#------------------------------------------------------------------------------
#$Date: 2020-12-04 04:11:37 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/82/4518202.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_4518202
loop_
_publ_author_name
'See, Xin Yi'
'Wen, Xuelan'
'Wheeler, T. Alexander'
'Klein, Channing K.'
'Goodpaster, Jason D.'
'Reiner, Benjamin R.'
'Tonks, Ian A.'
_publ_section_title
;
 Iterative Supervised Principal Component Analysis Driven Ligand Design
 for Regioselective Ti-Catalyzed Pyrrole Synthesis
;
_journal_issue                   22
_journal_name_full               'ACS Catalysis'
_journal_page_first              13504
_journal_page_last               13517
_journal_paper_doi               10.1021/acscatal.0c03939
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C80 H78 Cl N2 O3 P3 Ti2'
_chemical_formula_sum            'C80 H78 Cl N2 O3 P3 Ti2'
_chemical_formula_weight         1339.60
_chemical_name_common            Ti(NtBu)(O^P)3Ti(NtBu)Cl
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 114.010(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.117(3)
_cell_length_b                   15.0952(14)
_cell_length_c                   20.943(2)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      29.7265
_cell_measurement_theta_min      2.2885
_cell_volume                     6964.6(13)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX3, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            423837
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.558
_diffrn_reflns_theta_min         2.147
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7449
_exptl_transmission_factor_min   0.7125
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         21340
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0747
_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)+22.2094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17896
_reflns_number_total             21340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            e.cif
_cod_data_source_block           19131a_a
_cod_depositor_comments
'Adding full bibliography for 4518200--4518203.cif.'
_cod_original_cell_volume        6964.5(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518202
_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.
;
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ti1 Ti 0.77448(2) 0.58871(3) 0.20989(2) 0.01174(9) Uani 1 1 d . . . . .
C1 C 0.69502(15) 0.6256(2) 0.04995(15) 0.0251(6) Uani 1 1 d . . . . .
O1 O 0.83729(8) 0.57434(13) 0.32142(10) 0.0134(4) Uani 1 1 d . . . . .
P1 P 0.88345(3) 0.61601(5) 0.21656(4) 0.01320(13) Uani 1 1 d . . . . .
Cl1 Cl 0.87060(3) 0.37573(5) 0.37012(4) 0.02228(14) Uani 1 1 d . . . . .
N1 N 0.73068(11) 0.61002(16) 0.12372(12) 0.0171(5) Uani 1 1 d . . . . .
Ti2 Ti 0.78566(2) 0.47216(3) 0.33104(2) 0.01288(9) Uani 1 1 d . . . . .
C2 C 0.6284(2) 0.6192(5) 0.0363(3) 0.0680(16) Uani 1 1 d . . . . .
H2A H 0.603519 0.634596 -0.012540 0.102 Uiso 1 1 calc R U . . .
H2B H 0.619563 0.660343 0.067156 0.102 Uiso 1 1 calc R U . . .
H2C H 0.619013 0.558596 0.045441 0.102 Uiso 1 1 calc R U . . .
O2 O 0.72014(9) 0.55963(13) 0.26256(10) 0.0145(4) Uani 1 1 d . . . . .
P2 P 0.76232(3) 0.74348(5) 0.26597(4) 0.01456(13) Uani 1 1 d . . . . .
N2 N 0.76985(11) 0.47989(16) 0.40288(12) 0.0156(4) Uani 1 1 d . . . . .
P3 P 0.71542(4) 0.33751(5) 0.27035(4) 0.02097(16) Uani 1 1 d D . . . .
C3 C 0.7111(3) 0.5586(4) 0.0071(2) 0.079(2) Uani 1 1 d . . . . .
H3A H 0.686198 0.568776 -0.042607 0.119 Uiso 1 1 calc R U . . .
H3B H 0.703411 0.498800 0.019931 0.119 Uiso 1 1 calc R U . . .
H3C H 0.754104 0.564447 0.016175 0.119 Uiso 1 1 calc R U . . .
O3 O 0.78473(9) 0.45906(12) 0.22081(10) 0.0157(4) Uani 1 1 d . . . . .
C9 C 0.89709(12) 0.59143(17) 0.35135(14) 0.0134(5) Uani 1 1 d . . . . .
C8 C 0.74784(15) 0.5768(2) 0.48170(16) 0.0233(6) Uani 1 1 d . . . . .
H8A H 0.785809 0.609207 0.492574 0.035 Uiso 1 1 calc R U . . .
H8B H 0.737556 0.577771 0.522399 0.035 Uiso 1 1 calc R U . . .
H8C H 0.715184 0.604798 0.441875 0.035 Uiso 1 1 calc R U . . .
C7 C 0.80805(14) 0.4368(2) 0.52424(15) 0.0209(6) Uani 1 1 d . . . . .
H7A H 0.812898 0.375575 0.511718 0.031 Uiso 1 1 calc R U . . .
H7B H 0.799101 0.436881 0.565882 0.031 Uiso 1 1 calc R U . . .
H7C H 0.845642 0.469719 0.534004 0.031 Uiso 1 1 calc R U . . .
C6 C 0.69665(14) 0.4287(2) 0.44674(16) 0.0239(6) Uani 1 1 d . . . . .
H6A H 0.664013 0.454712 0.405761 0.036 Uiso 1 1 calc R U . . .
H6B H 0.685657 0.431412 0.486885 0.036 Uiso 1 1 calc R U . . .
H6C H 0.702662 0.366805 0.436969 0.036 Uiso 1 1 calc R U . . .
C5 C 0.75561(13) 0.48076(19) 0.46335(14) 0.0168(5) Uani 1 1 d . . . . .
C4 C 0.7065(3) 0.7195(4) 0.0316(2) 0.082(2) Uani 1 1 d . . . . .
H4A H 0.679507 0.732282 -0.017055 0.123 Uiso 1 1 calc R U . . .
H4B H 0.748838 0.725014 0.037635 0.123 Uiso 1 1 calc R U . . .
H4C H 0.698563 0.761634 0.062511 0.123 Uiso 1 1 calc R U . . .
C10 C 0.92889(13) 0.58782(19) 0.42419(14) 0.0175(5) Uani 1 1 d . . . . .
H10 H 0.908333 0.571520 0.452660 0.021 Uiso 1 1 calc R U . . .
C11 C 0.99028(14) 0.6080(2) 0.45476(16) 0.0219(6) Uani 1 1 d . . . . .
H11 H 1.011622 0.604712 0.504103 0.026 Uiso 1 1 calc R U . . .
C12 C 1.02086(13) 0.6330(2) 0.41401(16) 0.0211(6) Uani 1 1 d . . . . .
H12 H 1.062783 0.647492 0.435437 0.025 Uiso 1 1 calc R U . . .
C14 C 0.92823(12) 0.61528(18) 0.30988(14) 0.0146(5) Uani 1 1 d . . . . .
C13 C 0.99003(13) 0.63662(19) 0.34204(16) 0.0192(5) Uani 1 1 d . . . . .
H13 H 1.010994 0.653755 0.314195 0.023 Uiso 1 1 calc R U . . .
C15 C 0.90819(12) 0.52196(19) 0.18036(15) 0.0162(5) Uani 1 1 d . . . . .
C16 C 0.92755(13) 0.44414(19) 0.21871(16) 0.0195(5) Uani 1 1 d . . . . .
H16 H 0.932693 0.442074 0.266131 0.023 Uiso 1 1 calc R U . . .
C17 C 0.93937(14) 0.3693(2) 0.18735(17) 0.0242(6) Uani 1 1 d . . . . .
H17 H 0.952449 0.316134 0.213540 0.029 Uiso 1 1 calc R U . . .
C19 C 0.91338(15) 0.4495(2) 0.08034(17) 0.0232(6) Uani 1 1 d . . . . .
H19 H 0.909042 0.451741 0.033201 0.028 Uiso 1 1 calc R U . . .
C18 C 0.93223(14) 0.3716(2) 0.11847(18) 0.0251(6) Uani 1 1 d . . . . .
H18 H 0.940169 0.320315 0.097295 0.030 Uiso 1 1 calc R U . . .
C20 C 0.90089(13) 0.5240(2) 0.11086(15) 0.0188(5) Uani 1 1 d . . . . .
H20 H 0.887290 0.576738 0.084274 0.023 Uiso 1 1 calc R U . . .
C22 C 0.95912(13) 0.71697(19) 0.17029(15) 0.0176(5) Uani 1 1 d . . . . .
H22 H 0.985934 0.667688 0.181990 0.021 Uiso 1 1 calc R U . . .
C21 C 0.90523(13) 0.71275(18) 0.18046(14) 0.0148(5) Uani 1 1 d . . . . .
C23 C 0.97330(14) 0.7937(2) 0.14294(15) 0.0207(6) Uani 1 1 d . . . . .
H23 H 1.009903 0.796631 0.136216 0.025 Uiso 1 1 calc R U . . .
C24 C 0.93422(15) 0.8655(2) 0.12556(16) 0.0233(6) Uani 1 1 d . . . . .
H24 H 0.944088 0.917725 0.107115 0.028 Uiso 1 1 calc R U . . .
C26 C 0.86575(13) 0.78488(19) 0.16171(14) 0.0176(5) Uani 1 1 d . . . . .
H26 H 0.828553 0.781898 0.167133 0.021 Uiso 1 1 calc R U . . .
C25 C 0.88070(14) 0.86109(19) 0.13511(15) 0.0212(6) Uani 1 1 d . . . . .
H25 H 0.854055 0.910565 0.123373 0.025 Uiso 1 1 calc R U . . .
C27 C 0.68626(12) 0.61723(19) 0.28120(14) 0.0155(5) Uani 1 1 d . . . . .
C28 C 0.63727(13) 0.5866(2) 0.29466(15) 0.0211(6) Uani 1 1 d . . . . .
H28 H 0.626846 0.525497 0.289238 0.025 Uiso 1 1 calc R U . . .
C29 C 0.60413(15) 0.6452(3) 0.31583(18) 0.0307(7) Uani 1 1 d . . . . .
H29 H 0.571285 0.623847 0.325489 0.037 Uiso 1 1 calc R U . . .
C30 C 0.61817(15) 0.7353(3) 0.32323(18) 0.0296(7) Uani 1 1 d . . . . .
H30 H 0.595513 0.774845 0.338639 0.036 Uiso 1 1 calc R U . . .
C31 C 0.66524(14) 0.7666(2) 0.30801(16) 0.0242(6) Uani 1 1 d . . . . .
H31 H 0.674259 0.828177 0.311866 0.029 Uiso 1 1 calc R U . . .
C32 C 0.69971(13) 0.7084(2) 0.28697(14) 0.0171(5) Uani 1 1 d . . . . .
C33 C 0.82247(13) 0.77747(18) 0.34899(14) 0.0163(5) Uani 1 1 d . . . . .
C34 C 0.81616(14) 0.7680(2) 0.41195(15) 0.0208(6) Uani 1 1 d . . . . .
H34 H 0.779105 0.746725 0.411989 0.025 Uiso 1 1 calc R U . . .
C35 C 0.86412(15) 0.7897(2) 0.47467(16) 0.0245(6) Uani 1 1 d . . . . .
H35 H 0.859742 0.782603 0.517448 0.029 Uiso 1 1 calc R U . . .
C36 C 0.91794(15) 0.8215(2) 0.47534(16) 0.0243(6) Uani 1 1 d . . . . .
H36 H 0.950366 0.836816 0.518316 0.029 Uiso 1 1 calc R U . . .
C37 C 0.92442(14) 0.8308(2) 0.41313(16) 0.0223(6) Uani 1 1 d . . . . .
H37 H 0.961318 0.853245 0.413395 0.027 Uiso 1 1 calc R U . . .
C38 C 0.87743(13) 0.80768(19) 0.35021(15) 0.0185(5) Uani 1 1 d . . . . .
H38 H 0.882803 0.812482 0.307847 0.022 Uiso 1 1 calc R U . . .
C39 C 0.73382(14) 0.84618(19) 0.21720(15) 0.0195(6) Uani 1 1 d . . . . .
C40 C 0.76779(16) 0.9222(2) 0.2274(2) 0.0345(8) Uani 1 1 d . . . . .
H40 H 0.807525 0.924223 0.263597 0.041 Uiso 1 1 calc R U . . .
C41 C 0.74446(17) 0.9964(2) 0.1851(2) 0.0371(9) Uani 1 1 d . . . . .
H41 H 0.768894 1.047907 0.192109 0.044 Uiso 1 1 calc R U . . .
C42 C 0.68763(19) 0.9959(2) 0.13437(19) 0.0340(8) Uani 1 1 d . . . . .
H42 H 0.672268 1.046439 0.105527 0.041 Uiso 1 1 calc R U . . .
C43 C 0.6521(3) 0.9215(3) 0.1248(3) 0.075(2) Uani 1 1 d . . . . .
H43 H 0.611505 0.921209 0.090466 0.090 Uiso 1 1 calc R U . . .
C44 C 0.6758(2) 0.8472(3) 0.1653(2) 0.0641(17) Uani 1 1 d . . . . .
H44 H 0.651452 0.795404 0.157121 0.077 Uiso 1 1 calc R U . . .
C45 C 0.76672(12) 0.38662(18) 0.17999(14) 0.0157(5) Uani 1 1 d . . . . .
C46 C 0.78144(14) 0.3764(2) 0.12251(16) 0.0228(6) Uani 1 1 d . . . . .
H46 H 0.803006 0.421826 0.110948 0.027 Uiso 1 1 calc R U . . .
C47 C 0.76471(16) 0.3002(2) 0.08221(18) 0.0295(7) Uani 1 1 d . . . . .
H47 H 0.775166 0.293624 0.043357 0.035 Uiso 1 1 calc R U . . .
C48 C 0.73310(18) 0.2339(2) 0.09796(19) 0.0334(8) Uani 1 1 d . . . . .
H48 H 0.722038 0.181732 0.070200 0.040 Uiso 1 1 calc R U . . .
C49 C 0.71744(16) 0.2433(2) 0.15430(17) 0.0276(7) Uani 1 1 d . . . . .
H49 H 0.695075 0.197875 0.164596 0.033 Uiso 1 1 calc R U . . .
C50 C 0.73424(14) 0.31901(19) 0.19606(15) 0.0193(6) Uani 1 1 d . . . . .
C51 C 0.7312(3) 0.2293(4) 0.3168(5) 0.0182(13) Uani 0.598(3) 1 d D . P A 1
C52 C 0.7734(7) 0.2246(7) 0.3859(5) 0.0249(17) Uani 0.598(3) 1 d D . P A 1
H52 H 0.793315 0.276745 0.409646 0.030 Uiso 0.598(3) 1 calc R U P A 1
C53 C 0.7866(5) 0.1423(7) 0.4205(5) 0.0344(18) Uani 0.598(3) 1 d D . P A 1
H53 H 0.816680 0.138812 0.466948 0.041 Uiso 0.598(3) 1 calc R U P A 1
C54 C 0.7560(4) 0.0662(5) 0.3874(4) 0.0409(19) Uani 0.598(3) 1 d D . P A 1
H54 H 0.765464 0.010824 0.410991 0.049 Uiso 0.598(3) 1 calc R U P A 1
C55 C 0.7115(4) 0.0713(4) 0.3197(4) 0.0408(15) Uani 0.598(3) 1 d D . P A 1
H55 H 0.690038 0.019587 0.296966 0.049 Uiso 0.598(3) 1 calc R U P A 1
C56 C 0.6985(3) 0.1530(4) 0.2851(3) 0.0290(11) Uani 0.598(3) 1 d D . P A 1
H56 H 0.667010 0.156848 0.239504 0.035 Uiso 0.598(3) 1 calc R U P A 1
C51' C 0.7127(4) 0.2326(7) 0.3115(7) 0.0182(13) Uani 0.402(3) 1 d D . P A 2
C52' C 0.7643(11) 0.2145(11) 0.3704(9) 0.0249(17) Uani 0.402(3) 1 d D . P A 2
H52' H 0.795135 0.257902 0.389995 0.030 Uiso 0.402(3) 1 calc R U P A 2
C53' C 0.7700(8) 0.1298(11) 0.4008(8) 0.0344(18) Uani 0.402(3) 1 d D . P A 2
H53' H 0.804169 0.116107 0.442633 0.041 Uiso 0.402(3) 1 calc R U P A 2
C54' C 0.7259(5) 0.0672(8) 0.3694(7) 0.0409(19) Uani 0.402(3) 1 d D . P A 2
H54' H 0.731434 0.008826 0.387911 0.049 Uiso 0.402(3) 1 calc R U P A 2
C55' C 0.6736(6) 0.0874(6) 0.3116(5) 0.0408(15) Uani 0.402(3) 1 d D . P A 2
H55' H 0.642157 0.044756 0.292933 0.049 Uiso 0.402(3) 1 calc R U P A 2
C56' C 0.6673(5) 0.1705(6) 0.2810(5) 0.0290(11) Uani 0.402(3) 1 d D . P A 2
H56' H 0.632515 0.184404 0.239878 0.035 Uiso 0.402(3) 1 calc R U P A 2
C57 C 0.6370(4) 0.3484(5) 0.2308(6) 0.0162(14) Uani 0.598(3) 1 d D . P A 1
C58 C 0.6006(3) 0.3182(4) 0.2634(3) 0.0254(11) Uani 0.598(3) 1 d D . P A 1
H58 H 0.617814 0.285727 0.305901 0.030 Uiso 0.598(3) 1 calc R U P A 1
C59 C 0.5385(3) 0.3360(5) 0.2331(4) 0.0374(14) Uani 0.598(3) 1 d D . P A 1
H59 H 0.513491 0.314609 0.255044 0.045 Uiso 0.598(3) 1 calc R U P A 1
C60 C 0.5128(3) 0.3835(6) 0.1725(4) 0.0423(17) Uani 0.598(3) 1 d D . P A 1
H60 H 0.470360 0.394718 0.152292 0.051 Uiso 0.598(3) 1 calc R U P A 1
C61 C 0.5491(5) 0.4148(7) 0.1414(7) 0.038(2) Uani 0.598(3) 1 d D . P A 1
H61 H 0.531921 0.450284 0.100498 0.046 Uiso 0.598(3) 1 calc R U P A 1
C62 C 0.6101(5) 0.3955(7) 0.1685(7) 0.025(2) Uani 0.598(3) 1 d D . P A 1
H62 H 0.634036 0.414371 0.144611 0.030 Uiso 0.598(3) 1 calc R U P A 1
C57' C 0.6290(7) 0.3706(9) 0.2285(9) 0.0162(14) Uani 0.402(3) 1 d D . P A 2
C58' C 0.5917(4) 0.3556(6) 0.2635(5) 0.0254(11) Uani 0.402(3) 1 d D . P A 2
H58' H 0.607217 0.325518 0.307155 0.030 Uiso 0.402(3) 1 calc R U P A 2
C59' C 0.5315(4) 0.3848(8) 0.2347(6) 0.0374(14) Uani 0.402(3) 1 d D . P A 2
H59' H 0.506260 0.376453 0.259139 0.045 Uiso 0.402(3) 1 calc R U P A 2
C60' C 0.5096(5) 0.4254(8) 0.1710(7) 0.0423(17) Uani 0.402(3) 1 d D . P A 2
H60' H 0.468276 0.443308 0.150285 0.051 Uiso 0.402(3) 1 calc R U P A 2
C61' C 0.5460(8) 0.4406(14) 0.1365(11) 0.038(2) Uani 0.402(3) 1 d D . P A 2
H61' H 0.529567 0.468186 0.091809 0.046 Uiso 0.402(3) 1 calc R U P A 2
C62' C 0.6064(9) 0.4165(14) 0.1657(11) 0.025(2) Uani 0.402(3) 1 d D . P A 2
H62' H 0.632200 0.431166 0.143095 0.030 Uiso 0.402(3) 1 calc R U P A 2
C63 C 0.9215(2) 1.0616(3) 0.3485(2) 0.0416(9) Uani 1 1 d . . . . .
H63 H 0.934446 1.033603 0.392864 0.050 Uiso 1 1 calc R U . . .
C64 C 0.92833(16) 1.0189(2) 0.2940(2) 0.0340(8) Uani 1 1 d . . . . .
H64 H 0.946050 0.961579 0.300660 0.041 Uiso 1 1 calc R U . . .
C65 C 0.90939(16) 1.0597(2) 0.2298(2) 0.0319(8) Uani 1 1 d . . . . .
H65 H 0.914384 1.030624 0.192214 0.038 Uiso 1 1 calc R U . . .
C66 C 0.88309(16) 1.1429(2) 0.2198(2) 0.0350(8) Uani 1 1 d . . . . .
H66 H 0.869567 1.170456 0.175276 0.042 Uiso 1 1 calc R U . . .
C67 C 0.87647(16) 1.1858(2) 0.2742(2) 0.0360(8) Uani 1 1 d . . . . .
H67 H 0.858749 1.243172 0.267380 0.043 Uiso 1 1 calc R U . . .
C68 C 0.89568(18) 1.1452(3) 0.3386(2) 0.0381(9) Uani 1 1 d . . . . .
H68 H 0.891213 1.174708 0.376317 0.046 Uiso 1 1 calc R U . . .
C69 C 0.4767(4) 0.4965(6) 0.3128(4) 0.0552(17) Uani 0.598(3) 1 d D . P A 1
H69 H 0.468430 0.467125 0.269793 0.066 Uiso 0.598(3) 1 calc R U P A 1
C70 C 0.5121(4) 0.4553(7) 0.3761(5) 0.060(2) Uani 0.598(3) 1 d D . P A 1
H70 H 0.526549 0.396773 0.376041 0.072 Uiso 0.598(3) 1 calc R U P A 1
C71 C 0.5253(4) 0.4962(7) 0.4349(4) 0.059(2) Uani 0.598(3) 1 d D . P A 1
H71 H 0.551568 0.468639 0.477155 0.071 Uiso 0.598(3) 1 calc R U P A 1
C72 C 0.5015(4) 0.5811(6) 0.4374(5) 0.0624(19) Uani 0.598(3) 1 d D . P A 1
H72 H 0.508957 0.608019 0.481148 0.075 Uiso 0.598(3) 1 calc R U P A 1
C74 C 0.4541(4) 0.5791(6) 0.3134(5) 0.058(2) Uani 0.598(3) 1 d D . P A 1
H74 H 0.428897 0.606182 0.270384 0.070 Uiso 0.598(3) 1 calc R U P A 1
C73 C 0.4673(4) 0.6246(7) 0.3759(5) 0.055(2) Uani 0.598(3) 1 d D . P A 1
H73 H 0.453236 0.683363 0.376147 0.065 Uiso 0.598(3) 1 calc R U P A 1
C69' C 0.4788(5) 0.4910(9) 0.3785(6) 0.0552(17) Uani 0.402(3) 1 d D . P A 2
H69' H 0.458986 0.436814 0.359331 0.066 Uiso 0.402(3) 1 calc R U P A 2
C70' C 0.5427(6) 0.4939(11) 0.4200(8) 0.060(2) Uani 0.402(3) 1 d D . P A 2
H70' H 0.566397 0.441641 0.427244 0.072 Uiso 0.402(3) 1 calc R U P A 2
C71' C 0.5680(5) 0.5679(9) 0.4476(6) 0.059(2) Uani 0.402(3) 1 d D . P A 2
H71' H 0.610135 0.567665 0.476887 0.071 Uiso 0.402(3) 1 calc R U P A 2
C72' C 0.5371(6) 0.6471(9) 0.4369(7) 0.0624(19) Uani 0.402(3) 1 d D . P A 2
H72' H 0.558348 0.699696 0.457831 0.075 Uiso 0.402(3) 1 calc R U P A 2
C73' C 0.4472(5) 0.5690(8) 0.3672(7) 0.055(2) Uani 0.402(3) 1 d D . P A 2
H73' H 0.404789 0.568877 0.339157 0.065 Uiso 0.402(3) 1 calc R U P A 2
C74' C 0.4766(6) 0.6507(11) 0.3968(8) 0.058(2) Uani 0.402(3) 1 d D . P A 2
H74' H 0.454709 0.704887 0.388689 0.070 Uiso 0.402(3) 1 calc R U P A 2
C75 C 0.5097(6) 0.2201(18) 0.4334(7) 0.070(3) Uani 0.598(3) 1 d D . P A 1
H75 H 0.483896 0.251713 0.449686 0.083 Uiso 0.598(3) 1 calc R U P A 1
C76 C 0.5718(5) 0.2226(8) 0.4722(5) 0.073(3) Uani 0.598(3) 1 d D . P A 1
H76 H 0.588717 0.255500 0.514486 0.088 Uiso 0.598(3) 1 calc R U P A 1
C77 C 0.6079(4) 0.1768(8) 0.4482(6) 0.070(3) Uani 0.598(3) 1 d D . P A 1
H77 H 0.650443 0.174961 0.475157 0.084 Uiso 0.598(3) 1 calc R U P A 1
C78 C 0.5832(4) 0.1325(9) 0.3847(5) 0.067(2) Uani 0.598(3) 1 d D . P A 1
H78 H 0.608746 0.104183 0.366451 0.080 Uiso 0.598(3) 1 calc R U P A 1
C79 C 0.5210(4) 0.1303(6) 0.3485(4) 0.0543(18) Uani 0.598(3) 1 d D . P A 1
H79 H 0.503680 0.097780 0.306105 0.065 Uiso 0.598(3) 1 calc R U P A 1
C80 C 0.4845(4) 0.1738(7) 0.3726(6) 0.058(3) Uani 0.598(3) 1 d D . P A 1
H80 H 0.441700 0.171967 0.347419 0.070 Uiso 0.598(3) 1 calc R U P A 1
C75' C 0.4928(10) 0.233(3) 0.4317(10) 0.070(3) Uani 0.402(3) 1 d D . P A 2
H75' H 0.461341 0.265470 0.437619 0.083 Uiso 0.402(3) 1 calc R U P A 2
C76' C 0.5425(7) 0.2051(11) 0.4894(8) 0.073(3) Uani 0.402(3) 1 d D . P A 2
H76' H 0.543187 0.210974 0.534816 0.088 Uiso 0.402(3) 1 calc R U P A 2
C77' C 0.5903(6) 0.1690(12) 0.4809(7) 0.070(3) Uani 0.402(3) 1 d D . P A 2
H77' H 0.625105 0.151569 0.520820 0.084 Uiso 0.402(3) 1 calc R U P A 2
C78' C 0.5891(7) 0.1573(14) 0.4156(8) 0.067(2) Uani 0.402(3) 1 d D . P A 2
H78' H 0.623084 0.132881 0.409864 0.080 Uiso 0.402(3) 1 calc R U P A 2
C79' C 0.5370(6) 0.1819(10) 0.3577(6) 0.0543(18) Uani 0.402(3) 1 d D . P A 2
H79' H 0.535584 0.175032 0.311958 0.065 Uiso 0.402(3) 1 calc R U P A 2
C80' C 0.4887(6) 0.2154(10) 0.3665(9) 0.058(3) Uani 0.402(3) 1 d D . P A 2
H80' H 0.451855 0.226461 0.326986 0.070 Uiso 0.402(3) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Ti1 O3 107.65(10) . . ?
N1 Ti1 O2 110.39(10) . . ?
O3 Ti1 O2 78.75(8) . . ?
N1 Ti1 O1 173.58(10) . . ?
O3 Ti1 O1 77.37(8) . . ?
O2 Ti1 O1 74.20(7) . . ?
N1 Ti1 P1 101.72(9) . . ?
O3 Ti1 P1 94.28(6) . . ?
O2 Ti1 P1 147.78(6) . . ?
O1 Ti1 P1 73.59(5) . . ?
N1 Ti1 P2 99.64(9) . . ?
O3 Ti1 P2 147.46(6) . . ?
O2 Ti1 P2 75.31(6) . . ?
O1 Ti1 P2 76.92(5) . . ?
P1 Ti1 P2 97.25(3) . . ?
N1 Ti1 Ti2 143.61(8) . . ?
O3 Ti1 Ti2 50.09(6) . . ?
O2 Ti1 Ti2 44.51(5) . . ?
O1 Ti1 Ti2 42.78(5) . . ?
P1 Ti1 Ti2 107.75(2) . . ?
P2 Ti1 Ti2 97.37(2) . . ?
N1 C1 C3 110.0(3) . . ?
N1 C1 C2 108.3(3) . . ?
C3 C1 C2 110.8(4) . . ?
N1 C1 C4 109.2(3) . . ?
C3 C1 C4 111.0(4) . . ?
C2 C1 C4 107.4(4) . . ?
C9 O1 Ti2 132.90(17) . . ?
C9 O1 Ti1 128.05(16) . . ?
Ti2 O1 Ti1 89.73(7) . . ?
C14 P1 C21 107.93(13) . . ?
C14 P1 C15 107.02(13) . . ?
C21 P1 C15 104.72(12) . . ?
C14 P1 Ti1 101.70(9) . . ?
C21 P1 Ti1 124.08(9) . . ?
C15 P1 Ti1 110.39(9) . . ?
C1 N1 Ti1 177.7(2) . . ?
N2 Ti2 O1 113.62(10) . . ?
N2 Ti2 O2 100.55(10) . . ?
O1 Ti2 O2 77.20(8) . . ?
N2 Ti2 O3 167.63(10) . . ?
O1 Ti2 O3 74.00(7) . . ?
O2 Ti2 O3 70.97(7) . . ?
N2 Ti2 Cl1 102.12(8) . . ?
O1 Ti2 Cl1 91.26(6) . . ?
O2 Ti2 Cl1 157.18(6) . . ?
O3 Ti2 Cl1 87.03(6) . . ?
N2 Ti2 P3 98.57(8) . . ?
O1 Ti2 P3 146.88(6) . . ?
O2 Ti2 P3 89.90(6) . . ?
O3 Ti2 P3 72.97(5) . . ?
Cl1 Ti2 P3 89.33(3) . . ?
N2 Ti2 Ti1 136.97(8) . . ?
O1 Ti2 Ti1 47.50(5) . . ?
O2 Ti2 Ti1 43.57(5) . . ?
O3 Ti2 Ti1 41.01(5) . . ?
Cl1 Ti2 Ti1 114.75(3) . . ?
P3 Ti2 Ti1 103.07(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C27 O2 Ti1 127.07(17) . . ?
C27 O2 Ti2 125.33(16) . . ?
Ti1 O2 Ti2 91.92(8) . . ?
C32 P2 C33 105.55(13) . . ?
C32 P2 C39 102.82(14) . . ?
C33 P2 C39 105.42(13) . . ?
C32 P2 Ti1 95.84(10) . . ?
C33 P2 Ti1 118.37(9) . . ?
C39 P2 Ti1 125.19(10) . . ?
C5 N2 Ti2 176.5(2) . . ?
C57 P3 C50 102.1(3) . . ?
C50 P3 C51' 110.0(5) . . ?
C57 P3 C51 106.5(3) . . ?
C50 P3 C51 104.1(3) . . ?
C50 P3 C57' 104.2(5) . . ?
C51' P3 C57' 101.4(5) . . ?
C57 P3 Ti2 121.4(3) . . ?
C50 P3 Ti2 101.41(10) . . ?
C51' P3 Ti2 126.0(4) . . ?
C51 P3 Ti2 118.2(2) . . ?
C57' P3 Ti2 112.2(5) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C45 O3 Ti1 137.62(18) . . ?
C45 O3 Ti2 125.03(17) . . ?
Ti1 O3 Ti2 88.90(7) . . ?
O1 C9 C10 120.6(2) . . ?
O1 C9 C14 120.2(2) . . ?
C10 C9 C14 119.2(2) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C5 C8 109.1(2) . . ?
N2 C5 C7 108.4(2) . . ?
C8 C5 C7 110.2(2) . . ?
N2 C5 C6 109.0(2) . . ?
C8 C5 C6 110.2(3) . . ?
C7 C5 C6 109.9(2) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C14 C9 119.5(3) . . ?
C13 C14 P1 124.7(2) . . ?
C9 C14 P1 115.8(2) . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C16 C15 C20 119.4(3) . . ?
C16 C15 P1 120.5(2) . . ?
C20 C15 P1 119.6(2) . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C26 C21 C22 119.4(3) . . ?
C26 C21 P1 117.7(2) . . ?
C22 C21 P1 122.9(2) . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
O2 C27 C28 120.2(3) . . ?
O2 C27 C32 120.5(2) . . ?
C28 C27 C32 119.3(3) . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 119.7(3) . . ?
C31 C32 P2 123.5(2) . . ?
C27 C32 P2 116.7(2) . . ?
C38 C33 C34 119.1(3) . . ?
C38 C33 P2 119.4(2) . . ?
C34 C33 P2 121.4(2) . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C40 C39 C44 117.6(3) . . ?
C40 C39 P2 123.7(3) . . ?
C44 C39 P2 118.7(3) . . ?
C39 C40 C41 120.7(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.5(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C44 119.7(4) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C39 C44 C43 121.7(4) . . ?
C39 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
O3 C45 C46 120.6(3) . . ?
O3 C45 C50 120.3(2) . . ?
C46 C45 C50 119.2(3) . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 119.9(3) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.5(3) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C45 119.4(3) . . ?
C49 C50 P3 123.7(2) . . ?
C45 C50 P3 116.9(2) . . ?
C52 C51 C56 118.9(6) . . ?
C52 C51 P3 119.8(6) . . ?
C56 C51 P3 121.2(5) . . ?
C51 C52 C53 119.8(7) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 120.7(7) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 119.7(6) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 119.6(6) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C51 121.0(6) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C52' C51' C56' 122.4(10) . . ?
C52' C51' P3 113.8(10) . . ?
C56' C51' P3 123.1(8) . . ?
C51' C52' C53' 118.1(13) . . ?
C51' C52' H52' 121.0 . . ?
C53' C52' H52' 121.0 . . ?
C54' C53' C52' 119.6(12) . . ?
C54' C53' H53' 120.2 . . ?
C52' C53' H53' 120.2 . . ?
C53' C54' C55' 121.3(10) . . ?
C53' C54' H54' 119.3 . . ?
C55' C54' H54' 119.3 . . ?
C54' C55' C56' 119.6(10) . . ?
C54' C55' H55' 120.2 . . ?
C56' C55' H55' 120.2 . . ?
C51' C56' C55' 118.8(9) . . ?
C51' C56' H56' 120.6 . . ?
C55' C56' H56' 120.6 . . ?
C58 C57 C62 118.7(8) . . ?
C58 C57 P3 121.2(7) . . ?
C62 C57 P3 119.8(7) . . ?
C57 C58 C59 119.3(6) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C60 C59 C58 121.4(6) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 C61 119.1(7) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C60 C61 C62 120.8(8) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C61 C62 C57 120.6(9) . . ?
C61 C62 H62 119.7 . . ?
C57 C62 H62 119.7 . . ?
C62' C57' C58' 119.4(12) . . ?
C62' C57' P3 119.2(10) . . ?
C58' C57' P3 121.2(10) . . ?
C57' C58' C59' 120.1(10) . . ?
C57' C58' H58' 119.9 . . ?
C59' C58' H58' 119.9 . . ?
C60' C59' C58' 119.0(9) . . ?
C60' C59' H59' 120.5 . . ?
C58' C59' H59' 120.5 . . ?
C61' C60' C59' 121.1(11) . . ?
C61' C60' H60' 119.4 . . ?
C59' C60' H60' 119.4 . . ?
C60' C61' C62' 120.7(14) . . ?
C60' C61' H61' 119.7 . . ?
C62' C61' H61' 119.7 . . ?
C61' C62' C57' 119.4(14) . . ?
C61' C62' H62' 120.3 . . ?
C57' C62' H62' 120.3 . . ?
C64 C63 C68 120.0(4) . . ?
C64 C63 H63 120.0 . . ?
C68 C63 H63 120.0 . . ?
C65 C64 C63 119.8(3) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.1(4) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C67 C66 C65 120.3(4) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C66 C67 C68 119.6(4) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C67 C68 C63 120.2(4) . . ?
C67 C68 H68 119.9 . . ?
C63 C68 H68 119.9 . . ?
C74 C69 C70 119.4(9) . . ?
C74 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
C71 C70 C69 120.5(9) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C70 C71 C72 121.4(8) . . ?
C70 C71 H71 119.3 . . ?
C72 C71 H71 119.3 . . ?
C73 C72 C71 119.6(8) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C69 C74 C73 121.3(8) . . ?
C69 C74 H74 119.4 . . ?
C73 C74 H74 119.4 . . ?
C72 C73 C74 117.5(9) . . ?
C72 C73 H73 121.2 . . ?
C74 C73 H73 121.2 . . ?
C73' C69' C70' 117.7(12) . . ?
C73' C69' H69' 121.1 . . ?
C70' C69' H69' 121.1 . . ?
C71' C70' C69' 119.7(13) . . ?
C71' C70' H70' 120.1 . . ?
C69' C70' H70' 120.1 . . ?
C70' C71' C72' 123.5(12) . . ?
C70' C71' H71' 118.3 . . ?
C72' C71' H71' 118.3 . . ?
C74' C72' C71' 120.6(13) . . ?
C74' C72' H72' 119.7 . . ?
C71' C72' H72' 119.7 . . ?
C69' C73' C74' 121.5(12) . . ?
C69' C73' H73' 119.2 . . ?
C74' C73' H73' 119.2 . . ?
C72' C74' C73' 116.8(13) . . ?
C72' C74' H74' 121.6 . . ?
C73' C74' H74' 121.6 . . ?
C80 C75 C76 121.9(9) . . ?
C80 C75 H75 119.1 . . ?
C76 C75 H75 119.1 . . ?
C77 C76 C75 118.2(9) . . ?
C77 C76 H76 120.9 . . ?
C75 C76 H76 120.9 . . ?
C76 C77 C78 120.7(9) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C79 C78 C77 119.1(9) . . ?
C79 C78 H78 120.4 . . ?
C77 C78 H78 120.4 . . ?
C80 C79 C78 120.7(8) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C79 C80 C75 119.3(9) . . ?
C79 C80 H80 120.3 . . ?
C75 C80 H80 120.3 . . ?
C80' C75' C76' 120.1(15) . . ?
C80' C75' H75' 120.0 . . ?
C76' C75' H75' 120.0 . . ?
C77' C76' C75' 119.7(14) . . ?
C77' C76' H76' 120.2 . . ?
C75' C76' H76' 120.2 . . ?
C76' C77' C78' 120.8(13) . . ?
C76' C77' H77' 119.6 . . ?
C78' C77' H77' 119.6 . . ?
C77' C78' C79' 118.7(13) . . ?
C77' C78' H78' 120.7 . . ?
C79' C78' H78' 120.7 . . ?
C80' C79' C78' 120.2(12) . . ?
C80' C79' H79' 119.9 . . ?
C78' C79' H79' 119.9 . . ?
C79' C80' C75' 119.9(13) . . ?
C79' C80' H80' 120.0 . . ?
C75' C80' H80' 120.0 . . ?
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
Ti1 N1 1.710(2) . ?
Ti1 O3 1.974(2) . ?
Ti1 O2 2.0744(19) . ?
Ti1 O1 2.2177(19) . ?
Ti1 P1 2.6069(9) . ?
Ti1 P2 2.6840(9) . ?
Ti1 Ti2 3.0082(7) . ?
C1 N1 1.449(4) . ?
C1 C3 1.503(6) . ?
C1 C2 1.516(6) . ?
C1 C4 1.523(6) . ?
O1 C9 1.343(3) . ?
O1 Ti2 2.0430(19) . ?
P1 C14 1.808(3) . ?
P1 C21 1.818(3) . ?
P1 C15 1.821(3) . ?
Cl1 Ti2 2.3708(9) . ?
Ti2 N2 1.700(2) . ?
Ti2 O2 2.110(2) . ?
Ti2 O3 2.308(2) . ?
Ti2 P3 2.6201(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O2 C27 1.355(3) . ?
P2 C32 1.815(3) . ?
P2 C33 1.827(3) . ?
P2 C39 1.830(3) . ?
N2 C5 1.441(3) . ?
P3 C57 1.736(9) . ?
P3 C50 1.811(3) . ?
P3 C51' 1.817(10) . ?
P3 C51 1.859(7) . ?
P3 C57' 1.968(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O3 C45 1.346(3) . ?
C9 C10 1.402(4) . ?
C9 C14 1.407(4) . ?
C8 C5 1.530(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 C5 1.534(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 C5 1.535(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C14 C13 1.401(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.392(4) . ?
C15 C20 1.394(4) . ?
C16 C17 1.394(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(5) . ?
C17 H17 0.9500 . ?
C19 C20 1.385(4) . ?
C19 C18 1.390(5) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.394(4) . ?
C22 C21 1.401(4) . ?
C22 H22 0.9500 . ?
C21 C26 1.394(4) . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C26 C25 1.388(4) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
C27 C28 1.400(4) . ?
C27 C32 1.407(4) . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(4) . ?
C31 H31 0.9500 . ?
C33 C38 1.392(4) . ?
C33 C34 1.395(4) . ?
C34 C35 1.391(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.375(4) . ?
C39 C44 1.380(5) . ?
C40 C41 1.397(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.350(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.395(4) . ?
C45 C50 1.408(4) . ?
C46 C47 1.386(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(4) . ?
C49 H49 0.9500 . ?
C51 C52 1.392(9) . ?
C51 C56 1.401(8) . ?
C52 C53 1.408(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.401(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C51' C52' 1.377(13) . ?
C51' C56' 1.384(11) . ?
C52' C53' 1.410(13) . ?
C52' H52' 0.9500 . ?
C53' C54' 1.374(14) . ?
C53' H53' 0.9500 . ?
C54' C55' 1.380(13) . ?
C54' H54' 0.9500 . ?
C55' C56' 1.388(11) . ?
C55' H55' 0.9500 . ?
C56' H56' 0.9500 . ?
C57 C58 1.391(8) . ?
C57 C62 1.392(8) . ?
C58 C59 1.394(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.367(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.372(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.375(9) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C57' C62' 1.385(12) . ?
C57' C58' 1.393(12) . ?
C58' C59' 1.397(11) . ?
C58' H58' 0.9500 . ?
C59' C60' 1.365(13) . ?
C59' H59' 0.9500 . ?
C60' C61' 1.365(13) . ?
C60' H60' 0.9500 . ?
C61' C62' 1.380(13) . ?
C61' H61' 0.9500 . ?
C62' H62' 0.9500 . ?
C63 C64 1.378(6) . ?
C63 C68 1.386(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.385(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.374(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.380(6) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.363(11) . ?
C69 C70 1.396(11) . ?
C69 H69 0.9500 . ?
C70 C71 1.296(14) . ?
C70 H70 0.9500 . ?
C71 C72 1.414(12) . ?
C71 H71 0.9500 . ?
C72 C73 1.380(12) . ?
C72 H72 0.9500 . ?
C74 C73 1.397(12) . ?
C74 H74 0.9500 . ?
C73 H73 0.9500 . ?
C69' C73' 1.371(14) . ?
C69' C70' 1.427(15) . ?
C69' H69' 0.9500 . ?
C70' C71' 1.291(18) . ?
C70' H70' 0.9500 . ?
C71' C72' 1.379(15) . ?
C71' H71' 0.9500 . ?
C72' C74' 1.357(15) . ?
C72' H72' 0.9500 . ?
C73' C74' 1.431(16) . ?
C73' H73' 0.9500 . ?
C74' H74' 0.9500 . ?
C75 C80 1.360(14) . ?
C75 C76 1.383(15) . ?
C75 H75 0.9500 . ?
C76 C77 1.359(14) . ?
C76 H76 0.9500 . ?
C77 C78 1.387(12) . ?
C77 H77 0.9500 . ?
C78 C79 1.377(11) . ?
C78 H78 0.9500 . ?
C79 C80 1.350(11) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C75' C80' 1.356(16) . ?
C75' C76' 1.379(19) . ?
C75' H75' 0.9500 . ?
C76' C77' 1.348(18) . ?
C76' H76' 0.9500 . ?
C77' C78' 1.368(16) . ?
C77' H77' 0.9500 . ?
C78' C79' 1.396(14) . ?
C78' H78' 0.9500 . ?
C79' C80' 1.350(14) . ?
C79' H79' 0.9500 . ?
C80' H80' 0.9500 . ?
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
Ti2 O1 C9 C10 -51.0(3) . . . . ?
Ti1 O1 C9 C10 173.05(19) . . . . ?
Ti2 O1 C9 C14 130.6(2) . . . . ?
Ti1 O1 C9 C14 -5.4(3) . . . . ?
O1 C9 C10 C11 -178.2(3) . . . . ?
C14 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
O1 C9 C14 C13 177.3(2) . . . . ?
C10 C9 C14 C13 -1.2(4) . . . . ?
O1 C9 C14 P1 -2.6(3) . . . . ?
C10 C9 C14 P1 178.9(2) . . . . ?
C21 P1 C14 C13 -40.9(3) . . . . ?
C15 P1 C14 C13 71.3(3) . . . . ?
Ti1 P1 C14 C13 -172.9(2) . . . . ?
C21 P1 C14 C9 138.9(2) . . . . ?
C15 P1 C14 C9 -108.8(2) . . . . ?
Ti1 P1 C14 C9 7.0(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C9 C14 C13 C12 1.1(4) . . . . ?
P1 C14 C13 C12 -179.1(2) . . . . ?
C14 P1 C15 C16 33.1(3) . . . . ?
C21 P1 C15 C16 147.5(2) . . . . ?
Ti1 P1 C15 C16 -76.7(2) . . . . ?
C14 P1 C15 C20 -154.5(2) . . . . ?
C21 P1 C15 C20 -40.1(3) . . . . ?
Ti1 P1 C15 C20 95.6(2) . . . . ?
C20 C15 C16 C17 0.0(4) . . . . ?
P1 C15 C16 C17 172.3(2) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C20 C19 C18 C17 -1.0(5) . . . . ?
C18 C19 C20 C15 1.2(5) . . . . ?
C16 C15 C20 C19 -0.7(4) . . . . ?
P1 C15 C20 C19 -173.1(2) . . . . ?
C23 C22 C21 C26 1.3(4) . . . . ?
C23 C22 C21 P1 -179.4(2) . . . . ?
C14 P1 C21 C26 -104.1(2) . . . . ?
C15 P1 C21 C26 142.1(2) . . . . ?
Ti1 P1 C21 C26 14.3(3) . . . . ?
C14 P1 C21 C22 76.6(3) . . . . ?
C15 P1 C21 C22 -37.2(3) . . . . ?
Ti1 P1 C21 C22 -164.98(19) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C22 C21 C26 C25 -1.9(4) . . . . ?
P1 C21 C26 C25 178.8(2) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C21 C26 C25 C24 1.4(4) . . . . ?
Ti1 O2 C27 C28 158.4(2) . . . . ?
Ti2 O2 C27 C28 -75.6(3) . . . . ?
Ti1 O2 C27 C32 -21.3(4) . . . . ?
Ti2 O2 C27 C32 104.6(3) . . . . ?
O2 C27 C28 C29 177.9(3) . . . . ?
C32 C27 C28 C29 -2.3(4) . . . . ?
C27 C28 C29 C30 0.8(5) . . . . ?
C28 C29 C30 C31 1.1(5) . . . . ?
C29 C30 C31 C32 -1.6(5) . . . . ?
C30 C31 C32 C27 0.1(5) . . . . ?
C30 C31 C32 P2 -180.0(2) . . . . ?
O2 C27 C32 C31 -178.4(3) . . . . ?
C28 C27 C32 C31 1.9(4) . . . . ?
O2 C27 C32 P2 1.7(4) . . . . ?
C28 C27 C32 P2 -178.1(2) . . . . ?
C33 P2 C32 C31 69.5(3) . . . . ?
C39 P2 C32 C31 -40.7(3) . . . . ?
Ti1 P2 C32 C31 -168.9(2) . . . . ?
C33 P2 C32 C27 -110.5(2) . . . . ?
C39 P2 C32 C27 139.2(2) . . . . ?
Ti1 P2 C32 C27 11.1(2) . . . . ?
C32 P2 C33 C38 179.6(2) . . . . ?
C39 P2 C33 C38 -72.0(3) . . . . ?
Ti1 P2 C33 C38 73.9(2) . . . . ?
C32 P2 C33 C34 4.1(3) . . . . ?
C39 P2 C33 C34 112.5(3) . . . . ?
Ti1 P2 C33 C34 -101.5(2) . . . . ?
C38 C33 C34 C35 0.8(4) . . . . ?
P2 C33 C34 C35 176.3(2) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C34 C35 C36 C37 -0.7(5) . . . . ?
C35 C36 C37 C38 -0.6(5) . . . . ?
C36 C37 C38 C33 2.1(5) . . . . ?
C34 C33 C38 C37 -2.2(4) . . . . ?
P2 C33 C38 C37 -177.7(2) . . . . ?
C32 P2 C39 C40 136.1(3) . . . . ?
C33 P2 C39 C40 25.8(3) . . . . ?
Ti1 P2 C39 C40 -117.1(3) . . . . ?
C32 P2 C39 C44 -46.5(4) . . . . ?
C33 P2 C39 C44 -156.8(4) . . . . ?
Ti1 P2 C39 C44 60.3(4) . . . . ?
C44 C39 C40 C41 -1.7(6) . . . . ?
P2 C39 C40 C41 175.7(3) . . . . ?
C39 C40 C41 C42 1.5(6) . . . . ?
C40 C41 C42 C43 0.6(7) . . . . ?
C41 C42 C43 C44 -2.5(9) . . . . ?
C40 C39 C44 C43 -0.2(8) . . . . ?
P2 C39 C44 C43 -177.7(5) . . . . ?
C42 C43 C44 C39 2.3(10) . . . . ?
Ti1 O3 C45 C46 58.7(4) . . . . ?
Ti2 O3 C45 C46 -164.2(2) . . . . ?
Ti1 O3 C45 C50 -123.1(3) . . . . ?
Ti2 O3 C45 C50 14.0(4) . . . . ?
O3 C45 C46 C47 177.6(3) . . . . ?
C50 C45 C46 C47 -0.6(5) . . . . ?
C45 C46 C47 C48 0.4(5) . . . . ?
C46 C47 C48 C49 0.4(6) . . . . ?
C47 C48 C49 C50 -1.0(6) . . . . ?
C48 C49 C50 C45 0.8(5) . . . . ?
C48 C49 C50 P3 179.6(3) . . . . ?
O3 C45 C50 C49 -178.2(3) . . . . ?
C46 C45 C50 C49 0.0(4) . . . . ?
O3 C45 C50 P3 2.9(4) . . . . ?
C46 C45 C50 P3 -178.9(2) . . . . ?
C57 P3 C50 C49 -66.8(4) . . . . ?
C51' P3 C50 C49 31.8(5) . . . . ?
C51 P3 C50 C49 43.9(4) . . . . ?
C57' P3 C50 C49 -76.2(5) . . . . ?
Ti2 P3 C50 C49 167.2(3) . . . . ?
C57 P3 C50 C45 112.0(3) . . . . ?
C51' P3 C50 C45 -149.4(4) . . . . ?
C51 P3 C50 C45 -137.3(3) . . . . ?
C57' P3 C50 C45 102.6(5) . . . . ?
Ti2 P3 C50 C45 -14.0(2) . . . . ?
C57 P3 C51 C52 -131.7(12) . . . . ?
C50 P3 C51 C52 120.8(11) . . . . ?
Ti2 P3 C51 C52 9.3(12) . . . . ?
C57 P3 C51 C56 44.0(7) . . . . ?
C50 P3 C51 C56 -63.5(6) . . . . ?
Ti2 P3 C51 C56 -175.0(5) . . . . ?
C56 C51 C52 C53 6(2) . . . . ?
P3 C51 C52 C53 -178.3(12) . . . . ?
C51 C52 C53 C54 -3(3) . . . . ?
C52 C53 C54 C55 -0.6(19) . . . . ?
C53 C54 C55 C56 0.8(13) . . . . ?
C54 C55 C56 C51 2.4(11) . . . . ?
C52 C51 C56 C55 -5.7(14) . . . . ?
P3 C51 C56 C55 178.5(6) . . . . ?
C50 P3 C51' C52' 100.1(17) . . . . ?
C57' P3 C51' C52' -150.0(17) . . . . ?
Ti2 P3 C51' C52' -21.6(19) . . . . ?
C50 P3 C51' C56' -70.7(11) . . . . ?
C57' P3 C51' C56' 39.2(13) . . . . ?
Ti2 P3 C51' C56' 167.7(8) . . . . ?
C56' C51' C52' C53' -1(4) . . . . ?
P3 C51' C52' C53' -172(2) . . . . ?
C51' C52' C53' C54' 3(4) . . . . ?
C52' C53' C54' C55' -5(3) . . . . ?
C53' C54' C55' C56' 5(2) . . . . ?
C52' C51' C56' C55' 1(2) . . . . ?
P3 C51' C56' C55' 171.0(9) . . . . ?
C54' C55' C56' C51' -3.1(17) . . . . ?
C50 P3 C57 C58 145.8(6) . . . . ?
C51 P3 C57 C58 36.8(8) . . . . ?
Ti2 P3 C57 C58 -102.6(6) . . . . ?
C50 P3 C57 C62 -40.4(8) . . . . ?
C51 P3 C57 C62 -149.3(8) . . . . ?
Ti2 P3 C57 C62 71.3(9) . . . . ?
C62 C57 C58 C59 -0.2(12) . . . . ?
P3 C57 C58 C59 173.7(6) . . . . ?
C57 C58 C59 C60 -0.9(11) . . . . ?
C58 C59 C60 C61 -0.5(14) . . . . ?
C59 C60 C61 C62 3.0(18) . . . . ?
C60 C61 C62 C57 -4(2) . . . . ?
C58 C57 C62 C61 2.7(17) . . . . ?
P3 C57 C62 C61 -171.3(10) . . . . ?
C62' C57' C58' C59' 2(2) . . . . ?
P3 C57' C58' C59' 175.9(9) . . . . ?
C57' C58' C59' C60' 2.1(18) . . . . ?
C58' C59' C60' C61' -2(2) . . . . ?
C59' C60' C61' C62' -1(3) . . . . ?
C60' C61' C62' C57' 5(3) . . . . ?
C58' C57' C62' C61' -5(3) . . . . ?
P3 C57' C62' C61' -179.4(17) . . . . ?
C68 C63 C64 C65 -0.1(6) . . . . ?
C63 C64 C65 C66 -0.5(5) . . . . ?
C64 C65 C66 C67 0.9(5) . . . . ?
C65 C66 C67 C68 -0.6(5) . . . . ?
C66 C67 C68 C63 -0.1(6) . . . . ?
C64 C63 C68 C67 0.4(6) . . . . ?
C74 C69 C70 C71 -2.5(14) . . . . ?
C69 C70 C71 C72 4.0(15) . . . . ?
C70 C71 C72 C73 -5.2(15) . . . . ?
C70 C69 C74 C73 2.1(14) . . . . ?
C71 C72 C73 C74 4.6(15) . . . . ?
C69 C74 C73 C72 -3.2(15) . . . . ?
C73' C69' C70' C71' 3(2) . . . . ?
C69' C70' C71' C72' -3(2) . . . . ?
C70' C71' C72' C74' 1(2) . . . . ?
C70' C69' C73' C74' -1(2) . . . . ?
C71' C72' C74' C73' 0(2) . . . . ?
C69' C73' C74' C72' -1(2) . . . . ?
C80 C75 C76 C77 0(3) . . . . ?
C75 C76 C77 C78 3(2) . . . . ?
C76 C77 C78 C79 -4.6(19) . . . . ?
C77 C78 C79 C80 3.0(17) . . . . ?
C78 C79 C80 C75 0(2) . . . . ?
C76 C75 C80 C79 -1(3) . . . . ?
C80' C75' C76' C77' 8(5) . . . . ?
C75' C76' C77' C78' -2(4) . . . . ?
C76' C77' C78' C79' -1(3) . . . . ?
C77' C78' C79' C80' -1(3) . . . . ?
C78' C79' C80' C75' 6(3) . . . . ?
C76' C75' C80' C79' -10(5) . . . . ?
