#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:06:35 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242884.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7242884
loop_
_publ_author_name
'Wang, Chao'
'Lu, Yong Jun'
'Rao, Ming Yang'
'Chen, Ning'
'Wang, Shou Juan'
'Kong, Fan Gong'
_publ_section_title
;
 Co-crystal of Ti4Ni2 and Ti8Ni4 clusters with enhanced photochemical
 properties
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4402
_journal_page_last               4407
_journal_paper_doi               10.1039/D1CE00369K
_journal_volume                  23
_journal_year                    2021
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-12-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.963(3)
_cell_angle_beta                 91.480(3)
_cell_angle_gamma                116.861(3)
_cell_formula_units_Z            2
_cell_length_a                   14.4874(9)
_cell_length_b                   14.5800(9)
_cell_length_c                   22.5228(15)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.27
_cell_volume                     4068.4(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_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)'
_diffrn_ambient_temperature      150.0
_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_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_crystal_colour            blue
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.079
_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_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0557
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10854
_reflns_number_total             16593
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00369k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242884--7242885.cif.'
_cod_database_code               7242884
_shelx_shelxl_version_number     2018/3
_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.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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) . . . . ?
