ?
O16 Ti2 O27 173.29(18) . . ?
O16 Ti2 O13 96.82(18) . . ?
O16 Ti2 O14 98.03(17) . . ?
O16 Ti2 O24 97.59(18) . . ?
O16 Ti2 O26 98.41(18) . . ?
O24 Ti2 Ti7 38.82(11) . . ?
O24 Ti2 Ti3 85.06(12) . . ?
O24 Ti2 O26 87.27(18) . . ?
O26 Ti2 Ti7 84.92(12) . . ?
O26 Ti2 Ti3 39.06(11) . . ?
Ti2 Ti3 Ti7 60.20(3) . . ?
O27 Ti3 Ti7 38.73(11) . . ?
O27 Ti3 Ti2 39.26(10) . . ?
O27 Ti3 O25 78.06(16) . . ?
O17 Ti3 Ti7 81.44(12) . . ?
O17 Ti3 Ti2 127.21(12) . . ?
O17 Ti3 O27 88.09(15) . . ?
O17 Ti3 O26 165.99(17) . . ?
O17 Ti3 O25 86.31(17) . . ?
O18 Ti3 Ti7 125.58(12) . . ?
O18 Ti3 Ti2 81.52(12) . . ?
O18 Ti3 O27 87.07(16) . . ?
O18 Ti3 O17 95.35(17) . . ?
O18 Ti3 O26 87.94(17) . . ?
O18 Ti3 O25 164.99(17) . . ?
O26 Ti3 Ti7 85.56(13) . . ?
O26 Ti3 Ti2 39.80(12) . . ?
O26 Ti3 O27 78.47(16) . . ?
O26 Ti3 O25 87.07(18) . . ?
O25 Ti3 Ti7 39.86(12) . . ?
O25 Ti3 Ti2 85.60(12) . . ?
O1E Ti3 Ti7 140.56(18) . . ?
O1E Ti3 Ti2 138.82(16) . . ?
O1E Ti3 O27 177.7(2) . . ?
O1E Ti3 O17 93.90(19) . . ?
O1E Ti3 O18 93.8(2) . . ?
O1E Ti3 O26 99.5(2) . . ?
O1E Ti3 O25 101.0(2) . . ?
O3 P1 O21 113.5(2) . . ?
O3 P1 O1B 112.3(2) . . ?
O3 P1 C4 104.7(2) . . ?
O21 P1 C4 107.7(2) . . ?
O1B P1 O21 110.3(2) . . ?
O1B P1 C4 108.0(2) . . ?
O6 P2 O15 110.7(2) . . ?
O6 P2 C1 108.3(2) . . ?
O8 P2 O6 112.5(2) . . ?
O8 P2 O15 112.6(2) . . ?
O8 P2 C1 107.5(2) . . ?
O15 P2 C1 104.7(2) . . ?
O22 P3 O20 111.7(2) . . ?
O22 P3 O13 113.0(2) . . ?
O22 P3 C 107.3(2) . . ?
O20 P3 O13 111.5(2) . . ?
O20 P3 C 106.9(2) . . ?
O13 P3 C 105.9(2) . . ?
O7 P4 O9 112.1(2) . . ?
O7 P4 O17 112.0(2) . . ?
O7 P4 C5 108.2(2) . . ?
O9 P4 O17 110.7(2) . . ?
O9 P4 C5 107.7(3) . . ?
O17 P4 C5 105.7(2) . . ?
O11 P5 O14 112.7(2) . . ?
O11 P5 O18 111.3(2) . . ?
O11 P5 C1C 108.0(2) . . ?
O14 P5 O18 110.7(2) . . ?
O14 P5 C1C 106.8(2) . . ?
O18 P5 C1C 107.0(3) . . ?
O5 P6 C1B 107.1(3) . . ?
O10 P6 O5 110.1(2) . . ?
O10 P6 C1B 107.5(3) . . ?
O12 P6 O5 111.3(2) . . ?
O12 P6 O10 113.6(2) . . ?
O12 P6 C1B 106.9(3) . . ?
Ti4 O Ti5 102.24(16) . . ?
Ti6 O Ti4 101.77(16) . . ?
Ti6 O Ti5 103.03(16) . . ?
P3 O22 Co2 124.5(2) . . ?
P1 O3 Co7 129.4(2) . . ?
P1 O21 Ti5 126.1(2) . . ?
P3 O20 Ti7 126.2(2) . . ?
P6 O5 Ti6 127.0(2) . . ?
P2 O6 Ti5 126.9(2) . . ?
Ti4 O1 Ti5 101.41(16) . . ?
C1O O1 Ti4 125.3(3) . . ?
C1O O1 Ti5 131.6(3) . . ?
P4 O7 Co2 124.9(2) . . ?
P2 O8 Co7 124.5(2) . . ?
P4 O9 Ti7 126.6(2) . . ?
P6 O10 Ti4 127.6(2) . . ?
Ti6 O2 Ti4 100.21(16) . . ?
C25 O2 Ti4 133.2(4) . . ?
C25 O2 Ti6 125.3(4) . . ?
Ti7 O27 Ti2 102.38(17) . . ?
Ti7 O27 Ti3 102.53(17) . . ?
Ti3 O27 Ti2 101.72(16) . . ?
P5 O11 Co2 124.7(2) . . ?
P6 O12 Co7 125.2(2) . . ?
P3 O13 Ti2 126.7(2) . . ?
Ti5 O4 Ti6 100.83(16) . . ?
C1Y O4 Ti5 132.0(4) . . ?
C1Y O4 Ti6 122.8(4) . . ?
P5 O14 Ti2 127.1(2) . . ?
P2 O15 Ti6 127.7(2) . . ?
C1S O16 Ti2 170.8(4) . . ?
P4 O17 Ti3 127.1(2) . . ?
Ti7 O24 Ti2 101.86(17) . . ?
C21 O24 Ti7 130.4(4) . . ?
C21 O24 Ti2 126.3(4) . . ?
P5 O18 Ti3 127.2(2) . . ?
C2U O19 Ti6 162.7(8) . . ?
Ti3 O26 Ti2 101.14(17) . . ?
C1T O26 Ti2 130.2(4) . . ?
C1T O26 Ti3 126.8(4) . . ?
C2O O1A Ti4 151.4(5) . . ?
P1 O1B Ti4 125.7(2) . . ?
C35 O1C Ti7 154.4(5) . . ?
C37 O1D Ti5 154.9(6) . . ?
Ti3 O25 Ti7 100.37(17) . . ?
C38 O25 Ti7 130.8(5) . . ?
C38 O25 Ti3 125.9(6) . . ?
C32 O1E Ti3 149.3(6) . . ?
C1W N8 Co2 120.5(4) . . ?
C2A N8 Co2 122.1(4) . . ?
C2A N8 C1W 117.4(5) . . ?
C14 N9 Co7 118.1(4) . . ?
C14 N9 C1G 117.6(5) . . ?
C1G N9 Co7 122.8(4) . . ?
C12 N10 Co3 128.2(4) . . ?
C17 N10 Co3 127.2(4) . . ?
C17 N10 C12 104.5(5) . . ?
C1K N11 Co3 127.3(4) . . ?
C1K N11 C1N 105.0(5) . . ?
C1N N11 Co3 127.6(4) . . ?
C18 C P3 121.1(5) . . ?
C1I C P3 120.3(4) . . ?
C1I C C18 118.5(5) . . ?
C2 C1 P2 121.5(4) . . ?
C1D C1 P2 119.2(5) . . ?
C1D C1 C2 119.3(5) . . ?
C11 C2 C1 120.6(5) . . ?
C5 C3 C16 119.7(6) . . ?
C1P C4 P1 118.6(4) . . ?
C1P C4 C1R 118.6(5) . . ?
C1R C4 P1 122.7(4) . . ?
C3 C5 P4 120.5(5) . . ?
C1X C5 P4 120.1(5) . . ?
C1X C5 C3 119.3(5) . . ?
C27 C11 C2 119.6(6) . . ?
N10 C12 C19 125.5(5) . . ?
N10 C12 C1H 110.7(5) . . ?
C19 C12 C1H 123.7(5) . . ?
C1Z C13 C1E 121.9(6) . . ?
C1Z C13 C2P 116.9(6) . . ?
C2P C13 C1E 121.2(6) . . ?
N9 C14 C1U 122.7(6) . . ?
C1A C15 C1G 120.1(6) . . ?
C1Q C16 C3 120.1(6) . . ?
N10 C17 C1E 125.5(5) . . ?
N10 C17 C1F 111.6(5) . . ?
C1E C17 C1F 122.8(5) . . ?
C2D C18 C 120.1(6) . . ?
C12 C19 C1A 119.2(5) . . ?
C1N C19 C12 122.9(6) . . ?
C1N C19 C1A 117.9(5) . . ?
C15 C1A C19 123.0(6) . . ?
C15 C1A C1U 116.7(6) . . ?
C1U C1A C19 120.3(6) . . ?
C1L C1B P6 121.5(5) . . ?
C2H C1B P6 119.7(5) . . ?
C2H C1B C1L 118.8(6) . . ?
C1J C1C P5 121.0(5) . . ?
C26 C1C P5 120.4(5) . . ?
C26 C1C C1J 118.7(6) . . ?
C2N C1D C1 120.5(6) . . ?
C17 C1E C13 119.5(5) . . ?
C17 C1E C1K 124.2(6) . 2_776 ?
C1K C1E C13 116.2(5) 2_776 . ?
C1H C1F C17 106.4(5) . . ?
N9 C1G C15 122.8(6) . . ?
C1F C1H C12 106.7(5) . . ?
C C1I C22 120.8(6) . . ?
C1C C1J C20 120.4(6) . . ?
N11 C1K C1E 125.3(6) . 2_776 ?
N11 C1K C2C 110.6(6) . . ?
C1E C1K C2C 124.1(6) 2_776 . ?
C2K C1L C1B 120.2(6) . . ?
N11 C1N C2F 109.6(6) . . ?
C19 C1N N11 125.9(6) . . ?
C19 C1N C2F 124.5(6) . . ?
O1 C1O C1M 110.6(5) . . ?
O1 C1O C24 109.7(5) . . ?
C1M C1O C24 114.0(6) . . ?
C23 C1P C4 121.5(6) . . ?
C16 C1Q C2L 119.9(6) . . ?
C4 C1R C1V 120.5(6) . . ?
O16 C1S C2Q 110.9(6) . . ?
O16 C1S C2T 108.4(6) . . ?
C2Q C1S C2T 112.9(7) . . ?
O26 C1T C2J 110.7(5) . . ?
C30 C1T O26 112.2(7) . . ?
C30 C1T C2J 117.3(7) . . ?
C14 C1U C1A 120.0(6) . . ?
C2E C1V C1R 119.3(6) . . ?
N8 C1W C1Z 122.5(6) . . ?
C2L C1X C5 120.8(6) . . ?
O4 C1Y C2M 109.4(6) . . ?
C33 C1Y O4 116.0(6) . . ?
C33 C1Y C2M 119.8(7) . . ?
C13 C1Z C1W 119.7(6) . . ?
C2B C20 C1J 120.4(7) . . ?
O24 C21 C2I 110.2(5) . . ?
O24 C21 C2W 109.3(6) . . ?
C2I C21 C2W 117.8(7) . . ?
C29 C22 C1I 120.2(7) . . ?
C1P C23 C2E 118.7(7) . . ?
O2 C25 C28 109.8(6) . . ?
O2 C25 C2V 109.2(5) . . ?
C28 C25 C2V 113.6(7) . . ?
C1C C26 C2G 121.1(7) . . ?
C11 C27 C2N 120.4(6) . . ?
C22 C29 C2D 119.5(6) . . ?
N8 C2A C2P 123.1(6) . . ?
C20 C2B C2G 119.2(7) . . ?
C2F C2C C1K 107.5(6) . . ?
C29 C2D C18 121.0(7) . . ?
C1V C2E C23 121.4(7) . . ?
C2C C2F C1N 107.3(6) . . ?
C26 C2G C2B 120.2(7) . . ?
C2Y C2H C1B 120.5(7) . . ?
C2Z C2K C1L 120.9(7) . . ?
C1X C2L C1Q 120.1(7) . . ?
C1D C2N C27 119.7(7) . . ?
O1A C2O C2R 109.7(7) . . ?
O1A C2O C2X 109.6(6) . . ?
C2R C2O C2X 116.9(7) . . ?
C2A C2P C13 120.4(7) . . ?
O19 C2U C7 108.1(13) . . ?
C8 C2U O19 112.9(15) . . ?
C8 C2U C7 99.4(15) . . ?
C2H C2Y C2Z 119.8(8) . . ?
C2K C2Z C2Y 119.7(7) . . ?
O1E C32 C3C 113.1(10) . . ?
O1E C32 C6 99.0(11) . . ?
C3C C32 C6 90.7(12) . . ?
O1C C35 C31 115.5(8) . . ?
C34 C35 O1C 115.4(8) . . ?
C34 C35 C31 121.7(10) . . ?
O1D C37 C36 111.7(9) . . ?
O1D C37 C3B 113.2(10) . . ?
C3B C37 C36 122.6(11) . . ?
O25 C38 C39 112.0(8) . . ?
C3A C38 O25 119.7(8) . . ?
C3A C38 C39 126.7(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 -0.500 0.000 0.500 927.4 113.2 ?
2 -0.025 0.276 0.001 21.8 0.0 ?
3 0.025 0.724 -0.001 21.8 0.0 ?
4 0.220 0.562 0.740 29.4 0.0 ?
5 0.780 0.438 0.260 29.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 23.823
_oxdiff_exptl_absorpt_empirical_full_min 0.602
####################################################################### 
# 
# 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-139
_database_code_depnum_ccdc_archive 'CCDC 2064336'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2020-08-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H121 Co2 N2 O32 P6 Ti6'
_chemical_formula_sum            'C82 H121 Co2 N2 O32 P6 Ti6'
_chemical_formula_weight         2237.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.201(6)
_cell_length_b                   21.613(6)
_cell_length_c                   49.326(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22603(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    39855
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.0549
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             9272
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_unetI/netI     0.1197
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            114504
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         2.057
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14662
_reflns_number_total             18272
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.773
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         18272
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0929
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1610P)²+11.5160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2629
_refine_ls_wR_factor_ref         0.2878
_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. Restrained distances
 C5CA-C2
 1.38 with sigma of 0.02
 C2BA-C3BA
 1.38 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C33(H33), C34(H34), C41(H41), C82(H82), C1CA(H1CA), C4CA(H4CA), C7(H7),
 C1BA(H1BA), C12(H12), C18(H18), C7AA(H7AA)
3.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C27(H27), C29(H29), C35(H35), C37(H37), C42(H42), C44(H44),
 C45(H45), C55(H55), C102(H102), C129(H129), C0BA(H0BA), C3CA(H3CA), C3EA(H3EA),
  C6EA(H6EA), C4AA(H4AA), C8EA(H8EA), C1FA(H1FA), C3DA(H3DA), C5DA(H5DA),
 C6DA(H6DA), C8DA(H8DA), C9DA(H9DA), C0EA(H0EA), C1EA(H1EA), C4EA(H4EA),
 C5CA(H5CA), C10(H10), C6AA(H6AA), C5AA(H5AA), C19(H19), C20(H20), C5BA(H5BA),
 C9BA(H9BA), C8AA(H8AA), C2BA(H2BA), C3BA(H3BA), C14(H14)
3.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C186(H18A,H18B,H18C), C1AA(H1AA,H1AB,H1AC), C0CA(H0CA,
 H0CB,H0CC), C2CA(H2CA,H2CB,H2CC), C7CA(H7CA,H7CB,H7CC), C9EA(H9EA,H9EB,H9EC),
 C0FA(H0FA,H0FB,H0FC), C4DA(H4DA,H4DB,H4DC), C7DA(H7DA,H7DB,H7DC), C4(H4A,H4B,
 H4C), C9AA(H9AA,H9AB,H9AC), C11(H11A,H11B,H11C), C3AA(H3AA,H3AB,H3AC),
 C17(H17A,H17B,H17C), C0AA(H0AA,H0AB,H0AC), C6BA(H6BA,H6BB,H6BC), C2AA(H2AA,
 H2AB,H2AC), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C4BA(H4BA,H4BB,H4BC), C7BA(H7BA,
 H7BB,H7BC), C8BA(H8BA,H8BB,H8BC), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.18268(2) 0.06031(2) 0.14873(2) 0.07511(14) Uani 1 1 d . . . . .
Co2 Co 0.23138(2) -0.27082(2) -0.02405(2) 0.06607(13) Uani 1 1 d . . . . .
Ti3 Ti 0.19537(3) 0.11364(3) 0.22704(2) 0.07010(17) Uani 1 1 d . . . . .
Ti4 Ti 0.10604(3) 0.20058(3) 0.19399(2) 0.07208(18) Uani 1 1 d . . . . .
Ti5 Ti 0.20273(3) -0.39491(3) -0.08381(2) 0.07882(19) Uani 1 1 d . . . . .
Ti6 Ti 0.31156(3) -0.30216(4) -0.09656(2) 0.0792(2) Uani 1 1 d . . . . .
Ti7 Ti 0.25132(3) 0.21244(3) 0.18707(2) 0.07521(19) Uani 1 1 d . . . . .
Ti8 Ti 0.33473(3) -0.41228(3) -0.05701(2) 0.07958(19) Uani 1 1 d . . . . .
P9 P 0.17664(4) -0.25098(4) -0.08085(2) 0.0709(3) Uani 1 1 d . . . . .
P10 P 0.08216(4) 0.05646(4) 0.19398(2) 0.0683(2) Uani 1 1 d . . . . .
P11 P 0.29957(5) 0.07345(4) 0.18537(2) 0.0735(3) Uani 1 1 d . . . . .
P12 P 0.16479(5) 0.19979(5) 0.13511(2) 0.0808(3) Uani 1 1 d . . . . .
P13 P 0.37292(4) -0.27714(5) -0.03932(2) 0.0798(3) Uani 1 1 d . . . . .
O2BA O 0.18377(10) 0.14897(10) 0.18997(4) 0.0649(6) Uani 1 1 d . . . . .
O4BA O 0.25548(11) 0.18636(12) 0.22704(5) 0.0821(7) Uani 1 1 d . . . . .
O5BA O 0.27093(10) -0.34667(10) -0.06587(4) 0.0677(6) Uani 1 1 d . . . . .
O6 O 0.20739(12) -0.34849(12) -0.00775(5) 0.0831(7) Uani 1 1 d . . . . .
O8BA O 0.12531(11) 0.17540(11) 0.23284(4) 0.0775(7) Uani 1 1 d . . . . .
O9 O 0.28142(12) -0.43229(12) -0.02515(5) 0.0848(8) Uani 1 1 d . . . . .
O3AA O 0.27236(12) -0.45773(12) -0.07999(5) 0.0877(8) Uani 1 1 d . . . . .
O4AA O 0.26450(11) 0.06284(10) 0.21245(4) 0.0738(7) Uani 1 1 d . . . . .
O5AA O 0.26662(12) 0.04073(12) 0.16224(5) 0.0838(8) Uani 1 1 d . . . . .
O0AA O 0.04097(12) 0.25011(12) 0.19914(5) 0.0879(8) Uani 1 1 d . . . . .
O6AA O 0.36972(11) -0.37527(13) -0.09169(5) 0.0875(8) Uani 1 1 d . . . . .
N7AA N 0.20778(14) -0.21151(14) 0.00769(5) 0.0760(9) Uani 1 1 d . . . . .
O8AA O 0.25089(12) -0.36139(12) -0.11599(5) 0.0870(8) Uani 1 1 d . . . . .
O9AA O 0.20210(13) 0.08537(14) 0.26095(5) 0.0957(9) Uani 1 1 d . . . . .
O18 O 0.17421(12) -0.41746(11) -0.04738(5) 0.0848(8) Uani 1 1 d . . . . .
O1BA O 0.34967(15) -0.26676(14) -0.12460(5) 0.1034(10) Uani 1 1 d . . . . .
O3BA O 0.14396(13) -0.43890(12) -0.10047(6) 0.1044(9) Uani 1 1 d . . . . .
N21 N 0.18302(17) -0.00172(15) 0.11649(6) 0.0896(10) Uani 1 1 d . . . . .
O22 O 0.31188(12) 0.26842(12) 0.18760(6) 0.0958(9) Uani 1 1 d . . . . .
C23 C 0.18829(19) -0.08489(18) 0.07337(7) 0.0840(12) Uani 1 1 d . . . . .
C24 C 0.01595(18) 0.00923(16) 0.20275(7) 0.0798(11) Uani 1 1 d . . . . .
C25 C 0.1869(2) -0.2303(2) 0.03144(8) 0.1039(15) Uani 1 1 d . . . . .
H25 H 0.1774 -0.2720 0.0337 0.125 Uiso 1 1 calc R . . . .
O26 O 0.38869(13) -0.47284(13) -0.05184(6) 0.1024(9) Uani 1 1 d . . . . .
C27 C 0.1785(3) -0.1907(2) 0.05333(8) 0.1217(17) Uani 1 1 d . . . . .
H27 H 0.1630 -0.2055 0.0697 0.146 Uiso 1 1 calc R . . . .
C28 C 0.19348(19) -0.12924(18) 0.05026(7) 0.0811(11) Uani 1 1 d . . . . .
C29 C 0.1744(3) 0.2197(3) 0.07967(10) 0.153(2) Uani 1 1 d . . . . .
H29 H 0.2027 0.1867 0.0799 0.184 Uiso 1 1 calc R . . . .
C31 C 0.1487(2) 0.2420(2) 0.10405(8) 0.1033(14) Uani 1 1 d . . . . .
C32 C 0.37807(19) 0.04093(19) 0.18908(8) 0.0908(12) Uani 1 1 d . . . . .
C33 C 0.0913(2) 0.1825(2) 0.25881(8) 0.1099(15) Uani 1 1 d . . . . .
H33 H 0.1186 0.1656 0.2730 0.132 Uiso 1 1 calc R . . . .
C34 C 0.3020(2) 0.2068(2) 0.24687(8) 0.1011(14) Uani 1 1 d . . . . .
H34 H 0.3230 0.2437 0.2397 0.121 Uiso 1 1 calc R . . . .
C35 C 0.2229(3) -0.1518(2) 0.00516(8) 0.1265(19) Uani 1 1 d . . . . .
H35 H 0.2388 -0.1380 -0.0114 0.152 Uiso 1 1 calc R . . . .
C36 C 0.11959(19) -0.20230(17) -0.09755(7) 0.0831(11) Uani 1 1 d . . . . .
C37 C 0.1639(2) -0.0272(3) 0.07039(9) 0.1334(17) Uani 1 1 d . . . . .
H37 H 0.1499 -0.0139 0.0535 0.160 Uiso 1 1 calc R . . . .
C38 C 0.44504(19) -0.2436(2) -0.02714(9) 0.1033(14) Uani 1 1 d . . . . .
C41 C 0.2759(3) -0.5243(2) -0.08770(11) 0.1302(18) Uani 1 1 d . . . . .
H41 H 0.3198 -0.5380 -0.0858 0.156 Uiso 1 1 calc R . . . .
C42 C 0.0588(2) -0.2002(2) -0.08869(12) 0.1250(18) Uani 1 1 d . . . . .
H42 H 0.0470 -0.2226 -0.0734 0.150 Uiso 1 1 calc R . . . .
C44 C 0.2163(3) -0.1105(2) 0.02549(9) 0.136(2) Uani 1 1 d . . . . .
H44 H 0.2271 -0.0693 0.0227 0.163 Uiso 1 1 calc R . . . .
C45 C 0.0337(3) -0.1291(3) -0.12419(12) 0.160(2) Uani 1 1 d . . . . .
H45 H 0.0044 -0.1037 -0.1328 0.192 Uiso 1 1 calc R . . . .
C46 C 0.0828(3) 0.2491(3) 0.26475(10) 0.144(2) Uani 1 1 d . . . . .
H46A H 0.1232 0.2691 0.2653 0.217 Uiso 1 1 calc GR . . . .
H46B H 0.0623 0.2538 0.2820 0.217 Uiso 1 1 calc GR . . . .
H46C H 0.0573 0.2677 0.2509 0.217 Uiso 1 1 calc GR . . . .
C55 C 0.1599(3) 0.0113(2) 0.09224(9) 0.1327(17) Uani 1 1 d . . . . .
H55 H 0.1396 0.0491 0.0899 0.159 Uiso 1 1 calc R . . . .
C82 C 0.4319(2) -0.3829(3) -0.10552(11) 0.1293(18) Uani 1 1 d . . . . .
H82 H 0.4296 -0.3560 -0.1215 0.155 Uiso 1 1 calc R . . . .
C102 C 0.4578(2) -0.0094(3) 0.21522(13) 0.136(2) Uani 1 1 d . . . . .
H102 H 0.4710 -0.0275 0.2313 0.163 Uiso 1 1 calc R . . . .
C129 C 0.2115(4) -0.0554(2) 0.11852(10) 0.163(3) Uani 1 1 d . . . . .
H129 H 0.2317 -0.0648 0.1347 0.195 Uiso 1 1 calc R . . . .
C186 C 0.4829(2) -0.3594(3) -0.09017(14) 0.160(3) Uani 1 1 d . . . . .
H18A H 0.4762 -0.3162 -0.0867 0.241 Uiso 1 1 calc GR . . . .
H18B H 0.5214 -0.3648 -0.1001 0.241 Uiso 1 1 calc GR . . . .
H18C H 0.4855 -0.3813 -0.0733 0.241 Uiso 1 1 calc GR . . . .
O2 O 0.15278(11) -0.31848(11) -0.08394(5) 0.0772(7) Uani 1 1 d . . . . .
O12 O 0.38136(11) -0.34773(12) -0.03688(5) 0.0845(8) Uani 1 1 d . . . . .
C0BA C 0.4842(2) -0.2724(3) -0.00984(11) 0.130(2) Uani 1 1 d . . . . .
H0BA H 0.4775 -0.3138 -0.0057 0.157 Uiso 1 1 calc R . . . .
C1AA C 0.4366(3) -0.4474(3) -0.11680(13) 0.183(2) Uani 1 1 d . . . . .
H1AA H 0.4439 -0.4761 -0.1023 0.275 Uiso 1 1 calc GR . . . .
H1AB H 0.4709 -0.4494 -0.1295 0.275 Uiso 1 1 calc GR . . . .
H1AC H 0.3980 -0.4578 -0.1259 0.275 Uiso 1 1 calc GR . . . .
O6CA O 0.17843(11) -0.23171(11) -0.05162(4) 0.0736(7) Uani 1 1 d . . . . .
O8CA O 0.22675(12) 0.22383(11) 0.14808(5) 0.0811(8) Uani 1 1 d . . . . .
O9CA O 0.36299(12) -0.25817(12) -0.06930(5) 0.0843(8) Uani 1 1 d . . . . .
O7EA O 0.05710(11) 0.12341(10) 0.19072(4) 0.0725(7) Uani 1 1 d . . . . .
O0DA O 0.24068(11) -0.24212(12) -0.09515(4) 0.0777(7) Uani 1 1 d . . . . .
O1DA O 0.10849(11) 0.03118(11) 0.16789(4) 0.0766(7) Uani 1 1 d . . . . .
O8 O 0.30873(11) 0.14334(12) 0.17933(5) 0.0794(7) Uani 1 1 d . . . . .
O2DA O 0.12982(11) 0.05217(10) 0.21751(4) 0.0716(6) Uani 1 1 d . . . . .
O7AA O 0.10931(12) 0.21290(11) 0.15430(5) 0.0787(7) Uani 1 1 d . . . . .
O9BA O 0.17000(13) 0.13378(12) 0.12671(5) 0.0852(8) Uani 1 1 d . . . . .
C0CA C 0.2567(3) -0.5324(2) -0.11659(12) 0.165(2) Uani 1 1 d . . . . .
H0CA H 0.2239 -0.5034 -0.1209 0.248 Uiso 1 1 calc GR . . . .
H0CB H 0.2415 -0.5738 -0.1193 0.248 Uiso 1 1 calc GR . . . .
H0CC H 0.2924 -0.5252 -0.1282 0.248 Uiso 1 1 calc GR . . . .
C1CA C 0.3704(3) 0.3022(3) 0.18694(15) 0.154(2) Uani 1 1 d . . . . .
H1CA H 0.3739 0.3256 0.2039 0.184 Uiso 1 1 calc R . . . .
C2CA C 0.1729(3) 0.3612(2) 0.17227(13) 0.144(2) Uani 1 1 d . . . . .
H2CA H 0.1437 0.3950 0.1712 0.216 Uiso 1 1 calc GR . . . .
H2CB H 0.1635 0.3316 0.1583 0.216 Uiso 1 1 calc GR . . . .
H2CC H 0.2151 0.3764 0.1699 0.216 Uiso 1 1 calc GR . . . .
C3CA C 0.1346(2) -0.1672(2) -0.11997(11) 0.1239(18) Uani 1 1 d . . . . .
H3CA H 0.1757 -0.1687 -0.1265 0.149 Uiso 1 1 calc R . . . .
C4CA C 0.1675(2) 0.33131(19) 0.19894(10) 0.1062(16) Uani 1 1 d . . . . .
H4CA H 0.1238 0.3376 0.2048 0.127 Uiso 1 1 calc R . . . .
C7CA C 0.2076(4) 0.3554(3) 0.22114(14) 0.175(3) Uani 1 1 d . . . . .
H7CA H 0.2511 0.3468 0.2172 0.262 Uiso 1 1 calc GR . . . .
H7CB H 0.1961 0.3357 0.2379 0.262 Uiso 1 1 calc GR . . . .
H7CC H 0.2017 0.3993 0.2227 0.262 Uiso 1 1 calc GR . . . .
C3EA C 0.3984(2) 0.0142(2) 0.21233(10) 0.1114(16) Uani 1 1 d . . . . .
H3EA H 0.3709 0.0119 0.2270 0.134 Uiso 1 1 calc R . . . .
C6EA C 0.1152(4) 0.2937(3) 0.05417(13) 0.192(3) Uani 1 1 d . . . . .
H6EA H 0.1029 0.3099 0.0375 0.230 Uiso 1 1 calc R . . . .
C4AA C 0.2133(4) -0.1000(3) 0.09741(9) 0.172(3) Uani 1 1 d . . . . .
H4AA H 0.2313 -0.1387 0.1002 0.206 Uiso 1 1 calc R . . . .
C8EA C -0.0903(3) -0.0667(3) 0.21373(12) 0.159(2) Uani 1 1 d . . . . .
H8EA H -0.1251 -0.0906 0.2184 0.191 Uiso 1 1 calc R . . . .
C9EA C 0.2364(3) -0.5595(3) -0.06758(17) 0.161(3) Uani 1 1 d . . . . .
H9EA H 0.2584 -0.5619 -0.0506 0.241 Uiso 1 1 calc GR . . . .
H9EB H 0.2288 -0.6005 -0.0743 0.241 Uiso 1 1 calc GR . . . .
H9EC H 0.1969 -0.5386 -0.0650 0.241 Uiso 1 1 calc GR . . . .
C0FA C 0.0327(2) 0.1445(3) 0.25851(11) 0.138(2) Uani 1 1 d . . . . .
H0FA H 0.0035 0.1615 0.2456 0.207 Uiso 1 1 calc GR . . . .
H0FB H 0.0140 0.1447 0.2762 0.207 Uiso 1 1 calc GR . . . .
H0FC H 0.0429 0.1028 0.2535 0.207 Uiso 1 1 calc GR . . . .
C1FA C 0.0921(3) -0.1304(3) -0.13296(13) 0.157(2) Uani 1 1 d . . . . .
H1FA H 0.1043 -0.1066 -0.1478 0.188 Uiso 1 1 calc R . . . .
C3DA C 0.5462(2) -0.1810(4) -0.00455(17) 0.200(3) Uani 1 1 d . . . . .
H3DA H 0.5787 -0.1597 0.0040 0.240 Uiso 1 1 calc R . . . .
C4DA C 0.3513(2) 0.1571(3) 0.25093(11) 0.143(2) Uani 1 1 d . . . . .
H4DA H 0.3314 0.1202 0.2576 0.214 Uiso 1 1 calc GR . . . .
H4DB H 0.3820 0.1711 0.2638 0.214 Uiso 1 1 calc GR . . . .
H4DC H 0.3716 0.1485 0.2340 0.214 Uiso 1 1 calc GR . . . .
C5DA C -0.0451(2) 0.0296(3) 0.19984(12) 0.1337(19) Uani 1 1 d . . . . .
H5DA H -0.0526 0.0702 0.1945 0.160 Uiso 1 1 calc R . . . .
C6DA C 0.0147(3) -0.1648(3) -0.10231(14) 0.154(2) Uani 1 1 d . . . . .
H6DA H -0.0272 -0.1650 -0.0969 0.185 Uiso 1 1 calc R . . . .
C7DA C 0.2672(3) 0.2250(3) 0.27242(10) 0.163(2) Uani 1 1 d . . . . .
H7DA H 0.2338 0.2532 0.2680 0.244 Uiso 1 1 calc GR . . . .
H7DB H 0.2960 0.2446 0.2848 0.244 Uiso 1 1 calc GR . . . .
H7DC H 0.2498 0.1887 0.2808 0.244 Uiso 1 1 calc GR . . . .
C8DA C 0.1575(3) 0.2471(3) 0.05533(10) 0.151(2) Uani 1 1 d . . . . .
H8DA H 0.1757 0.2330 0.0393 0.181 Uiso 1 1 calc R . . . .
C9DA C -0.0288(3) -0.0891(2) 0.21569(15) 0.179(3) Uani 1 1 d . . . . .
H9DA H -0.0227 -0.1307 0.2197 0.215 Uiso 1 1 calc R . . . .
C0EA C 0.5350(3) -0.2408(5) 0.00206(14) 0.198(4) Uani 1 1 d . . . . .
H0EA H 0.5610 -0.2610 0.0144 0.237 Uiso 1 1 calc R . . . .
C1EA C 0.0253(3) -0.0503(3) 0.21169(13) 0.140(2) Uani 1 1 d . . . . .
H1EA H 0.0657 -0.0650 0.2151 0.168 Uiso 1 1 calc R . . . .
C4EA C -0.0961(3) -0.0095(4) 0.20478(17) 0.211(3) Uani 1 1 d . . . . .
H4EA H -0.1364 0.0057 0.2016 0.253 Uiso 1 1 calc R . . . .
P1 P 0.21173(5) -0.41222(5) -0.02057(2) 0.0827(3) Uani 1 1 d . . . . .
C2 C 0.1761(2) -0.4648(2) 0.00286(11) 0.1175(16) Uani 1 1 d D . . . .
C4 C 0.2910(3) -0.3783(3) -0.16230(10) 0.160(2) Uani 1 1 d . . . . .
H4A H 0.3203 -0.3445 -0.1616 0.239 Uiso 1 1 calc GR . . . .
H4B H 0.2770 -0.3839 -0.1806 0.239 Uiso 1 1 calc GR . . . .
H4C H 0.3112 -0.4154 -0.1561 0.239 Uiso 1 1 calc GR . . . .
O5 O 0.17606(12) 0.26436(11) 0.19684(5) 0.0830(8) Uani 1 1 d . . . . .
C9AA C 0.4226(3) 0.2635(4) 0.1850(2) 0.224(5) Uani 1 1 d . . . . .
H9AA H 0.4264 0.2396 0.2013 0.336 Uiso 1 1 calc GR . . . .
H9AB H 0.4599 0.2880 0.1826 0.336 Uiso 1 1 calc GR . . . .
H9AC H 0.4175 0.2362 0.1698 0.336 Uiso 1 1 calc GR . . . .
C7 C 0.0819(3) -0.4584(3) -0.10739(16) 0.167(3) Uani 1 1 d . . . . .
H7 H 0.0837 -0.4814 -0.1245 0.201 Uiso 1 1 calc R . . . .
C5CA C 0.1346(4) -0.5088(3) -0.00391(17) 0.231(3) Uani 1 1 d D . . . .
H5CA H 0.1241 -0.5133 -0.0221 0.278 Uiso 1 1 calc R . . . .
C1BA C 0.2346(3) -0.3641(3) -0.14428(9) 0.133(2) Uani 1 1 d . . . . .
H1BA H 0.2077 -0.4008 -0.1458 0.160 Uiso 1 1 calc R . . . .
C10 C 0.4196(3) 0.0476(4) 0.16907(14) 0.207(3) Uani 1 1 d . . . . .
H10 H 0.4084 0.0694 0.1536 0.248 Uiso 1 1 calc R . . . .
C11 C -0.0462(3) 0.3117(4) 0.21330(16) 0.196(3) Uani 1 1 d . . . . .
H11A H -0.0583 0.2867 0.2285 0.294 Uiso 1 1 calc GR . . . .
H11B H -0.0819 0.3351 0.2071 0.294 Uiso 1 1 calc GR . . . .
H11C H -0.0131 0.3396 0.2187 0.294 Uiso 1 1 calc GR . . . .
C12 C 0.4297(3) -0.5175(4) -0.0404(2) 0.225(4) Uani 1 1 d . . . . .
H12 H 0.4255 -0.5454 -0.0560 0.270 Uiso 1 1 calc R . . . .
O13 O 0.32052(11) -0.25210(13) -0.02134(5) 0.0826(8) Uani 1 1 d . . . . .
C3AA C 0.4025(5) -0.5566(4) -0.0238(2) 0.365(4) Uani 1 1 d . . . . .
H3AA H 0.3599 -0.5436 -0.0204 0.548 Uiso 1 1 calc GR . . . .
H3AB H 0.4253 -0.5576 -0.0070 0.548 Uiso 1 1 calc GR . . . .
H3AC H 0.4024 -0.5971 -0.0317 0.548 Uiso 1 1 calc GR . . . .
C6AA C 0.4967(3) -0.0051(3) 0.19322(17) 0.189(3) Uani 1 1 d . . . . .
H6AA H 0.5368 -0.0223 0.1943 0.226 Uiso 1 1 calc R . . . .
C17 C 0.3706(4) 0.3459(4) 0.16472(19) 0.245(4) Uani 1 1 d . . . . .
H17A H 0.3749 0.3240 0.1479 0.368 Uiso 1 1 calc GR . . . .
H17B H 0.4054 0.3740 0.1668 0.368 Uiso 1 1 calc GR . . . .
H17C H 0.3318 0.3688 0.1647 0.368 Uiso 1 1 calc GR . . . .
C5AA C 0.1904(4) -0.4586(3) 0.03146(12) 0.167(3) Uani 1 1 d . . . . .
H5AA H 0.2201 -0.4293 0.0369 0.200 Uiso 1 1 calc R . . . .
C19 C 0.1058(5) 0.2873(3) 0.10236(13) 0.210(4) Uani 1 1 d . . . . .
H19 H 0.0851 0.2999 0.1180 0.253 Uiso 1 1 calc R . . . .
C20 C 0.5110(3) -0.1520(3) -0.0233(2) 0.236(5) Uani 1 1 d . . . . .
H20 H 0.5212 -0.1122 -0.0289 0.284 Uiso 1 1 calc R . . . .
C5BA C 0.4587(3) -0.1826(3) -0.03418(18) 0.182(3) Uani 1 1 d . . . . .
H5BA H 0.4327 -0.1619 -0.0463 0.218 Uiso 1 1 calc R . . . .
C6 C 0.1958(5) 0.0364(4) 0.27982(12) 0.208(4) Uani 1 1 d . . . . .
C0AA C 0.2030(6) -0.0214(4) 0.27064(15) 0.246(5) Uani 1 1 d . . . . .
H0AA H 0.1895 -0.0236 0.2521 0.369 Uiso 1 1 calc GR . . . .
H0AB H 0.1781 -0.0492 0.2814 0.369 Uiso 1 1 calc GR . . . .
H0AC H 0.2466 -0.0330 0.2718 0.369 Uiso 1 1 calc GR . . . .
C6BA C 0.1979(3) -0.3170(4) -0.15343(12) 0.209(3) Uani 1 1 d . . . . .
H6BA H 0.1672 -0.3066 -0.1399 0.313 Uiso 1 1 calc GR . . . .
H6BB H 0.1769 -0.3296 -0.1697 0.313 Uiso 1 1 calc GR . . . .
H6BC H 0.2238 -0.2816 -0.1571 0.313 Uiso 1 1 calc GR . . . .
C9BA C 0.4801(4) 0.0219(5) 0.17121(19) 0.273(4) Uani 1 1 d . . . . .
H9BA H 0.5081 0.0244 0.1567 0.328 Uiso 1 1 calc R . . . .
C18 C 0.3811(4) -0.2186(4) -0.13748(15) 0.254(3) Uani 1 1 d . . . . .
H18 H 0.4222 -0.2250 -0.1288 0.305 Uiso 1 1 calc R . . . .
C8AA C 0.0909(6) 0.3166(4) 0.07764(14) 0.303(5) Uani 1 1 d . . . . .
H8AA H 0.0648 0.3512 0.0774 0.363 Uiso 1 1 calc R . . . .
C2AA C 0.2017(7) 0.0521(6) 0.30665(13) 0.334(7) Uani 1 1 d . . . . .
H2AA H 0.2447 0.0469 0.3122 0.501 Uiso 1 1 calc GR . . . .
H2AB H 0.1750 0.0259 0.3174 0.501 Uiso 1 1 calc GR . . . .
H2AC H 0.1894 0.0945 0.3091 0.501 Uiso 1 1 calc GR . . . .
C5 C 0.0563(4) -0.4966(6) -0.0875(3) 0.391(6) Uani 1 1 d . . . . .
H5A H 0.0729 -0.5377 -0.0895 0.587 Uiso 1 1 calc GR . . . .
H5B H 0.0113 -0.4976 -0.0893 0.587 Uiso 1 1 calc GR . . . .
H5C H 0.0672 -0.4809 -0.0699 0.587 Uiso 1 1 calc GR . . . .
C8 C 0.0424(3) -0.4059(5) -0.1111(3) 0.392(9) Uani 1 1 d . . . . .
H8A H 0.0472 -0.3784 -0.0959 0.588 Uiso 1 1 calc GR . . . .
H8B H -0.0007 -0.4191 -0.1123 0.588 Uiso 1 1 calc GR . . . .
H8C H 0.0541 -0.3849 -0.1274 0.588 Uiso 1 1 calc GR . . . .
C7AA C -0.0245(3) 0.2735(3) 0.19224(15) 0.264(3) Uani 1 1 d . . . . .
H7AA H -0.0533 0.2384 0.1898 0.317 Uiso 1 1 calc R . . . .
C2BA C 0.1616(5) -0.4945(3) 0.05080(14) 0.261(5) Uani 1 1 d D . . . .
H2BA H 0.1698 -0.4901 0.0692 0.313 Uiso 1 1 calc R . . . .
C3BA C 0.1191(4) -0.5382(4) 0.0407(2) 0.282(4) Uani 1 1 d D . . . .
H3BA H 0.0979 -0.5624 0.0534 0.338 Uiso 1 1 calc R . . . .
C4BA C 0.4940(4) -0.5094(6) -0.0445(2) 0.412(6) Uani 1 1 d . . . . .
H4BA H 0.5014 -0.4966 -0.0629 0.619 Uiso 1 1 calc GR . . . .
H4BB H 0.5156 -0.5476 -0.0411 0.619 Uiso 1 1 calc GR . . . .
H4BC H 0.5095 -0.4782 -0.0324 0.619 Uiso 1 1 calc GR . . . .
C7BA C 0.3994(8) -0.2261(7) -0.1614(2) 0.450(9) Uani 1 1 d . . . . .
H7BA H 0.4125 -0.2682 -0.1639 0.675 Uiso 1 1 calc GR . . . .
H7BB H 0.4343 -0.1990 -0.1650 0.675 Uiso 1 1 calc GR . . . .
H7BC H 0.3655 -0.2168 -0.1737 0.675 Uiso 1 1 calc GR . . . .
C8BA C 0.3703(8) -0.1646(4) -0.1276(3) 0.450(7) Uani 1 1 d . . . . .
H8BA H 0.3285 -0.1517 -0.1324 0.676 Uiso 1 1 calc GR . . . .
H8BB H 0.4004 -0.1356 -0.1347 0.676 Uiso 1 1 calc GR . . . .
H8BC H 0.3740 -0.1660 -0.1082 0.676 Uiso 1 1 calc GR . . . .
C13 C -0.0176(4) 0.3072(5) 0.1664(2) 0.291(5) Uani 1 1 d . . . . .
H13A H 0.0211 0.3303 0.1666 0.436 Uiso 1 1 calc GR . . . .
H13B H -0.0525 0.3351 0.1642 0.436 Uiso 1 1 calc GR . . . .
H13C H -0.0169 0.2783 0.1517 0.436 Uiso 1 1 calc GR . . . .
C14 C 0.1063(7) -0.5482(6) 0.0149(2) 0.348(6) Uani 1 1 d . . . . .
H14 H 0.0796 -0.5800 0.0095 0.417 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5AA 1.947(3) . ?
Co1 N21 2.080(3) . ?
Co1 O1DA 1.940(2) . ?
Co1 O9BA 1.943(3) . ?
Co2 O6 1.929(3) . ?
Co2 N7AA 2.084(3) . ?
Co2 O6CA 1.956(2) . ?
Co2 O13 1.937(2) . ?
Ti3 Ti4 3.1265(10) . ?
Ti3 Ti7 3.1392(11) . ?
Ti3 O2BA 1.997(2) . ?
Ti3 O4BA 2.023(3) . ?
Ti3 O8BA 2.018(2) . ?
Ti3 O4AA 1.967(2) . ?
Ti3 O9AA 1.787(2) . ?
Ti3 O2DA 1.979(2) . ?
Ti4 Ti7 3.1097(12) . ?
Ti4 O2BA 2.000(2) . ?
Ti4 O8BA 2.033(2) . ?
Ti4 O0AA 1.764(3) . ?
Ti4 O7EA 1.971(2) . ?
Ti4 O7AA 1.977(2) . ?
Ti4 O5 2.031(3) . ?
Ti5 Ti6 3.1205(11) . ?
Ti5 Ti8 3.1177(11) . ?
Ti5 O5BA 1.990(2) . ?
Ti5 O3AA 2.015(3) . ?
Ti5 O8AA 2.022(3) . ?
Ti5 O18 1.957(3) . ?
Ti5 O3BA 1.770(3) . ?
Ti5 O2 1.962(2) . ?
Ti6 Ti8 3.1164(12) . ?
Ti6 O5BA 1.990(2) . ?
Ti6 O6AA 2.019(3) . ?
Ti6 O8AA 2.052(3) . ?
Ti6 O1BA 1.775(3) . ?
Ti6 O9CA 1.975(3) . ?
Ti6 O0DA 1.987(3) . ?
Ti7 O2BA 1.988(2) . ?
Ti7 O4BA 2.052(3) . ?
Ti7 O22 1.764(3) . ?
Ti7 O8CA 2.008(3) . ?
Ti7 O8 1.964(3) . ?
Ti7 O5 2.009(3) . ?
Ti8 O5BA 2.008(2) . ?
Ti8 O9 1.983(3) . ?
Ti8 O3AA 2.000(3) . ?
Ti8 O6AA 2.029(3) . ?
Ti8 O26 1.757(3) . ?
Ti8 O12 1.977(3) . ?
P9 C36 1.803(4) . ?
P9 O2 1.552(3) . ?
P9 O6CA 1.501(2) . ?
P9 O0DA 1.542(3) . ?
P10 C24 1.789(4) . ?
P10 O7EA 1.550(2) . ?
P10 O1DA 1.505(2) . ?
P10 O2DA 1.542(2) . ?
P11 O4AA 1.546(2) . ?
P11 O5AA 1.513(3) . ?
P11 C32 1.816(4) . ?
P11 O8 1.552(3) . ?
P12 C31 1.815(4) . ?
P12 O8CA 1.551(3) . ?
P12 O7AA 1.536(3) . ?
P12 O9BA 1.490(3) . ?
P13 C38 1.796(4) . ?
P13 O12 1.541(3) . ?
P13 O9CA 1.549(3) . ?
P13 O13 1.521(3) . ?
O4BA C34 1.458(5) . ?
O6 P1 1.518(3) . ?
O8BA C33 1.478(5) . ?
O9 P1 1.556(3) . ?
O3AA C41 1.491(5) . ?
O0AA C7AA 1.515(7) . ?
O6AA C82 1.494(5) . ?
N7AA C25 1.317(5) . ?
N7AA C35 1.336(5) . ?
O8AA C1BA 1.439(5) . ?
O9AA C6 1.416(7) . ?
O18 P1 1.547(3) . ?
O1BA C18 1.391(8) . ?
O3BA C7 1.423(6) . ?
N21 C55 1.323(6) . ?
N21 C129 1.312(7) . ?
O22 C1CA 1.439(6) . ?
C23 C28 1.494(5) . ?
C23 C37 1.359(7) . ?
C23 C4AA 1.338(6) . ?
C24 C5DA 1.375(6) . ?
C24 C1EA 1.374(7) . ?
C25 C27 1.390(6) . ?
O26 C12 1.416(8) . ?
C27 C28 1.374(6) . ?
C28 C44 1.375(6) . ?
C29 C31 1.405(7) . ?
C29 C8DA 1.386(8) . ?
C31 C19 1.340(9) . ?
C32 C3EA 1.355(6) . ?
C32 C10 1.330(7) . ?
C33 C46 1.480(7) . ?
C33 C0FA 1.489(7) . ?
C34 C4DA 1.512(7) . ?
C34 C7DA 1.512(7) . ?
C35 C44 1.350(6) . ?
C36 C42 1.361(6) . ?
C36 C3CA 1.378(6) . ?
C37 C55 1.364(7) . ?
C38 C0BA 1.344(7) . ?
C38 C5BA 1.393(9) . ?
C41 C0CA 1.492(8) . ?
C41 C9EA 1.504(9) . ?
C42 C6DA 1.382(7) . ?
C45 C1FA 1.312(8) . ?
C45 C6DA 1.387(9) . ?
C82 C186 1.413(8) . ?
C82 C1AA 1.504(8) . ?
C102 C3EA 1.365(7) . ?
C102 C6AA 1.367(9) . ?
C129 C4AA 1.419(7) . ?
C0BA C0EA 1.404(8) . ?
C1CA C9AA 1.391(9) . ?
C1CA C17 1.447(11) . ?
C2CA C4CA 1.469(8) . ?
C3CA C1FA 1.362(7) . ?
C4CA C7CA 1.481(8) . ?
C4CA O5 1.462(5) . ?
C6EA C8DA 1.348(10) . ?
C6EA C8AA 1.361(11) . ?
C8EA C9DA 1.394(9) . ?
C8EA C4EA 1.319(10) . ?
C3DA C0EA 1.355(12) . ?
C3DA C20 1.342(12) . ?
C5DA C4EA 1.392(8) . ?
C9DA C1EA 1.435(8) . ?
P1 C2 1.789(5) . ?
C2 C5CA 1.336(8) . ?
C2 C5AA 1.450(8) . ?
C4 C1BA 1.521(8) . ?
C7 C5 1.394(13) . ?
C7 C8 1.421(11) . ?
C5CA C14 1.396(13) . ?
C1BA C6BA 1.356(9) . ?
C10 C9BA 1.402(9) . ?
C11 C7AA 1.405(10) . ?
C12 C3AA 1.312(12) . ?
C12 C4BA 1.389(11) . ?
C6AA C9BA 1.281(12) . ?
C5AA C2BA 1.373(9) . ?
C19 C8AA 1.410(9) . ?
C20 C5BA 1.398(9) . ?
C6 C0AA 1.338(11) . ?
C6 C2AA 1.372(9) . ?
C18 C7BA 1.255(12) . ?
C18 C8BA 1.286(12) . ?
C7AA C13 1.475(12) . ?
C2BA C3BA 1.396(11) . ?
C3BA C14 1.319(16) . ?

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
O5AA Co1 N21 96.80(12) . . ?
O1DA Co1 O5AA 120.26(10) . . ?
O1DA Co1 N21 99.56(12) . . ?
O1DA Co1 O9BA 115.18(11) . . ?
O9BA Co1 O5AA 119.71(11) . . ?
O9BA Co1 N21 95.72(12) . . ?
O6 Co2 N7AA 99.14(11) . . ?
O6 Co2 O6CA 120.96(11) . . ?
O6 Co2 O13 114.21(11) . . ?
O6CA Co2 N7AA 96.82(11) . . ?
O13 Co2 N7AA 93.08(11) . . ?
O13 Co2 O6CA 121.18(10) . . ?
Ti4 Ti3 Ti7 59.51(3) . . ?
O2BA Ti3 Ti4 38.57(6) . . ?
O2BA Ti3 Ti7 37.93(6) . . ?
O2BA Ti3 O4BA 77.32(9) . . ?
O2BA Ti3 O8BA 77.66(9) . . ?
O4BA Ti3 Ti4 85.10(8) . . ?
O4BA Ti3 Ti7 39.97(7) . . ?
O8BA Ti3 Ti4 39.67(6) . . ?
O8BA Ti3 Ti7 85.25(7) . . ?
O8BA Ti3 O4BA 87.12(10) . . ?
O4AA Ti3 Ti4 126.58(7) . . ?
O4AA Ti3 Ti7 82.44(7) . . ?
O4AA Ti3 O2BA 88.30(9) . . ?
O4AA Ti3 O4BA 87.96(10) . . ?
O4AA Ti3 O8BA 165.82(10) . . ?
O4AA Ti3 O2DA 93.54(10) . . ?
O9AA Ti3 Ti4 137.90(10) . . ?
O9AA Ti3 Ti7 142.23(10) . . ?
O9AA Ti3 O2BA 176.40(12) . . ?
O9AA Ti3 O4BA 102.44(12) . . ?
O9AA Ti3 O8BA 98.75(11) . . ?
O9AA Ti3 O4AA 95.29(12) . . ?
O9AA Ti3 O2DA 92.80(12) . . ?
O2DA Ti3 Ti4 81.62(7) . . ?
O2DA Ti3 Ti7 124.95(7) . . ?
O2DA Ti3 O2BA 87.30(9) . . ?
O2DA Ti3 O4BA 164.50(10) . . ?
O2DA Ti3 O8BA 87.75(10) . . ?
Ti7 Ti4 Ti3 60.45(2) . . ?
O2BA Ti4 Ti3 38.49(6) . . ?
O2BA Ti4 Ti7 38.63(6) . . ?
O2BA Ti4 O8BA 77.21(9) . . ?
O2BA Ti4 O5 77.47(10) . . ?
O8BA Ti4 Ti3 39.30(7) . . ?
O8BA Ti4 Ti7 85.79(7) . . ?
O0AA Ti4 Ti3 139.76(9) . . ?
O0AA Ti4 Ti7 137.75(9) . . ?
O0AA Ti4 O2BA 175.50(11) . . ?
O0AA Ti4 O8BA 100.60(11) . . ?
O0AA Ti4 O7EA 96.52(11) . . ?
O0AA Ti4 O7AA 95.06(11) . . ?
O0AA Ti4 O5 98.62(11) . . ?
O7EA Ti4 Ti3 81.55(7) . . ?
O7EA Ti4 Ti7 125.61(7) . . ?
O7EA Ti4 O2BA 87.34(10) . . ?
O7EA Ti4 O8BA 87.51(10) . . ?
O7EA Ti4 O7AA 92.93(10) . . ?
O7EA Ti4 O5 164.79(10) . . ?
O7AA Ti4 Ti3 125.16(7) . . ?
O7AA Ti4 Ti7 81.10(7) . . ?
O7AA Ti4 O2BA 87.01(9) . . ?
O7AA Ti4 O8BA 164.19(10) . . ?
O7AA Ti4 O5 87.22(10) . . ?
O5 Ti4 Ti3 85.93(8) . . ?
O5 Ti4 Ti7 39.42(7) . . ?
O5 Ti4 O8BA 88.26(10) . . ?
Ti8 Ti5 Ti6 59.94(3) . . ?
O5BA Ti5 Ti6 38.36(6) . . ?
O5BA Ti5 Ti8 38.96(7) . . ?
O5BA Ti5 O3AA 77.24(10) . . ?
O5BA Ti5 O8AA 78.14(10) . . ?
O3AA Ti5 Ti6 84.84(8) . . ?
O3AA Ti5 Ti8 38.87(7) . . ?
O3AA Ti5 O8AA 86.84(11) . . ?
O8AA Ti5 Ti6 40.36(7) . . ?
O8AA Ti5 Ti8 85.57(8) . . ?
O18 Ti5 Ti6 124.98(8) . . ?
O18 Ti5 Ti8 81.84(8) . . ?
O18 Ti5 O5BA 86.94(10) . . ?
O18 Ti5 O3AA 88.44(11) . . ?
O18 Ti5 O8AA 165.01(11) . . ?
O18 Ti5 O2 92.63(10) . . ?
O3BA Ti5 Ti6 140.53(11) . . ?
O3BA Ti5 Ti8 139.84(9) . . ?
O3BA Ti5 O5BA 178.12(12) . . ?
O3BA Ti5 O3AA 101.38(12) . . ?
O3BA Ti5 O8AA 100.57(13) . . ?
O3BA Ti5 O18 94.31(13) . . ?
O3BA Ti5 O2 94.05(11) . . ?
O2 Ti5 Ti6 81.81(8) . . ?
O2 Ti5 Ti8 125.96(7) . . ?
O2 Ti5 O5BA 87.28(10) . . ?
O2 Ti5 O3AA 164.41(10) . . ?
O2 Ti5 O8AA 88.17(10) . . ?
Ti8 Ti6 Ti5 59.98(3) . . ?
O5BA Ti6 Ti5 38.37(6) . . ?
O5BA Ti6 Ti8 38.99(6) . . ?
O5BA Ti6 O6AA 78.20(10) . . ?
O5BA Ti6 O8AA 77.43(10) . . ?
O6AA Ti6 Ti5 85.69(8) . . ?
O6AA Ti6 Ti8 39.77(7) . . ?
O6AA Ti6 O8AA 87.15(11) . . ?
O8AA Ti6 Ti5 39.65(7) . . ?
O8AA Ti6 Ti8 85.11(8) . . ?
O1BA Ti6 Ti5 140.41(10) . . ?
O1BA Ti6 Ti8 138.17(10) . . ?
O1BA Ti6 O5BA 176.57(12) . . ?
O1BA Ti6 O6AA 98.74(12) . . ?
O1BA Ti6 O8AA 100.98(12) . . ?
O1BA Ti6 O9CA 94.10(13) . . ?
O1BA Ti6 O0DA 95.17(12) . . ?
O9CA Ti6 Ti5 125.47(8) . . ?
O9CA Ti6 Ti8 81.63(8) . . ?
O9CA Ti6 O5BA 87.35(10) . . ?
O9CA Ti6 O6AA 87.62(11) . . ?
O9CA Ti6 O8AA 164.63(11) . . ?
O9CA Ti6 O0DA 94.54(10) . . ?
O0DA Ti6 Ti5 81.57(8) . . ?
O0DA Ti6 Ti8 126.59(7) . . ?
O0DA Ti6 O5BA 87.80(10) . . ?
O0DA Ti6 O6AA 165.73(11) . . ?
O0DA Ti6 O8AA 87.12(10) . . ?
Ti4 Ti7 Ti3 60.04(2) . . ?
O2BA Ti7 Ti3 38.12(6) . . ?
O2BA Ti7 Ti4 38.90(6) . . ?
O2BA Ti7 O4BA 76.83(9) . . ?
O2BA Ti7 O8CA 88.09(9) . . ?
O2BA Ti7 O5 78.23(10) . . ?
O4BA Ti7 Ti3 39.29(7) . . ?
O4BA Ti7 Ti4 85.09(7) . . ?
O22 Ti7 Ti3 137.06(11) . . ?
O22 Ti7 Ti4 140.87(9) . . ?
O22 Ti7 O2BA 174.99(12) . . ?
O22 Ti7 O4BA 98.20(13) . . ?
O22 Ti7 O8CA 96.85(13) . . ?
O22 Ti7 O8 94.21(12) . . ?
O22 Ti7 O5 101.03(12) . . ?
O8CA Ti7 Ti3 125.94(8) . . ?
O8CA Ti7 Ti4 81.85(7) . . ?
O8CA Ti7 O4BA 164.79(10) . . ?
O8CA Ti7 O5 87.44(11) . . ?
O8 Ti7 Ti3 80.73(8) . . ?
O8 Ti7 Ti4 124.92(8) . . ?
O8 Ti7 O2BA 86.31(10) . . ?
O8 Ti7 O4BA 87.20(10) . . ?
O8 Ti7 O8CA 93.89(10) . . ?
O8 Ti7 O5 164.44(11) . . ?
O5 Ti7 Ti3 85.93(8) . . ?
O5 Ti7 Ti4 39.92(7) . . ?
O5 Ti7 O4BA 87.53(10) . . ?
Ti6 Ti8 Ti5 60.07(2) . . ?
O5BA Ti8 Ti5 38.55(6) . . ?
O5BA Ti8 Ti6 38.57(6) . . ?
O5BA Ti8 O6AA 77.55(10) . . ?
O9 Ti8 Ti5 81.41(8) . . ?
O9 Ti8 Ti6 124.94(8) . . ?
O9 Ti8 O5BA 86.71(10) . . ?
O9 Ti8 O3AA 88.00(11) . . ?
O9 Ti8 O6AA 164.22(11) . . ?
O3AA Ti8 Ti5 39.21(7) . . ?
O3AA Ti8 Ti6 85.19(8) . . ?
O3AA Ti8 O5BA 77.18(10) . . ?
O3AA Ti8 O6AA 87.57(11) . . ?
O6AA Ti8 Ti5 85.60(7) . . ?
O6AA Ti8 Ti6 39.53(7) . . ?
O26 Ti8 Ti5 137.36(10) . . ?
O26 Ti8 Ti6 139.67(10) . . ?
O26 Ti8 O5BA 175.11(12) . . ?
O26 Ti8 O9 95.38(13) . . ?
O26 Ti8 O3AA 98.44(12) . . ?
O26 Ti8 O6AA 100.25(13) . . ?
O26 Ti8 O12 97.31(12) . . ?
O12 Ti8 Ti5 125.23(8) . . ?
O12 Ti8 Ti6 81.63(8) . . ?
O12 Ti8 O5BA 87.01(10) . . ?
O12 Ti8 O9 92.34(11) . . ?
O12 Ti8 O3AA 164.15(11) . . ?
O12 Ti8 O6AA 87.85(11) . . ?
O2 P9 C36 106.56(16) . . ?
O6CA P9 C36 107.10(16) . . ?
O6CA P9 O2 111.33(14) . . ?
O6CA P9 O0DA 112.50(13) . . ?
O0DA P9 C36 108.01(16) . . ?
O0DA P9 O2 111.02(14) . . ?
O7EA P10 C24 106.79(16) . . ?
O1DA P10 C24 106.89(15) . . ?
O1DA P10 O7EA 112.17(13) . . ?
O1DA P10 O2DA 112.25(14) . . ?
O2DA P10 C24 107.33(15) . . ?
O2DA P10 O7EA 111.04(13) . . ?
O4AA P11 C32 107.23(16) . . ?
O4AA P11 O8 111.74(13) . . ?
O5AA P11 O4AA 111.10(14) . . ?
O5AA P11 C32 108.56(17) . . ?
O5AA P11 O8 111.60(14) . . ?
O8 P11 C32 106.35(17) . . ?
O8CA P12 C31 109.80(19) . . ?
O7AA P12 C31 106.50(19) . . ?
O7AA P12 O8CA 109.43(14) . . ?
O9BA P12 C31 105.07(18) . . ?
O9BA P12 O8CA 111.89(15) . . ?
O9BA P12 O7AA 113.88(15) . . ?
O12 P13 C38 105.97(19) . . ?
O12 P13 O9CA 110.64(14) . . ?
O9CA P13 C38 109.14(18) . . ?
O13 P13 C38 106.44(17) . . ?
O13 P13 O12 113.05(15) . . ?
O13 P13 O9CA 111.31(14) . . ?
Ti3 O2BA Ti4 102.94(9) . . ?
Ti7 O2BA Ti3 103.95(10) . . ?
Ti7 O2BA Ti4 102.46(10) . . ?
Ti3 O4BA Ti7 100.74(10) . . ?
C34 O4BA Ti3 131.4(2) . . ?
C34 O4BA Ti7 126.2(2) . . ?
Ti5 O5BA Ti8 102.49(10) . . ?
Ti6 O5BA Ti5 103.26(10) . . ?
Ti6 O5BA Ti8 102.44(10) . . ?
P1 O6 Co2 126.85(15) . . ?
Ti3 O8BA Ti4 101.03(10) . . ?
C33 O8BA Ti3 123.4(2) . . ?
C33 O8BA Ti4 133.7(2) . . ?
P1 O9 Ti8 126.52(15) . . ?
Ti8 O3AA Ti5 101.92(12) . . ?
C41 O3AA Ti5 131.6(3) . . ?
C41 O3AA Ti8 125.9(3) . . ?
P11 O4AA Ti3 126.26(14) . . ?
P11 O5AA Co1 125.35(15) . . ?
C7AA O0AA Ti4 152.3(3) . . ?
Ti6 O6AA Ti8 100.70(11) . . ?
C82 O6AA Ti6 124.9(3) . . ?
C82 O6AA Ti8 131.6(3) . . ?
C25 N7AA Co2 124.0(3) . . ?
C25 N7AA C35 117.5(3) . . ?
C35 N7AA Co2 117.8(3) . . ?
Ti5 O8AA Ti6 99.99(10) . . ?
C1BA O8AA Ti5 128.7(3) . . ?
C1BA O8AA Ti6 128.9(3) . . ?
C6 O9AA Ti3 149.7(4) . . ?
P1 O18 Ti5 127.41(15) . . ?
C18 O1BA Ti6 153.8(4) . . ?
C7 O3BA Ti5 157.1(4) . . ?
C55 N21 Co1 123.6(3) . . ?
C129 N21 Co1 120.9(3) . . ?
C129 N21 C55 115.3(4) . . ?
C1CA O22 Ti7 167.0(3) . . ?
C37 C23 C28 122.3(4) . . ?
C4AA C23 C28 119.4(4) . . ?
C4AA C23 C37 118.0(4) . . ?
C5DA C24 P10 122.1(3) . . ?
C1EA C24 P10 119.9(4) . . ?
C1EA C24 C5DA 117.9(4) . . ?
N7AA C25 C27 123.0(4) . . ?
C12 O26 Ti8 164.9(5) . . ?
C28 C27 C25 118.7(4) . . ?
C27 C28 C23 121.3(3) . . ?
C27 C28 C44 117.7(4) . . ?
C44 C28 C23 121.0(4) . . ?
C8DA C29 C31 119.6(6) . . ?
C29 C31 P12 118.5(4) . . ?
C19 C31 P12 123.2(4) . . ?
C19 C31 C29 117.4(5) . . ?
C3EA C32 P11 122.9(3) . . ?
C10 C32 P11 119.3(4) . . ?
C10 C32 C3EA 117.6(4) . . ?
O8BA C33 C46 109.4(4) . . ?
O8BA C33 C0FA 109.9(4) . . ?
C46 C33 C0FA 115.9(5) . . ?
O4BA C34 C4DA 109.9(4) . . ?
O4BA C34 C7DA 108.0(4) . . ?
C7DA C34 C4DA 114.3(4) . . ?
N7AA C35 C44 123.0(4) . . ?
C42 C36 P9 120.5(3) . . ?
C42 C36 C3CA 117.2(4) . . ?
C3CA C36 P9 122.2(3) . . ?
C23 C37 C55 119.9(4) . . ?
C0BA C38 P13 123.4(4) . . ?
C0BA C38 C5BA 117.9(5) . . ?
C5BA C38 P13 118.4(4) . . ?
O3AA C41 C0CA 110.1(4) . . ?
O3AA C41 C9EA 107.0(4) . . ?
C0CA C41 C9EA 114.8(5) . . ?
C36 C42 C6DA 120.2(5) . . ?
C35 C44 C28 120.1(5) . . ?
C1FA C45 C6DA 121.1(5) . . ?
N21 C55 C37 124.2(5) . . ?
O6AA C82 C1AA 109.2(4) . . ?
C186 C82 O6AA 113.0(4) . . ?
C186 C82 C1AA 118.7(5) . . ?
C3EA C102 C6AA 116.6(6) . . ?
N21 C129 C4AA 123.8(5) . . ?
P9 O2 Ti5 127.97(14) . . ?
P13 O12 Ti8 126.96(15) . . ?
C38 C0BA C0EA 121.0(6) . . ?
P9 O6CA Co2 124.23(14) . . ?
P12 O8CA Ti7 125.02(15) . . ?
P13 O9CA Ti6 126.69(15) . . ?
P10 O7EA Ti4 126.94(14) . . ?
P9 O0DA Ti6 126.94(15) . . ?
P10 O1DA Co1 126.82(14) . . ?
P11 O8 Ti7 128.71(15) . . ?
P10 O2DA Ti3 126.77(14) . . ?
P12 O7AA Ti4 127.75(15) . . ?
P12 O9BA Co1 129.60(14) . . ?
O22 C1CA C17 110.6(6) . . ?
C9AA C1CA O22 112.5(5) . . ?
C9AA C1CA C17 109.7(7) . . ?
C1FA C3CA C36 123.1(5) . . ?
C2CA C4CA C7CA 117.6(5) . . ?
O5 C4CA C2CA 111.2(4) . . ?
O5 C4CA C7CA 109.2(4) . . ?
C32 C3EA C102 122.8(5) . . ?
C8DA C6EA C8AA 119.2(6) . . ?
C23 C4AA C129 118.3(5) . . ?
C4EA C8EA C9DA 115.8(6) . . ?
C45 C1FA C3CA 118.8(6) . . ?
C20 C3DA C0EA 120.9(6) . . ?
C24 C5DA C4EA 121.2(5) . . ?
C42 C6DA C45 119.4(5) . . ?
C6EA C8DA C29 121.9(6) . . ?
C8EA C9DA C1EA 122.3(5) . . ?
C3DA C0EA C0BA 119.8(7) . . ?
C24 C1EA C9DA 118.5(5) . . ?
C8EA C4EA C5DA 123.8(6) . . ?
O6 P1 O9 111.77(15) . . ?
O6 P1 O18 113.03(15) . . ?
O6 P1 C2 106.38(19) . . ?
O9 P1 C2 108.51(19) . . ?
O18 P1 O9 110.10(15) . . ?
O18 P1 C2 106.8(2) . . ?
C5CA C2 P1 124.6(5) . . ?
C5CA C2 C5AA 116.6(6) . . ?
C5AA C2 P1 118.7(4) . . ?
Ti7 O5 Ti4 100.65(11) . . ?
C4CA O5 Ti4 125.9(2) . . ?
C4CA O5 Ti7 131.9(3) . . ?
C5 C7 O3BA 111.5(7) . . ?
C5 C7 C8 109.5(8) . . ?
C8 C7 O3BA 109.9(6) . . ?
C2 C5CA C14 123.4(9) . . ?
O8AA C1BA C4 112.7(4) . . ?
C6BA C1BA O8AA 115.5(5) . . ?
C6BA C1BA C4 114.0(5) . . ?
C32 C10 C9BA 120.5(7) . . ?
C3AA C12 O26 114.7(7) . . ?
C3AA C12 C4BA 127.2(8) . . ?
C4BA C12 O26 117.3(8) . . ?
P13 O13 Co2 126.72(15) . . ?
C9BA C6AA C102 122.6(7) . . ?
C2BA C5AA C2 122.0(6) . . ?
C31 C19 C8AA 122.3(7) . . ?
C3DA C20 C5BA 119.1(7) . . ?
C38 C5BA C20 121.0(7) . . ?
C0AA C6 O9AA 117.7(6) . . ?
C0AA C6 C2AA 123.2(8) . . ?
C2AA C6 O9AA 116.1(8) . . ?
C6AA C9BA C10 119.7(8) . . ?
C7BA C18 O1BA 118.8(9) . . ?
C7BA C18 C8BA 122.0(10) . . ?
C8BA C18 O1BA 114.9(8) . . ?
C6EA C8AA C19 119.1(8) . . ?
C11 C7AA O0AA 109.2(6) . . ?
C11 C7AA C13 112.3(7) . . ?
C13 C7AA O0AA 105.5(6) . . ?
C5AA C2BA C3BA 115.0(7) . . ?
C14 C3BA C2BA 125.9(9) . . ?
C3BA C14 C5CA 117.0(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.098 0.108 0.029 69 7 ' '
2 0.102 0.631 0.105 215 29 ' '
3 -0.102 0.131 0.395 215 29 ' '
4 -0.099 0.608 0.471 69 7 ' '
5 0.098 0.392 0.529 70 7 ' '
6 0.102 0.869 0.605 216 29 ' '
7 -0.102 0.369 0.895 215 29 ' '
8 -0.098 0.892 0.971 69 7 ' '
9 0.022 0.352 0.339 11 0 ' '
10 0.033 0.890 0.455 28 1 ' '
11 0.007 0.027 0.471 7 1 ' '
12 0.022 0.148 0.839 11 0 ' '
13 0.033 0.610 0.955 29 1 ' '
14 0.007 0.473 0.971 6 1 ' '
15 0.056 0.887 0.033 12 0 ' '
16 0.056 0.613 0.533 12 0 ' '
17 0.118 0.929 0.324 22 0 ' '
18 0.118 0.571 0.824 22 0 ' '
19 0.195 0.658 0.323 44 4 ' '
20 0.195 0.842 0.823 44 4 ' '
21 0.167 0.896 0.225 35 5 ' '
22 0.167 0.604 0.725 35 5 ' '
23 0.189 0.337 0.280 9 1 ' '
24 0.189 0.163 0.780 9 1 ' '
25 0.305 0.158 0.323 44 4 ' '
26 0.305 0.342 0.823 44 4 ' '
27 0.398 0.131 0.105 215 29 ' '
28 0.398 0.369 0.605 215 29 ' '
29 0.333 0.396 0.225 35 5 ' '
30 0.333 0.104 0.725 35 5 ' '
31 0.401 0.608 0.029 69 7 ' '
32 0.311 0.837 0.280 9 1 ' '
33 0.401 0.892 0.529 69 7 ' '
34 0.311 0.663 0.780 9 1 ' '
35 0.382 0.429 0.324 22 0 ' '
36 0.382 0.071 0.824 22 0 ' '
37 0.444 0.387 0.033 12 0 ' '
38 0.444 0.113 0.533 12 0 ' '
39 0.467 0.390 0.455 28 1 ' '
40 0.467 0.110 0.955 29 1 ' '
41 0.478 0.852 0.339 11 0 ' '
42 0.478 0.648 0.839 11 0 ' '
43 0.602 0.631 0.395 215 29 ' '
44 0.602 0.869 0.895 216 29 ' '
45 0.493 0.527 0.471 7 1 ' '
46 0.493 0.973 0.971 6 1 ' '
47 0.599 0.108 0.471 69 7 ' '
48 0.599 0.392 0.971 69 7 ' '
49 0.509 0.019 0.030 8 1 ' '
50 0.533 0.884 0.046 27 1 ' '
51 0.522 0.352 0.161 11 0 ' '
52 0.509 0.481 0.530 7 1 ' '
53 0.533 0.616 0.546 27 1 ' '
54 0.522 0.148 0.661 11 0 ' '
55 0.556 0.887 0.467 12 0 ' '
56 0.556 0.613 0.967 12 0 ' '
57 0.618 0.929 0.176 22 0 ' '
58 0.618 0.571 0.676 22 0 ' '
59 0.695 0.658 0.177 44 4 ' '
60 0.695 0.842 0.677 44 4 ' '
61 0.667 0.896 0.275 35 5 ' '
62 0.667 0.604 0.775 35 5 ' '
63 0.689 0.337 0.220 9 1 ' '
64 0.689 0.163 0.720 9 1 ' '
65 0.805 0.158 0.177 44 4 ' '
66 0.805 0.342 0.677 44 4 ' '
67 0.833 0.396 0.275 35 5 ' '
68 0.833 0.104 0.775 35 5 ' '
69 0.811 0.837 0.220 9 1 ' '
70 0.811 0.663 0.720 9 1 ' '
71 0.882 0.429 0.176 22 0 ' '
72 0.882 0.071 0.676 22 0 ' '
73 0.943 0.387 0.467 12 0 ' '
74 0.943 0.113 0.967 12 0 ' '
75 0.967 0.390 0.045 28 1 ' '
76 0.967 0.110 0.545 29 1 ' '
77 0.978 0.852 0.161 11 0 ' '
78 0.978 0.648 0.661 11 0 ' '
79 0.993 0.527 0.029 7 1 ' '
80 0.993 0.973 0.529 6 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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-144
_database_code_depnum_ccdc_archive 'CCDC 2064344'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2018-01-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H46 Co N2 O16 P3 Ti3'
_chemical_formula_sum            'C22 H46 Co N2 O16 P3 Ti3'
_chemical_formula_weight         890.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8788(7)
_cell_length_b                   39.052(2)
_cell_length_c                   10.4582(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.359(7)
_cell_angle_gamma                90
_cell_volume                     3908.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5704
_cell_measurement_temperature    292.7(3)
_cell_measurement_theta_max      25.7900
_cell_measurement_theta_min      4.0270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16596
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.7(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_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     -1.00  31.00   1.00   15.00    --   14.35  57.00 -30.00   32
  2  ω     44.00  70.00   1.00   15.00    --   14.35  57.00 -30.00   26
  3  ω    -27.00  53.00   1.00   15.00    --  -13.41  57.00 120.00   80
  4  ω    -55.00   2.00   1.00   15.00    --  -13.41 -38.00 -90.00   57
  5  ω    -19.00   8.00   1.00   15.00    --  -13.41 -99.00  60.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0130175000
_diffrn_orient_matrix_UB_12      -0.0175665000
_diffrn_orient_matrix_UB_13      -0.0152960000
_diffrn_orient_matrix_UB_21      -0.0651995000
_diffrn_orient_matrix_UB_22      0.0043034000
_diffrn_orient_matrix_UB_23      -0.0433132000
_diffrn_orient_matrix_UB_31      0.0328023000
_diffrn_orient_matrix_UB_32      0.0015551000
_diffrn_orient_matrix_UB_33      -0.0528636000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4907
_reflns_number_total             6866
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_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 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.1075
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+21.5120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00W(H00W), C00Y(H00Y), C15(H15), C0AA(H0AA), C1AA(H1AA)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U)
2.d X=CH2 refined with riding coordinates:
 N00P(H00A,H00B)
2.e Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C2AA(H2AA,H2AB,H2AC), C4(H4A,H4B,
 H4C), C4AA(H4AA,H4AB,H4AC), C3AA(H3AA,H3AB,H3AC), C2(H2A,H2B,H2C)
;
_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
Co01 Co 0.12284(7) 0.57433(2) 0.56644(7) 0.0603(2) Uani 1 1 d . . . . .
Ti02 Ti 0.39405(9) 0.59407(2) 0.32271(8) 0.0570(3) Uani 1 1 d . . . . .
Ti03 Ti 0.22323(10) 0.65809(2) 0.36198(10) 0.0636(3) Uani 1 1 d . . . . .
Ti04 Ti 0.47603(10) 0.63441(3) 0.58697(9) 0.0636(3) Uani 1 1 d . . . . .
P005 P 0.06697(14) 0.58935(4) 0.26346(13) 0.0601(4) Uani 1 1 d . . . . .
P006 P 0.43575(15) 0.55453(4) 0.59098(15) 0.0640(4) Uani 1 1 d . . . . .
P007 P 0.18911(16) 0.65042(4) 0.65003(14) 0.0705(4) Uani 1 1 d . . . . .
O008 O 0.2044(3) 0.57627(8) 0.2387(3) 0.0545(9) Uani 1 1 d . . . . .
O009 O 0.3087(3) 0.61619(8) 0.4553(3) 0.0486(9) Uani 1 1 d . . . . .
O00A O 0.0288(3) 0.57194(9) 0.3788(3) 0.0595(10) Uani 1 1 d . . . . .
O00B O 0.2920(3) 0.54667(9) 0.6121(3) 0.0617(10) Uani 1 1 d . . . . .
O00C O 0.5557(3) 0.61802(9) 0.4399(3) 0.0643(10) Uani 1 1 d . . . . .
O00D O 0.0661(4) 0.62836(10) 0.2727(3) 0.0676(11) Uani 1 1 d . . . . .
O00E O 0.4365(3) 0.55435(9) 0.4443(3) 0.0627(10) Uani 1 1 d . . . . .
O00F O 0.1169(4) 0.61697(10) 0.6593(3) 0.0705(11) Uani 1 1 d . . . . .
O00G O 0.4997(4) 0.58709(10) 0.6606(3) 0.0668(11) Uani 1 1 d . . . . .
O00H O 0.4757(4) 0.57828(10) 0.2020(3) 0.0696(11) Uani 1 1 d . . . . .
O00I O 0.1429(4) 0.66696(9) 0.5147(3) 0.0715(11) Uani 1 1 d . . . . .
O00J O 0.4057(4) 0.67598(9) 0.4735(4) 0.0714(11) Uani 1 1 d . . . . .
O00K O 0.3290(3) 0.63960(9) 0.2370(3) 0.0628(10) Uani 1 1 d . . . . .
O00L O 0.3491(4) 0.64802(10) 0.6971(3) 0.0713(11) Uani 1 1 d . . . . .
O00M O 0.1550(4) 0.69594(10) 0.2776(4) 0.0851(14) Uani 1 1 d . . . . .
N00N N -0.0062(4) 0.54811(11) 0.6613(4) 0.0610(13) Uani 1 1 d . . . . .
O00O O 0.6286(4) 0.65051(11) 0.6925(4) 0.0859(14) Uani 1 1 d . . . . .
N00P N -0.1436(5) 0.52136(12) 0.4778(4) 0.0744(15) Uani 1 1 d . . . . .
H00A H -0.1003 0.5325 0.4292 0.089 Uiso 1 1 calc R . . . .
H00B H -0.2090 0.5073 0.4423 0.089 Uiso 1 1 calc R . . . .
C00Q C -0.1092(5) 0.52590(12) 0.6084(5) 0.0565(14) Uani 1 1 d . . . . .
C00R C -0.1780(6) 0.50717(15) 0.6893(6) 0.0758(18) Uani 1 1 d . . . . .
H00R H -0.2474 0.4914 0.6526 0.091 Uiso 1 1 calc R . . . .
C00S C 0.0265(7) 0.55322(16) 0.7930(6) 0.082(2) Uani 1 1 d . . . . .
H00S H 0.0957 0.5690 0.8297 0.098 Uiso 1 1 calc R . . . .
C00T C -0.1416(7) 0.51247(17) 0.8189(7) 0.104(2) Uani 1 1 d . . . . .
H00T H -0.1862 0.5001 0.8726 0.124 Uiso 1 1 calc R . . . .
C00U C -0.0397(8) 0.53572(18) 0.8755(6) 0.105(3) Uani 1 1 d . . . . .
H00U H -0.0161 0.5396 0.9661 0.126 Uiso 1 1 calc R . . . .
C00W C 0.5289(9) 0.5617(3) 0.1100(7) 0.160(3) Uani 1 1 d . . . . .
H00W H 0.5777 0.5809 0.0814 0.192 Uiso 1 1 calc R . . . .
C00Y C 0.4501(10) 0.71052(19) 0.4983(10) 0.151(4) Uani 1 1 d . . . . .
H00Y H 0.3713 0.7212 0.4352 0.181 Uiso 1 1 calc R . . . .
C012 C 0.4320(13) 0.5551(3) -0.0084(9) 0.254(6) Uani 1 1 d . . . . .
H01A H 0.3623 0.5727 -0.0251 0.381 Uiso 1 1 calc GR . . . .
H01B H 0.3883 0.5333 -0.0031 0.381 Uiso 1 1 calc GR . . . .
H01C H 0.4785 0.5545 -0.0788 0.381 Uiso 1 1 calc GR . . . .
C3 C 0.5530(12) 0.7221(3) 0.4425(12) 0.279(5) Uani 1 1 d . . . . .
H3A H 0.6373 0.7094 0.4773 0.418 Uiso 1 1 calc GR . . . .
H3B H 0.5697 0.7460 0.4625 0.418 Uiso 1 1 calc GR . . . .
H3C H 0.5242 0.7191 0.3485 0.418 Uiso 1 1 calc GR . . . .
C5 C 0.6357(12) 0.5413(3) 0.1524(11) 0.329(6) Uani 1 1 d . . . . .
H5A H 0.7117 0.5540 0.2069 0.494 Uiso 1 1 calc GR . . . .
H5B H 0.6643 0.5319 0.0784 0.494 Uiso 1 1 calc GR . . . .
H5C H 0.6096 0.5231 0.2031 0.494 Uiso 1 1 calc GR . . . .
C6 C 0.4301(16) 0.7253(3) 0.6044(13) 0.267(7) Uani 1 1 d . . . . .
H6A H 0.3927 0.7089 0.6549 0.401 Uiso 1 1 calc GR . . . .
H6B H 0.3654 0.7439 0.5794 0.401 Uiso 1 1 calc GR . . . .
H6C H 0.5174 0.7339 0.6566 0.401 Uiso 1 1 calc GR . . . .
C14 C 0.2029(14) 0.6401(4) 0.0183(9) 0.250(7) Uani 1 1 d . . . . .
H14A H 0.2053 0.6161 -0.0005 0.374 Uiso 1 1 calc GR . . . .
H14B H 0.1925 0.6529 -0.0618 0.374 Uiso 1 1 calc GR . . . .
H14C H 0.1253 0.6448 0.0557 0.374 Uiso 1 1 calc GR . . . .
C15 C 0.3232(9) 0.6493(2) 0.1051(7) 0.127(3) Uani 1 1 d . . . . .
H15 H 0.3801 0.6304 0.0856 0.152 Uiso 1 1 calc R . . . .
C19 C 0.4062(12) 0.6743(3) 0.0855(10) 0.253(5) Uani 1 1 d . . . . .
H19A H 0.4899 0.6647 0.0694 0.380 Uiso 1 1 calc GR . . . .
H19B H 0.4299 0.6886 0.1623 0.380 Uiso 1 1 calc GR . . . .
H19C H 0.3591 0.6876 0.0106 0.380 Uiso 1 1 calc GR . . . .
C2AA C 0.0915(14) 0.7506(3) 0.240(2) 0.404(15) Uani 1 1 d . . . . .
H2AA H 0.0757 0.7574 0.3237 0.606 Uiso 1 1 calc GR . . . .
H2AB H 0.0385 0.7651 0.1718 0.606 Uiso 1 1 calc GR . . . .
H2AC H 0.1891 0.7527 0.2436 0.606 Uiso 1 1 calc GR . . . .
C0AA C 0.0541(10) 0.7204(2) 0.2171(14) 0.205(5) Uani 1 1 d . . . . .
H0AA H 0.0443 0.7175 0.1222 0.246 Uiso 1 1 calc R . . . .
C4 C -0.0786(12) 0.7143(3) 0.2350(16) 0.283(8) Uani 1 1 d . . . . .
H4A H -0.0995 0.6903 0.2242 0.425 Uiso 1 1 calc GR . . . .
H4B H -0.1463 0.7271 0.1710 0.425 Uiso 1 1 calc GR . . . .
H4C H -0.0819 0.7213 0.3222 0.425 Uiso 1 1 calc GR . . . .
C1AA C 0.7784(18) 0.6507(4) 0.8019(16) 0.262(8) Uiso 1 1 d . . . . .
H1AA H 0.8560 0.6414 0.7697 0.314 Uiso 1 1 calc R . . . .
C4AA C 0.778(2) 0.6823(6) 0.810(2) 0.389(13) Uiso 1 1 d . . . . .
H4AA H 0.7386 0.6920 0.7247 0.584 Uiso 1 1 calc GR . . . .
H4AB H 0.8725 0.6904 0.8422 0.584 Uiso 1 1 calc GR . . . .
H4AC H 0.7238 0.6891 0.8702 0.584 Uiso 1 1 calc GR . . . .
C3AA C 0.7473(18) 0.6332(5) 0.8908(17) 0.321(10) Uiso 1 1 d . . . . .
H3AA H 0.6937 0.6469 0.9366 0.481 Uiso 1 1 calc GR . . . .
H3AB H 0.8312 0.6255 0.9519 0.481 Uiso 1 1 calc GR . . . .
H3AC H 0.6931 0.6137 0.8520 0.481 Uiso 1 1 calc GR . . . .
C1 C 0.7067(7) 0.61053(19) 0.4520(7) 0.100(2) Uiso 1 1 d . . . . .
H1A H 0.7564 0.6082 0.5440 0.120 Uiso 1 1 calc R . . . .
H1B H 0.7173 0.5895 0.4061 0.120 Uiso 1 1 calc R . . . .
C2 C 0.7594(11) 0.6393(3) 0.3924(10) 0.173(4) Uiso 1 1 d . . . . .
H2A H 0.7158 0.6398 0.2996 0.260 Uiso 1 1 calc GR . . . .
H2B H 0.8587 0.6371 0.4057 0.260 Uiso 1 1 calc GR . . . .
H2C H 0.7387 0.6602 0.4325 0.260 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O00A 1.954(3) . ?
Co01 O00B 1.947(3) . ?
Co01 O00F 1.936(4) . ?
Co01 N00N 2.070(5) . ?
Ti02 Ti03 3.1003(14) . ?
Ti02 Ti04 3.1090(13) . ?
Ti02 O008 1.987(3) . ?
Ti02 O009 1.990(3) . ?
Ti02 O00C 1.989(3) . ?
Ti02 O00E 1.984(4) . ?
Ti02 O00H 1.769(4) . ?
Ti02 O00K 2.023(4) . ?
Ti03 Ti04 3.1167(13) . ?
Ti03 O009 1.984(3) . ?
Ti03 O00D 1.977(4) . ?
Ti03 O00I 1.982(4) . ?
Ti03 O00J 2.014(3) . ?
Ti03 O00K 2.000(4) . ?
Ti03 O00M 1.767(4) . ?
Ti04 O009 2.002(3) . ?
Ti04 O00C 1.999(4) . ?
Ti04 O00G 1.993(4) . ?
Ti04 O00J 2.029(4) . ?
Ti04 O00L 1.974(4) . ?
Ti04 O00O 1.749(4) . ?
P005 O008 1.532(4) . ?
P005 O00A 1.511(4) . ?
P005 O00D 1.527(4) . ?
P006 O00B 1.522(4) . ?
P006 O00E 1.536(4) . ?
P006 O00G 1.523(4) . ?
P007 O00F 1.503(4) . ?
P007 O00I 1.519(4) . ?
P007 O00L 1.538(4) . ?
O00C C1 1.493(8) . ?
O00H C00W 1.369(9) . ?
O00J C00Y 1.422(8) . ?
O00K C15 1.418(8) . ?
O00M C0AA 1.411(10) . ?
N00N C00Q 1.347(6) . ?
N00N C00S 1.349(7) . ?
O00O C1AA 1.631(16) . ?
N00P H00A 0.8600 . ?
N00P H00B 0.8600 . ?
N00P C00Q 1.335(7) . ?
C00Q C00R 1.414(8) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.329(8) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.385(9) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.376(9) . ?
C00U H00U 0.9300 . ?
C00W H00W 0.9800 . ?
C00W C012 1.388(12) . ?
C00W C5 1.308(14) . ?
C00Y H00Y 0.9800 . ?
C00Y C3 1.369(15) . ?
C00Y C6 1.308(15) . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.353(14) . ?
C15 H15 0.9800 . ?
C15 C19 1.323(13) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C2AA C0AA 1.243(16) . ?
C0AA H0AA 0.9800 . ?
C0AA C4 1.390(16) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1AA H1AA 0.9800 . ?
C1AA C4AA 1.24(3) . ?
C1AA C3AA 1.25(2) . ?
C4AA H4AA 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.444(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00A Co01 N00N 105.19(15) . . ?
O00B Co01 O00A 112.64(15) . . ?
O00B Co01 N00N 101.61(16) . . ?
O00F Co01 O00A 118.62(15) . . ?
O00F Co01 O00B 119.02(14) . . ?
O00F Co01 N00N 94.92(16) . . ?
Ti03 Ti02 Ti04 60.26(3) . . ?
O008 Ti02 Ti03 81.73(10) . . ?
O008 Ti02 Ti04 125.41(10) . . ?
O008 Ti02 O009 86.78(13) . . ?
O008 Ti02 O00C 164.12(15) . . ?
O008 Ti02 O00K 87.16(14) . . ?
O009 Ti02 Ti03 38.64(9) . . ?
O009 Ti02 Ti04 38.98(8) . . ?
O009 Ti02 O00K 77.53(13) . . ?
O00C Ti02 Ti03 85.38(11) . . ?
O00C Ti02 Ti04 38.91(11) . . ?
O00C Ti02 O009 77.36(13) . . ?
O00C Ti02 O00K 88.73(14) . . ?
O00E Ti02 Ti03 125.54(11) . . ?
O00E Ti02 Ti04 81.91(10) . . ?
O00E Ti02 O008 92.08(14) . . ?
O00E Ti02 O009 87.22(14) . . ?
O00E Ti02 O00C 87.88(14) . . ?
O00E Ti02 O00K 164.76(15) . . ?
O00H Ti02 Ti03 137.32(13) . . ?
O00H Ti02 Ti04 138.29(12) . . ?
O00H Ti02 O008 96.29(15) . . ?
O00H Ti02 O009 174.59(16) . . ?
O00H Ti02 O00C 99.47(16) . . ?
O00H Ti02 O00E 97.10(17) . . ?
O00H Ti02 O00K 98.12(16) . . ?
O00K Ti02 Ti03 39.31(10) . . ?
O00K Ti02 Ti04 86.12(10) . . ?
Ti02 Ti03 Ti04 60.01(3) . . ?
O009 Ti03 Ti02 38.80(9) . . ?
O009 Ti03 Ti04 38.76(8) . . ?
O009 Ti03 O00J 77.91(13) . . ?
O009 Ti03 O00K 78.23(13) . . ?
O00D Ti03 Ti02 81.56(11) . . ?
O00D Ti03 Ti04 124.77(11) . . ?
O00D Ti03 O009 86.34(14) . . ?
O00D Ti03 O00I 93.37(15) . . ?
O00D Ti03 O00J 164.20(16) . . ?
O00D Ti03 O00K 87.45(15) . . ?
O00I Ti03 Ti02 125.98(11) . . ?
O00I Ti03 Ti04 81.34(11) . . ?
O00I Ti03 O009 87.38(14) . . ?
O00I Ti03 O00J 87.26(15) . . ?
O00I Ti03 O00K 165.50(15) . . ?
O00J Ti03 Ti02 85.30(11) . . ?
O00J Ti03 Ti04 39.73(10) . . ?
O00K Ti03 Ti02 39.85(10) . . ?
O00K Ti03 Ti04 86.30(10) . . ?
O00K Ti03 O00J 88.06(15) . . ?
O00M Ti03 Ti02 139.56(15) . . ?
O00M Ti03 Ti04 139.48(14) . . ?
O00M Ti03 O009 177.26(18) . . ?
O00M Ti03 O00D 95.61(17) . . ?
O00M Ti03 O00I 94.41(18) . . ?
O00M Ti03 O00J 100.08(17) . . ?
O00M Ti03 O00K 99.91(18) . . ?
Ti02 Ti04 Ti03 59.73(3) . . ?
O009 Ti04 Ti02 38.71(9) . . ?
O009 Ti04 Ti03 38.34(9) . . ?
O009 Ti04 O00J 77.15(13) . . ?
O00C Ti04 Ti02 38.67(9) . . ?
O00C Ti04 Ti03 84.77(10) . . ?
O00C Ti04 O009 76.85(13) . . ?
O00C Ti04 O00J 87.10(15) . . ?
O00G Ti04 Ti02 81.56(10) . . ?
O00G Ti04 Ti03 124.19(10) . . ?
O00G Ti04 O009 86.21(13) . . ?
O00G Ti04 O00C 88.25(16) . . ?
O00G Ti04 O00J 163.33(14) . . ?
O00J Ti04 Ti02 84.82(10) . . ?
O00J Ti04 Ti03 39.38(10) . . ?
O00L Ti04 Ti02 126.30(11) . . ?
O00L Ti04 Ti03 81.65(10) . . ?
O00L Ti04 O009 87.79(14) . . ?
O00L Ti04 O00C 164.47(14) . . ?
O00L Ti04 O00G 93.15(16) . . ?
O00L Ti04 O00J 87.19(16) . . ?
O00O Ti04 Ti02 137.45(15) . . ?
O00O Ti04 Ti03 140.66(15) . . ?
O00O Ti04 O009 175.73(18) . . ?
O00O Ti04 O00C 99.11(17) . . ?
O00O Ti04 O00G 95.12(17) . . ?
O00O Ti04 O00J 101.41(18) . . ?
O00O Ti04 O00L 96.18(18) . . ?
O00A P005 O008 113.1(2) . . ?
O00A P005 O00D 113.1(2) . . ?
O00D P005 O008 111.2(2) . . ?
O00B P006 O00E 112.33(19) . . ?
O00B P006 O00G 113.0(2) . . ?
O00G P006 O00E 112.2(2) . . ?
O00F P007 O00I 113.1(2) . . ?
O00F P007 O00L 113.1(2) . . ?
O00I P007 O00L 111.8(2) . . ?
P005 O008 Ti02 125.93(19) . . ?
Ti02 O009 Ti04 102.30(14) . . ?
Ti03 O009 Ti02 102.56(14) . . ?
Ti03 O009 Ti04 102.89(14) . . ?
P005 O00A Co01 129.0(2) . . ?
P006 O00B Co01 128.9(2) . . ?
Ti02 O00C Ti04 102.43(15) . . ?
C1 O00C Ti02 126.3(4) . . ?
C1 O00C Ti04 124.9(3) . . ?
P005 O00D Ti03 126.9(2) . . ?
P006 O00E Ti02 125.7(2) . . ?
P007 O00F Co01 129.9(2) . . ?
P006 O00G Ti04 126.5(2) . . ?
C00W O00H Ti02 171.6(5) . . ?
P007 O00I Ti03 126.1(2) . . ?
Ti03 O00J Ti04 100.88(15) . . ?
C00Y O00J Ti03 128.7(4) . . ?
C00Y O00J Ti04 127.4(4) . . ?
Ti03 O00K Ti02 100.84(15) . . ?
C15 O00K Ti02 126.7(4) . . ?
C15 O00K Ti03 129.6(4) . . ?
P007 O00L Ti04 125.5(2) . . ?
C0AA O00M Ti03 158.3(5) . . ?
C00Q N00N Co01 127.8(4) . . ?
C00Q N00N C00S 118.7(5) . . ?
C00S N00N Co01 113.3(4) . . ?
C1AA O00O Ti04 159.1(7) . . ?
H00A N00P H00B 120.0 . . ?
C00Q N00P H00A 120.0 . . ?
C00Q N00P H00B 120.0 . . ?
N00N C00Q C00R 120.9(5) . . ?
N00P C00Q N00N 118.8(5) . . ?
N00P C00Q C00R 120.4(4) . . ?
C00Q C00R H00R 120.6 . . ?
C00T C00R C00Q 118.8(5) . . ?
C00T C00R H00R 120.6 . . ?
N00N C00S H00S 118.9 . . ?
N00N C00S C00U 122.2(6) . . ?
C00U C00S H00S 118.9 . . ?
C00R C00T H00T 119.2 . . ?
C00R C00T C00U 121.7(7) . . ?
C00U C00T H00T 119.2 . . ?
C00S C00U H00U 121.1 . . ?
C00T C00U C00S 117.8(6) . . ?
C00T C00U H00U 121.1 . . ?
O00H C00W H00W 98.8 . . ?
O00H C00W C012 114.5(8) . . ?
C012 C00W H00W 98.8 . . ?
C5 C00W O00H 117.9(8) . . ?
C5 C00W H00W 98.8 . . ?
C5 C00W C012 120.6(9) . . ?
O00J C00Y H00Y 97.0 . . ?
C3 C00Y O00J 117.6(9) . . ?
C3 C00Y H00Y 97.0 . . ?
C6 C00Y O00J 117.9(9) . . ?
C6 C00Y H00Y 97.0 . . ?
C6 C00Y C3 120.1(10) . . ?
C00W C012 H01A 109.5 . . ?
C00W C012 H01B 109.5 . . ?
C00W C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00Y C3 H3A 109.5 . . ?
C00Y C3 H3B 109.5 . . ?
C00Y C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C00W C5 H5A 109.5 . . ?
C00W C5 H5B 109.5 . . ?
C00W C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C00Y C6 H6A 109.5 . . ?
C00Y C6 H6B 109.5 . . ?
C00Y C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
O00K C15 H15 96.6 . . ?
C14 C15 O00K 113.5(8) . . ?
C14 C15 H15 96.6 . . ?
C19 C15 O00K 118.1(7) . . ?
C19 C15 C14 124.5(9) . . ?
C19 C15 H15 96.6 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C0AA C2AA H2AA 109.5 . . ?
C0AA C2AA H2AB 109.5 . . ?
C0AA C2AA H2AC 109.5 . . ?
O00M C0AA H0AA 104.9 . . ?
C2AA C0AA O00M 114.3(11) . . ?
C2AA C0AA H0AA 104.9 . . ?
C2AA C0AA C4 112.4(13) . . ?
C4 C0AA O00M 114.1(9) . . ?
C4 C0AA H0AA 104.9 . . ?
C0AA C4 H4A 109.5 . . ?
C0AA C4 H4B 109.5 . . ?
C0AA C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O00O C1AA H1AA 114.1 . . ?
C4AA C1AA O00O 92.1(14) . . ?
C4AA C1AA H1AA 114.1 . . ?
C4AA C1AA C3AA 119(2) . . ?
C3AA C1AA O00O 99.8(14) . . ?
C3AA C1AA H1AA 114.1 . . ?
C1AA C4AA H4AA 109.5 . . ?
C1AA C4AA H4AB 109.5 . . ?
C1AA C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C1AA C3AA H3AA 109.5 . . ?
C1AA C3AA H3AB 109.5 . . ?
C1AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
O00C C1 H1A 110.6 . . ?
O00C C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 O00C 105.7(6) . . ?
C2 C1 H1A 110.6 . . ?
C2 C1 H1B 110.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_olex2_date_sample_data_collection 2017-09-26
_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 1.497
_oxdiff_exptl_absorpt_empirical_full_min 0.683
####################################################################### 
# 
# 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-147
_database_code_depnum_ccdc_archive 'CCDC 2064347'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2018-03-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C122 H204 Co4 N10 O58 P12 Ti12 Zn, 2(C3 H8 O), 2(H2 O)'
_chemical_formula_sum            'C128 H224 Co4 N10 O62 P12 Ti12 Zn'
_chemical_formula_weight         4142.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C O N P Co Ti'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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'
Zn Zn -1.5491 0.6778 '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                   10.6262(2)
_cell_length_b                   19.5486(6)
_cell_length_c                   23.3267(6)
_cell_angle_alpha                84.685(2)
_cell_angle_beta                 77.637(2)
_cell_angle_gamma                78.455(2)
_cell_volume                     4631.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12145
_cell_measurement_temperature    100.00(16)
_cell_measurement_theta_max      69.1220
_cell_measurement_theta_min      4.3210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31674
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.101
_diffrn_reflns_theta_min         3.885
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  35.00   1.00    3.00    --  -40.84  38.00 120.00  102
  2  ω    -70.00  28.00   1.00    3.00    --  -40.84  57.00-120.00   98
  3  ω     70.00  97.00   1.00    3.00    --   40.84-125.00-120.00   27
  4  ω     81.00 109.00   1.00   13.50    --   97.72 -95.00-150.00   28
  5  ω    123.00 175.00   1.00   13.50    --   97.72  30.00 -90.00   52
  6  ω    109.00 173.00   1.00   13.50    --   97.72 125.00  30.00   64
  7  ω     99.00 134.00   1.00   13.50    --   97.72 125.00  90.00   35
  8  ω     98.00 145.00   1.00   13.50    --   97.72 125.00 120.00   47
  9  ω     18.00 159.00   1.00   13.50    --   97.72 -15.00  90.00  141
 10  ω     29.00 128.00   1.00   13.50    --   97.72 -61.00 120.00   99
 11  ω     23.00 117.00   1.00   13.50    --   97.72-125.00  60.00   94
 12  ω     17.00 108.00   1.00   13.50    --   97.72 -95.00 120.00   91
 13  ω     15.00  87.00   1.00   13.50    --   97.72 -95.00 -30.00   72
 14  ω    105.00 173.00   1.00   13.50    --   97.72 125.00-180.00   68
 15  ω   -106.00 -14.00   1.00    3.00    --  -40.84 -38.00 -60.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0211647000
_diffrn_orient_matrix_UB_12      -0.0347673000
_diffrn_orient_matrix_UB_13      -0.0588011000
_diffrn_orient_matrix_UB_21      0.0142783000
_diffrn_orient_matrix_UB_22      -0.0725802000
_diffrn_orient_matrix_UB_23      0.0324559000
_diffrn_orient_matrix_UB_31      -0.1488641000
_diffrn_orient_matrix_UB_32      0.0032443000
_diffrn_orient_matrix_UB_33      0.0085226000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11071
_reflns_number_total             16715
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         16715
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0833
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1150P)²+19.7750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2418
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O00H-H00H
 0.85 with sigma of 0.01
 H14-H0Ad
 1.85 with sigma of 0.02
 C01Y-H00H
 1.905852 with sigma of 0.02
 Zn01-H00H
 2.963689 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Free rotating group:
 O021(H4ba,H)
4.b Ternary CH refined with riding coordinates:
 C01Y(H01Y), C026(H026), C027(H027), C029(H029), C02A(H02g), C02E(H02n),
 C02F(H02o), C02H(H02s), C02I(H02t), C02J(H02u), C02N(H02), C02P(H1aa), C14(H14)
4.c Secondary CH2 refined with riding coordinates:
 C02L(H02y,He)
4.d Aromatic/amide H refined with riding coordinates:
 C01H(H01H), C01O(H01O), C01R(H01R), C01T(H01T), C01U(H01U), C01V(H01V),
 C01W(H01W), C01X(H01X), C01Z(H01Z), C020(H020), C022(H022), C023(H023)
4.e Idealised Me refined as rotating group:
 C024(H02a,H02b,H02c), C025(H02d,H02e,H02f), C028(H2ba,Ha,Hb), C02B(H02h,H02i,
 H02j), C02C(H02k,H02l,H02m), C02D(H3ba,Hc,Hd), C02G(H02p,H02q,H02r), C02K(H02v,
 H02w,H02x), C02M(H02z,Hf,Hg), C02O(H0aa,Hh,Hi), C02Q(H2aa,Hj,Hk), C02R(H3aa,Hl,
 Hm), C02S(H4aa,Hn,Ho), C02T(H5aa,Hp,Hq), C02U(H6aa,Hr,Hs), C02V(H7aa,Ht,Hu),
 C02W(H8aa,Hv,Hw), C02X(H9aa,Hx,Hy), C02Y(H0ba,Hz,H5ba), C02Z(H1ba,H6ba,H7ba),
 C030(H03a,H03b,H03c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C17(H17a,H17b,
 H17c), C19(H19a,H19b,H19c), C1AA(H1Ab,H1Ac,H1Ad), C0AA(H0Ab,H0Ac,H0Ad)
4.f Idealised tetrahedral OH refined as rotating group:
 O01C(H01C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.0000 0.5000 0.5000 0.03044(17) Uani 1 2 d DS T P . .
Co02 Co 0.82824(5) 0.58550(4) 0.26653(3) 0.03325(16) Uani 1 1 d . . . . .
Co03 Co 0.32212(6) 0.03124(4) 0.64901(3) 0.03751(17) Uani 1 1 d . . . . .
Ti04 Ti 1.07454(7) 0.72021(4) 0.19917(3) 0.0428(2) Uani 1 1 d . . . . .
Ti05 Ti 1.18029(7) 0.57086(5) 0.15495(3) 0.0419(2) Uani 1 1 d . . . . .
Ti06 Ti 0.95647(7) 0.66769(4) 0.10375(3) 0.0406(2) Uani 1 1 d . . . . .
Ti00 Ti 0.43851(9) -0.04653(5) 0.80487(4) 0.0555(3) Uani 1 1 d . . . . .
Ti08 Ti 0.39204(10) -0.16172(5) 0.73289(4) 0.0565(3) Uani 1 1 d . . . . .
Ti1 Ti 0.64641(9) -0.09934(5) 0.69359(4) 0.0564(3) Uani 1 1 d . . . . .
P00A P 0.92811(11) 0.51439(6) 0.14825(5) 0.0419(3) Uani 1 1 d . . . . .
P00B P 1.09907(9) 0.59151(6) 0.29042(4) 0.0389(3) Uani 1 1 d . . . . .
P00C P 0.76912(11) 0.73723(7) 0.21463(5) 0.0447(3) Uani 1 1 d . . . . .
P00D P 0.17148(12) -0.03091(7) 0.76437(5) 0.0491(3) Uani 1 1 d . . . . .
P00E P 0.47441(13) -0.11012(7) 0.60123(5) 0.0514(3) Uani 1 1 d . . . . .
P00F P 0.54356(12) 0.06077(7) 0.70749(6) 0.0527(3) Uani 1 1 d . . . . .
O00G O 0.9643(2) 0.57291(14) 0.31322(11) 0.0354(7) Uani 1 1 d . . . . .
O00H O -0.0556(2) 0.47607(14) 0.41229(11) 0.0375(7) Uani 1 1 d D . . . .
H00H H -0.0670(19) 0.5048(4) 0.3832(3) 0.056 Uiso 1 1 d DR . . . .
O00I O 1.0124(2) 0.63609(15) 0.17970(11) 0.0370(7) Uani 1 1 d . . . . .
O00J O 0.8412(2) 0.51699(15) 0.20902(11) 0.0405(7) Uani 1 1 d . . . . .
O00K O 0.7267(3) 0.67861(16) 0.25743(12) 0.0414(8) Uani 1 1 d . . . . .
O00L O 1.1383(3) 0.61325(17) 0.07748(12) 0.0442(8) Uani 1 1 d . . . . .
O00M O 1.0910(2) 0.66936(16) 0.27563(12) 0.0429(8) Uani 1 1 d . . . . .
O00N O 0.7918(3) 0.71819(17) 0.15071(12) 0.0456(8) Uani 1 1 d . . . . .
O00O O 0.8909(3) 0.57911(16) 0.10871(12) 0.0431(8) Uani 1 1 d . . . . .
N00P N -0.0855(3) 0.41929(17) 0.54275(13) 0.0318(8) Uani 1 1 d . . . . .
O00Q O 0.1724(3) 0.01950(16) 0.71149(13) 0.0466(9) Uani 1 1 d . . . . .
O00R O 0.8879(3) 0.76165(16) 0.22803(13) 0.0467(8) Uani 1 1 d . . . . .
O00S O 0.4527(3) -0.07121(16) 0.72244(13) 0.0445(8) Uani 1 1 d . . . . .
N00T N 0.1783(2) 0.43004(17) 0.48242(13) 0.0300(8) Uani 1 1 d . . . . .
O00U O 0.3902(3) -0.03948(17) 0.59160(13) 0.0497(9) Uani 1 1 d . . . . .
O00V O 1.0749(3) 0.49953(17) 0.14983(12) 0.0455(8) Uani 1 1 d . . . . .
O00W O 0.4458(3) 0.08275(16) 0.66809(14) 0.0483(8) Uani 1 1 d . . . . .
O00X O 1.1794(2) 0.54707(16) 0.23930(12) 0.0430(8) Uani 1 1 d . . . . .
O00Y O 1.2418(3) 0.65980(18) 0.16347(13) 0.0529(9) Uani 1 1 d . . . . .
O00Z O 0.2491(3) -0.01456(18) 0.80772(14) 0.0539(10) Uani 1 1 d . . . . .
O010 O 1.0428(3) 0.74600(16) 0.11697(13) 0.0492(8) Uani 1 1 d . . . . .
O011 O 0.9163(3) 0.69795(19) 0.03484(13) 0.0558(10) Uani 1 1 d . . . . .
O012 O 0.6076(3) -0.10537(19) 0.61527(15) 0.0574(10) Uani 1 1 d . . . . .
N01 N 0.6808(3) 0.54811(19) 0.32689(14) 0.0363(9) Uani 1 1 d . . . . .
O014 O 0.6537(3) 0.00152(19) 0.68294(15) 0.0582(10) Uani 1 1 d . . . . .
O015 O 1.3330(3) 0.5193(2) 0.12716(15) 0.0620(11) Uani 1 1 d . . . . .
O016 O 0.4826(3) 0.04524(18) 0.77121(15) 0.0565(9) Uani 1 1 d . . . . .
N017 N 0.2109(3) -0.10703(18) 0.74884(15) 0.0400(9) Uani 1 1 d . . . . .
N018 N 0.2379(3) 0.11809(18) 0.60495(15) 0.0368(9) Uani 1 1 d . . . . .
O019 O 0.4009(3) -0.15669(17) 0.64786(15) 0.0567(10) Uani 1 1 d . . . . .
O01A O 0.5897(4) -0.19119(18) 0.71618(17) 0.0657(12) Uani 1 1 d . . . . .
O01B O 0.6298(3) -0.0885(2) 0.78167(15) 0.0640(11) Uani 1 1 d . . . . .
O01C O 0.4805(3) 0.82335(19) 0.43361(17) 0.0622(11) Uani 1 1 d . . . . .
H01C H 0.5010 0.8570 0.4126 0.093 Uiso 1 1 calc GR . . . .
O01D O 1.1322(3) 0.79374(18) 0.21269(14) 0.0662(10) Uani 1 1 d . . . . .
O01E O 0.4039(4) -0.14484(19) 0.81578(14) 0.0628(11) Uani 1 1 d . . . . .
C01F C 0.2945(3) 0.4473(2) 0.45399(15) 0.0306(9) Uani 1 1 d . . . . .
C01G C 0.3120(3) 0.5137(2) 0.43106(15) 0.0289(9) Uani 1 1 d . . . . .
C01H C 0.3969(3) 0.3867(2) 0.45516(16) 0.0303(9) Uani 1 1 d . . . . .
H01H H 0.4851 0.3841 0.4381 0.036 Uiso 1 1 calc R . . . .
C01I C 0.1526(3) 0.2523(2) 0.55674(17) 0.0337(10) Uani 1 1 d . . . . .
C01J C -0.2177(3) 0.4236(2) 0.56644(15) 0.0294(9) Uani 1 1 d . . . . .
C01K C 0.3465(4) -0.2445(2) 0.74941(19) 0.0409(11) Uani 1 1 d . . . . .
C01L C 0.2037(3) 0.3624(2) 0.50222(16) 0.0333(10) Uani 1 1 d . . . . .
C01M C 0.4456(3) 0.5222(2) 0.39630(16) 0.0328(9) Uani 1 1 d . . . . .
C01N C 0.8187(3) -0.1258(2) 0.67580(19) 0.0387(11) Uani 1 1 d . . . . .
C01O C 0.1875(4) 0.1733(2) 0.63901(17) 0.0359(10) Uani 1 1 d . . . . .
H01O H 0.1812 0.1660 0.6794 0.043 Uiso 1 1 calc R . . . .
C01P C -0.0268(3) 0.35190(19) 0.55083(15) 0.0309(9) Uani 1 1 d . . . . .
C01Q C 0.1075(3) 0.3249(2) 0.53455(17) 0.0324(10) Uani 1 1 d . . . . .
C01R C 0.1457(4) 0.2389(2) 0.61722(18) 0.0391(11) Uani 1 1 d . . . . .
H01R H 0.1122 0.2751 0.6426 0.047 Uiso 1 1 calc R . . . .
C01S C 0.4349(4) -0.0279(2) 0.87856(16) 0.0393(11) Uani 1 1 d . . . . .
C01T C 0.5294(3) 0.5522(2) 0.41922(17) 0.0361(10) Uani 1 1 d . . . . .
H01T H 0.5088 0.5637 0.4584 0.043 Uiso 1 1 calc R . . . .
C01U C 0.3412(3) 0.3341(2) 0.48570(17) 0.0341(10) Uani 1 1 d . . . . .
H01U H 0.3834 0.2890 0.4942 0.041 Uiso 1 1 calc R . . . .
C01V C 0.6469(3) 0.5652(2) 0.38265(17) 0.0386(11) Uani 1 1 d . . . . .
H01V H 0.7024 0.5864 0.3980 0.046 Uiso 1 1 calc R . . . .
C01W C -0.2421(3) 0.3559(2) 0.58916(16) 0.0339(10) Uani 1 1 d . . . . .
H01W H -0.3229 0.3446 0.6069 0.041 Uiso 1 1 calc R . . . .
C01X C -0.1251(4) 0.3113(2) 0.57995(17) 0.0366(10) Uani 1 1 d . . . . .
H01X H -0.1105 0.2637 0.5903 0.044 Uiso 1 1 calc R . . . .
C01Y C -0.0470(4) 0.4059(2) 0.39485(18) 0.0406(11) Uani 1 1 d D . . . .
H01Y H 0.0163 0.3742 0.4146 0.049 Uiso 1 1 calc R . . . .
C01Z C 0.2037(4) 0.1958(2) 0.52181(19) 0.0421(12) Uani 1 1 d . . . . .
H01Z H 0.2111 0.2021 0.4813 0.050 Uiso 1 1 calc R . . . .
C020 C 0.2437(4) 0.1304(2) 0.54643(19) 0.0415(11) Uani 1 1 d . . . . .
H020 H 0.2761 0.0933 0.5219 0.050 Uiso 1 1 calc R . . . .
O021 O 0.4913(4) 0.7254(2) 0.3443(2) 0.0959(16) Uani 1 1 d . . . . .
H4BA H 0.5644 0.7202 0.3203 0.144 Uiso 1 1 d G . . . .
H H 0.5018 0.7489 0.3713 0.144 Uiso 1 1 d G . . . .
C022 C 0.5996(4) 0.5175(3) 0.3055(2) 0.0562(13) Uani 1 1 d . . . . .
H022 H 0.6214 0.5062 0.2663 0.067 Uiso 1 1 calc R . . . .
C023 C 0.4853(4) 0.5023(3) 0.33964(19) 0.0552(13) Uani 1 1 d . . . . .
H023 H 0.4344 0.4782 0.3241 0.066 Uiso 1 1 calc R . . . .
C024 C 0.0017(5) 0.4010(3) 0.3285(2) 0.0509(14) Uani 1 1 d . . . . .
H02A H -0.0618 0.4294 0.3084 0.076 Uiso 1 1 calc GR . . . .
H02B H 0.0139 0.3532 0.3184 0.076 Uiso 1 1 calc GR . . . .
H02C H 0.0835 0.4171 0.3170 0.076 Uiso 1 1 calc GR . . . .
C025 C -0.1798(4) 0.3849(3) 0.4159(2) 0.0522(13) Uani 1 1 d . . . . .
H02D H -0.2093 0.3922 0.4571 0.078 Uiso 1 1 calc GR . . . .
H02E H -0.1726 0.3363 0.4093 0.078 Uiso 1 1 calc GR . . . .
H02F H -0.2416 0.4127 0.3945 0.078 Uiso 1 1 calc GR . . . .
C026 C 1.2141(5) 0.5934(3) 0.0197(2) 0.0626(17) Uani 1 1 d . . . . .
H026 H 1.3031 0.5729 0.0250 0.075 Uiso 1 1 calc R . . . .
C027 C 0.3425(5) 0.8309(4) 0.4475(3) 0.0718(19) Uani 1 1 d . . . . .
H027 H 0.3123 0.8195 0.4133 0.086 Uiso 1 1 calc R . . . .
C028 C 0.3156(5) 0.7753(3) 0.4972(3) 0.0744(18) Uani 1 1 d . . . . .
H2BA H 0.3647 0.7304 0.4850 0.112 Uiso 1 1 calc GR . . . .
HA H 0.2237 0.7737 0.5062 0.112 Uiso 1 1 calc GR . . . .
HB H 0.3415 0.7870 0.5316 0.112 Uiso 1 1 calc GR . . . .
C029 C 0.3568(6) -0.1854(4) 0.8677(3) 0.085(2) Uani 1 1 d . . . . .
H029 H 0.3564 -0.2313 0.8541 0.102 Uiso 1 1 calc R . . . .
C02A C 1.1257(7) 0.8570(3) 0.2468(3) 0.087(2) Uani 1 1 d . . . . .
H02G H 1.0353 0.8830 0.2539 0.104 Uiso 1 1 calc R . . . .
C02B C 1.1621(7) 0.5376(4) -0.0007(2) 0.088(2) Uani 1 1 d . . . . .
H02H H 1.1614 0.4992 0.0282 0.132 Uiso 1 1 calc GR . . . .
H02I H 1.2166 0.5217 -0.0372 0.132 Uiso 1 1 calc GR . . . .
H02J H 1.0744 0.5554 -0.0064 0.132 Uiso 1 1 calc GR . . . .
C02C C 1.1593(6) 0.8319(4) 0.3029(3) 0.088(2) Uani 1 1 d . . . . .
H02K H 1.0951 0.8059 0.3246 0.132 Uiso 1 1 calc GR . . . .
H02L H 1.1610 0.8709 0.3247 0.132 Uiso 1 1 calc GR . . . .
H02M H 1.2441 0.8021 0.2966 0.132 Uiso 1 1 calc GR . . . .
C02D C 0.2775(7) 0.9046(4) 0.4632(3) 0.094(3) Uani 1 1 d . . . . .
H3BA H 0.3002 0.9150 0.4987 0.141 Uiso 1 1 calc GR . . . .
HC H 0.1841 0.9090 0.4690 0.141 Uiso 1 1 calc GR . . . .
HD H 0.3068 0.9368 0.4319 0.141 Uiso 1 1 calc GR . . . .
C02E C 1.3744(5) 0.6717(4) 0.1612(3) 0.093(2) Uani 1 1 d . . . . .
H02N H 1.3585 0.7224 0.1652 0.112 Uiso 1 1 calc R . . . .
C02F C 0.6729(9) -0.2586(4) 0.7093(3) 0.103(3) Uani 1 1 d . . . . .
H02O H 0.7602 -0.2461 0.6992 0.123 Uiso 1 1 calc R . . . .
C02G C 0.6665(8) -0.2887(4) 0.6565(3) 0.095(3) Uani 1 1 d . . . . .
H02P H 0.5819 -0.3010 0.6603 0.143 Uiso 1 1 calc GR . . . .
H02Q H 0.7332 -0.3299 0.6498 0.143 Uiso 1 1 calc GR . . . .
H02R H 0.6800 -0.2554 0.6238 0.143 Uiso 1 1 calc GR . . . .
C02H C 0.9555(7) -0.1237(4) 0.6602(3) 0.099(3) Uani 1 1 d . . . . .
H02S H 0.9932 -0.1310 0.6956 0.118 Uiso 1 1 calc R . . . .
C02I C 1.4457(6) 0.4683(4) 0.1077(3) 0.092(3) Uani 1 1 d . . . . .
H02T H 1.4969 0.4882 0.0724 0.110 Uiso 1 1 calc R . . . .
C02J C 1.0424(8) 0.8111(3) 0.0850(3) 0.106(2) Uani 1 1 d . . . . .
H02U H 1.0138 0.8053 0.0487 0.127 Uiso 1 1 calc R . . . .
C02K C 1.4195(5) 0.6454(5) 0.2150(3) 0.130(3) Uani 1 1 d . . . . .
H02V H 1.3566 0.6651 0.2481 0.195 Uiso 1 1 calc GR . . . .
H02W H 1.5024 0.6584 0.2141 0.195 Uiso 1 1 calc GR . . . .
H02X H 1.4292 0.5954 0.2184 0.195 Uiso 1 1 calc GR . . . .
C02L C 0.7418(7) -0.0824(4) 0.8078(3) 0.101(2) Uani 1 1 d . . . . .
H02Y H 0.8040 -0.0597 0.7798 0.121 Uiso 1 1 calc R . . . .
HE H 0.7118 -0.0551 0.8424 0.121 Uiso 1 1 calc R . . . .
C02M C 0.9764(8) -0.0539(5) 0.6297(6) 0.155(5) Uani 1 1 d . . . . .
H02Z H 0.9495 -0.0495 0.5925 0.232 Uiso 1 1 calc GR . . . .
HF H 1.0675 -0.0511 0.6234 0.232 Uiso 1 1 calc GR . . . .
HG H 0.9253 -0.0169 0.6538 0.232 Uiso 1 1 calc GR . . . .
C02N C 0.4303(8) 0.0046(4) 0.9301(3) 0.098(3) Uani 1 1 d . . . . .
H02 H 0.4980 -0.0219 0.9503 0.117 Uiso 1 1 calc R . . . .
C02O C 0.4521(8) -0.1992(4) 0.9088(3) 0.102(3) Uani 1 1 d . . . . .
H0AA H 0.5376 -0.2191 0.8877 0.154 Uiso 1 1 calc GR . . . .
HH H 0.4238 -0.2312 0.9404 0.154 Uiso 1 1 calc GR . . . .
HI H 0.4557 -0.1560 0.9244 0.154 Uiso 1 1 calc GR . . . .
C02P C 0.2907(8) -0.3036(4) 0.7550(4) 0.119(3) Uani 1 1 d . . . . .
H1AA H 0.3453 -0.3403 0.7752 0.142 Uiso 1 1 calc R . . . .
C02Q C 1.2251(8) 0.6550(5) -0.0203(3) 0.123(3) Uani 1 1 d . . . . .
H2AA H 1.1391 0.6813 -0.0217 0.184 Uiso 1 1 calc GR . . . .
HJ H 1.2685 0.6405 -0.0589 0.184 Uiso 1 1 calc GR . . . .
HK H 1.2750 0.6836 -0.0066 0.184 Uiso 1 1 calc GR . . . .
C02R C 1.2082(8) 0.9001(4) 0.2093(4) 0.128(3) Uani 1 1 d . . . . .
H3AA H 1.2935 0.8727 0.1961 0.192 Uiso 1 1 calc GR . . . .
HL H 1.2158 0.9382 0.2307 0.192 Uiso 1 1 calc GR . . . .
HM H 1.1701 0.9183 0.1759 0.192 Uiso 1 1 calc GR . . . .
C02S C 0.2177(8) -0.1571(4) 0.8939(3) 0.116(3) Uani 1 1 d . . . . .
H4AA H 0.2118 -0.1122 0.9090 0.175 Uiso 1 1 calc GR . . . .
HN H 0.1860 -0.1885 0.9253 0.175 Uiso 1 1 calc GR . . . .
HO H 0.1657 -0.1522 0.8643 0.175 Uiso 1 1 calc GR . . . .
C02T C 1.5272(9) 0.4550(6) 0.1533(4) 0.185(5) Uani 1 1 d . . . . .
H5AA H 1.5575 0.4969 0.1578 0.277 Uiso 1 1 calc GR . . . .
HP H 1.6011 0.4184 0.1416 0.277 Uiso 1 1 calc GR . . . .
HQ H 1.4757 0.4411 0.1900 0.277 Uiso 1 1 calc GR . . . .
C02U C 1.4040(9) 0.4094(5) 0.0910(6) 0.175(6) Uani 1 1 d . . . . .
H6AA H 1.3486 0.3906 0.1242 0.262 Uiso 1 1 calc GR . . . .
HR H 1.4792 0.3743 0.0774 0.262 Uiso 1 1 calc GR . . . .
HS H 1.3561 0.4237 0.0600 0.262 Uiso 1 1 calc GR . . . .
C02V C 0.2938(10) 0.0032(6) 0.9698(4) 0.139(4) Uani 1 1 d . . . . .
H7AA H 0.2267 0.0265 0.9492 0.208 Uiso 1 1 calc GR . . . .
HT H 0.2864 0.0265 1.0051 0.208 Uiso 1 1 calc GR . . . .
HU H 0.2835 -0.0445 0.9796 0.208 Uiso 1 1 calc GR . . . .
C02W C 0.4573(10) 0.0788(4) 0.9141(3) 0.144(4) Uani 1 1 d . . . . .
H8AA H 0.5412 0.0767 0.8882 0.216 Uiso 1 1 calc GR . . . .
HV H 0.4572 0.1008 0.9492 0.216 Uiso 1 1 calc GR . . . .
HW H 0.3903 0.1053 0.8949 0.216 Uiso 1 1 calc GR . . . .
C02X C 1.0145(9) -0.1851(5) 0.6205(5) 0.191(5) Uani 1 1 d . . . . .
H9AA H 0.9893 -0.2271 0.6401 0.286 Uiso 1 1 calc GR . . . .
HX H 1.1084 -0.1906 0.6122 0.286 Uiso 1 1 calc GR . . . .
HY H 0.9829 -0.1760 0.5845 0.286 Uiso 1 1 calc GR . . . .
C02Y C 0.9559(10) 0.8676(5) 0.1106(4) 0.148(4) Uani 1 1 d . . . . .
H0BA H 0.8678 0.8632 0.1099 0.221 Uiso 1 1 calc GR . . . .
HZ H 0.9748 0.9099 0.0892 0.221 Uiso 1 1 calc GR . . . .
H5BA H 0.9648 0.8689 0.1506 0.221 Uiso 1 1 calc GR . . . .
C02Z C 0.6779(12) -0.2976(5) 0.7627(4) 0.225(5) Uani 1 1 d . . . . .
H1BA H 0.7141 -0.2736 0.7874 0.337 Uiso 1 1 calc GR . . . .
H6BA H 0.7320 -0.3427 0.7551 0.337 Uiso 1 1 calc GR . . . .
H7BA H 0.5910 -0.3033 0.7819 0.337 Uiso 1 1 calc GR . . . .
C030 C 0.1585(10) -0.2923(5) 0.7923(5) 0.203(4) Uani 1 1 d . . . . .
H03A H 0.1559 -0.2627 0.8233 0.305 Uiso 1 1 calc GR . . . .
H03B H 0.1376 -0.3365 0.8089 0.305 Uiso 1 1 calc GR . . . .
H03C H 0.0957 -0.2704 0.7690 0.305 Uiso 1 1 calc GR . . . .
C14 C 0.8426(8) 0.7165(6) -0.0094(3) 0.183(5) Uani 1 1 d . . . . .
H14 H 0.8983 0.7500 -0.0280 0.220 Uiso 1 1 calc DR . . . .
C15 C 1.1761(11) 0.8280(5) 0.0657(4) 0.205(4) Uani 1 1 d . . . . .
H15A H 1.2116 0.8317 0.0996 0.308 Uiso 1 1 calc GR . . . .
H15B H 1.1711 0.8716 0.0430 0.308 Uiso 1 1 calc GR . . . .
H15C H 1.2317 0.7916 0.0422 0.308 Uiso 1 1 calc GR . . . .
C16 C 1.4559(8) 0.6652(6) 0.1075(5) 0.165(4) Uani 1 1 d . U . . .
H16A H 1.4702 0.6179 0.0961 0.248 Uiso 1 1 calc GR . . . .
H16B H 1.5383 0.6771 0.1094 0.248 Uiso 1 1 calc GR . . . .
H16C H 1.4168 0.6961 0.0790 0.248 Uiso 1 1 calc GR . . . .
C17 C 0.8039(9) -0.1541(6) 0.8237(4) 0.182(4) Uani 1 1 d . U . . .
H17A H 0.8865 -0.1667 0.7973 0.272 Uiso 1 1 calc GR . . . .
H17B H 0.7477 -0.1860 0.8210 0.272 Uiso 1 1 calc GR . . . .
H17C H 0.8179 -0.1562 0.8632 0.272 Uiso 1 1 calc GR . . . .
C19 C 0.8712(12) 0.6827(7) -0.0557(4) 0.301(4) Uani 1 1 d . . . . .
H19A H 0.9551 0.6525 -0.0575 0.452 Uiso 1 1 calc GR . . . .
H19B H 0.8745 0.7148 -0.0894 0.452 Uiso 1 1 calc GR . . . .
H19C H 0.8057 0.6551 -0.0551 0.452 Uiso 1 1 calc GR . . . .
C1AA C 0.2879(10) -0.3288(6) 0.7029(5) 0.276(4) Uani 1 1 d . . . . .
H1AB H 0.2063 -0.3087 0.6914 0.413 Uiso 1 1 calc GR . . . .
H1AC H 0.2964 -0.3787 0.7071 0.413 Uiso 1 1 calc GR . . . .
H1AD H 0.3591 -0.3167 0.6734 0.413 Uiso 1 1 calc GR . . . .
C0AA C 0.7421(9) 0.7674(9) 0.0052(5) 0.296(9) Uani 1 1 d . . . . .
H0AB H 0.7584 0.7938 0.0347 0.444 Uiso 1 1 calc GR . . . .
H0AC H 0.6645 0.7481 0.0204 0.444 Uiso 1 1 calc GR . . . .
H0AD H 0.7299 0.7976 -0.0288 0.444 Uiso 1 1 calc DGR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O00H 2.358(3) . ?
Zn01 O00H 2.358(3) 2_566 ?
Zn01 N00P 2.050(3) . ?
Zn01 N00P 2.050(3) 2_566 ?
Zn01 N00T 2.088(3) . ?
Zn01 N00T 2.088(3) 2_566 ?
Co02 O00G 1.955(3) . ?
Co02 O00J 1.947(3) . ?
Co02 O00K 1.940(3) . ?
Co02 N01 2.072(3) . ?
Co03 O00Q 1.949(3) . ?
Co03 O00U 1.938(3) . ?
Co03 O00W 1.950(3) . ?
Co03 N018 2.050(3) . ?
Ti04 Ti05 3.0982(12) . ?
Ti04 Ti06 3.1173(12) . ?
Ti04 O00I 2.012(3) . ?
Ti04 O00M 1.984(3) . ?
Ti04 O00R 1.982(3) . ?
Ti04 O00Y 1.989(3) . ?
Ti04 O010 2.019(3) . ?
Ti04 O01D 1.749(4) . ?
Ti05 Ti06 3.1082(11) . ?
Ti05 O00I 1.981(3) . ?
Ti05 O00L 2.018(3) . ?
Ti05 O00V 1.982(4) . ?
Ti05 O00X 1.978(3) . ?
Ti05 O00Y 2.016(4) . ?
Ti05 O015 1.757(3) . ?
Ti06 O00I 1.994(3) . ?
Ti06 O00L 2.008(3) . ?
Ti06 O00N 1.981(3) . ?
Ti06 O00O 1.977(3) . ?
Ti06 O010 2.013(3) . ?
Ti06 O011 1.770(3) . ?
Ti00 Ti08 3.1038(14) . ?
Ti00 Ti1 3.1325(12) . ?
Ti00 O00S 1.993(3) . ?
Ti00 O00Z 1.973(3) . ?
Ti00 O016 1.993(4) . ?
Ti00 O01B 2.010(4) . ?
Ti00 O01E 2.011(4) . ?
Ti00 C01S 1.781(4) . ?
Ti08 Ti1 3.1120(14) . ?
Ti08 O00S 1.978(3) . ?
Ti08 N017 1.983(3) . ?
Ti08 O019 1.960(4) . ?
Ti08 O01A 2.026(4) . ?
Ti08 O01E 2.025(4) . ?
Ti08 C01K 1.767(4) . ?
Ti1 O00S 2.004(3) . ?
Ti1 O012 1.976(4) . ?
Ti1 O014 1.979(4) . ?
Ti1 O01A 1.997(4) . ?
Ti1 O01B 2.051(4) . ?
Ti1 C01N 1.768(4) . ?
P00A O00J 1.516(3) . ?
P00A O00O 1.532(3) . ?
P00A O00V 1.536(3) . ?
P00B O00G 1.520(3) . ?
P00B O00M 1.518(3) . ?
P00B O00X 1.538(3) . ?
P00C O00K 1.522(3) . ?
P00C O00N 1.527(3) . ?
P00C O00R 1.535(4) . ?
P00D O00Q 1.505(3) . ?
P00D O00Z 1.526(4) . ?
P00D N017 1.519(4) . ?
P00E O00U 1.514(3) . ?
P00E O012 1.541(4) . ?
P00E O019 1.536(4) . ?
P00F O00W 1.505(3) . ?
P00F O014 1.527(3) . ?
P00F O016 1.518(4) . ?
O00H C01Y 1.447(5) . ?
O00L C026 1.457(5) . ?
N00P C01J 1.383(4) . ?
N00P C01P 1.355(5) . ?
N00T C01F 1.362(4) . ?
N00T C01L 1.354(5) . ?
O00Y C02E 1.462(6) . ?
O010 C02J 1.414(7) . ?
O011 C14 1.404(8) . ?
N01 C01V 1.329(5) . ?
N01 C022 1.340(6) . ?
O015 C02I 1.416(7) . ?
N018 C01O 1.352(5) . ?
N018 C020 1.354(5) . ?
O01A C02F 1.433(8) . ?
O01B C02L 1.478(8) . ?
O01C C027 1.413(6) . ?
O01D C02A 1.514(8) . ?
O01E C029 1.439(7) . ?
C01F C01G 1.389(6) . ?
C01F C01H 1.442(5) . ?
C01G C01J 1.416(5) 2_566 ?
C01G C01M 1.509(5) . ?
C01H C01U 1.357(5) . ?
C01I C01Q 1.487(5) . ?
C01I C01R 1.400(6) . ?
C01I C01Z 1.383(6) . ?
C01J C01G 1.416(5) 2_566 ?
C01J C01W 1.432(5) . ?
C01K C02P 1.385(9) . ?
C01L C01Q 1.421(5) . ?
C01L C01U 1.436(5) . ?
C01M C01T 1.376(6) . ?
C01M C023 1.366(6) . ?
C01N C02H 1.429(9) . ?
C01O C01R 1.360(6) . ?
C01P C01Q 1.401(5) . ?
C01P C01X 1.452(5) . ?
C01S C02N 1.398(8) . ?
C01T C01V 1.407(5) . ?
C01W C01X 1.356(5) . ?
C01Y C024 1.529(6) . ?
C01Y C025 1.516(6) . ?
C01Z C020 1.377(6) . ?
C022 C023 1.372(6) . ?
C026 C02B 1.475(10) . ?
C026 C02Q 1.461(10) . ?
C027 C028 1.536(9) . ?
C027 C02D 1.510(10) . ?
C029 C02O 1.508(10) . ?
C029 C02S 1.488(10) . ?
C02A C02C 1.445(9) . ?
C02A C02R 1.441(10) . ?
C02E C02K 1.453(10) . ?
C02E C16 1.363(11) . ?
C02F C02G 1.435(10) . ?
C02F C02Z 1.404(11) . ?
C02H C02M 1.514(12) . ?
C02H C02X 1.530(12) . ?
C02I C02T 1.484(12) . ?
C02I C02U 1.427(13) . ?
C02J C02Y 1.379(11) . ?
C02J C15 1.489(13) . ?
C02L C17 1.474(13) . ?
C02N C02V 1.548(11) . ?
C02N C02W 1.531(12) . ?
C02P C030 1.472(12) . ?
C02P C1AA 1.361(14) . ?
C14 C19 1.268(13) . ?
C14 C0AA 1.315(14) . ?

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
O00H Zn01 O00H 180.0 2_566 . ?
N00P Zn01 O00H 90.41(11) 2_566 . ?
N00P Zn01 O00H 89.60(11) . . ?
N00P Zn01 O00H 90.41(11) . 2_566 ?
N00P Zn01 O00H 89.59(11) 2_566 2_566 ?
N00P Zn01 N00P 180.0 . 2_566 ?
N00P Zn01 N00T 88.72(12) . . ?
N00P Zn01 N00T 91.28(12) 2_566 . ?
N00P Zn01 N00T 91.28(12) . 2_566 ?
N00P Zn01 N00T 88.72(12) 2_566 2_566 ?
N00T Zn01 O00H 91.82(11) . . ?
N00T Zn01 O00H 91.82(11) 2_566 2_566 ?
N00T Zn01 O00H 88.18(11) . 2_566 ?
N00T Zn01 O00H 88.18(11) 2_566 . ?
N00T Zn01 N00T 180.00(10) . 2_566 ?
O00G Co02 N01 100.28(12) . . ?
O00J Co02 O00G 118.48(12) . . ?
O00J Co02 N01 94.52(13) . . ?
O00K Co02 O00G 118.15(13) . . ?
O00K Co02 O00J 119.46(13) . . ?
O00K Co02 N01 95.04(12) . . ?
O00Q Co03 O00W 116.05(14) . . ?
O00Q Co03 N018 99.23(12) . . ?
O00U Co03 O00Q 119.41(14) . . ?
O00U Co03 O00W 117.49(13) . . ?
O00U Co03 N018 106.18(14) . . ?
O00W Co03 N018 90.85(14) . . ?
Ti05 Ti04 Ti06 60.01(3) . . ?
O00I Ti04 Ti05 38.76(7) . . ?
O00I Ti04 Ti06 38.70(8) . . ?
O00I Ti04 O010 77.43(12) . . ?
O00M Ti04 Ti05 81.24(9) . . ?
O00M Ti04 Ti06 124.28(10) . . ?
O00M Ti04 O00I 85.92(12) . . ?
O00M Ti04 O00Y 88.05(12) . . ?
O00M Ti04 O010 163.34(14) . . ?
O00R Ti04 Ti05 125.96(10) . . ?
O00R Ti04 Ti06 81.67(10) . . ?
O00R Ti04 O00I 87.44(12) . . ?
O00R Ti04 O00M 92.76(11) . . ?
O00R Ti04 O00Y 165.23(15) . . ?
O00R Ti04 O010 87.35(12) . . ?
O00Y Ti04 Ti05 39.65(10) . . ?
O00Y Ti04 Ti06 85.69(10) . . ?
O00Y Ti04 O00I 77.90(12) . . ?
O00Y Ti04 O010 87.69(12) . . ?
O010 Ti04 Ti05 85.22(9) . . ?
O010 Ti04 Ti06 39.28(10) . . ?
O01D Ti04 Ti05 139.98(12) . . ?
O01D Ti04 Ti06 139.33(12) . . ?
O01D Ti04 O00I 177.34(13) . . ?
O01D Ti04 O00M 96.23(15) . . ?
O01D Ti04 O00R 93.99(15) . . ?
O01D Ti04 O00Y 100.58(15) . . ?
O01D Ti04 O010 100.39(15) . . ?
Ti04 Ti05 Ti06 60.30(3) . . ?
O00I Ti05 Ti04 39.47(9) . . ?
O00I Ti05 Ti06 38.71(8) . . ?
O00I Ti05 O00L 77.50(11) . . ?
O00I Ti05 O00V 87.35(12) . . ?
O00I Ti05 O00Y 77.97(12) . . ?
O00L Ti05 Ti04 85.08(9) . . ?
O00L Ti05 Ti06 39.34(8) . . ?
O00V Ti05 Ti04 126.60(9) . . ?
O00V Ti05 Ti06 81.72(9) . . ?
O00V Ti05 O00L 87.59(13) . . ?
O00V Ti05 O00Y 165.18(12) . . ?
O00X Ti05 Ti04 82.56(9) . . ?
O00X Ti05 Ti06 125.75(8) . . ?
O00X Ti05 O00I 87.38(11) . . ?
O00X Ti05 O00L 164.85(12) . . ?
O00X Ti05 O00V 92.76(13) . . ?
O00X Ti05 O00Y 88.63(13) . . ?
O00Y Ti05 Ti04 39.01(8) . . ?
O00Y Ti05 Ti06 85.50(9) . . ?
O00Y Ti05 O00L 87.25(13) . . ?
O015 Ti05 Ti04 137.58(14) . . ?
O015 Ti05 Ti06 136.89(12) . . ?
O015 Ti05 O00I 174.18(15) . . ?
O015 Ti05 O00L 97.72(14) . . ?
O015 Ti05 O00V 95.82(16) . . ?
O015 Ti05 O00X 97.32(14) . . ?
O015 Ti05 O00Y 98.64(16) . . ?
Ti05 Ti06 Ti04 59.69(3) . . ?
O00I Ti06 Ti04 39.11(9) . . ?
O00I Ti06 Ti05 38.42(7) . . ?
O00I Ti06 O00L 77.44(11) . . ?
O00I Ti06 O010 77.98(12) . . ?
O00L Ti06 Ti04 84.72(9) . . ?
O00L Ti06 Ti05 39.57(8) . . ?
O00L Ti06 O010 86.59(13) . . ?
O00N Ti06 Ti04 81.51(10) . . ?
O00N Ti06 Ti05 125.35(9) . . ?
O00N Ti06 O00I 87.12(11) . . ?
O00N Ti06 O00L 164.32(12) . . ?
O00N Ti06 O010 87.53(13) . . ?
O00O Ti06 Ti04 125.97(9) . . ?
O00O Ti06 Ti05 81.90(9) . . ?
O00O Ti06 O00I 87.09(12) . . ?
O00O Ti06 O00L 88.13(13) . . ?
O00O Ti06 O00N 93.89(13) . . ?
O00O Ti06 O010 164.93(12) . . ?
O010 Ti06 Ti04 39.42(8) . . ?
O010 Ti06 Ti05 85.05(9) . . ?
O011 Ti06 Ti04 138.18(13) . . ?
O011 Ti06 Ti05 139.64(11) . . ?
O011 Ti06 O00I 176.28(14) . . ?
O011 Ti06 O00L 100.28(13) . . ?
O011 Ti06 O00N 95.00(13) . . ?
O011 Ti06 O00O 95.80(15) . . ?
O011 Ti06 O010 99.03(15) . . ?
Ti08 Ti00 Ti1 59.87(3) . . ?
O00S Ti00 Ti08 38.43(9) . . ?
O00S Ti00 Ti1 38.52(9) . . ?
O00S Ti00 O016 86.81(14) . . ?
O00S Ti00 O01B 77.94(14) . . ?
O00S Ti00 O01E 77.75(14) . . ?
O00Z Ti00 Ti08 81.31(11) . . ?
O00Z Ti00 Ti1 125.38(10) . . ?
O00Z Ti00 O00S 87.13(13) . . ?
O00Z Ti00 O016 93.32(14) . . ?
O00Z Ti00 O01B 164.90(16) . . ?
O00Z Ti00 O01E 87.52(15) . . ?
O016 Ti00 Ti08 124.93(11) . . ?
O016 Ti00 Ti1 81.43(10) . . ?
O016 Ti00 O01B 88.10(15) . . ?
O016 Ti00 O01E 164.48(15) . . ?
O01B Ti00 Ti08 85.55(12) . . ?
O01B Ti00 Ti1 40.02(11) . . ?
O01B Ti00 O01E 87.16(16) . . ?
O01E Ti00 Ti08 39.91(10) . . ?
O01E Ti00 Ti1 85.45(10) . . ?
C01S Ti00 Ti08 140.91(15) . . ?
C01S Ti00 Ti1 138.40(15) . . ?
C01S Ti00 O00S 176.61(17) . . ?
C01S Ti00 O00Z 96.07(17) . . ?
C01S Ti00 O016 94.12(18) . . ?
C01S Ti00 O01B 98.82(18) . . ?
C01S Ti00 O01E 101.21(17) . . ?
Ti00 Ti08 Ti1 60.52(3) . . ?
O00S Ti08 Ti00 38.76(9) . . ?
O00S Ti08 Ti1 38.90(8) . . ?
O00S Ti08 N017 87.00(14) . . ?
O00S Ti08 O01A 77.25(14) . . ?
O00S Ti08 O01E 77.75(14) . . ?
N017 Ti08 Ti00 81.49(11) . . ?
N017 Ti08 Ti1 125.56(11) . . ?
N017 Ti08 O01A 164.19(16) . . ?
N017 Ti08 O01E 87.93(15) . . ?
O019 Ti08 Ti00 126.11(11) . . ?
O019 Ti08 Ti1 81.79(11) . . ?
O019 Ti08 O00S 87.65(14) . . ?
O019 Ti08 N017 92.96(15) . . ?
O019 Ti08 O01A 87.86(15) . . ?
O019 Ti08 O01E 165.31(16) . . ?
O01A Ti08 Ti00 85.28(12) . . ?
O01A Ti08 Ti1 38.97(10) . . ?
O01E Ti08 Ti00 39.58(11) . . ?
O01E Ti08 Ti1 85.78(12) . . ?
O01E Ti08 O01A 87.36(16) . . ?
C01K Ti08 Ti00 135.64(15) . . ?
C01K Ti08 Ti1 138.70(15) . . ?
C01K Ti08 O00S 173.37(19) . . ?
C01K Ti08 N017 95.73(18) . . ?
C01K Ti08 O019 98.21(19) . . ?
C01K Ti08 O01A 99.78(18) . . ?
C01K Ti08 O01E 96.28(19) . . ?
Ti08 Ti1 Ti00 59.61(3) . . ?
O00S Ti1 Ti00 38.27(9) . . ?
O00S Ti1 Ti08 38.32(9) . . ?
O00S Ti1 O01B 76.75(14) . . ?
O012 Ti1 Ti00 125.05(10) . . ?
O012 Ti1 Ti08 81.40(11) . . ?
O012 Ti1 O00S 87.06(13) . . ?
O012 Ti1 O014 94.61(15) . . ?
O012 Ti1 O01A 87.87(17) . . ?
O012 Ti1 O01B 163.70(15) . . ?
O014 Ti1 Ti00 80.96(10) . . ?
O014 Ti1 Ti08 125.46(10) . . ?
O014 Ti1 O00S 87.34(13) . . ?
O014 Ti1 O01A 164.35(14) . . ?
O014 Ti1 O01B 86.59(16) . . ?
O01A Ti1 Ti00 84.97(11) . . ?
O01A Ti1 Ti08 39.65(11) . . ?
O01A Ti1 O00S 77.35(14) . . ?
O01A Ti1 O01B 86.78(16) . . ?
O01B Ti1 Ti00 39.07(10) . . ?
O01B Ti1 Ti08 84.67(11) . . ?
C01N Ti1 Ti00 136.21(15) . . ?
C01N Ti1 Ti08 140.80(16) . . ?
C01N Ti1 O00S 174.10(17) . . ?
C01N Ti1 O012 98.63(18) . . ?
C01N Ti1 O014 93.72(18) . . ?
C01N Ti1 O01A 101.20(19) . . ?
C01N Ti1 O01B 97.51(18) . . ?
O00J P00A O00O 112.56(16) . . ?
O00J P00A O00V 112.88(16) . . ?
O00O P00A O00V 112.03(17) . . ?
O00G P00B O00X 112.45(17) . . ?
O00M P00B O00G 111.92(15) . . ?
O00M P00B O00X 112.43(16) . . ?
O00K P00C O00N 112.07(19) . . ?
O00K P00C O00R 112.30(17) . . ?
O00N P00C O00R 111.90(17) . . ?
O00Q P00D O00Z 113.6(2) . . ?
O00Q P00D N017 113.46(19) . . ?
N017 P00D O00Z 111.2(2) . . ?
O00U P00E O012 113.4(2) . . ?
O00U P00E O019 111.94(18) . . ?
O019 P00E O012 111.0(2) . . ?
O00W P00F O014 112.3(2) . . ?
O00W P00F O016 114.16(18) . . ?
O016 P00F O014 112.05(19) . . ?
P00B O00G Co02 123.84(15) . . ?
C01Y O00H Zn01 123.1(2) . . ?
Ti05 O00I Ti04 101.77(12) . . ?
Ti05 O00I Ti06 102.87(12) . . ?
Ti06 O00I Ti04 102.19(13) . . ?
P00A O00J Co02 125.70(18) . . ?
P00C O00K Co02 126.28(15) . . ?
Ti06 O00L Ti05 101.09(11) . . ?
C026 O00L Ti05 125.4(3) . . ?
C026 O00L Ti06 132.2(3) . . ?
P00B O00M Ti04 127.53(19) . . ?
P00C O00N Ti06 126.56(18) . . ?
P00A O00O Ti06 125.79(18) . . ?
C01J N00P Zn01 125.4(2) . . ?
C01P N00P Zn01 127.5(2) . . ?
C01P N00P C01J 107.1(3) . . ?
P00D O00Q Co03 127.14(18) . . ?
P00C O00R Ti04 126.00(19) . . ?
Ti00 O00S Ti1 103.21(15) . . ?
Ti08 O00S Ti00 102.80(14) . . ?
Ti08 O00S Ti1 102.79(13) . . ?
C01F N00T Zn01 125.0(3) . . ?
C01L N00T Zn01 127.3(2) . . ?
C01L N00T C01F 107.3(3) . . ?
P00E O00U Co03 126.1(2) . . ?
P00A O00V Ti05 125.48(19) . . ?
P00F O00W Co03 129.41(19) . . ?
P00B O00X Ti05 125.67(17) . . ?
Ti04 O00Y Ti05 101.34(13) . . ?
C02E O00Y Ti04 126.7(4) . . ?
C02E O00Y Ti05 129.7(4) . . ?
P00D O00Z Ti00 126.31(19) . . ?
Ti06 O010 Ti04 101.30(13) . . ?
C02J O010 Ti04 128.7(4) . . ?
C02J O010 Ti06 127.4(4) . . ?
C14 O011 Ti06 160.1(4) . . ?
P00E O012 Ti1 127.1(2) . . ?
C01V N01 Co02 123.3(3) . . ?
C01V N01 C022 118.2(3) . . ?
C022 N01 Co02 117.1(3) . . ?
P00F O014 Ti1 125.5(2) . . ?
C02I O015 Ti05 170.6(4) . . ?
P00F O016 Ti00 125.3(2) . . ?
P00D N017 Ti08 126.1(2) . . ?
C01O N018 Co03 113.5(3) . . ?
C01O N018 C020 116.7(3) . . ?
C020 N018 Co03 128.9(3) . . ?
P00E O019 Ti08 127.3(2) . . ?
Ti1 O01A Ti08 101.37(15) . . ?
C02F O01A Ti08 131.7(5) . . ?
C02F O01A Ti1 125.8(4) . . ?
Ti00 O01B Ti1 100.91(16) . . ?
C02L O01B Ti00 130.3(4) . . ?
C02L O01B Ti1 123.0(3) . . ?
C02A O01D Ti04 153.0(3) . . ?
Ti00 O01E Ti08 100.51(15) . . ?
C029 O01E Ti00 131.3(4) . . ?
C029 O01E Ti08 125.4(4) . . ?
N00T C01F C01G 125.3(3) . . ?
N00T C01F C01H 108.8(3) . . ?
C01G C01F C01H 125.8(3) . . ?
C01F C01G C01J 128.3(3) . 2_566 ?
C01F C01G C01M 118.1(3) . . ?
C01J C01G C01M 113.5(3) 2_566 . ?
C01U C01H C01F 107.6(3) . . ?
C01R C01I C01Q 118.7(4) . . ?
C01Z C01I C01Q 124.9(4) . . ?
C01Z C01I C01R 116.4(4) . . ?
N00P C01J C01G 124.5(3) . 2_566 ?
N00P C01J C01W 109.4(3) . . ?
C01G C01J C01W 126.0(3) 2_566 . ?
C02P C01K Ti08 167.5(5) . . ?
N00T C01L C01Q 124.5(3) . . ?
N00T C01L C01U 110.4(3) . . ?
C01Q C01L C01U 125.1(4) . . ?
C01T C01M C01G 121.9(3) . . ?
C023 C01M C01G 120.4(4) . . ?
C023 C01M C01T 117.7(3) . . ?
C02H C01N Ti1 161.8(5) . . ?
N018 C01O C01R 123.4(4) . . ?
N00P C01P C01Q 126.0(3) . . ?
N00P C01P C01X 109.3(3) . . ?
C01Q C01P C01X 124.7(3) . . ?
C01L C01Q C01I 118.0(3) . . ?
C01P C01Q C01I 116.4(3) . . ?
C01P C01Q C01L 125.6(3) . . ?
C01O C01R C01I 120.3(4) . . ?
C02N C01S Ti00 165.0(4) . . ?
C01M C01T C01V 119.1(4) . . ?
C01H C01U C01L 105.9(3) . . ?
N01 C01V C01T 122.0(4) . . ?
C01X C01W C01J 107.1(3) . . ?
C01W C01X C01P 107.0(3) . . ?
O00H C01Y C024 110.9(3) . . ?
O00H C01Y C025 108.7(3) . . ?
C025 C01Y C024 112.5(4) . . ?
C020 C01Z C01I 120.7(4) . . ?
N018 C020 C01Z 122.6(4) . . ?
N01 C022 C023 122.1(4) . . ?
C01M C023 C022 120.6(5) . . ?
O00L C026 C02B 109.5(4) . . ?
O00L C026 C02Q 110.9(5) . . ?
C02Q C026 C02B 116.2(6) . . ?
O01C C027 C028 104.5(5) . . ?
O01C C027 C02D 111.7(6) . . ?
C02D C027 C028 114.3(5) . . ?
O01E C029 C02O 111.4(6) . . ?
O01E C029 C02S 111.6(5) . . ?
C02S C029 C02O 116.7(6) . . ?
C02C C02A O01D 107.5(5) . . ?
C02R C02A O01D 106.4(6) . . ?
C02R C02A C02C 117.2(7) . . ?
C02K C02E O00Y 111.2(5) . . ?
C16 C02E O00Y 115.2(7) . . ?
C16 C02E C02K 121.9(6) . . ?
O01A C02F C02G 111.5(6) . . ?
C02Z C02F O01A 113.4(6) . . ?
C02Z C02F C02G 123.0(8) . . ?
C01N C02H C02M 110.2(6) . . ?
C01N C02H C02X 104.8(7) . . ?
C02M C02H C02X 112.8(7) . . ?
O015 C02I C02T 108.9(6) . . ?
O015 C02I C02U 108.3(6) . . ?
C02U C02I C02T 116.8(9) . . ?
O010 C02J C15 112.6(7) . . ?
C02Y C02J O010 116.4(7) . . ?
C02Y C02J C15 110.3(8) . . ?
C17 C02L O01B 106.9(7) . . ?
C01S C02N C02V 107.5(7) . . ?
C01S C02N C02W 109.0(5) . . ?
C02W C02N C02V 113.0(7) . . ?
C01K C02P C030 111.6(7) . . ?
C1AA C02P C01K 114.1(8) . . ?
C1AA C02P C030 110.3(9) . . ?
C19 C14 O011 120.4(8) . . ?
C19 C14 C0AA 126.8(9) . . ?
C0AA C14 O011 112.6(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.017
_oxdiff_exptl_absorpt_empirical_full_min 0.592
####################################################################### 
# 
# 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-143-Fe
_database_code_depnum_ccdc_archive 'CCDC 2064341'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2019-12-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C184 H252 Co4 Fe N8 O64 P12 Ti12'
_chemical_formula_sum            'C184 H252 Co4 Fe N8 O64 P12 Ti12'
_chemical_formula_weight         4837.93
_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 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6628 2.8797 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3614 1.4656 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.2282(2)
_cell_length_b                   20.0509(2)
_cell_length_c                   20.4507(3)
_cell_angle_alpha                91.0400(10)
_cell_angle_beta                 96.5020(10)
_cell_angle_gamma                107.4070(10)
_cell_volume                     5911.18(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    34050
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      60.4150
_cell_measurement_theta_min      2.2060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2502
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            95583
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.758
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  12.00   0.50    0.07    --   -1.41  57.00   0.00   54
  2  ω     20.00  71.00   0.50    0.07    --   -1.41  57.00   0.00  102
  3  ω     78.00 145.00   0.50    0.26    --   72.65 129.00  61.00  134
  4  ω    -12.00  13.00   0.50    0.07    --   -1.41 -38.00 120.00   50
  5  ω     52.00  77.00   0.50    0.26    --   72.65-141.00 175.00   50
  6  ω      0.00  43.00   0.50    0.26    --   72.65 -38.00  60.00   86
  7  ω     44.00  69.00   0.50    0.26    --   72.65-129.00 -12.00   50
  8  ω     52.00 109.00   0.50    0.26    --   72.65-125.00 -30.00  114
  9  ω     46.00 111.00   0.50    0.26    --   72.65-125.00  30.00  130
 10  ω     35.00  61.00   0.50    0.26    --   72.65 -57.00-180.00   52
 11  ω      0.00  30.00   0.50    0.26    --   72.65 -57.00-180.00   60
 12  ω     -3.00  27.00   0.50    0.26    --   72.65 -19.00-180.00   60
 13  ω     -2.00  24.00   0.50    0.26    --   72.65 -19.00-150.00   52
 14  ω    -72.00  20.00   0.50    0.07    --   -1.41 -77.00-120.00  184
 15  ω    -42.00  -4.00   0.50    0.26    --  -75.46  38.00   0.00   76
 16  ω    -27.00  -2.00   0.50    0.26    --  -75.46  19.00 -60.00   50
 17  ω    -32.00  -2.00   0.50    0.26    --  -75.46  38.00 -90.00   60
 18  ω    -26.00   0.00   0.50    0.26    --  -75.46  19.00-180.00   52
 19  ω    -43.00  -3.00   0.50    0.26    --  -75.46  38.00-180.00   80
 20  ω    -55.00 -15.00   0.50    0.26    --  -75.46  57.00-120.00   80
 21  ω    -65.00  -5.00   0.50    0.26    --  -75.46  57.00-150.00  120
 22  ω    -47.00 -21.00   0.50    0.26    --  -75.46  57.00   0.00   52
 23  ω    -40.00  -4.00   0.50    0.26    --  -75.46  38.00  30.00   72
 24  ω    -27.00  -2.00   0.50    0.26    --  -75.46  19.00  30.00   50
 25  ω    -40.00 -12.00   0.50    0.26    --  -75.46  38.00  60.00   56
 26  ω    -26.00  -1.00   0.50    0.26    --  -75.46  19.00 120.00   50
 27  ω    -60.00  -5.00   0.50    0.26    --  -75.46  57.00  60.00  110
 28  ω    -67.00 -35.00   0.50    0.07    --   -1.41 -38.00 120.00   64
 29  ω    -96.00  -3.00   0.50    0.26    --  -75.46  77.00  60.00  186
 30  ω    -98.00  -4.00   0.50    0.26    --  -75.46  77.00-120.00  188
 31  ω   -107.00 -73.00   0.50    0.26    --  -75.46 129.00  61.00   68
 32  ω   -110.00 -63.00   0.50    0.26    --  -75.46 125.00 120.00   94
 33  ω   -116.00 -78.00   0.50    0.26    --  -75.46 141.00-126.00   76
 34  ω     72.00 142.00   0.50    0.26    --   72.65 141.00-126.00  140
 35  ω   -119.00 -68.00   0.50    0.26    --  -75.46-141.00 175.00  102
 36  ω   -148.00 -97.00   0.50    0.26    --  -75.46-129.00 -12.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0357888000
_diffrn_orient_matrix_UB_12      0.0302910000
_diffrn_orient_matrix_UB_13      0.0599674000
_diffrn_orient_matrix_UB_21      -0.0422139000
_diffrn_orient_matrix_UB_22      -0.0593876000
_diffrn_orient_matrix_UB_23      0.0274175000
_diffrn_orient_matrix_UB_31      0.0745964000
_diffrn_orient_matrix_UB_32      -0.0216738000
_diffrn_orient_matrix_UB_33      -0.0030317000
_diffrn_oxdiff_digest_frames     
;
0166997c2d90127e3fda1dcfda5d55f9730310627f8
;
_diffrn_oxdiff_digest_hkl        
;
017d4bfac245afc6a918940fefd158df8563b2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21407
_reflns_number_total             26630
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.118
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         26630
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1014P)²+16.5079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.1989
_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. Restrained distances
 H18B-H21A
 1.86 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C03X) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(C03M) \\sim Ueq,
Uanis(C03V) \\sim Ueq, Uanis(C03P) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C03D) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C21) \\sim Ueq, Uanis(C03D) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C03X) = Uanis(C03R) = Uanis(C03M)
Uanis(C18) = Uanis(C03D) = Uanis(C21)
4.a Ternary CH refined with riding coordinates:
 C029(H029), C02D(H02F), C02G(H02I), C02H(H02J), C02Q(H02T), C02U(H02X),
 C038(H038), C03D(H03S), C03O(H6AA), C03P(H7AA), C03R(H9AA), C03T(H1BA)
4.b Aromatic/amide H refined with riding coordinates:
 C01J(H01J), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01T(H01T), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C021(H021), C022(H022), C027(H027), C028(H028), C02A(H02D), C02C(H02E),
 C02E(H02G), C02F(H02H), C02I(H02K), C02J(H02L), C02K(H02M), C02M(H02N),
 C02N(H02O), C02O(H02P), C02R(H02U), C02S(H02V), C02T(H02W), C02V(H02Y),
 C02W(H02Z), C02X(H02), C02Z(H1AA), C030(H030), C032(H032), C033(H033),
 C035(H035), C036(H036), C039(H039), C03E(H03T), C03L(H3AA), C03N(H5AA)
4.c Idealised Me refined as rotating group:
 C023(H02A,H02B,H02C), C02P(H02Q,H02R,H02S), C02Y(H0AA,H,HA), C031(H03A,H03B,
 H03C), C034(H03D,H03E,H03F), C037(H03G,H03H,H03I), C03A(H03J,H03K,H03L),
 C03B(H03M,H03N,H03O), C03C(H03P,H03Q,H03R), C03F(H03U,H03V,H03W), C03G(H03X,
 H03Y,HB), C03H(H03Z,HC,HD), C03J(H03,HE,HF), C03K(H2AA,HG,HH), C03M(H4AA,HI,
 HJ), C03Q(H8AA,HK,HL), C03S(H0BA,HM,HN), C03U(H2BA,HO,HP), C03V(H3BA,HQ,HR),
 C03W(H4BA,HS,HT), C03X(H5BA,HU,HV), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C21(H21A,H21B,H21C)
;
_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
Co01 Co 0.28871(4) 0.12877(3) 0.95313(3) 0.02345(13) Uani 1 1 d . . . . .
Co02 Co 0.21631(4) 0.48409(3) 0.37733(3) 0.02480(13) Uani 1 1 d . . . . .
Fe03 Fe 0.0000 0.0000 0.5000 0.0337(2) Uani 1 2 d S T P . .
Ti04 Ti 0.43181(5) 0.29042(4) 1.08545(4) 0.02652(16) Uani 1 1 d . . . . .
Ti05 Ti 0.23194(5) 0.21693(4) 1.11784(4) 0.02544(16) Uani 1 1 d . . . . .
Ti06 Ti 0.38672(5) 0.14490(4) 1.14434(4) 0.02804(16) Uani 1 1 d . . . . .
Ti07 Ti 0.32759(5) 0.63855(4) 0.26097(4) 0.02905(17) Uani 1 1 d . . . . .
Ti08 Ti 0.16757(6) 0.66302(4) 0.33109(4) 0.02926(17) Uani 1 1 d . . . . .
Ti09 Ti 0.36217(6) 0.68409(4) 0.41000(4) 0.03417(19) Uani 1 1 d . . . . .
P00A P 0.13361(7) 0.52388(5) 0.24482(5) 0.0242(2) Uani 1 1 d . . . . .
P00B P 0.26253(7) 0.27493(5) 0.97772(5) 0.0243(2) Uani 1 1 d . . . . .
P00C P 0.19302(7) 0.05849(5) 1.06903(5) 0.0244(2) Uani 1 1 d . . . . .
P00D P 0.49040(7) 0.16992(6) 1.01826(6) 0.0285(2) Uani 1 1 d . . . . .
P00E P 0.42022(7) 0.55582(6) 0.36147(6) 0.0296(2) Uani 1 1 d . . . . .
P00F P 0.18410(8) 0.59591(6) 0.46815(6) 0.0298(2) Uani 1 1 d . . . . .
O00G O 0.20008(19) 0.25482(14) 1.03270(15) 0.0255(6) Uani 1 1 d . . . . .
O00H O 0.33526(19) 0.19718(14) 1.07646(14) 0.0241(6) Uani 1 1 d . . . . .
O00I O 0.14103(19) 0.46726(14) 0.29160(14) 0.0251(6) Uani 1 1 d . . . . .
O00J O 0.1268(2) 0.62380(16) 0.41480(15) 0.0308(6) Uani 1 1 d . . . . .
O00K O 0.0946(2) 0.57725(15) 0.27623(15) 0.0281(6) Uani 1 1 d . . . . .
O00L O 0.2023(2) 0.05616(15) 0.99661(15) 0.0279(6) Uani 1 1 d . . . . .
O00M O 0.2831(2) 0.06145(15) 1.11267(14) 0.0274(6) Uani 1 1 d . . . . .
O00N O 0.3361(2) 0.30650(15) 1.13880(15) 0.0295(6) Uani 1 1 d . . . . .
O00O O 0.50398(19) 0.24819(16) 1.03228(15) 0.0291(6) Uani 1 1 d . . . . .
O00P O 0.2681(2) 0.61785(15) 0.34418(15) 0.0282(6) Uani 1 1 d . . . . .
O00Q O 0.2254(2) 0.55975(15) 0.21795(14) 0.0274(6) Uani 1 1 d . . . . .
O00R O 0.36268(19) 0.31534(14) 1.00690(15) 0.0270(6) Uani 1 1 d . . . . .
O00S O 0.2583(2) 0.21341(15) 0.93253(15) 0.0273(6) Uani 1 1 d . . . . .
O00T O 0.1568(2) 0.11860(15) 1.08927(14) 0.0268(6) Uani 1 1 d . . . . .
O00U O 0.2925(2) 0.17535(16) 1.19172(15) 0.0311(6) Uani 1 1 d . . . . .
O00V O 0.4662(2) 0.12899(16) 1.08025(15) 0.0305(6) Uani 1 1 d . . . . .
O00W O 0.4197(2) 0.13812(16) 0.95919(15) 0.0302(6) Uani 1 1 d . . . . .
O00X O 0.3461(2) 0.49051(16) 0.37563(15) 0.0298(6) Uani 1 1 d . . . . .
O00Y O 0.4038(2) 0.57896(16) 0.29110(15) 0.0318(7) Uani 1 1 d . . . . .
O00Z O 0.4735(2) 0.24178(16) 1.16331(15) 0.0309(6) Uani 1 1 d . . . . .
O010 O 0.1754(2) 0.51988(16) 0.45428(15) 0.0302(6) Uani 1 1 d . . . . .
O011 O 0.4315(2) 0.61593(17) 0.41252(16) 0.0352(7) Uani 1 1 d . . . . .
O012 O 0.3788(2) 0.66661(16) 0.18968(15) 0.0333(7) Uani 1 1 d . . . . .
O013 O 0.2372(2) 0.69522(16) 0.25458(16) 0.0336(7) Uani 1 1 d . . . . .
O014 O 0.4328(2) 0.10332(18) 1.20983(16) 0.0378(7) Uani 1 1 d . . . . .
O015 O 0.1419(2) 0.23698(17) 1.15368(16) 0.0347(7) Uani 1 1 d . . . . .
O016 O 0.4119(2) 0.71521(16) 0.32596(17) 0.0377(8) Uani 1 1 d . . . . .
O017 O 0.2858(2) 0.64247(17) 0.47840(15) 0.0346(7) Uani 1 1 d . . . . .
O018 O 0.2695(2) 0.73719(16) 0.38730(17) 0.0385(8) Uani 1 1 d . . . . .
O019 O 0.5138(2) 0.37472(16) 1.09729(17) 0.0360(7) Uani 1 1 d . . . . .
O01A O 0.0789(2) 0.70332(17) 0.31962(17) 0.0389(8) Uani 1 1 d . . . . .
N01B N 0.1782(3) 0.38356(18) 0.41193(18) 0.0294(8) Uani 1 1 d . . . . .
N01C N 0.2396(3) 0.08506(19) 0.85819(18) 0.0305(8) Uani 1 1 d . . . . .
O01D O 0.4465(3) 0.7454(2) 0.46636(18) 0.0488(9) Uani 1 1 d . . . . .
N01E N -0.0125(3) 0.0546(2) 0.42238(19) 0.0464(11) Uani 1 1 d . . . . .
N01F N 0.0816(3) 0.0851(2) 0.55076(19) 0.0407(10) Uani 1 1 d . . . . .
C01G C 0.1120(3) -0.0235(2) 1.0854(2) 0.0293(9) Uani 1 1 d . . . . .
C01H C 0.0522(3) 0.4821(2) 0.1742(2) 0.0289(9) Uani 1 1 d . . . . .
C01I C 0.2186(3) 0.3319(2) 0.9255(2) 0.0296(9) Uani 1 1 d . . . . .
C01J C -0.0148(3) -0.1274(2) 1.0495(3) 0.0341(10) Uani 1 1 d . . . . .
H01J H -0.0593 -0.1538 1.0165 0.041 Uiso 1 1 calc R . . . .
C01K C 0.1395(3) 0.6031(2) 0.5448(2) 0.0322(9) Uani 1 1 d . . . . .
C01L C 0.5287(3) 0.5363(2) 0.3679(2) 0.0338(10) Uani 1 1 d . . . . .
C01M C 0.0814(3) 0.5443(2) 0.5705(2) 0.0314(9) Uani 1 1 d . . . . .
H01M H 0.0672 0.5004 0.5489 0.038 Uiso 1 1 calc R . . . .
C01N C 0.0453(3) -0.0632(2) 1.0359(2) 0.0286(9) Uani 1 1 d . . . . .
H01N H 0.0409 -0.0468 0.9938 0.034 Uiso 1 1 calc R . . . .
C01O C 0.1671(4) 0.2011(2) 0.5796(2) 0.0387(11) Uani 1 1 d . . . . .
H01O H 0.1948 0.2488 0.5763 0.046 Uiso 1 1 calc R . . . .
C01P C 0.1739(4) 0.1639(3) 0.6334(2) 0.0401(11) Uani 1 1 d . . . . .
H01P H 0.2064 0.1814 0.6745 0.048 Uiso 1 1 calc R . . . .
C01Q C 0.0449(3) 0.5518(3) 0.6284(2) 0.0372(10) Uani 1 1 d . . . . .
H01Q H 0.0065 0.5127 0.6457 0.045 Uiso 1 1 calc R . . . .
C01R C -0.0406(3) 0.4521(2) 0.1810(2) 0.0351(10) Uani 1 1 d . . . . .
H01R H -0.0613 0.4552 0.2216 0.042 Uiso 1 1 calc R . . . .
C01S C 0.1174(4) 0.2470(2) 0.4506(2) 0.0382(11) Uani 1 1 d . . . . .
C01T C 0.2910(4) 0.0969(3) 0.8085(2) 0.0377(10) Uani 1 1 d . . . . .
H01T H 0.3550 0.1161 0.8182 0.045 Uiso 1 1 calc R . . . .
C01U C 0.1217(4) 0.0922(2) 0.6152(2) 0.0387(11) Uani 1 1 d . . . . .
C01V C 0.1485(3) 0.0559(3) 0.8429(2) 0.0400(11) Uani 1 1 d . . . . .
H01V H 0.1119 0.0459 0.8771 0.048 Uiso 1 1 calc R . . . .
C01W C 0.0813(4) 0.4778(3) 0.1131(2) 0.0373(10) Uani 1 1 d . . . . .
H01W H 0.1433 0.4982 0.1076 0.045 Uiso 1 1 calc R . . . .
C01X C 0.1499(3) 0.3596(2) 0.9414(2) 0.0352(10) Uani 1 1 d . . . . .
H01X H 0.1275 0.3511 0.9819 0.042 Uiso 1 1 calc R . . . .
C01Y C 0.2534(4) 0.0818(3) 0.7431(2) 0.0390(11) Uani 1 1 d . . . . .
H01Y H 0.2919 0.0907 0.7099 0.047 Uiso 1 1 calc R . . . .
C01Z C 0.1086(4) 0.1525(2) 0.5286(2) 0.0409(12) Uani 1 1 d . . . . .
C020 C 0.1586(4) 0.0535(3) 0.7271(2) 0.0405(11) Uani 1 1 d . . . . .
C021 C 0.6806(3) 0.2173(3) 1.0122(3) 0.0400(11) Uani 1 1 d . . . . .
H021 H 0.6792 0.2599 1.0301 0.048 Uiso 1 1 calc R . . . .
C022 C 0.5650(3) 0.5225(3) 0.3124(3) 0.0423(11) Uani 1 1 d . . . . .
H022 H 0.5346 0.5247 0.2708 0.051 Uiso 1 1 calc R . . . .
C023 C 0.2807(4) 0.4077(3) 1.1256(3) 0.0481(14) Uani 1 1 d . . . . .
H02A H 0.3012 0.4127 1.0827 0.072 Uiso 1 1 calc GR . . . .
H02B H 0.2863 0.4530 1.1449 0.072 Uiso 1 1 calc GR . . . .
H02C H 0.2171 0.3792 1.1216 0.072 Uiso 1 1 calc GR . . . .
C024 C -0.0640(4) 0.0313(3) 0.3610(2) 0.0518(15) Uani 1 1 d . . . . .
C025 C 0.1138(4) 0.0377(3) 0.6578(2) 0.0426(12) Uani 1 1 d . . . . .
C026 C 0.0232(4) 0.1262(3) 0.4178(3) 0.0522(15) Uani 1 1 d . . . . .
C027 C 0.1177(4) -0.0482(3) 1.1478(3) 0.0499(14) Uani 1 1 d . . . . .
H027 H 0.1626 -0.0222 1.1808 0.060 Uiso 1 1 calc R . . . .
C028 C 0.2514(4) 0.3459(3) 0.8651(3) 0.0398(11) Uani 1 1 d . . . . .
H028 H 0.2978 0.3280 0.8539 0.048 Uiso 1 1 calc R . . . .
C029 C 0.3395(3) 0.3737(2) 1.1687(3) 0.0377(11) Uani 1 1 d . . . . .
H029 H 0.4038 0.4040 1.1718 0.045 Uiso 1 1 calc R . . . .
C02A C 0.1057(4) 0.0400(3) 0.7795(2) 0.0451(13) Uani 1 1 d . . . . .
H02D H 0.0416 0.0202 0.7713 0.054 Uiso 1 1 calc R . . . .
C02B C 0.5993(3) 0.1617(3) 1.0000(3) 0.0371(11) Uani 1 1 d . . . . .
C02C C 0.0651(4) 0.6167(3) 0.6607(3) 0.0452(12) Uani 1 1 d . . . . .
H02E H 0.0393 0.6214 0.6990 0.054 Uiso 1 1 calc R . . . .
C02D C 0.4092(4) 0.6811(3) 0.1272(3) 0.0424(12) Uani 1 1 d . . . . .
H02F H 0.4072 0.7281 0.1168 0.051 Uiso 1 1 calc R . . . .
C02E C 0.0765(4) 0.2954(3) 0.4685(3) 0.0505(14) Uani 1 1 d . . . . .
H02G H 0.0278 0.2831 0.4940 0.061 Uiso 1 1 calc R . . . .
C02F C 0.1089(4) 0.3636(3) 0.4482(3) 0.0497(14) Uani 1 1 d . . . . .
H02H H 0.0807 0.3964 0.4606 0.060 Uiso 1 1 calc R . . . .
C02G C 0.5553(3) 0.2619(3) 1.2130(3) 0.0437(12) Uani 1 1 d . . . . .
H02I H 0.5488 0.2246 1.2441 0.052 Uiso 1 1 calc R . . . .
C02H C 0.2617(4) 0.1468(4) 1.2521(3) 0.0537(15) Uani 1 1 d . . . . .
H02J H 0.2715 0.1007 1.2497 0.064 Uiso 1 1 calc R . . . .
C02I C 0.1142(4) 0.3996(3) 0.8979(3) 0.0460(13) Uani 1 1 d . . . . .
H02K H 0.0683 0.4181 0.9090 0.055 Uiso 1 1 calc R . . . .
C02J C 0.6477(4) 0.5053(3) 0.3187(3) 0.0487(13) Uani 1 1 d . . . . .
H02L H 0.6717 0.4954 0.2812 0.058 Uiso 1 1 calc R . . . .
C02K C -0.1026(4) 0.4175(3) 0.1274(3) 0.0477(13) Uani 1 1 d . . . . .
H02M H -0.1647 0.3973 0.1325 0.057 Uiso 1 1 calc R . . . .
C02L C 0.0819(4) 0.1721(2) 0.4672(2) 0.0434(13) Uani 1 1 d . . . . .
C02M C 0.6936(4) 0.5029(3) 0.3794(3) 0.0530(14) Uani 1 1 d . . . . .
H02N H 0.7487 0.4914 0.3832 0.064 Uiso 1 1 calc R . . . .
C02N C 0.1605(4) 0.6675(3) 0.5781(3) 0.0484(13) Uani 1 1 d . . . . .
H02O H 0.2000 0.7066 0.5616 0.058 Uiso 1 1 calc R . . . .
C02O C 0.5761(4) 0.5349(4) 0.4291(3) 0.0534(15) Uani 1 1 d . . . . .
H02P H 0.5529 0.5458 0.4667 0.064 Uiso 1 1 calc R . . . .
C02P C 0.3142(4) 0.3644(3) 1.2381(3) 0.0547(15) Uani 1 1 d . . . . .
H02Q H 0.2524 0.3331 1.2369 0.082 Uiso 1 1 calc GR . . . .
H02R H 0.3174 0.4090 1.2579 0.082 Uiso 1 1 calc GR . . . .
H02S H 0.3569 0.3452 1.2636 0.082 Uiso 1 1 calc GR . . . .
C02Q C 0.2168(4) 0.7347(3) 0.1999(3) 0.0477(13) Uani 1 1 d . . . . .
H02T H 0.2679 0.7401 0.1733 0.057 Uiso 1 1 calc R . . . .
C02R C 0.2164(5) 0.3858(3) 0.8213(3) 0.0539(15) Uani 1 1 d . . . . .
H02U H 0.2391 0.3951 0.7810 0.065 Uiso 1 1 calc R . . . .
C02S C -0.0086(4) -0.1516(3) 1.1114(3) 0.0532(15) Uani 1 1 d . . . . .
H02V H -0.0481 -0.1948 1.1203 0.064 Uiso 1 1 calc R . . . .
C02T C -0.0740(4) 0.4125(3) 0.0678(3) 0.0525(15) Uani 1 1 d . . . . .
H02W H -0.1161 0.3888 0.0323 0.063 Uiso 1 1 calc R . . . .
C02U C 0.4994(4) 0.7664(3) 0.3188(3) 0.0541(15) Uani 1 1 d . . . . .
H02X H 0.5175 0.7941 0.3609 0.065 Uiso 1 1 calc R . . . .
C02V C 0.0182(4) 0.4429(3) 0.0600(3) 0.0525(15) Uani 1 1 d . . . . .
H02Y H 0.0380 0.4400 0.0190 0.063 Uiso 1 1 calc R . . . .
C02W C 0.2195(5) 0.3373(3) 0.3972(3) 0.0613(19) Uani 1 1 d . . . . .
H02Z H 0.2704 0.3514 0.3739 0.074 Uiso 1 1 calc R . . . .
C02X C 0.1239(4) 0.6748(3) 0.6358(3) 0.0546(15) Uani 1 1 d . . . . .
H02 H 0.1387 0.7185 0.6578 0.065 Uiso 1 1 calc R . . . .
C02Y C 0.5583(5) 0.3279(3) 1.2506(3) 0.0588(16) Uani 1 1 d . . . . .
H0AA H 0.5612 0.3646 1.2206 0.088 Uiso 1 1 calc GR . . . .
H H 0.6122 0.3413 1.2829 0.088 Uiso 1 1 calc GR . . . .
HA H 0.5035 0.3198 1.2721 0.088 Uiso 1 1 calc GR . . . .
C02Z C 0.6024(4) 0.0990(3) 0.9727(4) 0.0612(18) Uani 1 1 d . . . . .
H1AA H 0.5482 0.0619 0.9631 0.073 Uiso 1 1 calc R . . . .
C030 C 0.7637(4) 0.2095(3) 0.9977(4) 0.0594(17) Uani 1 1 d . . . . .
H030 H 0.8177 0.2472 1.0049 0.071 Uiso 1 1 calc R . . . .
C031 C 0.1327(4) 0.6936(3) 0.1564(3) 0.0550(15) Uani 1 1 d . . . . .
H03A H 0.1402 0.6499 0.1425 0.082 Uiso 1 1 calc GR . . . .
H03B H 0.1236 0.7195 0.1186 0.082 Uiso 1 1 calc GR . . . .
H03C H 0.0798 0.6848 0.1801 0.082 Uiso 1 1 calc GR . . . .
C032 C 0.6579(4) 0.5175(4) 0.4354(3) 0.0648(18) Uani 1 1 d . . . . .
H032 H 0.6887 0.5156 0.4770 0.078 Uiso 1 1 calc R . . . .
C033 C 0.1471(5) 0.4119(3) 0.8380(3) 0.0594(16) Uani 1 1 d . . . . .
H033 H 0.1224 0.4381 0.8083 0.071 Uiso 1 1 calc R . . . .
C034 C 0.3295(5) 0.1823(4) 1.3092(3) 0.0670(18) Uani 1 1 d . . . . .
H03D H 0.3896 0.1789 1.3031 0.100 Uiso 1 1 calc GR . . . .
H03E H 0.3106 0.1603 1.3487 0.100 Uiso 1 1 calc GR . . . .
H03F H 0.3322 0.2307 1.3127 0.100 Uiso 1 1 calc GR . . . .
C035 C -0.0616(5) 0.0892(3) 0.3204(3) 0.069(2) Uani 1 1 d . . . . .
H035 H -0.0919 0.0870 0.2780 0.083 Uiso 1 1 calc R . . . .
C036 C -0.0071(6) 0.1473(3) 0.3553(3) 0.072(2) Uani 1 1 d . . . . .
H036 H 0.0079 0.1928 0.3413 0.086 Uiso 1 1 calc R . . . .
C037 C 0.3418(6) 0.6295(4) 0.0770(3) 0.0680(19) Uani 1 1 d . . . . .
H03G H 0.3478 0.5836 0.0833 0.102 Uiso 1 1 calc GR . . . .
H03H H 0.3550 0.6430 0.0335 0.102 Uiso 1 1 calc GR . . . .
H03I H 0.2797 0.6289 0.0821 0.102 Uiso 1 1 calc GR . . . .
C038 C 0.5674(4) 0.4397(3) 1.0724(4) 0.0612(17) Uani 1 1 d . . . . .
H038 H 0.5527 0.4349 1.0243 0.073 Uiso 1 1 calc R . . . .
C039 C 0.0576(4) -0.1111(4) 1.1615(3) 0.068(2) Uani 1 1 d . . . . .
H039 H 0.0607 -0.1268 1.2039 0.081 Uiso 1 1 calc R . . . .
C03A C 0.5737(4) 0.7332(4) 0.3138(4) 0.075(2) Uani 1 1 d . . . . .
H03J H 0.5762 0.7040 0.3502 0.112 Uiso 1 1 calc GR . . . .
H03K H 0.6323 0.7689 0.3147 0.112 Uiso 1 1 calc GR . . . .
H03L H 0.5606 0.7053 0.2732 0.112 Uiso 1 1 calc GR . . . .
C03B C 0.6405(4) 0.2672(4) 1.1802(3) 0.068(2) Uani 1 1 d . . . . .
H03M H 0.6330 0.2237 1.1563 0.102 Uiso 1 1 calc GR . . . .
H03N H 0.6936 0.2768 1.2131 0.102 Uiso 1 1 calc GR . . . .
H03O H 0.6494 0.3043 1.1502 0.102 Uiso 1 1 calc GR . . . .
C03C C 0.6656(5) 0.4481(4) 1.0865(4) 0.075(2) Uani 1 1 d . . . . .
H03P H 0.6817 0.4470 1.1332 0.113 Uiso 1 1 calc GR . . . .
H03Q H 0.7005 0.4922 1.0716 0.113 Uiso 1 1 calc GR . . . .
H03R H 0.6797 0.4108 1.0642 0.113 Uiso 1 1 calc GR . . . .
C03D C 0.4706(10) 0.0570(8) 1.2460(8) 0.143(3) Uani 1 1 d . U . . .
H03S H 0.5030 0.0779 1.2891 0.171 Uiso 1 1 calc R . . . .
C03E C 0.1907(6) 0.2690(3) 0.4147(4) 0.076(2) Uani 1 1 d . . . . .
H03T H 0.2210 0.2377 0.4023 0.091 Uiso 1 1 calc R . . . .
C03F C 0.5065(5) 0.6797(4) 0.1279(4) 0.072(2) Uani 1 1 d . . . . .
H03U H 0.5465 0.7145 0.1597 0.108 Uiso 1 1 calc GR . . . .
H03V H 0.5257 0.6894 0.0850 0.108 Uiso 1 1 calc GR . . . .
H03W H 0.5103 0.6343 0.1393 0.108 Uiso 1 1 calc GR . . . .
C03G C 0.5350(5) 0.4981(3) 1.0950(4) 0.0602(16) Uani 1 1 d . . . . .
H03X H 0.4694 0.4872 1.0821 0.090 Uiso 1 1 calc GR . . . .
H03Y H 0.5668 0.5403 1.0755 0.090 Uiso 1 1 calc GR . . . .
HB H 0.5478 0.5046 1.1421 0.090 Uiso 1 1 calc GR . . . .
C03H C 0.2249(6) 0.8063(4) 0.2238(4) 0.073(2) Uani 1 1 d . . . . .
H03Z H 0.1825 0.8044 0.2556 0.110 Uiso 1 1 calc GR . . . .
HC H 0.2104 0.8324 0.1874 0.110 Uiso 1 1 calc GR . . . .
HD H 0.2872 0.8289 0.2440 0.110 Uiso 1 1 calc GR . . . .
C03J C -0.0442(5) 0.7461(4) 0.2744(4) 0.070(2) Uani 1 1 d . . . . .
H03 H -0.0095 0.7946 0.2830 0.106 Uiso 1 1 calc GR . . . .
HE H -0.1088 0.7402 0.2762 0.106 Uiso 1 1 calc GR . . . .
HF H -0.0358 0.7309 0.2314 0.106 Uiso 1 1 calc GR . . . .
C03K C -0.0728(5) 0.6500(5) 0.3496(4) 0.083(3) Uani 1 1 d . . . . .
H2AA H -0.0942 0.6107 0.3181 0.124 Uiso 1 1 calc GR . . . .
HG H -0.1249 0.6632 0.3612 0.124 Uiso 1 1 calc GR . . . .
HH H -0.0408 0.6375 0.3883 0.124 Uiso 1 1 calc GR . . . .
C03L C 0.7667(5) 0.1467(4) 0.9729(5) 0.086(3) Uani 1 1 d . . . . .
H3AA H 0.8231 0.1411 0.9651 0.103 Uiso 1 1 calc R . . . .
C03M C 0.0439(7) 0.2868(5) 1.2089(5) 0.0946(15) Uani 1 1 d . U . . .
H4AA H 0.0742 0.2749 1.2488 0.142 Uiso 1 1 calc GR . . . .
HI H -0.0202 0.2800 1.2133 0.142 Uiso 1 1 calc GR . . . .
HJ H 0.0732 0.3350 1.2009 0.142 Uiso 1 1 calc GR . . . .
C03N C 0.6860(5) 0.0914(4) 0.9595(5) 0.091(3) Uani 1 1 d . . . . .
H5AA H 0.6880 0.0490 0.9415 0.109 Uiso 1 1 calc R . . . .
C03O C -0.0127(6) 0.7061(6) 0.3221(6) 0.110(4) Uani 1 1 d . . . . .
H6AA H 0.0007 0.7400 0.3598 0.131 Uiso 1 1 calc R . . . .
C03P C 0.5070(7) 0.7582(5) 0.5267(5) 0.095(3) Uani 1 1 d . U . . .
H7AA H 0.5663 0.7948 0.5264 0.114 Uiso 1 1 calc R . . . .
C03Q C 0.1660(6) 0.1289(7) 1.2570(4) 0.124(5) Uani 1 1 d . . . . .
H8AA H 0.1515 0.1690 1.2734 0.186 Uiso 1 1 calc GR . . . .
HK H 0.1495 0.0918 1.2866 0.186 Uiso 1 1 calc GR . . . .
HL H 0.1317 0.1136 1.2142 0.186 Uiso 1 1 calc GR . . . .
C03R C 0.0509(7) 0.2419(5) 1.1535(5) 0.0946(15) Uani 1 1 d . U . . .
H9AA H 0.0459 0.2708 1.1159 0.113 Uiso 1 1 calc R . . . .
C03S C 0.4891(6) 0.8154(4) 0.2705(5) 0.086(3) Uani 1 1 d . . . . .
H0BA H 0.4754 0.7923 0.2273 0.130 Uiso 1 1 calc GR . . . .
HM H 0.5457 0.8534 0.2728 0.130 Uiso 1 1 calc GR . . . .
HN H 0.4393 0.8332 0.2790 0.130 Uiso 1 1 calc GR . . . .
C03T C 0.2692(6) 0.8003(4) 0.4197(7) 0.128(5) Uani 1 1 d . . . . .
H1BA H 0.2988 0.7892 0.4615 0.153 Uiso 1 1 calc R . . . .
C03U C 0.1901(10) 0.8032(5) 0.4481(6) 0.144(6) Uani 1 1 d . . . . .
H2BA H 0.1563 0.8274 0.4201 0.217 Uiso 1 1 calc GR . . . .
HO H 0.2090 0.8276 0.4906 0.217 Uiso 1 1 calc GR . . . .
HP H 0.1512 0.7565 0.4529 0.217 Uiso 1 1 calc GR . . . .
C03V C 0.5129(9) 0.6928(6) 0.5586(6) 0.123(4) Uani 1 1 d . U . . .
H3BA H 0.4714 0.6823 0.5916 0.184 Uiso 1 1 calc GR . . . .
HQ H 0.5752 0.6996 0.5788 0.184 Uiso 1 1 calc GR . . . .
HR H 0.4958 0.6548 0.5259 0.184 Uiso 1 1 calc GR . . . .
C03W C 0.3489(9) 0.8596(5) 0.4118(6) 0.128(4) Uani 1 1 d . . . . .
H4BA H 0.4009 0.8433 0.4060 0.193 Uiso 1 1 calc GR . . . .
HS H 0.3638 0.8908 0.4503 0.193 Uiso 1 1 calc GR . . . .
HT H 0.3349 0.8838 0.3739 0.193 Uiso 1 1 calc GR . . . .
C03X C -0.0214(7) 0.1765(5) 1.1326(5) 0.0946(15) Uani 1 1 d . U . . .
H5BA H -0.0208 0.1428 1.1653 0.142 Uiso 1 1 calc GR . . . .
HU H -0.0103 0.1589 1.0914 0.142 Uiso 1 1 calc GR . . . .
HV H -0.0807 0.1847 1.1274 0.142 Uiso 1 1 calc GR . . . .
C17 C 0.4339(14) 0.7759(10) 0.5792(10) 0.216(8) Uani 1 1 d . U . . .
H17A H 0.4172 0.8166 0.5656 0.324 Uiso 1 1 calc GR . . . .
H17B H 0.4650 0.7844 0.6234 0.324 Uiso 1 1 calc GR . . . .
H17C H 0.3789 0.7366 0.5775 0.324 Uiso 1 1 calc GR . . . .
C18 C 0.4021(10) -0.0070(7) 1.2511(7) 0.143(3) Uani 1 1 d . U . . .
H18A H 0.4266 -0.0351 1.2811 0.214 Uiso 1 1 calc GR . . . .
H18B H 0.3835 -0.0312 1.2085 0.214 Uiso 1 1 calc DGR . . . .
H18C H 0.3494 0.0017 1.2671 0.214 Uiso 1 1 calc GR . . . .
C21 C 0.5338(9) 0.0326(7) 1.2040(7) 0.143(3) Uani 1 1 d . U . . .
H21A H 0.4977 -0.0079 1.1766 0.214 Uiso 1 1 calc DGR . . . .
H21B H 0.5811 0.0209 1.2324 0.214 Uiso 1 1 calc GR . . . .
H21C H 0.5622 0.0695 1.1768 0.214 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O00L 1.951(3) . ?
Co01 O00S 1.930(3) . ?
Co01 O00W 1.936(3) . ?
Co01 N01C 2.077(4) . ?
Co02 O00I 1.948(3) . ?
Co02 O00X 1.947(3) . ?
Co02 O010 1.956(3) . ?
Co02 N01B 2.084(4) . ?
Fe03 N01E 1.969(4) . ?
Fe03 N01E 1.969(4) 2_556 ?
Fe03 N01F 1.977(4) . ?
Fe03 N01F 1.977(4) 2_556 ?
Ti04 Ti05 3.1116(10) . ?
Ti04 Ti06 3.0907(11) . ?
Ti04 O00H 1.993(3) . ?
Ti04 O00N 2.011(3) . ?
Ti04 O00O 1.975(3) . ?
Ti04 O00R 1.975(3) . ?
Ti04 O00Z 2.022(3) . ?
Ti04 O019 1.769(3) . ?
Ti05 Ti06 3.1164(10) . ?
Ti05 O00G 1.980(3) . ?
Ti05 O00H 2.003(3) . ?
Ti05 O00N 2.010(3) . ?
Ti05 O00T 1.999(3) . ?
Ti05 O00U 2.005(3) . ?
Ti05 O015 1.767(3) . ?
Ti06 O00H 1.985(3) . ?
Ti06 O00M 1.965(3) . ?
Ti06 O00U 2.046(3) . ?
Ti06 O00V 1.964(3) . ?
Ti06 O00Z 1.998(3) . ?
Ti06 O014 1.777(3) . ?
Ti07 Ti08 3.1171(10) . ?
Ti07 Ti09 3.1060(11) . ?
Ti07 O00P 2.009(3) . ?
Ti07 O00Q 1.965(3) . ?
Ti07 O00Y 1.961(3) . ?
Ti07 O012 1.753(3) . ?
Ti07 O013 2.025(3) . ?
Ti07 O016 2.034(3) . ?
Ti08 Ti09 3.1156(12) . ?
Ti08 O00J 1.983(3) . ?
Ti08 O00K 1.989(3) . ?
Ti08 O00P 1.995(3) . ?
Ti08 O013 1.998(3) . ?
Ti08 O018 2.023(4) . ?
Ti08 O01A 1.766(3) . ?
Ti09 O00P 1.997(3) . ?
Ti09 O011 1.960(3) . ?
Ti09 O016 1.992(3) . ?
Ti09 O017 1.959(3) . ?
Ti09 O018 2.027(4) . ?
Ti09 O01D 1.777(4) . ?
P00A O00I 1.519(3) . ?
P00A O00K 1.534(3) . ?
P00A O00Q 1.536(3) . ?
P00A C01H 1.804(5) . ?
P00B O00G 1.536(3) . ?
P00B O00R 1.541(3) . ?
P00B O00S 1.509(3) . ?
P00B C01I 1.799(5) . ?
P00C O00L 1.505(3) . ?
P00C O00M 1.534(3) . ?
P00C O00T 1.537(3) . ?
P00C C01G 1.799(4) . ?
P00D O00O 1.538(3) . ?
P00D O00V 1.542(3) . ?
P00D O00W 1.514(3) . ?
P00D C02B 1.793(4) . ?
P00E O00X 1.508(3) . ?
P00E O00Y 1.536(3) . ?
P00E O011 1.537(3) . ?
P00E C01L 1.800(5) . ?
P00F O00J 1.537(3) . ?
P00F O010 1.509(3) . ?
P00F O017 1.539(3) . ?
P00F C01K 1.797(4) . ?
O00N C029 1.453(5) . ?
O00U C02H 1.438(6) . ?
O00Z C02G 1.464(6) . ?
O012 C02D 1.414(5) . ?
O013 C02Q 1.440(6) . ?
O014 C03D 1.410(14) . ?
O015 C03R 1.418(10) . ?
O016 C02U 1.443(5) . ?
O018 C03T 1.420(7) . ?
O019 C038 1.451(7) . ?
O01A C03O 1.418(8) . ?
N01B C02F 1.327(6) . ?
N01B C02W 1.315(7) . ?
N01C C01T 1.334(6) . ?
N01C C01V 1.332(6) . ?
O01D C03P 1.424(10) . ?
N01E C024 1.394(6) . ?
N01E C026 1.383(6) . ?
N01F C01U 1.375(6) . ?
N01F C01Z 1.391(6) . ?
C01G C01N 1.394(6) . ?
C01G C027 1.381(7) . ?
C01H C01R 1.383(6) . ?
C01H C01W 1.383(6) . ?
C01I C01X 1.387(6) . ?
C01I C028 1.387(7) . ?
C01J C01N 1.391(6) . ?
C01J C02S 1.368(8) . ?
C01K C01M 1.397(6) . ?
C01K C02N 1.381(7) . ?
C01L C022 1.376(7) . ?
C01L C02O 1.378(7) . ?
C01M C01Q 1.389(6) . ?
C01O C01P 1.352(7) . ?
C01O C01Z 1.436(7) . ?
C01P C01U 1.437(6) . ?
C01Q C02C 1.382(7) . ?
C01R C02K 1.385(7) . ?
C01S C02E 1.365(8) . ?
C01S C02L 1.496(6) . ?
C01S C03E 1.372(8) . ?
C01T C01Y 1.385(7) . ?
C01U C025 1.395(6) . ?
C01V C02A 1.372(7) . ?
C01W C02V 1.387(7) . ?
C01X C02I 1.382(7) . ?
C01Y C020 1.381(7) . ?
C01Z C02L 1.377(7) . ?
C020 C025 1.488(7) . ?
C020 C02A 1.394(7) . ?
C021 C02B 1.390(7) . ?
C021 C030 1.383(7) . ?
C022 C02J 1.394(7) . ?
C023 C029 1.501(8) . ?
C024 C025 1.387(7) 2_556 ?
C024 C035 1.433(7) . ?
C025 C024 1.387(7) 2_556 ?
C026 C02L 1.390(7) . ?
C026 C036 1.425(8) . ?
C027 C039 1.372(8) . ?
C028 C02R 1.379(7) . ?
C029 C02P 1.513(8) . ?
C02B C02Z 1.383(7) . ?
C02C C02X 1.385(8) . ?
C02D C037 1.505(9) . ?
C02D C03F 1.489(8) . ?
C02E C02F 1.397(7) . ?
C02G C02Y 1.504(8) . ?
C02G C03B 1.504(8) . ?
C02H C034 1.480(8) . ?
C02H C03Q 1.409(10) . ?
C02I C033 1.374(8) . ?
C02J C02M 1.364(8) . ?
C02K C02T 1.351(9) . ?
C02M C032 1.384(9) . ?
C02N C02X 1.384(7) . ?
C02O C032 1.384(8) . ?
C02Q C031 1.481(9) . ?
C02Q C03H 1.473(9) . ?
C02R C033 1.381(8) . ?
C02S C039 1.404(9) . ?
C02T C02V 1.382(9) . ?
C02U C03A 1.486(9) . ?
C02U C03S 1.435(10) . ?
C02W C03E 1.375(7) . ?
C02Z C03N 1.382(8) . ?
C030 C03L 1.364(9) . ?
C035 C036 1.347(8) . ?
C038 C03C 1.449(9) . ?
C038 C03G 1.486(9) . ?
C03D C18 1.405(17) . ?
C03D C21 1.536(17) . ?
C03J C03O 1.408(10) . ?
C03K C03O 1.394(11) . ?
C03L C03N 1.383(10) . ?
C03M C03R 1.469(12) . ?
C03P C03V 1.495(14) . ?
C03P C17 1.74(2) . ?
C03R C03X 1.458(12) . ?
C03T C03U 1.410(12) . ?
C03T C03W 1.449(13) . ?

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
O00L Co01 N01C 95.50(14) . . ?
O00S Co01 O00L 118.98(12) . . ?
O00S Co01 O00W 114.42(13) . . ?
O00S Co01 N01C 92.13(14) . . ?
O00W Co01 O00L 122.46(13) . . ?
O00W Co01 N01C 102.54(13) . . ?
O00I Co02 O010 121.50(13) . . ?
O00I Co02 N01B 100.33(13) . . ?
O00X Co02 O00I 115.18(12) . . ?
O00X Co02 O010 120.83(13) . . ?
O00X Co02 N01B 95.39(14) . . ?
O010 Co02 N01B 90.29(13) . . ?
N01E Fe03 N01E 180.0 2_556 . ?
N01E Fe03 N01F 90.74(16) . . ?
N01E Fe03 N01F 89.26(16) 2_556 . ?
N01E Fe03 N01F 89.27(16) . 2_556 ?
N01E Fe03 N01F 90.74(16) 2_556 2_556 ?
N01F Fe03 N01F 180.0 . 2_556 ?
Ti06 Ti04 Ti05 60.32(2) . . ?
O00H Ti04 Ti05 38.96(8) . . ?
O00H Ti04 Ti06 38.91(8) . . ?
O00H Ti04 O00N 77.68(11) . . ?
O00H Ti04 O00Z 77.80(12) . . ?
O00N Ti04 Ti05 39.28(9) . . ?
O00N Ti04 Ti06 85.37(9) . . ?
O00N Ti04 O00Z 87.12(13) . . ?
O00O Ti04 Ti05 125.62(9) . . ?
O00O Ti04 Ti06 81.34(9) . . ?
O00O Ti04 O00H 86.92(12) . . ?
O00O Ti04 O00N 164.47(13) . . ?
O00O Ti04 O00Z 87.71(13) . . ?
O00R Ti04 Ti05 81.85(9) . . ?
O00R Ti04 Ti06 125.72(9) . . ?
O00R Ti04 O00H 87.12(12) . . ?
O00R Ti04 O00N 88.18(13) . . ?
O00R Ti04 O00O 93.07(12) . . ?
O00R Ti04 O00Z 164.84(13) . . ?
O00Z Ti04 Ti05 85.40(9) . . ?
O00Z Ti04 Ti06 39.47(9) . . ?
O019 Ti04 Ti05 137.64(11) . . ?
O019 Ti04 Ti06 140.79(12) . . ?
O019 Ti04 O00H 176.42(14) . . ?
O019 Ti04 O00N 98.80(14) . . ?
O019 Ti04 O00O 96.57(14) . . ?
O019 Ti04 O00R 93.46(14) . . ?
O019 Ti04 O00Z 101.50(15) . . ?
Ti04 Ti05 Ti06 59.51(2) . . ?
O00G Ti05 Ti04 81.25(8) . . ?
O00G Ti05 Ti06 124.43(8) . . ?
O00G Ti05 O00H 86.29(12) . . ?
O00G Ti05 O00N 88.05(13) . . ?
O00G Ti05 O00T 93.82(12) . . ?
O00G Ti05 O00U 164.45(12) . . ?
O00H Ti05 Ti04 38.74(8) . . ?
O00H Ti05 Ti06 38.39(9) . . ?
O00H Ti05 O00N 77.50(11) . . ?
O00H Ti05 O00U 78.18(12) . . ?
O00N Ti05 Ti04 39.32(8) . . ?
O00N Ti05 Ti06 84.70(9) . . ?
O00T Ti05 Ti04 125.32(8) . . ?
O00T Ti05 Ti06 81.15(9) . . ?
O00T Ti05 O00H 86.76(11) . . ?
O00T Ti05 O00N 164.01(12) . . ?
O00T Ti05 O00U 86.20(13) . . ?
O00U Ti05 Ti04 86.05(9) . . ?
O00U Ti05 Ti06 40.20(8) . . ?
O00U Ti05 O00N 87.79(13) . . ?
O015 Ti05 Ti04 139.74(11) . . ?
O015 Ti05 Ti06 142.78(12) . . ?
O015 Ti05 O00G 92.67(14) . . ?
O015 Ti05 O00H 178.29(15) . . ?
O015 Ti05 O00N 101.12(13) . . ?
O015 Ti05 O00T 94.67(14) . . ?
O015 Ti05 O00U 102.83(14) . . ?
Ti04 Ti06 Ti05 60.17(2) . . ?
O00H Ti06 Ti04 39.11(8) . . ?
O00H Ti06 Ti05 38.80(8) . . ?
O00H Ti06 O00U 77.63(12) . . ?
O00H Ti06 O00Z 78.55(12) . . ?
O00M Ti06 Ti04 126.73(9) . . ?
O00M Ti06 Ti05 81.65(9) . . ?
O00M Ti06 O00H 87.80(12) . . ?
O00M Ti06 O00U 85.86(12) . . ?
O00M Ti06 O00Z 165.98(13) . . ?
O00U Ti06 Ti04 85.94(9) . . ?
O00U Ti06 Ti05 39.23(9) . . ?
O00V Ti06 Ti04 82.27(9) . . ?
O00V Ti06 Ti05 125.96(9) . . ?
O00V Ti06 O00H 87.45(12) . . ?
O00V Ti06 O00M 93.89(13) . . ?
O00V Ti06 O00U 165.08(13) . . ?
O00V Ti06 O00Z 88.74(13) . . ?
O00Z Ti06 Ti04 40.03(9) . . ?
O00Z Ti06 Ti05 85.65(9) . . ?
O00Z Ti06 O00U 88.07(13) . . ?
O014 Ti06 Ti04 138.32(12) . . ?
O014 Ti06 Ti05 138.03(12) . . ?
O014 Ti06 O00H 175.45(14) . . ?
O014 Ti06 O00M 94.95(15) . . ?
O014 Ti06 O00U 98.92(15) . . ?
O014 Ti06 O00V 95.96(14) . . ?
O014 Ti06 O00Z 98.47(15) . . ?
Ti09 Ti07 Ti08 60.09(3) . . ?
O00P Ti07 Ti08 38.73(9) . . ?
O00P Ti07 Ti09 39.03(9) . . ?
O00P Ti07 O013 77.15(12) . . ?
O00P Ti07 O016 77.47(12) . . ?
O00Q Ti07 Ti08 81.64(8) . . ?
O00Q Ti07 Ti09 125.90(9) . . ?
O00Q Ti07 O00P 87.11(12) . . ?
O00Q Ti07 O013 87.21(13) . . ?
O00Q Ti07 O016 164.41(12) . . ?
O00Y Ti07 Ti08 125.65(9) . . ?
O00Y Ti07 Ti09 81.62(9) . . ?
O00Y Ti07 O00P 87.16(12) . . ?
O00Y Ti07 O00Q 93.64(13) . . ?
O00Y Ti07 O013 164.23(13) . . ?
O00Y Ti07 O016 87.91(14) . . ?
O012 Ti07 Ti08 136.26(11) . . ?
O012 Ti07 Ti09 137.41(12) . . ?
O012 Ti07 O00P 173.28(14) . . ?
O012 Ti07 O00Q 96.68(14) . . ?
O012 Ti07 O00Y 98.09(14) . . ?
O012 Ti07 O013 97.45(14) . . ?
O012 Ti07 O016 98.45(14) . . ?
O013 Ti07 Ti08 38.91(9) . . ?
O013 Ti07 Ti09 85.13(10) . . ?
O013 Ti07 O016 87.16(14) . . ?
O016 Ti07 Ti08 84.86(9) . . ?
O016 Ti07 Ti09 39.03(9) . . ?
Ti09 Ti08 Ti07 59.78(3) . . ?
O00J Ti08 Ti07 126.53(10) . . ?
O00J Ti08 Ti09 81.50(10) . . ?
O00J Ti08 O00K 94.13(12) . . ?
O00J Ti08 O00P 87.61(12) . . ?
O00J Ti08 O013 165.36(14) . . ?
O00J Ti08 O018 86.77(13) . . ?
O00K Ti08 Ti07 81.58(8) . . ?
O00K Ti08 Ti09 124.70(9) . . ?
O00K Ti08 O00P 86.25(12) . . ?
O00K Ti08 O013 88.15(13) . . ?
O00K Ti08 O018 164.15(13) . . ?
O00P Ti08 Ti07 39.05(8) . . ?
O00P Ti08 Ti09 38.72(9) . . ?
O00P Ti08 O013 78.10(12) . . ?
O00P Ti08 O018 77.97(13) . . ?
O013 Ti08 Ti07 39.54(9) . . ?
O013 Ti08 Ti09 85.31(10) . . ?
O013 Ti08 O018 87.14(14) . . ?
O018 Ti08 Ti07 85.17(10) . . ?
O018 Ti08 Ti09 39.76(10) . . ?
O01A Ti08 Ti07 140.92(11) . . ?
O01A Ti08 Ti09 141.07(13) . . ?
O01A Ti08 O00J 92.43(14) . . ?
O01A Ti08 O00K 93.97(15) . . ?
O01A Ti08 O00P 179.78(17) . . ?
O01A Ti08 O013 101.85(15) . . ?
O01A Ti08 O018 101.81(16) . . ?
Ti07 Ti09 Ti08 60.13(3) . . ?
O00P Ti09 Ti07 39.32(8) . . ?
O00P Ti09 Ti08 38.69(9) . . ?
O00P Ti09 O018 77.85(13) . . ?
O011 Ti09 Ti07 81.48(10) . . ?
O011 Ti09 Ti08 125.48(10) . . ?
O011 Ti09 O00P 87.01(13) . . ?
O011 Ti09 O016 88.09(14) . . ?
O011 Ti09 O018 164.71(14) . . ?
O016 Ti09 Ti07 40.01(9) . . ?
O016 Ti09 Ti08 85.57(10) . . ?
O016 Ti09 O00P 78.72(13) . . ?
O016 Ti09 O018 86.91(14) . . ?
O017 Ti09 Ti07 127.21(10) . . ?
O017 Ti09 Ti08 81.54(10) . . ?
O017 Ti09 O00P 88.03(13) . . ?
O017 Ti09 O011 95.27(14) . . ?
O017 Ti09 O016 166.16(14) . . ?
O017 Ti09 O018 86.39(14) . . ?
O018 Ti09 Ti07 85.41(10) . . ?
O018 Ti09 Ti08 39.67(10) . . ?
O01D Ti09 Ti07 139.05(13) . . ?
O01D Ti09 Ti08 140.41(14) . . ?
O01D Ti09 O00P 177.90(16) . . ?
O01D Ti09 O011 94.04(17) . . ?
O01D Ti09 O016 99.48(16) . . ?
O01D Ti09 O017 93.69(16) . . ?
O01D Ti09 O018 101.03(17) . . ?
O00I P00A O00K 111.52(16) . . ?
O00I P00A O00Q 112.73(16) . . ?
O00I P00A C01H 107.55(18) . . ?
O00K P00A O00Q 111.68(16) . . ?
O00K P00A C01H 106.96(18) . . ?
O00Q P00A C01H 106.00(19) . . ?
O00G P00B O00R 110.62(17) . . ?
O00G P00B C01I 107.71(18) . . ?
O00R P00B C01I 108.04(18) . . ?
O00S P00B O00G 113.17(16) . . ?
O00S P00B O00R 112.22(16) . . ?
O00S P00B C01I 104.68(19) . . ?
O00L P00C O00M 112.87(17) . . ?
O00L P00C O00T 112.17(17) . . ?
O00L P00C C01G 107.12(19) . . ?
O00M P00C O00T 110.59(17) . . ?
O00M P00C C01G 104.60(19) . . ?
O00T P00C C01G 109.09(18) . . ?
O00O P00D O00V 110.40(17) . . ?
O00O P00D C02B 107.4(2) . . ?
O00V P00D C02B 107.1(2) . . ?
O00W P00D O00O 113.38(18) . . ?
O00W P00D O00V 111.23(18) . . ?
O00W P00D C02B 107.0(2) . . ?
O00X P00E O00Y 112.73(18) . . ?
O00X P00E O011 111.50(17) . . ?
O00X P00E C01L 107.8(2) . . ?
O00Y P00E O011 110.83(19) . . ?
O00Y P00E C01L 106.41(19) . . ?
O011 P00E C01L 107.2(2) . . ?
O00J P00F O017 110.94(18) . . ?
O00J P00F C01K 107.42(19) . . ?
O010 P00F O00J 112.17(18) . . ?
O010 P00F O017 112.28(18) . . ?
O010 P00F C01K 107.86(19) . . ?
O017 P00F C01K 105.8(2) . . ?
P00B O00G Ti05 126.24(17) . . ?
Ti04 O00H Ti05 102.29(12) . . ?
Ti06 O00H Ti04 101.98(13) . . ?
Ti06 O00H Ti05 102.81(13) . . ?
P00A O00I Co02 124.72(17) . . ?
P00F O00J Ti08 126.34(18) . . ?
P00A O00K Ti08 126.21(18) . . ?
P00C O00L Co01 124.53(18) . . ?
P00C O00M Ti06 127.63(17) . . ?
Ti05 O00N Ti04 101.40(12) . . ?
C029 O00N Ti04 124.9(3) . . ?
C029 O00N Ti05 132.0(3) . . ?
P00D O00O Ti04 127.57(18) . . ?
Ti08 O00P Ti07 102.22(14) . . ?
Ti08 O00P Ti09 102.59(13) . . ?
Ti09 O00P Ti07 101.65(12) . . ?
P00A O00Q Ti07 126.48(18) . . ?
P00B O00R Ti04 125.45(17) . . ?
P00B O00S Co01 129.30(19) . . ?
P00C O00T Ti05 127.14(17) . . ?
Ti05 O00U Ti06 100.57(13) . . ?
C02H O00U Ti05 132.2(3) . . ?
C02H O00U Ti06 123.1(3) . . ?
P00D O00V Ti06 127.02(17) . . ?
P00D O00W Co01 125.02(17) . . ?
P00E O00X Co02 124.48(19) . . ?
P00E O00Y Ti07 126.96(18) . . ?
Ti06 O00Z Ti04 100.50(13) . . ?
C02G O00Z Ti04 132.8(3) . . ?
C02G O00Z Ti06 125.4(3) . . ?
P00F O010 Co02 124.28(18) . . ?
P00E O011 Ti09 127.3(2) . . ?
C02D O012 Ti07 171.5(3) . . ?
Ti08 O013 Ti07 101.55(14) . . ?
C02Q O013 Ti07 126.9(3) . . ?
C02Q O013 Ti08 130.1(3) . . ?
C03D O014 Ti06 162.9(7) . . ?
C03R O015 Ti05 154.2(5) . . ?
Ti09 O016 Ti07 100.96(13) . . ?
C02U O016 Ti07 130.1(3) . . ?
C02U O016 Ti09 126.9(3) . . ?
P00F O017 Ti09 127.0(2) . . ?
Ti08 O018 Ti09 100.56(14) . . ?
C03T O018 Ti08 131.2(5) . . ?
C03T O018 Ti09 125.9(6) . . ?
C038 O019 Ti04 151.6(4) . . ?
C03O O01A Ti08 153.7(4) . . ?
C02F N01B Co02 120.5(3) . . ?
C02W N01B Co02 121.7(3) . . ?
C02W N01B C02F 117.8(4) . . ?
C01T N01C Co01 123.2(3) . . ?
C01V N01C Co01 118.1(3) . . ?
C01V N01C C01T 117.3(4) . . ?
C03P O01D Ti09 148.2(5) . . ?
C024 N01E Fe03 128.4(3) . . ?
C026 N01E Fe03 127.5(3) . . ?
C026 N01E C024 104.0(4) . . ?
C01U N01F Fe03 128.8(3) . . ?
C01U N01F C01Z 104.6(4) . . ?
C01Z N01F Fe03 126.6(3) . . ?
C01N C01G P00C 121.3(3) . . ?
C027 C01G P00C 119.2(4) . . ?
C027 C01G C01N 119.5(4) . . ?
C01R C01H P00A 120.2(4) . . ?
C01W C01H P00A 120.9(4) . . ?
C01W C01H C01R 118.9(4) . . ?
C01X C01I P00B 123.0(4) . . ?
C028 C01I P00B 118.4(3) . . ?
C028 C01I C01X 118.6(4) . . ?
C02S C01J C01N 120.1(5) . . ?
C01M C01K P00F 120.7(3) . . ?
C02N C01K P00F 120.0(4) . . ?
C02N C01K C01M 119.2(4) . . ?
C022 C01L P00E 120.9(4) . . ?
C022 C01L C02O 119.3(5) . . ?
C02O C01L P00E 119.8(4) . . ?
C01Q C01M C01K 119.5(4) . . ?
C01J C01N C01G 120.1(4) . . ?
C01P C01O C01Z 106.6(4) . . ?
C01O C01P C01U 107.2(4) . . ?
C02C C01Q C01M 120.8(5) . . ?
C01H C01R C02K 120.3(5) . . ?
C02E C01S C02L 121.6(5) . . ?
C02E C01S C03E 117.6(5) . . ?
C03E C01S C02L 120.8(5) . . ?
N01C C01T C01Y 122.9(5) . . ?
N01F C01U C01P 110.8(4) . . ?
N01F C01U C025 125.2(4) . . ?
C025 C01U C01P 124.0(4) . . ?
N01C C01V C02A 123.4(4) . . ?
C01H C01W C02V 120.0(5) . . ?
C02I C01X C01I 120.8(5) . . ?
C020 C01Y C01T 119.8(4) . . ?
N01F C01Z C01O 110.8(4) . . ?
C02L C01Z N01F 125.8(4) . . ?
C02L C01Z C01O 123.4(4) . . ?
C01Y C020 C025 122.4(5) . . ?
C01Y C020 C02A 116.8(5) . . ?
C02A C020 C025 120.7(5) . . ?
C030 C021 C02B 120.3(5) . . ?
C01L C022 C02J 119.8(5) . . ?
N01E C024 C035 110.5(4) . . ?
C025 C024 N01E 125.2(5) 2_556 . ?
C025 C024 C035 124.2(5) 2_556 . ?
C01U C025 C020 119.3(4) . . ?
C024 C025 C01U 123.0(5) 2_556 . ?
C024 C025 C020 117.6(4) 2_556 . ?
N01E C026 C02L 125.0(5) . . ?
N01E C026 C036 111.2(5) . . ?
C02L C026 C036 123.8(5) . . ?
C039 C027 C01G 120.5(5) . . ?
C02R C028 C01I 121.0(5) . . ?
O00N C029 C023 110.5(4) . . ?
O00N C029 C02P 109.7(4) . . ?
C023 C029 C02P 113.9(4) . . ?
C01V C02A C020 119.7(5) . . ?
C021 C02B P00D 121.5(4) . . ?
C02Z C02B P00D 119.4(4) . . ?
C02Z C02B C021 119.1(4) . . ?
C01Q C02C C02X 119.7(5) . . ?
O012 C02D C037 108.0(4) . . ?
O012 C02D C03F 110.9(5) . . ?
C03F C02D C037 113.2(6) . . ?
C01S C02E C02F 119.2(5) . . ?
N01B C02F C02E 122.5(5) . . ?
O00Z C02G C02Y 109.4(4) . . ?
O00Z C02G C03B 109.4(4) . . ?
C03B C02G C02Y 114.2(5) . . ?
O00U C02H C034 110.3(5) . . ?
C03Q C02H O00U 117.4(6) . . ?
C03Q C02H C034 119.7(6) . . ?
C033 C02I C01X 119.4(5) . . ?
C02M C02J C022 120.7(5) . . ?
C02T C02K C01R 120.9(5) . . ?
C01Z C02L C01S 119.4(4) . . ?
C01Z C02L C026 124.2(4) . . ?
C026 C02L C01S 116.4(4) . . ?
C02J C02M C032 119.7(5) . . ?
C01K C02N C02X 121.1(5) . . ?
C01L C02O C032 120.8(6) . . ?
O013 C02Q C031 111.2(4) . . ?
O013 C02Q C03H 109.6(5) . . ?
C03H C02Q C031 119.7(6) . . ?
C028 C02R C033 119.2(5) . . ?
C01J C02S C039 119.8(5) . . ?
C02K C02T C02V 119.6(5) . . ?
O016 C02U C03A 111.6(5) . . ?
C03S C02U O016 111.7(6) . . ?
C03S C02U C03A 117.3(6) . . ?
C02T C02V C01W 120.3(5) . . ?
N01B C02W C03E 122.9(5) . . ?
C02N C02X C02C 119.7(5) . . ?
C03N C02Z C02B 120.2(6) . . ?
C03L C030 C021 120.2(6) . . ?
C02O C032 C02M 119.6(6) . . ?
C02I C033 C02R 120.9(5) . . ?
C036 C035 C024 107.1(5) . . ?
C035 C036 C026 107.2(5) . . ?
O019 C038 C03G 109.6(5) . . ?
C03C C038 O019 110.1(6) . . ?
C03C C038 C03G 116.9(6) . . ?
C027 C039 C02S 120.1(5) . . ?
O014 C03D C21 108.7(11) . . ?
C18 C03D O014 110.6(12) . . ?
C18 C03D C21 100.1(12) . . ?
C01S C03E C02W 120.0(5) . . ?
C030 C03L C03N 120.1(5) . . ?
C02Z C03N C03L 120.1(6) . . ?
C03J C03O O01A 115.4(7) . . ?
C03K C03O O01A 116.6(7) . . ?
C03K C03O C03J 122.4(7) . . ?
O01D C03P C03V 113.6(8) . . ?
O01D C03P C17 99.4(9) . . ?
C03V C03P C17 94.8(10) . . ?
O015 C03R C03M 112.2(8) . . ?
O015 C03R C03X 113.4(8) . . ?
C03X C03R C03M 121.6(9) . . ?
O018 C03T C03W 113.8(8) . . ?
C03U C03T O018 119.8(7) . . ?
C03U C03T C03W 125.8(8) . . ?

_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 -0.500 0.000 0.500 943.2 111.6 ?
2 -0.021 0.277 -0.001 21.3 0.0 ?
3 0.021 0.723 0.001 21.3 0.0 ?
4 0.221 0.563 0.742 29.8 0.0 ?
5 0.779 0.437 0.258 29.8 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.142
_oxdiff_exptl_absorpt_empirical_full_min 0.659
####################################################################### 
# 
# 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_146
_database_code_depnum_ccdc_archive 'CCDC 2064346'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-09-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H88 Co2 N2 O32 P6 Ti6'
_chemical_formula_sum            'C44 H88 Co2 N2 O32 P6 Ti6'
_chemical_formula_weight         1748.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   19.066(4)
_cell_length_b                   10.826(2)
_cell_length_c                   19.278(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.896(4)
_cell_angle_gamma                90
_cell_volume                     3970.1(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.3767
_cell_measurement_theta_min      2.3767
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30277
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.378
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7481
_reflns_number_total             8972
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0759
_refine_ls_restrained_S_all      1.076
_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)+(0.1504P)²+1.3557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9AA(H9AA), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C2AA(H2AA), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C9(H9A,H9B,H9C), C8AA(H8AA,
 H8AB,H8AC), C2(H2A,H2B,H2C), C3AA(H3AA,H3AB,H3AC), C7AA(H7AA,H7AB,H7AC)
;
_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
Co1 Co 0.34169(2) 0.73042(3) 0.27958(2) 0.06326(8) Uani 1 1 d . . . . .
Ti2 Ti 0.16472(2) 0.76545(4) 0.14270(2) 0.06418(11) Uani 1 1 d . . . . .
Ti3 Ti 0.29951(2) 0.85473(4) 0.07496(2) 0.05961(10) Uani 1 1 d . . . . .
Ti4 Ti 0.23181(2) 1.01923(4) 0.18445(2) 0.06366(11) Uani 1 1 d . . . . .
P5 P 0.39331(3) 0.95865(6) 0.20115(3) 0.06535(16) Uani 1 1 d . . . . .
P6 P 0.19287(3) 0.83158(7) 0.30032(3) 0.06969(17) Uani 1 1 d . . . . .
P7 P 0.29514(4) 0.59084(6) 0.14166(4) 0.07054(18) Uani 1 1 d . . . . .
O1 O 0.25685(7) 0.84513(13) 0.16676(7) 0.0519(3) Uani 1 1 d . . . . .
O2 O 0.26124(9) 1.02580(15) 0.08587(8) 0.0693(4) Uani 1 1 d . . . . .
O3 O 0.38702(8) 0.90823(16) 0.12716(8) 0.0675(4) Uani 1 1 d . . . . .
O4 O 0.13959(8) 0.94609(18) 0.14654(9) 0.0734(5) Uani 1 1 d . . . . .
O5 O 0.20094(9) 0.79624(19) 0.04848(8) 0.0723(5) Uani 1 1 d . . . . .
O6 O 0.21582(9) 0.60632(16) 0.14456(10) 0.0736(5) Uani 1 1 d . . . . .
O7 O 0.20626(10) 0.96306(18) 0.27743(9) 0.0740(5) Uani 1 1 d . . . . .
O8 O 0.32421(9) 0.67786(16) 0.08784(9) 0.0706(5) Uani 1 1 d . . . . .
O9 O 0.15080(9) 0.75942(18) 0.24343(9) 0.0734(5) Uani 1 1 d . . . . .
O10 O 0.33182(10) 1.04410(16) 0.21471(9) 0.0713(5) Uani 1 1 d . . . . .
O11 O 0.25775(9) 0.76490(18) 0.32849(9) 0.0747(5) Uani 1 1 d . . . . .
O12 O 0.40613(9) 0.86044(16) 0.25580(9) 0.0714(5) Uani 1 1 d . . . . .
C0AA C 0.47901(11) 0.53157(19) 0.47161(11) 0.0544(5) Uani 1 1 d . . . . .
N14 N 0.39971(10) 0.65152(18) 0.36282(10) 0.0634(5) Uani 1 1 d . . . . .
O15 O 0.33200(10) 0.8740(2) -0.00755(9) 0.0834(6) Uani 1 1 d . . . . .
O16 O 0.20384(12) 1.17308(18) 0.19453(10) 0.0897(6) Uani 1 1 d . . . . .
C1AA C 0.37010(12) 0.5725(2) 0.40638(13) 0.0664(6) Uani 1 1 d . . . . .
H1AA H 0.3220 0.5580 0.3999 0.080 Uiso 1 1 calc R . . . .
C2AA C 0.40689(12) 0.5127(2) 0.45942(11) 0.0613(6) Uani 1 1 d . . . . .
H2AA H 0.3837 0.4589 0.4877 0.074 Uiso 1 1 calc R . . . .
O19 O 0.33454(10) 0.59678(16) 0.21205(10) 0.0761(5) Uani 1 1 d . . . . .
O20 O 0.08087(9) 0.7056(2) 0.11554(11) 0.0924(7) Uani 1 1 d . . . . .
C21 C 0.50847(13) 0.6168(3) 0.42835(14) 0.0760(7) Uani 1 1 d . . . . .
H21 H 0.5559 0.6363 0.4353 0.091 Uiso 1 1 calc R . . . .
C22 C 0.46865(14) 0.6725(3) 0.37559(14) 0.0797(7) Uani 1 1 d . . . . .
H22 H 0.4905 0.7278 0.3471 0.096 Uiso 1 1 calc R . . . .
C3 C 0.1709(2) 0.7584(4) -0.01706(16) 0.1123(13) Uani 1 1 d . . . . .
H3 H 0.1232 0.7410 -0.0039 0.135 Uiso 1 1 calc R . . . .
C4 C 0.1915(3) 0.6316(5) -0.0356(2) 0.154(2) Uani 1 1 d . . . . .
H4A H 0.2398 0.6312 -0.0468 0.231 Uiso 1 1 calc GR . . . .
H4B H 0.1623 0.6039 -0.0751 0.231 Uiso 1 1 calc GR . . . .
H4C H 0.1858 0.5775 0.0030 0.231 Uiso 1 1 calc GR . . . .
C5 C 0.2707(2) 1.1273(3) 0.04000(19) 0.1152(12) Uani 1 1 d . . . . .
H5 H 0.2837 1.0907 -0.0038 0.138 Uiso 1 1 calc R . . . .
C6 C 0.1924(3) 1.2973(4) 0.2145(2) 0.1280(14) Uani 1 1 d . . . . .
H6 H 0.1924 1.3521 0.1741 0.154 Uiso 1 1 calc R . . . .
C10 C 0.3325(3) 1.2044(4) 0.0658(3) 0.1465(18) Uani 1 1 d . . . . .
H10A H 0.3171 1.2676 0.0962 0.220 Uiso 1 1 calc GR . . . .
H10B H 0.3533 1.2418 0.0270 0.220 Uiso 1 1 calc GR . . . .
H10C H 0.3666 1.1529 0.0908 0.220 Uiso 1 1 calc GR . . . .
C12 C 0.2466(3) 1.3343(5) 0.2670(3) 0.159(2) Uani 1 1 d . . . . .
H12A H 0.2390 1.2937 0.3101 0.238 Uiso 1 1 calc GR . . . .
H12B H 0.2449 1.4221 0.2734 0.238 Uiso 1 1 calc GR . . . .
H12C H 0.2919 1.3114 0.2521 0.238 Uiso 1 1 calc GR . . . .
C14 C 0.2066(4) 1.1988(5) 0.0227(2) 0.180(2) Uani 1 1 d . . . . .
H14A H 0.1684 1.1637 0.0459 0.270 Uiso 1 1 calc GR . . . .
H14B H 0.1958 1.1968 -0.0266 0.270 Uiso 1 1 calc GR . . . .
H14C H 0.2138 1.2828 0.0375 0.270 Uiso 1 1 calc GR . . . .
C17 C 0.1552(4) 0.8569(7) -0.0639(3) 0.214(3) Uani 1 1 d . . . . .
H17A H 0.1800 0.9297 -0.0477 0.321 Uiso 1 1 calc GR . . . .
H17B H 0.1056 0.8727 -0.0665 0.321 Uiso 1 1 calc GR . . . .
H17C H 0.1694 0.8352 -0.1091 0.321 Uiso 1 1 calc GR . . . .
C16 C 0.3767(7) 0.7997(12) -0.1090(4) 0.457(6) Uani 1 1 d . . . . .
H16A H 0.4076 0.7447 -0.0825 0.686 Uiso 1 1 calc GR . . . .
H16B H 0.3985 0.8250 -0.1502 0.686 Uiso 1 1 calc GR . . . .
H16C H 0.3333 0.7581 -0.1219 0.686 Uiso 1 1 calc GR . . . .
C9 C 0.1189(4) 1.2996(6) 0.2460(4) 0.244(3) Uani 1 1 d . . . . .
H9A H 0.0840 1.2666 0.2128 0.366 Uiso 1 1 calc GR . . . .
H9B H 0.1069 1.3832 0.2570 0.366 Uiso 1 1 calc GR . . . .
H9C H 0.1206 1.2505 0.2876 0.366 Uiso 1 1 calc GR . . . .
C8AA C 0.3982(5) 1.0191(10) -0.0735(5) 0.257(4) Uiso 1 1 d . . . . .
H8AA H 0.3641 1.0827 -0.0669 0.386 Uiso 1 1 calc GR . . . .
H8AB H 0.4175 1.0300 -0.1178 0.386 Uiso 1 1 calc GR . . . .
H8AC H 0.4352 1.0241 -0.0372 0.386 Uiso 1 1 calc GR . . . .
C9AA C 0.3641(3) 0.8976(5) -0.0712(3) 0.1513(18) Uiso 1 1 d . . . . .
H9AA H 0.3207 0.9218 -0.0979 0.182 Uiso 1 1 calc R . . . .
C1 C 0.0224(4) 0.6297(6) 0.1079(4) 0.171(2) Uiso 1 1 d . . . . .
H1 H 0.0034 0.6523 0.1521 0.206 Uiso 1 1 calc R . . . .
C2 C -0.0369(5) 0.6853(9) 0.0623(5) 0.224(3) Uiso 1 1 d . . . . .
H2A H -0.0753 0.6280 0.0576 0.336 Uiso 1 1 calc GR . . . .
H2B H -0.0208 0.7030 0.0172 0.336 Uiso 1 1 calc GR . . . .
H2C H -0.0523 0.7604 0.0830 0.336 Uiso 1 1 calc GR . . . .
C3AA C 0.0318(6) 0.5096(14) 0.1232(6) 0.309(6) Uiso 1 1 d . . . . .
H3AA H 0.0730 0.4798 0.1025 0.464 Uiso 1 1 calc GR . . . .
H3AB H -0.0085 0.4635 0.1053 0.464 Uiso 1 1 calc GR . . . .
H3AC H 0.0375 0.4996 0.1728 0.464 Uiso 1 1 calc GR . . . .
C7AA C 0.0427(6) 1.0367(11) 0.0975(5) 0.273(5) Uiso 1 1 d . . . . .
H7AA H 0.0623 1.1172 0.0908 0.409 Uiso 1 1 calc GR . . . .
H7AB H -0.0074 1.0433 0.0991 0.409 Uiso 1 1 calc GR . . . .
H7AC H 0.0535 0.9839 0.0596 0.409 Uiso 1 1 calc GR . . . .
C13 C 0.0713(3) 0.9869(7) 0.1598(3) 0.164(2) Uiso 1 1 d . . . . .
H13A H 0.0430 0.9184 0.1743 0.197 Uiso 1 1 calc R . . . .
H13B H 0.0736 1.0490 0.1962 0.197 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O11 1.9479(19) . ?
Co1 O12 1.9437(18) . ?
Co1 N14 2.0706(19) . ?
Co1 O19 1.9449(19) . ?
Ti2 Ti3 3.1145(7) . ?
Ti2 Ti4 3.1134(8) . ?
Ti2 O1 1.9835(14) . ?
Ti2 O4 2.016(2) . ?
Ti2 O5 2.0144(18) . ?
Ti2 O6 1.9784(19) . ?
Ti2 O9 1.9789(18) . ?
Ti2 O20 1.7708(19) . ?
Ti3 Ti4 3.1087(7) . ?
Ti3 O1 1.9999(14) . ?
Ti3 O2 2.0069(18) . ?
Ti3 O3 1.9757(16) . ?
Ti3 O5 2.0158(18) . ?
Ti3 O8 1.9834(18) . ?
Ti3 O15 1.7582(18) . ?
Ti4 O1 1.9797(15) . ?
Ti4 O2 2.0191(17) . ?
Ti4 O4 2.0195(18) . ?
Ti4 O7 1.9845(18) . ?
Ti4 O10 1.9742(19) . ?
Ti4 O16 1.764(2) . ?
P5 O3 1.5243(18) . ?
P5 O10 1.5298(19) . ?
P5 O12 1.5051(18) . ?
P6 O7 1.517(2) . ?
P6 O9 1.5287(19) . ?
P6 O11 1.5017(19) . ?
P7 O6 1.526(2) . ?
P7 O8 1.5328(19) . ?
P7 O19 1.507(2) . ?
O2 C5 1.429(4) . ?
O4 C13 1.414(7) . ?
O5 C3 1.412(4) . ?
C0AA C0AA 1.479(4) 3_666 ?
C0AA C2AA 1.394(3) . ?
C0AA C21 1.388(3) . ?
N14 C1AA 1.349(3) . ?
N14 C22 1.340(3) . ?
O15 C9AA 1.430(6) . ?
O16 C6 1.420(4) . ?
C1AA C2AA 1.363(3) . ?
O20 C1 1.385(7) . ?
C21 C22 1.367(4) . ?
C3 C4 1.478(7) . ?
C3 C17 1.416(7) . ?
C5 C10 1.500(7) . ?
C5 C14 1.466(7) . ?
C6 C12 1.452(7) . ?
C6 C9 1.565(9) . ?
C16 C9AA 1.318(12) . ?
C8AA C9AA 1.470(12) . ?
C1 C2 1.510(10) . ?
C1 C3AA 1.343(15) . ?
C7AA C13 1.394(11) . ?

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
O11 Co1 N14 96.73(8) . . ?
O12 Co1 O11 121.92(8) . . ?
O12 Co1 N14 99.70(7) . . ?
O12 Co1 O19 113.43(8) . . ?
O19 Co1 O11 116.36(8) . . ?
O19 Co1 N14 102.79(8) . . ?
Ti4 Ti2 Ti3 59.887(15) . . ?
O1 Ti2 Ti3 38.76(4) . . ?
O1 Ti2 Ti4 38.18(4) . . ?
O1 Ti2 O4 77.20(6) . . ?
O1 Ti2 O5 77.67(6) . . ?
O4 Ti2 Ti3 85.37(5) . . ?
O4 Ti2 Ti4 39.55(5) . . ?
O5 Ti2 Ti3 39.41(5) . . ?
O5 Ti2 Ti4 85.82(6) . . ?
O5 Ti2 O4 88.25(8) . . ?
O6 Ti2 Ti3 81.86(6) . . ?
O6 Ti2 Ti4 124.79(6) . . ?
O6 Ti2 O1 86.98(7) . . ?
O6 Ti2 O4 164.16(7) . . ?
O6 Ti2 O5 87.82(8) . . ?
O6 Ti2 O9 92.99(8) . . ?
O9 Ti2 Ti3 126.24(5) . . ?
O9 Ti2 Ti4 81.69(6) . . ?
O9 Ti2 O1 87.74(7) . . ?
O9 Ti2 O4 87.01(8) . . ?
O9 Ti2 O5 165.33(7) . . ?
O20 Ti2 Ti3 138.05(7) . . ?
O20 Ti2 Ti4 138.25(8) . . ?
O20 Ti2 O1 174.64(9) . . ?
O20 Ti2 O4 98.84(9) . . ?
O20 Ti2 O5 98.74(9) . . ?
O20 Ti2 O6 96.91(10) . . ?
O20 Ti2 O9 95.71(9) . . ?
Ti4 Ti3 Ti2 60.038(17) . . ?
O1 Ti3 Ti2 38.38(4) . . ?
O1 Ti3 Ti4 38.40(4) . . ?
O1 Ti3 O2 77.44(6) . . ?
O1 Ti3 O5 77.27(6) . . ?
O2 Ti3 Ti2 85.77(5) . . ?
O2 Ti3 Ti4 39.60(5) . . ?
O2 Ti3 O5 88.69(8) . . ?
O3 Ti3 Ti2 124.73(5) . . ?
O3 Ti3 Ti4 82.04(5) . . ?
O3 Ti3 O1 86.83(6) . . ?
O3 Ti3 O2 88.66(7) . . ?
O3 Ti3 O5 164.07(7) . . ?
O3 Ti3 O8 91.96(7) . . ?
O5 Ti3 Ti2 39.38(5) . . ?
O5 Ti3 Ti4 85.92(5) . . ?
O8 Ti3 Ti2 81.00(5) . . ?
O8 Ti3 Ti4 125.04(5) . . ?
O8 Ti3 O1 86.93(6) . . ?
O8 Ti3 O2 164.31(7) . . ?
O8 Ti3 O5 86.44(8) . . ?
O15 Ti3 Ti2 140.14(7) . . ?
O15 Ti3 Ti4 137.25(8) . . ?
O15 Ti3 O1 174.98(8) . . ?
O15 Ti3 O2 97.94(9) . . ?
O15 Ti3 O3 95.09(8) . . ?
O15 Ti3 O5 100.83(8) . . ?
O15 Ti3 O8 97.62(9) . . ?
Ti3 Ti4 Ti2 60.074(16) . . ?
O1 Ti4 Ti2 38.27(4) . . ?
O1 Ti4 Ti3 38.87(4) . . ?
O1 Ti4 O2 77.62(6) . . ?
O1 Ti4 O4 77.21(7) . . ?
O1 Ti4 O7 86.60(7) . . ?
O2 Ti4 Ti2 85.60(5) . . ?
O2 Ti4 Ti3 39.31(5) . . ?
O2 Ti4 O4 87.94(7) . . ?
O4 Ti4 Ti2 39.47(5) . . ?
O4 Ti4 Ti3 85.47(5) . . ?
O7 Ti4 Ti2 80.87(6) . . ?
O7 Ti4 Ti3 125.20(6) . . ?
O7 Ti4 O2 164.13(8) . . ?
O7 Ti4 O4 86.88(7) . . ?
O10 Ti4 Ti2 124.63(5) . . ?
O10 Ti4 Ti3 80.88(5) . . ?
O10 Ti4 O1 86.64(7) . . ?
O10 Ti4 O2 87.06(7) . . ?
O10 Ti4 O4 163.77(8) . . ?
O10 Ti4 O7 93.81(7) . . ?
O16 Ti4 Ti2 137.72(8) . . ?
O16 Ti4 Ti3 139.33(7) . . ?
O16 Ti4 O1 175.15(8) . . ?
O16 Ti4 O2 100.13(8) . . ?
O16 Ti4 O4 98.50(9) . . ?
O16 Ti4 O7 95.47(9) . . ?
O16 Ti4 O10 97.58(9) . . ?
O3 P5 O10 111.34(10) . . ?
O12 P5 O3 113.63(11) . . ?
O12 P5 O10 113.42(10) . . ?
O7 P6 O9 111.18(10) . . ?
O11 P6 O7 113.92(11) . . ?
O11 P6 O9 113.13(11) . . ?
O6 P7 O8 111.23(10) . . ?
O19 P7 O6 113.38(11) . . ?
O19 P7 O8 113.72(11) . . ?
Ti2 O1 Ti3 102.86(6) . . ?
Ti4 O1 Ti2 103.55(6) . . ?
Ti4 O1 Ti3 102.73(6) . . ?
Ti3 O2 Ti4 101.09(7) . . ?
C5 O2 Ti3 125.62(19) . . ?
C5 O2 Ti4 131.62(19) . . ?
P5 O3 Ti3 126.27(10) . . ?
Ti2 O4 Ti4 100.98(7) . . ?
C13 O4 Ti2 122.3(3) . . ?
C13 O4 Ti4 127.0(3) . . ?
Ti2 O5 Ti3 101.21(7) . . ?
C3 O5 Ti2 128.0(2) . . ?
C3 O5 Ti3 129.2(2) . . ?
P7 O6 Ti2 125.65(11) . . ?
P6 O7 Ti4 127.36(11) . . ?
P7 O8 Ti3 125.76(10) . . ?
P6 O9 Ti2 126.04(11) . . ?
P5 O10 Ti4 127.09(11) . . ?
P6 O11 Co1 126.94(11) . . ?
P5 O12 Co1 126.97(10) . . ?
C2AA C0AA C0AA 122.4(2) . 3_666 ?
C21 C0AA C0AA 122.1(2) . 3_666 ?
C21 C0AA C2AA 115.53(19) . . ?
C1AA N14 Co1 121.32(15) . . ?
C22 N14 Co1 122.56(16) . . ?
C22 N14 C1AA 116.1(2) . . ?
C9AA O15 Ti3 174.0(3) . . ?
C6 O16 Ti4 167.8(2) . . ?
N14 C1AA C2AA 123.5(2) . . ?
C1AA C2AA C0AA 120.5(2) . . ?
P7 O19 Co1 129.97(11) . . ?
C1 O20 Ti2 162.3(3) . . ?
C22 C21 C0AA 120.9(2) . . ?
N14 C22 C21 123.4(2) . . ?
O5 C3 C4 112.8(3) . . ?
O5 C3 C17 114.0(4) . . ?
C17 C3 C4 126.4(4) . . ?
O2 C5 C10 110.6(3) . . ?
O2 C5 C14 114.1(4) . . ?
C14 C5 C10 113.9(4) . . ?
O16 C6 C12 109.5(4) . . ?
O16 C6 C9 106.2(4) . . ?
C12 C6 C9 109.9(5) . . ?
O15 C9AA C8AA 113.6(5) . . ?
C16 C9AA O15 115.8(6) . . ?
C16 C9AA C8AA 127.3(8) . . ?
O20 C1 C2 113.0(6) . . ?
C3AA C1 O20 117.2(7) . . ?
C3AA C1 C2 126.7(8) . . ?
C7AA C13 O4 106.0(6) . . ?

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

data_ptc-143-Cu
_database_code_depnum_ccdc_archive 'CCDC 2064342'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2019-11-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C184 H252 Co4 Cu N8 O64 P12 Ti12'
_chemical_formula_sum            'C184 H252 Co4 Cu N8 O64 P12 Ti12'
_chemical_formula_weight         4845.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   15.1743(6)
_cell_length_b                   20.0009(7)
_cell_length_c                   20.3517(7)
_cell_angle_alpha                90.700(3)
_cell_angle_beta                 96.872(3)
_cell_angle_gamma                107.437(3)
_cell_volume                     5843.0(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10528
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.1720
_cell_measurement_theta_min      2.2060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2505
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_av_unetI/netI     0.1692
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47430
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.331
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50   10.00    --  -28.00  45.00 180.00  360
  2  ω   -118.00  22.00   0.50   10.00    --  -28.00  45.00  90.00  280
  3  ω   -118.00 -38.00   0.50   10.00    --  -28.00  45.00   0.00  160
  4  ω   -118.00 -18.00   0.50   10.00    --  -28.00  45.00   0.00  200
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0363253000
_diffrn_orient_matrix_UB_12      -0.0016342000
_diffrn_orient_matrix_UB_13      -0.0182926000
_diffrn_orient_matrix_UB_21      0.0263724000
_diffrn_orient_matrix_UB_22      -0.0053995000
_diffrn_orient_matrix_UB_23      0.0295381000
_diffrn_orient_matrix_UB_31      -0.0206459000
_diffrn_orient_matrix_UB_32      -0.0367895000
_diffrn_orient_matrix_UB_33      -0.0053274000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10930
_reflns_number_total             20069
_reflns_odcompleteness_completeness 97.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1320
_refine_ls_number_reflns         20069
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.0967
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.169
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1534P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2381
_refine_ls_wR_factor_ref         0.2825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C02A-C20
 1.5 with sigma of 0.02
 C3-C8
 1.5 with sigma of 0.02
 C03U-C02X
 1.5 with sigma of 0.02
 C5-C9
 1.5 with sigma of 0.02
 O01B-C5
 1.5 with sigma of 0.02
 C5-C0AB
 1.6 with sigma of 0.02
 C5-C0AA
 1.6 with sigma of 0.02
 H9B-H0AD
 1.85 with sigma of 0.02
 HN-H0AB
 1.85 with sigma of 0.02
 HO-H0AG
 1.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C03U) \\sim Ueq, Uanis(C03P)
\\sim Ueq, Uanis(C03F) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C0AA) \\sim Ueq, Uanis(C0AB) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C03N)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C02A) \\sim Ueq, Uanis(C20) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H5B)=Sof(C0AB)=Sof(H0AE)=Sof(H0AF)=Sof(H0AG)=1-FVAR(1)
 Sof(H5A)=Sof(C0AA)=Sof(H0AB)=Sof(H0AC)=Sof(H0AD)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C02A(H02A), C02C(H02C), C02G(H02G), C02J(H02J), C02U(H02W), C02X(H02),
 C032(H032), C03G(H03U), C03I(H03Y), C03Q(H6AA), C3(H3), C5(H5A), C5(H5B)
5.b Aromatic/amide H refined with riding coordinates:
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C022(H022), C023(H023),
 C024(H024), C026(H026), C027(H027), C028(H028), C02B(H02B), C02D(H02D),
 C02E(H02E), C02F(H02F), C02H(H02H), C02L(H02L), C02M(H02M), C02N(H02N),
 C02P(H02P), C02Q(H02Q), C02S(H02U), C02T(H02V), C02W(H02Z), C02Z(H0AA),
 C033(H033), C037(H037), C038(H038), C039(H039), C03B(H03J), C03E(H03Q)
5.c Idealised Me refined as rotating group:
 C02O(H02I,H02K,H02O), C02R(H02R,H02S,H02T), C02V(H02X,H02Y,H), C031(H03A,H03B,
 H03C), C035(H03D,H03E,H03F), C03A(H03G,H03H,H03I), C03C(H03K,H03L,H03M),
 C03D(H03N,H03O,H03P), C03F(H03R,H03S,H03T), C03H(H03V,H03W,H03X), C03J(H03Z,HA,
 HB), C03K(H03,HC,HD), C03L(H1AA,HE,HF), C03M(H2AA,HG,HH), C03N(H3AA,HI,HJ),
 C03O(H4AA,HK,HL), C03P(H5AA,HM,HN), C03U(H7AA,HO,HP), C2(H2A,H2B,H2C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C0AA(H0AB,
 H0AC,H0AD), C0AB(H0AE,H0AF,H0AG)
;
_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
Co01 Co 0.21628(4) 0.48450(2) 0.37686(2) 0.03215(14) Uani 1 1 d . . . . .
Co02 Co 0.28914(3) 0.12731(2) 0.95447(2) 0.02982(13) Uani 1 1 d . . . . .
Cu03 Cu 0.0000 0.0000 0.5000 0.0584(3) Uani 1 2 d S T P . .
Ti04 Ti 0.38658(5) 0.14292(3) 1.14696(3) 0.03460(19) Uani 1 1 d . . . . .
Ti05 Ti 0.43203(5) 0.28850(3) 1.08767(3) 0.03413(19) Uani 1 1 d . . . . .
Ti06 Ti 0.23192(5) 0.21525(3) 1.11920(3) 0.03232(18) Uani 1 1 d . . . . .
Ti07 Ti 0.32531(5) 0.63870(3) 0.25907(3) 0.0363(2) Uani 1 1 d . . . . .
Ti08 Ti 0.16558(5) 0.66278(3) 0.32927(3) 0.0381(2) Uani 1 1 d . . . . .
Ti09 Ti 0.36122(6) 0.68475(4) 0.40835(3) 0.0450(2) Uani 1 1 d . . . . .
P00A P 0.19276(7) 0.05717(4) 1.07071(4) 0.0296(2) Uani 1 1 d . . . . .
P00B P 0.13195(7) 0.52324(4) 0.24373(4) 0.0309(3) Uani 1 1 d . . . . .
P00C P 0.26326(7) 0.27353(4) 0.97898(5) 0.0307(3) Uani 1 1 d . . . . .
P00D P 0.49080(7) 0.16811(5) 1.02088(5) 0.0354(3) Uani 1 1 d . . . . .
P00E P 0.41970(8) 0.55667(5) 0.36045(5) 0.0382(3) Uani 1 1 d . . . . .
P00F P 0.18412(8) 0.59633(5) 0.46729(5) 0.0385(3) Uani 1 1 d . . . . .
O00G O 0.20176(17) 0.05568(10) 0.99808(11) 0.0300(7) Uani 1 1 d . . . . .
O00H O 0.14002(16) 0.46699(11) 0.29124(11) 0.0318(7) Uani 1 1 d . . . . .
O00I O 0.17529(18) 0.51992(11) 0.45403(10) 0.0354(7) Uani 1 1 d . . . . .
O00J O 0.28354(17) 0.06012(11) 1.11500(11) 0.0330(7) Uani 1 1 d . . . . .
O00K O 0.34522(19) 0.49094(12) 0.37524(11) 0.0389(8) Uani 1 1 d . . . . .
O00L O 0.25938(17) 0.21193(10) 0.93324(11) 0.0305(7) Uani 1 1 d . . . . .
O00M O 0.20116(17) 0.25361(11) 1.03447(11) 0.0321(7) Uani 1 1 d . . . . .
O00N O 0.29280(17) 0.17364(11) 1.19364(11) 0.0341(7) Uani 1 1 d . . . . .
O00O O 0.41992(17) 0.13730(11) 0.96088(11) 0.0364(7) Uani 1 1 d . . . . .
O00P O 0.50481(16) 0.24633(11) 1.03483(11) 0.0340(7) Uani 1 1 d . . . . .
O00Q O 0.33553(17) 0.30434(11) 1.14008(11) 0.0347(7) Uani 1 1 d . . . . .
O00R O 0.09321(17) 0.57748(11) 0.27504(11) 0.0335(7) Uani 1 1 d . . . . .
O00S O 0.15779(17) 0.11747(10) 1.09125(11) 0.0316(7) Uani 1 1 d . . . . .
O00T O 0.37610(18) 0.66630(12) 0.18731(11) 0.0418(8) Uani 1 1 d . . . . .
O00U O 0.36240(16) 0.31322(11) 1.00855(11) 0.0330(7) Uani 1 1 d . . . . .
O00V O 0.14194(17) 0.23483(12) 1.15414(12) 0.0406(7) Uani 1 1 d . . . . .
O00W O 0.40260(18) 0.57926(12) 0.28928(11) 0.0364(7) Uani 1 1 d . . . . .
O00X O 0.51403(18) 0.37324(12) 1.09933(13) 0.0436(8) Uani 1 1 d . . . . .
O00Y O 0.43412(18) 0.10171(12) 1.21203(12) 0.0432(8) Uani 1 1 d . . . . .
O00Z O 0.33614(16) 0.19632(11) 1.07900(10) 0.0291(6) Uani 1 1 d . . . . .
O010 O 0.47354(17) 0.23947(12) 1.16587(12) 0.0380(8) Uani 1 1 d . . . . .
O011 O 0.46630(16) 0.12797(11) 1.08288(11) 0.0365(7) Uani 1 1 d . . . . .
O012 O 0.12743(18) 0.62448(11) 0.41397(11) 0.0352(7) Uani 1 1 d . . . . .
O013 O 0.22286(16) 0.55932(11) 0.21667(11) 0.0316(7) Uani 1 1 d . . . . .
O014 O 0.43048(19) 0.61759(13) 0.41125(12) 0.0425(8) Uani 1 1 d . . . . .
O015 O 0.23327(18) 0.69408(11) 0.25190(11) 0.0401(7) Uani 1 1 d . . . . .
O016 O 0.4088(2) 0.71560(14) 0.32336(12) 0.0503(9) Uani 1 1 d . . . . .
O017 O 0.07788(18) 0.70366(12) 0.31763(13) 0.0480(8) Uani 1 1 d . . . . .
O018 O 0.28557(19) 0.64321(13) 0.47683(12) 0.0433(8) Uani 1 1 d . . . . .
N019 N 0.1783(2) 0.38403(14) 0.41173(14) 0.0369(9) Uani 1 1 d . . . . .
O01A O 0.26720(18) 0.61857(11) 0.34295(11) 0.0357(7) Uani 1 1 d . . . . .
O01B O 0.26648(19) 0.73712(11) 0.38414(12) 0.0454(8) Uani 1 1 d D . . . .
N01C N 0.2386(2) 0.08305(14) 0.85914(13) 0.0377(9) Uani 1 1 d . . . . .
O01D O 0.4443(2) 0.74508(15) 0.46408(14) 0.0627(11) Uani 1 1 d . . . . .
C01E C 0.1123(3) -0.02398(16) 1.08693(17) 0.0332(10) Uani 1 1 d . . . . .
C01F C 0.2206(3) 0.33078(16) 0.92573(18) 0.0336(10) Uani 1 1 d . . . . .
C01G C 0.5282(3) 0.5381(2) 0.36675(17) 0.0411(12) Uani 1 1 d . . . . .
C01H C 0.0495(2) 0.48024(16) 0.17330(17) 0.0333(10) Uani 1 1 d . . . . .
N01I N -0.0121(3) 0.05564(17) 0.42209(14) 0.0631(15) Uani 1 1 d . . . . .
C01J C -0.0149(3) -0.12738(18) 1.0503(2) 0.0408(11) Uani 1 1 d . . . . .
H01J H -0.0594 -0.1536 1.0168 0.049 Uiso 1 1 calc R . . . .
C01K C 0.2520(3) 0.34264(19) 0.86457(19) 0.0490(12) Uani 1 1 d . . . . .
H01K H 0.2961 0.3225 0.8529 0.059 Uiso 1 1 calc R . . . .
C01L C 0.6790(3) 0.21382(19) 1.0164(2) 0.0513(12) Uani 1 1 d . . . . .
H01L H 0.6771 0.2567 1.0332 0.062 Uiso 1 1 calc R . . . .
C01M C 0.1518(3) 0.35964(18) 0.9421(2) 0.0462(12) Uani 1 1 d . . . . .
H01M H 0.1297 0.3510 0.9829 0.055 Uiso 1 1 calc R . . . .
C01N C 0.0831(3) 0.5461(2) 0.57039(18) 0.0462(12) Uani 1 1 d . . . . .
H01N H 0.0693 0.5025 0.5484 0.055 Uiso 1 1 calc R . . . .
C01O C 0.6909(3) 0.5031(2) 0.3798(2) 0.0635(16) Uani 1 1 d . . . . .
H01O H 0.7453 0.4904 0.3844 0.076 Uiso 1 1 calc R . . . .
C01P C 0.0443(3) -0.06293(16) 1.03806(18) 0.0364(11) Uani 1 1 d . . . . .
H01P H 0.0385 -0.0453 0.9962 0.044 Uiso 1 1 calc R . . . .
C01Q C 0.0452(3) 0.55109(19) 0.62845(17) 0.0445(12) Uani 1 1 d . . . . .
H01Q H 0.0063 0.5117 0.6454 0.053 Uiso 1 1 calc R . . . .
C01R C 0.0778(3) 0.47547(19) 0.11215(18) 0.0490(13) Uani 1 1 d . . . . .
H01R H 0.1400 0.4956 0.1067 0.059 Uiso 1 1 calc R . . . .
C01S C 0.2908(3) 0.09324(18) 0.81053(16) 0.0414(12) Uani 1 1 d . . . . .
H01S H 0.3551 0.1113 0.8212 0.050 Uiso 1 1 calc R . . . .
N01T N 0.0836(3) 0.08454(15) 0.55008(14) 0.0552(13) Uani 1 1 d . . . . .
C01U C 0.5992(3) 0.15959(17) 1.0032(2) 0.0403(11) Uani 1 1 d . . . . .
C01V C -0.1071(3) 0.41585(19) 0.1279(2) 0.0571(14) Uani 1 1 d . . . . .
H01V H -0.1692 0.3959 0.1337 0.068 Uiso 1 1 calc R . . . .
C01W C 0.1104(3) 0.3631(2) 0.4479(2) 0.0654(15) Uani 1 1 d . . . . .
H01W H 0.0838 0.3962 0.4618 0.079 Uiso 1 1 calc R . . . .
C01X C 0.1478(3) 0.0558(2) 0.84330(17) 0.0506(14) Uani 1 1 d . . . . .
H01X H 0.1106 0.0473 0.8773 0.061 Uiso 1 1 calc R . . . .
C01Y C 0.2182(4) 0.3844(2) 0.8205(2) 0.0814(17) Uani 1 1 d . . . . .
H01Y H 0.2413 0.3940 0.7802 0.098 Uiso 1 1 calc R . . . .
C01Z C 0.5641(3) 0.5237(2) 0.3118(2) 0.0550(13) Uani 1 1 d . . . . .
H01Z H 0.5324 0.5253 0.2700 0.066 Uiso 1 1 calc R . . . .
C020 C 0.6460(3) 0.5070(2) 0.3168(2) 0.0656(16) Uani 1 1 d . . . . .
H020 H 0.6708 0.4984 0.2791 0.079 Uiso 1 1 calc R . . . .
C021 C 0.1190(4) 0.2469(2) 0.45063(18) 0.0566(16) Uani 1 1 d . . . . .
C022 C 0.7633(3) 0.2052(2) 1.0048(3) 0.0707(17) Uani 1 1 d . . . . .
H022 H 0.8178 0.2425 1.0138 0.085 Uiso 1 1 calc R . . . .
C023 C -0.0418(3) 0.45181(18) 0.1803(2) 0.0457(12) Uani 1 1 d . . . . .
H023 H -0.0613 0.4565 0.2212 0.055 Uiso 1 1 calc R . . . .
C024 C 0.0139(3) 0.4406(2) 0.0580(2) 0.0672(14) Uani 1 1 d . . . . .
H024 H 0.0328 0.4378 0.0165 0.081 Uiso 1 1 calc R . . . .
C025 C 0.1411(3) 0.60467(19) 0.54434(17) 0.0409(11) Uani 1 1 d . . . . .
C026 C 0.1691(3) 0.2001(2) 0.58005(19) 0.0536(15) Uani 1 1 d . . . . .
H026 H 0.1976 0.2478 0.5767 0.064 Uiso 1 1 calc R . . . .
C027 C 0.2538(3) 0.07819(19) 0.7436(2) 0.0527(14) Uani 1 1 d . . . . .
H027 H 0.2924 0.0858 0.7104 0.063 Uiso 1 1 calc R . . . .
C028 C 0.1743(3) 0.16316(19) 0.63292(19) 0.0496(14) Uani 1 1 d . . . . .
H028 H 0.2047 0.1811 0.6747 0.060 Uiso 1 1 calc R . . . .
C029 C 0.1598(3) 0.05214(19) 0.72877(17) 0.0485(14) Uani 1 1 d . . . . .
C02A C 0.4749(4) 0.0555(2) 1.2467(3) 0.0918(19) Uani 1 1 d D U . . .
H02A H 0.5126 0.0809 1.2870 0.110 Uiso 1 1 calc R . . . .
C02B C 0.0674(3) 0.6169(2) 0.6601(2) 0.0579(14) Uani 1 1 d . . . . .
H02B H 0.0419 0.6219 0.6985 0.069 Uiso 1 1 calc R . . . .
C02C C 0.2591(3) 0.1469(3) 1.25477(17) 0.0641(17) Uani 1 1 d . . . . .
H02C H 0.2696 0.1010 1.2522 0.077 Uiso 1 1 calc R . . . .
C02D C 0.5772(3) 0.5351(3) 0.4289(2) 0.0686(17) Uani 1 1 d . . . . .
H02D H 0.5540 0.5453 0.4668 0.082 Uiso 1 1 calc R . . . .
C02E C 0.1162(3) 0.4008(2) 0.8986(2) 0.0597(13) Uani 1 1 d . . . . .
H02E H 0.0715 0.4205 0.9099 0.072 Uiso 1 1 calc R . . . .
C02F C 0.0754(3) 0.2952(2) 0.4670(2) 0.0677(16) Uani 1 1 d . . . . .
H02F H 0.0241 0.2824 0.4902 0.081 Uiso 1 1 calc R . . . .
C02G C 0.4063(3) 0.6803(2) 0.12452(18) 0.0597(14) Uani 1 1 d . . . . .
H02G H 0.4028 0.7271 0.1135 0.072 Uiso 1 1 calc R . . . .
C02H C 0.1263(3) 0.6747(2) 0.6359(2) 0.0684(16) Uani 1 1 d . . . . .
H02H H 0.1431 0.7179 0.6593 0.082 Uiso 1 1 calc R . . . .
C02I C 0.1251(3) 0.09069(19) 0.61516(17) 0.0495(15) Uani 1 1 d . . . . .
C02J C 0.3394(3) 0.37260(18) 1.1701(2) 0.0458(12) Uani 1 1 d . . . . .
H02J H 0.4043 0.4025 1.1738 0.055 Uiso 1 1 calc R . . . .
C02K C 0.1116(4) 0.1521(2) 0.52978(18) 0.0555(16) Uani 1 1 d . . . . .
C02L C 0.1606(3) 0.6693(2) 0.5775(2) 0.0605(15) Uani 1 1 d . . . . .
H02L H 0.1972 0.7093 0.5600 0.073 Uiso 1 1 calc R . . . .
C02M C 0.6004(3) 0.0967(2) 0.9764(3) 0.0697(17) Uani 1 1 d . . . . .
H02M H 0.5457 0.0600 0.9655 0.084 Uiso 1 1 calc R . . . .
C02N C 0.1170(4) -0.0501(2) 1.1489(2) 0.0702(18) Uani 1 1 d . . . . .
H02N H 0.1600 -0.0234 1.1829 0.084 Uiso 1 1 calc R . . . .
C02O C 0.5610(3) 0.3273(2) 1.2528(2) 0.0645(17) Uani 1 1 d . . . . .
H02I H 0.5775 0.3657 1.2242 0.097 Uiso 1 1 calc GR . . . .
H02K H 0.6074 0.3352 1.2909 0.097 Uiso 1 1 calc GR . . . .
H02O H 0.5017 0.3238 1.2668 0.097 Uiso 1 1 calc GR . . . .
C02P C -0.0776(3) 0.4106(2) 0.0676(2) 0.0665(15) Uani 1 1 d . . . . .
H02P H -0.1203 0.3862 0.0323 0.080 Uiso 1 1 calc R . . . .
C02Q C 0.1491(4) 0.4118(2) 0.8379(3) 0.0862(18) Uani 1 1 d . . . . .
H02Q H 0.1245 0.4382 0.8077 0.103 Uiso 1 1 calc R . . . .
C02R C 0.2829(3) 0.40671(18) 1.1262(2) 0.0581(14) Uani 1 1 d . . . . .
H02R H 0.3020 0.4090 1.0828 0.087 Uiso 1 1 calc GR . . . .
H02S H 0.2917 0.4533 1.1438 0.087 Uiso 1 1 calc GR . . . .
H02T H 0.2183 0.3800 1.1235 0.087 Uiso 1 1 calc GR . . . .
C02S C 0.7666(3) 0.1432(3) 0.9805(3) 0.095(2) Uani 1 1 d . . . . .
H02U H 0.8234 0.1373 0.9738 0.114 Uiso 1 1 calc R . . . .
C02T C 0.1062(4) 0.0396(2) 0.78039(19) 0.0625(17) Uani 1 1 d . . . . .
H02V H 0.0419 0.0202 0.7717 0.075 Uiso 1 1 calc R . . . .
C02U C 0.5553(3) 0.2589(2) 1.2152(2) 0.0581(15) Uani 1 1 d . . . . .
H02W H 0.5480 0.2219 1.2471 0.070 Uiso 1 1 calc R . . . .
C02V C 0.3319(4) 0.1802(3) 1.3122(2) 0.076(2) Uani 1 1 d . . . . .
H02X H 0.3869 0.1667 1.3088 0.114 Uiso 1 1 calc GR . . . .
H02Y H 0.3084 0.1648 1.3530 0.114 Uiso 1 1 calc GR . . . .
H H 0.3470 0.2303 1.3115 0.114 Uiso 1 1 calc GR . . . .
C02W C 0.2235(4) 0.3391(2) 0.3996(2) 0.0770(16) Uani 1 1 d . . . . .
H02Z H 0.2772 0.3545 0.3792 0.092 Uiso 1 1 calc R . . . .
C02X C 0.5012(4) 0.7665(2) 0.3148(2) 0.086(2) Uani 1 1 d D . . . .
H02 H 0.5182 0.7855 0.3607 0.104 Uiso 1 1 calc R . . . .
C02Y C 0.0852(4) 0.17150(19) 0.46651(18) 0.0550(16) Uani 1 1 d . . . . .
C02Z C -0.0075(3) -0.1524(2) 1.1123(2) 0.0694(17) Uani 1 1 d . . . . .
H0AA H -0.0480 -0.1953 1.1216 0.083 Uiso 1 1 calc R . . . .
C030 C 0.1131(3) 0.0358(2) 0.65809(18) 0.0538(16) Uani 1 1 d . . . . .
C031 C 0.3139(3) 0.3623(2) 1.2388(2) 0.0634(15) Uani 1 1 d . . . . .
H03A H 0.2508 0.3325 1.2369 0.095 Uiso 1 1 calc GR . . . .
H03B H 0.3196 0.4069 1.2598 0.095 Uiso 1 1 calc GR . . . .
H03C H 0.3548 0.3408 1.2639 0.095 Uiso 1 1 calc GR . . . .
C032 C 0.2090(4) 0.7335(2) 0.1970(2) 0.0722(17) Uani 1 1 d . . . . .
H032 H 0.2599 0.7340 0.1714 0.087 Uiso 1 1 calc R . . . .
C033 C 0.6554(3) 0.5181(3) 0.4354(2) 0.0753(18) Uani 1 1 d . . . . .
H033 H 0.6862 0.5162 0.4773 0.090 Uiso 1 1 calc R . . . .
C034 C 0.0223(4) 0.1272(2) 0.41791(19) 0.083(2) Uani 1 1 d . . . . .
C035 C 0.0461(3) 0.2888(2) 1.2061(3) 0.0946(19) Uani 1 1 d . . . . .
H03D H 0.0725 0.2744 1.2467 0.142 Uiso 1 1 calc GR . . . .
H03E H -0.0178 0.2854 1.2086 0.142 Uiso 1 1 calc GR . . . .
H03F H 0.0804 0.3364 1.1992 0.142 Uiso 1 1 calc GR . . . .
C036 C 0.0647(4) -0.0334(2) 0.63863(17) 0.070(2) Uani 1 1 d . . . . .
C037 C 0.6875(3) 0.0898(2) 0.9659(3) 0.104(2) Uani 1 1 d . . . . .
H037 H 0.6903 0.0473 0.9485 0.125 Uiso 1 1 calc R . . . .
C038 C 0.1929(4) 0.2697(2) 0.4164(2) 0.1002(17) Uani 1 1 d . . . . .
H038 H 0.2234 0.2385 0.4041 0.120 Uiso 1 1 calc R . . . .
C039 C -0.0081(5) 0.1479(2) 0.3542(2) 0.113(3) Uani 1 1 d . . . . .
H039 H 0.0073 0.1934 0.3399 0.136 Uiso 1 1 calc R . . . .
C03A C 0.6404(3) 0.2642(3) 1.1848(2) 0.0742(18) Uani 1 1 d . . . . .
H03G H 0.6372 0.2189 1.1666 0.111 Uiso 1 1 calc GR . . . .
H03H H 0.6938 0.2803 1.2178 0.111 Uiso 1 1 calc GR . . . .
H03I H 0.6454 0.2967 1.1501 0.111 Uiso 1 1 calc GR . . . .
C03B C -0.0622(5) 0.0908(2) 0.3191(2) 0.093(2) Uani 1 1 d . . . . .
H03J H -0.0921 0.0885 0.2761 0.112 Uiso 1 1 calc R . . . .
C03C C 0.5772(4) 0.7344(3) 0.3131(3) 0.089(2) Uani 1 1 d . . . . .
H03K H 0.5883 0.7148 0.3550 0.133 Uiso 1 1 calc GR . . . .
H03L H 0.6329 0.7696 0.3047 0.133 Uiso 1 1 calc GR . . . .
H03M H 0.5596 0.6980 0.2786 0.133 Uiso 1 1 calc GR . . . .
C03D C 0.1337(3) 0.6913(2) 0.1516(2) 0.0835(18) Uani 1 1 d . . . . .
H03N H 0.1488 0.6507 0.1368 0.125 Uiso 1 1 calc GR . . . .
H03O H 0.1230 0.7179 0.1142 0.125 Uiso 1 1 calc GR . . . .
H03P H 0.0786 0.6766 0.1731 0.125 Uiso 1 1 calc GR . . . .
C03E C 0.0611(4) -0.1132(3) 1.1615(3) 0.098(2) Uani 1 1 d . . . . .
H03Q H 0.0681 -0.1309 1.2032 0.118 Uiso 1 1 calc R . . . .
C03F C -0.0749(4) 0.6514(3) 0.3487(3) 0.1137(19) Uani 1 1 d . U . . .
H03R H -0.0947 0.6097 0.3200 0.171 Uiso 1 1 calc GR . . . .
H03S H -0.1281 0.6653 0.3567 0.171 Uiso 1 1 calc GR . . . .
H03T H -0.0439 0.6422 0.3900 0.171 Uiso 1 1 calc GR . . . .
C03G C 0.0512(4) 0.2436(3) 1.1515(4) 0.151(2) Uani 1 1 d . . . . .
H03U H 0.0475 0.2719 1.1128 0.181 Uiso 1 1 calc R . . . .
C03H C 0.5074(4) 0.6820(4) 0.1277(3) 0.131(3) Uani 1 1 d . . . . .
H03V H 0.5448 0.7165 0.1611 0.197 Uiso 1 1 calc GR . . . .
H03W H 0.5285 0.6940 0.0855 0.197 Uiso 1 1 calc GR . . . .
H03X H 0.5129 0.6367 0.1384 0.197 Uiso 1 1 calc GR . . . .
C03I C 0.5671(3) 0.4395(2) 1.0792(4) 0.102(3) Uani 1 1 d . . . . .
H03Y H 0.5512 0.4346 1.0309 0.123 Uiso 1 1 calc R . . . .
C03J C 0.3411(5) 0.6294(3) 0.0748(2) 0.100(3) Uani 1 1 d . . . . .
H03Z H 0.3414 0.5828 0.0852 0.150 Uiso 1 1 calc GR . . . .
HA H 0.3601 0.6393 0.0317 0.150 Uiso 1 1 calc GR . . . .
HB H 0.2795 0.6330 0.0750 0.150 Uiso 1 1 calc GR . . . .
C03K C 0.6619(4) 0.4467(3) 1.0870(4) 0.140(3) Uani 1 1 d . . . . .
H03 H 0.6825 0.4418 1.1327 0.210 Uiso 1 1 calc GR . . . .
HC H 0.6956 0.4921 1.0738 0.210 Uiso 1 1 calc GR . . . .
HD H 0.6730 0.4110 1.0600 0.210 Uiso 1 1 calc GR . . . .
C03L C 0.5365(4) 0.4960(3) 1.0958(3) 0.096(2) Uani 1 1 d . . . . .
H1AA H 0.4714 0.4855 1.0800 0.144 Uiso 1 1 calc GR . . . .
HE H 0.5710 0.5372 1.0757 0.144 Uiso 1 1 calc GR . . . .
HF H 0.5461 0.5041 1.1431 0.144 Uiso 1 1 calc GR . . . .
C03M C -0.0192(5) 0.1816(4) 1.1340(3) 0.147(3) Uani 1 1 d . . . . .
H2AA H -0.0022 0.1563 1.0998 0.221 Uiso 1 1 calc GR . . . .
HG H -0.0757 0.1919 1.1181 0.221 Uiso 1 1 calc GR . . . .
HH H -0.0287 0.1536 1.1720 0.221 Uiso 1 1 calc GR . . . .
C03N C 0.1649(5) 0.1248(4) 1.2581(3) 0.143(3) Uani 1 1 d . U . . .
H3AA H 0.1444 0.1645 1.2675 0.214 Uiso 1 1 calc GR . . . .
HI H 0.1519 0.0923 1.2926 0.214 Uiso 1 1 calc GR . . . .
HJ H 0.1326 0.1021 1.2165 0.214 Uiso 1 1 calc GR . . . .
C03O C -0.0511(4) 0.7426(3) 0.2713(3) 0.114(2) Uani 1 1 d . . . . .
H4AA H -0.0213 0.7919 0.2809 0.172 Uiso 1 1 calc GR . . . .
HK H -0.1169 0.7322 0.2721 0.172 Uiso 1 1 calc GR . . . .
HL H -0.0397 0.7299 0.2281 0.172 Uiso 1 1 calc GR . . . .
C03P C 0.2372(7) 0.8089(3) 0.2163(3) 0.230(4) Uani 1 1 d . U . . .
H5AA H 0.1831 0.8246 0.2133 0.345 Uiso 1 1 calc GR . . . .
HM H 0.2790 0.8346 0.1871 0.345 Uiso 1 1 calc GR . . . .
HN H 0.2680 0.8165 0.2610 0.345 Uiso 1 1 calc DGR . . . .
C03Q C -0.0147(4) 0.7042(3) 0.3192(3) 0.123(2) Uani 1 1 d . . . . .
H6AA H -0.0010 0.7394 0.3560 0.147 Uiso 1 1 calc R . . . .
C03U C 0.4890(4) 0.8265(3) 0.2868(4) 0.306(6) Uani 1 1 d D U . . .
H7AA H 0.5372 0.8456 0.2597 0.459 Uiso 1 1 calc GR . . . .
HO H 0.4919 0.8605 0.3214 0.459 Uiso 1 1 calc DGR . . . .
HP H 0.4294 0.8148 0.2601 0.459 Uiso 1 1 calc GR . . . .
C2 C 0.5104(5) 0.6954(4) 0.5561(3) 0.146(3) Uani 1 1 d . . . . .
H2A H 0.4505 0.6622 0.5590 0.218 Uiso 1 1 calc GR . . . .
H2B H 0.5453 0.7059 0.5995 0.218 Uiso 1 1 calc GR . . . .
H2C H 0.5434 0.6760 0.5276 0.218 Uiso 1 1 calc GR . . . .
C3 C 0.4979(5) 0.7596(3) 0.5293(3) 0.124(2) Uani 1 1 d D U . . .
H3 H 0.5587 0.7942 0.5270 0.148 Uiso 1 1 calc R . . . .
C5 C 0.2756(4) 0.8091(3) 0.4121(3) 0.213(4) Uani 1 1 d D U . . .
H5A H 0.3396 0.8297 0.4337 0.255 Uiso 0.602(8) 1 calc R . . A 1
H5B H 0.2406 0.8249 0.3751 0.255 Uiso 0.398(8) 1 calc R . . A 2
C8 C 0.4379(5) 0.7913(5) 0.5719(4) 0.288(5) Uani 1 1 d D U . . .
H8A H 0.4101 0.8206 0.5451 0.432 Uiso 1 1 calc GR . . . .
H8B H 0.4774 0.8187 0.6093 0.432 Uiso 1 1 calc GR . . . .
H8C H 0.3899 0.7538 0.5872 0.432 Uiso 1 1 calc GR . . . .
C9 C 0.2122(6) 0.8056(4) 0.4621(3) 0.361(4) Uani 1 1 d D U . . .
H9A H 0.1833 0.7574 0.4708 0.541 Uiso 1 1 calc GR . . . .
H9B H 0.1652 0.8266 0.4458 0.541 Uiso 1 1 calc DGR . . . .
H9C H 0.2468 0.8304 0.5022 0.541 Uiso 1 1 calc GR . . . .
C13 C 0.5428(7) 0.0355(5) 1.2023(6) 0.246(4) Uani 1 1 d . U . . .
H13A H 0.5076 -0.0016 1.1706 0.368 Uiso 1 1 calc GR . . . .
H13B H 0.5882 0.0201 1.2299 0.368 Uiso 1 1 calc GR . . . .
H13C H 0.5739 0.0758 1.1795 0.368 Uiso 1 1 calc GR . . . .
C20 C 0.4019(7) -0.0038(5) 1.2669(6) 0.279(5) Uani 1 1 d D U . . .
H20A H 0.3804 -0.0392 1.2315 0.419 Uiso 1 1 calc GR . . . .
H20B H 0.3510 0.0119 1.2772 0.419 Uiso 1 1 calc GR . . . .
H20C H 0.4265 -0.0229 1.3054 0.419 Uiso 1 1 calc GR . . . .
C0AA C 0.2444(10) 0.8695(4) 0.3715(3) 0.373(7) Uani 0.602(8) 1 d D U . A 1
H0AB H 0.2732 0.8771 0.3316 0.560 Uiso 0.602(8) 1 calc DGR . . A 1
H0AC H 0.2636 0.9124 0.3985 0.560 Uiso 0.602(8) 1 calc GR . . A 1
H0AD H 0.1779 0.8548 0.3604 0.560 Uiso 0.602(8) 1 calc DGR . . A 1
C0AB C 0.3733(5) 0.8670(5) 0.4129(5) 0.088(4) Uani 0.398(8) 1 d D U . A 2
H0AE H 0.4128 0.8649 0.4528 0.133 Uiso 0.398(8) 1 calc GR . . A 2
H0AF H 0.3644 0.9126 0.4111 0.133 Uiso 0.398(8) 1 calc GR . . A 2
H0AG H 0.4018 0.8588 0.3752 0.133 Uiso 0.398(8) 1 calc DGR . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O00H 1.939(2) . ?
Co01 O00I 1.956(2) . ?
Co01 O00K 1.926(3) . ?
Co01 N019 2.077(3) . ?
Co02 O00G 1.942(2) . ?
Co02 O00L 1.919(2) . ?
Co02 O00O 1.922(3) . ?
Co02 N01C 2.081(3) . ?
Cu03 N01I 1.970(3) . ?
Cu03 N01I 1.970(3) 2_556 ?
Cu03 N01T 1.967(3) . ?
Cu03 N01T 1.967(3) 2_556 ?
Ti04 Ti05 3.0808(9) . ?
Ti04 Ti06 3.1077(10) . ?
Ti04 O00J 1.946(2) . ?
Ti04 O00N 2.034(3) . ?
Ti04 O00Y 1.763(3) . ?
Ti04 O00Z 1.978(2) . ?
Ti04 O010 1.988(2) . ?
Ti04 O011 1.959(3) . ?
Ti05 Ti06 3.0986(9) . ?
Ti05 O00P 1.977(3) . ?
Ti05 O00Q 2.006(3) . ?
Ti05 O00U 1.970(2) . ?
Ti05 O00X 1.770(2) . ?
Ti05 O00Z 1.967(2) . ?
Ti05 O010 2.015(3) . ?
Ti06 O00M 1.958(2) . ?
Ti06 O00N 1.999(2) . ?
Ti06 O00Q 1.993(2) . ?
Ti06 O00S 1.979(2) . ?
Ti06 O00V 1.752(3) . ?
Ti06 O00Z 1.994(3) . ?
Ti07 Ti08 3.1080(11) . ?
Ti07 Ti09 3.0999(9) . ?
Ti07 O00T 1.751(3) . ?
Ti07 O00W 1.962(3) . ?
Ti07 O013 1.962(2) . ?
Ti07 O015 2.020(3) . ?
Ti07 O016 2.017(2) . ?
Ti07 O01A 2.004(3) . ?
Ti08 Ti09 3.1070(11) . ?
Ti08 O00R 1.969(2) . ?
Ti08 O012 1.974(2) . ?
Ti08 O015 1.988(3) . ?
Ti08 O017 1.754(3) . ?
Ti08 O01A 1.989(3) . ?
Ti08 O01B 1.997(2) . ?
Ti09 O014 1.935(3) . ?
Ti09 O016 1.988(3) . ?
Ti09 O018 1.947(3) . ?
Ti09 O01A 1.982(2) . ?
Ti09 O01B 2.038(3) . ?
Ti09 O01D 1.745(3) . ?
P00A O00G 1.501(2) . ?
P00A O00J 1.538(3) . ?
P00A O00S 1.528(3) . ?
P00A C01E 1.777(3) . ?
P00B O00H 1.515(2) . ?
P00B O00R 1.544(3) . ?
P00B O013 1.524(2) . ?
P00B C01H 1.804(3) . ?
P00C O00L 1.518(2) . ?
P00C O00M 1.537(3) . ?
P00C O00U 1.520(2) . ?
P00C C01F 1.792(4) . ?
P00D O00O 1.516(2) . ?
P00D O00P 1.533(2) . ?
P00D O011 1.527(3) . ?
P00D C01U 1.782(4) . ?
P00E O00K 1.515(2) . ?
P00E O00W 1.538(2) . ?
P00E O014 1.546(3) . ?
P00E C01G 1.784(5) . ?
P00F O00I 1.512(3) . ?
P00F O012 1.522(3) . ?
P00F O018 1.532(3) . ?
P00F C025 1.793(4) . ?
O00N C02C 1.449(5) . ?
O00Q C02J 1.471(4) . ?
O00T C02G 1.412(5) . ?
O00V C03G 1.435(6) . ?
O00X C03I 1.422(6) . ?
O00Y C02A 1.411(6) . ?
O010 C02U 1.449(5) . ?
O015 C032 1.451(5) . ?
O016 C02X 1.497(6) . ?
O017 C03Q 1.412(7) . ?
N019 C01W 1.308(6) . ?
N019 C02W 1.319(6) . ?
O01B C5 1.502(6) . ?
N01C C01S 1.320(5) . ?
N01C C01X 1.319(5) . ?
O01D C3 1.448(6) . ?
C01E C01P 1.383(5) . ?
C01E C02N 1.373(6) . ?
C01F C01K 1.383(5) . ?
C01F C01M 1.406(6) . ?
C01G C01Z 1.365(6) . ?
C01G C02D 1.400(6) . ?
C01H C01R 1.375(5) . ?
C01H C023 1.356(5) . ?
N01I C034 1.377(5) . ?
N01I C036 1.379(5) 2_556 ?
C01J C01P 1.378(5) . ?
C01J C02Z 1.367(6) . ?
C01K C01Y 1.389(6) . ?
C01L C01U 1.357(5) . ?
C01L C022 1.388(7) . ?
C01M C02E 1.387(6) . ?
C01N C01Q 1.389(6) . ?
C01N C025 1.392(5) . ?
C01O C020 1.393(7) . ?
C01O C033 1.376(7) . ?
C01Q C02B 1.386(6) . ?
C01R C024 1.401(5) . ?
C01S C027 1.402(5) . ?
N01T C02I 1.384(5) . ?
N01T C02K 1.375(5) . ?
C01U C02M 1.370(6) . ?
C01V C023 1.392(5) . ?
C01V C02P 1.368(7) . ?
C01W C02F 1.382(6) . ?
C01X C02T 1.348(5) . ?
C01Y C02Q 1.398(8) . ?
C01Z C020 1.374(7) . ?
C021 C02F 1.382(7) . ?
C021 C02Y 1.492(5) . ?
C021 C038 1.357(7) . ?
C022 C02S 1.347(7) . ?
C024 C02P 1.376(7) . ?
C025 C02L 1.384(5) . ?
C026 C028 1.320(6) . ?
C026 C02K 1.410(5) . ?
C027 C029 1.359(6) . ?
C028 C02I 1.436(5) . ?
C029 C02T 1.384(6) . ?
C029 C030 1.511(5) . ?
C02A C13 1.581(13) . ?
C02A C20 1.461(9) . ?
C02B C02H 1.371(6) . ?
C02C C02V 1.503(6) . ?
C02C C03N 1.375(8) . ?
C02D C033 1.320(8) . ?
C02E C02Q 1.383(7) . ?
C02G C03H 1.518(8) . ?
C02G C03J 1.473(6) . ?
C02H C02L 1.369(7) . ?
C02I C030 1.393(5) . ?
C02J C02R 1.476(6) . ?
C02J C031 1.497(6) . ?
C02K C02Y 1.397(5) . ?
C02M C037 1.410(7) . ?
C02N C03E 1.341(6) . ?
C02O C02U 1.534(6) . ?
C02S C037 1.345(6) . ?
C02U C03A 1.475(7) . ?
C02W C038 1.388(5) . ?
C02X C03C 1.481(8) . ?
C02X C03U 1.386(8) . ?
C02Y C034 1.385(6) . ?
C02Z C03E 1.394(6) . ?
C030 C036 1.387(5) . ?
C032 C03D 1.422(6) . ?
C032 C03P 1.473(7) . ?
C034 C039 1.431(6) . ?
C035 C03G 1.447(8) . ?
C036 N01I 1.379(5) 2_556 ?
C036 C03B 1.437(6) 2_556 ?
C039 C03B 1.329(6) . ?
C03B C036 1.437(6) 2_556 ?
C03F C03Q 1.370(8) . ?
C03G C03M 1.382(8) . ?
C03I C03K 1.391(8) . ?
C03I C03L 1.396(8) . ?
C03O C03Q 1.412(9) . ?
C2 C3 1.455(10) . ?
C3 C8 1.584(10) . ?
C5 C9 1.469(9) . ?
C5 C0AA 1.626(11) . ?
C5 C0AB 1.583(8) . ?

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
O00H Co01 O00I 121.39(11) . . ?
O00H Co01 N019 99.80(10) . . ?
O00I Co01 N019 90.14(11) . . ?
O00K Co01 O00H 115.30(10) . . ?
O00K Co01 O00I 121.02(10) . . ?
O00K Co01 N019 95.43(12) . . ?
O00G Co02 N01C 95.24(10) . . ?
O00L Co02 O00G 118.47(11) . . ?
O00L Co02 O00O 113.74(10) . . ?
O00L Co02 N01C 92.21(11) . . ?
O00O Co02 O00G 123.50(10) . . ?
O00O Co02 N01C 103.00(12) . . ?
N01I Cu03 N01I 180.0 . 2_556 ?
N01T Cu03 N01I 90.22(13) 2_556 2_556 ?
N01T Cu03 N01I 89.78(12) . 2_556 ?
N01T Cu03 N01I 90.22(13) . . ?
N01T Cu03 N01I 89.78(12) 2_556 . ?
N01T Cu03 N01T 180.0 . 2_556 ?
Ti05 Ti04 Ti06 60.09(2) . . ?
O00J Ti04 Ti05 126.68(7) . . ?
O00J Ti04 Ti06 81.76(8) . . ?
O00J Ti04 O00N 86.20(10) . . ?
O00J Ti04 O00Z 88.35(9) . . ?
O00J Ti04 O010 165.98(11) . . ?
O00J Ti04 O011 94.01(10) . . ?
O00N Ti04 Ti05 85.72(7) . . ?
O00N Ti04 Ti06 39.20(7) . . ?
O00Y Ti04 Ti05 137.81(8) . . ?
O00Y Ti04 Ti06 138.99(10) . . ?
O00Y Ti04 O00J 95.49(10) . . ?
O00Y Ti04 O00N 99.89(12) . . ?
O00Y Ti04 O00Z 175.17(11) . . ?
O00Y Ti04 O010 98.06(11) . . ?
O00Y Ti04 O011 95.52(12) . . ?
O00Z Ti04 Ti05 38.54(6) . . ?
O00Z Ti04 Ti06 38.69(7) . . ?
O00Z Ti04 O00N 77.40(10) . . ?
O00Z Ti04 O010 77.93(9) . . ?
O010 Ti04 Ti05 40.00(7) . . ?
O010 Ti04 Ti06 85.64(8) . . ?
O010 Ti04 O00N 87.94(10) . . ?
O011 Ti04 Ti05 81.74(7) . . ?
O011 Ti04 Ti06 125.47(8) . . ?
O011 Ti04 O00N 164.51(10) . . ?
O011 Ti04 O00Z 87.11(10) . . ?
O011 Ti04 O010 88.28(10) . . ?
Ti04 Ti05 Ti06 60.38(2) . . ?
O00P Ti05 Ti04 81.38(7) . . ?
O00P Ti05 Ti06 125.74(7) . . ?
O00P Ti05 O00Q 164.42(9) . . ?
O00P Ti05 O010 87.56(11) . . ?
O00Q Ti05 Ti04 85.41(7) . . ?
O00Q Ti05 Ti06 39.05(6) . . ?
O00Q Ti05 O010 87.46(11) . . ?
O00U Ti05 Ti04 125.44(6) . . ?
O00U Ti05 Ti06 81.52(7) . . ?
O00U Ti05 O00P 93.18(10) . . ?
O00U Ti05 O00Q 87.74(10) . . ?
O00U Ti05 O010 164.46(9) . . ?
O00X Ti05 Ti04 141.16(9) . . ?
O00X Ti05 Ti06 137.43(10) . . ?
O00X Ti05 O00P 96.62(12) . . ?
O00X Ti05 O00Q 98.85(11) . . ?
O00X Ti05 O00U 93.37(11) . . ?
O00X Ti05 O00Z 176.14(12) . . ?
O00X Ti05 O010 101.97(11) . . ?
O00Z Ti05 Ti04 38.78(7) . . ?
O00Z Ti05 Ti06 38.83(7) . . ?
O00Z Ti05 O00P 87.19(10) . . ?
O00Z Ti05 O00Q 77.32(9) . . ?
O00Z Ti05 O00U 86.99(9) . . ?
O00Z Ti05 O010 77.54(9) . . ?
O010 Ti05 Ti04 39.36(6) . . ?
O010 Ti05 Ti06 85.45(8) . . ?
Ti05 Ti06 Ti04 59.53(2) . . ?
O00M Ti06 Ti04 124.45(8) . . ?
O00M Ti06 Ti05 81.02(7) . . ?
O00M Ti06 O00N 164.21(11) . . ?
O00M Ti06 O00Q 87.50(9) . . ?
O00M Ti06 O00S 94.58(9) . . ?
O00M Ti06 O00Z 86.40(10) . . ?
O00N Ti06 Ti04 40.02(8) . . ?
O00N Ti06 Ti05 85.81(7) . . ?
O00Q Ti06 Ti04 84.90(8) . . ?
O00Q Ti06 Ti05 39.37(8) . . ?
O00Q Ti06 O00N 87.82(9) . . ?
O00Q Ti06 O00Z 77.04(10) . . ?
O00S Ti06 Ti04 80.69(8) . . ?
O00S Ti06 Ti05 125.13(8) . . ?
O00S Ti06 O00N 85.87(9) . . ?
O00S Ti06 O00Q 163.83(12) . . ?
O00S Ti06 O00Z 87.07(10) . . ?
O00V Ti06 Ti04 142.75(9) . . ?
O00V Ti06 Ti05 139.99(8) . . ?
O00V Ti06 O00M 92.67(12) . . ?
O00V Ti06 O00N 103.03(11) . . ?
O00V Ti06 O00Q 101.30(11) . . ?
O00V Ti06 O00S 94.64(11) . . ?
O00V Ti06 O00Z 178.12(10) . . ?
O00Z Ti06 Ti04 38.33(7) . . ?
O00Z Ti06 Ti05 38.23(6) . . ?
O00Z Ti06 O00N 77.86(10) . . ?
Ti09 Ti07 Ti08 60.07(2) . . ?
O00T Ti07 Ti08 136.62(10) . . ?
O00T Ti07 Ti09 137.48(8) . . ?
O00T Ti07 O00W 97.48(12) . . ?
O00T Ti07 O013 96.77(10) . . ?
O00T Ti07 O015 97.90(12) . . ?
O00T Ti07 O016 98.65(11) . . ?
O00T Ti07 O01A 173.38(11) . . ?
O00W Ti07 Ti08 125.90(8) . . ?
O00W Ti07 Ti09 81.94(7) . . ?
O00W Ti07 O015 164.51(10) . . ?
O00W Ti07 O016 88.51(11) . . ?
O00W Ti07 O01A 87.46(11) . . ?
O013 Ti07 Ti08 81.61(8) . . ?
O013 Ti07 Ti09 125.75(7) . . ?
O013 Ti07 O00W 93.38(10) . . ?
O013 Ti07 O015 86.70(10) . . ?
O013 Ti07 O016 164.09(11) . . ?
O013 Ti07 O01A 87.30(9) . . ?
O015 Ti07 Ti08 38.79(7) . . ?
O015 Ti07 Ti09 85.44(7) . . ?
O016 Ti07 Ti08 84.49(9) . . ?
O016 Ti07 Ti09 38.94(8) . . ?
O016 Ti07 O015 87.30(11) . . ?
O01A Ti07 Ti08 38.73(8) . . ?
O01A Ti07 Ti09 38.71(6) . . ?
O01A Ti07 O015 77.06(10) . . ?
O01A Ti07 O016 76.99(10) . . ?
Ti09 Ti08 Ti07 59.84(2) . . ?
O00R Ti08 Ti07 81.41(8) . . ?
O00R Ti08 Ti09 124.68(8) . . ?
O00R Ti08 O012 94.90(9) . . ?
O00R Ti08 O015 87.40(9) . . ?
O00R Ti08 O01A 86.49(10) . . ?
O00R Ti08 O01B 164.38(12) . . ?
O012 Ti08 Ti07 126.22(9) . . ?
O012 Ti08 Ti09 80.80(8) . . ?
O012 Ti08 O015 165.08(12) . . ?
O012 Ti08 O01A 87.27(11) . . ?
O012 Ti08 O01B 86.37(10) . . ?
O015 Ti08 Ti07 39.53(8) . . ?
O015 Ti08 Ti09 85.77(8) . . ?
O015 Ti08 O01A 78.15(11) . . ?
O015 Ti08 O01B 87.53(10) . . ?
O017 Ti08 Ti07 140.60(9) . . ?
O017 Ti08 Ti09 140.40(8) . . ?
O017 Ti08 O00R 94.72(11) . . ?
O017 Ti08 O012 93.13(12) . . ?
O017 Ti08 O015 101.38(12) . . ?
O017 Ti08 O01A 178.69(10) . . ?
O017 Ti08 O01B 100.77(11) . . ?
O01A Ti08 Ti07 39.08(7) . . ?
O01A Ti08 Ti09 38.45(6) . . ?
O01A Ti08 O01B 78.01(11) . . ?
O01B Ti08 Ti07 85.28(9) . . ?
O01B Ti08 Ti09 40.12(8) . . ?
Ti07 Ti09 Ti08 60.10(2) . . ?
O014 Ti09 Ti07 81.45(7) . . ?
O014 Ti09 Ti08 125.41(7) . . ?
O014 Ti09 O016 88.40(12) . . ?
O014 Ti09 O018 95.36(12) . . ?
O014 Ti09 O01A 87.02(11) . . ?
O014 Ti09 O01B 164.08(10) . . ?
O016 Ti09 Ti07 39.63(7) . . ?
O016 Ti09 Ti08 84.98(9) . . ?
O016 Ti09 O01B 86.17(12) . . ?
O018 Ti09 Ti07 127.07(7) . . ?
O018 Ti09 Ti08 81.40(8) . . ?
O018 Ti09 O016 165.47(11) . . ?
O018 Ti09 O01A 87.98(10) . . ?
O018 Ti09 O01B 86.46(12) . . ?
O01A Ti09 Ti07 39.22(7) . . ?
O01A Ti09 Ti08 38.61(8) . . ?
O01A Ti09 O016 78.18(10) . . ?
O01A Ti09 O01B 77.22(10) . . ?
O01B Ti09 Ti07 84.84(7) . . ?
O01B Ti09 Ti08 39.16(6) . . ?
O01D Ti09 Ti07 139.43(11) . . ?
O01D Ti09 Ti08 140.52(13) . . ?
O01D Ti09 O014 93.98(14) . . ?
O01D Ti09 O016 100.31(13) . . ?
O01D Ti09 O018 93.44(12) . . ?
O01D Ti09 O01A 178.17(13) . . ?
O01D Ti09 O01B 101.72(14) . . ?
O00G P00A O00J 113.10(15) . . ?
O00G P00A O00S 111.99(13) . . ?
O00G P00A C01E 107.49(14) . . ?
O00J P00A C01E 104.71(15) . . ?
O00S P00A O00J 109.81(13) . . ?
O00S P00A C01E 109.41(16) . . ?
O00H P00B O00R 111.56(14) . . ?
O00H P00B O013 113.06(15) . . ?
O00H P00B C01H 107.13(14) . . ?
O00R P00B C01H 107.47(16) . . ?
O013 P00B O00R 110.99(13) . . ?
O013 P00B C01H 106.25(15) . . ?
O00L P00C O00M 113.88(12) . . ?
O00L P00C O00U 112.09(15) . . ?
O00L P00C C01F 104.17(15) . . ?
O00M P00C C01F 108.63(17) . . ?
O00U P00C O00M 109.86(13) . . ?
O00U P00C C01F 107.85(14) . . ?
O00O P00D O00P 112.86(14) . . ?
O00O P00D O011 112.02(13) . . ?
O00O P00D C01U 106.95(17) . . ?
O00P P00D C01U 107.45(15) . . ?
O011 P00D O00P 109.78(14) . . ?
O011 P00D C01U 107.49(17) . . ?
O00K P00E O00W 112.64(13) . . ?
O00K P00E O014 111.33(15) . . ?
O00K P00E C01G 108.33(17) . . ?
O00W P00E O014 110.71(15) . . ?
O00W P00E C01G 105.87(17) . . ?
O014 P00E C01G 107.65(16) . . ?
O00I P00F O012 112.68(13) . . ?
O00I P00F O018 112.60(17) . . ?
O00I P00F C025 108.25(16) . . ?
O012 P00F O018 109.91(14) . . ?
O012 P00F C025 107.60(18) . . ?
O018 P00F C025 105.39(15) . . ?
P00A O00G Co02 125.13(12) . . ?
P00B O00H Co01 124.65(12) . . ?
P00F O00I Co01 123.75(14) . . ?
P00A O00J Ti04 127.73(14) . . ?
P00E O00K Co01 124.47(17) . . ?
P00C O00L Co02 129.02(14) . . ?
P00C O00M Ti06 126.79(16) . . ?
Ti06 O00N Ti04 100.78(10) . . ?
C02C O00N Ti04 125.6(3) . . ?
C02C O00N Ti06 129.8(3) . . ?
P00D O00O Co02 125.10(16) . . ?
P00D O00P Ti05 127.42(14) . . ?
Ti06 O00Q Ti05 101.58(10) . . ?
C02J O00Q Ti05 124.5(2) . . ?
C02J O00Q Ti06 132.3(2) . . ?
P00B O00R Ti08 126.74(15) . . ?
P00A O00S Ti06 128.09(15) . . ?
C02G O00T Ti07 171.5(2) . . ?
P00C O00U Ti05 125.99(13) . . ?
C03G O00V Ti06 153.6(3) . . ?
P00E O00W Ti07 126.27(16) . . ?
C03I O00X Ti05 155.4(4) . . ?
C02A O00Y Ti04 161.5(3) . . ?
Ti04 O00Z Ti06 102.98(10) . . ?
Ti05 O00Z Ti04 102.68(10) . . ?
Ti05 O00Z Ti06 102.94(10) . . ?
Ti04 O010 Ti05 100.65(10) . . ?
C02U O010 Ti04 125.2(2) . . ?
C02U O010 Ti05 132.8(2) . . ?
P00D O011 Ti04 128.10(16) . . ?
P00F O012 Ti08 127.35(17) . . ?
P00B O013 Ti07 126.67(14) . . ?
P00E O014 Ti09 127.87(16) . . ?
Ti08 O015 Ti07 101.68(11) . . ?
C032 O015 Ti07 128.6(3) . . ?
C032 O015 Ti08 128.4(3) . . ?
Ti09 O016 Ti07 101.43(11) . . ?
C02X O016 Ti07 128.4(3) . . ?
C02X O016 Ti09 127.0(2) . . ?
C03Q O017 Ti08 151.8(3) . . ?
P00F O018 Ti09 127.47(14) . . ?
C01W N019 Co01 121.7(3) . . ?
C01W N019 C02W 117.2(3) . . ?
C02W N019 Co01 121.2(3) . . ?
Ti08 O01A Ti07 102.19(11) . . ?
Ti09 O01A Ti07 102.07(11) . . ?
Ti09 O01A Ti08 102.94(11) . . ?
Ti08 O01B Ti09 100.72(11) . . ?
C5 O01B Ti08 134.8(3) . . ?
C5 O01B Ti09 124.0(3) . . ?
C01S N01C Co02 122.5(2) . . ?
C01X N01C Co02 118.4(3) . . ?
C01X N01C C01S 117.7(3) . . ?
C3 O01D Ti09 148.0(3) . . ?
C01P C01E P00A 121.6(3) . . ?
C02N C01E P00A 120.2(3) . . ?
C02N C01E C01P 118.2(3) . . ?
C01K C01F P00C 118.5(3) . . ?
C01K C01F C01M 119.3(4) . . ?
C01M C01F P00C 122.1(3) . . ?
C01Z C01G P00E 121.4(3) . . ?
C01Z C01G C02D 118.0(4) . . ?
C02D C01G P00E 120.5(3) . . ?
C01R C01H P00B 121.0(3) . . ?
C023 C01H P00B 120.0(3) . . ?
C023 C01H C01R 119.0(3) . . ?
C034 N01I Cu03 127.8(3) . . ?
C034 N01I C036 103.6(3) . 2_556 ?
C036 N01I Cu03 128.3(3) 2_556 . ?
C02Z C01J C01P 119.3(3) . . ?
C01F C01K C01Y 120.6(4) . . ?
C01U C01L C022 120.0(4) . . ?
C02E C01M C01F 121.1(4) . . ?
C01Q C01N C025 121.8(4) . . ?
C033 C01O C020 120.6(5) . . ?
C01J C01P C01E 121.1(3) . . ?
C01N C01Q C02B 117.6(4) . . ?
C01H C01R C024 120.7(4) . . ?
N01C C01S C027 123.1(4) . . ?
C02I N01T Cu03 128.2(2) . . ?
C02K N01T Cu03 128.3(3) . . ?
C02K N01T C02I 103.4(3) . . ?
C01L C01U P00D 120.9(3) . . ?
C01L C01U C02M 120.7(4) . . ?
C02M C01U P00D 118.4(3) . . ?
C02P C01V C023 118.4(4) . . ?
N019 C01W C02F 124.6(5) . . ?
N01C C01X C02T 123.4(4) . . ?
C01K C01Y C02Q 118.8(4) . . ?
C01G C01Z C020 121.3(4) . . ?
C01Z C020 C01O 118.3(5) . . ?
C02F C021 C02Y 122.6(4) . . ?
C038 C021 C02F 117.4(4) . . ?
C038 C021 C02Y 120.0(5) . . ?
C02S C022 C01L 120.4(4) . . ?
C01H C023 C01V 121.9(4) . . ?
C02P C024 C01R 118.5(4) . . ?
C01N C025 P00F 120.1(3) . . ?
C02L C025 P00F 121.3(3) . . ?
C02L C025 C01N 118.5(4) . . ?
C028 C026 C02K 105.8(3) . . ?
C029 C027 C01S 117.8(4) . . ?
C026 C028 C02I 108.7(3) . . ?
C027 C029 C02T 118.4(4) . . ?
C027 C029 C030 121.8(4) . . ?
C02T C029 C030 119.7(4) . . ?
O00Y C02A C13 108.4(6) . . ?
O00Y C02A C20 109.6(6) . . ?
C20 C02A C13 115.3(6) . . ?
C02H C02B C01Q 121.3(4) . . ?
O00N C02C C02V 109.2(4) . . ?
C03N C02C O00N 119.4(4) . . ?
C03N C02C C02V 124.4(5) . . ?
C033 C02D C01G 122.1(5) . . ?
C02Q C02E C01M 118.3(5) . . ?
C01W C02F C021 117.9(5) . . ?
O00T C02G C03H 109.9(4) . . ?
O00T C02G C03J 108.8(4) . . ?
C03J C02G C03H 115.0(5) . . ?
C02B C02H C02L 120.3(4) . . ?
N01T C02I C028 109.3(3) . . ?
N01T C02I C030 124.8(3) . . ?
C030 C02I C028 125.7(3) . . ?
O00Q C02J C02R 110.3(3) . . ?
O00Q C02J C031 108.8(3) . . ?
C02R C02J C031 115.3(4) . . ?
N01T C02K C026 112.7(3) . . ?
N01T C02K C02Y 123.8(3) . . ?
C02Y C02K C026 123.5(4) . . ?
C02H C02L C025 120.5(4) . . ?
C01U C02M C037 117.6(4) . . ?
C03E C02N C01E 121.6(4) . . ?
C01V C02P C024 121.5(4) . . ?
C02E C02Q C01Y 121.9(5) . . ?
C037 C02S C022 119.8(5) . . ?
C01X C02T C029 119.6(5) . . ?
O010 C02U C02O 109.6(4) . . ?
O010 C02U C03A 111.1(4) . . ?
C03A C02U C02O 112.1(4) . . ?
N019 C02W C038 121.7(5) . . ?
C03C C02X O016 114.4(4) . . ?
C03U C02X O016 110.1(5) . . ?
C03U C02X C03C 130.8(5) . . ?
C02K C02Y C021 118.8(3) . . ?
C034 C02Y C021 115.8(4) . . ?
C034 C02Y C02K 125.1(3) . . ?
C01J C02Z C03E 119.6(4) . . ?
C02I C030 C029 118.2(3) . . ?
C036 C030 C029 118.2(3) . . ?
C036 C030 C02I 123.6(3) . . ?
O015 C032 C03P 110.5(4) . . ?
C03D C032 O015 111.8(3) . . ?
C03D C032 C03P 131.2(5) . . ?
C02D C033 C01O 119.7(4) . . ?
N01I C034 C02Y 124.0(4) . . ?
N01I C034 C039 110.6(4) . . ?
C02Y C034 C039 125.1(4) . . ?
N01I C036 C030 124.8(4) 2_556 . ?
N01I C036 C03B 111.9(3) 2_556 2_556 ?
C030 C036 C03B 123.2(4) . 2_556 ?
C02S C037 C02M 121.5(5) . . ?
C021 C038 C02W 120.7(5) . . ?
C03B C039 C034 108.3(4) . . ?
C039 C03B C036 105.6(4) . 2_556 ?
C02N C03E C02Z 120.2(5) . . ?
O00V C03G C035 111.5(4) . . ?
C03M C03G O00V 112.3(5) . . ?
C03M C03G C035 120.4(6) . . ?
C03K C03I O00X 111.7(5) . . ?
C03K C03I C03L 119.9(5) . . ?
C03L C03I O00X 115.1(5) . . ?
C03F C03Q O017 119.6(5) . . ?
C03F C03Q C03O 119.2(5) . . ?
C03O C03Q O017 117.3(5) . . ?
O01D C3 C2 110.5(5) . . ?
O01D C3 C8 104.3(5) . . ?
C2 C3 C8 111.6(6) . . ?
O01B C5 C0AA 125.3(5) . . ?
O01B C5 C0AB 117.2(6) . . ?
C9 C5 O01B 111.1(4) . . ?
C9 C5 C0AA 94.4(6) . . ?
C9 C5 C0AB 124.5(6) . . ?

_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 -0.500 0.000 0.500 677.4 245.8 ?
2 -0.021 0.270 -0.006 13.5 5.2 ?
3 0.021 0.730 0.006 13.5 5.2 ?
4 0.220 0.567 0.743 22.0 7.9 ?
5 0.299 0.326 0.623 19.6 7.2 ?
6 0.701 0.674 0.377 19.6 7.2 ?
7 0.780 0.433 0.257 22.0 7.9 ?

_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 4.011
_oxdiff_exptl_absorpt_empirical_full_min 0.281
####################################################################### 
# 
# 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-143-Zn
_database_code_depnum_ccdc_archive 'CCDC 2064343'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2019-12-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C184 H252 Co4 N8 O64 P12 Ti12 Zn'
_chemical_formula_sum            'C184 H252 Co4 N8 O64 P12 Ti12 Zn'
_chemical_formula_weight         4847.45
_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 0.0033 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   15.4495(4)
_cell_length_b                   20.3294(4)
_cell_length_c                   20.6180(5)
_cell_angle_alpha                90.897(2)
_cell_angle_beta                 97.203(2)
_cell_angle_gamma                107.740(2)
_cell_volume                     6109.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    28124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.7930
_cell_measurement_theta_min      1.9220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2506
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            87256
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.381
_diffrn_reflns_theta_min         1.491
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50   15.00    --  -28.00  45.00 270.00  360
  2  ω   -118.00  62.00   0.50   15.00    --  -28.00  45.00 180.00  360
  3  ω   -118.00  51.50   0.50   15.00    --  -28.00  45.00  90.00  339
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0082845000
_diffrn_orient_matrix_UB_12      0.0126607000
_diffrn_orient_matrix_UB_13      0.0301130000
_diffrn_orient_matrix_UB_21      0.0124915000
_diffrn_orient_matrix_UB_22      -0.0269372000
_diffrn_orient_matrix_UB_23      0.0162342000
_diffrn_orient_matrix_UB_31      0.0462934000
_diffrn_orient_matrix_UB_32      0.0214566000
_diffrn_orient_matrix_UB_33      0.0059976000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22600
_reflns_number_total             42949
_reflns_odcompleteness_completeness 90.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.30
_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 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         42949
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.1037
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3122
_refine_ls_wR_factor_ref         0.3526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C034
 1.5 with sigma of 0.02
 C03O-C039
 1.5 with sigma of 0.02
 C3-C26
 2.5 with sigma of 0.02
 H030-H0AA
 1.85 with sigma of 0.02
 H03O-H03Z
 1.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C034) \\sim Ueq, Uanis(C03L) \\sim Ueq, Uanis(C03O) \\sim Ueq,
Uanis(C039) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C03K) \\sim Ueq,
Uanis(C030) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C03A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O01C) \\sim Ueq, Uanis(C03A) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C3)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(O01F)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C40) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(O019)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O01B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C03H) \\sim Ueq, Uanis(C03F) \\sim Ueq, Uanis(C03D) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C03F) \\sim Ueq, Uanis(C03H) \\sim Ueq, Uanis(O013) \\sim Ueq,
Uanis(C03D) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3) = Uanis(C03A) = Uanis(C26) = Uanis(O01C)
Uanis(C28) = Uanis(C9) = Uanis(C6) = Uanis(O01F)
Uanis(C03F) = Uanis(C03H) = Uanis(C03D)
Uanis(O013) = Uanis(C03H) = Uanis(C03D) = Uanis(C03F)
4. Others
 Sof(H03D)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(H034)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C02M(H02M), C02N(H02N), C02Z(H02Z), C030(H030), C033(H033), C034(H034),
 C034(H03D), C038(H038), C039(H039), C03A(H03K), C03H(H03Z), C6(H6), C0AA(H0AB)
5.b Aromatic/amide H refined with riding coordinates:
 C01J(H01J), C01K(H01K), C01L(H01L), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01V(H01V), C022(H022), C023(H023), C024(H024), C025(H025),
 C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B),
 C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02I(H02I),
 C02J(H02J), C02K(H02K), C02L(H02L), C02O(H02O), C02P(H02P), C02Q(H02Q),
 C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C031(H031),
 C035(H035), C8(H8), C02S(H02T), C02R(H02), C02H(H7AA), C03C(H8AA)
5.c Fitted hexagon refined as free rotating group:
 C8(C02S,C02R,C02H,C01M,C03C)
5.d Idealised Me refined as rotating group:
 C02T(H02H,H02R,H02S), C032(H03A,H03B,H03C), C036(H03E,H03F,H03G), C037(H03H,
 H03I,H03J), C03B(H03L,H03M,H03N), C03D(H03O,H03P,H03Q), C03E(H03R,H03S,H03T),
 C03F(H03U,H03V,H03W), C03G(H03X,H03Y,H), C03I(H03,HA,HB), C03K(H0AA,HC,HD),
 C03L(H1AA,HE,HF), C03M(H2AA,HG,HH), C03O(H3AA,HI,HJ), C03P(H4AA,HK,HL),
 C03Q(H5AA,HM,HN), C03S(H6AA,HO,HP), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C),
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C3(H3A,H3B,H3C), C13(H13A,H13B,H13C),
  C40(H40A,H40B,H40C), C19A(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.0000 0.0000 0.5000 0.06834(14) Uani 1 2 d S T P . .
Co02 Co 0.28843(2) 0.12640(2) 0.95340(2) 0.04834(8) Uani 1 1 d . . . . .
Co03 Co 0.21580(2) 0.47899(2) 0.37726(2) 0.05085(8) Uani 1 1 d . . . . .
Ti04 Ti 0.16754(3) 0.65499(2) 0.32709(2) 0.05301(11) Uani 1 1 d . . . . .
Ti05 Ti 0.43149(3) 0.28423(2) 1.08873(2) 0.05447(12) Uani 1 1 d . . . . .
Ti06 Ti 0.32274(3) 0.62847(2) 0.25750(2) 0.05490(11) Uani 1 1 d . . . . .
Ti07 Ti 0.23359(3) 0.21087(2) 1.11921(2) 0.05508(11) Uani 1 1 d . . . . .
Ti08 Ti 0.38596(3) 0.13939(2) 1.14548(2) 0.05645(12) Uani 1 1 d . . . . .
Ti09 Ti 0.36220(3) 0.67812(2) 0.40463(2) 0.06127(14) Uani 1 1 d . . . . .
P00A P 0.19465(4) 0.05527(3) 1.06822(3) 0.04838(15) Uani 1 1 d . . . . .
P00B P 0.13054(4) 0.51542(3) 0.24499(3) 0.04951(15) Uani 1 1 d . . . . .
P00C P 0.26435(4) 0.27028(3) 0.98117(3) 0.05337(16) Uani 1 1 d . . . . .
P00D P 0.48731(4) 0.16598(3) 1.02071(3) 0.05534(16) Uani 1 1 d . . . . .
P00E P 0.18795(5) 0.59233(3) 0.46488(3) 0.05618(17) Uani 1 1 d . . . . .
P00F P 0.41683(5) 0.54950(4) 0.35924(3) 0.05897(18) Uani 1 1 d . . . . .
O00G O 0.20362(12) 0.05528(8) 0.99594(8) 0.0526(4) Uani 1 1 d . . . . .
O00H O 0.13857(12) 0.46093(8) 0.29277(8) 0.0547(5) Uani 1 1 d . . . . .
O00I O 0.15919(11) 0.11413(8) 1.08996(8) 0.0531(4) Uani 1 1 d . . . . .
O00J O 0.28395(12) 0.05780(9) 1.11142(9) 0.0578(5) Uani 1 1 d . . . . .
O00K O 0.36323(11) 0.30941(8) 1.01147(9) 0.0572(5) Uani 1 1 d . . . . .
O00L O 0.41780(12) 0.13534(9) 0.96101(9) 0.0598(5) Uani 1 1 d . . . . .
O00M O 0.22015(11) 0.54915(9) 0.21735(8) 0.0552(4) Uani 1 1 d . . . . .
O00N O 0.20257(11) 0.24891(8) 1.03502(9) 0.0569(5) Uani 1 1 d . . . . .
O00O O 0.25976(12) 0.21099(8) 0.93529(8) 0.0590(5) Uani 1 1 d . . . . .
O00P O 0.13050(12) 0.61938(9) 0.41117(8) 0.0575(5) Uani 1 1 d . . . . .
O00Q O 0.09401(11) 0.56985(8) 0.27479(8) 0.0551(4) Uani 1 1 d . . . . .
O00R O 0.39948(12) 0.57068(9) 0.28891(9) 0.0609(5) Uani 1 1 d . . . . .
O00S O 0.17743(13) 0.51713(9) 0.45233(9) 0.0601(5) Uani 1 1 d . . . . .
O00T O 0.33566(10) 0.19226(8) 1.07947(7) 0.0478(4) Uani 1 1 d . . . . .
O00U O 0.34307(12) 0.48570(9) 0.37419(9) 0.0609(5) Uani 1 1 d . . . . .
O00V O 0.28833(13) 0.63801(10) 0.47335(9) 0.0642(5) Uani 1 1 d . . . . .
O00W O 0.50135(11) 0.24298(9) 1.03581(9) 0.0569(5) Uani 1 1 d . . . . .
O00X O 0.26836(10) 0.61134(8) 0.34145(8) 0.0481(4) Uani 1 1 d . . . . .
O00Y O 0.14547(13) 0.22980(10) 1.15471(10) 0.0720(5) Uani 1 1 d . . . . .
O00Z O 0.46350(12) 0.12466(9) 1.08178(9) 0.0610(5) Uani 1 1 d . . . . .
O010 O 0.29365(14) 0.16890(10) 1.19283(8) 0.0668(6) Uani 1 1 d . . . . .
O011 O 0.33757(13) 0.29909(9) 1.14177(9) 0.0650(5) Uani 1 1 d . . . . .
O012 O 0.51412(14) 0.36743(10) 1.10317(11) 0.0715(6) Uani 1 1 d . . . . .
O013 O 0.08192(18) 0.69559(14) 0.31522(14) 0.0992(3) Uani 1 1 d . U . . .
O014 O 0.37174(13) 0.65260(11) 0.18488(9) 0.0743(6) Uani 1 1 d . . . . .
O015 O 0.42957(13) 0.61004(10) 0.40861(10) 0.0669(6) Uani 1 1 d . . . . .
O016 O 0.47351(13) 0.23547(10) 1.16630(9) 0.0655(6) Uani 1 1 d . . . . .
O017 O 0.23315(12) 0.68439(9) 0.24947(9) 0.0602(5) Uani 1 1 d . . . . .
N018 N 0.17940(16) 0.38059(10) 0.41235(10) 0.0598(6) Uani 1 1 d . . . . .
O019 O 0.26912(13) 0.73000(10) 0.38120(10) 0.0657(4) Uani 1 1 d . U . . .
N01A N 0.23891(15) 0.08513(11) 0.85811(9) 0.0557(6) Uani 1 1 d . . . . .
O01B O 0.40850(13) 0.70748(10) 0.31949(10) 0.0661(4) Uani 1 1 d . U . . .
O01C O 0.4306(2) 0.09549(17) 1.20711(17) 0.1228(3) Uani 1 1 d . U . . .
N01D N 0.01118(16) -0.05468(10) 0.58083(9) 0.0614(6) Uani 1 1 d . . . . .
N01E N 0.08573(17) 0.08776(10) 0.55131(9) 0.0597(6) Uani 1 1 d . . . . .
O01F O 0.4451(2) 0.74001(18) 0.45864(19) 0.1375(3) Uani 1 1 d . U . . .
C01G C 0.15849(19) 0.05448(13) 0.72725(11) 0.0583(7) Uani 1 1 d . . . . .
C01H C 0.11496(17) -0.02595(12) 1.08244(12) 0.0538(6) Uani 1 1 d . . . . .
C01I C 0.11941(19) 0.24410(12) 0.45039(12) 0.0575(7) Uani 1 1 d . . . . .
C01J C 0.1754(2) 0.16549(13) 0.63435(13) 0.0654(8) Uani 1 1 d . . . . .
H01J H 0.2062 0.1836 0.6755 0.078 Uiso 1 1 calc R . . . .
C01K C 0.1690(2) 0.20131(13) 0.58025(13) 0.0646(8) Uani 1 1 d . . . . .
H01K H 0.1963 0.2484 0.5767 0.077 Uiso 1 1 calc R . . . .
C01L C 0.04587(17) -0.06330(12) 1.03503(14) 0.0592(7) Uani 1 1 d . . . . .
H01L H 0.0387 -0.0453 0.9942 0.071 Uiso 1 1 calc R . . . .
C01N C 0.04693(18) 0.47310(13) 0.17605(13) 0.0601(7) Uani 1 1 d . . . . .
C01O C 0.2533(2) 0.07944(17) 0.74464(12) 0.0713(9) Uani 1 1 d . . . . .
H01O H 0.2919 0.0853 0.7126 0.086 Uiso 1 1 calc R . . . .
C01P C 0.1486(2) 0.05932(18) 0.84201(13) 0.0731(9) Uani 1 1 d . . . . .
H01P H 0.1123 0.0501 0.8755 0.088 Uiso 1 1 calc R . . . .
C01Q C 0.1062(2) 0.04559(19) 0.77861(13) 0.0775(10) Uani 1 1 d . . . . .
H01Q H 0.0425 0.0303 0.7699 0.093 Uiso 1 1 calc R . . . .
C01R C 0.2893(2) 0.09530(17) 0.80955(13) 0.0726(9) Uani 1 1 d . . . . .
H01R H 0.3526 0.1142 0.8199 0.087 Uiso 1 1 calc R . . . .
C01S C 0.1245(2) 0.09244(12) 0.61600(11) 0.0596(7) Uani 1 1 d . . . . .
C01T C 0.1123(2) 0.03807(13) 0.65731(11) 0.0621(8) Uani 1 1 d . . . . .
C01U C 0.0843(2) 0.17021(13) 0.46677(12) 0.0630(8) Uani 1 1 d . . . . .
C01V C 0.0883(2) 0.54731(17) 0.56740(14) 0.0701(8) Uani 1 1 d . . . . .
H01V H 0.0712 0.5036 0.5462 0.084 Uiso 1 1 calc R . . . .
C01W C 0.59509(18) 0.15796(15) 1.00391(15) 0.0691(8) Uani 1 1 d . . . . .
C01X C 0.11220(19) 0.15268(12) 0.52945(11) 0.0576(7) Uani 1 1 d . . . . .
C01Y C 0.0246(2) 0.12422(13) 0.41582(12) 0.0649(8) Uani 1 1 d . . . . .
C01Z C 0.1471(2) 0.60353(17) 0.54085(14) 0.0728(9) Uani 1 1 d . . . . .
C020 C 0.2215(2) 0.32774(14) 0.93029(16) 0.0700(9) Uani 1 1 d . . . . .
C021 C 0.0625(2) -0.03001(14) 0.64029(11) 0.0619(8) Uani 1 1 d . . . . .
C022 C 0.1224(2) -0.05469(18) 1.14380(16) 0.0877(11) Uani 1 1 d . . . . .
H022 H 0.1698 -0.0313 1.1762 0.105 Uiso 1 1 calc R . . . .
C023 C -0.0134(2) -0.12719(15) 1.04675(17) 0.0714(9) Uani 1 1 d . . . . .
H023 H -0.0590 -0.1517 1.0137 0.086 Uiso 1 1 calc R . . . .
C024 C 0.0783(2) 0.29053(17) 0.4643(2) 0.0946(11) Uani 1 1 d . . . . .
H024 H 0.0288 0.2776 0.4878 0.114 Uiso 1 1 calc R . . . .
C025 C -0.0587(3) 0.08826(16) 0.31878(13) 0.0854(11) Uani 1 1 d . . . . .
H025 H -0.0895 0.0863 0.2767 0.102 Uiso 1 1 calc R . . . .
C026 C 0.2197(2) 0.33494(14) 0.39890(17) 0.0923(9) Uani 1 1 d . . . . .
H026 H 0.2687 0.3482 0.3749 0.111 Uiso 1 1 calc R . . . .
C027 C -0.0034(3) 0.14463(15) 0.35252(13) 0.0874(12) Uani 1 1 d . . . . .
H027 H 0.0140 0.1892 0.3378 0.105 Uiso 1 1 calc R . . . .
C028 C 0.1078(2) 0.35787(15) 0.44444(19) 0.0899(10) Uani 1 1 d . . . . .
H028 H 0.0761 0.3882 0.4541 0.108 Uiso 1 1 calc R . . . .
C029 C 0.1928(3) 0.26842(15) 0.4186(2) 0.1108(11) Uani 1 1 d . . . . .
H029 H 0.2264 0.2392 0.4097 0.133 Uiso 1 1 calc R . . . .
C02A C 0.6755(2) 0.21331(18) 1.01232(19) 0.0849(10) Uani 1 1 d . . . . .
H02A H 0.6722 0.2572 1.0223 0.102 Uiso 1 1 calc R . . . .
C02B C -0.0426(2) 0.44832(19) 0.18370(19) 0.0866(11) Uani 1 1 d . . . . .
H02B H -0.0609 0.4560 0.2237 0.104 Uiso 1 1 calc R . . . .
C02C C -0.0052(2) -0.15393(17) 1.1059(2) 0.0968(12) Uani 1 1 d . . . . .
H02C H -0.0436 -0.1974 1.1136 0.116 Uiso 1 1 calc R . . . .
C02D C 0.0549(2) 0.5564(2) 0.62579(16) 0.0881(11) Uani 1 1 d . . . . .
H02D H 0.0169 0.5183 0.6437 0.106 Uiso 1 1 calc R . . . .
C02E C -0.1088(3) 0.4110(2) 0.1318(2) 0.1140(16) Uani 1 1 d . . . . .
H02E H -0.1690 0.3901 0.1391 0.137 Uiso 1 1 calc R . . . .
C02F C 0.7586(3) 0.2061(2) 1.0066(3) 0.1170(16) Uani 1 1 d . . . . .
H02F H 0.8125 0.2419 1.0199 0.140 Uiso 1 1 calc R . . . .
C02G C 0.0744(3) 0.4690(3) 0.11503(19) 0.1176(16) Uani 1 1 d . . . . .
H02G H 0.1346 0.4900 0.1078 0.141 Uiso 1 1 calc R . . . .
C02I C 0.0637(3) -0.1142(2) 1.15670(19) 0.1003(12) Uani 1 1 d . . . . .
H02I H 0.0673 -0.1301 1.1987 0.120 Uiso 1 1 calc R . . . .
C02J C 0.2492(3) 0.3397(2) 0.86988(19) 0.0962(12) Uani 1 1 d . . . . .
H02J H 0.2901 0.3185 0.8566 0.115 Uiso 1 1 calc R . . . .
C02K C 0.1587(3) 0.35857(18) 0.9499(2) 0.0980(12) Uani 1 1 d . . . . .
H02K H 0.1376 0.3521 0.9903 0.118 Uiso 1 1 calc R . . . .
C02L C 0.7603(3) 0.1419(3) 0.9794(3) 0.1390(19) Uani 1 1 d . . . . .
H02L H 0.8150 0.1367 0.9695 0.167 Uiso 1 1 calc R . . . .
C02M C 0.3386(3) 0.36640(17) 1.17230(18) 0.1019(11) Uani 1 1 d . . . . .
H02M H 0.4028 0.3953 1.1761 0.122 Uiso 1 1 calc R . . . .
C02N C 0.2124(3) 0.72302(17) 0.19496(16) 0.0887(10) Uani 1 1 d . . . . .
H02N H 0.2610 0.7218 0.1690 0.106 Uiso 1 1 calc R . . . .
C02O C 0.5982(3) 0.0984(2) 0.9780(3) 0.1305(17) Uani 1 1 d . . . . .
H02O H 0.5440 0.0624 0.9661 0.157 Uiso 1 1 calc R . . . .
C02P C 0.0771(3) 0.6195(3) 0.6565(2) 0.1184(16) Uani 1 1 d . . . . .
H02P H 0.0530 0.6258 0.6945 0.142 Uiso 1 1 calc R . . . .
C02Q C -0.0860(3) 0.4056(2) 0.0744(2) 0.1208(15) Uani 1 1 d . . . . .
H02Q H -0.1314 0.3847 0.0398 0.145 Uiso 1 1 calc R . . . .
C02T C 0.2909(3) 0.40214(19) 1.1334(3) 0.150(2) Uani 1 1 d . . . . .
H02H H 0.3251 0.4214 1.0986 0.225 Uiso 1 1 calc GR . . . .
H02R H 0.2824 0.4387 1.1593 0.225 Uiso 1 1 calc GR . . . .
H02S H 0.2322 0.3711 1.1151 0.225 Uiso 1 1 calc GR . . . .
C02U C 0.1595(4) 0.4113(2) 0.8428(3) 0.1350(18) Uani 1 1 d . . . . .
H02U H 0.1379 0.4388 0.8134 0.162 Uiso 1 1 calc R . . . .
C02V C 0.0040(4) 0.4302(3) 0.0629(2) 0.1554(19) Uani 1 1 d . . . . .
H02V H 0.0196 0.4219 0.0221 0.186 Uiso 1 1 calc R . . . .
C02W C 0.2173(4) 0.3828(2) 0.8278(2) 0.1298(18) Uani 1 1 d . . . . .
H02W H 0.2391 0.3909 0.7877 0.156 Uiso 1 1 calc R . . . .
C02X C 0.1293(3) 0.4015(2) 0.9017(3) 0.139(2) Uani 1 1 d . . . . .
H02X H 0.0875 0.4233 0.9119 0.167 Uiso 1 1 calc R . . . .
C02Y C 0.1678(3) 0.6666(2) 0.57278(19) 0.1206(15) Uani 1 1 d . . . . .
H02Y H 0.2042 0.7052 0.5547 0.145 Uiso 1 1 calc R . . . .
C02Z C 0.5549(2) 0.2566(2) 1.21340(18) 0.0971(13) Uani 1 1 d . . . . .
H02Z H 0.5443 0.2192 1.2437 0.117 Uiso 1 1 calc R . . . .
C030 C 0.0560(4) 0.2356(3) 1.1575(3) 0.1451(5) Uani 1 1 d . U . . .
H030 H 0.0694 0.2751 1.1296 0.174 Uiso 1 1 calc DR . . . .
C031 C 0.6828(3) 0.0895(2) 0.9684(3) 0.1613(19) Uani 1 1 d . . . . .
H031 H 0.6844 0.0463 0.9542 0.194 Uiso 1 1 calc R . . . .
C032 C 0.0523(4) 0.2804(3) 1.2117(3) 0.1299(9) Uani 1 1 d . U . . .
H03A H 0.0872 0.2714 1.2505 0.195 Uiso 1 1 calc GR . . . .
H03B H -0.0103 0.2718 1.2189 0.195 Uiso 1 1 calc GR . . . .
H03C H 0.0775 0.3279 1.2017 0.195 Uiso 1 1 calc GR . . . .
C033 C 0.2585(3) 0.1422(3) 1.25240(16) 0.1246(19) Uani 1 1 d . . . . .
H033 H 0.2743 0.0993 1.2483 0.150 Uiso 1 1 calc R . . . .
C034 C 0.4871(3) 0.7605(2) 0.3085(2) 0.1094(5) Uani 1 1 d D U . . .
H034 H 0.4983 0.7918 0.3474 0.131 Uiso 0.125(6) 1 calc R . . A 1
H03D H 0.4767 0.7590 0.2605 0.131 Uiso 0.875(6) 1 calc R . . A 2
C035 C 0.1368(4) 0.6749(2) 0.6302(2) 0.1402(17) Uani 1 1 d . . . . .
H035 H 0.1559 0.7182 0.6522 0.168 Uiso 1 1 calc R . . . .
C036 C 0.5613(4) 0.3161(3) 1.2545(2) 0.146(2) Uani 1 1 d . . . . .
H03E H 0.5709 0.3561 1.2288 0.220 Uiso 1 1 calc GR . . . .
H03F H 0.6118 0.3235 1.2889 0.220 Uiso 1 1 calc GR . . . .
H03G H 0.5054 0.3086 1.2731 0.220 Uiso 1 1 calc GR . . . .
C037 C 0.3214(3) 0.3524(2) 1.2426(2) 0.1531(17) Uani 1 1 d . . . . .
H03H H 0.2631 0.3177 1.2427 0.230 Uiso 1 1 calc GR . . . .
H03I H 0.3213 0.3942 1.2648 0.230 Uiso 1 1 calc GR . . . .
H03J H 0.3690 0.3363 1.2647 0.230 Uiso 1 1 calc GR . . . .
C038 C 0.4024(3) 0.6576(3) 0.1237(2) 0.1338(17) Uani 1 1 d . . . . .
H038 H 0.3963 0.7036 0.1163 0.161 Uiso 1 1 calc R . . . .
C039 C 0.5726(3) 0.4326(3) 1.0988(3) 0.1299(5) Uani 1 1 d D U . . .
H039 H 0.5633 0.4304 1.0509 0.156 Uiso 1 1 calc R . . . .
C03A C 0.4658(3) 0.0434(2) 1.2397(3) 0.1228(3) Uani 1 1 d . U . . .
H03K H 0.5029 0.0629 1.2816 0.147 Uiso 1 1 calc R . . . .
C03B C 0.1314(3) 0.6823(3) 0.1506(2) 0.1244(17) Uani 1 1 d . . . . .
H03L H 0.1096 0.6364 0.1656 0.187 Uiso 1 1 calc GR . . . .
H03M H 0.1473 0.6798 0.1073 0.187 Uiso 1 1 calc GR . . . .
H03N H 0.0840 0.7039 0.1498 0.187 Uiso 1 1 calc GR . . . .
C03D C -0.0687(3) 0.6511(2) 0.3456(2) 0.0992(3) Uani 1 1 d . U . . .
H03O H -0.0612 0.6061 0.3413 0.149 Uiso 1 1 calc DGR . . . .
H03P H -0.1309 0.6483 0.3296 0.149 Uiso 1 1 calc GR . . . .
H03Q H -0.0549 0.6671 0.3909 0.149 Uiso 1 1 calc GR . . . .
C03E C 0.3313(4) 0.1720(4) 1.30935(19) 0.169(3) Uani 1 1 d . . . . .
H03R H 0.3545 0.1363 1.3270 0.253 Uiso 1 1 calc GR . . . .
H03S H 0.3056 0.1908 1.3425 0.253 Uiso 1 1 calc GR . . . .
H03T H 0.3804 0.2080 1.2951 0.253 Uiso 1 1 calc GR . . . .
C03F C -0.0403(3) 0.7405(2) 0.2751(2) 0.0992(3) Uani 1 1 d . U . . .
H03U H -0.0052 0.7866 0.2917 0.149 Uiso 1 1 calc GR . . . .
H03V H -0.1042 0.7336 0.2772 0.149 Uiso 1 1 calc GR . . . .
H03W H -0.0313 0.7343 0.2304 0.149 Uiso 1 1 calc GR . . . .
C03G C 0.6343(3) 0.2515(4) 1.1853(3) 0.159(3) Uani 1 1 d . . . . .
H03X H 0.6159 0.2129 1.1538 0.238 Uiso 1 1 calc GR . . . .
H03Y H 0.6789 0.2450 1.2194 0.238 Uiso 1 1 calc GR . . . .
H H 0.6607 0.2932 1.1642 0.238 Uiso 1 1 calc GR . . . .
C03H C -0.0125(3) 0.6946(2) 0.3113(2) 0.0992(3) Uani 1 1 d . U . . .
H03Z H -0.0302 0.6608 0.2738 0.119 Uiso 1 1 calc DR . . . .
C03I C 0.1728(4) 0.1110(4) 1.2536(2) 0.194(3) Uani 1 1 d . . . . .
H03 H 0.1368 0.1330 1.2257 0.291 Uiso 1 1 calc GR . . . .
HA H 0.1591 0.1130 1.2976 0.291 Uiso 1 1 calc GR . . . .
HB H 0.1584 0.0635 1.2384 0.291 Uiso 1 1 calc GR . . . .
C03K C -0.0198(9) 0.2061(6) 1.1191(6) 0.3647(11) Uani 1 1 d . U . . .
H0AA H -0.0067 0.2015 1.0753 0.547 Uiso 1 1 calc DGR . . . .
HC H -0.0601 0.2338 1.1198 0.547 Uiso 1 1 calc GR . . . .
HD H -0.0487 0.1612 1.1339 0.547 Uiso 1 1 calc GR . . . .
C03L C 0.5710(4) 0.7329(3) 0.3181(4) 0.1735(10) Uani 1 1 d . U . . .
H1AA H 0.5828 0.7229 0.3632 0.260 Uiso 1 1 calc GR . . . .
HE H 0.6239 0.7672 0.3063 0.260 Uiso 1 1 calc GR . . . .
HF H 0.5582 0.6914 0.2909 0.260 Uiso 1 1 calc GR . . . .
C03M C 0.2400(5) 0.7967(2) 0.2133(4) 0.219(3) Uani 1 1 d . . . . .
H2AA H 0.2552 0.8037 0.2600 0.329 Uiso 1 1 calc GR . . . .
HG H 0.1904 0.8145 0.1991 0.329 Uiso 1 1 calc GR . . . .
HH H 0.2925 0.8204 0.1929 0.329 Uiso 1 1 calc GR . . . .
C03O C 0.6682(6) 0.4328(5) 1.1038(6) 0.3065(11) Uani 1 1 d D U . . .
H3AA H 0.6825 0.4097 1.1421 0.460 Uiso 1 1 calc GR . . . .
HI H 0.7081 0.4796 1.1071 0.460 Uiso 1 1 calc GR . . . .
HJ H 0.6765 0.4091 1.0656 0.460 Uiso 1 1 calc GR . . . .
C03P C 0.3304(6) 0.6224(5) 0.0728(3) 0.245(4) Uani 1 1 d . . . . .
H4AA H 0.3007 0.5765 0.0851 0.367 Uiso 1 1 calc GR . . . .
HK H 0.3558 0.6199 0.0330 0.367 Uiso 1 1 calc GR . . . .
HL H 0.2865 0.6473 0.0661 0.367 Uiso 1 1 calc GR . . . .
C03Q C 0.5408(6) 0.4888(4) 1.1048(5) 0.2338(10) Uani 1 1 d . U . . .
H5AA H 0.4829 0.4743 1.1213 0.351 Uiso 1 1 calc GR . . . .
HM H 0.5332 0.5074 1.0628 0.351 Uiso 1 1 calc GR . . . .
HN H 0.5842 0.5236 1.1346 0.351 Uiso 1 1 calc GR . . . .
C03S C 0.4940(5) 0.6772(7) 0.1223(3) 0.336(7) Uani 1 1 d . . . . .
H6AA H 0.5058 0.6678 0.0790 0.504 Uiso 1 1 calc GR . . . .
HO H 0.5214 0.6518 0.1529 0.504 Uiso 1 1 calc GR . . . .
HP H 0.5198 0.7258 0.1339 0.504 Uiso 1 1 calc GR . . . .
C6 C 0.5079(4) 0.7607(3) 0.5220(3) 0.1375(3) Uani 1 1 d . U . . .
H6 H 0.5650 0.7961 0.5154 0.165 Uiso 1 1 calc R . . . .
C9 C 0.5273(4) 0.7035(3) 0.5545(3) 0.1375(3) Uani 1 1 d . U . . .
H9A H 0.4722 0.6737 0.5680 0.206 Uiso 1 1 calc GR . . . .
H9B H 0.5726 0.7207 0.5922 0.206 Uiso 1 1 calc GR . . . .
H9C H 0.5501 0.6779 0.5249 0.206 Uiso 1 1 calc GR . . . .
C19 C 0.4744(12) 0.8047(6) 0.2553(6) 0.0489(10) Uani 0.125(6) 1 d D U . A 1
H19A H 0.4890 0.7875 0.2158 0.073 Uiso 0.125(6) 1 calc GR . . A 1
H19B H 0.5141 0.8511 0.2664 0.073 Uiso 0.125(6) 1 calc GR . . A 1
H19C H 0.4117 0.8046 0.2488 0.073 Uiso 0.125(6) 1 calc GR . . A 1
C26 C 0.5229(3) 0.0254(2) 1.1955(2) 0.1228(3) Uani 1 1 d D U . . .
H26A H 0.5079 0.0395 1.1524 0.184 Uiso 1 1 calc GR . . . .
H26B H 0.5120 -0.0238 1.1938 0.184 Uiso 1 1 calc GR . . . .
H26C H 0.5864 0.0485 1.2111 0.184 Uiso 1 1 calc GR . . . .
C28 C 0.4482(4) 0.7935(3) 0.5690(3) 0.1375(3) Uani 1 1 d . U . . .
H28A H 0.4245 0.8259 0.5450 0.206 Uiso 1 1 calc GR . . . .
H28B H 0.4877 0.8168 0.6077 0.206 Uiso 1 1 calc GR . . . .
H28C H 0.3982 0.7568 0.5813 0.206 Uiso 1 1 calc GR . . . .
C8 C 0.64620(12) 0.50517(11) 0.43366(11) 0.255(3) Uani 1 1 d . . . . .
H8 H 0.6737 0.4986 0.4748 0.306 Uiso 1 1 calc R . . . .
C02S C 0.68663(14) 0.49869(15) 0.37835(12) 0.156(2) Uani 1 1 d G . . . .
H02T H 0.7412 0.4878 0.3824 0.188 Uiso 1 1 calc R . . . .
C02R C 0.64547(19) 0.50855(19) 0.31693(11) 0.168(2) Uani 1 1 d G . . . .
H02 H 0.6725 0.5042 0.2799 0.202 Uiso 1 1 calc R . . . .
C02H C 0.56387(19) 0.52488(19) 0.31081(11) 0.1226(15) Uani 1 1 d G . . . .
H7AA H 0.5363 0.5315 0.2697 0.147 Uiso 1 1 calc R . . . .
C01M C 0.52343(16) 0.53136(17) 0.36612(13) 0.0747(9) Uani 1 1 d G . . . .
C03C C 0.56459(14) 0.52150(14) 0.42754(11) 0.175(2) Uani 1 1 d G . . . .
H8AA H 0.5375 0.5258 0.4645 0.209 Uiso 1 1 calc R . . . .
C3 C 0.3950(3) -0.0134(2) 1.2495(2) 0.1228(3) Uani 1 1 d D U . . .
H3A H 0.3468 0.0011 1.2642 0.184 Uiso 1 1 calc GR . . . .
H3B H 0.4163 -0.0403 1.2820 0.184 Uiso 1 1 calc GR . . . .
H3C H 0.3720 -0.0410 1.2092 0.184 Uiso 1 1 calc GR . . . .
C0AA C 0.2656(8) 0.7894(5) 0.4109(6) 0.2790(5) Uani 1 1 d . U . . .
H0AB H 0.2246 0.7976 0.3737 0.335 Uiso 1 1 calc R . . . .
C13 C 0.2020(9) 0.7977(6) 0.4604(7) 0.3340(11) Uani 1 1 d . U . . .
H13A H 0.1631 0.7530 0.4691 0.501 Uiso 1 1 calc GR . . . .
H13B H 0.1650 0.8251 0.4424 0.501 Uiso 1 1 calc GR . . . .
H13C H 0.2385 0.8203 0.5003 0.501 Uiso 1 1 calc GR . . . .
C40 C 0.3575(12) 0.8605(8) 0.3951(9) 0.4501(11) Uani 1 1 d . U . . .
H40A H 0.3465 0.9026 0.4077 0.675 Uiso 1 1 calc GR . . . .
H40B H 0.3628 0.8596 0.3492 0.675 Uiso 1 1 calc GR . . . .
H40C H 0.4133 0.8581 0.4198 0.675 Uiso 1 1 calc GR . . . .
C19A C 0.4930(6) 0.8277(4) 0.3216(6) 0.349(5) Uani 0.875(6) 1 d . . . A 2
H19D H 0.4488 0.8402 0.2913 0.524 Uiso 0.875(6) 1 calc GR . . A 2
H19E H 0.5535 0.8570 0.3171 0.524 Uiso 0.875(6) 1 calc GR . . A 2
H19F H 0.4808 0.8334 0.3655 0.524 Uiso 0.875(6) 1 calc GR . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 N01D 2.036(2) . ?
Zn01 N01D 2.036(2) 2_556 ?
Zn01 N01E 2.0510(18) 2_556 ?
Zn01 N01E 2.0509(18) . ?
Co02 O00G 1.9364(16) . ?
Co02 O00L 1.9369(18) . ?
Co02 O00O 1.9329(19) . ?
Co02 N01A 2.0808(19) . ?
Co03 O00H 1.9455(16) . ?
Co03 O00S 1.9546(19) . ?
Co03 O00U 1.9383(19) . ?
Co03 N018 2.074(2) . ?
Ti04 Ti06 3.1186(7) . ?
Ti04 Ti09 3.1194(7) . ?
Ti04 O00P 1.9729(18) . ?
Ti04 O00Q 1.9711(16) . ?
Ti04 O00X 2.0091(18) . ?
Ti04 O013 1.755(3) . ?
Ti04 O017 2.0034(18) . ?
Ti04 O019 2.0205(18) . ?
Ti05 Ti07 3.1143(6) . ?
Ti05 Ti08 3.0961(7) . ?
Ti05 O00K 1.9609(19) . ?
Ti05 O00T 1.9889(15) . ?
Ti05 O00W 1.969(2) . ?
Ti05 O011 2.012(2) . ?
Ti05 O012 1.7755(18) . ?
Ti05 O016 2.035(2) . ?
Ti06 Ti09 3.1079(7) . ?
Ti06 O00M 1.9669(16) . ?
Ti06 O00R 1.971(2) . ?
Ti06 O00X 2.0072(16) . ?
Ti06 O014 1.7709(19) . ?
Ti06 O017 2.035(2) . ?
Ti06 O01B 2.0454(18) . ?
Ti07 Ti08 3.1201(7) . ?
Ti07 O00I 1.9909(15) . ?
Ti07 O00N 1.9749(19) . ?
Ti07 O00T 1.9946(17) . ?
Ti07 O00Y 1.760(2) . ?
Ti07 O010 2.016(2) . ?
Ti07 O011 2.0111(17) . ?
Ti08 O00J 1.9549(16) . ?
Ti08 O00T 1.9750(17) . ?
Ti08 O00Z 1.962(2) . ?
Ti08 O010 2.049(2) . ?
Ti08 O016 2.0118(18) . ?
Ti08 O01C 1.755(4) . ?
Ti09 O00V 1.9619(19) . ?
Ti09 O00X 1.9782(15) . ?
Ti09 O015 1.966(2) . ?
Ti09 O019 2.044(2) . ?
Ti09 O01B 2.009(2) . ?
Ti09 O01F 1.755(3) . ?
P00A O00G 1.5138(17) . ?
P00A O00I 1.5419(19) . ?
P00A O00J 1.5317(19) . ?
P00A C01H 1.787(2) . ?
P00B O00H 1.5166(18) . ?
P00B O00M 1.5307(18) . ?
P00B O00Q 1.5385(19) . ?
P00B C01N 1.804(2) . ?
P00C O00K 1.5367(17) . ?
P00C O00N 1.536(2) . ?
P00C O00O 1.4993(19) . ?
P00C C020 1.800(3) . ?
P00D O00L 1.5143(17) . ?
P00D O00W 1.5346(19) . ?
P00D O00Z 1.545(2) . ?
P00D C01W 1.797(3) . ?
P00E O00P 1.545(2) . ?
P00E O00S 1.5021(19) . ?
P00E O00V 1.5320(19) . ?
P00E C01Z 1.796(3) . ?
P00F O00R 1.5338(19) . ?
P00F O00U 1.5085(18) . ?
P00F O015 1.534(2) . ?
P00F C01M 1.784(2) . ?
O00Y C030 1.431(7) . ?
O010 C033 1.452(4) . ?
O011 C02M 1.492(4) . ?
O012 C039 1.370(5) . ?
O013 C03H 1.445(5) . ?
O014 C038 1.397(5) . ?
O016 C02Z 1.436(4) . ?
O017 C02N 1.440(4) . ?
N018 C026 1.309(4) . ?
N018 C028 1.325(4) . ?
O019 C0AA 1.365(12) . ?
N01A C01P 1.328(3) . ?
N01A C01R 1.325(4) . ?
O01B C034 1.403(4) . ?
O01C C03A 1.467(6) . ?
N01D C01Y 1.358(3) 2_556 ?
N01D C021 1.370(3) . ?
N01E C01S 1.381(3) . ?
N01E C01X 1.359(3) . ?
O01F C6 1.497(6) . ?
C01G C01O 1.393(4) . ?
C01G C01Q 1.392(4) . ?
C01G C01T 1.510(3) . ?
C01H C01L 1.376(3) . ?
C01H C022 1.408(4) . ?
C01I C01U 1.493(3) . ?
C01I C024 1.333(5) . ?
C01I C029 1.348(5) . ?
C01J C01K 1.351(4) . ?
C01J C01S 1.471(3) . ?
C01K C01X 1.433(3) . ?
C01L C023 1.387(4) . ?
C01N C02B 1.351(4) . ?
C01N C02G 1.386(5) . ?
C01O C01R 1.377(4) . ?
C01P C01Q 1.371(4) . ?
C01S C01T 1.388(3) . ?
C01T C021 1.378(3) . ?
C01U C01X 1.397(3) . ?
C01U C01Y 1.425(3) . ?
C01V C01Z 1.394(4) . ?
C01V C02D 1.398(5) . ?
C01W C02A 1.389(4) . ?
C01W C02O 1.332(5) . ?
C01Y N01D 1.359(3) 2_556 ?
C01Y C027 1.431(4) . ?
C01Z C02Y 1.360(5) . ?
C020 C02J 1.368(5) . ?
C020 C02K 1.399(5) . ?
C021 C025 1.456(4) 2_556 ?
C022 C02I 1.326(5) . ?
C023 C02C 1.351(5) . ?
C024 C028 1.390(4) . ?
C025 C021 1.456(4) 2_556 ?
C025 C027 1.325(4) . ?
C026 C029 1.372(4) . ?
C02A C02F 1.354(5) . ?
C02B C02E 1.411(5) . ?
C02C C02I 1.432(5) . ?
C02D C02P 1.349(6) . ?
C02E C02Q 1.289(7) . ?
C02F C02L 1.421(7) . ?
C02G C02V 1.455(6) . ?
C02J C02W 1.394(6) . ?
C02K C02X 1.452(7) . ?
C02L C031 1.330(6) . ?
C02M C02T 1.382(7) . ?
C02M C037 1.522(6) . ?
C02N C03B 1.466(5) . ?
C02N C03M 1.456(6) . ?
C02O C031 1.410(6) . ?
C02P C035 1.387(6) . ?
C02Q C02V 1.379(7) . ?
C02U C02W 1.268(8) . ?
C02U C02X 1.350(8) . ?
C02Y C035 1.359(6) . ?
C02Z C036 1.437(7) . ?
C02Z C03G 1.451(7) . ?
C030 C032 1.449(8) . ?
C030 C03K 1.297(12) . ?
C033 C03E 1.498(6) . ?
C033 C03I 1.286(6) . ?
C034 C03L 1.555(8) . ?
C034 C19 1.460(12) . ?
C034 C19A 1.362(9) . ?
C038 C03P 1.431(8) . ?
C038 C03S 1.354(8) . ?
C039 C03O 1.467(10) . ?
C039 C03Q 1.383(11) . ?
C03A C26 1.460(7) . ?
C03A C3 1.365(6) . ?
C03D C03H 1.320(5) . ?
C03F C03H 1.342(6) . ?
C6 C9 1.442(8) . ?
C6 C28 1.678(8) . ?
C8 C02S 1.3900 . ?
C8 C03C 1.3900 . ?
C02S C02R 1.3900 . ?
C02R C02H 1.3900 . ?
C02H C01M 1.3900 . ?
C01M C03C 1.3900 . ?
C0AA C13 1.543(18) . ?
C0AA C40 1.758(18) . ?

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
N01D Zn01 N01D 180.0 . 2_556 ?
N01D Zn01 N01E 90.49(8) 2_556 . ?
N01D Zn01 N01E 90.49(8) . 2_556 ?
N01D Zn01 N01E 89.51(8) . . ?
N01D Zn01 N01E 89.51(8) 2_556 2_556 ?
N01E Zn01 N01E 180.00(9) . 2_556 ?
O00G Co02 O00L 121.94(8) . . ?
O00G Co02 N01A 96.43(7) . . ?
O00L Co02 N01A 103.21(8) . . ?
O00O Co02 O00G 118.51(8) . . ?
O00O Co02 O00L 114.54(8) . . ?
O00O Co02 N01A 92.56(8) . . ?
O00H Co03 O00S 120.43(8) . . ?
O00H Co03 N018 100.14(8) . . ?
O00S Co03 N018 91.75(8) . . ?
O00U Co03 O00H 114.98(8) . . ?
O00U Co03 O00S 121.63(8) . . ?
O00U Co03 N018 95.55(9) . . ?
Ti06 Ti04 Ti09 59.765(16) . . ?
O00P Ti04 Ti06 126.50(6) . . ?
O00P Ti04 Ti09 81.38(5) . . ?
O00P Ti04 O00X 87.64(7) . . ?
O00P Ti04 O017 165.63(8) . . ?
O00P Ti04 O019 86.35(7) . . ?
O00Q Ti04 Ti06 81.52(5) . . ?
O00Q Ti04 Ti09 124.92(6) . . ?
O00Q Ti04 O00P 94.63(7) . . ?
O00Q Ti04 O00X 87.00(7) . . ?
O00Q Ti04 O017 87.72(7) . . ?
O00Q Ti04 O019 164.77(9) . . ?
O00X Ti04 Ti06 39.04(5) . . ?
O00X Ti04 Ti09 38.17(4) . . ?
O00X Ti04 O019 77.85(8) . . ?
O013 Ti04 Ti06 140.66(10) . . ?
O013 Ti04 Ti09 140.25(9) . . ?
O013 Ti04 O00P 92.78(11) . . ?
O013 Ti04 O00Q 94.65(10) . . ?
O013 Ti04 O00X 178.26(9) . . ?
O013 Ti04 O017 101.17(11) . . ?
O013 Ti04 O019 100.49(10) . . ?
O017 Ti04 Ti06 39.83(6) . . ?
O017 Ti04 Ti09 85.64(5) . . ?
O017 Ti04 O00X 78.32(7) . . ?
O017 Ti04 O019 87.72(8) . . ?
O019 Ti04 Ti06 85.68(6) . . ?
O019 Ti04 Ti09 40.16(6) . . ?
Ti08 Ti05 Ti07 60.317(16) . . ?
O00K Ti05 Ti07 81.64(5) . . ?
O00K Ti05 Ti08 125.60(5) . . ?
O00K Ti05 O00T 87.47(7) . . ?
O00K Ti05 O00W 93.09(8) . . ?
O00K Ti05 O011 88.26(8) . . ?
O00K Ti05 O016 165.03(7) . . ?
O00T Ti05 Ti07 38.64(5) . . ?
O00T Ti05 Ti08 38.48(5) . . ?
O00T Ti05 O011 77.21(7) . . ?
O00T Ti05 O016 77.65(7) . . ?
O00W Ti05 Ti07 125.33(5) . . ?
O00W Ti05 Ti08 81.20(5) . . ?
O00W Ti05 O00T 87.02(7) . . ?
O00W Ti05 O011 164.10(7) . . ?
O00W Ti05 O016 87.78(8) . . ?
O011 Ti05 Ti07 39.26(5) . . ?
O011 Ti05 Ti08 85.14(6) . . ?
O011 Ti05 O016 86.91(8) . . ?
O012 Ti05 Ti07 137.53(8) . . ?
O012 Ti05 Ti08 139.83(7) . . ?
O012 Ti05 O00K 94.55(9) . . ?
O012 Ti05 O00T 175.35(9) . . ?
O012 Ti05 O00W 97.04(9) . . ?
O012 Ti05 O011 98.64(9) . . ?
O012 Ti05 O016 100.18(9) . . ?
O016 Ti05 Ti07 85.67(6) . . ?
O016 Ti05 Ti08 39.81(5) . . ?
Ti09 Ti06 Ti04 60.129(16) . . ?
O00M Ti06 Ti04 81.51(6) . . ?
O00M Ti06 Ti09 125.64(5) . . ?
O00M Ti06 O00R 93.74(8) . . ?
O00M Ti06 O00X 87.45(6) . . ?
O00M Ti06 O017 87.12(7) . . ?
O00M Ti06 O01B 164.49(8) . . ?
O00R Ti06 Ti04 125.82(6) . . ?
O00R Ti06 Ti09 81.55(6) . . ?
O00R Ti06 O00X 87.02(7) . . ?
O00R Ti06 O017 164.57(8) . . ?
O00R Ti06 O01B 88.36(8) . . ?
O00X Ti06 Ti04 39.08(5) . . ?
O00X Ti06 Ti09 38.42(4) . . ?
O00X Ti06 O017 77.62(7) . . ?
O00X Ti06 O01B 77.30(7) . . ?
O014 Ti06 Ti04 137.16(8) . . ?
O014 Ti06 Ti09 137.88(6) . . ?
O014 Ti06 O00M 96.48(8) . . ?
O014 Ti06 O00R 97.01(9) . . ?
O014 Ti06 O00X 174.15(9) . . ?
O014 Ti06 O017 98.20(9) . . ?
O014 Ti06 O01B 98.51(8) . . ?
O017 Ti06 Ti04 39.08(5) . . ?
O017 Ti06 Ti09 85.43(5) . . ?
O017 Ti06 O01B 86.84(8) . . ?
O01B Ti06 Ti04 84.80(6) . . ?
O01B Ti06 Ti09 39.53(6) . . ?
Ti05 Ti07 Ti08 59.551(15) . . ?
O00I Ti07 Ti05 125.25(6) . . ?
O00I Ti07 Ti08 80.87(5) . . ?
O00I Ti07 O00T 86.97(7) . . ?
O00I Ti07 O010 85.98(7) . . ?
O00I Ti07 O011 163.74(8) . . ?
O00N Ti07 Ti05 81.10(5) . . ?
O00N Ti07 Ti08 124.17(6) . . ?
O00N Ti07 O00I 93.97(7) . . ?
O00N Ti07 O00T 86.50(7) . . ?
O00N Ti07 O010 164.24(8) . . ?
O00N Ti07 O011 88.36(7) . . ?
O00T Ti07 Ti05 38.51(4) . . ?
O00T Ti07 Ti08 37.96(5) . . ?
O00T Ti07 O010 77.76(8) . . ?
O00T Ti07 O011 77.10(7) . . ?
O00Y Ti07 Ti05 139.84(6) . . ?
O00Y Ti07 Ti08 142.49(7) . . ?
O00Y Ti07 O00I 94.68(8) . . ?
O00Y Ti07 O00N 93.20(9) . . ?
O00Y Ti07 O00T 178.35(8) . . ?
O00Y Ti07 O010 102.51(9) . . ?
O00Y Ti07 O011 101.27(9) . . ?
O010 Ti07 Ti05 86.06(6) . . ?
O010 Ti07 Ti08 40.25(6) . . ?
O011 Ti07 Ti05 39.28(6) . . ?
O011 Ti07 Ti08 84.50(6) . . ?
O011 Ti07 O010 87.45(8) . . ?
Ti05 Ti08 Ti07 60.132(15) . . ?
O00J Ti08 Ti05 126.13(6) . . ?
O00J Ti08 Ti07 81.75(6) . . ?
O00J Ti08 O00T 87.62(7) . . ?
O00J Ti08 O00Z 92.97(8) . . ?
O00J Ti08 O010 86.66(8) . . ?
O00J Ti08 O016 165.95(8) . . ?
O00T Ti08 Ti05 38.80(4) . . ?
O00T Ti08 Ti07 38.41(5) . . ?
O00T Ti08 O010 77.42(7) . . ?
O00T Ti08 O016 78.53(7) . . ?
O00Z Ti08 Ti05 82.11(6) . . ?
O00Z Ti08 Ti07 125.64(6) . . ?
O00Z Ti08 O00T 87.58(8) . . ?
O00Z Ti08 O010 165.00(8) . . ?
O00Z Ti08 O016 88.80(8) . . ?
O010 Ti08 Ti05 86.00(6) . . ?
O010 Ti08 Ti07 39.47(5) . . ?
O016 Ti08 Ti05 40.38(6) . . ?
O016 Ti08 Ti07 85.90(6) . . ?
O016 Ti08 O010 88.05(8) . . ?
O01C Ti08 Ti05 139.70(10) . . ?
O01C Ti08 Ti07 139.61(12) . . ?
O01C Ti08 O00J 94.08(11) . . ?
O01C Ti08 O00T 177.16(13) . . ?
O01C Ti08 O00Z 94.60(13) . . ?
O01C Ti08 O010 100.39(13) . . ?
O01C Ti08 O016 99.67(11) . . ?
Ti06 Ti09 Ti04 60.106(15) . . ?
O00V Ti09 Ti04 81.21(6) . . ?
O00V Ti09 Ti06 126.46(5) . . ?
O00V Ti09 O00X 87.51(7) . . ?
O00V Ti09 O015 94.57(9) . . ?
O00V Ti09 O019 86.24(9) . . ?
O00V Ti09 O01B 165.64(8) . . ?
O00X Ti09 Ti04 38.88(5) . . ?
O00X Ti09 Ti06 39.09(5) . . ?
O00X Ti09 O019 77.99(7) . . ?
O00X Ti09 O01B 78.81(7) . . ?
O015 Ti09 Ti04 125.07(5) . . ?
O015 Ti09 Ti06 81.39(6) . . ?
O015 Ti09 O00X 86.45(7) . . ?
O015 Ti09 O019 164.38(8) . . ?
O015 Ti09 O01B 88.99(9) . . ?
O019 Ti09 Ti04 39.60(5) . . ?
O019 Ti09 Ti06 85.58(6) . . ?
O01B Ti09 Ti04 85.36(6) . . ?
O01B Ti09 Ti06 40.39(5) . . ?
O01B Ti09 O019 86.64(9) . . ?
O01F Ti09 Ti04 139.63(14) . . ?
O01F Ti09 Ti06 139.57(13) . . ?
O01F Ti09 O00V 93.93(14) . . ?
O01F Ti09 O00X 177.72(14) . . ?
O01F Ti09 O015 95.18(15) . . ?
O01F Ti09 O019 100.33(15) . . ?
O01F Ti09 O01B 99.61(14) . . ?
O00G P00A O00I 112.05(10) . . ?
O00G P00A O00J 112.70(11) . . ?
O00G P00A C01H 107.46(10) . . ?
O00I P00A C01H 109.09(11) . . ?
O00J P00A O00I 110.39(10) . . ?
O00J P00A C01H 104.80(11) . . ?
O00H P00B O00M 112.55(11) . . ?
O00H P00B O00Q 111.87(10) . . ?
O00H P00B C01N 107.90(11) . . ?
O00M P00B O00Q 111.56(10) . . ?
O00M P00B C01N 106.27(11) . . ?
O00Q P00B C01N 106.26(12) . . ?
O00K P00C C020 108.25(11) . . ?
O00N P00C O00K 110.43(10) . . ?
O00N P00C C020 107.88(13) . . ?
O00O P00C O00K 112.18(11) . . ?
O00O P00C O00N 113.20(10) . . ?
O00O P00C C020 104.53(13) . . ?
O00L P00D O00W 113.57(11) . . ?
O00L P00D O00Z 111.76(10) . . ?
O00L P00D C01W 106.96(12) . . ?
O00W P00D O00Z 110.19(11) . . ?
O00W P00D C01W 107.56(12) . . ?
O00Z P00D C01W 106.40(13) . . ?
O00P P00E C01Z 106.87(14) . . ?
O00S P00E O00P 112.06(10) . . ?
O00S P00E O00V 112.67(12) . . ?
O00S P00E C01Z 109.12(13) . . ?
O00V P00E O00P 110.23(10) . . ?
O00V P00E C01Z 105.52(12) . . ?
O00R P00F O015 110.74(12) . . ?
O00R P00F C01M 106.07(12) . . ?
O00U P00F O00R 112.48(10) . . ?
O00U P00F O015 111.53(11) . . ?
O00U P00F C01M 108.88(14) . . ?
O015 P00F C01M 106.82(13) . . ?
P00A O00G Co02 125.96(9) . . ?
P00B O00H Co03 125.10(9) . . ?
P00A O00I Ti07 127.17(10) . . ?
P00A O00J Ti08 127.96(11) . . ?
P00C O00K Ti05 126.18(10) . . ?
P00D O00L Co02 124.93(12) . . ?
P00B O00M Ti06 126.53(10) . . ?
P00C O00N Ti07 126.63(11) . . ?
P00C O00O Co02 129.70(11) . . ?
P00E O00P Ti04 126.76(11) . . ?
P00B O00Q Ti04 126.52(10) . . ?
P00F O00R Ti06 126.73(12) . . ?
P00E O00S Co03 124.78(11) . . ?
Ti05 O00T Ti07 102.85(7) . . ?
Ti08 O00T Ti05 102.72(7) . . ?
Ti08 O00T Ti07 103.63(7) . . ?
P00F O00U Co03 125.55(12) . . ?
P00E O00V Ti09 127.76(11) . . ?
P00D O00W Ti05 127.98(10) . . ?
Ti06 O00X Ti04 101.88(7) . . ?
Ti09 O00X Ti04 102.94(8) . . ?
Ti09 O00X Ti06 102.49(7) . . ?
C030 O00Y Ti07 156.8(3) . . ?
P00D O00Z Ti08 127.14(12) . . ?
Ti07 O010 Ti08 100.28(8) . . ?
C033 O010 Ti07 128.6(3) . . ?
C033 O010 Ti08 127.1(3) . . ?
Ti07 O011 Ti05 101.46(8) . . ?
C02M O011 Ti05 126.10(18) . . ?
C02M O011 Ti07 130.24(19) . . ?
C039 O012 Ti05 166.5(3) . . ?
C03H O013 Ti04 151.7(2) . . ?
C038 O014 Ti06 168.5(3) . . ?
P00F O015 Ti09 127.52(12) . . ?
Ti08 O016 Ti05 99.81(8) . . ?
C02Z O016 Ti05 130.9(2) . . ?
C02Z O016 Ti08 127.7(2) . . ?
Ti04 O017 Ti06 101.09(8) . . ?
C02N O017 Ti04 130.3(2) . . ?
C02N O017 Ti06 127.5(2) . . ?
C026 N018 Co03 122.3(2) . . ?
C026 N018 C028 115.7(2) . . ?
C028 N018 Co03 121.7(2) . . ?
Ti04 O019 Ti09 100.24(9) . . ?
C0AA O019 Ti04 129.1(5) . . ?
C0AA O019 Ti09 127.8(5) . . ?
C01P N01A Co02 117.70(18) . . ?
C01R N01A Co02 123.81(17) . . ?
C01R N01A C01P 117.0(2) . . ?
Ti09 O01B Ti06 100.08(8) . . ?
C034 O01B Ti06 130.1(2) . . ?
C034 O01B Ti09 129.0(2) . . ?
C03A O01C Ti08 160.8(3) . . ?
C01Y N01D Zn01 126.13(16) 2_556 . ?
C01Y N01D C021 106.6(2) 2_556 . ?
C021 N01D Zn01 127.04(16) . . ?
C01S N01E Zn01 126.14(16) . . ?
C01X N01E Zn01 126.95(15) . . ?
C01X N01E C01S 106.87(18) . . ?
C6 O01F Ti09 151.7(3) . . ?
C01O C01G C01T 123.5(2) . . ?
C01Q C01G C01O 116.1(2) . . ?
C01Q C01G C01T 120.4(2) . . ?
C01L C01H P00A 122.6(2) . . ?
C01L C01H C022 117.3(2) . . ?
C022 C01H P00A 120.03(19) . . ?
C024 C01I C01U 122.3(3) . . ?
C024 C01I C029 114.9(3) . . ?
C029 C01I C01U 122.8(3) . . ?
C01K C01J C01S 107.2(2) . . ?
C01J C01K C01X 106.8(2) . . ?
C01H C01L C023 121.5(3) . . ?
C02B C01N P00B 119.6(2) . . ?
C02B C01N C02G 120.5(3) . . ?
C02G C01N P00B 119.8(2) . . ?
C01R C01O C01G 119.5(3) . . ?
N01A C01P C01Q 123.4(3) . . ?
C01P C01Q C01G 120.0(3) . . ?
N01A C01R C01O 123.7(3) . . ?
N01E C01S C01J 108.1(2) . . ?
N01E C01S C01T 125.6(2) . . ?
C01T C01S C01J 126.2(2) . . ?
C01S C01T C01G 117.4(2) . . ?
C021 C01T C01G 116.7(2) . . ?
C021 C01T C01S 126.0(2) . . ?
C01X C01U C01I 118.0(2) . . ?
C01X C01U C01Y 126.4(2) . . ?
C01Y C01U C01I 115.7(2) . . ?
C01Z C01V C02D 120.2(3) . . ?
C02A C01W P00D 122.5(3) . . ?
C02O C01W P00D 119.7(2) . . ?
C02O C01W C02A 117.7(3) . . ?
N01E C01X C01K 110.9(2) . . ?
N01E C01X C01U 124.5(2) . . ?
C01U C01X C01K 124.5(2) . . ?
N01D C01Y C01U 125.2(2) 2_556 . ?
N01D C01Y C027 110.2(2) 2_556 . ?
C01U C01Y C027 124.5(2) . . ?
C01V C01Z P00E 120.3(2) . . ?
C02Y C01Z P00E 122.2(3) . . ?
C02Y C01Z C01V 117.5(3) . . ?
C02J C020 P00C 118.7(3) . . ?
C02J C020 C02K 119.3(3) . . ?
C02K C020 P00C 121.9(3) . . ?
N01D C021 C01T 125.6(2) . . ?
N01D C021 C025 108.4(2) . 2_556 ?
C01T C021 C025 125.9(2) . 2_556 ?
C02I C022 C01H 121.9(3) . . ?
C02C C023 C01L 120.3(3) . . ?
C01I C024 C028 121.6(3) . . ?
C027 C025 C021 107.4(2) . 2_556 ?
N018 C026 C029 123.0(3) . . ?
C025 C027 C01Y 107.3(3) . . ?
N018 C028 C024 122.6(3) . . ?
C01I C029 C026 122.2(3) . . ?
C02F C02A C01W 122.8(4) . . ?
C01N C02B C02E 120.9(4) . . ?
C023 C02C C02I 118.8(3) . . ?
C02P C02D C01V 120.9(3) . . ?
C02Q C02E C02B 120.2(4) . . ?
C02A C02F C02L 117.6(3) . . ?
C01N C02G C02V 116.5(4) . . ?
C022 C02I C02C 120.0(3) . . ?
C020 C02J C02W 121.5(4) . . ?
C020 C02K C02X 114.3(4) . . ?
C031 C02L C02F 119.2(4) . . ?
O011 C02M C037 105.8(3) . . ?
C02T C02M O011 114.4(3) . . ?
C02T C02M C037 121.4(4) . . ?
O017 C02N C03B 111.8(3) . . ?
O017 C02N C03M 111.1(3) . . ?
C03M C02N C03B 127.7(5) . . ?
C01W C02O C031 120.6(3) . . ?
C02D C02P C035 118.4(4) . . ?
C02E C02Q C02V 121.7(4) . . ?
C02W C02U C02X 119.8(5) . . ?
C02Q C02V C02G 119.6(4) . . ?
C02U C02W C02J 121.7(5) . . ?
C02U C02X C02K 123.4(5) . . ?
C035 C02Y C01Z 122.0(4) . . ?
O016 C02Z C036 113.4(4) . . ?
O016 C02Z C03G 111.5(3) . . ?
C036 C02Z C03G 120.4(4) . . ?
O00Y C030 C032 113.5(4) . . ?
C03K C030 O00Y 128.9(8) . . ?
C03K C030 C032 117.5(8) . . ?
C02L C031 C02O 121.0(4) . . ?
O010 C033 C03E 108.6(4) . . ?
C03I C033 O010 122.0(3) . . ?
C03I C033 C03E 127.8(4) . . ?
O01B C034 C03L 108.9(4) . . ?
O01B C034 C19 115.9(7) . . ?
C19 C034 C03L 121.8(8) . . ?
C19A C034 O01B 119.8(6) . . ?
C19A C034 C03L 123.5(5) . . ?
C02Y C035 C02P 120.8(4) . . ?
O014 C038 C03P 111.6(4) . . ?
C03S C038 O014 117.7(4) . . ?
C03S C038 C03P 128.1(6) . . ?
O012 C039 C03O 111.4(6) . . ?
O012 C039 C03Q 119.1(5) . . ?
C03Q C039 C03O 127.7(6) . . ?
C26 C03A O01C 105.7(4) . . ?
C3 C03A O01C 110.3(4) . . ?
C3 C03A C26 110.6(4) . . ?
C03D C03H O013 119.9(4) . . ?
C03D C03H C03F 121.1(4) . . ?
C03F C03H O013 119.0(4) . . ?
O01F C6 C28 103.5(4) . . ?
C9 C6 O01F 113.8(4) . . ?
C9 C6 C28 107.8(5) . . ?
C02S C8 C03C 120.0 . . ?
C02R C02S C8 120.0 . . ?
C02S C02R C02H 120.0 . . ?
C01M C02H C02R 120.0 . . ?
C02H C01M P00F 120.82(13) . . ?
C03C C01M P00F 119.15(13) . . ?
C03C C01M C02H 120.0 . . ?
C01M C03C C8 120.0 . . ?
O019 C0AA C13 128.4(9) . . ?
O019 C0AA C40 110.8(10) . . ?
C13 C0AA C40 120.2(10) . . ?

_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 -0.500 0.000 0.500 939.5 315.4 ?
2 -0.037 0.283 0.972 12.6 2.6 ?
3 0.037 0.717 0.028 12.6 2.6 ?
4 0.276 0.295 0.689 53.4 15.8 ?
5 0.333 0.474 -0.002 11.3 2.6 ?
6 0.461 0.836 0.139 12.4 0.0 ?
7 0.539 0.164 0.861 12.4 0.0 ?
8 0.667 0.526 0.002 11.3 2.6 ?
9 0.724 0.705 0.311 53.4 15.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.583
_oxdiff_exptl_absorpt_empirical_full_min 0.705
####################################################################### 
# 
# 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-149
_database_code_depnum_ccdc_archive 'CCDC 2064349'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2018-01-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 O17 P4 Ti3 Zn1'
_chemical_formula_sum            'C54 H72 O17 P4 Ti3 Zn'
_chemical_formula_weight         1326.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_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'
'-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                   13.537(2)
_cell_length_b                   13.537(2)
_cell_length_c                   42.946(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6815(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1641
_cell_measurement_temperature    290.69(10)
_cell_measurement_theta_max      23.4040
_cell_measurement_theta_min      3.5350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1664
_diffrn_reflns_av_unetI/netI     0.1406
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            13833
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.329
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.69(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1169
_diffrn_detector_type            EosS2
_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    -45.00  13.50   0.75   20.00    --  -13.41 -19.00  90.00   78
  2  ω     -3.00  55.50   0.75   20.00    --  -13.41  38.00-120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0205057000
_diffrn_orient_matrix_UB_12      0.0271911000
_diffrn_orient_matrix_UB_13      -0.0103306000
_diffrn_orient_matrix_UB_21      -0.0564571000
_diffrn_orient_matrix_UB_22      -0.0419316000
_diffrn_orient_matrix_UB_23      0.0034489000
_diffrn_orient_matrix_UB_31      -0.0016128000
_diffrn_orient_matrix_UB_32      0.0334532000
_diffrn_orient_matrix_UB_33      0.0125078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2403
_reflns_number_total             4008
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_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 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4008
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1931
_refine_ls_R_factor_gt           0.1375
_refine_ls_restrained_S_all      1.046
_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)+(0.0920P)²+49.0770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2677
_refine_ls_wR_factor_ref         0.3005
_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. Restrained distances
 H1-H8A
 1.85 with sigma of 0.02
 H7A-H00M
 1.85 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C00M(H00M), C1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00N(H00N), C00Q(H00Q)
3.c Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00D), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_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
Zn01 Zn 0.6667 0.3333 0.56943(4) 0.0501(5) Uani 1 3 d S T P . .
Ti02 Ti 0.81369(16) 0.36771(16) 0.65839(4) 0.0556(6) Uani 1 1 d . . . . .
P03 P 0.8320(2) 0.5492(2) 0.60903(6) 0.0494(7) Uani 1 1 d . . . . .
P004 P 0.6667 0.3333 0.49003(10) 0.0589(12) Uani 1 3 d S T P . .
O005 O 0.7846(5) 0.4908(5) 0.57812(13) 0.0505(16) Uani 1 1 d . . . . .
O006 O 0.7437(6) 0.5613(5) 0.62888(15) 0.0562(17) Uani 1 1 d . . . . .
O007 O 0.6667 0.3333 0.6390(2) 0.046(2) Uani 1 3 d S T P . .
O008 O 0.8882(5) 0.4941(5) 0.62863(14) 0.0508(15) Uani 1 1 d . . . . .
O009 O 0.7683(6) 0.4656(7) 0.68384(13) 0.068(2) Uani 1 1 d . . . . .
O00A O 0.6667 0.3333 0.5234(3) 0.069(3) Uani 1 3 d S T P . .
O00B O 0.9416(7) 0.3973(7) 0.67807(17) 0.078(2) Uani 1 1 d . . . . .
C00C C 0.8714(10) 0.5359(10) 0.4954(3) 0.074(3) Uani 1 1 d . . . . .
H00C H 0.8452 0.5408 0.5150 0.089 Uiso 1 1 calc R . . . .
C00D C 0.8024(10) 0.4422(10) 0.4757(2) 0.064(3) Uani 1 1 d . . . . .
C00E C 0.9463(10) 0.6921(9) 0.6001(3) 0.068(3) Uani 1 1 d . . . . .
C00F C 0.9785(10) 0.6205(12) 0.4853(3) 0.086(4) Uani 1 1 d . . . . .
H00F H 1.0239 0.6813 0.4984 0.103 Uiso 1 1 calc R . . . .
C00G C 1.0171(12) 0.6155(14) 0.4567(4) 0.090(4) Uani 1 1 d . . . . .
H00G H 1.0886 0.6731 0.4504 0.109 Uiso 1 1 calc R . . . .
C00H C 0.9521(15) 0.5260(16) 0.4367(4) 0.108(5) Uani 1 1 d . . . . .
H00H H 0.9795 0.5249 0.4170 0.129 Uiso 1 1 calc R . . . .
C00I C 0.8465(13) 0.4382(12) 0.4460(3) 0.084(4) Uani 1 1 d . . . . .
H00I H 0.8044 0.3767 0.4328 0.101 Uiso 1 1 calc R . . . .
C00J C 1.1265(13) 0.9054(13) 0.5890(6) 0.145(8) Uani 1 1 d . . . . .
H00J H 1.1916 0.9754 0.5853 0.174 Uiso 1 1 calc R . . . .
C00K C 1.0001(18) 0.7156(14) 0.5744(4) 0.159(9) Uani 1 1 d . . . . .
H00K H 0.9779 0.6599 0.5591 0.191 Uiso 1 1 calc R . . . .
C00L C 1.0638(18) 0.8886(16) 0.6175(5) 0.157(8) Uani 1 1 d . . . . .
H00L H 1.0834 0.9469 0.6319 0.189 Uiso 1 1 calc R . . . .
C00M C 0.8358(17) 0.5478(18) 0.7076(4) 0.132(7) Uani 1 1 d . . . . .
H00M H 0.7848 0.5796 0.7075 0.159 Uiso 1 1 calc DR . . . .
C00N C 0.9728(17) 0.7801(12) 0.6219(4) 0.131(7) Uani 1 1 d . . . . .
H00N H 0.9279 0.7645 0.6396 0.158 Uiso 1 1 calc R . . . .
C00O C 0.924(2) 0.6478(19) 0.6985(5) 0.197(12) Uani 1 1 d . . . . .
H00A H 0.9727 0.6344 0.6850 0.295 Uiso 1 1 calc GR . . . .
H00B H 0.9664 0.6900 0.7165 0.295 Uiso 1 1 calc GR . . . .
H00D H 0.8961 0.6907 0.6875 0.295 Uiso 1 1 calc GR . . . .
C00Q C 1.095(2) 0.8277(17) 0.5690(6) 0.218(15) Uani 1 1 d . . . . .
H00Q H 1.1343 0.8432 0.5502 0.262 Uiso 1 1 calc R . . . .
C1 C 1.0548(17) 0.421(3) 0.6804(7) 0.225(15) Uani 1 1 d . . . . .
H1 H 1.0711 0.4634 0.6999 0.270 Uiso 1 1 calc DR . . . .
C4 C 1.133(2) 0.513(3) 0.6626(9) 0.32(2) Uani 1 1 d . . . . .
H4A H 1.0945 0.5214 0.6447 0.479 Uiso 1 1 calc GR . . . .
H4B H 1.1932 0.5011 0.6559 0.479 Uiso 1 1 calc GR . . . .
H4C H 1.1635 0.5817 0.6749 0.479 Uiso 1 1 calc GR . . . .
C7 C 0.809(3) 0.515(2) 0.7369(4) 0.40(3) Uani 1 1 d . . . . .
H7A H 0.7277 0.4731 0.7392 0.600 Uiso 1 1 calc DGR . . . .
H7B H 0.8409 0.5803 0.7503 0.600 Uiso 1 1 calc GR . . . .
H7C H 0.8395 0.4663 0.7426 0.600 Uiso 1 1 calc GR . . . .
C8 C 1.079(3) 0.347(3) 0.6907(9) 0.30(2) Uani 1 1 d . . . . .
H8A H 1.0437 0.3196 0.7106 0.457 Uiso 1 1 calc DGR . . . .
H8B H 1.1606 0.3816 0.6929 0.457 Uiso 1 1 calc GR . . . .
H8C H 1.0522 0.2843 0.6764 0.457 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O005 1.956(6) 3_665 ?
Zn01 O005 1.956(6) 2_655 ?
Zn01 O005 1.956(7) . ?
Zn01 O00A 1.978(11) . ?
Ti02 Ti02 3.123(3) 3_665 ?
Ti02 Ti02 3.123(3) 2_655 ?
Ti02 O006 1.991(7) 3_665 ?
Ti02 O007 1.986(4) . ?
Ti02 O008 1.962(7) . ?
Ti02 O009 2.035(7) . ?
Ti02 O009 2.041(7) 3_665 ?
Ti02 O00B 1.783(8) . ?
P03 O005 1.514(6) . ?
P03 O006 1.542(7) . ?
P03 O008 1.553(7) . ?
P03 C00E 1.814(12) . ?
P004 O00A 1.432(12) . ?
P004 C00D 1.794(11) . ?
P004 C00D 1.794(11) 2_655 ?
P004 C00D 1.794(11) 3_665 ?
O006 Ti02 1.990(7) 2_655 ?
O007 Ti02 1.986(4) 3_665 ?
O007 Ti02 1.986(4) 2_655 ?
O009 Ti02 2.041(7) 2_655 ?
O009 C00M 1.448(15) . ?
O00B C1 1.404(19) . ?
C00C C00D 1.417(15) . ?
C00C C00F 1.394(15) . ?
C00D C00I 1.423(14) . ?
C00E C00K 1.272(17) . ?
C00E C00N 1.413(18) . ?
C00F C00G 1.348(18) . ?
C00G C00H 1.38(2) . ?
C00H C00I 1.384(19) . ?
C00J C00L 1.44(2) . ?
C00J C00Q 1.26(2) . ?
C00K C00Q 1.43(2) . ?
C00L C00N 1.38(2) . ?
C00M C00O 1.34(3) . ?
C00M C7 1.33(2) . ?
C1 C4 1.39(3) . ?
C1 C8 1.28(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 Zn01 O005 116.45(11) 3_665 . ?
O005 Zn01 O005 116.45(11) 3_665 2_655 ?
O005 Zn01 O005 116.45(11) . 2_655 ?
O005 Zn01 O00A 100.99(17) 3_665 . ?
O005 Zn01 O00A 100.99(17) 2_655 . ?
O005 Zn01 O00A 100.99(17) . . ?
Ti02 Ti02 Ti02 60.000(1) 2_655 3_665 ?
O006 Ti02 Ti02 81.4(2) 3_665 3_665 ?
O006 Ti02 Ti02 125.46(19) 3_665 2_655 ?
O006 Ti02 O009 165.0(3) 3_665 . ?
O006 Ti02 O009 87.6(3) 3_665 3_665 ?
O007 Ti02 Ti02 38.18(15) . 3_665 ?
O007 Ti02 Ti02 38.18(15) . 2_655 ?
O007 Ti02 O006 87.6(3) . 3_665 ?
O007 Ti02 O009 77.6(3) . . ?
O007 Ti02 O009 77.4(3) . 3_665 ?
O008 Ti02 Ti02 124.83(19) . 3_665 ?
O008 Ti02 Ti02 81.5(2) . 2_655 ?
O008 Ti02 O006 92.8(3) . 3_665 ?
O008 Ti02 O007 87.1(3) . . ?
O008 Ti02 O009 88.5(3) . . ?
O008 Ti02 O009 164.5(3) . 3_665 ?
O009 Ti02 Ti02 39.9(2) 3_665 3_665 ?
O009 Ti02 Ti02 85.7(2) . 3_665 ?
O009 Ti02 Ti02 85.6(2) 3_665 2_655 ?
O009 Ti02 Ti02 40.1(2) . 2_655 ?
O009 Ti02 O009 87.2(4) . 3_665 ?
O00B Ti02 Ti02 139.6(3) . 3_665 ?
O00B Ti02 Ti02 139.8(3) . 2_655 ?
O00B Ti02 O006 94.7(3) . 3_665 ?
O00B Ti02 O007 176.5(4) . . ?
O00B Ti02 O008 95.4(3) . . ?
O00B Ti02 O009 100.0(3) . 3_665 ?
O00B Ti02 O009 100.1(3) . . ?
O005 P03 O006 113.0(4) . . ?
O005 P03 O008 114.0(4) . . ?
O005 P03 C00E 106.5(5) . . ?
O006 P03 O008 110.1(4) . . ?
O006 P03 C00E 107.3(5) . . ?
O008 P03 C00E 105.4(5) . . ?
O00A P004 C00D 110.0(4) . 3_665 ?
O00A P004 C00D 110.0(4) . 2_655 ?
O00A P004 C00D 110.0(4) . . ?
C00D P004 C00D 108.9(4) . 2_655 ?
C00D P004 C00D 108.9(4) 3_665 . ?
C00D P004 C00D 108.9(4) 3_665 2_655 ?
P03 O005 Zn01 129.7(4) . . ?
P03 O006 Ti02 126.3(4) . 2_655 ?
Ti02 O007 Ti02 103.6(3) 3_665 2_655 ?
Ti02 O007 Ti02 103.6(3) . 2_655 ?
Ti02 O007 Ti02 103.6(3) 3_665 . ?
P03 O008 Ti02 127.6(4) . . ?
Ti02 O009 Ti02 100.0(3) . 2_655 ?
C00M O009 Ti02 131.2(10) . 2_655 ?
C00M O009 Ti02 126.8(9) . . ?
P004 O00A Zn01 180.0 . . ?
C1 O00B Ti02 155.7(15) . . ?
C00F C00C C00D 120.0(12) . . ?
C00C C00D P004 118.5(8) . . ?
C00C C00D C00I 117.9(11) . . ?
C00I C00D P004 123.6(10) . . ?
C00K C00E P03 121.8(11) . . ?
C00K C00E C00N 119.5(14) . . ?
C00N C00E P03 118.7(11) . . ?
C00G C00F C00C 120.8(14) . . ?
C00F C00G C00H 121.1(14) . . ?
C00G C00H C00I 120.4(13) . . ?
C00H C00I C00D 119.9(13) . . ?
C00Q C00J C00L 121.5(16) . . ?
C00E C00K C00Q 120.2(16) . . ?
C00N C00L C00J 115.2(18) . . ?
C00O C00M O009 118.2(16) . . ?
C7 C00M O009 116.7(19) . . ?
C7 C00M C00O 125.0(18) . . ?
C00L C00N C00E 121.4(18) . . ?
C00J C00Q C00K 121.6(18) . . ?
C4 C1 O00B 114(2) . . ?
C8 C1 O00B 122(3) . . ?
C8 C1 C4 121(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 177.6 0.0 ?
2 0.000 0.000 0.250 336.0 0.0 ?
3 0.000 0.000 0.500 177.6 0.0 ?
4 0.000 0.000 0.750 336.0 0.0 ?
5 0.333 0.667 0.119 80.6 0.0 ?
6 0.333 0.667 0.619 80.6 0.0 ?
7 0.333 0.667 0.210 16.3 0.0 ?
8 0.333 0.667 0.710 16.3 0.0 ?
9 0.667 0.333 0.381 80.6 0.0 ?
10 0.667 0.333 0.881 80.6 0.0 ?
11 0.667 0.333 0.290 16.3 0.0 ?
12 0.667 0.333 0.790 16.3 0.0 ?

_olex2_date_sample_data_collection 2017-09-27
_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 1.716
_oxdiff_exptl_absorpt_empirical_full_min 0.538
####################################################################### 
# 
# 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-150
_database_code_depnum_ccdc_archive 'CCDC 2064350'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2020-07-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H88 N2 O32 P6 Ti6 Zn2'
_chemical_formula_sum            'C44 H88 N2 O32 P6 Ti6 Zn2'
_chemical_formula_weight         1761.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C O N P Zn  Ti'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.9228(12)
_cell_length_b                   10.7876(7)
_cell_length_c                   19.2132(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.178(6)
_cell_angle_gamma                90
_cell_volume                     3916.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4831
_cell_measurement_temperature    295.9(8)
_cell_measurement_theta_max      25.5760
_cell_measurement_theta_min      3.9060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'colourless '
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17950
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.573
_diffrn_reflns_theta_min         3.496
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  58.00   1.00   26.00    --    9.17  57.00-180.00   77
  2  ω    -32.00  72.00   1.00   26.00    --    9.17  19.00 120.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0009372000
_diffrn_orient_matrix_UB_12      -0.0269555000
_diffrn_orient_matrix_UB_13      -0.0337301000
_diffrn_orient_matrix_UB_21      0.0375011000
_diffrn_orient_matrix_UB_22      -0.0024348000
_diffrn_orient_matrix_UB_23      0.0016521000
_diffrn_orient_matrix_UB_31      -0.0010796000
_diffrn_orient_matrix_UB_32      -0.0599447000
_diffrn_orient_matrix_UB_33      0.0150599000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5183
_reflns_number_total             8253
_reflns_odcompleteness_completeness 96.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.547
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8253
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1678P)²+1.8442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C00X = C18-C00X
 1.5 with sigma of 0.02
 C13-C014
 1.5 with sigma of 0.02
 C012-C00W
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C00X) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C016) \\sim Ueq, Uanis(C014) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C015) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C014(H014)
4.b Secondary CH2 refined with riding coordinates:
 C00Z(H00D,H00E)
4.c Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T)
4.d Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,
 H01H,H01I), C013(H01J,H01K,H01L), C015(H01M,H01N,H01O), C016(H01P,H01Q,H01R),
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_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
Zn01 Zn 0.15723(4) 0.77263(7) 0.21965(4) 0.0641(3) Uani 1 1 d . . . . .
Ti02 Ti 0.20079(5) 0.64472(10) 0.42619(5) 0.0593(3) Uani 1 1 d . . . . .
Ti03 Ti 0.33635(5) 0.73402(11) 0.35761(6) 0.0634(3) Uani 1 1 d . . . . .
Ti04 Ti 0.26913(6) 0.48059(10) 0.31607(6) 0.0645(3) Uani 1 1 d . . . . .
P005 P 0.10741(8) 0.54258(15) 0.30001(9) 0.0652(4) Uani 1 1 d . . . . .
P006 P 0.20550(9) 0.90880(15) 0.35878(9) 0.0693(4) Uani 1 1 d . . . . .
P007 P 0.30756(8) 0.66980(18) 0.20029(8) 0.0696(5) Uani 1 1 d . . . . .
O008 O 0.24457(17) 0.6542(3) 0.33495(17) 0.0501(8) Uani 1 1 d . . . . .
O009 O 0.11387(19) 0.5917(4) 0.3744(2) 0.0646(10) Uani 1 1 d . . . . .
O00A O 0.1755(2) 0.8216(4) 0.4138(2) 0.0693(10) Uani 1 1 d . . . . .
O00B O 0.1692(2) 0.4562(4) 0.2861(2) 0.0693(10) Uani 1 1 d . . . . .
O00C O 0.2392(2) 0.4734(4) 0.4147(2) 0.0692(11) Uani 1 1 d . . . . .
O00D O 0.3501(2) 0.7400(4) 0.2565(2) 0.0720(11) Uani 1 1 d . . . . .
O00E O 0.2426(2) 0.7374(4) 0.1734(2) 0.0744(12) Uani 1 1 d . . . . .
O00F O 0.3000(2) 0.7035(4) 0.4521(2) 0.0701(11) Uani 1 1 d . . . . .
O00G O 0.0951(2) 0.6417(4) 0.2456(2) 0.0705(11) Uani 1 1 d . . . . .
O00H O 0.2945(2) 0.5373(4) 0.2225(2) 0.0731(11) Uani 1 1 d . . . . .
O00I O 0.1661(2) 0.9034(4) 0.2890(2) 0.0753(11) Uani 1 1 d . . . . .
O00J O 0.2849(2) 0.8938(4) 0.3562(2) 0.0728(11) Uani 1 1 d . . . . .
O00K O 0.3618(2) 0.5535(5) 0.3527(2) 0.0745(12) Uani 1 1 d . . . . .
N00L N 0.0996(2) 0.8518(5) 0.1376(2) 0.0624(12) Uani 1 1 d . . . . .
O00M O 0.1684(3) 0.6264(5) 0.5086(2) 0.0868(14) Uani 1 1 d . . . . .
O00N O 0.2965(3) 0.3251(5) 0.3064(3) 0.0888(14) Uani 1 1 d . . . . .
O00O O 0.4207(2) 0.7937(5) 0.3846(3) 0.0900(15) Uani 1 1 d . . . . .
C00P C 0.0214(3) 0.9687(5) 0.0287(3) 0.0505(11) Uani 1 1 d . . . . .
C00Q C 0.0919(3) 0.9906(6) 0.0413(3) 0.0604(13) Uani 1 1 d . . . . .
H00Q H 0.1151 1.0453 0.0129 0.072 Uiso 1 1 calc R . . . .
C00R C 0.1291(3) 0.9329(6) 0.0952(3) 0.0689(16) Uani 1 1 d . . . . .
H00R H 0.1770 0.9509 0.1026 0.083 Uiso 1 1 calc R . . . .
C00S C 0.0309(3) 0.8275(7) 0.1242(4) 0.0754(18) Uani 1 1 d . . . . .
H00S H 0.0090 0.7709 0.1525 0.090 Uiso 1 1 calc R . . . .
C00T C -0.0085(3) 0.8812(6) 0.0712(4) 0.0769(18) Uani 1 1 d . . . . .
H00T H -0.0558 0.8593 0.0633 0.092 Uiso 1 1 calc R . . . .
C00U C 0.3289(6) 0.7476(12) 0.5180(5) 0.119(3) Uani 1 1 d . . . . .
H00U H 0.3769 0.7627 0.5032 0.143 Uiso 1 1 calc R . . . .
C00V C 0.3091(7) 0.2013(9) 0.2865(6) 0.127(4) Uani 1 1 d . . . . .
H00V H 0.3036 0.1496 0.3278 0.153 Uiso 1 1 calc R . . . .
C00W C 0.2280(7) 0.3698(9) 0.4591(6) 0.130(4) Uani 1 1 d D . . . .
H00W H 0.2131 0.4051 0.5029 0.156 Uiso 1 1 calc R . . . .
C00X C 0.1382(8) 0.5896(16) 0.5747(8) 0.165(5) Uani 1 1 d D U . . .
H00X H 0.1755 0.5500 0.6043 0.198 Uiso 1 1 calc R . . . .
C00Y C 0.3141(8) 0.8725(12) 0.5366(6) 0.156(5) Uani 1 1 d . . . . .
H00A H 0.3213 0.9259 0.4977 0.234 Uiso 1 1 calc GR . . . .
H00B H 0.3452 0.8969 0.5754 0.234 Uiso 1 1 calc GR . . . .
H00C H 0.2659 0.8788 0.5494 0.234 Uiso 1 1 calc GR . . . .
C00Z C 0.4306(6) 0.5045(15) 0.3437(10) 0.189(7) Uani 1 1 d . . . . .
H00D H 0.4595 0.5672 0.3230 0.227 Uiso 1 1 calc R . . . .
H00E H 0.4270 0.4344 0.3122 0.227 Uiso 1 1 calc R . . . .
C010 C 0.2881(10) 0.2970(14) 0.4776(7) 0.195(8) Uani 1 1 d . . . . .
H01A H 0.2917 0.2309 0.4445 0.293 Uiso 1 1 calc GR . . . .
H01B H 0.2836 0.2628 0.5232 0.293 Uiso 1 1 calc GR . . . .
H01C H 0.3298 0.3477 0.4775 0.293 Uiso 1 1 calc GR . . . .
C011 C 0.2569(10) 0.1624(12) 0.2354(8) 0.176(6) Uani 1 1 d . . . . .
H01D H 0.2108 0.1820 0.2507 0.264 Uiso 1 1 calc GR . . . .
H01E H 0.2606 0.0745 0.2286 0.264 Uiso 1 1 calc GR . . . .
H01F H 0.2640 0.2043 0.1922 0.264 Uiso 1 1 calc GR . . . .
C012 C 0.1706(10) 0.2958(12) 0.4333(8) 0.179(6) Uani 1 1 d D . . . .
H01G H 0.1274 0.3264 0.4510 0.268 Uiso 1 1 calc GR . . . .
H01H H 0.1780 0.2116 0.4481 0.268 Uiso 1 1 calc GR . . . .
H01I H 0.1674 0.2993 0.3833 0.268 Uiso 1 1 calc GR . . . .
C013 C 0.3831(12) 0.1896(18) 0.2681(13) 0.279(12) Uani 1 1 d . . . . .
H01J H 0.3903 0.2370 0.2268 0.419 Uiso 1 1 calc GR . . . .
H01K H 0.3936 0.1040 0.2597 0.419 Uiso 1 1 calc GR . . . .
H01L H 0.4137 0.2200 0.3058 0.419 Uiso 1 1 calc GR . . . .
C014 C 0.4836(8) 0.8599(15) 0.3902(9) 0.175(5) Uani 1 1 d D U . . .
H014 H 0.5029 0.8287 0.3472 0.210 Uiso 1 1 calc R . . . .
C015 C 0.3467(11) 0.6479(19) 0.5638(9) 0.222(8) Uani 1 1 d . U . . .
H01M H 0.3480 0.6768 0.6111 0.333 Uiso 1 1 calc GR . . . .
H01N H 0.3923 0.6158 0.5537 0.333 Uiso 1 1 calc GR . . . .
H01O H 0.3119 0.5836 0.5576 0.333 Uiso 1 1 calc GR . . . .
C016 C 0.5378(9) 0.809(2) 0.4377(11) 0.228(8) Uani 1 1 d . U . . .
H01P H 0.5182 0.7921 0.4818 0.341 Uiso 1 1 calc GR . . . .
H01Q H 0.5759 0.8671 0.4442 0.341 Uiso 1 1 calc GR . . . .
H01R H 0.5553 0.7331 0.4188 0.341 Uiso 1 1 calc GR . . . .
C10 C 0.4646(12) 0.465(2) 0.4104(13) 0.285(11) Uani 1 1 d . U . . .
H10A H 0.4699 0.3766 0.4105 0.427 Uiso 1 1 calc GR . . . .
H10B H 0.4358 0.4894 0.4476 0.427 Uiso 1 1 calc GR . . . .
H10C H 0.5103 0.5034 0.4166 0.427 Uiso 1 1 calc GR . . . .
C13 C 0.4741(13) 0.984(2) 0.3677(13) 0.286(11) Uani 1 1 d D U . . .
H13A H 0.4362 0.9882 0.3324 0.429 Uiso 1 1 calc GR . . . .
H13B H 0.5169 1.0139 0.3489 0.429 Uiso 1 1 calc GR . . . .
H13C H 0.4627 1.0351 0.4065 0.429 Uiso 1 1 calc GR . . . .
C17 C 0.1194(14) 0.699(2) 0.6059(14) 0.284(11) Uani 1 1 d D U . . .
H17A H 0.1577 0.7574 0.6043 0.427 Uiso 1 1 calc GR . . . .
H17B H 0.1094 0.6838 0.6535 0.427 Uiso 1 1 calc GR . . . .
H17C H 0.0781 0.7329 0.5814 0.427 Uiso 1 1 calc GR . . . .
C18 C 0.0842(11) 0.500(2) 0.5582(11) 0.289(11) Uani 1 1 d D U . . .
H18A H 0.0574 0.4857 0.5984 0.434 Uiso 1 1 calc GR . . . .
H18B H 0.1057 0.4237 0.5446 0.434 Uiso 1 1 calc GR . . . .
H18C H 0.0534 0.5301 0.5206 0.434 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O00E 1.924(5) . ?
Zn01 O00G 1.921(4) . ?
Zn01 O00I 1.941(5) . ?
Zn01 N00L 2.052(4) . ?
Ti02 Ti03 3.1016(14) . ?
Ti02 Ti04 3.0964(14) . ?
Ti02 O008 1.983(3) . ?
Ti02 O009 1.960(4) . ?
Ti02 O00A 1.979(4) . ?
Ti02 O00C 2.002(4) . ?
Ti02 O00F 2.017(4) . ?
Ti02 O00M 1.741(4) . ?
Ti03 Ti04 3.1011(16) . ?
Ti03 O008 1.965(4) . ?
Ti03 O00D 1.976(4) . ?
Ti03 O00F 2.004(4) . ?
Ti03 O00J 1.979(4) . ?
Ti03 O00K 2.009(5) . ?
Ti03 O00O 1.772(4) . ?
Ti04 O008 1.969(4) . ?
Ti04 O00B 1.964(4) . ?
Ti04 O00C 2.009(4) . ?
Ti04 O00H 1.983(4) . ?
Ti04 O00K 2.013(5) . ?
Ti04 O00N 1.768(5) . ?
P005 O009 1.522(4) . ?
P005 O00B 1.530(5) . ?
P005 O00G 1.504(4) . ?
P006 O00A 1.546(5) . ?
P006 O00I 1.498(5) . ?
P006 O00J 1.515(5) . ?
P007 O00D 1.513(5) . ?
P007 O00E 1.496(5) . ?
P007 O00H 1.516(5) . ?
O00C C00W 1.429(9) . ?
O00F C00U 1.432(10) . ?
O00K C00Z 1.425(11) . ?
N00L C00R 1.339(7) . ?
N00L C00S 1.338(8) . ?
O00M C00X 1.475(13) . ?
O00N C00V 1.413(11) . ?
O00O C014 1.386(14) . ?
C00P C00P 1.493(10) 3_575 ?
C00P C00Q 1.364(7) . ?
C00P C00T 1.389(8) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.368(8) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.358(8) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9800 . ?
C00U C00Y 1.426(15) . ?
C00U C015 1.42(2) . ?
C00V H00V 0.9800 . ?
C00V C011 1.418(19) . ?
C00V C013 1.47(2) . ?
C00W H00W 0.9800 . ?
C00W C010 1.410(16) . ?
C00W C012 1.416(14) . ?
C00X H00X 0.9800 . ?
C00X C17 1.381(16) . ?
C00X C18 1.429(16) . ?
C00Y H00A 0.9600 . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?
C00Z H00D 0.9700 . ?
C00Z H00E 0.9700 . ?
C00Z C10 1.46(2) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H01G 0.9600 . ?
C012 H01H 0.9600 . ?
C012 H01I 0.9600 . ?
C013 H01J 0.9600 . ?
C013 H01K 0.9600 . ?
C013 H01L 0.9600 . ?
C014 H014 0.9800 . ?
C014 C016 1.45(2) . ?
C014 C13 1.419(16) . ?
C015 H01M 0.9600 . ?
C015 H01N 0.9600 . ?
C015 H01O 0.9600 . ?
C016 H01P 0.9600 . ?
C016 H01Q 0.9600 . ?
C016 H01R 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00E Zn01 O00I 114.7(2) . . ?
O00E Zn01 N00L 98.71(19) . . ?
O00G Zn01 O00E 121.1(2) . . ?
O00G Zn01 O00I 112.8(2) . . ?
O00G Zn01 N00L 101.48(18) . . ?
O00I Zn01 N00L 104.31(19) . . ?
Ti04 Ti02 Ti03 60.04(4) . . ?
O008 Ti02 Ti03 38.03(10) . . ?
O008 Ti02 Ti04 38.24(10) . . ?
O008 Ti02 O00C 77.19(15) . . ?
O008 Ti02 O00F 76.88(15) . . ?
O009 Ti02 Ti03 124.42(12) . . ?
O009 Ti02 Ti04 81.74(12) . . ?
O009 Ti02 O008 86.90(15) . . ?
O009 Ti02 O00A 91.69(19) . . ?
O009 Ti02 O00C 88.51(18) . . ?
O009 Ti02 O00F 163.75(16) . . ?
O00A Ti02 Ti03 81.36(12) . . ?
O00A Ti02 Ti04 125.20(12) . . ?
O00A Ti02 O008 87.34(15) . . ?
O00A Ti02 O00C 164.50(16) . . ?
O00A Ti02 O00F 86.71(19) . . ?
O00C Ti02 Ti03 85.75(12) . . ?
O00C Ti02 Ti04 39.56(11) . . ?
O00C Ti02 O00F 88.77(19) . . ?
O00F Ti02 Ti03 39.37(11) . . ?
O00F Ti02 Ti04 85.99(13) . . ?
O00M Ti02 Ti03 139.75(18) . . ?
O00M Ti02 Ti04 137.58(19) . . ?
O00M Ti02 O008 174.7(2) . . ?
O00M Ti02 O009 95.8(2) . . ?
O00M Ti02 O00A 97.1(2) . . ?
O00M Ti02 O00C 98.3(2) . . ?
O00M Ti02 O00F 100.4(2) . . ?
Ti04 Ti03 Ti02 59.89(3) . . ?
O008 Ti03 Ti02 38.42(10) . . ?
O008 Ti03 Ti04 38.01(10) . . ?
O008 Ti03 O00D 87.66(16) . . ?
O008 Ti03 O00F 77.58(15) . . ?
O008 Ti03 O00J 87.17(16) . . ?
O008 Ti03 O00K 77.07(16) . . ?
O00D Ti03 Ti02 125.80(13) . . ?
O00D Ti03 Ti04 81.39(14) . . ?
O00D Ti03 O00F 165.18(18) . . ?
O00D Ti03 O00J 92.82(19) . . ?
O00D Ti03 O00K 86.63(18) . . ?
O00F Ti03 Ti02 39.68(12) . . ?
O00F Ti03 Ti04 86.08(14) . . ?
O00F Ti03 O00K 88.74(18) . . ?
O00J Ti03 Ti02 81.87(12) . . ?
O00J Ti03 Ti04 124.75(13) . . ?
O00J Ti03 O00F 87.84(19) . . ?
O00J Ti03 O00K 164.24(19) . . ?
O00K Ti03 Ti02 85.68(13) . . ?
O00K Ti03 Ti04 39.60(13) . . ?
O00O Ti03 Ti02 137.87(18) . . ?
O00O Ti03 Ti04 138.2(2) . . ?
O00O Ti03 O008 174.1(2) . . ?
O00O Ti03 O00D 96.3(2) . . ?
O00O Ti03 O00F 98.3(2) . . ?
O00O Ti03 O00J 97.0(2) . . ?
O00O Ti03 O00K 98.7(2) . . ?
Ti02 Ti04 Ti03 60.06(3) . . ?
O008 Ti04 Ti02 38.57(10) . . ?
O008 Ti04 Ti03 37.94(10) . . ?
O008 Ti04 O00C 77.35(15) . . ?
O008 Ti04 O00H 86.86(16) . . ?
O008 Ti04 O00K 76.90(16) . . ?
O00B Ti04 Ti02 81.08(13) . . ?
O00B Ti04 Ti03 124.61(13) . . ?
O00B Ti04 O008 87.02(16) . . ?
O00B Ti04 O00C 87.38(18) . . ?
O00B Ti04 O00H 93.05(18) . . ?
O00B Ti04 O00K 163.90(18) . . ?
O00C Ti04 Ti02 39.40(12) . . ?
O00C Ti04 Ti03 85.65(13) . . ?
O00C Ti04 O00K 88.31(18) . . ?
O00H Ti04 Ti02 125.06(14) . . ?
O00H Ti04 Ti03 81.08(14) . . ?
O00H Ti04 O00C 164.16(18) . . ?
O00H Ti04 O00K 86.94(19) . . ?
O00K Ti04 Ti02 85.75(13) . . ?
O00K Ti04 Ti03 39.51(13) . . ?
O00N Ti04 Ti02 138.58(17) . . ?
O00N Ti04 Ti03 138.2(2) . . ?
O00N Ti04 O008 174.6(2) . . ?
O00N Ti04 O00B 97.2(2) . . ?
O00N Ti04 O00C 99.3(2) . . ?
O00N Ti04 O00H 96.3(2) . . ?
O00N Ti04 O00K 98.8(2) . . ?
O009 P005 O00B 110.7(2) . . ?
O00G P005 O009 114.0(3) . . ?
O00G P005 O00B 113.7(2) . . ?
O00I P006 O00A 113.8(3) . . ?
O00I P006 O00J 114.3(3) . . ?
O00J P006 O00A 111.1(2) . . ?
O00D P007 O00H 111.1(3) . . ?
O00E P007 O00D 113.3(3) . . ?
O00E P007 O00H 114.4(3) . . ?
Ti03 O008 Ti02 103.55(16) . . ?
Ti03 O008 Ti04 104.06(16) . . ?
Ti04 O008 Ti02 103.19(15) . . ?
P005 O009 Ti02 126.9(2) . . ?
P006 O00A Ti02 125.0(2) . . ?
P005 O00B Ti04 126.9(3) . . ?
Ti02 O00C Ti04 101.04(16) . . ?
C00W O00C Ti02 126.1(5) . . ?
C00W O00C Ti04 130.7(6) . . ?
P007 O00D Ti03 126.3(2) . . ?
P007 O00E Zn01 129.2(3) . . ?
Ti03 O00F Ti02 100.95(17) . . ?
C00U O00F Ti02 128.9(5) . . ?
C00U O00F Ti03 127.7(5) . . ?
P005 O00G Zn01 129.1(3) . . ?
P007 O00H Ti04 126.7(3) . . ?
P006 O00I Zn01 131.5(3) . . ?
P006 O00J Ti03 125.5(2) . . ?
Ti03 O00K Ti04 100.89(17) . . ?
C00Z O00K Ti03 126.0(8) . . ?
C00Z O00K Ti04 126.6(7) . . ?
C00R N00L Zn01 121.2(4) . . ?
C00S N00L Zn01 122.4(4) . . ?
C00S N00L C00R 116.4(5) . . ?
C00X O00M Ti02 170.5(7) . . ?
C00V O00N Ti04 168.4(6) . . ?
C014 O00O Ti03 164.8(8) . . ?
C00Q C00P C00P 122.5(6) . 3_575 ?
C00Q C00P C00T 116.1(5) . . ?
C00T C00P C00P 121.3(6) . 3_575 ?
C00P C00Q H00Q 119.6 . . ?
C00P C00Q C00R 120.8(5) . . ?
C00R C00Q H00Q 119.6 . . ?
N00L C00R C00Q 122.9(5) . . ?
N00L C00R H00R 118.5 . . ?
C00Q C00R H00R 118.5 . . ?
N00L C00S H00S 118.4 . . ?
N00L C00S C00T 123.3(5) . . ?
C00T C00S H00S 118.4 . . ?
C00P C00T H00T 119.8 . . ?
C00S C00T C00P 120.4(6) . . ?
C00S C00T H00T 119.8 . . ?
O00F C00U H00U 96.5 . . ?
C00Y C00U O00F 117.7(9) . . ?
C00Y C00U H00U 96.5 . . ?
C015 C00U O00F 111.2(12) . . ?
C015 C00U H00U 96.5 . . ?
C015 C00U C00Y 127.1(12) . . ?
O00N C00V H00V 106.9 . . ?
O00N C00V C011 110.2(10) . . ?
O00N C00V C013 109.0(12) . . ?
C011 C00V H00V 106.9 . . ?
C011 C00V C013 116.4(15) . . ?
C013 C00V H00V 106.9 . . ?
O00C C00W H00W 105.5 . . ?
C010 C00W O00C 116.2(11) . . ?
C010 C00W H00W 105.5 . . ?
C010 C00W C012 111.5(13) . . ?
C012 C00W O00C 111.6(10) . . ?
C012 C00W H00W 105.5 . . ?
O00M C00X H00X 108.4 . . ?
C17 C00X O00M 105.3(15) . . ?
C17 C00X H00X 108.4 . . ?
C17 C00X C18 118.6(19) . . ?
C18 C00X O00M 107.3(13) . . ?
C18 C00X H00X 108.4 . . ?
C00U C00Y H00A 109.5 . . ?
C00U C00Y H00B 109.5 . . ?
C00U C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
O00K C00Z H00D 109.4 . . ?
O00K C00Z H00E 109.4 . . ?
O00K C00Z C10 111.2(16) . . ?
H00D C00Z H00E 108.0 . . ?
C10 C00Z H00D 109.4 . . ?
C10 C00Z H00E 109.4 . . ?
C00W C010 H01A 109.5 . . ?
C00W C010 H01B 109.5 . . ?
C00W C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00V C011 H01D 109.5 . . ?
C00V C011 H01E 109.5 . . ?
C00V C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00W C012 H01G 109.5 . . ?
C00W C012 H01H 109.5 . . ?
C00W C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C00V C013 H01J 109.5 . . ?
C00V C013 H01K 109.5 . . ?
C00V C013 H01L 109.5 . . ?
H01J C013 H01K 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
O00O C014 H014 96.7 . . ?
O00O C014 C016 115.4(14) . . ?
O00O C014 C13 111.7(14) . . ?
C016 C014 H014 96.7 . . ?
C13 C014 H014 96.7 . . ?
C13 C014 C016 128.8(16) . . ?
C00U C015 H01M 109.5 . . ?
C00U C015 H01N 109.5 . . ?
C00U C015 H01O 109.5 . . ?
H01M C015 H01N 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
C014 C016 H01P 109.5 . . ?
C014 C016 H01Q 109.5 . . ?
C014 C016 H01R 109.5 . . ?
H01P C016 H01Q 109.5 . . ?
H01P C016 H01R 109.5 . . ?
H01Q C016 H01R 109.5 . . ?
C00Z C10 H10A 109.5 . . ?
C00Z C10 H10B 109.5 . . ?
C00Z C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C014 C13 H13A 109.5 . . ?
C014 C13 H13B 109.5 . . ?
C014 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C00X C17 H17A 109.5 . . ?
C00X C17 H17B 109.5 . . ?
C00X C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C00X C18 H18A 109.5 . . ?
C00X C18 H18B 109.5 . . ?
C00X C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.269
_oxdiff_exptl_absorpt_empirical_full_min 0.816
####################################################################### 
# 
# 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-151
_database_code_depnum_ccdc_archive 'CCDC 2064351'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-09-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C135 H192 N7 O48 P9 Ti9 Zn3'
_chemical_formula_sum            'C135 H192 N7 O48 P9 Ti9 Zn3'
_chemical_formula_weight         3586.88
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.8289(4)
_cell_length_b                   39.0049(7)
_cell_length_c                   19.9138(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.890(2)
_cell_angle_gamma                90
_cell_volume                     16953.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23989
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      74.5900
_cell_measurement_theta_min      3.7340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7432
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            118511
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.730
_diffrn_reflns_theta_min         3.745
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  28.00   0.50    0.75    --  -40.72  38.00-120.00  142
  2  ω    -58.00  -6.00   0.50    0.75    --  -40.72 125.00 -30.00  104
  3  ω    -81.00  49.00   0.50    0.75    --  -40.72   0.00   0.00  260
  4  ω     34.00  81.00   0.50    0.75    --   40.72-125.00 -60.00   94
  5  ω     34.00  59.00   0.50    0.75    --   40.72-125.00  30.00   50
  6  ω     29.00  98.00   0.50    0.75    --   40.72-125.00 120.00  138
  7  ω     75.00 118.00   0.50    3.00    --  109.17-125.00   0.00   86
  8  ω     39.00 134.00   0.50    3.00    --  109.17 -30.00 -30.00  190
  9  ω     80.00 177.00   0.50    3.00    --  109.17  61.00   0.00  194
 10  ω    113.00 155.00   0.50    3.00    --  109.17 103.00 -48.00   84
 11  ω    105.00 173.00   0.50    3.00    --  109.17 125.00 -90.00  136
 12  ω     43.00 133.00   0.50    3.00    --  109.17 -61.00-150.00  180
 13  ω     92.00 121.00   0.50    3.00    --  109.17-125.00-180.00   58
 14  ω     44.00 100.00   0.50    3.00    --  109.17 -95.00-150.00  112
 15  ω     34.00  63.00   0.50    3.00    --  109.17-125.00-180.00   58
 16  ω     28.00  54.00   0.50    0.75    --   40.72-125.00-150.00   52
 17  ω     32.00 138.00   0.50    3.00    --  109.17 -77.00   0.00  212
 18  ω     31.00 151.00   0.50    3.00    --  109.17 -15.00-180.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0668987000
_diffrn_orient_matrix_UB_12      -0.0065905000
_diffrn_orient_matrix_UB_13      -0.0199012000
_diffrn_orient_matrix_UB_21      -0.0051577000
_diffrn_orient_matrix_UB_22      -0.0373227000
_diffrn_orient_matrix_UB_23      0.0247278000
_diffrn_orient_matrix_UB_31      -0.0219152000
_diffrn_orient_matrix_UB_32      -0.0111804000
_diffrn_orient_matrix_UB_33      -0.0705389000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24610
_reflns_number_total             34202
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.716
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1931
_refine_ls_number_reflns         34202
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1272P)²+31.6795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2238
_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. Uiso/Uaniso restraints and constraints
Uanis(C05E) \\sim Ueq, Uanis(C05T) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C02W(H02W), C02Z(H02Z), C032(H032), C03F(H03F), C03H(H03H), C03L(H03L),
 C03T(H03X), C03U(H03Y), C03X(H0AA), C04D(H04O), C04J(H04U), C04S(H7AA),
 C04X(H1BA), C050(H050), C057(H057), C058(H058), C05H(H05), C05N(H9BA)
3.b Aromatic/amide H refined with riding coordinates:
 C025(H025), C029(H029), C02A(H02A), C02C(H02C), C02E(H02E), C02F(H02F),
 C02G(H02G), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02O(H02O),
 C02P(H02P), C02Q(H02Q), C02R(H02R), C02U(H02U), C02V(H02V), C02Y(H02Y),
 C030(H030), C031(H031), C033(H033), C034(H034), C035(H035), C036(H036),
 C037(H037), C038(H038), C039(H039), C03A(H03A), C03D(H03D), C03E(H03E),
 C03G(H03G), C03I(H03I), C03J(H03J), C03K(H03K), C03M(H03M), C03N(H03N),
 C03Q(H03S), C03R(H03T), C03V(H03Z), C03Y(H1AA), C041(H041), C044(H044),
 C045(H045), C046(H046), C047(H047), C048(H048), C04A(H04M), C04B(H04N),
 C04E(H04P), C04F(H04Q), C04G(H04R), C04H(H04S), C04I(H04T), C04K(H04V),
 C04N(H04), C04R(H6AA), C04Y(H2BA), C04Z(H3BA), C051(H051), C056(H056),
 C05A(H05P), C05B(H05Q), C05D(H05U), C05F(H05Y), C05K(H6BA), C05L(H7BA)
3.c Idealised Me refined as rotating group:
 C03O(H03B,H03C,H03O), C03P(H03P,H03Q,H03R), C03S(H03U,H03V,H03W), C03W(H03,H,
 HA), C03Z(H2AA,HB,HC), C040(H04A,H04B,H04C), C042(H04D,H04E,H04F), C043(H04G,
 H04H,H04I), C049(H04J,H04K,H04L), C04L(H04W,H04X,H04Y), C04M(H04Z,HD,HE),
 C04O(H3AA,HF,HG), C04P(H4AA,HH,HI), C04Q(H5AA,HJ,HK), C04T(H8AA,HL,HM),
 C04V(H9AA,HN,HO), C04W(H0BA,HP,HQ), C052(H05A,H05B,H05C), C053(H05D,H05E,H05F),
  C054(H05G,H05H,H05I), C055(H05J,H05K,H05L), C059(H05M,H05N,H05O), C05C(H05R,
 H05S,H05T), C05E(H05V,H05W,H05X), C05G(H05Z,HR,HS), C05I(H4BA,HT,HU),
 C05J(H5BA,HV,HW), C05M(H8BA,HX,HY), C05O(H0CA,HZ,H5CA), C05P(H1CA,H6CA,H7CA),
 C05Q(H2CA,H8CA,H9CA), C05R(H3CA,H0DA,H1DA), C05T(H4CA,H2DA,H3DA), C14(H14A,
 H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_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
Zn01 Zn 0.32898(2) 0.49977(2) 1.09183(2) 0.03123(8) Uani 1 1 d . . . . .
Zn02 Zn 0.68783(2) 0.59842(2) 0.36573(2) 0.03209(8) Uani 1 1 d . . . . .
Zn03 Zn 0.68863(2) 0.24441(2) 0.72035(2) 0.04351(10) Uani 1 1 d . . . . .
Ti04 Ti 0.66457(2) 0.69932(2) 0.30653(2) 0.03093(11) Uani 1 1 d . . . . .
Ti05 Ti 0.19826(2) 0.42212(2) 1.12469(2) 0.03285(11) Uani 1 1 d . . . . .
Ti06 Ti 0.23303(2) 0.46238(2) 1.25482(2) 0.03095(11) Uani 1 1 d . . . . .
Ti07 Ti 0.79143(2) 0.67010(2) 0.26407(2) 0.03188(11) Uani 1 1 d . . . . .
Ti08 Ti 0.14746(2) 0.49576(2) 1.14570(2) 0.03114(11) Uani 1 1 d . . . . .
Ti09 Ti 0.77014(2) 0.69091(2) 0.41201(3) 0.03485(12) Uani 1 1 d . . . . .
Ti0A Ti 0.79843(3) 0.19263(2) 0.58352(4) 0.05508(18) Uani 1 1 d . . . . .
Ti0B Ti 0.73684(3) 0.14292(2) 0.68370(4) 0.05684(18) Uani 1 1 d . . . . .
P00C P 0.67071(3) 0.63052(2) 0.22401(3) 0.02905(14) Uani 1 1 d . . . . .
Ti00 Ti 0.84722(3) 0.18728(2) 0.73139(5) 0.0724(2) Uani 1 1 d . . . . .
P00E P 0.26164(3) 0.53708(2) 1.20399(3) 0.03082(15) Uani 1 1 d . . . . .
P00F P 0.63920(3) 0.66175(2) 0.44361(3) 0.03321(16) Uani 1 1 d . . . . .
P00G P 0.21047(3) 0.47696(2) 1.01014(3) 0.03229(15) Uani 1 1 d . . . . .
P00H P 0.33651(3) 0.42891(2) 1.16778(4) 0.03475(16) Uani 1 1 d . . . . .
P00I P 0.82572(3) 0.61865(2) 0.37993(4) 0.03573(16) Uani 1 1 d . . . . .
P00J P 0.65606(4) 0.19583(2) 0.60136(4) 0.04095(18) Uani 1 1 d . . . . .
P00K P 0.82001(4) 0.25975(2) 0.66808(6) 0.0605(3) Uani 1 1 d . . . . .
P00L P 0.72750(6) 0.18545(2) 0.81746(5) 0.0662(3) Uani 1 1 d . . . . .
O00M O 0.22361(8) 0.46805(5) 1.15621(9) 0.0303(4) Uani 1 1 d . . . . .
O00N O 0.72981(8) 0.66666(5) 0.33629(9) 0.0310(4) Uani 1 1 d . . . . .
O00O O 0.19487(9) 0.41718(5) 1.22559(9) 0.0343(5) Uani 1 1 d . . . . .
O00P O 0.73828(8) 0.63894(5) 0.21080(9) 0.0316(4) Uani 1 1 d . . . . .
O00Q O 0.73257(9) 0.70859(5) 0.24027(10) 0.0348(5) Uani 1 1 d . . . . .
O00R O 0.16378(9) 0.49880(5) 1.04816(9) 0.0351(5) Uani 1 1 d . . . . .
O00S O 0.19913(9) 0.53602(5) 1.16706(9) 0.0331(4) Uani 1 1 d . . . . .
O00T O 0.63917(9) 0.62331(5) 0.43152(9) 0.0355(5) Uani 1 1 d . . . . .
O00U O 0.63508(8) 0.66274(5) 0.24503(9) 0.0309(4) Uani 1 1 d . . . . .
O00V O 0.26669(9) 0.50913(5) 1.25855(9) 0.0331(4) Uani 1 1 d . . . . .
O00W O 0.31437(9) 0.53622(5) 1.15523(10) 0.0354(5) Uani 1 1 d . . . . .
O00X O 0.11699(9) 0.44735(5) 1.12788(10) 0.0357(5) Uani 1 1 d . . . . .
O00Y O 0.61031(9) 0.73043(5) 0.28126(10) 0.0349(5) Uani 1 1 d . . . . .
O00Z O 0.70187(9) 0.67498(5) 0.46846(10) 0.0365(5) Uani 1 1 d . . . . .
O010 O 0.07896(9) 0.52051(6) 1.14393(10) 0.0389(5) Uani 1 1 d . . . . .
O011 O 0.66267(9) 0.60108(5) 0.27265(9) 0.0332(4) Uani 1 1 d . . . . .
O012 O 0.27443(9) 0.49125(5) 1.01522(10) 0.0354(5) Uani 1 1 d . . . . .
O013 O 0.14869(9) 0.48401(5) 1.24458(9) 0.0338(5) Uani 1 1 d . . . . .
O014 O 0.28604(9) 0.40878(5) 1.13055(10) 0.0373(5) Uani 1 1 d . . . . .
O015 O 0.20707(9) 0.43907(5) 1.03228(9) 0.0352(5) Uani 1 1 d . . . . .
O016 O 0.82653(9) 0.70129(5) 0.33538(10) 0.0379(5) Uani 1 1 d . . . . .
O017 O 0.31429(9) 0.44220(5) 1.23565(10) 0.0354(5) Uani 1 1 d . . . . .
O018 O 0.36409(9) 0.45706(5) 1.12469(11) 0.0381(5) Uani 1 1 d . . . . .
O019 O 0.71302(9) 0.72729(5) 0.37590(10) 0.0367(5) Uani 1 1 d . . . . .
O01A O 0.81745(9) 0.64852(5) 0.42954(10) 0.0375(5) Uani 1 1 d . . . . .
O01B O 0.83583(8) 0.63159(5) 0.30817(10) 0.0370(5) Uani 1 1 d . . . . .
O01C O 0.61527(9) 0.68154(5) 0.38177(9) 0.0343(5) Uani 1 1 d . . . . .
O01D O 0.77501(9) 0.59243(5) 0.38324(10) 0.0399(5) Uani 1 1 d . . . . .
O01E O 0.80770(10) 0.71517(6) 0.47677(11) 0.0433(5) Uani 1 1 d . . . . .
O01F O 0.23556(10) 0.45302(5) 1.34202(10) 0.0422(5) Uani 1 1 d . . . . .
O01G O 0.84672(9) 0.67566(5) 0.20030(11) 0.0408(5) Uani 1 1 d . . . . .
O01H O 0.17048(11) 0.38083(5) 1.10164(11) 0.0454(6) Uani 1 1 d . . . . .
O01I O 0.71251(10) 0.20175(6) 0.55773(12) 0.0451(6) Uani 1 1 d . . . . .
O01J O 0.64218(10) 0.22627(6) 0.64563(11) 0.0427(5) Uani 1 1 d . . . . .
O01K O 0.66203(11) 0.16158(6) 0.63989(12) 0.0483(6) Uani 1 1 d . . . . .
O01L O 0.77035(10) 0.18999(5) 0.67806(14) 0.0523(6) Uani 1 1 d . . . . .
O01M O 0.75866(10) 0.27196(6) 0.69331(14) 0.0553(7) Uani 1 1 d . . . . .
N01N N 0.39341(11) 0.52143(6) 1.03023(12) 0.0362(6) Uani 1 1 d . . . . .
N01O N 0.58692(11) 0.33019(6) 0.77279(12) 0.0364(6) Uani 1 1 d . . . . .
N01P N 0.61944(11) 0.51381(6) 0.46429(12) 0.0360(6) Uani 1 1 d . . . . .
N01Q N 0.65660(11) 0.55126(6) 0.39313(12) 0.0362(6) Uani 1 1 d . . . . .
O01R O 0.81542(10) 0.24190(6) 0.59939(15) 0.0576(7) Uani 1 1 d . . . . .
O01S O 0.77640(12) 0.14266(6) 0.59232(14) 0.0589(7) Uani 1 1 d . . . . .
N01T N 0.42989(10) 0.52362(6) 0.92828(12) 0.0350(6) Uani 1 1 d . . . . .
N01U N 0.50180(11) 0.45985(6) 0.69071(12) 0.0365(6) Uani 1 1 d . . . . .
O01V O 0.69325(13) 0.21804(6) 0.80135(13) 0.0595(7) Uani 1 1 d . . . . .
N01W N 0.63467(12) 0.28138(7) 0.76085(13) 0.0418(6) Uani 1 1 d . . . . .
O01X O 0.82596(12) 0.19238(7) 0.49997(16) 0.0644(8) Uani 1 1 d . . . . .
O01Y O 0.71317(14) 0.09936(6) 0.68743(15) 0.0639(8) Uani 1 1 d . . . . .
O01Z O 0.70699(14) 0.15461(6) 0.77461(13) 0.0630(8) Uani 1 1 d . . . . .
O020 O 0.85345(12) 0.23713(7) 0.72080(18) 0.0740(9) Uani 1 1 d . . . . .
O021 O 0.87648(12) 0.18227(7) 0.63663(18) 0.0756(9) Uani 1 1 d . . . . .
O022 O 0.79689(14) 0.19017(7) 0.81386(15) 0.0754(8) Uani 1 1 d . . . . .
C023 C 0.59029(13) 0.50018(7) 0.52301(14) 0.0355(6) Uani 1 1 d . . . . .
O024 O 0.82082(15) 0.13771(7) 0.72508(17) 0.0773(9) Uani 1 1 d . . . . .
C025 C 0.60879(13) 0.30696(7) 0.72949(15) 0.0347(6) Uani 1 1 d . . . . .
H025 H 0.6058 0.3089 0.6830 0.042 Uiso 1 1 calc R . . . .
C026 C 0.26391(13) 0.57740(7) 1.24731(14) 0.0352(7) Uani 1 1 d . . . . .
C027 C 0.56138(13) 0.36303(7) 0.75494(13) 0.0329(6) Uani 1 1 d . . . . .
C028 C 0.48085(12) 0.48112(7) 0.74429(14) 0.0337(6) Uani 1 1 d . . . . .
C029 C 0.42453(12) 0.47231(7) 0.77265(14) 0.0354(6) Uani 1 1 d . . . . .
H029 H 0.3991 0.4563 0.7517 0.042 Uiso 1 1 calc R . . . .
C02A C 0.62423(13) 0.54727(7) 0.44786(13) 0.0328(6) Uani 1 1 d . . . . .
H02A H 0.6069 0.5651 0.4720 0.039 Uiso 1 1 calc R . . . .
C02B C 0.63933(13) 0.61575(7) 0.14485(13) 0.0326(6) Uani 1 1 d . . . . .
C02C C 0.51769(13) 0.50641(7) 0.77442(15) 0.0368(7) Uani 1 1 d . . . . .
H02C H 0.5539 0.5131 0.7543 0.044 Uiso 1 1 calc R . . . .
C02D C 0.18898(13) 0.47703(7) 0.92247(13) 0.0346(6) Uani 1 1 d . . . . .
C02E C 0.49613(13) 0.39711(7) 0.68432(14) 0.0347(6) Uani 1 1 d . . . . .
H02E H 0.4665 0.3990 0.6505 0.042 Uiso 1 1 calc R . . . .
C02F C 0.50007(13) 0.52144(7) 0.83438(15) 0.0371(7) Uani 1 1 d . . . . .
H02F H 0.5245 0.5381 0.8549 0.044 Uiso 1 1 calc R . . . .
C02G C 0.56419(13) 0.42381(7) 0.76589(14) 0.0354(6) Uani 1 1 d . . . . .
H02G H 0.5792 0.4435 0.7866 0.043 Uiso 1 1 calc R . . . .
C02H C 0.52069(13) 0.42619(7) 0.71397(14) 0.0339(6) Uani 1 1 d . . . . .
C02I C 0.44565(13) 0.51132(7) 0.86315(14) 0.0352(6) Uani 1 1 d . . . . .
C02J C 0.51631(13) 0.36497(7) 0.70560(14) 0.0359(7) Uani 1 1 d . . . . .
H02J H 0.4997 0.3451 0.6869 0.043 Uiso 1 1 calc R . . . .
C02K C 0.40427(15) 0.50404(8) 0.97595(16) 0.0424(7) Uani 1 1 d . . . . .
H02K H 0.3954 0.4809 0.9707 0.051 Uiso 1 1 calc R . . . .
C02L C 0.51680(13) 0.50595(7) 0.61110(14) 0.0360(7) Uani 1 1 d . . . . .
H02L H 0.4869 0.5187 0.6327 0.043 Uiso 1 1 calc R . . . .
C02M C 0.58485(13) 0.39198(7) 0.78631(15) 0.0371(7) Uani 1 1 d . . . . .
H02M H 0.6141 0.3900 0.8206 0.045 Uiso 1 1 calc R . . . .
C02N C 0.53340(13) 0.47379(7) 0.63563(14) 0.0353(6) Uani 1 1 d . . . . .
C02O C 0.58054(14) 0.60221(8) 0.14269(15) 0.0388(7) Uani 1 1 d . . . . .
H02O H 0.5560 0.6034 0.1804 0.047 Uiso 1 1 calc R . . . .
C02P C 0.54480(13) 0.51912(7) 0.55435(15) 0.0367(7) Uani 1 1 d . . . . .
H02P H 0.5332 0.5404 0.5375 0.044 Uiso 1 1 calc R . . . .
C02Q C 0.40722(13) 0.48764(8) 0.83189(15) 0.0389(7) Uani 1 1 d . . . . .
H02Q H 0.3698 0.4821 0.8508 0.047 Uiso 1 1 calc R . . . .
C02R C 0.60786(14) 0.46883(8) 0.54777(15) 0.0398(7) Uani 1 1 d . . . . .
H02R H 0.6390 0.4566 0.5272 0.048 Uiso 1 1 calc R . . . .
C02S C 0.39717(15) 0.39871(8) 1.18607(17) 0.0452(8) Uani 1 1 d . . . . .
C02T C 0.58729(14) 0.67085(8) 0.51114(15) 0.0407(7) Uani 1 1 d . . . . .
C02U C 0.67488(13) 0.61357(8) 0.08818(14) 0.0398(7) Uani 1 1 d . . . . .
H02U H 0.7148 0.6219 0.0894 0.048 Uiso 1 1 calc R . . . .
C02V C 0.57911(14) 0.45539(7) 0.60358(15) 0.0385(7) Uani 1 1 d . . . . .
H02V H 0.5905 0.4339 0.6197 0.046 Uiso 1 1 calc R . . . .
C02W C 0.10683(14) 0.49588(9) 1.29418(15) 0.0420(8) Uani 1 1 d . . . . .
H02W H 0.0715 0.5059 1.2704 0.050 Uiso 1 1 calc R . . . .
C02X C 0.89472(14) 0.59691(9) 0.40652(16) 0.0443(8) Uani 1 1 d . . . . .
C02Y C 0.65154(15) 0.59908(9) 0.02943(15) 0.0447(8) Uani 1 1 d . . . . .
H02Y H 0.6757 0.5983 -0.0086 0.054 Uiso 1 1 calc R . . . .
C02Z C 0.55697(15) 0.74923(8) 0.26151(18) 0.0471(8) Uani 1 1 d . . . . .
H02Z H 0.5689 0.7729 0.2514 0.056 Uiso 1 1 calc R . . . .
C030 C 0.25273(15) 0.60785(8) 1.21250(17) 0.0432(8) Uani 1 1 d . . . . .
H030 H 0.2442 0.6074 1.1666 0.052 Uiso 1 1 calc R . . . .
C031 C 0.55844(16) 0.58707(9) 0.08457(17) 0.0478(8) Uani 1 1 d . . . . .
H031 H 0.5195 0.5774 0.0838 0.057 Uiso 1 1 calc R . . . .
C032 C 0.04224(15) 0.55007(9) 1.13331(17) 0.0472(8) Uani 1 1 d . . . . .
H032 H 0.0065 0.5434 1.1058 0.057 Uiso 1 1 calc R . . . .
C033 C 0.60768(16) 0.66712(8) 0.57682(16) 0.0446(8) Uani 1 1 d . . . . .
H033 H 0.6480 0.6605 0.5856 0.054 Uiso 1 1 calc R . . . .
C034 C 0.25439(16) 0.63903(8) 1.24680(19) 0.0496(9) Uani 1 1 d . . . . .
H034 H 0.2477 0.6593 1.2232 0.059 Uiso 1 1 calc R . . . .
C035 C 0.41229(14) 0.55444(8) 1.01774(15) 0.0405(7) Uani 1 1 d . . . . .
H035 H 0.4095 0.5727 1.0476 0.049 Uiso 1 1 calc R . . . .
C036 C 0.67295(15) 0.51903(8) 0.37249(16) 0.0436(8) Uani 1 1 d . . . . .
H036 H 0.6956 0.5141 0.3346 0.052 Uiso 1 1 calc R . . . .
C037 C 0.43561(15) 0.55628(8) 0.95534(16) 0.0435(8) Uani 1 1 d . . . . .
H037 H 0.4521 0.5755 0.9347 0.052 Uiso 1 1 calc R . . . .
C038 C 0.22304(17) 0.45691(8) 0.87859(16) 0.0480(8) Uani 1 1 d . . . . .
H038 H 0.2562 0.4443 0.8951 0.058 Uiso 1 1 calc R . . . .
C039 C 0.59386(16) 0.58610(8) 0.02700(16) 0.0462(8) Uani 1 1 d . . . . .
H039 H 0.5782 0.5767 -0.0126 0.055 Uiso 1 1 calc R . . . .
C03A C 0.14047(15) 0.49612(9) 0.89713(16) 0.0457(8) Uani 1 1 d . . . . .
H03A H 0.1172 0.5094 0.9259 0.055 Uiso 1 1 calc R . . . .
O03B O 0.91962(15) 0.18333(8) 0.7721(2) 0.1047(11) Uani 1 1 d . . . . .
C03C C 0.59109(15) 0.19124(9) 0.54557(15) 0.0457(8) Uani 1 1 d . . . . .
C03D C 0.60120(17) 0.31840(9) 0.83705(16) 0.0478(8) Uani 1 1 d . . . . .
H03D H 0.5926 0.3290 0.8776 0.057 Uiso 1 1 calc R . . . .
C03E C 0.27679(18) 0.57878(8) 1.31539(17) 0.0498(9) Uani 1 1 d . . . . .
H03E H 0.2845 0.5587 1.3392 0.060 Uiso 1 1 calc R . . . .
C03F C 0.18482(15) 0.38770(7) 1.26742(15) 0.0406(7) Uani 1 1 d . . . . .
H03F H 0.1876 0.3951 1.3144 0.049 Uiso 1 1 calc R . . . .
C03G C 0.26560(18) 0.64025(8) 1.31366(19) 0.0534(9) Uani 1 1 d . . . . .
H03G H 0.2649 0.6611 1.3362 0.064 Uiso 1 1 calc R . . . .
C03H C 0.88163(15) 0.72151(10) 0.3344(2) 0.0546(9) Uani 1 1 d . . . . .
H03H H 0.8893 0.7148 0.2878 0.065 Uiso 1 1 calc R . . . .
C03I C 0.43624(15) 0.40350(9) 1.2406(2) 0.0547(9) Uani 1 1 d . . . . .
H03I H 0.4290 0.4214 1.2703 0.066 Uiso 1 1 calc R . . . .
C03J C 0.65077(16) 0.49552(8) 0.41626(16) 0.0464(8) Uani 1 1 d . . . . .
H03J H 0.6557 0.4719 0.4143 0.056 Uiso 1 1 calc R . . . .
C03K C 0.56859(18) 0.67313(10) 0.62970(17) 0.0541(9) Uani 1 1 d . . . . .
H03K H 0.5825 0.6701 0.6737 0.065 Uiso 1 1 calc R . . . .
C03L C 0.05932(14) 0.43438(9) 1.10315(17) 0.0477(8) Uani 1 1 d . . . . .
H03L H 0.0594 0.4096 1.1112 0.057 Uiso 1 1 calc R . . . .
C03M C 0.63018(17) 0.28823(8) 0.82803(17) 0.0499(9) Uani 1 1 d . . . . .
H03M H 0.6449 0.2742 0.8624 0.060 Uiso 1 1 calc R . . . .
C03N C 0.50939(18) 0.68349(10) 0.61721(18) 0.0569(10) Uani 1 1 d . . . . .
H03N H 0.4832 0.6875 0.6528 0.068 Uiso 1 1 calc R . . . .
C03O C 0.64739(16) 0.75658(9) 0.45548(18) 0.0517(9) Uani 1 1 d . . . . .
H03B H 0.6115 0.7497 0.4306 0.077 Uiso 1 1 calc GR . . . .
H03C H 0.6400 0.7783 0.4767 0.077 Uiso 1 1 calc GR . . . .
H03O H 0.6568 0.7397 0.4891 0.077 Uiso 1 1 calc GR . . . .
C03P C 0.13676(17) 0.52426(10) 1.33611(17) 0.0534(9) Uani 1 1 d . . . . .
H03P H 0.1735 0.5157 1.3572 0.080 Uiso 1 1 calc GR . . . .
H03Q H 0.1089 0.5317 1.3700 0.080 Uiso 1 1 calc GR . . . .
H03R H 0.1467 0.5432 1.3076 0.080 Uiso 1 1 calc GR . . . .
C03Q C 0.15986(18) 0.47502(10) 0.78573(17) 0.0551(10) Uani 1 1 d . . . . .
H03S H 0.1500 0.4745 0.7402 0.066 Uiso 1 1 calc R . . . .
C03R C 0.12641(17) 0.49543(11) 0.82860(17) 0.0548(10) Uani 1 1 d . . . . .
H03T H 0.0944 0.5087 0.8116 0.066 Uiso 1 1 calc R . . . .
C03S C 0.23447(18) 0.36138(9) 1.25586(18) 0.0525(9) Uani 1 1 d . . . . .
H03U H 0.2331 0.3542 1.2098 0.079 Uiso 1 1 calc GR . . . .
H03V H 0.2280 0.3419 1.2845 0.079 Uiso 1 1 calc GR . . . .
H03W H 0.2738 0.3713 1.2660 0.079 Uiso 1 1 calc GR . . . .
C03T C 0.70085(16) 0.75990(8) 0.40817(17) 0.0462(8) Uani 1 1 d . . . . .
H03X H 0.7369 0.7651 0.4362 0.055 Uiso 1 1 calc R . . . .
C03U C 0.73379(16) 0.72822(9) 0.17886(17) 0.0509(8) Uani 1 1 d . . . . .
H03Y H 0.7772 0.7301 0.1674 0.061 Uiso 1 1 calc R . . . .
C03V C 0.2782(2) 0.61015(9) 1.34842(19) 0.0632(11) Uani 1 1 d . . . . .
H03Z H 0.2877 0.6110 1.3941 0.076 Uiso 1 1 calc R . . . .
C03W C 0.51236(16) 0.74968(10) 0.3200(2) 0.0603(10) Uani 1 1 d . . . . .
H03 H 0.5025 0.7266 0.3324 0.090 Uiso 1 1 calc GR . . . .
H H 0.4756 0.7615 0.3066 0.090 Uiso 1 1 calc GR . . . .
HA H 0.5310 0.7612 0.3577 0.090 Uiso 1 1 calc GR . . . .
C03X C 0.68129(18) 0.06851(9) 0.6998(2) 0.0566(10) Uani 1 1 d . . . . .
H0AA H 0.6587 0.0618 0.6589 0.068 Uiso 1 1 calc R . . . .
C03Y C 0.20791(19) 0.45543(9) 0.81044(17) 0.0544(10) Uani 1 1 d . . . . .
H1AA H 0.2300 0.4414 0.7818 0.065 Uiso 1 1 calc R . . . .
C03Z C 0.08356(17) 0.46649(11) 1.33592(18) 0.0581(10) Uani 1 1 d . . . . .
H2AA H 0.0650 0.4496 1.3070 0.087 Uiso 1 1 calc GR . . . .
HB H 0.0538 0.4748 1.3669 0.087 Uiso 1 1 calc GR . . . .
HC H 0.1171 0.4563 1.3604 0.087 Uiso 1 1 calc GR . . . .
C040 C 0.12112(16) 0.37348(9) 1.25471(18) 0.0533(9) Uani 1 1 d . . . . .
H04A H 0.0915 0.3914 1.2603 0.080 Uiso 1 1 calc GR . . . .
H04B H 0.1133 0.3553 1.2860 0.080 Uiso 1 1 calc GR . . . .
H04C H 0.1182 0.3647 1.2097 0.080 Uiso 1 1 calc GR . . . .
C041 C 0.52754(17) 0.68154(11) 0.49859(18) 0.0578(10) Uani 1 1 d . . . . .
H041 H 0.5135 0.6844 0.4546 0.069 Uiso 1 1 calc R . . . .
C042 C 0.07823(18) 0.57636(10) 1.0945(2) 0.0672(11) Uani 1 1 d . . . . .
H04D H 0.1115 0.5847 1.1220 0.101 Uiso 1 1 calc GR . . . .
H04E H 0.0519 0.5951 1.0822 0.101 Uiso 1 1 calc GR . . . .
H04F H 0.0941 0.5660 1.0547 0.101 Uiso 1 1 calc GR . . . .
C043 C 0.53089(19) 0.73279(11) 0.19770(19) 0.0637(11) Uani 1 1 d . . . . .
H04G H 0.5593 0.7357 0.1618 0.096 Uiso 1 1 calc GR . . . .
H04H H 0.4927 0.7435 0.1858 0.096 Uiso 1 1 calc GR . . . .
H04I H 0.5243 0.7088 0.2053 0.096 Uiso 1 1 calc GR . . . .
C044 C 0.4085(2) 0.37151(10) 1.14243(19) 0.0629(10) Uani 1 1 d . . . . .
H044 H 0.3826 0.3677 1.1056 0.075 Uiso 1 1 calc R . . . .
C045 C 0.92586(17) 0.57613(10) 0.3616(2) 0.0593(10) Uani 1 1 d . . . . .
H045 H 0.9126 0.5745 0.3171 0.071 Uiso 1 1 calc R . . . .
C046 C 0.57044(19) 0.15822(11) 0.5286(2) 0.0655(11) Uani 1 1 d . . . . .
H046 H 0.5910 0.1390 0.5450 0.079 Uiso 1 1 calc R . . . .
C047 C 0.91745(18) 0.60010(12) 0.4720(2) 0.0661(11) Uani 1 1 d . . . . .
H047 H 0.8984 0.6150 0.5016 0.079 Uiso 1 1 calc R . . . .
C048 C 0.48646(17) 0.38185(11) 1.2515(2) 0.0689(12) Uani 1 1 d . . . . .
H048 H 0.5123 0.3852 1.2886 0.083 Uiso 1 1 calc R . . . .
C049 C 0.69446(18) 0.78839(9) 0.35986(19) 0.0552(10) Uani 1 1 d . . . . .
H04J H 0.7293 0.7888 0.3311 0.083 Uiso 1 1 calc GR . . . .
H04K H 0.6920 0.8097 0.3838 0.083 Uiso 1 1 calc GR . . . .
H04L H 0.6579 0.7852 0.3332 0.083 Uiso 1 1 calc GR . . . .
C04A C 0.56030(18) 0.21910(12) 0.52210(19) 0.0615(10) Uani 1 1 d . . . . .
H04M H 0.5737 0.2410 0.5335 0.074 Uiso 1 1 calc R . . . .
C04B C 0.48744(17) 0.18272(14) 0.4656(2) 0.0756(14) Uani 1 1 d . . . . .
H04N H 0.4515 0.1800 0.4405 0.091 Uiso 1 1 calc R . . . .
C04C C 0.86703(16) 0.29706(10) 0.6550(3) 0.0737(14) Uani 1 1 d . . . . .
C04D C 0.8853(2) 0.66383(11) 0.1499(2) 0.0742(11) Uani 1 1 d . . . . .
H04O H 0.8707 0.6742 0.1078 0.089 Uiso 1 1 calc R . . . .
C04E C 0.50814(18) 0.21495(14) 0.4806(2) 0.0735(13) Uani 1 1 d . . . . .
H04P H 0.4878 0.2341 0.4634 0.088 Uiso 1 1 calc R . . . .
C04F C 0.48861(18) 0.68794(13) 0.5520(2) 0.0666(12) Uani 1 1 d . . . . .
H04Q H 0.4486 0.6952 0.5436 0.080 Uiso 1 1 calc R . . . .
C04G C 0.99691(19) 0.55988(13) 0.4500(2) 0.0766(13) Uani 1 1 d . . . . .
H04R H 1.0298 0.5467 0.4652 0.092 Uiso 1 1 calc R . . . .
C04H C 0.4590(2) 0.34991(11) 1.1543(2) 0.0763(12) Uani 1 1 d . . . . .
H04S H 0.4660 0.3316 1.1255 0.092 Uiso 1 1 calc R . . . .
C04I C 0.49758(19) 0.35536(12) 1.2068(2) 0.0774(12) Uani 1 1 d . . . . .
H04T H 0.5317 0.3414 1.2131 0.093 Uiso 1 1 calc R . . . .
C04J C 0.8288(2) 0.72104(12) 0.5423(2) 0.0753(13) Uani 1 1 d . . . . .
H04U H 0.7946 0.7317 0.5657 0.090 Uiso 1 1 calc R . . . .
C04K C 0.97719(19) 0.55769(12) 0.3837(2) 0.0735(12) Uani 1 1 d . . . . .
H04V H 0.9982 0.5439 0.3538 0.088 Uiso 1 1 calc R . . . .
C04L C 0.0196(2) 0.56305(12) 1.1995(2) 0.0791(13) Uani 1 1 d . . . . .
H04W H -0.0017 0.5450 1.2221 0.119 Uiso 1 1 calc GR . . . .
H04X H -0.0077 0.5820 1.1919 0.119 Uiso 1 1 calc GR . . . .
H04Y H 0.0538 0.5704 1.2267 0.119 Uiso 1 1 calc GR . . . .
C04M C 0.8787(2) 0.62499(11) 0.1416(2) 0.0712(12) Uani 1 1 d . . . . .
H04Z H 0.8895 0.6138 0.1831 0.107 Uiso 1 1 calc GR . . . .
HD H 0.9055 0.6172 0.1069 0.107 Uiso 1 1 calc GR . . . .
HE H 0.8371 0.6195 0.1295 0.107 Uiso 1 1 calc GR . . . .
C04N C 0.5193(2) 0.15447(14) 0.4874(2) 0.0890(14) Uani 1 1 d . . . . .
H04 H 0.5066 0.1327 0.4743 0.107 Uiso 1 1 calc R . . . .
C04O C 0.2121(2) 0.34482(11) 1.0173(2) 0.0690(11) Uani 1 1 d . . . . .
H3AA H 0.2009 0.3591 0.9799 0.104 Uiso 1 1 calc GR . . . .
HF H 0.2140 0.3214 1.0028 0.104 Uiso 1 1 calc GR . . . .
HG H 0.2515 0.3517 1.0347 0.104 Uiso 1 1 calc GR . . . .
C04P C 0.7044(3) 0.70929(12) 0.1220(2) 0.0816(16) Uani 1 1 d . . . . .
H4AA H 0.7242 0.6875 0.1167 0.122 Uiso 1 1 calc GR . . . .
HH H 0.7082 0.7224 0.0815 0.122 Uiso 1 1 calc GR . . . .
HI H 0.6618 0.7058 0.1312 0.122 Uiso 1 1 calc GR . . . .
C04Q C 0.7121(2) 0.76348(11) 0.1857(2) 0.0689(12) Uani 1 1 d . . . . .
H5AA H 0.6707 0.7634 0.2013 0.103 Uiso 1 1 calc GR . . . .
HJ H 0.7135 0.7747 0.1429 0.103 Uiso 1 1 calc GR . . . .
HK H 0.7379 0.7755 0.2173 0.103 Uiso 1 1 calc GR . . . .
C04R C 0.9676(2) 0.58157(14) 0.4932(2) 0.0800(14) Uani 1 1 d . . . . .
H6AA H 0.9819 0.5838 0.5373 0.096 Uiso 1 1 calc R . . . .
C04S C 0.1655(2) 0.34825(10) 1.0708(2) 0.0940(12) Uani 1 1 d . . . . .
H7AA H 0.1794 0.3322 1.1058 0.113 Uiso 1 1 calc R . . . .
C04T C 0.00830(18) 0.44902(13) 1.1426(3) 0.0885(17) Uani 1 1 d . . . . .
H8AA H 0.0127 0.4421 1.1887 0.133 Uiso 1 1 calc GR . . . .
HL H -0.0301 0.4408 1.1247 0.133 Uiso 1 1 calc GR . . . .
HM H 0.0094 0.4736 1.1397 0.133 Uiso 1 1 calc GR . . . .
C04U C 0.7069(3) 0.17526(12) 0.9032(2) 0.0813(14) Uani 1 1 d . . . . .
C04V C 0.93432(17) 0.70183(13) 0.3582(4) 0.096(2) Uani 1 1 d . . . . .
H9AA H 0.9288 0.6956 0.4043 0.144 Uiso 1 1 calc GR . . . .
HN H 0.9707 0.7154 0.3543 0.144 Uiso 1 1 calc GR . . . .
HO H 0.9382 0.6814 0.3315 0.144 Uiso 1 1 calc GR . . . .
C04W C 0.0528(2) 0.43946(15) 1.0286(2) 0.1017(14) Uani 1 1 d . . . . .
H0BA H 0.0490 0.4635 1.0190 0.153 Uiso 1 1 calc GR . . . .
HP H 0.0170 0.4276 1.0124 0.153 Uiso 1 1 calc GR . . . .
HQ H 0.0883 0.4305 1.0069 0.153 Uiso 1 1 calc GR . . . .
C04X C 0.7798(3) 0.11796(11) 0.5365(3) 0.0857(16) Uani 1 1 d . . . . .
H1BA H 0.8070 0.1278 0.5029 0.103 Uiso 1 1 calc R . . . .
C04Y C 0.6699(3) 0.14620(14) 0.9179(2) 0.0838(15) Uani 1 1 d . . . . .
H2BA H 0.6608 0.1305 0.8840 0.101 Uiso 1 1 calc R . . . .
C04Z C 0.8870(2) 0.31636(12) 0.7091(4) 0.0985(19) Uani 1 1 d . . . . .
H3BA H 0.8782 0.3094 0.7526 0.118 Uiso 1 1 calc R . . . .
C050 C 0.93991(19) 0.18047(12) 0.6136(3) 0.0870(16) Uani 1 1 d . . . . .
H050 H 0.9665 0.1742 0.6517 0.104 Uiso 1 1 calc R . . . .
C051 C 0.9208(2) 0.34661(13) 0.6985(4) 0.115(2) Uani 1 1 d . . . . .
H051 H 0.9330 0.3599 0.7351 0.138 Uiso 1 1 calc R . . . .
C052 C 0.8100(2) 0.08509(11) 0.5624(3) 0.0846(14) Uani 1 1 d . . . . .
H05A H 0.8491 0.0905 0.5824 0.127 Uiso 1 1 calc GR . . . .
H05B H 0.8156 0.0695 0.5257 0.127 Uiso 1 1 calc GR . . . .
H05C H 0.7844 0.0746 0.5953 0.127 Uiso 1 1 calc GR . . . .
C053 C 0.8414(3) 0.68805(13) 0.5783(2) 0.0923(17) Uani 1 1 d . . . . .
H05D H 0.8060 0.6735 0.5748 0.139 Uiso 1 1 calc GR . . . .
H05E H 0.8504 0.6927 0.6247 0.139 Uiso 1 1 calc GR . . . .
H05F H 0.8758 0.6768 0.5584 0.139 Uiso 1 1 calc GR . . . .
C054 C 0.9607(2) 0.21557(16) 0.5864(4) 0.112(2) Uani 1 1 d . . . . .
H05G H 0.9338 0.2225 0.5502 0.169 Uiso 1 1 calc GR . . . .
H05H H 1.0018 0.2138 0.5704 0.169 Uiso 1 1 calc GR . . . .
H05I H 0.9593 0.2323 0.6217 0.169 Uiso 1 1 calc GR . . . .
C055 C 0.9475(2) 0.67491(19) 0.1599(4) 0.129(2) Uani 1 1 d . . . . .
H05J H 0.9484 0.6993 0.1659 0.194 Uiso 1 1 calc GR . . . .
H05K H 0.9711 0.6689 0.1214 0.194 Uiso 1 1 calc GR . . . .
H05L H 0.9646 0.6640 0.1991 0.194 Uiso 1 1 calc GR . . . .
C056 C 0.9355(3) 0.35641(15) 0.6361(5) 0.123(3) Uani 1 1 d . . . . .
H056 H 0.9577 0.3765 0.6298 0.148 Uiso 1 1 calc R . . . .
C057 C 0.2517(3) 0.44054(13) 1.4070(2) 0.113(2) Uani 1 1 d . . . . .
H057 H 0.2199 0.4230 1.4121 0.136 Uiso 1 1 calc R . . . .
C058 C 0.8317(3) 0.20507(19) 0.4350(3) 0.119(2) Uani 1 1 d . . . . .
H058 H 0.8494 0.2281 0.4390 0.143 Uiso 1 1 calc R . . . .
C059 C 0.7251(3) 0.04119(13) 0.7177(4) 0.101(2) Uani 1 1 d . . . . .
H05M H 0.7567 0.0402 0.6847 0.151 Uiso 1 1 calc GR . . . .
H05N H 0.7041 0.0196 0.7190 0.151 Uiso 1 1 calc GR . . . .
H05O H 0.7431 0.0459 0.7610 0.151 Uiso 1 1 calc GR . . . .
C05A C 0.6632(3) 0.16538(16) 1.0317(2) 0.1108(18) Uani 1 1 d . . . . .
H05P H 0.6493 0.1618 1.0750 0.133 Uiso 1 1 calc R . . . .
C05B C 0.6472(3) 0.14089(17) 0.9814(3) 0.105(2) Uani 1 1 d . . . . .
H05Q H 0.6225 0.1221 0.9910 0.126 Uiso 1 1 calc R . . . .
C05C C 0.3045(3) 0.41915(13) 1.4047(3) 0.1667(18) Uani 1 1 d . . . . .
H05R H 0.2967 0.4002 1.3751 0.250 Uiso 1 1 calc GR . . . .
H05S H 0.3140 0.4107 1.4489 0.250 Uiso 1 1 calc GR . . . .
H05T H 0.3386 0.4321 1.3885 0.250 Uiso 1 1 calc GR . . . .
C05D C 0.8825(3) 0.30778(14) 0.5931(4) 0.108(2) Uani 1 1 d . . . . .
H05U H 0.8691 0.2952 0.5561 0.130 Uiso 1 1 calc R . . . .
C05E C 0.1083(2) 0.33826(15) 1.0566(3) 0.1527(17) Uani 1 1 d . U . . .
H05V H 0.0829 0.3424 1.0946 0.229 Uiso 1 1 calc GR . . . .
H05W H 0.1081 0.3142 1.0463 0.229 Uiso 1 1 calc GR . . . .
H05X H 0.0928 0.3509 1.0186 0.229 Uiso 1 1 calc GR . . . .
C05F C 0.7192(4) 0.19795(15) 0.9543(3) 0.127(3) Uani 1 1 d . . . . .
H05Y H 0.7429 0.2172 0.9455 0.153 Uiso 1 1 calc R . . . .
C05G C 0.7203(3) 0.11367(15) 0.5046(3) 0.1024(18) Uani 1 1 d . . . . .
H05Z H 0.6919 0.1049 0.5367 0.154 Uiso 1 1 calc GR . . . .
HR H 0.7235 0.0979 0.4679 0.154 Uiso 1 1 calc GR . . . .
HS H 0.7060 0.1354 0.4881 0.154 Uiso 1 1 calc GR . . . .
C05H C 0.8463(3) 0.10748(12) 0.7564(3) 0.0983(19) Uani 1 1 d . . . . .
H05 H 0.8246 0.0877 0.7370 0.118 Uiso 1 1 calc R . . . .
C05I C 0.8784(3) 0.74568(15) 0.5455(3) 0.136(2) Uani 1 1 d . . . . .
H4BA H 0.9129 0.7369 0.5215 0.203 Uiso 1 1 calc GR . . . .
HT H 0.8900 0.7496 0.5915 0.203 Uiso 1 1 calc GR . . . .
HU H 0.8652 0.7669 0.5255 0.203 Uiso 1 1 calc GR . . . .
C05J C 0.8331(3) 0.10739(16) 0.8328(3) 0.132(2) Uani 1 1 d . . . . .
H5BA H 0.8467 0.1286 0.8522 0.198 Uiso 1 1 calc GR . . . .
HV H 0.8547 0.0887 0.8538 0.198 Uiso 1 1 calc GR . . . .
HW H 0.7899 0.1048 0.8395 0.198 Uiso 1 1 calc GR . . . .
C05K C 0.9182(3) 0.33733(17) 0.5824(5) 0.130(3) Uani 1 1 d . . . . .
H6BA H 0.9297 0.3436 0.5393 0.155 Uiso 1 1 calc R . . . .
C05L C 0.6968(4) 0.19294(17) 1.0206(3) 0.146(3) Uani 1 1 d . . . . .
H7BA H 0.7055 0.2085 1.0548 0.176 Uiso 1 1 calc R . . . .
C05M C 0.2365(4) 0.4620(3) 1.4591(3) 0.231(4) Uani 1 1 d . . . . .
H8BA H 0.2669 0.4797 1.4636 0.346 Uiso 1 1 calc GR . . . .
HX H 0.2349 0.4491 1.5000 0.346 Uiso 1 1 calc GR . . . .
HY H 0.1973 0.4722 1.4499 0.346 Uiso 1 1 calc GR . . . .
C05N C 0.9740(3) 0.1905(2) 0.8076(4) 0.130(3) Uani 1 1 d . . . . .
H9BA H 1.0055 0.1758 0.7881 0.156 Uiso 1 1 calc R . . . .
C05O C 0.9141(3) 0.10312(15) 0.7403(4) 0.142(3) Uani 1 1 d . . . . .
H0CA H 0.9193 0.1040 0.6925 0.212 Uiso 1 1 calc GR . . . .
HZ H 0.9283 0.0814 0.7570 0.212 Uiso 1 1 calc GR . . . .
H5CA H 0.9374 0.1212 0.7612 0.212 Uiso 1 1 calc GR . . . .
C05P C 0.9448(3) 0.15194(16) 0.5580(4) 0.127(2) Uani 1 1 d . . . . .
H1CA H 0.9320 0.1303 0.5761 0.191 Uiso 1 1 calc GR . . . .
H6CA H 0.9864 0.1502 0.5437 0.191 Uiso 1 1 calc GR . . . .
H7CA H 0.9189 0.1579 0.5204 0.191 Uiso 1 1 calc GR . . . .
C05Q C 0.7772(4) 0.2085(2) 0.3992(4) 0.141(3) Uani 1 1 d . . . . .
H2CA H 0.7635 0.1863 0.3842 0.212 Uiso 1 1 calc GR . . . .
H8CA H 0.7834 0.2231 0.3611 0.212 Uiso 1 1 calc GR . . . .
H9CA H 0.7468 0.2184 0.4276 0.212 Uiso 1 1 calc GR . . . .
C05R C 0.6376(3) 0.07320(18) 0.7546(4) 0.188(2) Uani 1 1 d . . . . .
H3CA H 0.6586 0.0823 0.7934 0.283 Uiso 1 1 calc GR . . . .
H0DA H 0.6196 0.0515 0.7658 0.283 Uiso 1 1 calc GR . . . .
H1DA H 0.6059 0.0888 0.7405 0.283 Uiso 1 1 calc GR . . . .
C05T C 0.8742(3) 0.75244(19) 0.3171(7) 0.207(4) Uani 1 1 d . U . . .
H4CA H 0.8683 0.7663 0.3563 0.310 Uiso 1 1 calc GR . . . .
H2DA H 0.8389 0.7543 0.2880 0.310 Uiso 1 1 calc GR . . . .
H3DA H 0.9098 0.7603 0.2939 0.310 Uiso 1 1 calc GR . . . .
C14 C 0.9930(4) 0.2243(3) 0.7966(6) 0.276(4) Uani 1 1 d . . . . .
H14A H 0.9753 0.2325 0.7553 0.414 Uiso 1 1 calc GR . . . .
H14B H 1.0369 0.2250 0.7941 0.414 Uiso 1 1 calc GR . . . .
H14C H 0.9799 0.2385 0.8331 0.414 Uiso 1 1 calc GR . . . .
C16 C 0.9640(4) 0.1774(4) 0.8756(5) 0.282(6) Uani 1 1 d . . . . .
H16A H 0.9262 0.1864 0.8923 0.422 Uiso 1 1 calc GR . . . .
H16B H 0.9973 0.1844 0.9046 0.422 Uiso 1 1 calc GR . . . .
H16C H 0.9620 0.1528 0.8745 0.422 Uiso 1 1 calc GR . . . .
C17 C 0.8771(8) 0.1837(5) 0.4046(8) 0.320(10) Uiso 1 1 d . . . . .
H17A H 0.9085 0.1783 0.4372 0.479 Uiso 1 1 calc GR . . . .
H17B H 0.8948 0.1956 0.3675 0.479 Uiso 1 1 calc GR . . . .
H17C H 0.8583 0.1629 0.3889 0.479 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O00W 1.931(2) . ?
Zn01 O012 1.949(2) . ?
Zn01 O018 1.943(2) . ?
Zn01 N01N 2.062(2) . ?
Zn02 O00T 1.957(2) . ?
Zn02 O011 1.9279(19) . ?
Zn02 O01D 1.943(2) . ?
Zn02 N01Q 2.039(2) . ?
Zn03 O01J 1.922(2) . ?
Zn03 O01M 1.951(2) . ?
Zn03 O01V 1.914(3) . ?
Zn03 N01W 2.036(3) . ?
Ti04 Ti07 3.1233(7) . ?
Ti04 Ti09 3.1113(7) . ?
Ti04 O00N 1.9938(19) . ?
Ti04 O00Q 2.034(2) . ?
Ti04 O00U 1.9812(19) . ?
Ti04 O00Y 1.764(2) . ?
Ti04 O019 2.043(2) . ?
Ti04 O01C 1.9835(19) . ?
Ti05 Ti06 3.1139(7) . ?
Ti05 Ti08 3.1093(7) . ?
Ti05 O00M 1.9743(19) . ?
Ti05 O00O 2.0210(19) . ?
Ti05 O00X 2.031(2) . ?
Ti05 O014 1.987(2) . ?
Ti05 O015 1.968(2) . ?
Ti05 O01H 1.779(2) . ?
Ti06 Ti08 3.1273(7) . ?
Ti06 O00M 1.9837(18) . ?
Ti06 O00O 2.0312(19) . ?
Ti06 O00V 1.9671(19) . ?
Ti06 O013 2.032(2) . ?
Ti06 O017 1.983(2) . ?
Ti06 O01F 1.774(2) . ?
Ti07 Ti09 3.0977(7) . ?
Ti07 O00N 1.9888(18) . ?
Ti07 O00P 1.9776(19) . ?
Ti07 O00Q 2.027(2) . ?
Ti07 O016 2.012(2) . ?
Ti07 O01B 1.985(2) . ?
Ti07 O01G 1.779(2) . ?
Ti08 O00M 1.9910(19) . ?
Ti08 O00R 1.9837(19) . ?
Ti08 O00S 1.976(2) . ?
Ti08 O00X 2.031(2) . ?
Ti08 O010 1.780(2) . ?
Ti08 O013 2.0216(19) . ?
Ti09 O00N 1.9753(19) . ?
Ti09 O00Z 1.981(2) . ?
Ti09 O016 2.016(2) . ?
Ti09 O019 2.015(2) . ?
Ti09 O01A 1.977(2) . ?
Ti09 O01E 1.788(2) . ?
Ti0A Ti0B 3.1031(10) . ?
Ti0A Ti00 3.1227(12) . ?
Ti0A O01I 1.969(2) . ?
Ti0A O01L 1.992(3) . ?
Ti0A O01R 1.982(2) . ?
Ti0A O01S 2.016(2) . ?
Ti0A O01X 1.778(3) . ?
Ti0A O021 2.032(3) . ?
Ti0B Ti00 3.1031(10) . ?
Ti0B O01K 1.978(2) . ?
Ti0B O01L 1.980(2) . ?
Ti0B O01S 2.026(3) . ?
Ti0B O01Y 1.778(3) . ?
Ti0B O01Z 1.987(3) . ?
Ti0B O024 2.008(3) . ?
P00C O00P 1.5376(19) . ?
P00C O00U 1.5397(19) . ?
P00C O011 1.5143(19) . ?
P00C C02B 1.803(3) . ?
Ti00 O01L 1.975(2) . ?
Ti00 O020 1.961(3) . ?
Ti00 O021 2.011(4) . ?
Ti00 O022 1.993(3) . ?
Ti00 O024 2.021(3) . ?
Ti00 O03B 1.771(3) . ?
P00E O00S 1.540(2) . ?
P00E O00V 1.542(2) . ?
P00E O00W 1.518(2) . ?
P00E C026 1.794(3) . ?
P00F O00T 1.519(2) . ?
P00F O00Z 1.537(2) . ?
P00F O01C 1.538(2) . ?
P00F C02T 1.807(3) . ?
P00G O00R 1.537(2) . ?
P00G O012 1.505(2) . ?
P00G O015 1.544(2) . ?
P00G C02D 1.801(3) . ?
P00H O014 1.534(2) . ?
P00H O017 1.533(2) . ?
P00H O018 1.523(2) . ?
P00H C02S 1.805(3) . ?
P00I O01A 1.540(2) . ?
P00I O01B 1.535(2) . ?
P00I O01D 1.509(2) . ?
P00I C02X 1.801(3) . ?
P00J O01I 1.536(2) . ?
P00J O01J 1.512(2) . ?
P00J O01K 1.545(2) . ?
P00J C03C 1.797(3) . ?
P00K O01M 1.514(3) . ?
P00K O01R 1.537(3) . ?
P00K O020 1.546(3) . ?
P00K C04C 1.802(4) . ?
P00L O01V 1.507(3) . ?
P00L O01Z 1.537(3) . ?
P00L O022 1.529(3) . ?
P00L C04U 1.817(5) . ?
O00O C03F 1.439(3) . ?
O00Q C03U 1.443(4) . ?
O00X C03L 1.437(4) . ?
O00Y C02Z 1.426(4) . ?
O010 C032 1.418(4) . ?
O013 C02W 1.433(3) . ?
O016 C03H 1.439(4) . ?
O019 C03T 1.451(4) . ?
O01E C04J 1.396(5) . ?
O01F C057 1.421(5) . ?
O01G C04D 1.397(5) . ?
O01H C04S 1.414(4) . ?
N01N C02K 1.301(4) . ?
N01N C035 1.376(4) . ?
N01O C025 1.344(4) . ?
N01O C027 1.439(4) . ?
N01O C03D 1.391(4) . ?
N01P C023 1.442(4) . ?
N01P C02A 1.350(4) . ?
N01P C03J 1.383(4) . ?
N01Q C02A 1.317(4) . ?
N01Q C036 1.372(4) . ?
O01S C04X 1.474(5) . ?
N01T C02I 1.430(4) . ?
N01T C02K 1.347(4) . ?
N01T C037 1.388(4) . ?
N01U C028 1.432(4) . ?
N01U C02H 1.450(4) . ?
N01U C02N 1.413(4) . ?
N01W C025 1.301(4) . ?
N01W C03M 1.369(4) . ?
O01X C058 1.393(7) . ?
O01Y C03X 1.414(5) . ?
O021 C050 1.467(5) . ?
C023 C02P 1.393(4) . ?
C023 C02R 1.371(4) . ?
O024 C05H 1.441(6) . ?
C026 C030 1.395(4) . ?
C026 C03E 1.381(4) . ?
C027 C02J 1.382(4) . ?
C027 C02M 1.385(4) . ?
C028 C029 1.403(4) . ?
C028 C02C 1.402(4) . ?
C029 C02Q 1.381(4) . ?
C02B C02O 1.388(4) . ?
C02B C02U 1.382(4) . ?
C02C C02F 1.390(4) . ?
C02D C038 1.397(4) . ?
C02D C03A 1.383(4) . ?
C02E C02H 1.383(4) . ?
C02E C02J 1.393(4) . ?
C02F C02I 1.384(4) . ?
C02G C02H 1.396(4) . ?
C02G C02M 1.380(4) . ?
C02I C02Q 1.389(4) . ?
C02L C02N 1.392(4) . ?
C02L C02P 1.391(4) . ?
C02N C02V 1.392(4) . ?
C02O C031 1.380(4) . ?
C02R C02V 1.388(4) . ?
C02S C03I 1.382(5) . ?
C02S C044 1.396(5) . ?
C02T C033 1.383(4) . ?
C02T C041 1.388(5) . ?
C02U C02Y 1.389(4) . ?
C02W C03P 1.527(5) . ?
C02W C03Z 1.509(5) . ?
C02X C045 1.392(5) . ?
C02X C047 1.393(5) . ?
C02Y C039 1.357(5) . ?
C02Z C03W 1.530(5) . ?
C02Z C043 1.525(5) . ?
C030 C034 1.395(5) . ?
C031 C039 1.393(5) . ?
C032 C042 1.511(5) . ?
C032 C04L 1.503(6) . ?
C033 C03K 1.386(5) . ?
C034 C03G 1.351(5) . ?
C035 C037 1.352(4) . ?
C036 C03J 1.360(4) . ?
C038 C03Y 1.393(5) . ?
C03A C03R 1.394(5) . ?
O03B C05N 1.401(7) . ?
C03C C046 1.404(5) . ?
C03C C04A 1.357(5) . ?
C03D C03M 1.349(5) . ?
C03E C03V 1.390(5) . ?
C03F C03S 1.513(5) . ?
C03F C040 1.515(5) . ?
C03G C03V 1.388(5) . ?
C03H C04V 1.456(6) . ?
C03H C05T 1.265(9) . ?
C03I C048 1.398(5) . ?
C03K C03N 1.373(6) . ?
C03L C04T 1.487(6) . ?
C03L C04W 1.502(6) . ?
C03N C04F 1.380(5) . ?
C03O C03T 1.517(5) . ?
C03Q C03R 1.384(5) . ?
C03Q C03Y 1.382(6) . ?
C03T C049 1.475(5) . ?
C03U C04P 1.489(6) . ?
C03U C04Q 1.462(5) . ?
C03X C059 1.472(7) . ?
C03X C05R 1.473(8) . ?
C041 C04F 1.394(5) . ?
C044 C04H 1.405(6) . ?
C045 C04K 1.397(6) . ?
C046 C04N 1.383(6) . ?
C047 C04R 1.374(6) . ?
C048 C04I 1.388(6) . ?
C04A C04E 1.406(5) . ?
C04B C04E 1.367(7) . ?
C04B C04N 1.370(7) . ?
C04C C04Z 1.380(8) . ?
C04C C05D 1.350(9) . ?
C04D C04M 1.531(6) . ?
C04D C055 1.436(7) . ?
C04G C04K 1.385(6) . ?
C04G C04R 1.372(7) . ?
C04H C04I 1.349(6) . ?
C04J C053 1.496(7) . ?
C04J C05I 1.448(8) . ?
C04O C04S 1.492(6) . ?
C04S C05E 1.333(7) . ?
C04U C04Y 1.425(8) . ?
C04U C05F 1.372(7) . ?
C04X C052 1.528(7) . ?
C04X C05G 1.446(8) . ?
C04Y C05B 1.382(8) . ?
C04Z C051 1.408(7) . ?
C050 C054 1.543(8) . ?
C050 C05P 1.575(8) . ?
C051 C056 1.344(11) . ?
C056 C05K 1.352(11) . ?
C057 C05C 1.426(9) . ?
C057 C05M 1.378(10) . ?
C058 C05Q 1.383(10) . ?
C058 C17 1.435(19) . ?
C05A C05B 1.423(8) . ?
C05A C05L 1.321(10) . ?
C05D C05K 1.409(8) . ?
C05F C05L 1.429(9) . ?
C05H C05J 1.551(9) . ?
C05H C05O 1.531(9) . ?
C05N C14 1.397(12) . ?
C05N C16 1.468(12) . ?

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
O00W Zn01 O012 122.15(8) . . ?
O00W Zn01 O018 118.63(9) . . ?
O00W Zn01 N01N 102.03(9) . . ?
O012 Zn01 N01N 91.05(9) . . ?
O018 Zn01 O012 110.52(9) . . ?
O018 Zn01 N01N 106.42(9) . . ?
O00T Zn02 N01Q 94.65(9) . . ?
O011 Zn02 O00T 117.88(8) . . ?
O011 Zn02 O01D 116.26(9) . . ?
O011 Zn02 N01Q 102.37(9) . . ?
O01D Zn02 O00T 118.67(9) . . ?
O01D Zn02 N01Q 100.02(9) . . ?
O01J Zn03 O01M 113.27(11) . . ?
O01J Zn03 N01W 105.41(10) . . ?
O01M Zn03 N01W 100.36(10) . . ?
O01V Zn03 O01J 118.34(10) . . ?
O01V Zn03 O01M 119.82(12) . . ?
O01V Zn03 N01W 94.02(11) . . ?
Ti09 Ti04 Ti07 59.585(16) . . ?
O00N Ti04 Ti07 38.29(5) . . ?
O00N Ti04 Ti09 38.17(5) . . ?
O00N Ti04 O00Q 77.37(8) . . ?
O00N Ti04 O019 77.31(8) . . ?
O00Q Ti04 Ti07 39.66(5) . . ?
O00Q Ti04 Ti09 85.20(6) . . ?
O00Q Ti04 O019 88.18(8) . . ?
O00U Ti04 Ti07 81.43(5) . . ?
O00U Ti04 Ti09 124.87(6) . . ?
O00U Ti04 O00N 87.00(8) . . ?
O00U Ti04 O00Q 87.73(8) . . ?
O00U Ti04 O019 164.29(8) . . ?
O00U Ti04 O01C 92.31(8) . . ?
O00Y Ti04 Ti07 140.19(7) . . ?
O00Y Ti04 Ti09 138.79(7) . . ?
O00Y Ti04 O00N 176.20(9) . . ?
O00Y Ti04 O00Q 100.73(9) . . ?
O00Y Ti04 O00U 96.24(8) . . ?
O00Y Ti04 O019 99.42(9) . . ?
O00Y Ti04 O01C 94.95(9) . . ?
O019 Ti04 Ti07 85.76(6) . . ?
O019 Ti04 Ti09 39.60(6) . . ?
O01C Ti04 Ti07 124.80(6) . . ?
O01C Ti04 Ti09 81.84(6) . . ?
O01C Ti04 O00N 86.88(8) . . ?
O01C Ti04 O00Q 164.22(8) . . ?
O01C Ti04 O019 87.55(8) . . ?
Ti08 Ti05 Ti06 60.334(15) . . ?
O00M Ti05 Ti06 38.23(5) . . ?
O00M Ti05 Ti08 38.55(5) . . ?
O00M Ti05 O00O 77.58(8) . . ?
O00M Ti05 O00X 77.94(8) . . ?
O00M Ti05 O014 87.34(8) . . ?
O00O Ti05 Ti06 39.91(5) . . ?
O00O Ti05 Ti08 86.32(6) . . ?
O00O Ti05 O00X 88.26(8) . . ?
O00X Ti05 Ti06 86.06(6) . . ?
O00X Ti05 Ti08 40.05(6) . . ?
O014 Ti05 Ti06 82.00(6) . . ?
O014 Ti05 Ti08 125.41(6) . . ?
O014 Ti05 O00O 88.09(8) . . ?
O014 Ti05 O00X 165.27(8) . . ?
O015 Ti05 Ti06 125.65(6) . . ?
O015 Ti05 Ti08 81.71(6) . . ?
O015 Ti05 O00M 87.79(8) . . ?
O015 Ti05 O00O 165.36(8) . . ?
O015 Ti05 O00X 87.98(8) . . ?
O015 Ti05 O014 91.99(8) . . ?
O01H Ti05 Ti06 138.51(7) . . ?
O01H Ti05 Ti08 138.62(8) . . ?
O01H Ti05 O00M 175.08(10) . . ?
O01H Ti05 O00O 98.78(9) . . ?
O01H Ti05 O00X 98.77(10) . . ?
O01H Ti05 O014 95.89(10) . . ?
O01H Ti05 O015 95.78(9) . . ?
Ti05 Ti06 Ti08 59.761(15) . . ?
O00M Ti06 Ti05 38.01(5) . . ?
O00M Ti06 Ti08 38.20(5) . . ?
O00M Ti06 O00O 77.13(8) . . ?
O00M Ti06 O013 76.97(7) . . ?
O00O Ti06 Ti05 39.67(5) . . ?
O00O Ti06 Ti08 85.66(6) . . ?
O00O Ti06 O013 87.98(8) . . ?
O00V Ti06 Ti05 125.80(6) . . ?
O00V Ti06 Ti08 81.89(6) . . ?
O00V Ti06 O00M 88.11(8) . . ?
O00V Ti06 O00O 165.18(8) . . ?
O00V Ti06 O013 87.49(8) . . ?
O00V Ti06 O017 92.32(8) . . ?
O013 Ti06 Ti05 85.24(6) . . ?
O013 Ti06 Ti08 39.39(5) . . ?
O017 Ti06 Ti05 81.19(6) . . ?
O017 Ti06 Ti08 123.90(6) . . ?
O017 Ti06 O00M 86.15(8) . . ?
O017 Ti06 O00O 87.96(8) . . ?
O017 Ti06 O013 163.12(8) . . ?
O01F Ti06 Ti05 135.58(7) . . ?
O01F Ti06 Ti08 140.79(8) . . ?
O01F Ti06 O00M 173.16(9) . . ?
O01F Ti06 O00O 96.22(9) . . ?
O01F Ti06 O00V 98.50(9) . . ?
O01F Ti06 O013 101.42(9) . . ?
O01F Ti06 O017 95.31(10) . . ?
Ti09 Ti07 Ti04 60.016(16) . . ?
O00N Ti07 Ti04 38.41(5) . . ?
O00N Ti07 Ti09 38.45(5) . . ?
O00N Ti07 O00Q 77.62(8) . . ?
O00N Ti07 O016 77.58(8) . . ?
O00P Ti07 Ti04 81.62(6) . . ?
O00P Ti07 Ti09 125.15(6) . . ?
O00P Ti07 O00N 87.06(8) . . ?
O00P Ti07 O00Q 88.02(8) . . ?
O00P Ti07 O016 164.55(8) . . ?
O00P Ti07 O01B 92.89(8) . . ?
O00Q Ti07 Ti04 39.80(6) . . ?
O00Q Ti07 Ti09 85.67(6) . . ?
O016 Ti07 Ti04 85.29(6) . . ?
O016 Ti07 Ti09 39.79(6) . . ?
O016 Ti07 O00Q 87.15(8) . . ?
O01B Ti07 Ti04 125.82(6) . . ?
O01B Ti07 Ti09 81.78(6) . . ?
O01B Ti07 O00N 87.72(8) . . ?
O01B Ti07 O00Q 165.25(8) . . ?
O01B Ti07 O016 88.13(9) . . ?
O01G Ti07 Ti04 139.73(7) . . ?
O01G Ti07 Ti09 139.51(7) . . ?
O01G Ti07 O00N 176.83(9) . . ?
O01G Ti07 O00P 95.22(9) . . ?
O01G Ti07 O00Q 100.22(9) . . ?
O01G Ti07 O016 100.08(9) . . ?
O01G Ti07 O01B 94.36(9) . . ?
Ti05 Ti08 Ti06 59.905(15) . . ?
O00M Ti08 Ti05 38.17(5) . . ?
O00M Ti08 Ti06 38.03(5) . . ?
O00M Ti08 O00X 77.55(8) . . ?
O00M Ti08 O013 77.06(8) . . ?
O00R Ti08 Ti05 81.59(6) . . ?
O00R Ti08 Ti06 126.23(6) . . ?
O00R Ti08 O00M 88.46(8) . . ?
O00R Ti08 O00X 87.02(8) . . ?
O00R Ti08 O013 165.35(8) . . ?
O00S Ti08 Ti05 124.02(6) . . ?
O00S Ti08 Ti06 81.28(6) . . ?
O00S Ti08 O00M 86.33(8) . . ?
O00S Ti08 O00R 93.02(8) . . ?
O00S Ti08 O00X 163.87(8) . . ?
O00S Ti08 O013 88.37(8) . . ?
O00X Ti08 Ti05 40.04(6) . . ?
O00X Ti08 Ti06 85.69(6) . . ?
O010 Ti08 Ti05 143.10(7) . . ?
O010 Ti08 Ti06 137.06(7) . . ?
O010 Ti08 O00M 175.09(9) . . ?
O010 Ti08 O00R 96.41(9) . . ?
O010 Ti08 O00S 92.85(9) . . ?
O010 Ti08 O00X 103.18(9) . . ?
O010 Ti08 O013 98.08(9) . . ?
O013 Ti08 Ti05 85.54(6) . . ?
O013 Ti08 Ti06 39.65(6) . . ?
O013 Ti08 O00X 87.63(8) . . ?
Ti07 Ti09 Ti04 60.399(16) . . ?
O00N Ti09 Ti04 38.59(5) . . ?
O00N Ti09 Ti07 38.76(5) . . ?
O00N Ti09 O00Z 87.29(8) . . ?
O00N Ti09 O016 77.79(8) . . ?
O00N Ti09 O019 78.38(8) . . ?
O00N Ti09 O01A 87.70(8) . . ?
O00Z Ti09 Ti04 81.97(6) . . ?
O00Z Ti09 Ti07 125.65(6) . . ?
O00Z Ti09 O016 165.03(9) . . ?
O00Z Ti09 O019 87.51(8) . . ?
O016 Ti09 Ti04 85.54(6) . . ?
O016 Ti09 Ti07 39.69(6) . . ?
O019 Ti09 Ti04 40.26(6) . . ?
O019 Ti09 Ti07 86.92(6) . . ?
O019 Ti09 O016 88.28(8) . . ?
O01A Ti09 Ti04 125.92(6) . . ?
O01A Ti09 Ti07 82.14(6) . . ?
O01A Ti09 O00Z 91.89(8) . . ?
O01A Ti09 O016 88.76(8) . . ?
O01A Ti09 O019 166.08(9) . . ?
O01E Ti09 Ti04 139.25(7) . . ?
O01E Ti09 Ti07 138.64(8) . . ?
O01E Ti09 O00N 176.15(10) . . ?
O01E Ti09 O00Z 95.58(9) . . ?
O01E Ti09 O016 99.27(9) . . ?
O01E Ti09 O019 99.14(9) . . ?
O01E Ti09 O01A 94.75(9) . . ?
Ti0B Ti0A Ti00 59.79(2) . . ?
O01I Ti0A Ti0B 81.96(7) . . ?
O01I Ti0A Ti00 124.58(8) . . ?
O01I Ti0A O01L 87.13(10) . . ?
O01I Ti0A O01R 92.38(10) . . ?
O01I Ti0A O01S 88.27(10) . . ?
O01I Ti0A O021 163.57(13) . . ?
O01L Ti0A Ti0B 38.49(6) . . ?
O01L Ti0A Ti00 37.88(7) . . ?
O01L Ti0A O01S 77.91(10) . . ?
O01L Ti0A O021 76.44(12) . . ?
O01R Ti0A Ti0B 125.82(9) . . ?
O01R Ti0A Ti00 81.62(9) . . ?
O01R Ti0A O01L 87.64(11) . . ?
O01R Ti0A O01S 165.49(13) . . ?
O01R Ti0A O021 87.51(11) . . ?
O01S Ti0A Ti0B 39.97(8) . . ?
O01S Ti0A Ti00 86.09(8) . . ?
O01S Ti0A O021 87.81(11) . . ?
O01X Ti0A Ti0B 138.96(9) . . ?
O01X Ti0A Ti00 140.07(9) . . ?
O01X Ti0A O01I 95.24(12) . . ?
O01X Ti0A O01L 176.26(11) . . ?
O01X Ti0A O01R 95.14(13) . . ?
O01X Ti0A O01S 99.24(12) . . ?
O01X Ti0A O021 101.14(14) . . ?
O021 Ti0A Ti0B 84.80(10) . . ?
O021 Ti0A Ti00 39.19(10) . . ?
Ti00 Ti0B Ti0A 60.42(2) . . ?
O01K Ti0B Ti0A 81.35(7) . . ?
O01K Ti0B Ti00 124.17(7) . . ?
O01K Ti0B O01L 86.39(10) . . ?
O01K Ti0B O01S 88.06(11) . . ?
O01K Ti0B O01Z 92.13(11) . . ?
O01K Ti0B O024 163.77(11) . . ?
O01L Ti0B Ti0A 38.75(8) . . ?
O01L Ti0B Ti00 38.25(7) . . ?
O01L Ti0B O01S 77.92(11) . . ?
O01L Ti0B O01Z 88.03(11) . . ?
O01L Ti0B O024 77.38(10) . . ?
O01S Ti0B Ti0A 39.72(7) . . ?
O01S Ti0B Ti00 86.44(8) . . ?
O01Y Ti0B Ti0A 138.86(10) . . ?
O01Y Ti0B Ti00 138.15(10) . . ?
O01Y Ti0B O01K 97.55(12) . . ?
O01Y Ti0B O01L 175.12(13) . . ?
O01Y Ti0B O01S 99.26(12) . . ?
O01Y Ti0B O01Z 94.67(13) . . ?
O01Y Ti0B O024 98.64(13) . . ?
O01Z Ti0B Ti0A 126.45(8) . . ?
O01Z Ti0B Ti00 81.80(9) . . ?
O01Z Ti0B O01S 165.92(11) . . ?
O01Z Ti0B O024 87.68(13) . . ?
O024 Ti0B Ti0A 85.71(10) . . ?
O024 Ti0B Ti00 39.78(8) . . ?
O024 Ti0B O01S 88.23(13) . . ?
O00P P00C O00U 111.23(10) . . ?
O00P P00C C02B 105.73(12) . . ?
O00U P00C C02B 108.17(12) . . ?
O011 P00C O00P 113.10(11) . . ?
O011 P00C O00U 112.40(11) . . ?
O011 P00C C02B 105.70(12) . . ?
Ti0B Ti00 Ti0A 59.79(2) . . ?
O01L Ti00 Ti0A 38.26(8) . . ?
O01L Ti00 Ti0B 38.38(6) . . ?
O01L Ti00 O021 77.30(11) . . ?
O01L Ti00 O022 88.02(12) . . ?
O01L Ti00 O024 77.22(11) . . ?
O020 Ti00 Ti0A 81.69(10) . . ?
O020 Ti00 Ti0B 125.08(9) . . ?
O020 Ti00 O01L 87.06(11) . . ?
O020 Ti00 O021 88.38(13) . . ?
O020 Ti00 O022 94.15(13) . . ?
O020 Ti00 O024 164.21(13) . . ?
O021 Ti00 Ti0A 39.67(8) . . ?
O021 Ti00 Ti0B 85.13(8) . . ?
O021 Ti00 O024 86.75(13) . . ?
O022 Ti00 Ti0A 126.08(9) . . ?
O022 Ti00 Ti0B 81.28(9) . . ?
O022 Ti00 O021 164.96(12) . . ?
O022 Ti00 O024 86.86(13) . . ?
O024 Ti00 Ti0A 84.98(10) . . ?
O024 Ti00 Ti0B 39.49(9) . . ?
O03B Ti00 Ti0A 136.55(14) . . ?
O03B Ti00 Ti0B 140.76(12) . . ?
O03B Ti00 O01L 174.43(16) . . ?
O03B Ti00 O020 94.16(14) . . ?
O03B Ti00 O021 97.29(16) . . ?
O03B Ti00 O022 97.31(16) . . ?
O03B Ti00 O024 101.35(14) . . ?
O00S P00E O00V 111.74(11) . . ?
O00S P00E C026 105.72(12) . . ?
O00V P00E C026 106.25(12) . . ?
O00W P00E O00S 111.65(11) . . ?
O00W P00E O00V 112.85(11) . . ?
O00W P00E C026 108.15(12) . . ?
O00T P00F O00Z 112.38(12) . . ?
O00T P00F O01C 111.67(11) . . ?
O00T P00F C02T 108.25(13) . . ?
O00Z P00F O01C 112.28(11) . . ?
O00Z P00F C02T 105.06(13) . . ?
O01C P00F C02T 106.75(13) . . ?
O00R P00G O015 110.78(11) . . ?
O00R P00G C02D 108.17(12) . . ?
O012 P00G O00R 112.52(11) . . ?
O012 P00G O015 112.57(11) . . ?
O012 P00G C02D 106.98(12) . . ?
O015 P00G C02D 105.39(12) . . ?
O014 P00H C02S 106.41(13) . . ?
O017 P00H O014 111.36(11) . . ?
O017 P00H C02S 106.49(14) . . ?
O018 P00H O014 112.57(12) . . ?
O018 P00H O017 112.72(11) . . ?
O018 P00H C02S 106.79(13) . . ?
O01A P00I C02X 105.87(14) . . ?
O01B P00I O01A 111.61(12) . . ?
O01B P00I C02X 107.27(13) . . ?
O01D P00I O01A 113.04(12) . . ?
O01D P00I O01B 112.31(12) . . ?
O01D P00I C02X 106.20(14) . . ?
O01I P00J O01K 110.40(13) . . ?
O01I P00J C03C 107.32(14) . . ?
O01J P00J O01I 112.42(13) . . ?
O01J P00J O01K 113.92(13) . . ?
O01J P00J C03C 105.99(14) . . ?
O01K P00J C03C 106.29(15) . . ?
O01M P00K O01R 113.07(14) . . ?
O01M P00K O020 111.40(17) . . ?
O01M P00K C04C 107.62(16) . . ?
O01R P00K O020 111.67(15) . . ?
O01R P00K C04C 105.5(2) . . ?
O020 P00K C04C 107.16(18) . . ?
O01V P00L O01Z 113.75(16) . . ?
O01V P00L O022 112.15(16) . . ?
O01V P00L C04U 104.80(19) . . ?
O01Z P00L C04U 106.04(19) . . ?
O022 P00L O01Z 110.40(17) . . ?
O022 P00L C04U 109.3(2) . . ?
Ti05 O00M Ti06 103.76(8) . . ?
Ti05 O00M Ti08 103.28(8) . . ?
Ti06 O00M Ti08 103.77(8) . . ?
Ti07 O00N Ti04 103.30(8) . . ?
Ti09 O00N Ti04 103.24(9) . . ?
Ti09 O00N Ti07 102.79(8) . . ?
Ti05 O00O Ti06 100.43(8) . . ?
C03F O00O Ti05 131.32(17) . . ?
C03F O00O Ti06 126.38(17) . . ?
P00C O00P Ti07 126.58(11) . . ?
Ti07 O00Q Ti04 100.54(9) . . ?
C03U O00Q Ti04 131.86(19) . . ?
C03U O00Q Ti07 124.81(19) . . ?
P00G O00R Ti08 125.42(12) . . ?
P00E O00S Ti08 128.51(12) . . ?
P00F O00T Zn02 126.65(12) . . ?
P00C O00U Ti04 126.53(11) . . ?
P00E O00V Ti06 127.32(11) . . ?
P00E O00W Zn01 124.69(12) . . ?
Ti05 O00X Ti08 99.91(9) . . ?
C03L O00X Ti05 125.44(19) . . ?
C03L O00X Ti08 132.07(19) . . ?
C02Z O00Y Ti04 166.98(19) . . ?
P00F O00Z Ti09 126.62(12) . . ?
C032 O010 Ti08 156.4(2) . . ?
P00C O011 Zn02 128.43(12) . . ?
P00G O012 Zn01 132.11(12) . . ?
Ti08 O013 Ti06 100.96(8) . . ?
C02W O013 Ti06 130.64(17) . . ?
C02W O013 Ti08 126.82(17) . . ?
P00H O014 Ti05 125.37(12) . . ?
P00G O015 Ti05 126.47(12) . . ?
Ti07 O016 Ti09 100.51(9) . . ?
C03H O016 Ti07 129.1(2) . . ?
C03H O016 Ti09 129.9(2) . . ?
P00H O017 Ti06 126.87(12) . . ?
P00H O018 Zn01 130.57(12) . . ?
Ti09 O019 Ti04 100.14(9) . . ?
C03T O019 Ti04 132.16(18) . . ?
C03T O019 Ti09 125.16(18) . . ?
P00I O01A Ti09 125.83(12) . . ?
P00I O01B Ti07 125.77(12) . . ?
P00F O01C Ti04 126.79(11) . . ?
P00I O01D Zn02 128.87(13) . . ?
C04J O01E Ti09 154.4(3) . . ?
C057 O01F Ti06 164.7(3) . . ?
C04D O01G Ti07 153.5(2) . . ?
C04S O01H Ti05 161.6(3) . . ?
P00J O01I Ti0A 126.47(14) . . ?
P00J O01J Zn03 129.20(13) . . ?
P00J O01K Ti0B 126.86(14) . . ?
Ti0B O01L Ti0A 102.76(11) . . ?
Ti00 O01L Ti0A 103.87(11) . . ?
Ti00 O01L Ti0B 103.37(11) . . ?
P00K O01M Zn03 128.25(14) . . ?
C02K N01N Zn01 114.6(2) . . ?
C02K N01N C035 106.2(2) . . ?
C035 N01N Zn01 134.4(2) . . ?
C025 N01O C027 125.6(2) . . ?
C025 N01O C03D 106.9(2) . . ?
C03D N01O C027 127.0(2) . . ?
C02A N01P C023 126.2(2) . . ?
C02A N01P C03J 106.9(2) . . ?
C03J N01P C023 126.9(2) . . ?
C02A N01Q Zn02 120.92(19) . . ?
C02A N01Q C036 106.6(2) . . ?
C036 N01Q Zn02 131.1(2) . . ?
P00K O01R Ti0A 126.22(17) . . ?
Ti0A O01S Ti0B 100.30(11) . . ?
C04X O01S Ti0A 123.5(3) . . ?
C04X O01S Ti0B 135.0(3) . . ?
C02K N01T C02I 123.9(2) . . ?
C02K N01T C037 106.4(2) . . ?
C037 N01T C02I 129.7(2) . . ?
C028 N01U C02H 112.3(2) . . ?
C02N N01U C028 121.4(2) . . ?
C02N N01U C02H 117.2(2) . . ?
P00L O01V Zn03 130.70(17) . . ?
C025 N01W Zn03 127.0(2) . . ?
C025 N01W C03M 106.4(3) . . ?
C03M N01W Zn03 125.2(2) . . ?
C058 O01X Ti0A 154.7(3) . . ?
C03X O01Y Ti0B 164.8(3) . . ?
P00L O01Z Ti0B 126.04(18) . . ?
P00K O020 Ti00 127.32(17) . . ?
Ti00 O021 Ti0A 101.14(12) . . ?
C050 O021 Ti0A 129.4(3) . . ?
C050 O021 Ti00 127.8(3) . . ?
P00L O022 Ti00 126.23(18) . . ?
C02P C023 N01P 119.6(2) . . ?
C02R C023 N01P 119.7(3) . . ?
C02R C023 C02P 120.6(3) . . ?
Ti0B O024 Ti00 100.74(12) . . ?
C05H O024 Ti0B 127.1(3) . . ?
C05H O024 Ti00 130.4(3) . . ?
N01W C025 N01O 111.4(3) . . ?
C030 C026 P00E 120.3(2) . . ?
C03E C026 P00E 120.6(2) . . ?
C03E C026 C030 119.1(3) . . ?
C02J C027 N01O 119.6(2) . . ?
C02J C027 C02M 122.0(3) . . ?
C02M C027 N01O 118.4(2) . . ?
C029 C028 N01U 116.7(2) . . ?
C02C C028 N01U 122.6(2) . . ?
C02C C028 C029 120.0(3) . . ?
C02Q C029 C028 119.4(3) . . ?
N01Q C02A N01P 111.1(2) . . ?
C02O C02B P00C 119.2(2) . . ?
C02U C02B P00C 121.5(2) . . ?
C02U C02B C02O 118.8(3) . . ?
C02F C02C C028 120.0(3) . . ?
C038 C02D P00G 118.2(2) . . ?
C03A C02D P00G 122.8(2) . . ?
C03A C02D C038 119.1(3) . . ?
C02H C02E C02J 119.3(3) . . ?
C02I C02F C02C 119.1(3) . . ?
C02M C02G C02H 119.6(3) . . ?
C02E C02H N01U 120.0(2) . . ?
C02E C02H C02G 121.1(3) . . ?
C02G C02H N01U 118.9(2) . . ?
C02F C02I N01T 120.0(3) . . ?
C02F C02I C02Q 121.4(3) . . ?
C02Q C02I N01T 118.5(2) . . ?
C027 C02J C02E 118.9(3) . . ?
N01N C02K N01T 111.9(3) . . ?
C02P C02L C02N 120.2(3) . . ?
C02G C02M C027 118.9(3) . . ?
C02L C02N N01U 119.4(3) . . ?
C02V C02N N01U 121.3(2) . . ?
C02V C02N C02L 119.2(3) . . ?
C031 C02O C02B 120.0(3) . . ?
C02L C02P C023 119.5(3) . . ?
C029 C02Q C02I 120.0(3) . . ?
C023 C02R C02V 119.8(3) . . ?
C03I C02S P00H 120.8(3) . . ?
C03I C02S C044 118.6(3) . . ?
C044 C02S P00H 120.4(3) . . ?
C033 C02T P00F 119.1(2) . . ?
C033 C02T C041 119.3(3) . . ?
C041 C02T P00F 121.6(2) . . ?
C02B C02U C02Y 120.6(3) . . ?
C02R C02V C02N 120.6(3) . . ?
O013 C02W C03P 109.8(3) . . ?
O013 C02W C03Z 111.0(3) . . ?
C03Z C02W C03P 113.2(3) . . ?
C045 C02X P00I 120.0(3) . . ?
C045 C02X C047 118.9(3) . . ?
C047 C02X P00I 121.1(3) . . ?
C039 C02Y C02U 120.7(3) . . ?
O00Y C02Z C03W 108.8(3) . . ?
O00Y C02Z C043 107.8(3) . . ?
C043 C02Z C03W 113.9(3) . . ?
C026 C030 C034 119.7(3) . . ?
C02O C031 C039 120.7(3) . . ?
O010 C032 C042 109.3(3) . . ?
O010 C032 C04L 109.6(3) . . ?
C04L C032 C042 113.6(3) . . ?
C02T C033 C03K 120.5(3) . . ?
C03G C034 C030 121.1(3) . . ?
C037 C035 N01N 109.5(3) . . ?
C03J C036 N01Q 109.2(3) . . ?
C035 C037 N01T 106.0(3) . . ?
C03Y C038 C02D 120.8(3) . . ?
C02Y C039 C031 119.1(3) . . ?
C02D C03A C03R 120.1(3) . . ?
C05N O03B Ti00 163.0(4) . . ?
C046 C03C P00J 119.2(3) . . ?
C04A C03C P00J 121.0(3) . . ?
C04A C03C C046 119.8(3) . . ?
C03M C03D N01O 105.4(3) . . ?
C026 C03E C03V 120.1(3) . . ?
O00O C03F C03S 109.8(3) . . ?
O00O C03F C040 110.1(2) . . ?
C03S C03F C040 112.6(3) . . ?
C034 C03G C03V 119.6(3) . . ?
O016 C03H C04V 111.3(3) . . ?
C05T C03H O016 115.1(4) . . ?
C05T C03H C04V 133.5(5) . . ?
C02S C03I C048 120.9(4) . . ?
C036 C03J N01P 106.3(3) . . ?
C03N C03K C033 120.1(3) . . ?
O00X C03L C04T 110.1(3) . . ?
O00X C03L C04W 111.2(3) . . ?
C04T C03L C04W 114.3(4) . . ?
C03D C03M N01W 109.9(3) . . ?
C03K C03N C04F 120.1(3) . . ?
C03Y C03Q C03R 120.2(3) . . ?
C03Q C03R C03A 120.3(3) . . ?
O019 C03T C03O 110.4(3) . . ?
O019 C03T C049 112.8(3) . . ?
C049 C03T C03O 113.8(3) . . ?
O00Q C03U C04P 111.6(3) . . ?
O00Q C03U C04Q 114.2(3) . . ?
C04Q C03U C04P 113.6(4) . . ?
C03G C03V C03E 120.4(3) . . ?
O01Y C03X C059 109.8(4) . . ?
O01Y C03X C05R 110.5(4) . . ?
C059 C03X C05R 109.7(5) . . ?
C03Q C03Y C038 119.4(3) . . ?
C02T C041 C04F 119.9(3) . . ?
C02S C044 C04H 119.8(4) . . ?
C02X C045 C04K 119.6(4) . . ?
C04N C046 C03C 119.5(4) . . ?
C04R C047 C02X 120.8(4) . . ?
C04I C048 C03I 119.6(4) . . ?
C03C C04A C04E 120.2(4) . . ?
C04E C04B C04N 120.4(4) . . ?
C04Z C04C P00K 120.1(4) . . ?
C05D C04C P00K 122.3(4) . . ?
C05D C04C C04Z 117.6(5) . . ?
O01G C04D C04M 110.4(3) . . ?
O01G C04D C055 112.3(4) . . ?
C055 C04D C04M 113.5(4) . . ?
C04B C04E C04A 119.7(4) . . ?
C03N C04F C041 120.0(4) . . ?
C04R C04G C04K 119.7(4) . . ?
C04I C04H C044 121.0(4) . . ?
C04H C04I C048 120.1(4) . . ?
O01E C04J C053 111.2(4) . . ?
O01E C04J C05I 112.7(4) . . ?
C05I C04J C053 114.7(5) . . ?
C04G C04K C045 120.3(4) . . ?
C04B C04N C046 120.3(5) . . ?
C04G C04R C047 120.5(4) . . ?
O01H C04S C04O 110.0(3) . . ?
C05E C04S O01H 114.9(4) . . ?
C05E C04S C04O 118.0(4) . . ?
C04Y C04U P00L 121.1(4) . . ?
C05F C04U P00L 120.5(4) . . ?
C05F C04U C04Y 117.8(5) . . ?
O01S C04X C052 108.7(4) . . ?
C05G C04X O01S 110.6(4) . . ?
C05G C04X C052 115.6(4) . . ?
C05B C04Y C04U 121.3(5) . . ?
C04C C04Z C051 120.0(6) . . ?
O021 C050 C054 110.5(4) . . ?
O021 C050 C05P 109.1(4) . . ?
C054 C050 C05P 110.9(5) . . ?
C056 C051 C04Z 120.7(6) . . ?
C051 C056 C05K 120.5(6) . . ?
O01F C057 C05C 111.1(4) . . ?
C05M C057 O01F 114.7(5) . . ?
C05M C057 C05C 125.7(5) . . ?
O01X C058 C17 104.9(8) . . ?
C05Q C058 O01X 115.1(6) . . ?
C05Q C058 C17 115.7(9) . . ?
C05L C05A C05B 124.1(5) . . ?
C04Y C05B C05A 117.1(6) . . ?
C04C C05D C05K 122.6(7) . . ?
C04U C05F C05L 122.1(6) . . ?
O024 C05H C05J 110.5(4) . . ?
O024 C05H C05O 111.6(5) . . ?
C05O C05H C05J 113.6(5) . . ?
C056 C05K C05D 118.6(8) . . ?
C05A C05L C05F 117.6(6) . . ?
O03B C05N C16 105.0(6) . . ?
C14 C05N O03B 111.2(6) . . ?
C14 C05N C16 121.4(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 1.473
_oxdiff_exptl_absorpt_empirical_full_min 0.616
####################################################################### 
# 
# 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-148
_database_code_depnum_ccdc_archive 'CCDC 2064348'
loop_
_audit_author_name
_audit_author_address
'Hao Fu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-12-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H67 N2 O16 P3 Ti3 Zn'
_chemical_formula_sum            'C43 H67 N2 O16 P3 Ti3 Zn'
_chemical_formula_weight         1169.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.5520(5)
_cell_length_b                   20.1787(8)
_cell_length_c                   20.9546(8)
_cell_angle_alpha                96.619(3)
_cell_angle_beta                 91.962(3)
_cell_angle_gamma                109.175(3)
_cell_volume                     5755.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13368
_cell_measurement_temperature    290.76(12)
_cell_measurement_theta_max      26.0500
_cell_measurement_theta_min      3.7710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44889
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.374
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.76(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  82.00   1.00    8.75    --   14.43  57.00  90.00   82
  2  ω      9.00  67.00   1.00    8.75    --   14.43  57.00-120.00   58
  3  ω     45.00  71.00   1.00    8.75    --   14.43 178.00-180.00   26
  4  ω    -38.00  18.00   1.00    8.75    --   14.43 -57.00 150.00   56
  5  ω    -16.00  26.00   1.00    8.75    --  -13.41 -99.00 120.00   42
  6  ω     -2.00  43.00   1.00    8.75    --   14.43 -99.00   0.00   45
  7  ω    -51.00  41.00   1.00    8.75    --   14.43 -77.00 -60.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0270493000
_diffrn_orient_matrix_UB_12      -0.0232534000
_diffrn_orient_matrix_UB_13      0.0024134000
_diffrn_orient_matrix_UB_21      0.0293303000
_diffrn_orient_matrix_UB_22      0.0232634000
_diffrn_orient_matrix_UB_23      0.0265079000
_diffrn_orient_matrix_UB_31      -0.0329698000
_diffrn_orient_matrix_UB_32      -0.0181227000
_diffrn_orient_matrix_UB_33      0.0214385000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13308
_reflns_number_total             20141
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_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 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.070
_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     1208
_refine_ls_number_reflns         20141
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.106
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0980P)²+0.2380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1940
_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. Restrained distances
 C4-C6AA = C4-C5AA = C4-H4
 1.38 with sigma of 0.02
 C03Q-C03R
 1.38 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C01S(H01S), C01T(H01T), C01X(H01X), C025(H025), C026(H026), C02O(H4AA),
 C02S(H02S), C02T(H6AA), C034(H034), C03A(H03D), C03R(H3BA), C1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C01E(H01E), C01G(H01G), C01L(H01L), C01M(H01M), C01O(H01O), C01Q(H01Q),
 C01R(H01R), C01U(H01U), C01V(H01V), C01W(H01W), C01Y(H01Y), C01Z(H01Z),
 C020(H020), C022(H022), C023(H023), C027(H027), C029(H029), C02A(H02T),
 C02B(H02U), C02F(H0AA), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H3AA),
 C02V(H8AA), C02X(H02X), C02Y(H02Y), C02Z(H0BA), C031(H031), C032(H032),
 C035(H035), C039(H039), C03C(H03H), C1AA(H1AB), C3AA(H3AB), C6AA(H6AB),
 C5AA(H5AB), C4(H4)
3.c Idealised Me refined as rotating group:
 C021(H02A,H02B,H02C), C024(H02D,H02E,H02F), C028(H02P,H02Q,H02R), C02D(H02V,
 H02W,H02Z), C02E(H02,H,HA), C02H(H1AA,HB,HC), C02I(H2AA,HD,HE), C02J(H02G,H02H,
 H02I), C02P(H5AA,HF,HG), C02R(H02J,H02N,H02O), C02U(H7AA,HH,HI), C02W(H9AA,HJ,
 HK), C033(H03A,H03B,H03C), C03B(H03E,H03F,H03G), C03E(H03I,H03J,H03K),
 C03F(H03L,H03M,H03N), C03H(H03O,H03P,H03Q), C03I(H03X,H03Y,HL), C03K(H03R,H03S,
 H03T), C03L(H03Z,HM,HN), C03M(H03,HO,HP), C03N(H1BA,HQ,HR), C03O(H03U,H03V,
 H03W), C03Q(H2BA,HS,HT), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C), C5(H5A,H5B,H5C),
  C2(H2A,H2B,H2C)
;
_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
Zn01 Zn 0.53578(2) 0.31569(2) 0.35172(2) 0.05530(9) Uani 1 1 d . . . . .
Zn02 Zn 0.97766(2) 0.83507(2) 0.30030(2) 0.05561(9) Uani 1 1 d . . . . .
Ti03 Ti 1.09933(3) 0.68820(2) 0.21856(2) 0.05235(13) Uani 1 1 d . . . . .
Ti04 Ti 0.94722(3) 0.62283(2) 0.31364(2) 0.05481(14) Uani 1 1 d . . . . .
Ti05 Ti 0.87866(3) 0.63875(2) 0.17660(2) 0.05712(14) Uani 1 1 d . . . . .
Ti06 Ti 0.32506(3) 0.15337(2) 0.22789(2) 0.05661(14) Uani 1 1 d . . . . .
Ti07 Ti 0.50615(3) 0.11151(2) 0.26077(2) 0.05801(14) Uani 1 1 d . . . . .
Ti08 Ti 0.51570(3) 0.21605(3) 0.16197(2) 0.06359(15) Uani 1 1 d . . . . .
P09 P 1.11627(4) 0.76596(3) 0.35948(3) 0.05195(19) Uani 1 1 d . . . . .
P0A P 1.01358(4) 0.79164(3) 0.15743(3) 0.05411(19) Uani 1 1 d . . . . .
P0B P 0.67896(4) 0.25624(3) 0.27512(4) 0.0572(2) Uani 1 1 d . . . . .
P00C P 0.39978(5) 0.16517(4) 0.37261(3) 0.0568(2) Uani 1 1 d . . . . .
P00D P 0.79169(4) 0.69736(4) 0.29606(3) 0.0618(2) Uani 1 1 d . . . . .
P00E P 0.41259(4) 0.31748(4) 0.22648(3) 0.0597(2) Uani 1 1 d . . . . .
O00F O 0.97398(10) 0.69013(8) 0.24984(7) 0.0473(4) Uani 1 1 d . . . . .
O00G O 1.03944(10) 0.69881(8) 0.37508(8) 0.0547(5) Uani 1 1 d . . . . .
O00H O 0.65785(10) 0.30555(8) 0.32675(8) 0.0587(5) Uani 1 1 d . . . . .
O00I O 0.46792(10) 0.19397(8) 0.24583(7) 0.0494(5) Uani 1 1 d . . . . .
O00J O 1.07876(11) 0.82676(8) 0.35887(8) 0.0567(5) Uani 1 1 d . . . . .
O00K O 1.10034(11) 0.76681(8) 0.17153(8) 0.0551(5) Uani 1 1 d . . . . .
O00L O 1.16252(10) 0.75153(8) 0.29687(8) 0.0541(5) Uani 1 1 d . . . . .
O00M O 1.00136(11) 0.84364(8) 0.21094(8) 0.0598(5) Uani 1 1 d . . . . .
O00N O 0.46424(11) 0.12292(8) 0.34838(8) 0.0583(5) Uani 1 1 d . . . . .
O00O O 0.32450(10) 0.25120(8) 0.23058(8) 0.0584(5) Uani 1 1 d . . . . .
O00P O 0.31713(11) 0.15741(9) 0.32183(8) 0.0627(5) Uani 1 1 d . . . . .
O00Q O 0.45660(11) 0.24113(9) 0.39716(8) 0.0620(5) Uani 1 1 d . . . . .
O00R O 0.92035(11) 0.72794(8) 0.13891(8) 0.0580(5) Uani 1 1 d . . . . .
O00S O 1.06418(11) 0.60834(8) 0.27309(8) 0.0573(5) Uani 1 1 d . . . . .
O00T O 1.00161(11) 0.62247(8) 0.14839(8) 0.0599(5) Uani 1 1 d . . . . .
O00U O 0.46637(11) 0.35110(8) 0.29074(8) 0.0612(5) Uani 1 1 d . . . . .
O00V O 0.64570(10) 0.26326(9) 0.20737(8) 0.0646(5) Uani 1 1 d . . . . .
O00W O 0.83669(11) 0.65590(9) 0.33602(8) 0.0623(5) Uani 1 1 d . . . . .
O00X O 0.36418(11) 0.06746(9) 0.22921(9) 0.0686(6) Uani 1 1 d . . . . .
O00Y O 0.86584(12) 0.56369(9) 0.23539(8) 0.0648(6) Uani 1 1 d . . . . .
O00Z O 0.78061(10) 0.66684(9) 0.22433(8) 0.0629(5) Uani 1 1 d . . . . .
O010 O 0.84415(11) 0.77569(9) 0.30883(9) 0.0674(6) Uani 1 1 d . . . . .
O011 O 1.21111(11) 0.68140(9) 0.19211(9) 0.0675(6) Uani 1 1 d . . . . .
O012 O 0.48062(11) 0.30207(9) 0.17667(8) 0.0650(5) Uani 1 1 d . . . . .
O013 O 0.63877(10) 0.17865(8) 0.28713(8) 0.0598(5) Uani 1 1 d . . . . .
O014 O 0.37321(11) 0.16132(10) 0.13908(8) 0.0673(6) Uani 1 1 d . . . . .
O015 O 0.92023(12) 0.56014(9) 0.36787(8) 0.0676(6) Uani 1 1 d . . . . .
O016 O 0.19897(11) 0.11275(10) 0.20916(9) 0.0714(6) Uani 1 1 d . . . . .
O017 O 0.53823(12) 0.12297(9) 0.16917(9) 0.0723(6) Uani 1 1 d . . . . .
O018 O 0.79978(13) 0.58982(10) 0.10919(9) 0.0781(7) Uani 1 1 d . . . . .
N019 N 0.57682(13) 0.40198(10) 0.42027(10) 0.0577(6) Uani 1 1 d . . . . .
O01A O 0.53469(12) 0.03474(9) 0.27009(10) 0.0782(7) Uani 1 1 d . . . . .
N01B N 0.97748(14) 0.93221(11) 0.33804(10) 0.0657(7) Uani 1 1 d . . . . .
O01C O 0.55300(14) 0.22939(12) 0.08408(9) 0.0944(8) Uani 1 1 d . . . . .
N01D N 0.67072(17) 0.58272(13) 0.55661(14) 0.0892(9) Uani 1 1 d . . . . .
C01E C 0.58001(17) 0.46611(14) 0.40545(14) 0.0685(9) Uani 1 1 d . . . . .
H01E H 0.5608 0.4694 0.3635 0.082 Uiso 1 1 calc R . . . .
C01F C 1.21240(17) 0.78858(13) 0.42293(12) 0.0602(8) Uani 1 1 d . . . . .
C01G C 0.60253(19) 0.39959(14) 0.48071(14) 0.0714(9) Uani 1 1 d . . . . .
H01G H 0.5982 0.3557 0.4926 0.086 Uiso 1 1 calc R . . . .
C01H C 1.04016(17) 0.83550(14) 0.08626(12) 0.0644(8) Uani 1 1 d . . . . .
C01I C 0.63946(18) 0.52440(14) 0.51115(15) 0.0730(9) Uani 1 1 d . . . . .
C01J C 0.80907(16) 0.27862(12) 0.27617(14) 0.0654(8) Uani 1 1 d . . . . .
C01L C 0.61008(18) 0.52653(15) 0.44915(15) 0.0728(9) Uani 1 1 d . . . . .
H01L H 0.6104 0.5693 0.4364 0.087 Uiso 1 1 calc R . . . .
C01M C 0.6352(2) 0.45752(15) 0.52715(15) 0.0774(10) Uani 1 1 d . . . . .
H01M H 0.6543 0.4528 0.5687 0.093 Uiso 1 1 calc R . . . .
C01N C 0.3424(2) 0.12431(16) 0.43903(13) 0.0783(10) Uani 1 1 d . . . . .
C01O C 0.9145(2) 0.96122(15) 0.31738(16) 0.0928(11) Uani 1 1 d . . . . .
H01O H 0.8713 0.9366 0.2822 0.111 Uiso 1 1 calc R . . . .
C01P C 0.36464(18) 0.38026(14) 0.19753(14) 0.0707(9) Uani 1 1 d . . . . .
C01Q C 0.8545(2) 0.27566(17) 0.22057(18) 0.0976(12) Uani 1 1 d . . . . .
H01Q H 0.8174 0.2626 0.1813 0.117 Uiso 1 1 calc R . . . .
C01R C 1.21009(19) 0.74929(17) 0.47100(14) 0.0863(11) Uani 1 1 d . . . . .
H01R H 1.1556 0.7094 0.4723 0.104 Uiso 1 1 calc R . . . .
C01S C 1.1244(2) 0.56670(14) 0.28687(17) 0.0869(10) Uani 1 1 d . . . . .
H01S H 1.1710 0.5719 0.2535 0.104 Uiso 1 1 calc R . . . .
C01T C 1.0139(2) 0.58781(16) 0.08675(14) 0.0810(10) Uani 1 1 d . . . . .
H01T H 0.9492 0.5573 0.0677 0.097 Uiso 1 1 calc R . . . .
C01U C 1.0388(3) 0.97141(17) 0.38594(17) 0.0982(12) Uani 1 1 d . . . . .
H01U H 1.0870 0.9551 0.4013 0.118 Uiso 1 1 calc R . . . .
C01V C 0.26605(19) 0.36793(16) 0.18915(16) 0.0942(10) Uani 1 1 d . . . . .
H01V H 0.2223 0.3254 0.1983 0.113 Uiso 1 1 calc R . . . .
C01W C 1.0086(2) 0.31000(17) 0.2786(2) 0.1139(15) Uani 1 1 d . . . . .
H01W H 1.0758 0.3202 0.2795 0.137 Uiso 1 1 calc R . . . .
C01X C 0.8059(2) 0.48927(17) 0.23026(17) 0.0994(13) Uani 1 1 d . . . . .
H01X H 0.8321 0.4712 0.2656 0.119 Uiso 1 1 calc R . . . .
C01Y C 0.9550(2) 0.29185(18) 0.2215(2) 0.1142(14) Uani 1 1 d . . . . .
H01Y H 0.9851 0.2902 0.1832 0.137 Uiso 1 1 calc R . . . .
C01Z C 0.86629(19) 0.29899(16) 0.33269(17) 0.0885(11) Uani 1 1 d . . . . .
H01Z H 0.8379 0.3033 0.3714 0.106 Uiso 1 1 calc R . . . .
C020 C 1.3656(2) 0.8227(2) 0.51634(18) 0.1190(14) Uani 1 1 d . . . . .
H020 H 1.4152 0.8366 0.5493 0.143 Uiso 1 1 calc R . . . .
C021 C 0.6791(3) 0.65074(17) 0.5400(2) 0.1196(16) Uani 1 1 d . . . . .
H02A H 0.7352 0.6672 0.5158 0.179 Uiso 1 1 calc GR . . . .
H02B H 0.6863 0.6833 0.5785 0.179 Uiso 1 1 calc GR . . . .
H02C H 0.6216 0.6477 0.5143 0.179 Uiso 1 1 calc GR . . . .
C022 C 1.2860(2) 0.7660(2) 0.51891(16) 0.1043(13) Uani 1 1 d . . . . .
H022 H 1.2816 0.7384 0.5520 0.125 Uiso 1 1 calc R . . . .
C023 C 0.9800(2) 0.86662(18) 0.06347(16) 0.1091(12) Uani 1 1 d . . . . .
H023 H 0.9242 0.8652 0.0843 0.131 Uiso 1 1 calc R . . . .
C024 C 0.6991(3) 0.5802(2) 0.62179(18) 0.1194(15) Uani 1 1 d . . . . .
H02D H 0.6563 0.5381 0.6359 0.179 Uiso 1 1 calc GR . . . .
H02E H 0.6953 0.6210 0.6485 0.179 Uiso 1 1 calc GR . . . .
H02F H 0.7649 0.5798 0.6248 0.179 Uiso 1 1 calc GR . . . .
C025 C 0.0986(2) 0.0924(2) 0.2208(2) 0.1230(16) Uani 1 1 d . . . . .
H025 H 0.0951 0.0750 0.2628 0.148 Uiso 1 1 calc R . . . .
C026 C 0.3207(2) 0.1519(2) 0.07819(16) 0.1094(14) Uani 1 1 d . . . . .
H026 H 0.3748 0.1652 0.0504 0.131 Uiso 1 1 calc R . . . .
C027 C 0.2311(2) 0.41754(18) 0.16736(19) 0.1179(14) Uani 1 1 d . . . . .
H027 H 0.1642 0.4081 0.1614 0.141 Uiso 1 1 calc R . . . .
C028 C 0.8542(3) 0.46127(18) 0.42355(18) 0.1318(15) Uani 1 1 d . . . . .
H02P H 0.7937 0.4408 0.3975 0.198 Uiso 1 1 calc GR . . . .
H02Q H 0.8449 0.4492 0.4664 0.198 Uiso 1 1 calc GR . . . .
H02R H 0.9023 0.4433 0.4053 0.198 Uiso 1 1 calc GR . . . .
C029 C 1.1222(2) 0.84036(18) 0.05574(15) 0.1066(12) Uani 1 1 d . . . . .
H029 H 1.1663 0.8206 0.0716 0.128 Uiso 1 1 calc R . . . .
C02A C 0.9082(2) 1.02351(15) 0.34332(19) 0.1209(13) Uani 1 1 d . . . . .
H02T H 0.8610 1.0394 0.3259 0.145 Uiso 1 1 calc R . . . .
C02B C 1.0785(3) 0.9014(2) -0.02219(17) 0.1291(15) Uani 1 1 d . . . . .
H02U H 1.0891 0.9207 -0.0606 0.155 Uiso 1 1 calc R . . . .
C02D C 0.7077(2) 0.4832(2) 0.2456(2) 0.1295(17) Uani 1 1 d . . . . .
H02V H 0.7095 0.5225 0.2768 0.194 Uiso 1 1 calc GR . . . .
H02W H 0.6786 0.4398 0.2630 0.194 Uiso 1 1 calc GR . . . .
H02Z H 0.6699 0.4834 0.2072 0.194 Uiso 1 1 calc GR . . . .
C02E C 1.0560(3) 0.6404(2) 0.04237(16) 0.1279(17) Uani 1 1 d . . . . .
H02 H 1.0077 0.6598 0.0289 0.192 Uiso 1 1 calc GR . . . .
H H 1.0762 0.6176 0.0053 0.192 Uiso 1 1 calc GR . . . .
HA H 1.1113 0.6777 0.0642 0.192 Uiso 1 1 calc GR . . . .
C02F C 1.2949(3) 0.8441(2) 0.4200(2) 0.1510(15) Uani 1 1 d . . . . .
H0AA H 1.2990 0.8719 0.3872 0.181 Uiso 1 1 calc R . . . .
C02H C 0.8205(3) 0.44822(19) 0.1717(2) 0.1302(18) Uani 1 1 d . . . . .
H1AA H 0.7945 0.4622 0.1348 0.195 Uiso 1 1 calc GR . . . .
HB H 0.7876 0.3987 0.1732 0.195 Uiso 1 1 calc GR . . . .
HC H 0.8890 0.4567 0.1687 0.195 Uiso 1 1 calc GR . . . .
C02I C 1.1830(2) 0.59674(18) 0.3493(2) 0.1222(14) Uani 1 1 d . . . . .
H2AA H 1.2282 0.6429 0.3458 0.183 Uiso 1 1 calc GR . . . .
HD H 1.2184 0.5664 0.3599 0.183 Uiso 1 1 calc GR . . . .
HE H 1.1404 0.6004 0.3825 0.183 Uiso 1 1 calc GR . . . .
C02J C 0.2761(3) 0.2042(2) 0.06842(17) 0.1257(16) Uani 1 1 d . . . . .
H02G H 0.2299 0.2041 0.1001 0.189 Uiso 1 1 calc GR . . . .
H02H H 0.2432 0.1933 0.0261 0.189 Uiso 1 1 calc GR . . . .
H02I H 0.3255 0.2501 0.0726 0.189 Uiso 1 1 calc GR . . . .
C02K C 0.2928(2) 0.47933(19) 0.1546(2) 0.1294(15) Uani 1 1 d . . . . .
H02K H 0.2685 0.5139 0.1431 0.155 Uiso 1 1 calc R . . . .
C02L C 0.9667(2) 0.31343(19) 0.3331(2) 0.1109(14) Uani 1 1 d . . . . .
H02L H 1.0045 0.3256 0.3721 0.133 Uiso 1 1 calc R . . . .
C02M C 0.4242(2) 0.44192(17) 0.1815(2) 0.1305(14) Uani 1 1 d . . . . .
H02M H 0.4912 0.4513 0.1861 0.157 Uiso 1 1 calc R . . . .
C02N C 0.9996(3) 0.9010(2) 0.00923(18) 0.1312(15) Uani 1 1 d . . . . .
H3AA H 0.9582 0.9237 -0.0052 0.157 Uiso 1 1 calc R . . . .
C02O C 0.8864(4) 0.5358(2) 0.42576(17) 0.163(2) Uani 1 1 d . . . . .
H4AA H 0.8211 0.5388 0.4184 0.196 Uiso 1 1 calc R . . . .
C02P C 1.0689(2) 0.49105(16) 0.2820(2) 0.1117(14) Uani 1 1 d . . . . .
H5AA H 1.0215 0.4835 0.3136 0.168 Uiso 1 1 calc GR . . . .
HF H 1.1125 0.4655 0.2896 0.168 Uiso 1 1 calc GR . . . .
HG H 1.0363 0.4746 0.2397 0.168 Uiso 1 1 calc GR . . . .
C02Q C 0.9687(3) 1.06384(17) 0.3941(2) 0.1424(14) Uani 1 1 d . . . . .
C02R C 0.0408(3) 0.0320(3) 0.1762(2) 0.157(2) Uani 1 1 d . . . . .
H02J H 0.0505 0.0424 0.1329 0.236 Uiso 1 1 calc GR . . . .
H02N H -0.0270 0.0214 0.1837 0.236 Uiso 1 1 calc GR . . . .
H02O H 0.0602 -0.0081 0.1823 0.236 Uiso 1 1 calc GR . . . .
C02S C 0.3002(2) -0.00738(18) 0.2196(2) 0.1269(18) Uani 1 1 d . . . . .
H02S H 0.2436 -0.0015 0.1973 0.152 Uiso 1 1 calc R . . . .
C02T C 0.7362(3) 0.5731(2) 0.0530(2) 0.1504(19) Uani 1 1 d . . . . .
H6AA H 0.7482 0.5336 0.0271 0.180 Uiso 1 1 calc R . . . .
C02U C 0.9129(3) 0.5858(2) 0.47944(17) 0.1283(18) Uani 1 1 d . . . . .
H7AA H 0.9801 0.5949 0.4931 0.192 Uiso 1 1 calc GR . . . .
HH H 0.8727 0.5686 0.5134 0.192 Uiso 1 1 calc GR . . . .
HI H 0.9045 0.6288 0.4694 0.192 Uiso 1 1 calc GR . . . .
C02V C 1.1417(3) 0.8738(2) 0.00184(17) 0.1313(15) Uani 1 1 d . . . . .
H8AA H 1.1990 0.8772 -0.0179 0.158 Uiso 1 1 calc R . . . .
C02W C 1.0756(3) 0.53983(19) 0.0976(2) 0.1372(17) Uani 1 1 d . . . . .
H9AA H 1.1351 0.5672 0.1229 0.206 Uiso 1 1 calc GR . . . .
HJ H 1.0908 0.5209 0.0567 0.206 Uiso 1 1 calc GR . . . .
HK H 1.0393 0.5017 0.1199 0.206 Uiso 1 1 calc GR . . . .
C02X C 0.3413(3) 0.05770(19) 0.44705(18) 0.1329(14) Uani 1 1 d . . . . .
H02X H 0.3730 0.0344 0.4194 0.159 Uiso 1 1 calc R . . . .
C02Y C 0.2489(3) 0.0590(3) 0.53797(19) 0.190(3) Uani 1 1 d . . . . .
H02Y H 0.2188 0.0373 0.5722 0.228 Uiso 1 1 calc R . . . .
C02Z C 1.0357(3) 1.03604(18) 0.4150(2) 0.1381(17) Uani 1 1 d . . . . .
H0BA H 1.0804 1.0607 0.4495 0.166 Uiso 1 1 calc R . . . .
N030 N 0.9653(3) 1.12494(18) 0.4234(2) 0.2209(19) Uani 1 1 d . . . . .
C031 C 0.2974(3) 0.1570(2) 0.47984(17) 0.1506(19) Uani 1 1 d . . . . .
H031 H 0.2982 0.2025 0.4751 0.181 Uiso 1 1 calc R . . . .
C032 C 0.2483(4) 0.1225(3) 0.5304(2) 0.210(3) Uani 1 1 d . . . . .
H032 H 0.2157 0.1448 0.5581 0.252 Uiso 1 1 calc R . . . .
C033 C 0.2566(3) -0.0268(2) 0.2801(2) 0.1696(19) Uani 1 1 d . . . . .
H03A H 0.3075 -0.0165 0.3139 0.254 Uiso 1 1 calc GR . . . .
H03B H 0.2196 -0.0764 0.2746 0.254 Uiso 1 1 calc GR . . . .
H03C H 0.2144 0.0000 0.2912 0.254 Uiso 1 1 calc GR . . . .
C034 C 0.5911(3) 0.2610(3) 0.02975(19) 0.1517(19) Uani 1 1 d . . . . .
H034 H 0.5651 0.2269 -0.0091 0.182 Uiso 1 1 calc R . . . .
C035 C 1.3736(3) 0.8599(3) 0.4655(2) 0.1905(19) Uani 1 1 d . . . . .
H035 H 1.4315 0.8959 0.4611 0.229 Uiso 1 1 calc R . . . .
C039 C 0.3903(3) 0.4920(2) 0.1585(3) 0.1565(19) Uani 1 1 d . . . . .
H039 H 0.4332 0.5331 0.1460 0.188 Uiso 1 1 calc R . . . .
C03A C 0.5876(3) 0.0877(2) 0.1278(2) 0.1505(15) Uani 1 1 d . . . . .
H03D H 0.5619 0.0430 0.1456 0.181 Uiso 1 1 calc R . . . .
C03B C 0.6816(3) 0.0958(3) 0.1440(2) 0.179(2) Uani 1 1 d . . . . .
H03E H 0.7235 0.1297 0.1198 0.268 Uiso 1 1 calc GR . . . .
H03F H 0.6919 0.0512 0.1343 0.268 Uiso 1 1 calc GR . . . .
H03G H 0.6964 0.1122 0.1892 0.268 Uiso 1 1 calc GR . . . .
C03C C 0.2922(3) 0.0250(3) 0.4972(2) 0.182(2) Uani 1 1 d . . . . .
H03H H 0.2897 -0.0207 0.5022 0.219 Uiso 1 1 calc R . . . .
C03E C 0.2744(4) 0.0809(2) 0.0522(2) 0.182(2) Uani 1 1 d . . . . .
H03I H 0.3213 0.0623 0.0329 0.273 Uiso 1 1 calc GR . . . .
H03J H 0.2240 0.0777 0.0201 0.273 Uiso 1 1 calc GR . . . .
H03K H 0.2463 0.0540 0.0859 0.273 Uiso 1 1 calc GR . . . .
C03F C 0.6970(4) 0.2827(4) 0.0344(3) 0.284(4) Uani 1 1 d . . . . .
H03L H 0.7228 0.3159 0.0726 0.427 Uiso 1 1 calc GR . . . .
H03M H 0.7214 0.3046 -0.0028 0.427 Uiso 1 1 calc GR . . . .
H03N H 0.7167 0.2420 0.0363 0.427 Uiso 1 1 calc GR . . . .
C03H C 0.5643(5) 0.3228(3) 0.0247(3) 0.259(3) Uani 1 1 d . . . . .
H03O H 0.4950 0.3110 0.0268 0.389 Uiso 1 1 calc GR . . . .
H03P H 0.5825 0.3396 -0.0156 0.389 Uiso 1 1 calc GR . . . .
H03Q H 0.5974 0.3591 0.0595 0.389 Uiso 1 1 calc GR . . . .
C03I C 0.8854(4) 1.1501(2) 0.4019(4) 0.296(3) Uani 1 1 d . . . . .
H03X H 0.8867 1.1531 0.3566 0.444 Uiso 1 1 calc GR . . . .
H03Y H 0.8941 1.1959 0.4250 0.444 Uiso 1 1 calc GR . . . .
HL H 0.8236 1.1174 0.4104 0.444 Uiso 1 1 calc GR . . . .
C03K C 0.0717(3) 0.1515(3) 0.2308(5) 0.321(5) Uani 1 1 d . . . . .
H03R H 0.0930 0.1747 0.2740 0.482 Uiso 1 1 calc GR . . . .
H03S H 0.0020 0.1380 0.2246 0.482 Uiso 1 1 calc GR . . . .
H03T H 0.1012 0.1833 0.2008 0.482 Uiso 1 1 calc GR . . . .
C03L C 0.7590(5) 0.6316(3) 0.0133(2) 0.268(4) Uani 1 1 d . . . . .
H03Z H 0.7450 0.6710 0.0357 0.402 Uiso 1 1 calc GR . . . .
HM H 0.7201 0.6160 -0.0270 0.402 Uiso 1 1 calc GR . . . .
HN H 0.8269 0.6459 0.0054 0.402 Uiso 1 1 calc GR . . . .
C03M C 1.0259(5) 1.1635(3) 0.4768(3) 0.295(3) Uani 1 1 d . . . . .
H03 H 1.0285 1.2119 0.4801 0.442 Uiso 1 1 calc GR . . . .
HO H 1.0902 1.1612 0.4723 0.442 Uiso 1 1 calc GR . . . .
HP H 1.0009 1.1440 0.5149 0.442 Uiso 1 1 calc GR . . . .
C03N C 0.6394(4) 0.5481(4) 0.0676(3) 0.342(3) Uani 1 1 d . . . . .
H1BA H 0.6366 0.5503 0.1134 0.513 Uiso 1 1 calc GR . . . .
HQ H 0.6098 0.4999 0.0478 0.513 Uiso 1 1 calc GR . . . .
HR H 0.6050 0.5767 0.0516 0.513 Uiso 1 1 calc GR . . . .
C03O C 0.5434(4) 0.0599(4) 0.0685(3) 0.346(3) Uani 1 1 d . . . . .
H03U H 0.5082 0.0104 0.0680 0.520 Uiso 1 1 calc GR . . . .
H03V H 0.5917 0.0658 0.0376 0.520 Uiso 1 1 calc GR . . . .
H03W H 0.4989 0.0838 0.0577 0.520 Uiso 1 1 calc GR . . . .
C03Q C 1.3508(4) 0.6720(3) 0.1575(4) 0.346(5) Uani 1 1 d D . . . .
H2BA H 1.3208 0.6229 0.1620 0.519 Uiso 1 1 calc GR . . . .
HS H 1.4200 0.6857 0.1671 0.519 Uiso 1 1 calc GR . . . .
HT H 1.3378 0.6792 0.1140 0.519 Uiso 1 1 calc GR . . . .
C03R C 1.3167(3) 0.7087(2) 0.1955(3) 0.259(2) Uani 1 1 d D . . . .
H3BA H 1.3365 0.7004 0.2382 0.311 Uiso 1 1 calc R . . . .
C3 C 0.3235(7) -0.0486(3) 0.1710(3) 0.303(5) Uani 1 1 d . . . . .
H3A H 0.2663 -0.0877 0.1545 0.454 Uiso 1 1 calc GR . . . .
H3B H 0.3724 -0.0661 0.1872 0.454 Uiso 1 1 calc GR . . . .
H3C H 0.3484 -0.0209 0.1372 0.454 Uiso 1 1 calc GR . . . .
C10 C 1.3483(4) 0.7767(3) 0.1983(6) 0.502(7) Uani 1 1 d . . . . .
H10A H 1.3693 0.7894 0.1571 0.753 Uiso 1 1 calc GR . . . .
H10B H 1.4022 0.7965 0.2303 0.753 Uiso 1 1 calc GR . . . .
H10C H 1.2969 0.7948 0.2096 0.753 Uiso 1 1 calc GR . . . .
C1 C 0.5678(4) -0.0210(3) 0.2915(3) 0.182(2) Uiso 1 1 d . . . . .
H1 H 0.5590 -0.0621 0.2590 0.218 Uiso 1 1 calc R . . . .
C5 C 0.6586(7) 0.0165(5) 0.3111(5) 0.340(5) Uiso 1 1 d . . . . .
H5A H 0.6856 0.0488 0.2810 0.510 Uiso 1 1 calc GR . . . .
H5B H 0.6959 -0.0146 0.3139 0.510 Uiso 1 1 calc GR . . . .
H5C H 0.6606 0.0426 0.3527 0.510 Uiso 1 1 calc GR . . . .
C2 C 0.5220(5) -0.0359(4) 0.3481(3) 0.251(3) Uiso 1 1 d . . . . .
H2A H 0.5477 0.0044 0.3808 0.376 Uiso 1 1 calc GR . . . .
H2B H 0.5338 -0.0761 0.3625 0.376 Uiso 1 1 calc GR . . . .
H2C H 0.4531 -0.0461 0.3402 0.376 Uiso 1 1 calc GR . . . .
C0AA C 0.67019(18) 0.68240(14) 0.31942(14) 0.0698(8) Uiso 1 1 d . . . . .
C1AA C 0.5960(3) 0.6230(2) 0.29421(19) 0.1132(12) Uiso 1 1 d . . . . .
H1AB H 0.6068 0.5885 0.2650 0.136 Uiso 1 1 calc R . . . .
C3AA C 0.4990(3) 0.6154(2) 0.3146(2) 0.1350(15) Uiso 1 1 d . . . . .
H3AB H 0.4468 0.5754 0.2979 0.162 Uiso 1 1 calc R . . . .
C6AA C 0.4839(3) 0.66247(18) 0.35512(18) 0.1058(11) Uiso 1 1 d D . . . .
H6AB H 0.4205 0.6555 0.3665 0.127 Uiso 1 1 calc R . . . .
C5AA C 0.6511(3) 0.7245(3) 0.3613(2) 0.1572(18) Uiso 1 1 d D . . . .
H5AB H 0.7033 0.7622 0.3819 0.189 Uiso 1 1 calc R . . . .
C4 C 0.5520(3) 0.7191(3) 0.3809(3) 0.179(2) Uiso 1 1 d D . . . .
H4 H 0.5402 0.7537 0.4094 0.215 Uiso 1 1 calc DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O00H 1.9362(16) . ?
Zn01 O00Q 1.9402(16) . ?
Zn01 O00U 1.9391(18) . ?
Zn01 N019 2.033(2) . ?
Zn02 O00J 1.9455(17) . ?
Zn02 O00M 1.9325(17) . ?
Zn02 O010 1.9458(15) . ?
Zn02 N01B 2.028(2) . ?
Ti03 Ti04 3.0982(6) . ?
Ti03 Ti05 3.0951(6) . ?
Ti03 O00F 1.9701(15) . ?
Ti03 O00K 1.9579(17) . ?
Ti03 O00L 1.9527(15) . ?
Ti03 O00S 2.0218(17) . ?
Ti03 O00T 2.0276(15) . ?
Ti03 O011 1.7785(17) . ?
Ti04 Ti05 3.0938(7) . ?
Ti04 O00F 1.9723(16) . ?
Ti04 O00G 1.9709(15) . ?
Ti04 O00S 2.0180(17) . ?
Ti04 O00W 1.9842(18) . ?
Ti04 O00Y 2.0006(16) . ?
Ti04 O015 1.7553(18) . ?
Ti05 O00F 1.9741(14) . ?
Ti05 O00R 1.9684(17) . ?
Ti05 O00T 2.0179(18) . ?
Ti05 O00Y 2.0264(18) . ?
Ti05 O00Z 1.9637(18) . ?
Ti05 O018 1.7637(17) . ?
Ti06 Ti07 3.0991(7) . ?
Ti06 Ti08 3.0926(6) . ?
Ti06 O00I 1.9726(14) . ?
Ti06 O00O 1.9712(18) . ?
Ti06 O00P 1.9697(17) . ?
Ti06 O00X 1.997(2) . ?
Ti06 O014 2.0161(18) . ?
Ti06 O016 1.7552(16) . ?
Ti07 Ti08 3.0966(7) . ?
Ti07 O00I 1.9730(17) . ?
Ti07 O00N 1.9664(17) . ?
Ti07 O00X 2.0149(16) . ?
Ti07 O013 1.9753(14) . ?
Ti07 O017 2.0120(19) . ?
Ti07 O01A 1.7598(19) . ?
Ti08 O00I 1.9571(16) . ?
Ti08 O00V 1.9686(15) . ?
Ti08 O012 1.9592(19) . ?
Ti08 O014 2.0135(16) . ?
Ti08 O017 2.031(2) . ?
Ti08 O01C 1.7599(19) . ?
P09 O00G 1.5247(15) . ?
P09 O00J 1.4988(18) . ?
P09 O00L 1.5364(17) . ?
P09 C01F 1.802(2) . ?
P0A O00K 1.5350(19) . ?
P0A O00M 1.5016(18) . ?
P0A O00R 1.5319(15) . ?
P0A C01H 1.810(3) . ?
P0B O00H 1.4934(18) . ?
P0B O00V 1.5214(19) . ?
P0B O013 1.5350(17) . ?
P0B C01J 1.795(2) . ?
P00C O00N 1.5240(19) . ?
P00C O00P 1.5341(17) . ?
P00C O00Q 1.5014(17) . ?
P00C C01N 1.790(3) . ?
P00D O00W 1.521(2) . ?
P00D O00Z 1.5394(18) . ?
P00D O010 1.4995(18) . ?
P00D C0AA 1.789(3) . ?
P00E O00O 1.5320(15) . ?
P00E O00U 1.5014(17) . ?
P00E O012 1.5377(18) . ?
P00E C01P 1.786(3) . ?
O00S C01S 1.442(3) . ?
O00T C01T 1.442(3) . ?
O00X C02S 1.477(3) . ?
O00Y C01X 1.457(3) . ?
O011 C03R 1.448(4) . ?
O014 C026 1.425(4) . ?
O015 C02O 1.405(4) . ?
O016 C025 1.420(3) . ?
O017 C03A 1.418(4) . ?
O018 C02T 1.409(4) . ?
N019 C01E 1.352(3) . ?
N019 C01G 1.319(3) . ?
O01A C1 1.469(6) . ?
N01B C01O 1.324(4) . ?
N01B C01U 1.312(4) . ?
O01C C034 1.411(4) . ?
N01D C01I 1.364(4) . ?
N01D C021 1.422(4) . ?
N01D C024 1.425(5) . ?
C01E H01E 0.9300 . ?
C01E C01L 1.372(4) . ?
C01F C01R 1.347(4) . ?
C01F C02F 1.355(4) . ?
C01G H01G 0.9300 . ?
C01G C01M 1.371(4) . ?
C01H C023 1.338(5) . ?
C01H C029 1.354(4) . ?
C01I C01L 1.364(4) . ?
C01I C01M 1.410(4) . ?
C01J C01Q 1.364(4) . ?
C01J C01Z 1.364(4) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N C02X 1.369(5) . ?
C01N C031 1.338(5) . ?
C01O H01O 0.9300 . ?
C01O C02A 1.343(4) . ?
C01P C01V 1.374(4) . ?
C01P C02M 1.349(4) . ?
C01Q H01Q 0.9300 . ?
C01Q C01Y 1.390(4) . ?
C01R H01R 0.9300 . ?
C01R C022 1.394(4) . ?
C01S H01S 0.9800 . ?
C01S C02I 1.486(5) . ?
C01S C02P 1.464(4) . ?
C01T H01T 0.9800 . ?
C01T C02E 1.485(5) . ?
C01T C02W 1.550(5) . ?
C01U H01U 0.9300 . ?
C01U C02Z 1.390(5) . ?
C01V H01V 0.9300 . ?
C01V C027 1.376(5) . ?
C01W H01W 0.9300 . ?
C01W C01Y 1.349(5) . ?
C01W C02L 1.319(5) . ?
C01X H01X 0.9800 . ?
C01X C02D 1.444(5) . ?
C01X C02H 1.461(5) . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C01Z C02L 1.393(4) . ?
C020 H020 0.9300 . ?
C020 C022 1.342(4) . ?
C020 C035 1.360(6) . ?
C021 H02A 0.9600 . ?
C021 H02B 0.9600 . ?
C021 H02C 0.9600 . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C023 C02N 1.389(5) . ?
C024 H02D 0.9600 . ?
C024 H02E 0.9600 . ?
C024 H02F 0.9600 . ?
C025 H025 0.9800 . ?
C025 C02R 1.440(5) . ?
C025 C03K 1.370(7) . ?
C026 H026 0.9800 . ?
C026 C02J 1.438(6) . ?
C026 C03E 1.401(5) . ?
C027 H027 0.9300 . ?
C027 C02K 1.337(5) . ?
C028 H02P 0.9600 . ?
C028 H02Q 0.9600 . ?
C028 H02R 0.9600 . ?
C028 C02O 1.416(5) . ?
C029 H029 0.9300 . ?
C029 C02V 1.372(5) . ?
C02A H02T 0.9300 . ?
C02A C02Q 1.355(5) . ?
C02B H02U 0.9300 . ?
C02B C02N 1.342(5) . ?
C02B C02V 1.333(6) . ?
C02D H02V 0.9600 . ?
C02D H02W 0.9600 . ?
C02D H02Z 0.9600 . ?
C02E H02 0.9600 . ?
C02E H 0.9600 . ?
C02E HA 0.9600 . ?
C02F H0AA 0.9300 . ?
C02F C035 1.390(5) . ?
C02H H1AA 0.9600 . ?
C02H HB 0.9600 . ?
C02H HC 0.9600 . ?
C02I H2AA 0.9600 . ?
C02I HD 0.9600 . ?
C02I HE 0.9600 . ?
C02J H02G 0.9600 . ?
C02J H02H 0.9600 . ?
C02J H02I 0.9600 . ?
C02K H02K 0.9300 . ?
C02K C039 1.354(5) . ?
C02L H02L 0.9300 . ?
C02M H02M 0.9300 . ?
C02M C039 1.386(6) . ?
C02N H3AA 0.9300 . ?
C02O H4AA 0.9800 . ?
C02O C02U 1.372(5) . ?
C02P H5AA 0.9600 . ?
C02P HF 0.9600 . ?
C02P HG 0.9600 . ?
C02Q C02Z 1.357(6) . ?
C02Q N030 1.330(5) . ?
C02R H02J 0.9600 . ?
C02R H02N 0.9600 . ?
C02R H02O 0.9600 . ?
C02S H02S 0.9800 . ?
C02S C033 1.472(6) . ?
C02S C3 1.363(8) . ?
C02T H6AA 0.9800 . ?
C02T C03L 1.478(7) . ?
C02T C03N 1.389(6) . ?
C02U H7AA 0.9600 . ?
C02U HH 0.9600 . ?
C02U HI 0.9600 . ?
C02V H8AA 0.9300 . ?
C02W H9AA 0.9600 . ?
C02W HJ 0.9600 . ?
C02W HK 0.9600 . ?
C02X H02X 0.9300 . ?
C02X C03C 1.397(5) . ?
C02Y H02Y 0.9300 . ?
C02Y C032 1.312(8) . ?
C02Y C03C 1.336(7) . ?
C02Z H0BA 0.9300 . ?
N030 C03I 1.488(8) . ?
N030 C03M 1.383(8) . ?
C031 H031 0.9300 . ?
C031 C032 1.419(6) . ?
C032 H032 0.9300 . ?
C033 H03A 0.9600 . ?
C033 H03B 0.9600 . ?
C033 H03C 0.9600 . ?
C034 H034 0.9800 . ?
C034 C03F 1.453(6) . ?
C034 C03H 1.437(8) . ?
C035 H035 0.9300 . ?
C039 H039 0.9300 . ?
C03A H03D 0.9800 . ?
C03A C03B 1.350(5) . ?
C03A C03O 1.348(7) . ?
C03B H03E 0.9600 . ?
C03B H03F 0.9600 . ?
C03B H03G 0.9600 . ?
C03C H03H 0.9300 . ?
C03E H03I 0.9600 . ?
C03E H03J 0.9600 . ?
C03E H03K 0.9600 . ?
C03F H03L 0.9600 . ?
C03F H03M 0.9600 . ?
C03F H03N 0.9600 . ?
C03H H03O 0.9600 . ?
C03H H03P 0.9600 . ?
C03H H03Q 0.9600 . ?
C03I H03X 0.9600 . ?
C03I H03Y 0.9600 . ?
C03I HL 0.9600 . ?
C03K H03R 0.9600 . ?
C03K H03S 0.9600 . ?
C03K H03T 0.9600 . ?
C03L H03Z 0.9600 . ?
C03L HM 0.9600 . ?
C03L HN 0.9600 . ?
C03M H03 0.9600 . ?
C03M HO 0.9600 . ?
C03M HP 0.9600 . ?
C03N H1BA 0.9600 . ?
C03N HQ 0.9600 . ?
C03N HR 0.9600 . ?
C03O H03U 0.9600 . ?
C03O H03V 0.9600 . ?
C03O H03W 0.9600 . ?
C03Q H2BA 0.9600 . ?
C03Q HS 0.9600 . ?
C03Q HT 0.9600 . ?
C03Q C03R 1.250(8) . ?
C03R H3BA 0.9800 . ?
C03R C10 1.289(8) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C1 H1 0.9800 . ?
C1 C5 1.312(9) . ?
C1 C2 1.396(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C0AA C1AA 1.359(4) . ?
C0AA C5AA 1.252(6) . ?
C1AA H1AB 0.9300 . ?
C1AA C3AA 1.453(6) . ?
C3AA H3AB 0.9300 . ?
C3AA C6AA 1.279(6) . ?
C6AA H6AB 0.9300 . ?
C6AA C4 1.287(5) . ?
C5AA H5AB 0.9300 . ?
C5AA C4 1.486(6) . ?
C4 H4 0.9300 . ?

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
O00H Zn01 O00Q 114.93(7) . . ?
O00H Zn01 O00U 116.65(7) . . ?
O00H Zn01 N019 104.12(7) . . ?
O00Q Zn01 N019 103.05(8) . . ?
O00U Zn01 O00Q 116.42(7) . . ?
O00U Zn01 N019 97.92(8) . . ?
O00J Zn02 O010 117.03(7) . . ?
O00J Zn02 N01B 98.90(8) . . ?
O00M Zn02 O00J 119.74(7) . . ?
O00M Zn02 O010 111.12(7) . . ?
O00M Zn02 N01B 104.29(8) . . ?
O010 Zn02 N01B 102.15(8) . . ?
Ti05 Ti03 Ti04 59.938(14) . . ?
O00F Ti03 Ti04 38.23(5) . . ?
O00F Ti03 Ti05 38.35(4) . . ?
O00F Ti03 O00S 77.53(7) . . ?
O00F Ti03 O00T 77.73(6) . . ?
O00K Ti03 Ti04 125.45(5) . . ?
O00K Ti03 Ti05 81.91(5) . . ?
O00K Ti03 O00F 87.60(7) . . ?
O00K Ti03 O00S 165.10(7) . . ?
O00K Ti03 O00T 87.95(7) . . ?
O00L Ti03 Ti04 81.51(5) . . ?
O00L Ti03 Ti05 125.33(5) . . ?
O00L Ti03 O00F 87.32(6) . . ?
O00L Ti03 O00K 92.79(7) . . ?
O00L Ti03 O00S 87.44(7) . . ?
O00L Ti03 O00T 164.99(7) . . ?
O00S Ti03 Ti04 39.88(5) . . ?
O00S Ti03 Ti05 85.81(5) . . ?
O00S Ti03 O00T 88.03(7) . . ?
O00T Ti03 Ti04 85.85(5) . . ?
O00T Ti03 Ti05 39.97(5) . . ?
O011 Ti03 Ti04 138.46(7) . . ?
O011 Ti03 Ti05 141.38(6) . . ?
O011 Ti03 O00F 176.49(8) . . ?
O011 Ti03 O00K 95.83(8) . . ?
O011 Ti03 O00L 93.25(7) . . ?
O011 Ti03 O00S 99.03(8) . . ?
O011 Ti03 O00T 101.59(7) . . ?
Ti05 Ti04 Ti03 59.981(14) . . ?
O00F Ti04 Ti03 38.17(5) . . ?
O00F Ti04 Ti05 38.40(4) . . ?
O00F Ti04 O00S 77.57(7) . . ?
O00F Ti04 O00W 86.56(7) . . ?
O00F Ti04 O00Y 77.83(6) . . ?
O00G Ti04 Ti03 81.70(5) . . ?
O00G Ti04 Ti05 125.57(5) . . ?
O00G Ti04 O00F 87.52(6) . . ?
O00G Ti04 O00S 87.53(6) . . ?
O00G Ti04 O00W 92.17(7) . . ?
O00G Ti04 O00Y 165.25(7) . . ?
O00S Ti04 Ti03 39.97(5) . . ?
O00S Ti04 Ti05 85.91(5) . . ?
O00W Ti04 Ti03 124.32(5) . . ?
O00W Ti04 Ti05 81.36(5) . . ?
O00W Ti04 O00S 164.12(7) . . ?
O00W Ti04 O00Y 88.73(7) . . ?
O00Y Ti04 Ti03 85.64(5) . . ?
O00Y Ti04 Ti05 40.11(5) . . ?
O00Y Ti04 O00S 87.61(7) . . ?
O015 Ti04 Ti03 142.05(7) . . ?
O015 Ti04 Ti05 139.20(5) . . ?
O015 Ti04 O00F 177.56(7) . . ?
O015 Ti04 O00G 94.91(7) . . ?
O015 Ti04 O00S 102.36(8) . . ?
O015 Ti04 O00W 93.48(8) . . ?
O015 Ti04 O00Y 99.73(7) . . ?
Ti04 Ti05 Ti03 60.081(15) . . ?
O00F Ti05 Ti03 38.26(4) . . ?
O00F Ti05 Ti04 38.36(4) . . ?
O00F Ti05 O00T 77.87(6) . . ?
O00F Ti05 O00Y 77.19(6) . . ?
O00R Ti05 Ti03 81.22(5) . . ?
O00R Ti05 Ti04 124.22(5) . . ?
O00R Ti05 O00F 86.30(6) . . ?
O00R Ti05 O00T 88.24(7) . . ?
O00R Ti05 O00Y 163.48(6) . . ?
O00T Ti05 Ti03 40.20(4) . . ?
O00T Ti05 Ti04 86.13(5) . . ?
O00T Ti05 O00Y 87.62(7) . . ?
O00Y Ti05 Ti03 85.31(5) . . ?
O00Y Ti05 Ti04 39.50(4) . . ?
O00Z Ti05 Ti03 125.24(5) . . ?
O00Z Ti05 Ti04 81.62(5) . . ?
O00Z Ti05 O00F 87.35(6) . . ?
O00Z Ti05 O00R 91.78(7) . . ?
O00Z Ti05 O00T 165.19(7) . . ?
O00Z Ti05 O00Y 88.19(8) . . ?
O018 Ti05 Ti03 137.79(7) . . ?
O018 Ti05 Ti04 141.10(7) . . ?
O018 Ti05 O00F 175.75(9) . . ?
O018 Ti05 O00R 94.64(8) . . ?
O018 Ti05 O00T 98.00(8) . . ?
O018 Ti05 O00Y 101.78(8) . . ?
O018 Ti05 O00Z 96.75(8) . . ?
Ti08 Ti06 Ti07 60.016(16) . . ?
O00I Ti06 Ti07 38.24(5) . . ?
O00I Ti06 Ti08 37.92(5) . . ?
O00I Ti06 O00X 77.28(6) . . ?
O00I Ti06 O014 77.17(6) . . ?
O00O Ti06 Ti07 125.15(4) . . ?
O00O Ti06 Ti08 81.49(5) . . ?
O00O Ti06 O00I 87.32(6) . . ?
O00O Ti06 O00X 164.60(6) . . ?
O00O Ti06 O014 87.51(8) . . ?
O00P Ti06 Ti07 81.61(5) . . ?
O00P Ti06 Ti08 124.26(5) . . ?
O00P Ti06 O00I 86.84(6) . . ?
O00P Ti06 O00O 91.47(7) . . ?
O00P Ti06 O00X 88.23(8) . . ?
O00P Ti06 O014 164.01(7) . . ?
O00X Ti06 Ti07 39.63(4) . . ?
O00X Ti06 Ti08 85.95(5) . . ?
O00X Ti06 O014 88.55(8) . . ?
O014 Ti06 Ti07 85.94(6) . . ?
O014 Ti06 Ti08 39.84(4) . . ?
O016 Ti06 Ti07 139.03(7) . . ?
O016 Ti06 Ti08 140.66(7) . . ?
O016 Ti06 O00I 176.50(9) . . ?
O016 Ti06 O00O 95.63(8) . . ?
O016 Ti06 O00P 94.94(8) . . ?
O016 Ti06 O00X 99.73(8) . . ?
O016 Ti06 O014 101.04(8) . . ?
Ti08 Ti07 Ti06 59.888(15) . . ?
O00I Ti07 Ti06 38.23(4) . . ?
O00I Ti07 Ti08 37.83(5) . . ?
O00I Ti07 O00X 76.86(7) . . ?
O00I Ti07 O013 87.43(6) . . ?
O00I Ti07 O017 77.52(7) . . ?
O00N Ti07 Ti06 81.54(5) . . ?
O00N Ti07 Ti08 124.30(6) . . ?
O00N Ti07 O00I 86.93(7) . . ?
O00N Ti07 O00X 87.96(7) . . ?
O00N Ti07 O013 92.02(7) . . ?
O00N Ti07 O017 164.45(8) . . ?
O00X Ti07 Ti06 39.22(5) . . ?
O00X Ti07 Ti08 85.55(6) . . ?
O013 Ti07 Ti06 125.28(5) . . ?
O013 Ti07 Ti08 81.48(5) . . ?
O013 Ti07 O00X 164.27(8) . . ?
O013 Ti07 O017 87.08(7) . . ?
O017 Ti07 Ti06 86.31(6) . . ?
O017 Ti07 Ti08 40.24(6) . . ?
O017 Ti07 O00X 88.76(7) . . ?
O01A Ti07 Ti06 138.87(5) . . ?
O01A Ti07 Ti08 140.75(7) . . ?
O01A Ti07 O00I 176.34(8) . . ?
O01A Ti07 O00N 94.85(9) . . ?
O01A Ti07 O00X 99.99(8) . . ?
O01A Ti07 O013 95.69(7) . . ?
O01A Ti07 O017 100.69(9) . . ?
Ti06 Ti08 Ti07 60.096(16) . . ?
O00I Ti08 Ti06 38.27(4) . . ?
O00I Ti08 Ti07 38.19(5) . . ?
O00I Ti08 O00V 87.16(7) . . ?
O00I Ti08 O012 87.80(7) . . ?
O00I Ti08 O014 77.58(6) . . ?
O00I Ti08 O017 77.43(7) . . ?
O00V Ti08 Ti06 125.06(5) . . ?
O00V Ti08 Ti07 81.27(5) . . ?
O00V Ti08 O014 164.71(8) . . ?
O00V Ti08 O017 87.02(7) . . ?
O012 Ti08 Ti06 82.06(5) . . ?
O012 Ti08 Ti07 125.57(5) . . ?
O012 Ti08 O00V 92.45(7) . . ?
O012 Ti08 O014 87.98(7) . . ?
O012 Ti08 O017 165.24(8) . . ?
O014 Ti08 Ti06 39.90(5) . . ?
O014 Ti08 Ti07 86.05(6) . . ?
O014 Ti08 O017 88.69(8) . . ?
O017 Ti08 Ti06 86.18(5) . . ?
O017 Ti08 Ti07 39.78(5) . . ?
O01C Ti08 Ti06 138.75(6) . . ?
O01C Ti08 Ti07 139.46(9) . . ?
O01C Ti08 O00I 175.66(8) . . ?
O01C Ti08 O00V 96.11(8) . . ?
O01C Ti08 O012 94.89(10) . . ?
O01C Ti08 O014 99.09(8) . . ?
O01C Ti08 O017 99.84(10) . . ?
O00G P09 O00L 111.17(9) . . ?
O00G P09 C01F 105.46(10) . . ?
O00J P09 O00G 112.96(9) . . ?
O00J P09 O00L 112.21(10) . . ?
O00J P09 C01F 108.67(11) . . ?
O00L P09 C01F 105.87(11) . . ?
O00K P0A C01H 105.77(11) . . ?
O00M P0A O00K 113.01(10) . . ?
O00M P0A O00R 112.69(10) . . ?
O00M P0A C01H 108.26(12) . . ?
O00R P0A O00K 110.46(10) . . ?
O00R P0A C01H 106.15(10) . . ?
O00H P0B O00V 114.04(11) . . ?
O00H P0B O013 112.63(10) . . ?
O00H P0B C01J 107.59(11) . . ?
O00V P0B O013 110.09(9) . . ?
O00V P0B C01J 105.60(12) . . ?
O013 P0B C01J 106.30(11) . . ?
O00N P00C O00P 111.15(10) . . ?
O00N P00C C01N 105.66(13) . . ?
O00P P00C C01N 106.20(11) . . ?
O00Q P00C O00N 113.02(9) . . ?
O00Q P00C O00P 112.60(11) . . ?
O00Q P00C C01N 107.66(12) . . ?
O00W P00D O00Z 110.18(11) . . ?
O00W P00D C0AA 107.11(12) . . ?
O00Z P00D C0AA 105.68(11) . . ?
O010 P00D O00W 112.78(10) . . ?
O010 P00D O00Z 113.68(10) . . ?
O010 P00D C0AA 106.89(12) . . ?
O00O P00E O012 111.03(10) . . ?
O00O P00E C01P 106.04(11) . . ?
O00U P00E O00O 113.24(10) . . ?
O00U P00E O012 112.14(9) . . ?
O00U P00E C01P 106.79(12) . . ?
O012 P00E C01P 107.13(12) . . ?
Ti03 O00F Ti04 103.60(8) . . ?
Ti03 O00F Ti05 103.39(7) . . ?
Ti04 O00F Ti05 103.25(6) . . ?
P09 O00G Ti04 127.26(10) . . ?
P0B O00H Zn01 131.14(9) . . ?
Ti06 O00I Ti07 103.53(7) . . ?
Ti08 O00I Ti06 103.81(7) . . ?
Ti08 O00I Ti07 103.98(8) . . ?
P09 O00J Zn02 128.06(9) . . ?
P0A O00K Ti03 126.58(9) . . ?
P09 O00L Ti03 128.05(8) . . ?
P0A O00M Zn02 131.13(11) . . ?
P00C O00N Ti07 127.34(11) . . ?
P00E O00O Ti06 126.73(10) . . ?
P00C O00P Ti06 127.03(10) . . ?
P00C O00Q Zn01 129.83(11) . . ?
P0A O00R Ti05 127.53(10) . . ?
Ti04 O00S Ti03 100.16(8) . . ?
C01S O00S Ti03 125.50(16) . . ?
C01S O00S Ti04 132.93(17) . . ?
Ti05 O00T Ti03 99.82(7) . . ?
C01T O00T Ti03 131.92(15) . . ?
C01T O00T Ti05 126.48(16) . . ?
P00E O00U Zn01 131.14(11) . . ?
P0B O00V Ti08 127.42(10) . . ?
P00D O00W Ti04 126.33(10) . . ?
Ti06 O00X Ti07 101.15(7) . . ?
C02S O00X Ti06 127.69(19) . . ?
C02S O00X Ti07 130.5(2) . . ?
Ti04 O00Y Ti05 100.39(7) . . ?
C01X O00Y Ti04 126.24(18) . . ?
C01X O00Y Ti05 132.88(18) . . ?
P00D O00Z Ti05 126.07(10) . . ?
P00D O010 Zn02 133.35(12) . . ?
C03R O011 Ti03 149.6(2) . . ?
P00E O012 Ti08 126.50(10) . . ?
P0B O013 Ti07 126.50(10) . . ?
Ti08 O014 Ti06 100.25(7) . . ?
C026 O014 Ti06 130.28(17) . . ?
C026 O014 Ti08 126.95(17) . . ?
C02O O015 Ti04 153.2(2) . . ?
C025 O016 Ti06 156.2(2) . . ?
Ti07 O017 Ti08 99.98(8) . . ?
C03A O017 Ti07 129.6(2) . . ?
C03A O017 Ti08 128.5(2) . . ?
C02T O018 Ti05 161.1(3) . . ?
C01E N019 Zn01 120.78(18) . . ?
C01G N019 Zn01 123.08(18) . . ?
C01G N019 C01E 116.1(2) . . ?
C1 O01A Ti07 167.7(3) . . ?
C01O N01B Zn02 123.11(18) . . ?
C01U N01B Zn02 122.9(2) . . ?
C01U N01B C01O 114.0(3) . . ?
C034 O01C Ti08 163.1(3) . . ?
C01I N01D C021 120.5(3) . . ?
C01I N01D C024 123.2(3) . . ?
C021 N01D C024 116.3(3) . . ?
N019 C01E H01E 118.3 . . ?
N019 C01E C01L 123.3(3) . . ?
C01L C01E H01E 118.3 . . ?
C01R C01F P09 123.00(18) . . ?
C01R C01F C02F 117.4(3) . . ?
C02F C01F P09 119.3(2) . . ?
N019 C01G H01G 117.8 . . ?
N019 C01G C01M 124.3(3) . . ?
C01M C01G H01G 117.8 . . ?
C023 C01H P0A 120.3(2) . . ?
C023 C01H C029 117.8(3) . . ?
C029 C01H P0A 121.9(2) . . ?
N01D C01I C01M 120.4(3) . . ?
C01L C01I N01D 123.2(3) . . ?
C01L C01I C01M 116.5(3) . . ?
C01Q C01J P0B 121.3(2) . . ?
C01Z C01J P0B 121.2(2) . . ?
C01Z C01J C01Q 117.4(2) . . ?
C01E C01L H01L 119.8 . . ?
C01I C01L C01E 120.5(3) . . ?
C01I C01L H01L 119.8 . . ?
C01G C01M C01I 119.2(3) . . ?
C01G C01M H01M 120.4 . . ?
C01I C01M H01M 120.4 . . ?
C02X C01N P00C 119.9(3) . . ?
C031 C01N P00C 120.8(3) . . ?
C031 C01N C02X 119.3(3) . . ?
N01B C01O H01O 117.5 . . ?
N01B C01O C02A 125.0(3) . . ?
C02A C01O H01O 117.5 . . ?
C01V C01P P00E 122.2(2) . . ?
C02M C01P P00E 121.1(2) . . ?
C02M C01P C01V 116.7(3) . . ?
C01J C01Q H01Q 119.3 . . ?
C01J C01Q C01Y 121.3(3) . . ?
C01Y C01Q H01Q 119.3 . . ?
C01F C01R H01R 118.7 . . ?
C01F C01R C022 122.7(3) . . ?
C022 C01R H01R 118.7 . . ?
O00S C01S H01S 106.5 . . ?
O00S C01S C02I 110.1(3) . . ?
O00S C01S C02P 112.6(2) . . ?
C02I C01S H01S 106.5 . . ?
C02P C01S H01S 106.6 . . ?
C02P C01S C02I 113.9(3) . . ?
O00T C01T H01T 107.9 . . ?
O00T C01T C02E 110.9(3) . . ?
O00T C01T C02W 108.8(3) . . ?
C02E C01T H01T 107.9 . . ?
C02E C01T C02W 113.4(3) . . ?
C02W C01T H01T 107.9 . . ?
N01B C01U H01U 118.2 . . ?
N01B C01U C02Z 123.6(4) . . ?
C02Z C01U H01U 118.2 . . ?
C01P C01V H01V 119.5 . . ?
C01P C01V C027 120.9(3) . . ?
C027 C01V H01V 119.5 . . ?
C01Y C01W H01W 119.6 . . ?
C02L C01W H01W 119.6 . . ?
C02L C01W C01Y 120.8(3) . . ?
O00Y C01X H01X 104.8 . . ?
O00Y C01X C02H 112.1(3) . . ?
C02D C01X O00Y 109.8(3) . . ?
C02D C01X H01X 104.8 . . ?
C02D C01X C02H 119.1(3) . . ?
C02H C01X H01X 104.8 . . ?
C01Q C01Y H01Y 120.4 . . ?
C01W C01Y C01Q 119.2(4) . . ?
C01W C01Y H01Y 120.4 . . ?
C01J C01Z H01Z 119.6 . . ?
C01J C01Z C02L 120.7(3) . . ?
C02L C01Z H01Z 119.6 . . ?
C022 C020 H020 120.1 . . ?
C022 C020 C035 119.9(3) . . ?
C035 C020 H020 120.1 . . ?
N01D C021 H02A 109.5 . . ?
N01D C021 H02B 109.5 . . ?
N01D C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C01R C022 H022 120.6 . . ?
C020 C022 C01R 118.8(3) . . ?
C020 C022 H022 120.6 . . ?
C01H C023 H023 119.4 . . ?
C01H C023 C02N 121.2(3) . . ?
C02N C023 H023 119.4 . . ?
N01D C024 H02D 109.5 . . ?
N01D C024 H02E 109.5 . . ?
N01D C024 H02F 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
O016 C025 H025 104.7 . . ?
O016 C025 C02R 111.6(3) . . ?
C02R C025 H025 104.7 . . ?
C03K C025 O016 109.3(3) . . ?
C03K C025 H025 104.7 . . ?
C03K C025 C02R 120.3(4) . . ?
O014 C026 H026 100.4 . . ?
O014 C026 C02J 116.0(3) . . ?
C02J C026 H026 100.4 . . ?
C03E C026 O014 114.1(4) . . ?
C03E C026 H026 100.4 . . ?
C03E C026 C02J 120.4(4) . . ?
C01V C027 H027 119.8 . . ?
C02K C027 C01V 120.4(3) . . ?
C02K C027 H027 119.8 . . ?
H02P C028 H02Q 109.5 . . ?
H02P C028 H02R 109.5 . . ?
H02Q C028 H02R 109.5 . . ?
C02O C028 H02P 109.5 . . ?
C02O C028 H02Q 109.5 . . ?
C02O C028 H02R 109.5 . . ?
C01H C029 H029 119.3 . . ?
C01H C029 C02V 121.4(4) . . ?
C02V C029 H029 119.3 . . ?
C01O C02A H02T 119.0 . . ?
C01O C02A C02Q 122.0(4) . . ?
C02Q C02A H02T 119.0 . . ?
C02N C02B H02U 120.1 . . ?
C02V C02B H02U 120.1 . . ?
C02V C02B C02N 119.7(4) . . ?
C01X C02D H02V 109.5 . . ?
C01X C02D H02W 109.5 . . ?
C01X C02D H02Z 109.5 . . ?
H02V C02D H02W 109.5 . . ?
H02V C02D H02Z 109.5 . . ?
H02W C02D H02Z 109.5 . . ?
C01T C02E H02 109.5 . . ?
C01T C02E H 109.5 . . ?
C01T C02E HA 109.5 . . ?
H02 C02E H 109.5 . . ?
H02 C02E HA 109.5 . . ?
H C02E HA 109.5 . . ?
C01F C02F H0AA 119.5 . . ?
C01F C02F C035 121.0(4) . . ?
C035 C02F H0AA 119.5 . . ?
C01X C02H H1AA 109.5 . . ?
C01X C02H HB 109.5 . . ?
C01X C02H HC 109.5 . . ?
H1AA C02H HB 109.5 . . ?
H1AA C02H HC 109.5 . . ?
HB C02H HC 109.5 . . ?
C01S C02I H2AA 109.5 . . ?
C01S C02I HD 109.5 . . ?
C01S C02I HE 109.5 . . ?
H2AA C02I HD 109.5 . . ?
H2AA C02I HE 109.5 . . ?
HD C02I HE 109.5 . . ?
C026 C02J H02G 109.5 . . ?
C026 C02J H02H 109.5 . . ?
C026 C02J H02I 109.5 . . ?
H02G C02J H02H 109.5 . . ?
H02G C02J H02I 109.5 . . ?
H02H C02J H02I 109.5 . . ?
C027 C02K H02K 119.7 . . ?
C027 C02K C039 120.6(4) . . ?
C039 C02K H02K 119.7 . . ?
C01W C02L C01Z 120.4(3) . . ?
C01W C02L H02L 119.8 . . ?
C01Z C02L H02L 119.8 . . ?
C01P C02M H02M 118.4 . . ?
C01P C02M C039 123.1(3) . . ?
C039 C02M H02M 118.4 . . ?
C023 C02N H3AA 120.2 . . ?
C02B C02N C023 119.6(4) . . ?
C02B C02N H3AA 120.2 . . ?
O015 C02O C028 114.3(3) . . ?
O015 C02O H4AA 95.3 . . ?
C028 C02O H4AA 95.3 . . ?
C02U C02O O015 115.6(3) . . ?
C02U C02O C028 127.5(4) . . ?
C02U C02O H4AA 95.3 . . ?
C01S C02P H5AA 109.5 . . ?
C01S C02P HF 109.5 . . ?
C01S C02P HG 109.5 . . ?
H5AA C02P HF 109.5 . . ?
H5AA C02P HG 109.5 . . ?
HF C02P HG 109.5 . . ?
C02A C02Q C02Z 114.0(3) . . ?
N030 C02Q C02A 125.4(4) . . ?
N030 C02Q C02Z 120.6(4) . . ?
C025 C02R H02J 109.5 . . ?
C025 C02R H02N 109.5 . . ?
C025 C02R H02O 109.5 . . ?
H02J C02R H02N 109.5 . . ?
H02J C02R H02O 109.5 . . ?
H02N C02R H02O 109.5 . . ?
O00X C02S H02S 98.4 . . ?
C033 C02S O00X 109.9(3) . . ?
C033 C02S H02S 98.4 . . ?
C3 C02S O00X 114.4(4) . . ?
C3 C02S H02S 98.4 . . ?
C3 C02S C033 129.3(4) . . ?
O018 C02T H6AA 106.2 . . ?
O018 C02T C03L 112.1(3) . . ?
C03L C02T H6AA 106.2 . . ?
C03N C02T O018 111.0(4) . . ?
C03N C02T H6AA 106.2 . . ?
C03N C02T C03L 114.5(5) . . ?
C02O C02U H7AA 109.5 . . ?
C02O C02U HH 109.5 . . ?
C02O C02U HI 109.5 . . ?
H7AA C02U HH 109.5 . . ?
H7AA C02U HI 109.5 . . ?
HH C02U HI 109.5 . . ?
C029 C02V H8AA 120.0 . . ?
C02B C02V C029 120.1(4) . . ?
C02B C02V H8AA 120.0 . . ?
C01T C02W H9AA 109.5 . . ?
C01T C02W HJ 109.5 . . ?
C01T C02W HK 109.5 . . ?
H9AA C02W HJ 109.5 . . ?
H9AA C02W HK 109.5 . . ?
HJ C02W HK 109.5 . . ?
C01N C02X H02X 120.3 . . ?
C01N C02X C03C 119.3(4) . . ?
C03C C02X H02X 120.3 . . ?
C032 C02Y H02Y 119.6 . . ?
C032 C02Y C03C 120.9(4) . . ?
C03C C02Y H02Y 119.6 . . ?
C01U C02Z H0BA 119.3 . . ?
C02Q C02Z C01U 121.3(4) . . ?
C02Q C02Z H0BA 119.3 . . ?
C02Q N030 C03I 118.3(4) . . ?
C02Q N030 C03M 123.9(5) . . ?
C03M N030 C03I 117.5(4) . . ?
C01N C031 H031 120.0 . . ?
C01N C031 C032 120.1(5) . . ?
C032 C031 H031 120.0 . . ?
C02Y C032 C031 119.9(5) . . ?
C02Y C032 H032 120.0 . . ?
C031 C032 H032 120.0 . . ?
C02S C033 H03A 109.5 . . ?
C02S C033 H03B 109.5 . . ?
C02S C033 H03C 109.5 . . ?
H03A C033 H03B 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?
O01C C034 H034 109.1 . . ?
O01C C034 C03F 110.9(4) . . ?
O01C C034 C03H 110.6(4) . . ?
C03F C034 H034 109.1 . . ?
C03H C034 H034 109.1 . . ?
C03H C034 C03F 107.9(5) . . ?
C020 C035 C02F 119.8(4) . . ?
C020 C035 H035 120.1 . . ?
C02F C035 H035 120.1 . . ?
C02K C039 C02M 118.0(4) . . ?
C02K C039 H039 121.0 . . ?
C02M C039 H039 121.0 . . ?
O017 C03A H03D 93.9 . . ?
C03B C03A O017 119.1(3) . . ?
C03B C03A H03D 93.9 . . ?
C03O C03A O017 116.4(4) . . ?
C03O C03A H03D 93.9 . . ?
C03O C03A C03B 123.2(4) . . ?
C03A C03B H03E 109.5 . . ?
C03A C03B H03F 109.5 . . ?
C03A C03B H03G 109.5 . . ?
H03E C03B H03F 109.5 . . ?
H03E C03B H03G 109.5 . . ?
H03F C03B H03G 109.5 . . ?
C02X C03C H03H 119.8 . . ?
C02Y C03C C02X 120.5(5) . . ?
C02Y C03C H03H 119.8 . . ?
C026 C03E H03I 109.5 . . ?
C026 C03E H03J 109.5 . . ?
C026 C03E H03K 109.5 . . ?
H03I C03E H03J 109.5 . . ?
H03I C03E H03K 109.5 . . ?
H03J C03E H03K 109.5 . . ?
C034 C03F H03L 109.5 . . ?
C034 C03F H03M 109.5 . . ?
C034 C03F H03N 109.5 . . ?
H03L C03F H03M 109.5 . . ?
H03L C03F H03N 109.5 . . ?
H03M C03F H03N 109.5 . . ?
C034 C03H H03O 109.5 . . ?
C034 C03H H03P 109.5 . . ?
C034 C03H H03Q 109.5 . . ?
H03O C03H H03P 109.5 . . ?
H03O C03H H03Q 109.5 . . ?
H03P C03H H03Q 109.5 . . ?
N030 C03I H03X 109.5 . . ?
N030 C03I H03Y 109.5 . . ?
N030 C03I HL 109.5 . . ?
H03X C03I H03Y 109.5 . . ?
H03X C03I HL 109.5 . . ?
H03Y C03I HL 109.5 . . ?
C025 C03K H03R 109.5 . . ?
C025 C03K H03S 109.5 . . ?
C025 C03K H03T 109.5 . . ?
H03R C03K H03S 109.5 . . ?
H03R C03K H03T 109.5 . . ?
H03S C03K H03T 109.5 . . ?
C02T C03L H03Z 109.5 . . ?
C02T C03L HM 109.5 . . ?
C02T C03L HN 109.5 . . ?
H03Z C03L HM 109.5 . . ?
H03Z C03L HN 109.5 . . ?
HM C03L HN 109.5 . . ?
N030 C03M H03 109.5 . . ?
N030 C03M HO 109.5 . . ?
N030 C03M HP 109.5 . . ?
H03 C03M HO 109.5 . . ?
H03 C03M HP 109.5 . . ?
HO C03M HP 109.5 . . ?
C02T C03N H1BA 109.5 . . ?
C02T C03N HQ 109.5 . . ?
C02T C03N HR 109.5 . . ?
H1BA C03N HQ 109.5 . . ?
H1BA C03N HR 109.5 . . ?
HQ C03N HR 109.5 . . ?
C03A C03O H03U 109.5 . . ?
C03A C03O H03V 109.5 . . ?
C03A C03O H03W 109.5 . . ?
H03U C03O H03V 109.5 . . ?
H03U C03O H03W 109.5 . . ?
H03V C03O H03W 109.5 . . ?
H2BA C03Q HS 109.5 . . ?
H2BA C03Q HT 109.5 . . ?
HS C03Q HT 109.5 . . ?
C03R C03Q H2BA 109.5 . . ?
C03R C03Q HS 109.5 . . ?
C03R C03Q HT 109.5 . . ?
O011 C03R H3BA 103.9 . . ?
C03Q C03R O011 112.0(4) . . ?
C03Q C03R H3BA 103.9 . . ?
C03Q C03R C10 120.0(6) . . ?
C10 C03R O011 111.1(4) . . ?
C10 C03R H3BA 104.0 . . ?
C02S C3 H3A 109.5 . . ?
C02S C3 H3B 109.5 . . ?
C02S C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C03R C10 H10A 109.5 . . ?
C03R C10 H10B 109.4 . . ?
C03R C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O01A C1 H1 115.5 . . ?
C5 C1 O01A 99.7(6) . . ?
C5 C1 H1 115.5 . . ?
C5 C1 C2 104.4(7) . . ?
C2 C1 O01A 104.4(5) . . ?
C2 C1 H1 115.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1AA C0AA P00D 120.8(3) . . ?
C5AA C0AA P00D 121.5(3) . . ?
C5AA C0AA C1AA 117.6(3) . . ?
C0AA C1AA H1AB 121.3 . . ?
C0AA C1AA C3AA 117.5(4) . . ?
C3AA C1AA H1AB 121.2 . . ?
C1AA C3AA H3AB 119.3 . . ?
C6AA C3AA C1AA 121.4(4) . . ?
C6AA C3AA H3AB 119.3 . . ?
C3AA C6AA H6AB 118.4 . . ?
C3AA C6AA C4 123.3(4) . . ?
C4 C6AA H6AB 118.4 . . ?
C0AA C5AA H5AB 117.3 . . ?
C0AA C5AA C4 125.4(4) . . ?
C4 C5AA H5AB 117.3 . . ?
C6AA C4 C5AA 114.4(5) . . ?
C6AA C4 H4 122.8 . . ?
C5AA C4 H4 122.8 . . ?

_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 0.011 0.295 0.083 59.2 0.0 ?
2 -0.011 0.705 0.917 59.2 0.0 ?
3 0.153 0.248 0.377 21.2 1.6 ?
4 0.351 0.149 0.848 243.5 21.7 ?
5 0.239 0.569 0.014 18.3 0.3 ?
6 0.649 0.851 0.152 243.5 20.4 ?
7 0.761 0.431 0.986 18.3 0.3 ?
8 0.847 0.752 0.623 21.2 1.6 ?

_olex2_date_sample_data_collection 2017-09-27
_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 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.878
