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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2052629'
loop_
_audit_author_name
_audit_author_address
'Chao Wang'
;Qilu University of Technology
China
;
_audit_update_record             
;
2020-12-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H32 Ni O14 Ti2), C2 H3 N'
_chemical_formula_sum            'C82 H67 N Ni2 O28 Ti4'
_chemical_formula_weight         1823.38
_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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4874(9)
_cell_length_b                   14.5800(9)
_cell_length_c                   22.5228(15)
_cell_angle_alpha                103.963(3)
_cell_angle_beta                 91.480(3)
_cell_angle_gamma                116.861(3)
_cell_volume                     4068.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.0426
_exptl_absorpt_correction_T_min  0.0224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1199 before and 0.1034 after correction.
The Ratio of minimum to maximum transmission is 0.5258.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79447
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         1.976
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10854
_reflns_number_total             16593
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         16593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.008
_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)+(0.0839P)²+0.8666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C33(H33),
 C34(H34), C36(H36), C38(H38), C39(H39), C41(H41), C43(H43), C44(H44), C46(H46),
  C48(H48), C49(H49), C50(H50), C51(H51), C56(H56), C57(H57), C63(H63),
 C66(H66), C67(H67), C71(H71), C73(H73), C19(H19), C23(H23), C27(H27), C31(H31),
  C32(H32), C35(H35), C42(H42), C45(H45), C47(H47), C52(H52), C53(H53),
 C54(H54), C58(H58), C59(H59), C60(H60), C62(H62), C65(H65), C68(H68), C69(H69),
  C72(H72), C74(H74), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80)
2.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C55(H55A,H55B,H55C), C70(H70A,H70B,H70C), C75(H75A,H75B,
 H75C), C82(H82A,H82B,H82C)
;
_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
Ni1 Ni 0.22608(4) 0.69078(4) 0.90850(2) 0.04350(14) Uani 1 1 d . . . . .
Ti1 Ti 0.60675(5) 1.16114(6) 0.97515(3) 0.04138(17) Uani 1 1 d . . . . .
Ti4 Ti 0.38694(5) 0.93655(6) 0.89934(3) 0.04534(18) Uani 1 1 d . . . . .
O2 O 0.5270(2) 1.0250(2) 0.94191(12) 0.0422(6) Uani 1 1 d . . . . .
O3 O 0.34288(19) 0.8469(2) 0.94674(12) 0.0435(6) Uani 1 1 d . . . . .
O4 O 0.3041(2) 0.6691(2) 0.97656(13) 0.0463(6) Uani 1 1 d . . . . .
O6 O 0.5750(2) 1.1955(2) 0.89770(12) 0.0460(6) Uani 1 1 d . . . . .
O8 O 0.4913(2) 1.1854(2) 1.01020(12) 0.0462(6) Uani 1 1 d . . . . .
O12 O 0.7385(2) 1.1761(2) 0.94709(13) 0.0501(7) Uani 1 1 d . . . . .
O14 O 0.8660(2) 1.2790(2) 1.02843(13) 0.0490(7) Uani 1 1 d . . . . .
O16 O 0.3246(2) 0.6736(2) 0.84678(13) 0.0514(7) Uani 1 1 d . . . . .
O18 O 0.4216(2) 0.8433(2) 0.83938(13) 0.0524(7) Uani 1 1 d . . . . .
O22 O 0.1318(2) 0.5349(2) 0.87577(14) 0.0526(7) Uani 1 1 d . . . . .
O23 O 0.4368(2) 1.0414(2) 0.84367(13) 0.0537(7) Uani 1 1 d . . . . .
O24 O 0.1414(2) 0.7158(2) 0.84848(13) 0.0510(7) Uani 1 1 d . . . . .
O25 O 0.3457(2) 1.0389(2) 0.95642(15) 0.0540(7) Uani 1 1 d . . . . .
O26 O 0.2505(2) 0.8848(2) 0.84942(14) 0.0572(8) Uani 1 1 d . . . . .
C1 C 0.3278(3) 1.1678(4) 1.0345(2) 0.0526(10) Uani 1 1 d . . . . .
C3 C 0.4753(3) 0.7149(3) 0.79683(19) 0.0496(10) Uani 1 1 d . . . . .
C4 C 0.3921(3) 1.1271(3) 0.99840(19) 0.0446(9) Uani 1 1 d . . . . .
C7 C 0.4004(3) 0.7438(3) 0.83006(18) 0.0485(10) Uani 1 1 d . . . . .
C10 C 0.5195(3) 1.1754(3) 0.79349(18) 0.0444(9) Uani 1 1 d . . . . .
C11 C 0.1618(3) 0.7991(4) 0.83440(18) 0.0483(10) Uani 1 1 d . . . . .
C13 C 0.9007(3) 1.1780(4) 0.9413(2) 0.0512(10) Uani 1 1 d . . . . .
C14 C 0.8319(3) 1.2151(3) 0.97545(19) 0.0482(9) Uani 1 1 d . . . . .
C15 C 0.0779(3) 0.8048(3) 0.79784(18) 0.0460(9) Uani 1 1 d . . . . .
C17 C 0.4458(4) 0.6081(4) 0.7685(2) 0.0547(11) Uani 1 1 d . . . . .
H17 H 0.377186 0.554129 0.768573 0.066 Uiso 1 1 calc R U . . .
C18 C 0.5094(3) 1.1337(3) 0.84840(18) 0.0431(9) Uani 1 1 d . . . . .
C21 C 0.3722(4) 1.2750(4) 1.0696(2) 0.0612(12) Uani 1 1 d . . . . .
H21 H 0.444992 1.321010 1.072391 0.073 Uiso 1 1 calc R U . . .
C22 C 0.4556(4) 1.1081(4) 0.7375(2) 0.0565(11) Uani 1 1 d . . . . .
H22 H 0.409027 1.035055 0.734007 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5750(4) 0.7943(4) 0.7973(2) 0.0653(13) Uani 1 1 d . . . . .
H24 H 0.594553 0.867541 0.816230 0.078 Uiso 1 1 calc R U . . .
C25 C 0.8638(4) 1.1072(4) 0.8817(2) 0.0612(12) Uani 1 1 d . . . . .
H25 H 0.794845 1.084606 0.862620 0.073 Uiso 1 1 calc R U . . .
C26 C 0.1012(4) 0.8915(4) 0.7750(2) 0.0576(11) Uani 1 1 d . . . . .
H26 H 0.171189 0.947731 0.782668 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3025(3) 0.5762(3) 0.9717(2) 0.0516(10) Uani 1 1 d . . . . .
C30 C 0.1531(3) 0.4637(4) 0.8829(2) 0.0559(11) Uani 1 1 d . . . . .
C33 C 0.4597(4) 1.1470(5) 0.6868(2) 0.0657(13) Uani 1 1 d . . . . .
H33 H 0.417631 1.099883 0.648317 0.079 Uiso 1 1 calc R U . . .
C34 C 0.2332(4) 0.4804(4) 0.9284(2) 0.0589(11) Uani 1 1 d . . . . .
H34 H 0.240249 0.419078 0.929413 0.071 Uiso 1 1 calc R U . . .
C36 C 0.0240(4) 0.8976(4) 0.7412(2) 0.0607(12) Uani 1 1 d . . . . .
H36 H 0.041021 0.957746 0.725852 0.073 Uiso 1 1 calc R U . . .
C38 C 1.0016(4) 1.2105(4) 0.9688(2) 0.0623(12) Uani 1 1 d . . . . .
H38 H 1.028061 1.258904 1.009228 0.075 Uiso 1 1 calc R U . . .
C39 C 0.5172(4) 0.5804(4) 0.7399(2) 0.0647(13) Uani 1 1 d . . . . .
H39 H 0.497007 0.507564 0.719296 0.078 Uiso 1 1 calc R U . . .
C40 C 0.3796(4) 0.5752(4) 1.0161(2) 0.0624(12) Uani 1 1 d . . . . .
H40A H 0.368871 0.501856 1.008976 0.094 Uiso 1 1 calc R U . . .
H40B H 0.369860 0.601625 1.058600 0.094 Uiso 1 1 calc R U . . .
H40C H 0.450782 0.621604 1.010147 0.094 Uiso 1 1 calc R U . . .
C41 C 0.2229(4) 1.0982(5) 1.0326(3) 0.0717(14) Uani 1 1 d . . . . .
H41 H 0.192546 1.025269 1.008803 0.086 Uiso 1 1 calc R U . . .
C43 C 0.5850(4) 1.2815(4) 0.7982(2) 0.0650(13) Uani 1 1 d . . . . .
H43 H 0.629249 1.328063 0.836199 0.078 Uiso 1 1 calc R U . . .
C44 C 0.9249(4) 1.0700(5) 0.8504(3) 0.0773(16) Uani 1 1 d . . . . .
H44 H 0.898890 1.022311 0.809770 0.093 Uiso 1 1 calc R U . . .
C46 C -0.0770(4) 0.8165(5) 0.7299(2) 0.0703(14) Uani 1 1 d . . . . .
H46 H -0.130446 0.820056 0.706777 0.084 Uiso 1 1 calc R U . . .
C48 C 0.6175(4) 0.6592(5) 0.7415(2) 0.0711(14) Uani 1 1 d . . . . .
H48 H 0.667124 0.640327 0.723266 0.085 Uiso 1 1 calc R U . . .
C49 C 1.0633(4) 1.1726(5) 0.9373(3) 0.0764(15) Uani 1 1 d . . . . .
H49 H 1.132253 1.194964 0.956250 0.092 Uiso 1 1 calc R U . . .
C50 C 0.1622(5) 1.1384(6) 1.0670(3) 0.0889(19) Uani 1 1 d . . . . .
H50 H 0.091118 1.091687 1.068315 0.107 Uiso 1 1 calc R U . . .
C51 C 0.6460(4) 0.7654(5) 0.7696(3) 0.0750(15) Uani 1 1 d . . . . .
H51 H 0.715017 0.819194 0.769910 0.090 Uiso 1 1 calc R U . . .
C55 C 0.0899(4) 0.3511(4) 0.8405(3) 0.0766(15) Uani 1 1 d . . . . .
H55A H 0.049265 0.303100 0.864656 0.115 Uiso 1 1 calc R U . . .
H55B H 0.137288 0.326549 0.820635 0.115 Uiso 1 1 calc R U . . .
H55C H 0.042136 0.350671 0.808682 0.115 Uiso 1 1 calc R U . . .
C56 C 1.0258(5) 1.1023(5) 0.8785(3) 0.0857(18) Uani 1 1 d . . . . .
H56 H 1.068555 1.075983 0.857135 0.103 Uiso 1 1 calc R U . . .
C57 C 0.3103(5) 1.3143(5) 1.1003(2) 0.0799(16) Uani 1 1 d . . . . .
H57 H 0.339541 1.388076 1.122366 0.096 Uiso 1 1 calc R U . . .
C63 C 0.2071(5) 1.2465(7) 1.0987(3) 0.0905(19) Uani 1 1 d . . . . .
H63 H 0.164992 1.273882 1.119810 0.109 Uiso 1 1 calc R U . . .
C66 C 0.5243(5) 1.2534(6) 0.6918(2) 0.0844(18) Uani 1 1 d . . . . .
H66 H 0.525746 1.280153 0.657155 0.101 Uiso 1 1 calc R U . . .
C67 C -0.0229(4) 0.7253(5) 0.7865(3) 0.0866(19) Uani 1 1 d . . . . .
H67 H -0.040888 0.665440 0.802246 0.104 Uiso 1 1 calc R U . . .
C71 C 0.5869(5) 1.3210(5) 0.7475(3) 0.0892(19) Uani 1 1 d . . . . .
H71 H 0.631446 1.394636 0.751299 0.107 Uiso 1 1 calc R U . . .
C73 C -0.1001(4) 0.7318(6) 0.7517(4) 0.108(3) Uani 1 1 d . . . . .
H73 H -0.170080 0.675261 0.743364 0.129 Uiso 1 1 calc R U . . .
Ni2 Ni 0.25643(4) 0.31903(4) 0.59736(2) 0.04707(15) Uani 1 1 d . . . . .
Ti2 Ti 0.14290(5) 0.05754(6) 0.58671(3) 0.04076(17) Uani 1 1 d . . . . .
Ti3 Ti -0.05647(6) -0.17678(6) 0.50092(3) 0.04365(18) Uani 1 1 d . . . . .
O1 O 0.1347(2) 0.1636(2) 0.56411(12) 0.0424(6) Uani 1 1 d . . . . .
O5 O 0.0568(2) -0.0534(2) 0.51551(11) 0.0419(6) Uani 1 1 d . . . . .
O7 O 0.0129(2) 0.0280(2) 0.62774(12) 0.0467(6) Uani 1 1 d . . . . .
O9 O 0.1519(2) -0.0671(2) 0.61399(12) 0.0466(6) Uani 1 1 d . . . . .
O10 O -0.0142(2) -0.2614(2) 0.43819(13) 0.0528(7) Uani 1 1 d . . . . .
O11 O 0.2745(2) 0.0879(2) 0.55539(13) 0.0496(7) Uani 1 1 d . . . . .
O13 O 0.0081(2) -0.2186(2) 0.56300(13) 0.0522(7) Uani 1 1 d . . . . .
O15 O 0.2003(2) 0.3203(2) 0.51189(13) 0.0520(7) Uani 1 1 d . . . . .
O17 O -0.1241(2) -0.1197(2) 0.56720(13) 0.0501(7) Uani 1 1 d . . . . .
O19 O -0.1525(2) -0.3662(2) 0.36311(13) 0.0535(7) Uani 1 1 d . . . . .
O20 O 0.2176(2) 0.1422(2) 0.67171(12) 0.0490(7) Uani 1 1 d . . . . .
O21 O 0.3029(2) 0.3180(2) 0.68307(13) 0.0518(7) Uani 1 1 d . . . . .
O27 O 0.3566(2) 0.2626(3) 0.55911(15) 0.0568(7) Uani 1 1 d . . . . .
O28 O 0.3676(3) 0.4694(2) 0.61290(15) 0.0620(8) Uani 1 1 d . . . . .
C2 C 0.3044(3) 0.2566(3) 0.77090(17) 0.0416(8) Uani 1 1 d . . . . .
C5 C 0.2736(3) 0.2398(3) 0.70385(18) 0.0431(9) Uani 1 1 d . . . . .
C6 C -0.0842(3) -0.0346(3) 0.61178(18) 0.0441(9) Uani 1 1 d . . . . .
C8 C 0.0990(3) -0.1675(3) 0.59611(18) 0.0469(9) Uani 1 1 d . . . . .
C9 C -0.1564(3) -0.0065(4) 0.64876(19) 0.0503(10) Uani 1 1 d . . . . .
C12 C 0.3477(3) 0.1709(4) 0.54398(19) 0.0511(10) Uani 1 1 d . . . . .
C16 C -0.0585(4) -0.3295(3) 0.3843(2) 0.0524(10) Uani 1 1 d . . . . .
C19 C 0.2684(3) 0.1716(4) 0.7955(2) 0.0527(10) Uani 1 1 d . . . . .
H19 H 0.224062 0.101466 0.769200 0.063 Uiso 1 1 calc R U . . .
C20 C 0.1436(4) -0.2330(4) 0.6139(2) 0.0531(10) Uani 1 1 d . . . . .
C23 C 0.2950(3) 0.1854(4) 0.8576(2) 0.0569(11) Uani 1 1 d . . . . .
H23 H 0.268346 0.125379 0.873682 0.068 Uiso 1 1 calc R U . . .
C27 C 0.2267(4) -0.1862(4) 0.6620(2) 0.0598(12) Uani 1 1 d . . . . .
H27 H 0.254961 -0.112344 0.683563 0.072 Uiso 1 1 calc R U . . .
C29 C 0.4264(4) 0.1498(5) 0.5093(2) 0.0659(13) Uani 1 1 d . . . . .
C31 C 0.3709(4) 0.3576(4) 0.8096(2) 0.0613(12) Uani 1 1 d . . . . .
H31 H 0.398002 0.417752 0.793593 0.074 Uiso 1 1 calc R U . . .
C32 C -0.2610(4) -0.0807(4) 0.6432(2) 0.0650(12) Uani 1 1 d . . . . .
H32 H -0.287589 -0.150580 0.615385 0.078 Uiso 1 1 calc R U . . .
C35 C 0.3597(4) 0.2858(4) 0.8957(2) 0.0604(12) Uani 1 1 d . . . . .
H35 H 0.377839 0.295911 0.938529 0.072 Uiso 1 1 calc R U . . .
C37 C 0.0098(4) -0.3639(4) 0.3488(2) 0.0670(14) Uani 1 1 d . . . . .
C42 C 0.2690(4) -0.2471(5) 0.6789(3) 0.0726(15) Uani 1 1 d . . . . .
H42 H 0.324161 -0.215552 0.712886 0.087 Uiso 1 1 calc R U . . .
C45 C 0.3982(4) 0.3713(4) 0.8718(2) 0.0739(15) Uani 1 1 d . . . . .
H45 H 0.444142 0.440882 0.898069 0.089 Uiso 1 1 calc R U . . .
C47 C -0.0301(5) -0.4364(5) 0.2894(2) 0.0813(17) Uani 1 1 d . . . . .
H47 H -0.101695 -0.465144 0.272823 0.098 Uiso 1 1 calc R U . . .
C52 C -0.1189(4) 0.0968(5) 0.6881(3) 0.0811(17) Uani 1 1 d . . . . .
H52 H -0.047554 0.148324 0.691780 0.097 Uiso 1 1 calc R U . . .
C53 C -0.3264(4) -0.0530(6) 0.6779(3) 0.0818(17) Uani 1 1 d . . . . .
H53 H -0.397520 -0.104646 0.674896 0.098 Uiso 1 1 calc R U . . .
C54 C 0.1053(5) -0.3397(4) 0.5811(3) 0.0792(16) Uani 1 1 d . . . . .
H54 H 0.048325 -0.372377 0.548044 0.095 Uiso 1 1 calc R U . . .
C58 C 0.2310(5) -0.3516(5) 0.6465(3) 0.0910(19) Uani 1 1 d . . . . .
H58 H 0.259963 -0.392681 0.658183 0.109 Uiso 1 1 calc R U . . .
C59 C 0.3993(5) 0.0486(6) 0.4714(3) 0.0869(18) Uani 1 1 d . . . . .
H59 H 0.331390 -0.009538 0.467749 0.104 Uiso 1 1 calc R U . . .
C60 C -0.1856(5) 0.1242(6) 0.7216(3) 0.106(2) Uani 1 1 d . . . . .
H60 H -0.160767 0.194820 0.748086 0.127 Uiso 1 1 calc R U . . .
C61 C 0.2579(4) 0.3892(4) 0.4827(2) 0.0701(14) Uani 1 1 d . . . . .
C62 C 0.1508(5) -0.3995(5) 0.5967(3) 0.096(2) Uani 1 1 d . . . . .
H62 H 0.126866 -0.471856 0.573377 0.115 Uiso 1 1 calc R U . . .
C64 C 0.3987(4) 0.5217(4) 0.5746(3) 0.0774(16) Uani 1 1 d . . . . .
C65 C 0.5272(5) 0.2324(6) 0.5149(3) 0.092(2) Uani 1 1 d . . . . .
H65 H 0.545868 0.302011 0.540857 0.110 Uiso 1 1 calc R U . . .
C68 C -0.2899(5) 0.0474(6) 0.7164(3) 0.097(2) Uani 1 1 d . . . . .
H68 H -0.335616 0.065661 0.740023 0.117 Uiso 1 1 calc R U . . .
C69 C 0.3500(5) 0.4813(5) 0.5105(3) 0.0882(19) Uani 1 1 d . . . . .
H69 H 0.385813 0.523479 0.484153 0.106 Uiso 1 1 calc R U . . .
C70 C 0.4906(5) 0.6324(5) 0.5952(3) 0.113(3) Uani 1 1 d . . . . .
H70A H 0.516772 0.655229 0.558768 0.170 Uiso 1 1 calc R U . . .
H70B H 0.546346 0.631789 0.620449 0.170 Uiso 1 1 calc R U . . .
H70C H 0.468773 0.682374 0.619728 0.170 Uiso 1 1 calc R U . . .
C72 C 0.1136(5) -0.3247(6) 0.3725(3) 0.117(3) Uani 1 1 d . . . . .
H72 H 0.141497 -0.275310 0.412660 0.140 Uiso 1 1 calc R U . . .
C74 C 0.5736(9) 0.1164(11) 0.4448(5) 0.145(4) Uani 1 1 d . . . . .
H74 H 0.623556 0.104340 0.422306 0.174 Uiso 1 1 calc R U . . .
C75 C 0.2180(6) 0.3677(6) 0.4169(3) 0.109(3) Uani 1 1 d . . . . .
H75A H 0.202665 0.294868 0.393966 0.163 Uiso 1 1 calc R U . . .
H75B H 0.271105 0.419438 0.399067 0.163 Uiso 1 1 calc R U . . .
H75C H 0.153937 0.374614 0.414261 0.163 Uiso 1 1 calc R U . . .
C76 C 0.0331(6) -0.4655(7) 0.2556(3) 0.131(4) Uani 1 1 d . . . . .
H76 H 0.005723 -0.513665 0.215158 0.158 Uiso 1 1 calc R U . . .
C77 C 0.6010(7) 0.2147(9) 0.4830(5) 0.128(3) Uani 1 1 d . . . . .
H77 H 0.670280 0.271351 0.488024 0.154 Uiso 1 1 calc R U . . .
C78 C 0.4748(8) 0.0343(9) 0.4384(4) 0.133(3) Uani 1 1 d . . . . .
H78 H 0.456679 -0.034077 0.410902 0.160 Uiso 1 1 calc R U . . .
C79 C 0.1766(6) -0.3564(9) 0.3386(4) 0.180(6) Uani 1 1 d . . . . .
H79 H 0.247313 -0.330781 0.355703 0.215 Uiso 1 1 calc R U . . .
C80 C 0.1368(6) -0.4259(9) 0.2793(4) 0.198(7) Uani 1 1 d . . . . .
H80 H 0.180852 -0.446283 0.255128 0.238 Uiso 1 1 calc R U . . .
N1 N -0.1905(5) 0.5252(5) 0.8656(3) 0.109(2) Uani 1 1 d . . . . .
C81 C -0.1483(5) 0.4986(5) 0.8951(4) 0.0868(19) Uani 1 1 d . . . . .
C82 C -0.0942(6) 0.4695(7) 0.9332(5) 0.133(3) Uani 1 1 d . . . . .
H82A H -0.106698 0.396407 0.913377 0.200 Uiso 1 1 calc R U . . .
H82B H -0.119168 0.472710 0.973293 0.200 Uiso 1 1 calc R U . . .
H82C H -0.019056 0.519161 0.939468 0.200 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ti1 3.1002(8) 2_677 ?
Ni1 O3 2.070(3) . ?
Ni1 O4 2.048(3) . ?
Ni1 O14 2.078(3) 2_677 ?
Ni1 O16 2.071(3) . ?
Ni1 O22 1.977(3) . ?
Ni1 O24 2.005(3) . ?
Ti1 Ti4 3.3729(10) . ?
Ti1 O2 1.732(3) . ?
Ti1 O3 1.937(3) 2_677 ?
Ti1 O4 2.172(3) 2_677 ?
Ti1 O6 2.023(3) . ?
Ti1 O8 2.003(3) . ?
Ti1 O12 1.961(3) . ?
Ti4 O2 1.907(3) . ?
Ti4 O3 1.792(3) . ?
Ti4 O18 1.921(3) . ?
Ti4 O23 2.099(3) . ?
Ti4 O25 2.039(3) . ?
Ti4 O26 1.967(3) . ?
O4 C28 1.321(5) . ?
O6 C18 1.280(4) . ?
O8 C4 1.275(5) . ?
O12 C14 1.284(5) . ?
O14 C14 1.246(5) . ?
O16 C7 1.260(5) . ?
O18 C7 1.299(5) . ?
O22 C30 1.251(6) . ?
O23 C18 1.255(5) . ?
O24 C11 1.238(5) . ?
O25 C4 1.265(5) . ?
O26 C11 1.284(5) . ?
C1 C4 1.479(6) . ?
C1 C21 1.396(7) . ?
C1 C41 1.387(6) . ?
C3 C7 1.489(6) . ?
C3 C17 1.386(6) . ?
C3 C24 1.381(6) . ?
C10 C18 1.488(6) . ?
C10 C22 1.390(6) . ?
C10 C43 1.376(6) . ?
C11 C15 1.494(5) . ?
C13 C14 1.484(6) . ?
C13 C25 1.396(6) . ?
C13 C38 1.389(6) . ?
C15 C26 1.383(6) . ?
C15 C67 1.360(6) . ?
C17 H17 0.9500 . ?
C17 C39 1.391(6) . ?
C21 H21 0.9500 . ?
C21 C57 1.385(7) . ?
C22 H22 0.9500 . ?
C22 C33 1.383(7) . ?
C24 H24 0.9500 . ?
C24 C51 1.388(7) . ?
C25 H25 0.9500 . ?
C25 C44 1.363(7) . ?
C26 H26 0.9500 . ?
C26 C36 1.385(6) . ?
C28 C34 1.391(6) . ?
C28 C40 1.488(6) . ?
C30 C34 1.420(6) . ?
C30 C55 1.512(6) . ?
C33 H33 0.9500 . ?
C33 C66 1.377(8) . ?
C34 H34 0.9500 . ?
C36 H36 0.9500 . ?
C36 C46 1.370(7) . ?
C38 H38 0.9500 . ?
C38 C49 1.378(7) . ?
C39 H39 0.9500 . ?
C39 C48 1.378(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C50 1.413(8) . ?
C43 H43 0.9500 . ?
C43 C71 1.392(7) . ?
C44 H44 0.9500 . ?
C44 C56 1.394(8) . ?
C46 H46 0.9500 . ?
C46 C73 1.344(8) . ?
C48 H48 0.9500 . ?
C48 C51 1.379(8) . ?
C49 H49 0.9500 . ?
C49 C56 1.381(8) . ?
C50 H50 0.9500 . ?
C50 C63 1.387(9) . ?
C51 H51 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C57 C63 1.363(9) . ?
C63 H63 0.9500 . ?
C66 H66 0.9500 . ?
C66 C71 1.380(8) . ?
C67 H67 0.9500 . ?
C67 C73 1.400(7) . ?
C71 H71 0.9500 . ?
C73 H73 0.9500 . ?
Ni2 Ti3 3.1012(8) 2_556 ?
Ni2 O1 2.076(3) . ?
Ni2 O15 2.078(3) . ?
Ni2 O19 2.059(3) 2_556 ?
Ni2 O21 2.033(3) . ?
Ni2 O27 2.081(3) . ?
Ni2 O28 1.983(3) . ?
Ti2 Ti3 3.3699(10) . ?
Ti2 O1 1.791(3) . ?
Ti2 O5 1.888(2) . ?
Ti2 O7 2.033(3) . ?
Ti2 O9 2.108(3) . ?
Ti2 O11 1.946(3) . ?
Ti2 O20 1.976(3) . ?
Ti3 O1 1.927(3) 2_556 ?
Ti3 O5 1.749(3) . ?
Ti3 O10 1.944(3) . ?
Ti3 O13 2.015(3) . ?
Ti3 O15 2.131(3) 2_556 ?
Ti3 O17 2.024(3) . ?
O7 C6 1.264(5) . ?
O9 C8 1.256(5) . ?
O10 C16 1.294(5) . ?
O11 C12 1.288(5) . ?
O13 C8 1.281(5) . ?
O15 C61 1.314(6) . ?
O17 C6 1.265(5) . ?
O19 C16 1.247(5) . ?
O20 C5 1.279(5) . ?
O21 C5 1.237(5) . ?
O27 C12 1.242(5) . ?
O28 C64 1.247(6) . ?
C2 C5 1.493(5) . ?
C2 C19 1.369(6) . ?
C2 C31 1.383(6) . ?
C6 C9 1.491(6) . ?
C8 C20 1.491(6) . ?
C9 C32 1.388(6) . ?
C9 C52 1.393(7) . ?
C12 C29 1.501(7) . ?
C16 C37 1.470(7) . ?
C19 H19 0.9500 . ?
C19 C23 1.383(6) . ?
C20 C27 1.385(6) . ?
C20 C54 1.385(7) . ?
C23 H23 0.9500 . ?
C23 C35 1.368(6) . ?
C27 H27 0.9500 . ?
C27 C42 1.398(7) . ?
C29 C59 1.382(8) . ?
C29 C65 1.388(8) . ?
C31 H31 0.9500 . ?
C31 C45 1.387(6) . ?
C32 H32 0.9500 . ?
C32 C53 1.381(7) . ?
C35 H35 0.9500 . ?
C35 C45 1.367(7) . ?
C37 C47 1.403(6) . ?
C37 C72 1.381(7) . ?
C42 H42 0.9500 . ?
C42 C58 1.356(8) . ?
C45 H45 0.9500 . ?
C47 H47 0.9500 . ?
C47 C76 1.351(8) . ?
C52 H52 0.9500 . ?
C52 C60 1.381(8) . ?
C53 H53 0.9500 . ?
C53 C68 1.356(9) . ?
C54 H54 0.9500 . ?
C54 C62 1.405(7) . ?
C58 H58 0.9500 . ?
C58 C62 1.384(8) . ?
C59 H59 0.9500 . ?
C59 C78 1.402(9) . ?
C60 H60 0.9500 . ?
C60 C68 1.395(9) . ?
C61 C69 1.381(7) . ?
C61 C75 1.482(7) . ?
C62 H62 0.9500 . ?
C64 C69 1.446(8) . ?
C64 C70 1.503(7) . ?
C65 H65 0.9500 . ?
C65 C77 1.387(10) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C72 H72 0.9500 . ?
C72 C79 1.370(9) . ?
C74 H74 0.9500 . ?
C74 C77 1.352(13) . ?
C74 C78 1.364(13) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76 0.9500 . ?
C76 C80 1.380(9) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.387(9) . ?
C80 H80 0.9500 . ?
N1 C81 1.132(9) . ?
C81 C82 1.403(11) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ni1 Ti1 37.78(8) . 2_677 ?
O3 Ni1 O14 88.67(11) . 2_677 ?
O3 Ni1 O16 87.12(11) . . ?
O4 Ni1 Ti1 44.29(8) . 2_677 ?
O4 Ni1 O3 80.15(11) . . ?
O4 Ni1 O14 89.01(11) . 2_677 ?
O4 Ni1 O16 91.85(12) . . ?
O14 Ni1 Ti1 78.84(8) 2_677 2_677 ?
O16 Ni1 Ti1 98.72(8) . 2_677 ?
O16 Ni1 O14 175.49(12) . 2_677 ?
O22 Ni1 Ti1 135.43(9) . 2_677 ?
O22 Ni1 O3 170.58(11) . . ?
O22 Ni1 O4 91.83(12) . . ?
O22 Ni1 O14 96.19(12) . 2_677 ?
O22 Ni1 O16 88.21(12) . . ?
O22 Ni1 O24 89.13(12) . . ?
O24 Ni1 Ti1 133.60(9) . 2_677 ?
O24 Ni1 O3 99.36(11) . . ?
O24 Ni1 O4 174.09(12) . . ?
O24 Ni1 O14 85.08(12) . 2_677 ?
O24 Ni1 O16 94.01(12) . . ?
Ni1 Ti1 Ti4 152.61(3) 2_677 . ?
O2 Ti1 Ni1 137.78(9) . 2_677 ?
O2 Ti1 Ti4 23.19(9) . . ?
O2 Ti1 O3 97.66(12) . 2_677 ?
O2 Ti1 O4 174.25(12) . 2_677 ?
O2 Ti1 O6 91.84(12) . . ?
O2 Ti1 O8 94.00(12) . . ?
O2 Ti1 O12 99.94(13) . . ?
O3 Ti1 Ni1 40.89(8) 2_677 2_677 ?
O3 Ti1 Ti4 112.64(8) 2_677 . ?
O3 Ti1 O4 80.14(11) 2_677 2_677 ?
O3 Ti1 O6 170.12(12) 2_677 . ?
O3 Ti1 O8 92.13(12) 2_677 . ?
O3 Ti1 O12 88.51(12) 2_677 . ?
O4 Ti1 Ni1 41.19(7) 2_677 2_677 ?
O4 Ti1 Ti4 153.89(8) 2_677 . ?
O6 Ti1 Ni1 129.29(8) . 2_677 ?
O6 Ti1 Ti4 77.23(8) . . ?
O6 Ti1 O4 90.64(11) . 2_677 ?
O8 Ti1 Ni1 95.02(8) . 2_677 ?
O8 Ti1 Ti4 76.18(8) . . ?
O8 Ti1 O4 80.81(11) . 2_677 ?
O8 Ti1 O6 89.88(12) . . ?
O12 Ti1 Ni1 76.31(8) . 2_677 ?
O12 Ti1 Ti4 116.53(9) . . ?
O12 Ti1 O4 85.36(12) . 2_677 ?
O12 Ti1 O6 87.19(12) . . ?
O12 Ti1 O8 165.83(12) . . ?
O2 Ti4 Ti1 20.95(8) . . ?
O2 Ti4 O18 94.44(12) . . ?
O2 Ti4 O23 82.87(11) . . ?
O2 Ti4 O25 88.12(11) . . ?
O2 Ti4 O26 162.91(13) . . ?
O3 Ti4 Ti1 109.63(8) . . ?
O3 Ti4 O2 97.70(12) . . ?
O3 Ti4 O18 93.18(13) . . ?
O3 Ti4 O23 179.31(12) . . ?
O3 Ti4 O25 90.95(13) . . ?
O3 Ti4 O26 97.52(13) . . ?
O18 Ti4 Ti1 110.13(9) . . ?
O18 Ti4 O23 87.15(13) . . ?
O18 Ti4 O25 174.81(13) . . ?
O18 Ti4 O26 92.42(13) . . ?
O23 Ti4 Ti1 70.80(8) . . ?
O25 Ti4 Ti1 71.30(8) . . ?
O25 Ti4 O23 88.69(13) . . ?
O26 Ti4 Ti1 142.98(10) . . ?
O26 Ti4 O23 81.86(12) . . ?
O26 Ti4 O25 83.91(13) . . ?
Ti1 O2 Ti4 135.86(15) . . ?
Ti1 O3 Ni1 101.34(12) 2_677 . ?
Ti4 O3 Ni1 119.52(13) . . ?
Ti4 O3 Ti1 137.44(14) . 2_677 ?
Ni1 O4 Ti1 94.52(11) . 2_677 ?
C28 O4 Ni1 121.6(3) . . ?
C28 O4 Ti1 141.9(3) . 2_677 ?
C18 O6 Ti1 129.6(3) . . ?
C4 O8 Ti1 131.2(3) . . ?
C14 O12 Ti1 133.2(3) . . ?
C14 O14 Ni1 125.1(3) . 2_677 ?
C7 O16 Ni1 129.9(3) . . ?
C7 O18 Ti4 132.7(3) . . ?
C30 O22 Ni1 124.7(3) . . ?
C18 O23 Ti4 136.7(3) . . ?
C11 O24 Ni1 128.9(3) . . ?
C4 O25 Ti4 136.8(3) . . ?
C11 O26 Ti4 137.3(3) . . ?
C21 C1 C4 120.3(4) . . ?
C41 C1 C4 119.1(4) . . ?
C41 C1 C21 120.6(5) . . ?
C17 C3 C7 119.5(4) . . ?
C24 C3 C7 119.6(4) . . ?
C24 C3 C17 120.8(4) . . ?
O8 C4 C1 117.6(4) . . ?
O25 C4 O8 124.0(4) . . ?
O25 C4 C1 118.3(4) . . ?
O16 C7 O18 125.8(4) . . ?
O16 C7 C3 119.7(4) . . ?
O18 C7 C3 114.5(4) . . ?
C22 C10 C18 119.3(4) . . ?
C43 C10 C18 121.3(4) . . ?
C43 C10 C22 119.2(4) . . ?
O24 C11 O26 125.4(4) . . ?
O24 C11 C15 119.2(4) . . ?
O26 C11 C15 115.3(4) . . ?
C25 C13 C14 120.4(4) . . ?
C38 C13 C14 120.6(4) . . ?
C38 C13 C25 118.9(4) . . ?
O12 C14 C13 115.6(4) . . ?
O14 C14 O12 124.5(4) . . ?
O14 C14 C13 119.9(4) . . ?
C26 C15 C11 120.6(4) . . ?
C67 C15 C11 120.8(4) . . ?
C67 C15 C26 118.6(4) . . ?
C3 C17 H17 120.2 . . ?
C3 C17 C39 119.7(4) . . ?
C39 C17 H17 120.2 . . ?
O6 C18 C10 117.4(4) . . ?
O23 C18 O6 124.4(4) . . ?
O23 C18 C10 118.2(3) . . ?
C1 C21 H21 120.0 . . ?
C57 C21 C1 120.1(5) . . ?
C57 C21 H21 120.0 . . ?
C10 C22 H22 119.9 . . ?
C33 C22 C10 120.2(5) . . ?
C33 C22 H22 119.9 . . ?
C3 C24 H24 120.5 . . ?
C3 C24 C51 118.9(5) . . ?
C51 C24 H24 120.5 . . ?
C13 C25 H25 119.4 . . ?
C44 C25 C13 121.1(5) . . ?
C44 C25 H25 119.4 . . ?
C15 C26 H26 119.5 . . ?
C15 C26 C36 121.1(4) . . ?
C36 C26 H26 119.5 . . ?
O4 C28 C34 124.3(4) . . ?
O4 C28 C40 117.2(4) . . ?
C34 C28 C40 118.6(4) . . ?
O22 C30 C34 124.8(4) . . ?
O22 C30 C55 118.5(4) . . ?
C34 C30 C55 116.7(4) . . ?
C22 C33 H33 119.8 . . ?
C66 C33 C22 120.5(5) . . ?
C66 C33 H33 119.8 . . ?
C28 C34 C30 127.5(5) . . ?
C28 C34 H34 116.3 . . ?
C30 C34 H34 116.3 . . ?
C26 C36 H36 120.2 . . ?
C46 C36 C26 119.6(5) . . ?
C46 C36 H36 120.2 . . ?
C13 C38 H38 120.0 . . ?
C49 C38 C13 120.0(5) . . ?
C49 C38 H38 120.0 . . ?
C17 C39 H39 120.2 . . ?
C48 C39 C17 119.6(5) . . ?
C48 C39 H39 120.2 . . ?
C28 C40 H40A 109.5 . . ?
C28 C40 H40B 109.5 . . ?
C28 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1 C41 H41 120.8 . . ?
C1 C41 C50 118.5(6) . . ?
C50 C41 H41 120.8 . . ?
C10 C43 H43 119.8 . . ?
C10 C43 C71 120.4(5) . . ?
C71 C43 H43 119.8 . . ?
C25 C44 H44 120.2 . . ?
C25 C44 C56 119.6(5) . . ?
C56 C44 H44 120.2 . . ?
C36 C46 H46 120.2 . . ?
C73 C46 C36 119.7(5) . . ?
C73 C46 H46 120.2 . . ?
C39 C48 H48 119.8 . . ?
C39 C48 C51 120.3(5) . . ?
C51 C48 H48 119.8 . . ?
C38 C49 H49 119.7 . . ?
C38 C49 C56 120.6(5) . . ?
C56 C49 H49 119.7 . . ?
C41 C50 H50 120.3 . . ?
C63 C50 C41 119.5(6) . . ?
C63 C50 H50 120.3 . . ?
C24 C51 H51 119.7 . . ?
C48 C51 C24 120.6(5) . . ?
C48 C51 H51 119.7 . . ?
C30 C55 H55A 109.5 . . ?
C30 C55 H55B 109.5 . . ?
C30 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C44 C56 H56 120.1 . . ?
C49 C56 C44 119.7(5) . . ?
C49 C56 H56 120.1 . . ?
C21 C57 H57 120.2 . . ?
C63 C57 C21 119.6(6) . . ?
C63 C57 H57 120.2 . . ?
C50 C63 H63 119.2 . . ?
C57 C63 C50 121.6(6) . . ?
C57 C63 H63 119.2 . . ?
C33 C66 H66 120.2 . . ?
C33 C66 C71 119.6(5) . . ?
C71 C66 H66 120.2 . . ?
C15 C67 H67 120.1 . . ?
C15 C67 C73 119.9(5) . . ?
C73 C67 H67 120.1 . . ?
C43 C71 H71 119.9 . . ?
C66 C71 C43 120.1(6) . . ?
C66 C71 H71 119.9 . . ?
C46 C73 C67 121.2(5) . . ?
C46 C73 H73 119.4 . . ?
C67 C73 H73 119.4 . . ?
O1 Ni2 Ti3 37.50(7) . 2_556 ?
O1 Ni2 O15 78.45(11) . . ?
O1 Ni2 O27 88.02(11) . . ?
O15 Ni2 Ti3 43.21(8) . 2_556 ?
O15 Ni2 O27 92.34(12) . . ?
O19 Ni2 Ti3 78.74(8) 2_556 2_556 ?
O19 Ni2 O1 89.19(11) 2_556 . ?
O19 Ni2 O15 89.35(12) 2_556 . ?
O19 Ni2 O27 176.39(13) 2_556 . ?
O21 Ni2 Ti3 134.75(9) . 2_556 ?
O21 Ni2 O1 100.49(11) . . ?
O21 Ni2 O15 176.22(13) . . ?
O21 Ni2 O19 87.00(12) . 2_556 ?
O21 Ni2 O27 91.24(12) . . ?
O27 Ni2 Ti3 100.35(9) . 2_556 ?
O28 Ni2 Ti3 132.36(9) . 2_556 ?
O28 Ni2 O1 168.97(12) . . ?
O28 Ni2 O15 90.64(12) . . ?
O28 Ni2 O19 92.34(13) . 2_556 ?
O28 Ni2 O21 90.50(12) . . ?
O28 Ni2 O27 90.84(14) . . ?
O1 Ti2 Ti3 107.98(8) . . ?
O1 Ti2 O5 96.33(11) . . ?
O1 Ti2 O7 90.61(12) . . ?
O1 Ti2 O9 179.48(13) . . ?
O1 Ti2 O11 92.49(13) . . ?
O1 Ti2 O20 96.92(12) . . ?
O5 Ti2 Ti3 21.20(8) . . ?
O5 Ti2 O7 88.66(11) . . ?
O5 Ti2 O9 83.89(11) . . ?
O5 Ti2 O11 95.74(12) . . ?
O5 Ti2 O20 164.68(12) . . ?
O7 Ti2 Ti3 71.35(8) . . ?
O7 Ti2 O9 88.92(12) . . ?
O9 Ti2 Ti3 72.08(7) . . ?
O11 Ti2 Ti3 112.11(9) . . ?
O11 Ti2 O7 174.30(12) . . ?
O11 Ti2 O9 87.95(12) . . ?
O11 Ti2 O20 91.33(12) . . ?
O20 Ti2 Ti3 144.34(9) . . ?
O20 Ti2 O7 83.55(12) . . ?
O20 Ti2 O9 82.80(11) . . ?
Ni2 Ti3 Ti2 154.73(3) 2_556 . ?
O1 Ti3 Ni2 40.99(8) 2_556 2_556 ?
O1 Ti3 Ti2 114.23(8) 2_556 . ?
O1 Ti3 O10 89.01(12) 2_556 . ?
O1 Ti3 O13 169.85(12) 2_556 . ?
O1 Ti3 O15 80.52(11) 2_556 2_556 ?
O1 Ti3 O17 92.55(12) 2_556 . ?
O5 Ti3 Ni2 138.75(9) . 2_556 ?
O5 Ti3 Ti2 22.98(8) . . ?
O5 Ti3 O1 98.95(12) . 2_556 ?
O5 Ti3 O10 98.39(13) . . ?
O5 Ti3 O13 90.60(12) . . ?
O5 Ti3 O15 175.18(13) . 2_556 ?
O5 Ti3 O17 93.39(12) . . ?
O10 Ti3 Ni2 76.24(8) . 2_556 ?
O10 Ti3 Ti2 114.30(9) . . ?
O10 Ti3 O13 86.19(12) . . ?
O10 Ti3 O15 86.40(13) . 2_556 ?
O10 Ti3 O17 167.73(13) . . ?
O13 Ti3 Ni2 128.95(9) . 2_556 ?
O13 Ti3 Ti2 75.92(8) . . ?
O13 Ti3 O15 90.26(11) . 2_556 ?
O13 Ti3 O17 90.29(12) . . ?
O15 Ti3 Ni2 41.89(7) 2_556 2_556 ?
O15 Ti3 Ti2 153.71(8) 2_556 . ?
O17 Ti3 Ni2 97.09(8) . 2_556 ?
O17 Ti3 Ti2 76.05(8) . . ?
O17 Ti3 O15 81.87(12) . 2_556 ?
Ti2 O1 Ni2 119.43(13) . . ?
Ti2 O1 Ti3 137.16(14) . 2_556 ?
Ti3 O1 Ni2 101.51(12) 2_556 . ?
Ti3 O5 Ti2 135.82(16) . . ?
C6 O7 Ti2 135.8(3) . . ?
C8 O9 Ti2 133.5(2) . . ?
C16 O10 Ti3 134.4(3) . . ?
C12 O11 Ti2 134.3(3) . . ?
C8 O13 Ti3 130.1(3) . . ?
Ni2 O15 Ti3 94.91(12) . 2_556 ?
C61 O15 Ni2 122.4(3) . . ?
C61 O15 Ti3 142.1(3) . 2_556 ?
C6 O17 Ti3 130.2(3) . . ?
C16 O19 Ni2 126.5(3) . 2_556 ?
C5 O20 Ti2 140.1(3) . . ?
C5 O21 Ni2 127.3(3) . . ?
C12 O27 Ni2 131.2(3) . . ?
C64 O28 Ni2 127.9(3) . . ?
C19 C2 C5 120.6(4) . . ?
C19 C2 C31 118.3(4) . . ?
C31 C2 C5 121.1(4) . . ?
O20 C5 C2 115.6(4) . . ?
O21 C5 O20 124.7(4) . . ?
O21 C5 C2 119.7(3) . . ?
O7 C6 O17 124.6(4) . . ?
O7 C6 C9 117.4(4) . . ?
O17 C6 C9 118.0(4) . . ?
O9 C8 O13 124.3(4) . . ?
O9 C8 C20 118.8(4) . . ?
O13 C8 C20 116.9(4) . . ?
C32 C9 C6 121.0(4) . . ?
C32 C9 C52 119.6(4) . . ?
C52 C9 C6 119.4(4) . . ?
O11 C12 C29 114.5(4) . . ?
O27 C12 O11 125.6(4) . . ?
O27 C12 C29 120.0(4) . . ?
O10 C16 C37 115.3(4) . . ?
O19 C16 O10 123.7(4) . . ?
O19 C16 C37 121.0(4) . . ?
C2 C19 H19 119.2 . . ?
C2 C19 C23 121.5(4) . . ?
C23 C19 H19 119.2 . . ?
C27 C20 C8 120.0(4) . . ?
C54 C20 C8 120.3(4) . . ?
C54 C20 C27 119.6(4) . . ?
C19 C23 H23 120.1 . . ?
C35 C23 C19 119.9(5) . . ?
C35 C23 H23 120.1 . . ?
C20 C27 H27 119.8 . . ?
C20 C27 C42 120.3(5) . . ?
C42 C27 H27 119.8 . . ?
C59 C29 C12 120.5(5) . . ?
C59 C29 C65 119.5(6) . . ?
C65 C29 C12 120.0(5) . . ?
C2 C31 H31 119.9 . . ?
C2 C31 C45 120.1(5) . . ?
C45 C31 H31 119.9 . . ?
C9 C32 H32 120.0 . . ?
C53 C32 C9 120.0(5) . . ?
C53 C32 H32 120.0 . . ?
C23 C35 H35 120.3 . . ?
C45 C35 C23 119.4(4) . . ?
C45 C35 H35 120.3 . . ?
C47 C37 C16 119.9(4) . . ?
C72 C37 C16 121.1(4) . . ?
C72 C37 C47 119.0(5) . . ?
C27 C42 H42 120.2 . . ?
C58 C42 C27 119.7(5) . . ?
C58 C42 H42 120.2 . . ?
C31 C45 H45 119.6 . . ?
C35 C45 C31 120.8(5) . . ?
C35 C45 H45 119.6 . . ?
C37 C47 H47 119.9 . . ?
C76 C47 C37 120.2(5) . . ?
C76 C47 H47 119.9 . . ?
C9 C52 H52 120.1 . . ?
C60 C52 C9 119.8(6) . . ?
C60 C52 H52 120.1 . . ?
C32 C53 H53 119.8 . . ?
C68 C53 C32 120.4(6) . . ?
C68 C53 H53 119.8 . . ?
C20 C54 H54 120.1 . . ?
C20 C54 C62 119.8(5) . . ?
C62 C54 H54 120.1 . . ?
C42 C58 H58 119.3 . . ?
C42 C58 C62 121.3(5) . . ?
C62 C58 H58 119.3 . . ?
C29 C59 H59 120.9 . . ?
C29 C59 C78 118.2(7) . . ?
C78 C59 H59 120.9 . . ?
C52 C60 H60 120.2 . . ?
C52 C60 C68 119.5(6) . . ?
C68 C60 H60 120.2 . . ?
O15 C61 C69 123.9(5) . . ?
O15 C61 C75 117.1(4) . . ?
C69 C61 C75 118.9(5) . . ?
C54 C62 H62 120.4 . . ?
C58 C62 C54 119.2(6) . . ?
C58 C62 H62 120.4 . . ?
O28 C64 C69 123.1(5) . . ?
O28 C64 C70 119.4(5) . . ?
C69 C64 C70 117.5(5) . . ?
C29 C65 H65 119.6 . . ?
C77 C65 C29 120.9(8) . . ?
C77 C65 H65 119.6 . . ?
C53 C68 C60 120.6(6) . . ?
C53 C68 H68 119.7 . . ?
C60 C68 H68 119.7 . . ?
C61 C69 C64 128.1(5) . . ?
C61 C69 H69 115.9 . . ?
C64 C69 H69 115.9 . . ?
C64 C70 H70A 109.5 . . ?
C64 C70 H70B 109.5 . . ?
C64 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C37 C72 H72 119.7 . . ?
C79 C72 C37 120.5(5) . . ?
C79 C72 H72 119.7 . . ?
C77 C74 H74 119.8 . . ?
C77 C74 C78 120.5(8) . . ?
C78 C74 H74 119.8 . . ?
C61 C75 H75A 109.5 . . ?
C61 C75 H75B 109.5 . . ?
C61 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C47 C76 H76 119.6 . . ?
C47 C76 C80 120.7(6) . . ?
C80 C76 H76 119.6 . . ?
C65 C77 H77 120.2 . . ?
C74 C77 C65 119.5(9) . . ?
C74 C77 H77 120.2 . . ?
C59 C78 H78 119.3 . . ?
C74 C78 C59 121.4(9) . . ?
C74 C78 H78 119.3 . . ?
C72 C79 H79 120.1 . . ?
C72 C79 C80 119.9(6) . . ?
C80 C79 H79 120.1 . . ?
C76 C80 C79 119.7(6) . . ?
C76 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
N1 C81 C82 177.8(9) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 Ti1 O2 Ti4 141.52(15) 2_677 . . . ?
Ni1 O4 C28 C34 -13.9(6) . . . . ?
Ni1 O4 C28 C40 166.8(3) . . . . ?
Ni1 O14 C14 O12 15.7(6) 2_677 . . . ?
Ni1 O14 C14 C13 -163.4(3) 2_677 . . . ?
Ni1 O16 C7 O18 -14.2(6) . . . . ?
Ni1 O16 C7 C3 165.4(3) . . . . ?
Ni1 O22 C30 C34 18.0(7) . . . . ?
Ni1 O22 C30 C55 -162.0(4) . . . . ?
Ni1 O24 C11 O26 10.7(7) . . . . ?
Ni1 O24 C11 C15 -168.2(3) . . . . ?
Ti1 Ti4 O3 Ni1 -168.89(11) . . . . ?
Ti1 Ti4 O3 Ti1 -7.0(3) . . . 2_677 ?
Ti1 O4 C28 C34 -173.2(3) 2_677 . . . ?
Ti1 O4 C28 C40 7.4(7) 2_677 . . . ?
Ti1 O6 C18 O23 14.3(6) . . . . ?
Ti1 O6 C18 C10 -166.6(3) . . . . ?
Ti1 O8 C4 O25 -4.4(6) . . . . ?
Ti1 O8 C4 C1 178.1(3) . . . . ?
Ti1 O12 C14 O14 -19.7(7) . . . . ?
Ti1 O12 C14 C13 159.4(3) . . . . ?
Ti4 O18 C7 O16 23.5(6) . . . . ?
Ti4 O18 C7 C3 -156.1(3) . . . . ?
Ti4 O23 C18 O6 -5.3(7) . . . . ?
Ti4 O23 C18 C10 175.7(3) . . . . ?
Ti4 O25 C4 O8 10.4(7) . . . . ?
Ti4 O25 C4 C1 -172.1(3) . . . . ?
Ti4 O26 C11 O24 -3.7(7) . . . . ?
Ti4 O26 C11 C15 175.2(3) . . . . ?
O2 Ti4 O3 Ni1 -151.12(15) . . . . ?
O2 Ti4 O3 Ti1 10.8(2) . . . 2_677 ?
O3 Ti1 O2 Ti4 132.2(2) 2_677 . . . ?
O4 C28 C34 C30 -0.4(8) . . . . ?
O6 Ti1 O2 Ti4 -50.5(2) . . . . ?
O8 Ti1 O2 Ti4 39.5(2) . . . . ?
O12 Ti1 O2 Ti4 -137.9(2) . . . . ?
O18 Ti4 O3 Ni1 -56.20(16) . . . . ?
O18 Ti4 O3 Ti1 105.7(2) . . . 2_677 ?
O22 C30 C34 C28 -1.2(8) . . . . ?
O24 C11 C15 C26 -172.2(4) . . . . ?
O24 C11 C15 C67 8.2(7) . . . . ?
O25 Ti4 O3 Ni1 120.65(15) . . . . ?
O25 Ti4 O3 Ti1 -77.4(2) . . . 2_677 ?
O26 Ti4 O3 Ni1 36.67(18) . . . . ?
O26 Ti4 O3 Ti1 -161.4(2) . . . 2_677 ?
O26 C11 C15 C26 8.8(6) . . . . ?
O26 C11 C15 C67 -170.8(5) . . . . ?
C1 C21 C57 C63 3.4(8) . . . . ?
C1 C41 C50 C63 3.4(8) . . . . ?
C3 C17 C39 C48 1.8(7) . . . . ?
C3 C24 C51 C48 0.6(8) . . . . ?
C4 C1 C21 C57 176.1(4) . . . . ?
C4 C1 C41 C50 -179.5(4) . . . . ?
C7 C3 C17 C39 -177.0(4) . . . . ?
C7 C3 C24 C51 175.8(4) . . . . ?
C10 C22 C33 C66 -2.2(7) . . . . ?
C10 C43 C71 C66 -1.2(10) . . . . ?
C11 C15 C26 C36 -179.9(4) . . . . ?
C11 C15 C67 C73 -179.5(6) . . . . ?
C13 C25 C44 C56 0.5(9) . . . . ?
C13 C38 C49 C56 0.0(9) . . . . ?
C14 C13 C25 C44 -178.1(5) . . . . ?
C14 C13 C38 C49 177.8(5) . . . . ?
C15 C26 C36 C46 -0.2(7) . . . . ?
C15 C67 C73 C46 -1.2(12) . . . . ?
C17 C3 C7 O16 19.2(6) . . . . ?
C17 C3 C7 O18 -161.2(4) . . . . ?
C17 C3 C24 C51 -0.9(7) . . . . ?
C17 C39 C48 C51 -2.1(8) . . . . ?
C18 C10 C22 C33 176.4(4) . . . . ?
C18 C10 C43 C71 -174.7(5) . . . . ?
C21 C1 C4 O8 14.1(6) . . . . ?
C21 C1 C4 O25 -163.6(4) . . . . ?
C21 C1 C41 C50 0.0(7) . . . . ?
C21 C57 C63 C50 0.1(9) . . . . ?
C22 C10 C18 O6 174.6(4) . . . . ?
C22 C10 C18 O23 -6.2(6) . . . . ?
C22 C10 C43 C71 0.4(8) . . . . ?
C22 C33 C66 C71 1.4(9) . . . . ?
C24 C3 C7 O16 -157.6(4) . . . . ?
C24 C3 C7 O18 22.0(6) . . . . ?
C24 C3 C17 C39 -0.2(7) . . . . ?
C25 C13 C14 O12 1.4(6) . . . . ?
C25 C13 C14 O14 -179.4(4) . . . . ?
C25 C13 C38 C49 -0.3(8) . . . . ?
C25 C44 C56 C49 -0.7(10) . . . . ?
C26 C15 C67 C73 0.9(9) . . . . ?
C26 C36 C46 C73 -0.1(9) . . . . ?
C33 C66 C71 C43 0.3(10) . . . . ?
C36 C46 C73 C67 0.8(11) . . . . ?
C38 C13 C14 O12 -176.6(4) . . . . ?
C38 C13 C14 O14 2.6(7) . . . . ?
C38 C13 C25 C44 0.0(8) . . . . ?
C38 C49 C56 C44 0.5(10) . . . . ?
C39 C48 C51 C24 1.0(8) . . . . ?
C40 C28 C34 C30 178.9(5) . . . . ?
C41 C1 C4 O8 -166.4(4) . . . . ?
C41 C1 C4 O25 15.9(6) . . . . ?
C41 C1 C21 C57 -3.4(7) . . . . ?
C41 C50 C63 C57 -3.5(9) . . . . ?
C43 C10 C18 O6 -10.3(6) . . . . ?
C43 C10 C18 O23 168.8(4) . . . . ?
C43 C10 C22 C33 1.3(7) . . . . ?
C55 C30 C34 C28 178.7(5) . . . . ?
C67 C15 C26 C36 -0.2(7) . . . . ?
Ni2 Ti3 O5 Ti2 145.48(13) 2_556 . . . ?
Ni2 O15 C61 C69 -15.7(8) . . . . ?
Ni2 O15 C61 C75 167.1(5) . . . . ?
Ni2 O19 C16 O10 6.4(6) 2_556 . . . ?
Ni2 O19 C16 C37 -174.8(3) 2_556 . . . ?
Ni2 O21 C5 O20 9.2(6) . . . . ?
Ni2 O21 C5 C2 -171.2(3) . . . . ?
Ni2 O27 C12 O11 -8.1(6) . . . . ?
Ni2 O27 C12 C29 171.9(3) . . . . ?
Ni2 O28 C64 C69 5.6(9) . . . . ?
Ni2 O28 C64 C70 -174.9(5) . . . . ?
Ti2 O7 C6 O17 20.3(6) . . . . ?
Ti2 O7 C6 C9 -160.5(3) . . . . ?
Ti2 O9 C8 O13 -16.1(7) . . . . ?
Ti2 O9 C8 C20 163.8(3) . . . . ?
Ti2 O11 C12 O27 10.2(6) . . . . ?
Ti2 O11 C12 C29 -169.7(3) . . . . ?
Ti2 O20 C5 O21 -4.5(7) . . . . ?
Ti2 O20 C5 C2 175.9(3) . . . . ?
Ti3 Ti2 O1 Ni2 -171.09(11) . . . . ?
Ti3 Ti2 O1 Ti3 -10.1(3) . . . 2_556 ?
Ti3 O10 C16 O19 -9.0(7) . . . . ?
Ti3 O10 C16 C37 172.1(3) . . . . ?
Ti3 O13 C8 O9 28.2(6) . . . . ?
Ti3 O13 C8 C20 -151.6(3) . . . . ?
Ti3 O15 C61 C69 176.1(4) 2_556 . . . ?
Ti3 O15 C61 C75 -1.2(9) 2_556 . . . ?
Ti3 O17 C6 O7 -8.5(6) . . . . ?
Ti3 O17 C6 C9 172.3(3) . . . . ?
O1 Ti2 O5 Ti3 -125.0(2) . . . . ?
O1 Ti3 O5 Ti2 133.8(2) 2_556 . . . ?
O5 Ti2 O1 Ni2 -152.94(15) . . . . ?
O5 Ti2 O1 Ti3 8.0(2) . . . 2_556 ?
O7 Ti2 O1 Ni2 118.35(16) . . . . ?
O7 Ti2 O1 Ti3 -80.7(2) . . . 2_556 ?
O7 Ti2 O5 Ti3 -34.5(2) . . . . ?
O7 C6 C9 C32 -166.3(4) . . . . ?
O7 C6 C9 C52 15.7(6) . . . . ?
O9 Ti2 O5 Ti3 54.6(2) . . . . ?
O9 C8 C20 C27 17.2(7) . . . . ?
O9 C8 C20 C54 -160.2(5) . . . . ?
O10 Ti3 O5 Ti2 -135.9(2) . . . . ?
O10 C16 C37 C47 -179.0(5) . . . . ?
O10 C16 C37 C72 -0.1(9) . . . . ?
O11 Ti2 O1 Ni2 -56.87(16) . . . . ?
O11 Ti2 O1 Ti3 104.1(2) . . . 2_556 ?
O11 Ti2 O5 Ti3 141.9(2) . . . . ?
O11 C12 C29 C59 25.9(6) . . . . ?
O11 C12 C29 C65 -154.5(4) . . . . ?
O13 Ti3 O5 Ti2 -49.6(2) . . . . ?
O13 C8 C20 C27 -163.0(4) . . . . ?
O13 C8 C20 C54 19.6(7) . . . . ?
O15 C61 C69 C64 -2.0(11) . . . . ?
O17 Ti3 O5 Ti2 40.7(2) . . . . ?
O17 C6 C9 C32 13.0(6) . . . . ?
O17 C6 C9 C52 -165.0(5) . . . . ?
O19 C16 C37 C47 2.0(8) . . . . ?
O19 C16 C37 C72 -179.0(6) . . . . ?
O20 Ti2 O1 Ni2 34.77(17) . . . . ?
O20 Ti2 O1 Ti3 -164.3(2) . . . 2_556 ?
O20 Ti2 O5 Ti3 24.8(6) . . . . ?
O27 C12 C29 C59 -154.0(5) . . . . ?
O27 C12 C29 C65 25.5(7) . . . . ?
O28 C64 C69 C61 8.4(12) . . . . ?
C2 C19 C23 C35 -0.8(7) . . . . ?
C2 C31 C45 C35 -0.2(9) . . . . ?
C5 C2 C19 C23 -179.2(4) . . . . ?
C5 C2 C31 C45 179.8(5) . . . . ?
C6 C9 C32 C53 179.9(5) . . . . ?
C6 C9 C52 C60 178.8(6) . . . . ?
C8 C20 C27 C42 -179.9(4) . . . . ?
C8 C20 C54 C62 177.4(5) . . . . ?
C9 C32 C53 C68 1.8(9) . . . . ?
C9 C52 C60 C68 0.9(11) . . . . ?
C12 C29 C59 C78 177.8(5) . . . . ?
C12 C29 C65 C77 -179.7(6) . . . . ?
C16 C37 C47 C76 177.7(7) . . . . ?
C16 C37 C72 C79 -179.2(9) . . . . ?
C19 C2 C5 O20 -3.7(6) . . . . ?
C19 C2 C5 O21 176.6(4) . . . . ?
C19 C2 C31 C45 -1.1(7) . . . . ?
C19 C23 C35 C45 -0.6(7) . . . . ?
C20 C27 C42 C58 2.4(8) . . . . ?
C20 C54 C62 C58 2.5(11) . . . . ?
C23 C35 C45 C31 1.1(8) . . . . ?
C27 C20 C54 C62 0.0(9) . . . . ?
C27 C42 C58 C62 0.1(10) . . . . ?
C29 C59 C78 C74 2.3(11) . . . . ?
C29 C65 C77 C74 1.7(12) . . . . ?
C31 C2 C5 O20 175.4(4) . . . . ?
C31 C2 C5 O21 -4.2(6) . . . . ?
C31 C2 C19 C23 1.6(7) . . . . ?
C32 C9 C52 C60 0.7(9) . . . . ?
C32 C53 C68 C60 -0.2(11) . . . . ?
C37 C47 C76 C80 1.1(15) . . . . ?
C37 C72 C79 C80 1.9(18) . . . . ?
C42 C58 C62 C54 -2.6(11) . . . . ?
C47 C37 C72 C79 -0.2(14) . . . . ?
C47 C76 C80 C79 1(2) . . . . ?
C52 C9 C32 C53 -2.1(8) . . . . ?
C52 C60 C68 C53 -1.2(12) . . . . ?
C54 C20 C27 C42 -2.5(8) . . . . ?
C59 C29 C65 C77 -0.2(9) . . . . ?
C65 C29 C59 C78 -1.8(8) . . . . ?
C70 C64 C69 C61 -171.1(7) . . . . ?
C72 C37 C47 C76 -1.3(11) . . . . ?
C72 C79 C80 C76 -2(2) . . . . ?
C75 C61 C69 C64 175.2(7) . . . . ?
C77 C74 C78 C59 -0.8(14) . . . . ?
C78 C74 C77 C65 -1.2(14) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2052630'
loop_
_audit_author_name
_audit_author_address
'Chao Wang'
;Qilu University of Technology
China
;
_audit_update_record             
;
2020-12-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C136 H114 N2 Ni4 O50 Ti8, C80 H64 Ni2 O28 Ti4, 5(C2 H3 N)'
_chemical_formula_sum            'C226 H193 N7 Ni6 O78 Ti12'
_chemical_formula_weight         5181.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c n h  o ni'
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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.2237(2)
_cell_length_b                   15.5692(2)
_cell_length_c                   30.2206(4)
_cell_angle_alpha                78.5920(10)
_cell_angle_beta                 79.3250(10)
_cell_angle_gamma                71.8550(10)
_cell_volume                     5744.40(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    38411
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8940
_cell_measurement_theta_min      3.0050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2654
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            66541
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.200
_diffrn_reflns_theta_min         3.010
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  -7.00   0.50    2.00    --  -43.30 106.00 -85.00  132
  2  ω    -51.00 -10.00   0.50    2.00    --  -43.30 125.00   0.00   82
  3  ω    -54.00 -28.00   0.50    2.50    --  -90.25 106.00 -85.00   52
  4  ω    -53.00 -27.00   0.50    2.50    --  -90.25 125.00 -30.00   52
  5  ω    -65.00  24.00   0.50    2.00    --  -43.30  57.00 -60.00  178
  6  ω    -63.00  30.00   0.50    2.00    --  -43.30  37.00  60.00  186
  7  ω     16.00  87.00   0.50    2.00    --   43.30-106.00 175.00  142
  8  ω     61.00 112.00   0.50    2.50    --  109.88-106.00 175.00  102
  9  ω     87.00 137.00   0.50    2.50    --  109.88 -77.00 120.00  100
 10  ω    107.00 134.00   0.50    2.50    --  109.88 -30.00   0.00   54
 11  ω    137.00 167.00   0.50    2.50    --  109.88  30.00 -30.00   60
 12  ω    102.00 145.00   0.50    2.50    --  109.88 106.00 -85.00   86
 13  ω     99.00 174.00   0.50    2.50    --  109.88  45.00-120.00  150
 14  ω     86.00 120.00   0.50    2.50    --  109.88  30.00 -30.00   68
 15  ω     74.00 132.00   0.50    2.50    --  109.88 -45.00 -90.00  116
 16  ω     76.00 128.00   0.50    2.50    --  109.88  15.00-120.00  104
 17  ω     69.00 107.00   0.50    2.50    --  109.88 -94.00-150.00   76
 18  ω     41.00  66.00   0.50    2.50    --  109.88 -45.00 -90.00   50
 19  ω     36.00 108.00   0.50    2.50    --  109.88 -94.00 -90.00  144
 20  ω     62.00  88.00   0.50    2.50    --  109.88 -94.00   0.00   52
 21  ω     62.00 108.00   0.50    2.50    --  109.88 -94.00  30.00   92
 22  ω     55.00 108.00   0.50    2.50    --  109.88 -94.00 -30.00  106
 23  ω     31.00 128.00   0.50    2.50    --  109.88 -30.00 120.00  194
 24  ω     43.00  70.00   0.50    2.50    --  109.88 -77.00 120.00   54
 25  ω     37.00  94.00   0.50    2.50    --  109.88 -94.00 120.00  114
 26  ω     32.00 101.00   0.50    2.50    --  109.88 -30.00   0.00  138
 27  ω     34.00 132.00   0.50    2.50    --  109.88 -45.00-120.00  196
 28  ω     36.00  86.00   0.50    2.50    --  109.88 -94.00  60.00  100
 29  ω   -111.00 -80.00   0.50    2.00    --  -43.30-125.00-120.00   62
 30  ω   -106.00 -71.00   0.50    2.00    --  -43.30-125.00-150.00   70
 31  ω   -124.00 -99.00   0.50    2.50    --  -90.25 -94.00 -60.00   50
 32  ω   -156.00-127.00   0.50    2.50    --  -90.25 -94.00 -60.00   58
 33  ω   -160.00-114.00   0.50    2.50    --  -90.25 -30.00 -60.00   92
 34  ω   -103.00 -69.00   0.50    2.50    --  -90.25 -30.00 -60.00   68
 35  ω   -131.00-105.00   0.50    2.50    --  -90.25 -94.00  30.00   52
 36  ω   -111.00 -20.00   0.50    2.00    --  -43.30 -57.00 150.00  182
 37  ω   -119.00 -94.00   0.50    2.50    --  -90.25-106.00 175.00   50
 38  ω   -163.00-129.00   0.50    2.50    --  -90.25 -45.00  60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0758190000
_diffrn_orient_matrix_UB_12      0.0187945000
_diffrn_orient_matrix_UB_13      -0.0360465000
_diffrn_orient_matrix_UB_21      0.0798515000
_diffrn_orient_matrix_UB_22      0.0390428000
_diffrn_orient_matrix_UB_23      -0.0358421000
_diffrn_orient_matrix_UB_31      0.0563441000
_diffrn_orient_matrix_UB_32      -0.0959927000
_diffrn_orient_matrix_UB_33      -0.0129988000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21251
_reflns_number_total             23107
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1505
_refine_ls_number_reflns         23107
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.067
_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)+(0.0672P)²+7.2160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1401
_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(N4) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 N4, C113, C114
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: N4(0.5) C113(0.5) C114(0.5) H11D(0.5) H11E(0.5) H11F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C18(H18), C29(H29), C30(H30), C33(H33), C34(H34), C36(H36),
 C38(H38), C40(H40), C41(H41), C46(H46), C47(H47), C50(H50), C53(H53), C54(H54),
  C56(H56), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64),
 C65(H65), C67(H67), C68(H68), C69(H69), C71(H71), C73(H73), C74(H74), C79(H79),
  C81(H81), C83(H83), C86(H86), C87(H87), C88(H88), C90(H90), C92(H92),
 C98(H98), C99(H99), C101(H101), C102(H102), C105(H105), C35(H35), C39(H39),
 C42(H42), C49(H49), C52(H52), C57(H57), C66(H66), C72(H72), C75(H75), C76(H76),
  C77(H77), C80(H80), C84(H84), C89(H89), C91(H91), C93(H93), C94(H94),
 C95(H95), C97(H97), C100(H100), C103(H103), C104(H104), C106(H106), C108(H108),
  C109(H109), C112(H112)
5.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C43(H43A,H43B,H43C), C55(H55A,H55B,H55C), C82(H82A,H82B,
 H82C), C107(H10A,H10B,H10C), C70(H70A,H70B,H70C), C85(H85A,H85B,H85C),
 C96(H96A,H96B,H96C), C111(H11A,H11B,H11C), C114(H11D,H11E,H11F)
;
_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
Ni1 Ni 0.27264(4) 0.33738(4) 0.76703(2) 0.04236(13) Uani 1 1 d . . . . .
Ni3 Ni -0.15305(4) 0.58411(3) 0.88404(2) 0.03313(11) Uani 1 1 d . . . . .
Ti2 Ti 0.06738(4) 0.52908(3) 0.91414(2) 0.03091(11) Uani 1 1 d . . . . .
Ti3 Ti 0.18489(4) 0.46124(3) 1.01175(2) 0.03251(11) Uani 1 1 d . . . . .
Ti4 Ti 0.04574(4) 0.50349(3) 0.79999(2) 0.03246(11) Uani 1 1 d . . . . .
Ti5 Ti 0.28782(4) 0.46330(3) 0.83249(2) 0.03403(11) Uani 1 1 d . . . . .
O1 O 0.18773(16) 0.43570(13) 0.80601(7) 0.0357(4) Uani 1 1 d . . . . .
O2 O 0.00377(15) 0.52239(12) 0.85646(6) 0.0318(4) Uani 1 1 d . . . . .
O3 O 0.03753(16) 0.66298(13) 0.89390(7) 0.0368(4) Uani 1 1 d . . . . .
O4 O 0.07920(15) 0.45516(13) 1.05885(6) 0.0336(4) Uani 1 1 d . . . . .
O5 O 0.20506(15) 0.51095(13) 0.87822(7) 0.0345(4) Uani 1 1 d . . . . .
O6 O 0.18730(16) 0.53763(13) 1.10692(7) 0.0365(4) Uani 1 1 d . . . . .
O7 O 0.17872(16) 0.34596(13) 0.99154(7) 0.0371(4) Uani 1 1 d . . . . .
O8 O 0.11449(15) 0.53228(13) 0.96632(7) 0.0336(4) Uani 1 1 d . . . . .
O9 O 0.09366(15) 0.39298(13) 0.92957(6) 0.0340(4) Uani 1 1 d . . . . .
O10 O -0.12791(16) 0.70899(13) 0.87355(7) 0.0378(4) Uani 1 1 d . . . . .
O11 O 0.27741(15) 0.37265(13) 1.06271(7) 0.0361(4) Uani 1 1 d . . . . .
O12 O -0.23394(16) 0.62806(14) 0.83097(7) 0.0396(4) Uani 1 1 d . . . . .
O13 O 0.21223(16) 0.56558(14) 1.03071(7) 0.0380(4) Uani 1 1 d . . . . .
O14 O -0.09805(16) 0.57787(14) 0.77754(7) 0.0395(4) Uani 1 1 d . . . . .
O16 O 0.00367(17) 0.39187(14) 0.80082(7) 0.0395(4) Uani 1 1 d . . . . .
O17 O 0.33993(16) 0.33811(13) 0.86727(7) 0.0388(4) Uani 1 1 d . . . . .
O18 O 0.33274(15) 0.43883(14) 0.97589(7) 0.0397(4) Uani 1 1 d . . . . .
O19 O 0.09083(16) 0.62121(13) 0.78228(7) 0.0382(4) Uani 1 1 d . . . . .
O20 O 0.26424(16) 0.58721(14) 0.79117(7) 0.0398(4) Uani 1 1 d . . . . .
O25 O 0.42658(16) 0.48550(14) 0.83756(7) 0.0408(5) Uani 1 1 d . . . . .
O27 O 0.08015(18) 0.50120(15) 0.72769(7) 0.0446(5) Uani 1 1 d . . . . .
O28 O 0.38764(17) 0.40229(15) 0.77413(7) 0.0443(5) Uani 1 1 d . . . . .
O29 O 0.14543(18) 0.28775(15) 0.76996(8) 0.0455(5) Uani 1 1 d . . . . .
O33 O 0.24798(19) 0.41853(16) 0.70672(8) 0.0484(5) Uani 1 1 d . . . . .
O38 O 0.3259(2) 0.24574(15) 0.82220(8) 0.0489(5) Uani 1 1 d . . . . .
N1 N 0.3714(2) 0.2355(2) 0.73097(11) 0.0549(7) Uani 1 1 d . . . . .
C1 C -0.1937(2) 0.61989(18) 0.79085(10) 0.0346(6) Uani 1 1 d . . . . .
C2 C 0.1329(2) 0.33259(19) 0.96110(9) 0.0342(6) Uani 1 1 d . . . . .
C3 C 0.2106(2) 0.6802(2) 1.07100(11) 0.0387(6) Uani 1 1 d . . . . .
C4 C 0.2017(2) 0.5874(2) 1.07049(10) 0.0353(6) Uani 1 1 d . . . . .
C5 C -0.0462(2) 0.72411(19) 0.88094(10) 0.0355(6) Uani 1 1 d . . . . .
C6 C 0.1760(2) 0.6426(2) 0.78072(10) 0.0363(6) Uani 1 1 d . . . . .
C7 C 0.1725(2) 0.7399(2) 0.76515(10) 0.0398(6) Uani 1 1 d . . . . .
C8 C 0.1239(3) 0.2400(2) 0.96266(11) 0.0423(7) Uani 1 1 d . . . . .
C10 C 0.0474(3) 0.3201(2) 0.78180(10) 0.0402(6) Uani 1 1 d . . . . .
C12 C 0.3718(2) 0.3155(2) 1.05944(11) 0.0394(6) Uani 1 1 d . . . . .
C13 C 0.0804(3) 0.8016(2) 0.74960(11) 0.0433(7) Uani 1 1 d . . . . .
H13 H 0.020324 0.782135 0.750282 0.052 Uiso 1 1 calc R U . . .
C14 C -0.0424(3) 0.8203(2) 0.87446(11) 0.0411(6) Uani 1 1 d . . . . .
C17 C -0.0287(3) 0.2736(2) 0.77295(10) 0.0418(7) Uani 1 1 d . . . . .
C18 C 0.4443(2) 0.3165(2) 1.01980(12) 0.0455(7) Uani 1 1 d . . . . .
H18 H 0.510479 0.272236 1.019322 0.055 Uiso 1 1 calc R U . . .
C19 C -0.2655(2) 0.6622(2) 0.75468(11) 0.0405(6) Uani 1 1 d . . . . .
C20 C 0.1601(3) 0.4756(2) 0.69883(11) 0.0423(7) Uani 1 1 d . . . . .
C22 C 0.1473(3) 0.5143(2) 0.64972(11) 0.0444(7) Uani 1 1 d . . . . .
C25 C 0.4234(2) 0.3803(2) 0.98071(11) 0.0427(7) Uani 1 1 d . . . . .
C27 C 0.4014(3) 0.2476(2) 1.10099(12) 0.0493(8) Uani 1 1 d . . . . .
H27A H 0.405572 0.278951 1.124628 0.074 Uiso 1 1 calc R U . . .
H27B H 0.469707 0.204561 1.093691 0.074 Uiso 1 1 calc R U . . .
H27C H 0.347750 0.215726 1.111255 0.074 Uiso 1 1 calc R U . . .
C28 C 0.5115(2) 0.4884(2) 0.80958(12) 0.0470(7) Uani 1 1 d . . . . .
C29 C 0.2142(3) 0.7054(2) 1.11186(12) 0.0475(7) Uani 1 1 d . . . . .
H29 H 0.205890 0.666286 1.138960 0.057 Uiso 1 1 calc R U . . .
C30 C -0.1348(3) 0.3196(2) 0.77154(11) 0.0460(7) Uani 1 1 d . . . . .
H30 H -0.160802 0.379922 0.776838 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3576(3) 0.2599(2) 0.85567(12) 0.0461(7) Uani 1 1 d . . . . .
C33 C 0.2208(3) 0.7399(2) 1.03080(12) 0.0469(7) Uani 1 1 d . . . . .
H33 H 0.216934 0.723889 1.003233 0.056 Uiso 1 1 calc R U . . .
C34 C 0.0817(3) 0.2209(2) 0.92831(13) 0.0493(8) Uani 1 1 d . . . . .
H34 H 0.062015 0.265838 0.903641 0.059 Uiso 1 1 calc R U . . .
C36 C 0.0774(3) 0.8916(2) 0.73315(14) 0.0535(8) Uani 1 1 d . . . . .
H36 H 0.016208 0.932354 0.722088 0.064 Uiso 1 1 calc R U . . .
C38 C -0.3616(3) 0.7287(2) 0.76388(13) 0.0527(8) Uani 1 1 d . . . . .
H38 H -0.381261 0.747292 0.792429 0.063 Uiso 1 1 calc R U . . .
C40 C -0.1286(3) 0.8908(2) 0.85967(13) 0.0511(8) Uani 1 1 d . . . . .
H40 H -0.189101 0.878124 0.854331 0.061 Uiso 1 1 calc R U . . .
C41 C 0.5337(3) 0.4620(3) 0.76680(13) 0.0541(8) Uani 1 1 d . . . . .
H41 H 0.592296 0.474639 0.747345 0.065 Uiso 1 1 calc R U . . .
C43 C 0.5906(3) 0.5207(3) 0.82648(14) 0.0599(9) Uani 1 1 d . . . . .
H43A H 0.556170 0.580345 0.834945 0.090 Uiso 1 1 calc R U . . .
H43B H 0.649452 0.523723 0.802843 0.090 Uiso 1 1 calc R U . . .
H43C H 0.616935 0.478903 0.852503 0.090 Uiso 1 1 calc R U . . .
C44 C 0.4735(3) 0.4174(2) 0.75107(12) 0.0521(8) Uani 1 1 d . . . . .
C45 C 0.4249(3) 0.1808(2) 0.88412(13) 0.0499(8) Uani 1 1 d . . . . .
C46 C 0.2599(3) 0.7704(2) 0.76576(13) 0.0505(8) Uani 1 1 d . . . . .
H46 H 0.321160 0.730163 0.776980 0.061 Uiso 1 1 calc R U . . .
C47 C 0.2365(3) 0.8227(2) 1.03168(14) 0.0565(9) Uani 1 1 d . . . . .
H47 H 0.243063 0.862592 1.004693 0.068 Uiso 1 1 calc R U . . .
C50 C 0.0097(3) 0.1838(2) 0.76402(14) 0.0575(9) Uani 1 1 d . . . . .
H50 H 0.082052 0.152333 0.764287 0.069 Uiso 1 1 calc R U . . .
C53 C -0.2036(3) 0.2761(3) 0.76221(14) 0.0564(9) Uani 1 1 d . . . . .
H53 H -0.275916 0.307455 0.761754 0.068 Uiso 1 1 calc R U . . .
C54 C 0.0473(3) 0.5451(3) 0.63593(13) 0.0577(9) Uani 1 1 d . . . . .
H54 H -0.012582 0.542753 0.657334 0.069 Uiso 1 1 calc R U . . .
C55 C 0.5102(3) 0.3839(3) 0.94150(13) 0.0565(9) Uani 1 1 d . . . . .
H55A H 0.540418 0.431940 0.942629 0.085 Uiso 1 1 calc R U . . .
H55B H 0.480756 0.395472 0.913444 0.085 Uiso 1 1 calc R U . . .
H55C H 0.565296 0.326489 0.943258 0.085 Uiso 1 1 calc R U . . .
C56 C 0.0452(3) 0.8405(2) 0.88306(16) 0.0598(10) Uani 1 1 d . . . . .
H56 H 0.102909 0.793521 0.893377 0.072 Uiso 1 1 calc R U . . .
C58 C -0.1665(3) 0.1876(3) 0.75364(13) 0.0567(9) Uani 1 1 d . . . . .
H58 H -0.213145 0.159182 0.747120 0.068 Uiso 1 1 calc R U . . .
C59 C -0.1241(4) 0.9803(2) 0.85287(16) 0.0668(11) Uani 1 1 d . . . . .
H59 H -0.181743 1.027562 0.842706 0.080 Uiso 1 1 calc R U . . .
C60 C 0.4308(3) 0.1858(2) 0.92907(13) 0.0559(9) Uani 1 1 d . . . . .
H60 H 0.391959 0.238101 0.941785 0.067 Uiso 1 1 calc R U . . .
C62 C -0.2372(3) 0.6356(3) 0.71251(12) 0.0558(9) Uani 1 1 d . . . . .
H62 H -0.172315 0.592085 0.705837 0.067 Uiso 1 1 calc R U . . .
C63 C -0.0604(3) 0.1416(3) 0.75476(15) 0.0621(10) Uani 1 1 d . . . . .
H63 H -0.035055 0.081346 0.749252 0.074 Uiso 1 1 calc R U . . .
C64 C 0.1658(3) 0.9205(2) 0.73329(16) 0.0630(10) Uani 1 1 d . . . . .
H64 H 0.164223 0.980978 0.722187 0.076 Uiso 1 1 calc R U . . .
C65 C -0.0363(4) 0.9995(2) 0.86095(16) 0.0661(11) Uani 1 1 d . . . . .
H65 H -0.033574 1.059693 0.855906 0.079 Uiso 1 1 calc R U . . .
C67 C 0.2304(3) 0.7892(3) 1.11257(14) 0.0588(9) Uani 1 1 d . . . . .
H67 H 0.233005 0.806178 1.140066 0.071 Uiso 1 1 calc R U . . .
C68 C 0.2426(3) 0.8470(3) 1.07223(14) 0.0595(9) Uani 1 1 d . . . . .
H68 H 0.255053 0.902462 1.072487 0.071 Uiso 1 1 calc R U . . .
C69 C 0.0486(4) 0.9300(3) 0.87655(18) 0.0723(13) Uani 1 1 d . . . . .
H69 H 0.108039 0.943190 0.882714 0.087 Uiso 1 1 calc R U . . .
C71 C 0.2559(3) 0.8609(3) 0.74963(17) 0.0656(11) Uani 1 1 d . . . . .
H71 H 0.314795 0.881316 0.749899 0.079 Uiso 1 1 calc R U . . .
C73 C -0.4285(3) 0.7673(3) 0.73027(16) 0.0673(11) Uani 1 1 d . . . . .
H73 H -0.492198 0.812655 0.736185 0.081 Uiso 1 1 calc R U . . .
C74 C 0.2355(3) 0.5178(3) 0.61756(13) 0.0649(11) Uani 1 1 d . . . . .
H74 H 0.304240 0.495075 0.625915 0.078 Uiso 1 1 calc R U . . .
C78 C 0.4276(3) 0.1799(3) 0.71294(15) 0.0696(11) Uani 1 1 d . . . . .
C79 C 0.1540(4) 0.1729(3) 0.99934(14) 0.0677(11) Uani 1 1 d . . . . .
H79 H 0.183593 0.185039 1.022211 0.081 Uiso 1 1 calc R U . . .
C81 C 0.4824(3) 0.1021(2) 0.86506(15) 0.0579(9) Uani 1 1 d . . . . .
H81 H 0.477712 0.098913 0.835134 0.069 Uiso 1 1 calc R U . . .
C82 C 0.5100(4) 0.3817(3) 0.70655(15) 0.0729(12) Uani 1 1 d . . . . .
H82A H 0.539680 0.316498 0.712045 0.109 Uiso 1 1 calc R U . . .
H82B H 0.563667 0.408864 0.689101 0.109 Uiso 1 1 calc R U . . .
H82C H 0.449909 0.396839 0.689963 0.109 Uiso 1 1 calc R U . . .
C83 C 0.0688(4) 0.1358(3) 0.93058(17) 0.0682(11) Uani 1 1 d . . . . .
H83 H 0.041175 0.122920 0.907315 0.082 Uiso 1 1 calc R U . . .
C86 C -0.4010(4) 0.7390(4) 0.68895(17) 0.0768(13) Uani 1 1 d . . . . .
H86 H -0.446885 0.763770 0.666864 0.092 Uiso 1 1 calc R U . . .
C87 C 0.0333(4) 0.5796(3) 0.59063(13) 0.0643(10) Uani 1 1 d . . . . .
H87 H -0.034739 0.597911 0.581680 0.077 Uiso 1 1 calc R U . . .
C88 C 0.1204(4) 0.5863(3) 0.55955(13) 0.0636(10) Uani 1 1 d . . . . .
H88 H 0.111321 0.611903 0.529507 0.076 Uiso 1 1 calc R U . . .
C90 C 0.5467(4) 0.0286(3) 0.89085(17) 0.0684(11) Uani 1 1 d . . . . .
H90 H 0.585381 -0.023914 0.878232 0.082 Uiso 1 1 calc R U . . .
C92 C 0.2211(4) 0.5557(4) 0.57229(14) 0.0744(12) Uani 1 1 d . . . . .
H92 H 0.280236 0.560038 0.550819 0.089 Uiso 1 1 calc R U . . .
C98 C 0.4951(4) 0.1120(3) 0.95471(16) 0.0686(11) Uani 1 1 d . . . . .
H98 H 0.499384 0.114863 0.984720 0.082 Uiso 1 1 calc R U . . .
C99 C 0.5531(4) 0.0337(3) 0.93567(18) 0.0755(13) Uani 1 1 d . . . . .
H99 H 0.596257 -0.015398 0.952973 0.091 Uiso 1 1 calc R U . . .
C101 C -0.3063(4) 0.6742(4) 0.67965(15) 0.0776(13) Uani 1 1 d . . . . .
H101 H -0.287575 0.655698 0.651086 0.093 Uiso 1 1 calc R U . . .
C102 C 0.0970(5) 0.0696(3) 0.96732(19) 0.0828(14) Uani 1 1 d . . . . .
H102 H 0.087244 0.012336 0.969113 0.099 Uiso 1 1 calc R U . . .
C105 C 0.1397(5) 0.0882(3) 1.00160(18) 0.0887(17) Uani 1 1 d . . . . .
H105 H 0.158916 0.043242 1.026307 0.106 Uiso 1 1 calc R U . . .
C107 C 0.5063(5) 0.1085(4) 0.6888(2) 0.114(2) Uani 1 1 d . . . . .
H10A H 0.501609 0.124271 0.656691 0.171 Uiso 1 1 calc R U . . .
H10B H 0.491203 0.050991 0.699743 0.171 Uiso 1 1 calc R U . . .
H10C H 0.577290 0.103837 0.694076 0.171 Uiso 1 1 calc R U . . .
Ni2 Ni 0.82338(4) 0.04979(4) 0.63463(2) 0.04059(12) Uani 1 1 d . . . . .
Ti6 Ti 1.02662(4) -0.05408(4) 0.57661(2) 0.03671(12) Uani 1 1 d . . . . .
Ti7 Ti 1.16828(4) -0.11871(4) 0.47775(2) 0.04005(13) Uani 1 1 d . . . . .
O15 O 1.09946(16) -0.04968(14) 0.43185(7) 0.0385(4) Uani 1 1 d . . . . .
O21 O 0.94990(17) -0.13353(14) 0.55916(7) 0.0403(4) Uani 1 1 d . . . . .
O22 O 1.09928(16) -0.04137(14) 0.52235(7) 0.0392(4) Uani 1 1 d . . . . .
O23 O 1.08078(17) 0.01963(15) 0.60712(7) 0.0426(5) Uani 1 1 d . . . . .
O24 O 1.14544(17) -0.16416(15) 0.59715(7) 0.0430(5) Uani 1 1 d . . . . .
O26 O 0.92688(17) -0.07919(14) 0.63971(7) 0.0402(4) Uani 1 1 d . . . . .
O30 O 1.29545(17) -0.01154(15) 0.38498(8) 0.0452(5) Uani 1 1 d . . . . .
O31 O 1.05016(18) -0.18348(14) 0.49606(7) 0.0431(5) Uani 1 1 d . . . . .
O32 O 1.24467(19) -0.20393(16) 0.53166(8) 0.0489(5) Uani 1 1 d . . . . .
O34 O 0.93647(19) 0.10019(16) 0.64872(8) 0.0482(5) Uani 1 1 d . . . . .
O35 O 1.29524(18) -0.07457(18) 0.45882(8) 0.0520(6) Uani 1 1 d . . . . .
O36 O 1.2647(2) -0.18454(16) 0.37064(8) 0.0513(6) Uani 1 1 d . . . . .
O37 O 0.76198(19) 0.02976(16) 0.69965(8) 0.0494(5) Uani 1 1 d . . . . .
O39 O 1.2417(2) -0.22545(17) 0.44597(8) 0.0546(6) Uani 1 1 d . . . . .
C9 C 0.8837(3) -0.2165(2) 0.51986(11) 0.0422(7) Uani 1 1 d . . . . .
C11 C 1.2296(3) -0.2094(2) 0.57415(11) 0.0426(7) Uani 1 1 d . . . . .
C15 C 1.0314(3) 0.0850(2) 0.63111(10) 0.0419(7) Uani 1 1 d . . . . .
C16 C 0.9676(3) -0.1749(2) 0.52493(10) 0.0399(6) Uani 1 1 d . . . . .
C21 C 1.0934(3) 0.1458(2) 0.63682(11) 0.0445(7) Uani 1 1 d . . . . .
C23 C 1.3155(3) -0.2721(2) 0.59998(11) 0.0447(7) Uani 1 1 d . . . . .
C24 C 1.2513(3) -0.2399(2) 0.40473(11) 0.0451(7) Uani 1 1 d . . . . .
C26 C 0.7661(3) -0.0486(3) 0.72210(12) 0.0504(8) Uani 1 1 d . . . . .
C32 C 1.3342(3) -0.0331(2) 0.42134(11) 0.0446(7) Uani 1 1 d . . . . .
C35 C 0.8277(3) -0.1320(3) 0.70735(12) 0.0510(8) Uani 1 1 d . . . . .
H35 H 0.815720 -0.184520 0.725508 0.061 Uiso 1 1 calc R U . . .
C37 C 0.9034(3) -0.1458(2) 0.66940(11) 0.0454(7) Uani 1 1 d . . . . .
C39 C 0.7910(3) -0.2076(2) 0.55054(12) 0.0500(8) Uani 1 1 d . . . . .
H39 H 0.781142 -0.175954 0.574815 0.060 Uiso 1 1 calc R U . . .
C42 C 1.3029(3) -0.2866(3) 0.64724(12) 0.0511(8) Uani 1 1 d . . . . .
H42 H 1.239690 -0.255412 0.663468 0.061 Uiso 1 1 calc R U . . .
C48 C 1.2430(3) -0.3304(2) 0.40015(13) 0.0519(8) Uani 1 1 d . . . . .
C49 C 0.8993(4) -0.2642(3) 0.48347(12) 0.0573(9) Uani 1 1 d . . . . .
H49 H 0.961609 -0.270525 0.462711 0.069 Uiso 1 1 calc R U . . .
C51 C 1.4358(3) -0.0114(3) 0.42304(14) 0.0555(9) Uani 1 1 d . . . . .
C52 C 1.4121(3) -0.3184(3) 0.57590(13) 0.0542(8) Uani 1 1 d . . . . .
H52 H 1.421411 -0.309050 0.544229 0.065 Uiso 1 1 calc R U . . .
C57 C 1.0409(3) 0.2301(3) 0.65013(16) 0.0644(10) Uani 1 1 d . . . . .
H57 H 0.966338 0.247924 0.656166 0.077 Uiso 1 1 calc R U . . .
C66 C 1.4789(3) -0.3924(3) 0.64626(14) 0.0626(10) Uani 1 1 d . . . . .
H66 H 1.533345 -0.432858 0.661941 0.075 Uiso 1 1 calc R U . . .
C70 C 0.9661(3) -0.2410(2) 0.66151(13) 0.0540(8) Uani 1 1 d . . . . .
H70A H 0.947838 -0.253607 0.634645 0.081 Uiso 1 1 calc R U . . .
H70B H 0.949156 -0.283696 0.687249 0.081 Uiso 1 1 calc R U . . .
H70C H 1.041508 -0.246622 0.657567 0.081 Uiso 1 1 calc R U . . .
C72 C 1.2051(4) 0.2622(3) 0.64733(15) 0.0632(10) Uani 1 1 d . . . . .
H72 H 1.243240 0.300204 0.651815 0.076 Uiso 1 1 calc R U . . .
C75 C 1.5032(3) -0.0623(3) 0.45546(15) 0.0661(10) Uani 1 1 d . . . . .
H75 H 1.485930 -0.111020 0.475376 0.079 Uiso 1 1 calc R U . . .
C76 C 1.4935(3) -0.3778(3) 0.59922(14) 0.0624(10) Uani 1 1 d . . . . .
H76 H 1.557876 -0.407909 0.583260 0.075 Uiso 1 1 calc R U . . .
C77 C 1.3835(3) -0.3471(3) 0.67021(13) 0.0590(9) Uani 1 1 d . . . . .
H77 H 1.373983 -0.357619 0.701879 0.071 Uiso 1 1 calc R U . . .
C80 C 0.7124(3) -0.2455(3) 0.54545(14) 0.0616(10) Uani 1 1 d . . . . .
H80 H 0.650186 -0.239721 0.566260 0.074 Uiso 1 1 calc R U . . .
C84 C 1.4635(3) 0.0579(3) 0.3930(2) 0.0734(13) Uani 1 1 d . . . . .
H84 H 1.421922 0.089240 0.369949 0.088 Uiso 1 1 calc R U . . .
C85 C 0.6983(3) -0.0513(3) 0.76770(13) 0.0646(10) Uani 1 1 d . . . . .
H85A H 0.625739 -0.044592 0.763768 0.097 Uiso 1 1 calc R U . . .
H85B H 0.699876 -0.002312 0.782268 0.097 Uiso 1 1 calc R U . . .
H85C H 0.725982 -0.108704 0.786278 0.097 Uiso 1 1 calc R U . . .
C89 C 1.0974(4) 0.2880(3) 0.65459(15) 0.0651(10) Uani 1 1 d . . . . .
H89 H 1.060666 0.345387 0.662667 0.078 Uiso 1 1 calc R U . . .
C91 C 1.5547(4) 0.0816(3) 0.3969(2) 0.0897(17) Uani 1 1 d . . . . .
H91 H 1.571855 0.130733 0.377315 0.108 Uiso 1 1 calc R U . . .
C93 C 0.7277(4) -0.2917(3) 0.50922(15) 0.0734(13) Uani 1 1 d . . . . .
H93 H 0.674837 -0.316284 0.505318 0.088 Uiso 1 1 calc R U . . .
C94 C 1.2346(3) -0.3484(3) 0.35820(17) 0.0669(11) Uani 1 1 d . . . . .
H94 H 1.239968 -0.305371 0.332374 0.080 Uiso 1 1 calc R U . . .
C95 C 1.2352(4) -0.3945(3) 0.43832(18) 0.0829(15) Uani 1 1 d . . . . .
H95 H 1.243081 -0.383393 0.466427 0.099 Uiso 1 1 calc R U . . .
C97 C 0.8205(4) -0.3020(3) 0.47867(14) 0.0717(12) Uani 1 1 d . . . . .
H97 H 0.830333 -0.334384 0.454717 0.086 Uiso 1 1 calc R U . . .
C100 C 1.5957(4) -0.0402(4) 0.45789(17) 0.0755(13) Uani 1 1 d . . . . .
H100 H 1.641693 -0.074970 0.478809 0.091 Uiso 1 1 calc R U . . .
C103 C 1.6186(4) 0.0332(4) 0.4292(2) 0.0846(15) Uani 1 1 d . . . . .
H103 H 1.678528 0.050172 0.431817 0.101 Uiso 1 1 calc R U . . .
C104 C 1.2013(4) 0.1215(3) 0.6282(2) 0.0888(17) Uani 1 1 d . . . . .
H104 H 1.238279 0.065448 0.618643 0.107 Uiso 1 1 calc R U . . .
C106 C 1.2184(4) -0.4291(4) 0.3545(2) 0.0917(17) Uani 1 1 d . . . . .
H106 H 1.215425 -0.441473 0.325971 0.110 Uiso 1 1 calc R U . . .
C108 C 1.2069(5) -0.4906(4) 0.3915(4) 0.126(3) Uani 1 1 d . . . . .
H108 H 1.193050 -0.544097 0.388570 0.151 Uiso 1 1 calc R U . . .
C109 C 1.2157(6) -0.4748(4) 0.4352(3) 0.124(3) Uani 1 1 d . . . . .
H109 H 1.208584 -0.517530 0.460956 0.149 Uiso 1 1 calc R U . . .
C112 C 1.2579(4) 0.1802(4) 0.6334(3) 0.113(2) Uani 1 1 d . . . . .
H112 H 1.332429 0.163040 0.627304 0.135 Uiso 1 1 calc R U . . .
N2 N 0.3125(3) 0.8163(3) 0.90659(16) 0.0792(11) Uani 1 1 d . . . . .
C61 C 0.3154(3) 0.7416(3) 0.90818(15) 0.0593(9) Uani 1 1 d . . . . .
C96 C 0.3168(4) 0.6471(3) 0.9120(2) 0.0793(14) Uani 1 1 d . . . . .
H96A H 0.387668 0.611442 0.901628 0.119 Uiso 1 1 calc R U . . .
H96B H 0.266797 0.643030 0.893780 0.119 Uiso 1 1 calc R U . . .
H96C H 0.296851 0.624252 0.943296 0.119 Uiso 1 1 calc R U . . .
N3 N 0.4241(6) -0.0282(6) 0.7819(3) 0.184(4) Uani 1 1 d . . . . .
C110 C 0.3519(6) 0.0077(5) 0.8043(3) 0.119(3) Uani 1 1 d . . . . .
C111 C 0.2635(5) 0.0500(4) 0.8356(3) 0.105(2) Uani 1 1 d . . . . .
H11A H 0.253615 0.114779 0.830580 0.157 Uiso 1 1 calc R U . . .
H11B H 0.278093 0.025443 0.866260 0.157 Uiso 1 1 calc R U . . .
H11C H 0.199460 0.038208 0.830954 0.157 Uiso 1 1 calc R U . . .
N4 N 1.5146(11) -0.4145(9) 0.4701(5) 0.138(5) Uani 0.5 1 d . U P A -1
C113 C 1.5199(9) -0.3566(11) 0.4425(5) 0.091(3) Uani 0.5 1 d . U P A -1
C114 C 1.5212(7) -0.2963(9) 0.4113(4) 0.092(3) Uani 0.5 1 d . U P A -1
H11D H 1.500562 -0.310816 0.385471 0.138 Uiso 0.5 1 calc R U P A -1
H11E H 1.592340 -0.289469 0.403687 0.138 Uiso 0.5 1 calc R U P A -1
H11F H 1.471871 -0.240318 0.419623 0.138 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ti5 3.1182(7) . ?
Ni1 O1 2.0359(19) . ?
Ni1 O28 2.132(2) . ?
Ni1 O29 2.040(2) . ?
Ni1 O33 2.019(2) . ?
Ni1 O38 2.044(2) . ?
Ni1 N1 2.068(3) . ?
Ni3 Ti2 3.0294(6) . ?
Ni3 Ti3 3.0675(7) 2_567 ?
Ni3 O2 2.0866(19) . ?
Ni3 O4 2.0352(19) 2_567 ?
Ni3 O6 2.039(2) 2_567 ?
Ni3 O10 2.028(2) . ?
Ni3 O11 2.123(2) 2_567 ?
Ni3 O12 1.982(2) . ?
Ti2 O2 2.1041(19) . ?
Ti2 O3 1.987(2) . ?
Ti2 O4 1.918(2) 2_567 ?
Ti2 O5 1.908(2) . ?
Ti2 O8 1.8142(19) . ?
Ti2 O9 2.0097(19) . ?
Ti3 O4 1.811(2) . ?
Ti3 O7 2.036(2) . ?
Ti3 O8 1.7906(19) . ?
Ti3 O11 2.140(2) . ?
Ti3 O13 1.977(2) . ?
Ti3 O18 2.015(2) . ?
Ti4 Ti5 3.3582(7) . ?
Ti4 O1 1.868(2) . ?
Ti4 O2 1.7472(19) . ?
Ti4 O14 2.053(2) . ?
Ti4 O16 1.977(2) . ?
Ti4 O19 2.043(2) . ?
Ti4 O27 2.153(2) . ?
Ti5 O1 1.860(2) . ?
Ti5 O5 1.731(2) . ?
Ti5 O17 2.000(2) . ?
Ti5 O20 2.048(2) . ?
Ti5 O25 2.008(2) . ?
Ti5 O28 2.185(2) . ?
O3 C5 1.282(3) . ?
O6 C4 1.235(4) . ?
O7 C2 1.272(3) . ?
O9 C2 1.260(3) . ?
O10 C5 1.241(4) . ?
O11 C12 1.287(3) . ?
O12 C1 1.245(4) . ?
O13 C4 1.285(3) . ?
O14 C1 1.260(4) . ?
O16 C10 1.282(4) . ?
O17 C31 1.274(4) . ?
O18 C25 1.273(4) . ?
O19 C6 1.261(4) . ?
O20 C6 1.268(3) . ?
O25 C28 1.282(4) . ?
O27 C20 1.253(4) . ?
O28 C44 1.280(4) . ?
O29 C10 1.247(4) . ?
O33 C20 1.254(4) . ?
O38 C31 1.245(4) . ?
N1 C78 1.110(5) . ?
C1 C19 1.498(4) . ?
C2 C8 1.474(4) . ?
C3 C4 1.487(4) . ?
C3 C29 1.381(4) . ?
C3 C33 1.390(5) . ?
C5 C14 1.487(4) . ?
C6 C7 1.483(4) . ?
C7 C13 1.390(4) . ?
C7 C46 1.383(5) . ?
C8 C34 1.384(5) . ?
C8 C79 1.387(5) . ?
C10 C17 1.496(4) . ?
C12 C18 1.390(5) . ?
C12 C27 1.499(4) . ?
C13 H13 0.9300 . ?
C13 C36 1.382(5) . ?
C14 C40 1.385(4) . ?
C14 C56 1.370(5) . ?
C17 C30 1.367(5) . ?
C17 C50 1.393(4) . ?
C18 H18 0.9300 . ?
C18 C25 1.394(5) . ?
C19 C38 1.388(5) . ?
C19 C62 1.368(5) . ?
C20 C22 1.507(4) . ?
C22 C54 1.373(5) . ?
C22 C74 1.380(5) . ?
C25 C55 1.495(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C41 1.386(5) . ?
C28 C43 1.495(5) . ?
C29 H29 0.9300 . ?
C29 C67 1.391(5) . ?
C30 H30 0.9300 . ?
C30 C53 1.384(5) . ?
C31 C45 1.493(5) . ?
C33 H33 0.9300 . ?
C33 C47 1.374(5) . ?
C34 H34 0.9300 . ?
C34 C83 1.375(5) . ?
C36 H36 0.9300 . ?
C36 C64 1.378(5) . ?
C38 H38 0.9300 . ?
C38 C73 1.391(5) . ?
C40 H40 0.9300 . ?
C40 C59 1.385(5) . ?
C41 H41 0.9300 . ?
C41 C44 1.399(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C82 1.497(5) . ?
C45 C60 1.393(5) . ?
C45 C81 1.397(5) . ?
C46 H46 0.9300 . ?
C46 C71 1.386(5) . ?
C47 H47 0.9300 . ?
C47 C68 1.374(6) . ?
C50 H50 0.9300 . ?
C50 C63 1.385(5) . ?
C53 H53 0.9300 . ?
C53 C58 1.372(5) . ?
C54 H54 0.9300 . ?
C54 C87 1.392(5) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56 0.9300 . ?
C56 C69 1.382(5) . ?
C58 H58 0.9300 . ?
C58 C63 1.365(6) . ?
C59 H59 0.9300 . ?
C59 C65 1.360(6) . ?
C60 H60 0.9300 . ?
C60 C98 1.388(5) . ?
C62 H62 0.9300 . ?
C62 C101 1.392(5) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C64 C71 1.368(6) . ?
C65 H65 0.9300 . ?
C65 C69 1.375(6) . ?
C67 H67 0.9300 . ?
C67 C68 1.380(6) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C71 H71 0.9300 . ?
C73 H73 0.9300 . ?
C73 C86 1.355(7) . ?
C74 H74 0.9300 . ?
C74 C92 1.401(6) . ?
C78 C107 1.474(6) . ?
C79 H79 0.9300 . ?
C79 C105 1.376(6) . ?
C81 H81 0.9300 . ?
C81 C90 1.388(5) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83 0.9300 . ?
C83 C102 1.376(6) . ?
C86 H86 0.9300 . ?
C86 C101 1.364(7) . ?
C87 H87 0.9300 . ?
C87 C88 1.361(6) . ?
C88 H88 0.9300 . ?
C88 C92 1.368(6) . ?
C90 H90 0.9300 . ?
C90 C99 1.392(7) . ?
C92 H92 0.9300 . ?
C98 H98 0.9300 . ?
C98 C99 1.391(7) . ?
C99 H99 0.9300 . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
C102 C105 1.383(7) . ?
C105 H105 0.9300 . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?
Ni2 Ti6 3.0954(7) . ?
Ni2 O15 2.078(2) 2_756 ?
Ni2 O26 2.043(2) . ?
Ni2 O30 2.060(2) 2_756 ?
Ni2 O34 2.033(2) . ?
Ni2 O36 2.049(2) 2_756 ?
Ni2 O37 1.985(2) . ?
Ti6 Ti7 3.3750(7) . ?
Ti6 O15 1.942(2) 2_756 ?
Ti6 O21 2.019(2) . ?
Ti6 O22 1.749(2) . ?
Ti6 O23 1.963(2) . ?
Ti6 O24 2.014(2) . ?
Ti6 O26 2.150(2) . ?
Ti7 O15 1.782(2) . ?
Ti7 O22 1.898(2) . ?
Ti7 O31 2.050(2) . ?
Ti7 O32 2.087(2) . ?
Ti7 O35 1.956(2) . ?
Ti7 O39 1.977(2) . ?
O21 C16 1.273(4) . ?
O23 C15 1.300(4) . ?
O24 C11 1.279(4) . ?
O26 C37 1.306(4) . ?
O30 C32 1.240(4) . ?
O31 C16 1.255(4) . ?
O32 C11 1.252(4) . ?
O34 C15 1.238(4) . ?
O35 C32 1.291(4) . ?
O36 C24 1.230(4) . ?
O37 C26 1.264(4) . ?
O39 C24 1.286(4) . ?
C9 C16 1.490(4) . ?
C9 C39 1.380(5) . ?
C9 C49 1.395(5) . ?
C11 C23 1.479(5) . ?
C15 C21 1.483(4) . ?
C21 C57 1.379(5) . ?
C21 C104 1.346(6) . ?
C23 C42 1.388(5) . ?
C23 C52 1.404(5) . ?
C24 C48 1.482(5) . ?
C26 C35 1.408(5) . ?
C26 C85 1.499(5) . ?
C32 C51 1.495(5) . ?
C35 H35 0.9300 . ?
C35 C37 1.379(5) . ?
C37 C70 1.498(5) . ?
C39 H39 0.9300 . ?
C39 C80 1.390(5) . ?
C42 H42 0.9300 . ?
C42 C77 1.377(5) . ?
C48 C94 1.382(6) . ?
C48 C95 1.379(6) . ?
C49 H49 0.9300 . ?
C49 C97 1.387(5) . ?
C51 C75 1.400(6) . ?
C51 C84 1.364(6) . ?
C52 H52 0.9300 . ?
C52 C76 1.384(5) . ?
C57 H57 0.9300 . ?
C57 C89 1.377(5) . ?
C66 H66 0.9300 . ?
C66 C76 1.381(6) . ?
C66 C77 1.386(6) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C72 H72 0.9300 . ?
C72 C89 1.342(6) . ?
C72 C112 1.358(7) . ?
C75 H75 0.9300 . ?
C75 C100 1.388(6) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C80 H80 0.9300 . ?
C80 C93 1.377(6) . ?
C84 H84 0.9300 . ?
C84 C91 1.397(6) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C89 H89 0.9300 . ?
C91 H91 0.9300 . ?
C91 C103 1.362(8) . ?
C93 H93 0.9300 . ?
C93 C97 1.378(7) . ?
C94 H94 0.9300 . ?
C94 C106 1.368(6) . ?
C95 H95 0.9300 . ?
C95 C109 1.375(8) . ?
C97 H97 0.9300 . ?
C100 H100 0.9300 . ?
C100 C103 1.371(7) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C104 C112 1.396(6) . ?
C106 H106 0.9300 . ?
C106 C108 1.339(10) . ?
C108 H108 0.9300 . ?
C108 C109 1.422(12) . ?
C109 H109 0.9300 . ?
C112 H112 0.9300 . ?
N2 C61 1.143(5) . ?
C61 C96 1.446(6) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
N3 C110 1.122(8) . ?
C110 C111 1.433(9) . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
N4 C113 1.109(18) . ?
C113 C114 1.193(18) . ?
C114 H11D 0.9600 . ?
C114 H11E 0.9600 . ?
C114 H11F 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
O1 Ni1 Ti5 34.93(6) . . ?
O1 Ni1 O28 75.98(8) . . ?
O1 Ni1 O29 93.59(8) . . ?
O1 Ni1 O38 92.71(9) . . ?
O1 Ni1 N1 174.33(11) . . ?
O28 Ni1 Ti5 44.43(6) . . ?
O29 Ni1 Ti5 124.83(6) . . ?
O29 Ni1 O28 169.25(9) . . ?
O29 Ni1 O38 91.98(10) . . ?
O29 Ni1 N1 90.70(11) . . ?
O33 Ni1 Ti5 105.79(7) . . ?
O33 Ni1 O1 95.50(9) . . ?
O33 Ni1 O28 89.35(9) . . ?
O33 Ni1 O29 94.31(10) . . ?
O33 Ni1 O38 169.32(10) . . ?
O33 Ni1 N1 87.87(11) . . ?
O38 Ni1 Ti5 77.40(6) . . ?
O38 Ni1 O28 86.01(9) . . ?
O38 Ni1 N1 83.42(11) . . ?
N1 Ni1 Ti5 139.60(9) . . ?
N1 Ni1 O28 99.55(11) . . ?
Ti2 Ni3 Ti3 73.215(16) . 2_567 ?
O2 Ni3 Ti2 43.94(5) . . ?
O2 Ni3 Ti3 111.61(5) . 2_567 ?
O2 Ni3 O11 155.06(8) . 2_567 ?
O4 Ni3 Ti2 38.58(6) 2_567 . ?
O4 Ni3 Ti3 34.65(6) 2_567 2_567 ?
O4 Ni3 O2 79.52(7) 2_567 . ?
O4 Ni3 O6 91.06(8) 2_567 2_567 ?
O4 Ni3 O11 75.55(7) 2_567 2_567 ?
O6 Ni3 Ti2 102.75(6) 2_567 . ?
O6 Ni3 Ti3 78.62(6) 2_567 2_567 ?
O6 Ni3 O2 89.98(8) 2_567 . ?
O6 Ni3 O11 90.01(8) 2_567 2_567 ?
O10 Ni3 Ti2 80.82(6) . . ?
O10 Ni3 Ti3 102.67(6) . 2_567 ?
O10 Ni3 O2 92.60(8) . . ?
O10 Ni3 O4 91.83(8) . 2_567 ?
O10 Ni3 O6 176.43(8) . 2_567 ?
O10 Ni3 O11 88.69(8) . 2_567 ?
O11 Ni3 Ti2 112.07(5) 2_567 . ?
O11 Ni3 Ti3 44.20(5) 2_567 2_567 ?
O12 Ni3 Ti2 144.81(7) . . ?
O12 Ni3 Ti3 141.93(6) . 2_567 ?
O12 Ni3 O2 104.50(8) . . ?
O12 Ni3 O4 175.85(8) . 2_567 ?
O12 Ni3 O6 89.97(8) . 2_567 ?
O12 Ni3 O10 87.00(9) . . ?
O12 Ni3 O11 100.43(8) . 2_567 ?
O2 Ti2 Ni3 43.48(5) . . ?
O3 Ti2 Ni3 76.42(6) . . ?
O3 Ti2 O2 87.75(8) . . ?
O3 Ti2 O9 175.07(8) . . ?
O4 Ti2 Ni3 41.42(6) 2_567 . ?
O4 Ti2 O2 81.77(8) 2_567 . ?
O4 Ti2 O3 90.67(8) 2_567 . ?
O4 Ti2 O9 89.13(8) 2_567 . ?
O5 Ti2 Ni3 129.45(6) . . ?
O5 Ti2 O2 88.49(8) . . ?
O5 Ti2 O3 89.50(8) . . ?
O5 Ti2 O4 170.24(8) . 2_567 ?
O5 Ti2 O9 89.86(8) . . ?
O8 Ti2 Ni3 133.53(6) . . ?
O8 Ti2 O2 175.99(9) . . ?
O8 Ti2 O3 93.98(9) . . ?
O8 Ti2 O4 94.59(9) . 2_567 ?
O8 Ti2 O5 95.14(9) . . ?
O8 Ti2 O9 90.95(8) . . ?
O9 Ti2 Ni3 100.28(6) . . ?
O9 Ti2 O2 87.35(7) . . ?
O4 Ti3 Ni3 39.71(6) . 2_567 ?
O4 Ti3 O7 92.47(9) . . ?
O4 Ti3 O11 79.84(8) . . ?
O4 Ti3 O13 92.68(9) . . ?
O4 Ti3 O18 160.05(9) . . ?
O7 Ti3 Ni3 102.97(6) . 2_567 ?
O7 Ti3 O11 86.78(8) . . ?
O8 Ti3 Ni3 140.01(6) . 2_567 ?
O8 Ti3 O4 103.63(9) . . ?
O8 Ti3 O7 91.56(8) . . ?
O8 Ti3 O11 176.23(8) . . ?
O8 Ti3 O13 92.90(9) . . ?
O8 Ti3 O18 96.31(9) . . ?
O11 Ti3 Ni3 43.75(5) . 2_567 ?
O13 Ti3 Ni3 77.51(6) . 2_567 ?
O13 Ti3 O7 172.21(9) . . ?
O13 Ti3 O11 88.38(8) . . ?
O13 Ti3 O18 86.89(9) . . ?
O18 Ti3 Ni3 121.35(6) . 2_567 ?
O18 Ti3 O7 86.27(9) . . ?
O18 Ti3 O11 80.21(8) . . ?
O1 Ti4 Ti5 25.66(6) . . ?
O1 Ti4 O14 166.68(9) . . ?
O1 Ti4 O16 91.82(9) . . ?
O1 Ti4 O19 90.37(8) . . ?
O1 Ti4 O27 89.51(9) . . ?
O2 Ti4 Ti5 81.44(6) . . ?
O2 Ti4 O1 98.07(9) . . ?
O2 Ti4 O14 95.06(9) . . ?
O2 Ti4 O16 101.25(9) . . ?
O2 Ti4 O19 92.19(9) . . ?
O2 Ti4 O27 170.94(9) . . ?
O14 Ti4 Ti5 158.03(6) . . ?
O14 Ti4 O27 77.21(8) . . ?
O16 Ti4 Ti5 114.18(6) . . ?
O16 Ti4 O14 87.79(9) . . ?
O16 Ti4 O19 165.94(9) . . ?
O16 Ti4 O27 83.37(9) . . ?
O19 Ti4 Ti5 71.65(6) . . ?
O19 Ti4 O14 86.90(8) . . ?
O19 Ti4 O27 82.77(9) . . ?
O27 Ti4 Ti5 103.93(6) . . ?
Ni1 Ti5 Ti4 63.825(16) . . ?
O1 Ti5 Ni1 38.82(6) . . ?
O1 Ti5 Ti4 25.78(6) . . ?
O1 Ti5 O17 95.32(9) . . ?
O1 Ti5 O20 90.26(9) . . ?
O1 Ti5 O25 158.14(9) . . ?
O1 Ti5 O28 78.30(9) . . ?
O5 Ti5 Ni1 135.09(7) . . ?
O5 Ti5 Ti4 79.46(7) . . ?
O5 Ti5 O1 99.78(9) . . ?
O5 Ti5 O17 95.61(9) . . ?
O5 Ti5 O20 92.68(9) . . ?
O5 Ti5 O25 101.24(9) . . ?
O5 Ti5 O28 178.08(9) . . ?
O17 Ti5 Ni1 77.33(6) . . ?
O17 Ti5 Ti4 112.96(6) . . ?
O17 Ti5 O20 169.07(9) . . ?
O17 Ti5 O25 88.54(9) . . ?
O17 Ti5 O28 84.54(9) . . ?
O20 Ti5 Ni1 101.65(6) . . ?
O20 Ti5 Ti4 75.56(6) . . ?
O20 Ti5 O28 87.41(9) . . ?
O25 Ti5 Ni1 122.51(7) . . ?
O25 Ti5 Ti4 158.40(6) . . ?
O25 Ti5 O20 82.85(9) . . ?
O25 Ti5 O28 80.67(9) . . ?
O28 Ti5 Ni1 43.08(6) . . ?
O28 Ti5 Ti4 98.72(6) . . ?
Ti4 O1 Ni1 122.87(10) . . ?
Ti5 O1 Ni1 106.25(9) . . ?
Ti5 O1 Ti4 128.55(11) . . ?
Ni3 O2 Ti2 92.59(7) . . ?
Ti4 O2 Ni3 125.78(10) . . ?
Ti4 O2 Ti2 140.12(11) . . ?
C5 O3 Ti2 131.94(19) . . ?
Ti2 O4 Ni3 99.99(9) 2_567 2_567 ?
Ti3 O4 Ni3 105.63(9) . 2_567 ?
Ti3 O4 Ti2 154.24(11) . 2_567 ?
Ti5 O5 Ti2 145.89(11) . . ?
C4 O6 Ni3 127.20(18) . 2_567 ?
C2 O7 Ti3 132.92(18) . . ?
Ti3 O8 Ti2 142.82(11) . . ?
C2 O9 Ti2 135.10(18) . . ?
C5 O10 Ni3 125.07(18) . . ?
Ni3 O11 Ti3 92.05(7) 2_567 . ?
C12 O11 Ni3 136.67(19) . 2_567 ?
C12 O11 Ti3 131.26(19) . . ?
C1 O12 Ni3 124.61(18) . . ?
C4 O13 Ti3 130.51(19) . . ?
C1 O14 Ti4 143.02(19) . . ?
C10 O16 Ti4 133.4(2) . . ?
C31 O17 Ti5 130.2(2) . . ?
C25 O18 Ti3 135.1(2) . . ?
C6 O19 Ti4 135.68(19) . . ?
C6 O20 Ti5 127.83(19) . . ?
C28 O25 Ti5 133.8(2) . . ?
C20 O27 Ti4 138.2(2) . . ?
Ni1 O28 Ti5 92.49(8) . . ?
C44 O28 Ni1 137.2(2) . . ?
C44 O28 Ti5 129.3(2) . . ?
C10 O29 Ni1 131.7(2) . . ?
C20 O33 Ni1 124.0(2) . . ?
C31 O38 Ni1 128.3(2) . . ?
C78 N1 Ni1 176.9(3) . . ?
O12 C1 O14 126.3(3) . . ?
O12 C1 C19 117.4(3) . . ?
O14 C1 C19 116.3(3) . . ?
O7 C2 C8 118.1(3) . . ?
O9 C2 O7 124.8(3) . . ?
O9 C2 C8 117.0(3) . . ?
C29 C3 C4 119.4(3) . . ?
C29 C3 C33 119.5(3) . . ?
C33 C3 C4 121.0(3) . . ?
O6 C4 O13 125.3(3) . . ?
O6 C4 C3 119.5(3) . . ?
O13 C4 C3 115.2(3) . . ?
O3 C5 C14 115.7(3) . . ?
O10 C5 O3 125.4(3) . . ?
O10 C5 C14 118.9(3) . . ?
O19 C6 O20 124.9(3) . . ?
O19 C6 C7 117.3(3) . . ?
O20 C6 C7 117.8(3) . . ?
C13 C7 C6 119.8(3) . . ?
C46 C7 C6 121.0(3) . . ?
C46 C7 C13 119.3(3) . . ?
C34 C8 C2 119.9(3) . . ?
C34 C8 C79 120.0(3) . . ?
C79 C8 C2 120.1(3) . . ?
O16 C10 C17 115.4(3) . . ?
O29 C10 O16 125.8(3) . . ?
O29 C10 C17 118.8(3) . . ?
O11 C12 C18 122.4(3) . . ?
O11 C12 C27 116.7(3) . . ?
C18 C12 C27 120.9(3) . . ?
C7 C13 H13 119.7 . . ?
C36 C13 C7 120.5(3) . . ?
C36 C13 H13 119.7 . . ?
C40 C14 C5 119.7(3) . . ?
C56 C14 C5 121.0(3) . . ?
C56 C14 C40 119.3(3) . . ?
C30 C17 C10 120.7(3) . . ?
C30 C17 C50 119.5(3) . . ?
C50 C17 C10 119.8(3) . . ?
C12 C18 H18 118.2 . . ?
C12 C18 C25 123.6(3) . . ?
C25 C18 H18 118.2 . . ?
C38 C19 C1 120.0(3) . . ?
C62 C19 C1 120.4(3) . . ?
C62 C19 C38 119.6(3) . . ?
O27 C20 O33 126.4(3) . . ?
O27 C20 C22 116.6(3) . . ?
O33 C20 C22 117.0(3) . . ?
C54 C22 C20 120.3(3) . . ?
C54 C22 C74 118.6(3) . . ?
C74 C22 C20 121.1(3) . . ?
O18 C25 C18 123.8(3) . . ?
O18 C25 C55 115.9(3) . . ?
C18 C25 C55 120.3(3) . . ?
C12 C27 H27A 109.5 . . ?
C12 C27 H27B 109.5 . . ?
C12 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O25 C28 C41 124.5(3) . . ?
O25 C28 C43 115.3(3) . . ?
C41 C28 C43 120.2(3) . . ?
C3 C29 H29 119.9 . . ?
C3 C29 C67 120.1(3) . . ?
C67 C29 H29 119.9 . . ?
C17 C30 H30 120.1 . . ?
C17 C30 C53 119.9(3) . . ?
C53 C30 H30 120.1 . . ?
O17 C31 C45 116.1(3) . . ?
O38 C31 O17 125.0(3) . . ?
O38 C31 C45 118.8(3) . . ?
C3 C33 H33 119.9 . . ?
C47 C33 C3 120.1(3) . . ?
C47 C33 H33 119.9 . . ?
C8 C34 H34 119.9 . . ?
C83 C34 C8 120.2(3) . . ?
C83 C34 H34 119.9 . . ?
C13 C36 H36 120.3 . . ?
C64 C36 C13 119.4(3) . . ?
C64 C36 H36 120.3 . . ?
C19 C38 H38 120.1 . . ?
C19 C38 C73 119.8(4) . . ?
C73 C38 H38 120.1 . . ?
C14 C40 H40 120.2 . . ?
C59 C40 C14 119.7(3) . . ?
C59 C40 H40 120.2 . . ?
C28 C41 H41 118.0 . . ?
C28 C41 C44 124.1(3) . . ?
C44 C41 H41 118.0 . . ?
C28 C43 H43A 109.5 . . ?
C28 C43 H43B 109.5 . . ?
C28 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O28 C44 C41 122.6(3) . . ?
O28 C44 C82 116.7(4) . . ?
C41 C44 C82 120.7(3) . . ?
C60 C45 C31 120.4(3) . . ?
C60 C45 C81 120.4(3) . . ?
C81 C45 C31 119.2(3) . . ?
C7 C46 H46 120.1 . . ?
C7 C46 C71 119.8(3) . . ?
C71 C46 H46 120.1 . . ?
C33 C47 H47 119.8 . . ?
C33 C47 C68 120.4(4) . . ?
C68 C47 H47 119.8 . . ?
C17 C50 H50 120.2 . . ?
C63 C50 C17 119.7(3) . . ?
C63 C50 H50 120.2 . . ?
C30 C53 H53 119.5 . . ?
C58 C53 C30 120.9(4) . . ?
C58 C53 H53 119.5 . . ?
C22 C54 H54 119.3 . . ?
C22 C54 C87 121.5(4) . . ?
C87 C54 H54 119.3 . . ?
C25 C55 H55A 109.5 . . ?
C25 C55 H55B 109.5 . . ?
C25 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C14 C56 H56 119.7 . . ?
C14 C56 C69 120.6(3) . . ?
C69 C56 H56 119.7 . . ?
C53 C58 H58 120.3 . . ?
C63 C58 C53 119.4(3) . . ?
C63 C58 H58 120.3 . . ?
C40 C59 H59 119.7 . . ?
C65 C59 C40 120.6(4) . . ?
C65 C59 H59 119.7 . . ?
C45 C60 H60 120.3 . . ?
C98 C60 C45 119.4(4) . . ?
C98 C60 H60 120.3 . . ?
C19 C62 H62 120.2 . . ?
C19 C62 C101 119.5(4) . . ?
C101 C62 H62 120.2 . . ?
C50 C63 H63 119.7 . . ?
C58 C63 C50 120.6(3) . . ?
C58 C63 H63 119.7 . . ?
C36 C64 H64 119.7 . . ?
C71 C64 C36 120.5(3) . . ?
C71 C64 H64 119.7 . . ?
C59 C65 H65 120.0 . . ?
C59 C65 C69 120.0(3) . . ?
C69 C65 H65 120.0 . . ?
C29 C67 H67 120.2 . . ?
C68 C67 C29 119.6(3) . . ?
C68 C67 H67 120.2 . . ?
C47 C68 C67 120.2(3) . . ?
C47 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C56 C69 H69 120.1 . . ?
C65 C69 C56 119.8(4) . . ?
C65 C69 H69 120.1 . . ?
C46 C71 H71 119.8 . . ?
C64 C71 C46 120.4(3) . . ?
C64 C71 H71 119.8 . . ?
C38 C73 H73 119.9 . . ?
C86 C73 C38 120.2(4) . . ?
C86 C73 H73 119.9 . . ?
C22 C74 H74 120.1 . . ?
C22 C74 C92 119.8(4) . . ?
C92 C74 H74 120.1 . . ?
N1 C78 C107 177.1(6) . . ?
C8 C79 H79 120.3 . . ?
C105 C79 C8 119.5(4) . . ?
C105 C79 H79 120.3 . . ?
C45 C81 H81 120.0 . . ?
C90 C81 C45 119.9(4) . . ?
C90 C81 H81 120.0 . . ?
C44 C82 H82A 109.5 . . ?
C44 C82 H82B 109.5 . . ?
C44 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C34 C83 H83 120.0 . . ?
C34 C83 C102 119.9(4) . . ?
C102 C83 H83 120.0 . . ?
C73 C86 H86 119.9 . . ?
C73 C86 C101 120.2(4) . . ?
C101 C86 H86 119.9 . . ?
C54 C87 H87 120.3 . . ?
C88 C87 C54 119.3(4) . . ?
C88 C87 H87 120.3 . . ?
C87 C88 H88 119.8 . . ?
C87 C88 C92 120.3(4) . . ?
C92 C88 H88 119.8 . . ?
C81 C90 H90 120.2 . . ?
C81 C90 C99 119.7(4) . . ?
C99 C90 H90 120.2 . . ?
C74 C92 H92 119.9 . . ?
C88 C92 C74 120.3(4) . . ?
C88 C92 H92 119.9 . . ?
C60 C98 H98 119.9 . . ?
C60 C98 C99 120.2(4) . . ?
C99 C98 H98 119.9 . . ?
C90 C99 H99 119.8 . . ?
C98 C99 C90 120.3(4) . . ?
C98 C99 H99 119.8 . . ?
C62 C101 H101 119.7 . . ?
C86 C101 C62 120.6(4) . . ?
C86 C101 H101 119.7 . . ?
C83 C102 H102 120.0 . . ?
C83 C102 C105 120.1(4) . . ?
C105 C102 H102 120.0 . . ?
C79 C105 C102 120.4(4) . . ?
C79 C105 H105 119.8 . . ?
C102 C105 H105 119.8 . . ?
C78 C107 H10A 109.5 . . ?
C78 C107 H10B 109.5 . . ?
C78 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
O15 Ni2 Ti6 38.07(6) 2_756 . ?
O26 Ni2 Ti6 43.77(6) . . ?
O26 Ni2 O15 79.54(8) . 2_756 ?
O26 Ni2 O30 94.01(9) . 2_756 ?
O26 Ni2 O36 173.12(10) . 2_756 ?
O30 Ni2 Ti6 101.92(6) 2_756 . ?
O30 Ni2 O15 88.53(9) 2_756 2_756 ?
O34 Ni2 Ti6 78.77(6) . . ?
O34 Ni2 O15 88.24(9) . 2_756 ?
O34 Ni2 O26 90.82(9) . . ?
O34 Ni2 O30 173.61(10) . 2_756 ?
O34 Ni2 O36 82.49(10) . 2_756 ?
O36 Ni2 Ti6 132.44(7) 2_756 . ?
O36 Ni2 O15 98.58(9) 2_756 2_756 ?
O36 Ni2 O30 92.55(10) 2_756 2_756 ?
O37 Ni2 Ti6 133.81(8) . . ?
O37 Ni2 O15 171.23(10) . 2_756 ?
O37 Ni2 O26 91.75(9) . . ?
O37 Ni2 O30 91.09(10) . 2_756 ?
O37 Ni2 O34 92.94(10) . . ?
O37 Ni2 O36 90.18(10) . 2_756 ?
Ni2 Ti6 Ti7 153.19(2) . . ?
O15 Ti6 Ni2 41.28(6) 2_756 . ?
O15 Ti6 Ti7 113.27(6) 2_756 . ?
O15 Ti6 O21 89.06(9) 2_756 . ?
O15 Ti6 O23 88.40(9) 2_756 . ?
O15 Ti6 O24 169.72(9) 2_756 . ?
O15 Ti6 O26 80.05(8) 2_756 . ?
O21 Ti6 Ni2 93.11(6) . . ?
O21 Ti6 Ti7 75.28(6) . . ?
O21 Ti6 O26 79.48(8) . . ?
O22 Ti6 Ni2 140.01(7) . . ?
O22 Ti6 Ti7 23.23(7) . . ?
O22 Ti6 O15 99.41(9) . 2_756 ?
O22 Ti6 O21 93.12(9) . . ?
O22 Ti6 O23 100.05(9) . . ?
O22 Ti6 O24 90.81(9) . . ?
O22 Ti6 O26 172.58(9) . . ?
O23 Ti6 Ni2 76.54(7) . . ?
O23 Ti6 Ti7 117.51(7) . . ?
O23 Ti6 O21 166.83(9) . . ?
O23 Ti6 O24 88.71(9) . . ?
O23 Ti6 O26 87.35(9) . . ?
O24 Ti6 Ni2 128.44(6) . . ?
O24 Ti6 Ti7 76.76(6) . . ?
O24 Ti6 O21 91.53(9) . . ?
O24 Ti6 O26 89.96(9) . . ?
O26 Ti6 Ni2 41.10(6) . . ?
O26 Ti6 Ti7 150.99(6) . . ?
O15 Ti7 Ti6 108.75(7) . . ?
O15 Ti7 O22 97.27(9) . . ?
O15 Ti7 O31 89.44(9) . . ?
O15 Ti7 O32 177.28(10) . . ?
O15 Ti7 O35 94.50(10) . . ?
O15 Ti7 O39 96.16(10) . . ?
O22 Ti7 Ti6 21.31(6) . . ?
O22 Ti7 O31 89.45(9) . . ?
O22 Ti7 O32 83.57(9) . . ?
O22 Ti7 O35 97.40(10) . . ?
O22 Ti7 O39 164.34(10) . . ?
O31 Ti7 Ti6 72.15(6) . . ?
O31 Ti7 O32 87.97(10) . . ?
O32 Ti7 Ti6 71.24(6) . . ?
O35 Ti7 Ti6 113.36(7) . . ?
O35 Ti7 O31 171.58(10) . . ?
O35 Ti7 O32 87.95(10) . . ?
O35 Ti7 O39 89.52(11) . . ?
O39 Ti7 Ti6 143.88(8) . . ?
O39 Ti7 O31 82.66(10) . . ?
O39 Ti7 O32 82.66(10) . . ?
Ti6 O15 Ni2 100.65(10) 2_756 2_756 ?
Ti7 O15 Ni2 119.94(11) . 2_756 ?
Ti7 O15 Ti6 137.86(11) . 2_756 ?
C16 O21 Ti6 131.8(2) . . ?
Ti6 O22 Ti7 135.47(12) . . ?
C15 O23 Ti6 131.7(2) . . ?
C11 O24 Ti6 130.1(2) . . ?
Ni2 O26 Ti6 95.13(9) . . ?
C37 O26 Ni2 121.1(2) . . ?
C37 O26 Ti6 141.6(2) . . ?
C32 O30 Ni2 130.3(2) . 2_756 ?
C16 O31 Ti7 134.69(19) . . ?
C11 O32 Ti7 135.9(2) . . ?
C15 O34 Ni2 126.9(2) . . ?
C32 O35 Ti7 134.5(2) . . ?
C24 O36 Ni2 121.9(2) . 2_756 ?
C26 O37 Ni2 123.2(2) . . ?
C24 O39 Ti7 134.0(2) . . ?
C39 C9 C16 120.6(3) . . ?
C39 C9 C49 120.0(3) . . ?
C49 C9 C16 119.3(3) . . ?
O24 C11 C23 117.1(3) . . ?
O32 C11 O24 124.9(3) . . ?
O32 C11 C23 118.0(3) . . ?
O23 C15 C21 117.2(3) . . ?
O34 C15 O23 124.3(3) . . ?
O34 C15 C21 118.5(3) . . ?
O21 C16 C9 116.6(3) . . ?
O31 C16 O21 124.6(3) . . ?
O31 C16 C9 118.8(3) . . ?
C57 C21 C15 120.2(3) . . ?
C104 C21 C15 121.2(3) . . ?
C104 C21 C57 118.5(3) . . ?
C42 C23 C11 121.8(3) . . ?
C42 C23 C52 119.3(3) . . ?
C52 C23 C11 118.9(3) . . ?
O36 C24 O39 124.8(3) . . ?
O36 C24 C48 120.3(3) . . ?
O39 C24 C48 114.9(3) . . ?
O37 C26 C35 125.2(3) . . ?
O37 C26 C85 116.3(3) . . ?
C35 C26 C85 118.5(3) . . ?
O30 C32 O35 125.7(3) . . ?
O30 C32 C51 118.8(3) . . ?
O35 C32 C51 115.5(3) . . ?
C26 C35 H35 115.9 . . ?
C37 C35 C26 128.2(3) . . ?
C37 C35 H35 115.9 . . ?
O26 C37 C35 123.4(3) . . ?
O26 C37 C70 116.7(3) . . ?
C35 C37 C70 119.9(3) . . ?
C9 C39 H39 119.7 . . ?
C9 C39 C80 120.5(3) . . ?
C80 C39 H39 119.7 . . ?
C23 C42 H42 119.8 . . ?
C77 C42 C23 120.3(3) . . ?
C77 C42 H42 119.8 . . ?
C94 C48 C24 120.2(4) . . ?
C95 C48 C24 120.0(4) . . ?
C95 C48 C94 119.6(4) . . ?
C9 C49 H49 120.5 . . ?
C97 C49 C9 119.1(4) . . ?
C97 C49 H49 120.5 . . ?
C75 C51 C32 120.2(4) . . ?
C84 C51 C32 120.3(4) . . ?
C84 C51 C75 119.6(4) . . ?
C23 C52 H52 119.9 . . ?
C76 C52 C23 120.1(3) . . ?
C76 C52 H52 119.9 . . ?
C21 C57 H57 119.6 . . ?
C89 C57 C21 120.8(4) . . ?
C89 C57 H57 119.6 . . ?
C76 C66 H66 119.8 . . ?
C76 C66 C77 120.3(4) . . ?
C77 C66 H66 119.8 . . ?
C37 C70 H70A 109.5 . . ?
C37 C70 H70B 109.5 . . ?
C37 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C89 C72 H72 120.3 . . ?
C89 C72 C112 119.4(4) . . ?
C112 C72 H72 120.3 . . ?
C51 C75 H75 120.0 . . ?
C100 C75 C51 120.0(5) . . ?
C100 C75 H75 120.0 . . ?
C52 C76 H76 120.1 . . ?
C66 C76 C52 119.8(4) . . ?
C66 C76 H76 120.1 . . ?
C42 C77 C66 120.2(4) . . ?
C42 C77 H77 119.9 . . ?
C66 C77 H77 119.9 . . ?
C39 C80 H80 120.4 . . ?
C93 C80 C39 119.2(4) . . ?
C93 C80 H80 120.4 . . ?
C51 C84 H84 120.1 . . ?
C51 C84 C91 119.7(5) . . ?
C91 C84 H84 120.1 . . ?
C26 C85 H85A 109.5 . . ?
C26 C85 H85B 109.5 . . ?
C26 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C57 C89 H89 119.8 . . ?
C72 C89 C57 120.4(4) . . ?
C72 C89 H89 119.8 . . ?
C84 C91 H91 119.8 . . ?
C103 C91 C84 120.3(5) . . ?
C103 C91 H91 119.8 . . ?
C80 C93 H93 119.6 . . ?
C80 C93 C97 120.8(4) . . ?
C97 C93 H93 119.6 . . ?
C48 C94 H94 119.9 . . ?
C106 C94 C48 120.3(5) . . ?
C106 C94 H94 119.9 . . ?
C48 C95 H95 119.7 . . ?
C109 C95 C48 120.6(6) . . ?
C109 C95 H95 119.7 . . ?
C49 C97 H97 119.8 . . ?
C93 C97 C49 120.4(4) . . ?
C93 C97 H97 119.8 . . ?
C75 C100 H100 120.3 . . ?
C103 C100 C75 119.4(5) . . ?
C103 C100 H100 120.3 . . ?
C91 C103 C100 120.7(4) . . ?
C91 C103 H103 119.6 . . ?
C100 C103 H103 119.6 . . ?
C21 C104 H104 119.9 . . ?
C21 C104 C112 120.2(4) . . ?
C112 C104 H104 119.9 . . ?
C94 C106 H106 119.6 . . ?
C108 C106 C94 120.7(6) . . ?
C108 C106 H106 119.6 . . ?
C106 C108 H108 119.7 . . ?
C106 C108 C109 120.5(5) . . ?
C109 C108 H108 119.7 . . ?
C95 C109 C108 118.2(6) . . ?
C95 C109 H109 120.9 . . ?
C108 C109 H109 120.9 . . ?
C72 C112 C104 120.6(5) . . ?
C72 C112 H112 119.7 . . ?
C104 C112 H112 119.7 . . ?
N2 C61 C96 177.6(5) . . ?
C61 C96 H96A 109.5 . . ?
C61 C96 H96B 109.5 . . ?
C61 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N3 C110 C111 176.0(11) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
N4 C113 C114 175.3(16) . . ?
C113 C114 H11D 109.5 . . ?
C113 C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
H11D C114 H11E 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 Ti5 O1 Ti4 -162.8(2) . . . . ?
Ni1 Ti5 O5 Ti2 -6.0(3) . . . . ?
Ni1 O28 C44 C41 -178.2(2) . . . . ?
Ni1 O28 C44 C82 -0.6(5) . . . . ?
Ni1 O29 C10 O16 -9.0(5) . . . . ?
Ni1 O29 C10 C17 170.1(2) . . . . ?
Ni1 O33 C20 O27 11.3(5) . . . . ?
Ni1 O33 C20 C22 -166.0(2) . . . . ?
Ni1 O38 C31 O17 17.2(5) . . . . ?
Ni1 O38 C31 C45 -160.4(2) . . . . ?
Ni3 Ti2 O8 Ti3 118.88(16) . . . . ?
Ni3 Ti3 O4 Ti2 174.0(3) 2_567 . . 2_567 ?
Ni3 Ti3 O8 Ti2 -123.08(16) 2_567 . . . ?
Ni3 O6 C4 O13 -10.1(4) 2_567 . . . ?
Ni3 O6 C4 C3 171.31(18) 2_567 . . . ?
Ni3 O10 C5 O3 4.1(4) . . . . ?
Ni3 O10 C5 C14 -176.0(2) . . . . ?
Ni3 O11 C12 C18 -165.6(2) 2_567 . . . ?
Ni3 O11 C12 C27 13.6(4) 2_567 . . . ?
Ni3 O12 C1 O14 5.0(4) . . . . ?
Ni3 O12 C1 C19 -176.35(18) . . . . ?
Ti2 O3 C5 O10 -8.4(4) . . . . ?
Ti2 O3 C5 C14 171.79(19) . . . . ?
Ti2 O9 C2 O7 -7.5(4) . . . . ?
Ti2 O9 C2 C8 172.0(2) . . . . ?
Ti3 O7 C2 O9 13.8(4) . . . . ?
Ti3 O7 C2 C8 -165.7(2) . . . . ?
Ti3 O11 C12 C18 15.8(4) . . . . ?
Ti3 O11 C12 C27 -165.0(2) . . . . ?
Ti3 O13 C4 O6 12.2(4) . . . . ?
Ti3 O13 C4 C3 -169.12(18) . . . . ?
Ti3 O18 C25 C18 -8.2(5) . . . . ?
Ti3 O18 C25 C55 172.7(2) . . . . ?
Ti4 Ti5 O1 Ni1 162.8(2) . . . . ?
Ti4 Ti5 O5 Ti2 28.70(19) . . . . ?
Ti4 O14 C1 O12 -0.4(5) . . . . ?
Ti4 O14 C1 C19 -179.1(2) . . . . ?
Ti4 O16 C10 O29 26.6(5) . . . . ?
Ti4 O16 C10 C17 -152.4(2) . . . . ?
Ti4 O19 C6 O20 0.4(5) . . . . ?
Ti4 O19 C6 C7 179.94(19) . . . . ?
Ti4 O27 C20 O33 20.4(5) . . . . ?
Ti4 O27 C20 C22 -162.3(2) . . . . ?
Ti5 Ti4 O1 Ni1 -160.2(2) . . . . ?
Ti5 Ti4 O2 Ni3 166.61(11) . . . . ?
Ti5 Ti4 O2 Ti2 4.94(14) . . . . ?
Ti5 O17 C31 O38 -14.6(5) . . . . ?
Ti5 O17 C31 C45 163.2(2) . . . . ?
Ti5 O20 C6 O19 -22.7(4) . . . . ?
Ti5 O20 C6 C7 157.8(2) . . . . ?
Ti5 O25 C28 C41 -10.1(5) . . . . ?
Ti5 O25 C28 C43 171.6(2) . . . . ?
Ti5 O28 C44 C41 16.1(5) . . . . ?
Ti5 O28 C44 C82 -166.2(3) . . . . ?
O1 Ti4 O2 Ni3 -173.78(11) . . . . ?
O1 Ti4 O2 Ti2 24.56(17) . . . . ?
O1 Ti5 O5 Ti2 12.7(2) . . . . ?
O2 Ti4 O1 Ni1 149.73(12) . . . . ?
O2 Ti4 O1 Ti5 -50.03(15) . . . . ?
O3 Ti2 O8 Ti3 -166.11(19) . . . . ?
O3 C5 C14 C40 178.8(3) . . . . ?
O3 C5 C14 C56 -1.4(5) . . . . ?
O4 Ti2 O8 Ti3 102.90(19) 2_567 . . . ?
O4 Ti3 O8 Ti2 -103.56(19) . . . . ?
O5 Ti2 O8 Ti3 -76.3(2) . . . . ?
O5 Ti5 O1 Ni1 -158.79(10) . . . . ?
O5 Ti5 O1 Ti4 38.42(15) . . . . ?
O7 Ti3 O4 Ni3 107.43(9) . . . 2_567 ?
O7 Ti3 O4 Ti2 -78.6(3) . . . 2_567 ?
O7 Ti3 O8 Ti2 -10.6(2) . . . . ?
O7 C2 C8 C34 -175.3(3) . . . . ?
O7 C2 C8 C79 7.0(5) . . . . ?
O8 Ti3 O4 Ni3 -160.37(9) . . . 2_567 ?
O8 Ti3 O4 Ti2 13.6(3) . . . 2_567 ?
O9 Ti2 O8 Ti3 13.7(2) . . . . ?
O9 C2 C8 C34 5.2(4) . . . . ?
O9 C2 C8 C79 -172.5(3) . . . . ?
O10 C5 C14 C40 -1.1(5) . . . . ?
O10 C5 C14 C56 178.7(3) . . . . ?
O11 Ti3 O4 Ni3 21.15(8) . . . 2_567 ?
O11 Ti3 O4 Ti2 -164.9(3) . . . 2_567 ?
O11 C12 C18 C25 1.9(5) . . . . ?
O12 C1 C19 C38 18.0(4) . . . . ?
O12 C1 C19 C62 -161.8(3) . . . . ?
O13 Ti3 O4 Ni3 -66.73(9) . . . 2_567 ?
O13 Ti3 O4 Ti2 107.3(3) . . . 2_567 ?
O13 Ti3 O8 Ti2 162.97(19) . . . . ?
O14 Ti4 O1 Ni1 -40.0(4) . . . . ?
O14 Ti4 O1 Ti5 120.3(4) . . . . ?
O14 Ti4 O2 Ni3 8.45(13) . . . . ?
O14 Ti4 O2 Ti2 -153.21(16) . . . . ?
O14 C1 C19 C38 -163.2(3) . . . . ?
O14 C1 C19 C62 17.0(4) . . . . ?
O16 Ti4 O1 Ni1 48.10(13) . . . . ?
O16 Ti4 O1 Ti5 -151.66(14) . . . . ?
O16 Ti4 O2 Ni3 -80.29(13) . . . . ?
O16 Ti4 O2 Ti2 118.05(16) . . . . ?
O16 C10 C17 C30 20.0(4) . . . . ?
O16 C10 C17 C50 -162.9(3) . . . . ?
O17 Ti5 O1 Ni1 -62.14(10) . . . . ?
O17 Ti5 O1 Ti4 135.06(14) . . . . ?
O17 Ti5 O5 Ti2 -83.7(2) . . . . ?
O17 C31 C45 C60 24.7(5) . . . . ?
O17 C31 C45 C81 -154.9(3) . . . . ?
O18 Ti3 O4 Ni3 21.5(3) . . . 2_567 ?
O18 Ti3 O4 Ti2 -164.5(2) . . . 2_567 ?
O18 Ti3 O8 Ti2 75.8(2) . . . . ?
O19 Ti4 O1 Ni1 -118.01(12) . . . . ?
O19 Ti4 O1 Ti5 42.23(14) . . . . ?
O19 Ti4 O2 Ni3 95.53(12) . . . . ?
O19 Ti4 O2 Ti2 -66.13(16) . . . . ?
O19 C6 C7 C13 -5.1(4) . . . . ?
O19 C6 C7 C46 175.0(3) . . . . ?
O20 Ti5 O1 Ni1 108.45(10) . . . . ?
O20 Ti5 O1 Ti4 -54.35(14) . . . . ?
O20 Ti5 O5 Ti2 103.5(2) . . . . ?
O20 C6 C7 C13 174.4(3) . . . . ?
O20 C6 C7 C46 -5.4(4) . . . . ?
O25 Ti5 O1 Ni1 37.3(3) . . . . ?
O25 Ti5 O1 Ti4 -125.5(2) . . . . ?
O25 Ti5 O5 Ti2 -173.3(2) . . . . ?
O25 C28 C41 C44 -8.9(6) . . . . ?
O27 Ti4 O1 Ni1 -35.25(13) . . . . ?
O27 Ti4 O1 Ti5 124.99(14) . . . . ?
O27 C20 C22 C54 -24.4(5) . . . . ?
O27 C20 C22 C74 157.1(4) . . . . ?
O28 Ti5 O1 Ni1 21.14(9) . . . . ?
O28 Ti5 O1 Ti4 -141.65(15) . . . . ?
O29 C10 C17 C30 -159.1(3) . . . . ?
O29 C10 C17 C50 18.0(5) . . . . ?
O33 C20 C22 C54 153.1(3) . . . . ?
O33 C20 C22 C74 -25.4(5) . . . . ?
O38 C31 C45 C60 -157.4(3) . . . . ?
O38 C31 C45 C81 23.0(5) . . . . ?
C1 C19 C38 C73 -179.5(3) . . . . ?
C1 C19 C62 C101 178.5(4) . . . . ?
C2 C8 C34 C83 -177.2(4) . . . . ?
C2 C8 C79 C105 176.5(4) . . . . ?
C3 C29 C67 C68 0.1(6) . . . . ?
C3 C33 C47 C68 0.2(6) . . . . ?
C4 C3 C29 C67 175.3(3) . . . . ?
C4 C3 C33 C47 -175.4(3) . . . . ?
C5 C14 C40 C59 -178.9(4) . . . . ?
C5 C14 C56 C69 179.4(4) . . . . ?
C6 C7 C13 C36 -177.2(3) . . . . ?
C6 C7 C46 C71 177.9(3) . . . . ?
C7 C13 C36 C64 -1.6(6) . . . . ?
C7 C46 C71 C64 0.3(7) . . . . ?
C8 C34 C83 C102 0.7(7) . . . . ?
C8 C79 C105 C102 0.8(9) . . . . ?
C10 C17 C30 C53 178.4(3) . . . . ?
C10 C17 C50 C63 -178.5(4) . . . . ?
C12 C18 C25 O18 -6.5(5) . . . . ?
C12 C18 C25 C55 172.6(3) . . . . ?
C13 C7 C46 C71 -2.0(5) . . . . ?
C13 C36 C64 C71 -0.2(7) . . . . ?
C14 C40 C59 C65 -0.5(7) . . . . ?
C14 C56 C69 C65 -0.5(8) . . . . ?
C17 C30 C53 C58 -1.0(6) . . . . ?
C17 C50 C63 C58 1.0(7) . . . . ?
C19 C38 C73 C86 1.3(6) . . . . ?
C19 C62 C101 C86 0.8(7) . . . . ?
C20 C22 C54 C87 -178.8(4) . . . . ?
C20 C22 C74 C92 -178.9(4) . . . . ?
C22 C54 C87 C88 -2.5(7) . . . . ?
C22 C74 C92 C88 -2.3(7) . . . . ?
C27 C12 C18 C25 -177.2(3) . . . . ?
C28 C41 C44 O28 4.6(6) . . . . ?
C28 C41 C44 C82 -173.0(4) . . . . ?
C29 C3 C4 O6 7.0(4) . . . . ?
C29 C3 C4 O13 -171.7(3) . . . . ?
C29 C3 C33 C47 1.3(5) . . . . ?
C29 C67 C68 C47 1.4(6) . . . . ?
C30 C17 C50 C63 -1.3(6) . . . . ?
C30 C53 C58 C63 0.6(6) . . . . ?
C31 C45 C60 C98 -179.1(4) . . . . ?
C31 C45 C81 C90 179.0(4) . . . . ?
C33 C3 C4 O6 -176.4(3) . . . . ?
C33 C3 C4 O13 4.9(4) . . . . ?
C33 C3 C29 C67 -1.4(5) . . . . ?
C33 C47 C68 C67 -1.6(6) . . . . ?
C34 C8 C79 C105 -1.2(7) . . . . ?
C34 C83 C102 C105 -1.0(8) . . . . ?
C36 C64 C71 C46 0.8(7) . . . . ?
C38 C19 C62 C101 -1.3(6) . . . . ?
C38 C73 C86 C101 -1.8(7) . . . . ?
C40 C14 C56 C69 -0.8(6) . . . . ?
C40 C59 C65 C69 -0.9(8) . . . . ?
C43 C28 C41 C44 169.3(3) . . . . ?
C45 C60 C98 C99 0.0(6) . . . . ?
C45 C81 C90 C99 0.2(7) . . . . ?
C46 C7 C13 C36 2.7(5) . . . . ?
C50 C17 C30 C53 1.3(5) . . . . ?
C53 C58 C63 C50 -0.6(7) . . . . ?
C54 C22 C74 C92 2.6(6) . . . . ?
C54 C87 C88 C92 2.9(7) . . . . ?
C56 C14 C40 C59 1.4(6) . . . . ?
C59 C65 C69 C56 1.4(8) . . . . ?
C60 C45 C81 C90 -0.6(6) . . . . ?
C60 C98 C99 C90 -0.3(7) . . . . ?
C62 C19 C38 C73 0.3(5) . . . . ?
C73 C86 C101 C62 0.8(7) . . . . ?
C74 C22 C54 C87 -0.3(6) . . . . ?
C79 C8 C34 C83 0.4(6) . . . . ?
C81 C45 C60 C98 0.5(6) . . . . ?
C81 C90 C99 C98 0.2(7) . . . . ?
C83 C102 C105 C79 0.3(9) . . . . ?
C87 C88 C92 C74 -0.6(7) . . . . ?
Ni2 Ti6 O22 Ti7 -138.04(12) . . . . ?
Ni2 O26 C37 C35 -19.9(4) . . . . ?
Ni2 O26 C37 C70 162.1(2) . . . . ?
Ni2 O30 C32 O35 -12.1(5) 2_756 . . . ?
Ni2 O30 C32 C51 167.0(2) 2_756 . . . ?
Ni2 O34 C15 O23 -14.6(5) . . . . ?
Ni2 O34 C15 C21 164.3(2) . . . . ?
Ni2 O36 C24 O39 -45.2(5) 2_756 . . . ?
Ni2 O36 C24 C48 133.7(3) 2_756 . . . ?
Ni2 O37 C26 C35 10.5(5) . . . . ?
Ni2 O37 C26 C85 -168.7(3) . . . . ?
Ti6 Ti7 O15 Ni2 167.07(8) . . . 2_756 ?
Ti6 Ti7 O15 Ti6 4.48(18) . . . 2_756 ?
Ti6 O21 C16 O31 9.6(5) . . . . ?
Ti6 O21 C16 C9 -171.1(2) . . . . ?
Ti6 O23 C15 O34 18.1(5) . . . . ?
Ti6 O23 C15 C21 -160.8(2) . . . . ?
Ti6 O24 C11 O32 -14.5(5) . . . . ?
Ti6 O24 C11 C23 164.8(2) . . . . ?
Ti6 O26 C37 C35 -178.1(2) . . . . ?
Ti6 O26 C37 C70 3.9(5) . . . . ?
Ti7 O31 C16 O21 -18.0(5) . . . . ?
Ti7 O31 C16 C9 162.7(2) . . . . ?
Ti7 O32 C11 O24 9.8(5) . . . . ?
Ti7 O32 C11 C23 -169.5(2) . . . . ?
Ti7 O35 C32 O30 -1.6(5) . . . . ?
Ti7 O35 C32 C51 179.3(2) . . . . ?
Ti7 O39 C24 O36 39.6(5) . . . . ?
Ti7 O39 C24 C48 -139.3(3) . . . . ?
O15 Ti6 O22 Ti7 -129.00(16) 2_756 . . . ?
O15 Ti7 O22 Ti6 124.37(17) . . . . ?
O21 Ti6 O22 Ti7 -39.44(18) . . . . ?
O22 Ti7 O15 Ni2 148.60(11) . . . 2_756 ?
O22 Ti7 O15 Ti6 -13.99(18) . . . 2_756 ?
O23 Ti6 O22 Ti7 140.96(16) . . . . ?
O23 C15 C21 C57 161.6(3) . . . . ?
O23 C15 C21 C104 -16.8(6) . . . . ?
O24 Ti6 O22 Ti7 52.13(17) . . . . ?
O24 C11 C23 C42 4.7(5) . . . . ?
O24 C11 C23 C52 -175.7(3) . . . . ?
O30 C32 C51 C75 -155.4(3) . . . . ?
O30 C32 C51 C84 24.4(5) . . . . ?
O31 Ti7 O15 Ni2 -122.02(12) . . . 2_756 ?
O31 Ti7 O15 Ti6 75.39(17) . . . 2_756 ?
O31 Ti7 O22 Ti6 35.00(18) . . . . ?
O32 Ti7 O22 Ti6 -53.02(17) . . . . ?
O32 C11 C23 C42 -176.0(3) . . . . ?
O32 C11 C23 C52 3.6(5) . . . . ?
O34 C15 C21 C57 -17.4(5) . . . . ?
O34 C15 C21 C104 164.3(4) . . . . ?
O35 Ti7 O15 Ni2 50.53(13) . . . 2_756 ?
O35 Ti7 O15 Ti6 -112.05(17) . . . 2_756 ?
O35 Ti7 O22 Ti6 -140.10(17) . . . . ?
O35 C32 C51 C75 23.7(5) . . . . ?
O35 C32 C51 C84 -156.5(4) . . . . ?
O36 C24 C48 C94 -9.4(5) . . . . ?
O36 C24 C48 C95 175.6(4) . . . . ?
O37 C26 C35 C37 8.3(6) . . . . ?
O39 Ti7 O15 Ni2 -39.47(14) . . . 2_756 ?
O39 Ti7 O15 Ti6 157.95(17) . . . 2_756 ?
O39 Ti7 O22 Ti6 -24.5(5) . . . . ?
O39 C24 C48 C94 169.6(3) . . . . ?
O39 C24 C48 C95 -5.4(5) . . . . ?
C9 C39 C80 C93 -0.4(6) . . . . ?
C9 C49 C97 C93 0.6(6) . . . . ?
C11 C23 C42 C77 178.4(3) . . . . ?
C11 C23 C52 C76 -179.5(3) . . . . ?
C15 C21 C57 C89 -178.6(4) . . . . ?
C15 C21 C104 C112 179.5(5) . . . . ?
C16 C9 C39 C80 179.3(3) . . . . ?
C16 C9 C49 C97 -179.4(3) . . . . ?
C21 C57 C89 C72 -2.0(7) . . . . ?
C21 C104 C112 C72 0.1(11) . . . . ?
C23 C42 C77 C66 1.4(6) . . . . ?
C23 C52 C76 C66 0.8(6) . . . . ?
C24 C48 C94 C106 -174.8(4) . . . . ?
C24 C48 C95 C109 172.9(5) . . . . ?
C26 C35 C37 O26 -2.4(6) . . . . ?
C26 C35 C37 C70 175.6(3) . . . . ?
C32 C51 C75 C100 -178.0(4) . . . . ?
C32 C51 C84 C91 175.6(4) . . . . ?
C39 C9 C16 O21 1.6(4) . . . . ?
C39 C9 C16 O31 -179.1(3) . . . . ?
C39 C9 C49 C97 0.1(5) . . . . ?
C39 C80 C93 C97 1.1(7) . . . . ?
C42 C23 C52 C76 0.1(6) . . . . ?
C48 C94 C106 C108 2.2(8) . . . . ?
C48 C95 C109 C108 1.7(9) . . . . ?
C49 C9 C16 O21 -178.9(3) . . . . ?
C49 C9 C16 O31 0.4(5) . . . . ?
C49 C9 C39 C80 -0.3(5) . . . . ?
C51 C75 C100 C103 1.8(7) . . . . ?
C51 C84 C91 C103 3.1(8) . . . . ?
C52 C23 C42 C77 -1.2(6) . . . . ?
C57 C21 C104 C112 1.1(9) . . . . ?
C75 C51 C84 C91 -4.6(7) . . . . ?
C75 C100 C103 C91 -3.4(8) . . . . ?
C76 C66 C77 C42 -0.5(7) . . . . ?
C77 C66 C76 C52 -0.6(7) . . . . ?
C80 C93 C97 C49 -1.3(7) . . . . ?
C84 C51 C75 C100 2.2(6) . . . . ?
C84 C91 C103 C100 1.0(9) . . . . ?
C85 C26 C35 C37 -172.5(4) . . . . ?
C89 C72 C112 C104 -2.3(10) . . . . ?
C94 C48 C95 C109 -2.1(7) . . . . ?
C94 C106 C108 C109 -2.6(10) . . . . ?
C95 C48 C94 C106 0.1(6) . . . . ?
C104 C21 C57 C89 -0.2(7) . . . . ?
C106 C108 C109 C95 0.7(10) . . . . ?
C112 C72 C89 C57 3.2(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 2.059
_oxdiff_exptl_absorpt_empirical_full_min 0.804

