# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_tipyzdime
_audit_block_doi                 10.5517/ccdc.csd.cc1pmvjp
_database_code_depnum_ccdc_archive 'CCDC 1568213'
_audit_update_record             
;
2017-08-10 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Pz2Ti2
_chemical_name_common            tipyzdime
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H64 N4 O7 Ti2'
_chemical_formula_sum            'C31 H64 N4 O7 Ti2'
_chemical_formula_weight         700.66

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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   10.598(5)
_cell_length_b                   13.049(5)
_cell_length_c                   14.218(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 93.964(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1961.6(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    4271
_cell_measurement_theta_min      3.2440
_cell_measurement_theta_max      25.7420

_exptl_crystal_description       crystal
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.451
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0690
_diffrn_reflns_number            17870
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.872
_diffrn_reflns_theta_max         25.990
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             7414
_reflns_number_gt                6127
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     0.924
_reflns_Friedel_fraction_full    0.936

_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. 
;

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+0.1256P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2351 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.032(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7414
_refine_ls_number_parameters     448
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.37258(7) 0.34147(6) 0.45683(6) 0.0284(2) Uani 1 1 d . . . . .
Ti2 Ti 0.35724(7) 0.17124(6) 0.62079(6) 0.0270(2) Uani 1 1 d . . . . .
N1 N 0.1758(4) 0.3252(3) 0.3989(3) 0.0287(9) Uani 1 1 d . . . . .
N2 N 0.1021(4) 0.2496(3) 0.4328(3) 0.0283(10) Uani 1 1 d . . . . .
H2A H 0.1286 0.2045 0.4736 0.034 Uiso 1 1 calc R U . . .
N3 N 0.5387(4) 0.2577(3) 0.6156(3) 0.0296(9) Uani 1 1 d . . . . .
N4 N 0.5446(4) 0.3273(3) 0.5433(3) 0.0304(10) Uani 1 1 d . . . . .
O1 O 0.4336(3) 0.3285(3) 0.3423(3) 0.0380(9) Uani 1 1 d . . . . .
O2 O 0.3699(4) 0.4787(2) 0.4625(3) 0.0416(9) Uani 1 1 d . . . . .
O3 O 0.2927(3) 0.3166(2) 0.5797(2) 0.0278(8) Uani 1 1 d . . . . .
O4 O 0.3465(4) 0.1957(3) 0.7454(3) 0.0407(9) Uani 1 1 d . . . . .
O5 O 0.4380(3) 0.0499(3) 0.6305(3) 0.0408(9) Uani 1 1 d . . . . .
O6 O 0.1890(3) 0.1244(3) 0.5909(3) 0.0348(8) Uani 1 1 d . . . . .
O7 O 0.3688(3) 0.1881(2) 0.4758(2) 0.0259(7) Uani 1 1 d . . . . .
C1 C 0.1441(5) 0.4686(4) 0.2852(4) 0.0481(15) Uani 1 1 d . . . . .
H1A H 0.0754 0.4953 0.2449 0.072 Uiso 1 1 calc R U . . .
H1B H 0.1738 0.5204 0.3292 0.072 Uiso 1 1 calc R U . . .
H1C H 0.2118 0.4483 0.2476 0.072 Uiso 1 1 calc R U . . .
C2 C 0.0999(5) 0.3784(4) 0.3373(4) 0.0328(12) Uani 1 1 d . . . . .
C3 C -0.0211(5) 0.3357(4) 0.3322(4) 0.0401(13) Uani 1 1 d . . . . .
H3A H -0.0909 0.3576 0.2943 0.048 Uiso 1 1 calc R U . . .
C4 C -0.0165(4) 0.2547(4) 0.3944(4) 0.0358(12) Uani 1 1 d . . . . .
C5 C -0.1166(5) 0.1820(4) 0.4211(5) 0.0509(16) Uani 1 1 d . . . . .
H5A H -0.1948 0.1981 0.3861 0.076 Uiso 1 1 calc R U . . .
H5B H -0.0920 0.1132 0.4071 0.076 Uiso 1 1 calc R U . . .
H5C H -0.1274 0.1880 0.4874 0.076 Uiso 1 1 calc R U . . .
C6 C 0.6789(7) 0.1900(6) 0.7475(5) 0.069(2) Uani 1 1 d . . . . .
H6A H 0.6882 0.2311 0.8036 0.103 Uiso 1 1 calc R U . . .
H6B H 0.7557 0.1528 0.7402 0.103 Uiso 1 1 calc R U . . .
H6C H 0.6104 0.1427 0.7524 0.103 Uiso 1 1 calc R U . . .
C7 C 0.6516(5) 0.2579(4) 0.6640(4) 0.0375(14) Uani 1 1 d . . . . .
C8 C 0.7316(5) 0.3274(4) 0.6234(4) 0.0381(13) Uani 1 1 d . . . . .
H8A H 0.8151 0.3424 0.6429 0.046 Uiso 1 1 calc R U . . .
C9 C 0.6610(4) 0.3690(4) 0.5485(4) 0.0304(11) Uani 1 1 d . . . . .
C10 C 0.6995(5) 0.4486(5) 0.4802(4) 0.0455(14) Uani 1 1 d . . . . .
H10A H 0.7856 0.4684 0.4959 0.068 Uiso 1 1 calc R U . . .
H10B H 0.6920 0.4210 0.4175 0.068 Uiso 1 1 calc R U . . .
H10C H 0.6456 0.5074 0.4835 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4653(6) 0.3494(5) 0.2499(4) 0.0462(15) Uani 1 1 d . . . . .
H11A H 0.4655 0.4239 0.2409 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5961(7) 0.3094(6) 0.2357(6) 0.073(2) Uani 1 1 d . . . . .
H12A H 0.6173 0.3239 0.1725 0.110 Uiso 1 1 calc R U . . .
H12B H 0.6562 0.3421 0.2796 0.110 Uiso 1 1 calc R U . . .
H12C H 0.5982 0.2367 0.2461 0.110 Uiso 1 1 calc R U . . .
C13 C 0.3668(8) 0.3027(7) 0.1786(5) 0.086(3) Uani 1 1 d . . . . .
H13A H 0.3894 0.3175 0.1158 0.130 Uiso 1 1 calc R U . . .
H13B H 0.3639 0.2299 0.1875 0.130 Uiso 1 1 calc R U . . .
H13C H 0.2852 0.3315 0.1878 0.130 Uiso 1 1 calc R U . . .
C14 C 0.3993(5) 0.5848(4) 0.4658(5) 0.0494(16) Uani 1 1 d . . . . .
H14A H 0.4661 0.5953 0.5160 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4505(6) 0.6193(5) 0.3734(5) 0.0595(18) Uani 1 1 d . . . . .
H15A H 0.4699 0.6912 0.3768 0.089 Uiso 1 1 calc R U . . .
H15B H 0.5259 0.5814 0.3628 0.089 Uiso 1 1 calc R U . . .
H15C H 0.3881 0.6071 0.3225 0.089 Uiso 1 1 calc R U . . .
C16 C 0.2862(8) 0.6472(5) 0.4898(6) 0.075(2) Uani 1 1 d . . . . .
H16A H 0.3083 0.7186 0.4916 0.112 Uiso 1 1 calc R U . . .
H16B H 0.2180 0.6362 0.4429 0.112 Uiso 1 1 calc R U . . .
H16C H 0.2602 0.6265 0.5504 0.112 Uiso 1 1 calc R U . . .
C17 C 0.221(3) 0.379(2) 0.6445(18) 0.032(4) Uani 0.668(9) 1 d . . P A 1
H17A H 0.1906 0.3329 0.6923 0.038 Uiso 0.668(9) 1 calc R U P A 1
C18 C 0.307(2) 0.456(3) 0.694(3) 0.040(4) Uani 0.668(9) 1 d . . P A 1
H18A H 0.2600 0.4958 0.7360 0.059 Uiso 0.668(9) 1 calc R U P A 1
H18B H 0.3743 0.4205 0.7294 0.059 Uiso 0.668(9) 1 calc R U P A 1
H18C H 0.3420 0.4997 0.6484 0.059 Uiso 0.668(9) 1 calc R U P A 1
C19 C 0.1079(7) 0.4295(7) 0.5942(6) 0.046(2) Uani 0.668(9) 1 d . . P A 1
H19A H 0.0639 0.4693 0.6384 0.068 Uiso 0.668(9) 1 calc R U P A 1
H19B H 0.1352 0.4735 0.5454 0.068 Uiso 0.668(9) 1 calc R U P A 1
H19C H 0.0522 0.3780 0.5667 0.068 Uiso 0.668(9) 1 calc R U P A 1
C17' C 0.239(6) 0.395(5) 0.627(4) 0.032(4) Uani 0.332(9) 1 d . . P A 2
H17B H 0.2115 0.4459 0.5789 0.038 Uiso 0.332(9) 1 calc R U P A 2
C18' C 0.336(6) 0.449(7) 0.695(6) 0.040(4) Uani 0.332(9) 1 d . . P A 2
H18D H 0.2957 0.5037 0.7262 0.059 Uiso 0.332(9) 1 calc R U P A 2
H18E H 0.3711 0.4009 0.7402 0.059 Uiso 0.332(9) 1 calc R U P A 2
H18F H 0.4030 0.4768 0.6597 0.059 Uiso 0.332(9) 1 calc R U P A 2
C19' C 0.1238(16) 0.3537(14) 0.6645(14) 0.046(2) Uani 0.332(9) 1 d . . P A 2
H19D H 0.0831 0.4066 0.6983 0.068 Uiso 0.332(9) 1 calc R U P A 2
H19E H 0.0674 0.3298 0.6135 0.068 Uiso 0.332(9) 1 calc R U P A 2
H19F H 0.1458 0.2978 0.7064 0.068 Uiso 0.332(9) 1 calc R U P A 2
C20 C 0.3798(9) 0.1771(8) 0.8433(6) 0.051(2) Uani 0.713(8) 1 d . . P B 1
H20A H 0.4498 0.1279 0.8458 0.061 Uiso 0.713(8) 1 calc R U P B 1
C21 C 0.4299(11) 0.2712(8) 0.8894(7) 0.073(3) Uani 0.713(8) 1 d . . P B 1
H21A H 0.4518 0.2577 0.9549 0.110 Uiso 0.713(8) 1 calc R U P B 1
H21B H 0.5039 0.2932 0.8596 0.110 Uiso 0.713(8) 1 calc R U P B 1
H21C H 0.3668 0.3241 0.8838 0.110 Uiso 0.713(8) 1 calc R U P B 1
C22 C 0.2732(13) 0.1249(12) 0.8862(8) 0.083(4) Uani 0.713(8) 1 d . . P B 1
H22A H 0.2956 0.1125 0.9518 0.124 Uiso 0.713(8) 1 calc R U P B 1
H22B H 0.1994 0.1677 0.8800 0.124 Uiso 0.713(8) 1 calc R U P B 1
H22C H 0.2558 0.0609 0.8547 0.124 Uiso 0.713(8) 1 calc R U P B 1
C20' C 0.300(3) 0.200(2) 0.8325(16) 0.051(2) Uani 0.287(8) 1 d . . P B 2
H20B H 0.2080 0.1949 0.8212 0.061 Uiso 0.287(8) 1 calc R U P B 2
C21' C 0.343(4) 0.097(2) 0.879(2) 0.073(3) Uani 0.287(8) 1 d . . P B 2
H21D H 0.3144 0.0936 0.9417 0.110 Uiso 0.287(8) 1 calc R U P B 2
H21E H 0.3083 0.0412 0.8423 0.110 Uiso 0.287(8) 1 calc R U P B 2
H21F H 0.4340 0.0931 0.8826 0.110 Uiso 0.287(8) 1 calc R U P B 2
C22' C 0.320(3) 0.281(2) 0.8970(19) 0.083(4) Uani 0.287(8) 1 d . . P B 2
H22D H 0.2776 0.2666 0.9530 0.124 Uiso 0.287(8) 1 calc R U P B 2
H22E H 0.4090 0.2889 0.9130 0.124 Uiso 0.287(8) 1 calc R U P B 2
H22F H 0.2871 0.3437 0.8692 0.124 Uiso 0.287(8) 1 calc R U P B 2
C23 C 0.523(3) -0.037(3) 0.662(3) 0.047(3) Uani 0.358(13) 1 d . . P C 1
H23A H 0.5381 -0.0290 0.7303 0.057 Uiso 0.358(13) 1 calc R U P C 1
C24 C 0.448(3) -0.1269(19) 0.649(2) 0.075(4) Uani 0.358(13) 1 d . . P C 1
H24A H 0.3704 -0.1184 0.6795 0.112 Uiso 0.358(13) 1 calc R U P C 1
H24B H 0.4286 -0.1383 0.5827 0.112 Uiso 0.358(13) 1 calc R U P C 1
H24C H 0.4934 -0.1846 0.6757 0.112 Uiso 0.358(13) 1 calc R U P C 1
C25 C 0.647(3) -0.026(2) 0.624(2) 0.088(5) Uani 0.358(13) 1 d . . P C 1
H25A H 0.6814 0.0399 0.6402 0.132 Uiso 0.358(13) 1 calc R U P C 1
H25B H 0.7024 -0.0787 0.6491 0.132 Uiso 0.358(13) 1 calc R U P C 1
H25C H 0.6377 -0.0324 0.5561 0.132 Uiso 0.358(13) 1 calc R U P C 1
C23' C 0.4745(12) -0.0407(14) 0.6765(13) 0.047(3) Uani 0.642(13) 1 d . . P C 2
H23B H 0.4962 -0.0256 0.7432 0.057 Uiso 0.642(13) 1 calc R U P C 2
C24' C 0.3690(15) -0.1221(9) 0.6695(11) 0.075(4) Uani 0.642(13) 1 d . . P C 2
H24D H 0.3980 -0.1831 0.7019 0.112 Uiso 0.642(13) 1 calc R U P C 2
H24E H 0.2958 -0.0961 0.6977 0.112 Uiso 0.642(13) 1 calc R U P C 2
H24F H 0.3475 -0.1378 0.6044 0.112 Uiso 0.642(13) 1 calc R U P C 2
C25' C 0.5943(15) -0.0822(12) 0.6318(12) 0.088(5) Uani 0.642(13) 1 d . . P C 2
H25D H 0.6210 -0.1448 0.6625 0.132 Uiso 0.642(13) 1 calc R U P C 2
H25E H 0.5747 -0.0950 0.5659 0.132 Uiso 0.642(13) 1 calc R U P C 2
H25F H 0.6609 -0.0324 0.6392 0.132 Uiso 0.642(13) 1 calc R U P C 2
C26 C 0.1065(10) 0.0664(9) 0.6482(9) 0.038(2) Uani 0.639(9) 1 d . . P D 1
H26A H 0.1592 0.0383 0.7015 0.046 Uiso 0.639(9) 1 calc R U P D 1
C27 C 0.0092(10) 0.1353(10) 0.6885(9) 0.066(3) Uani 0.639(9) 1 d . . P D 1
H27A H -0.0444 0.0954 0.7261 0.099 Uiso 0.639(9) 1 calc R U P D 1
H27B H 0.0512 0.1872 0.7270 0.099 Uiso 0.639(9) 1 calc R U P D 1
H27C H -0.0412 0.1672 0.6380 0.099 Uiso 0.639(9) 1 calc R U P D 1
C28 C 0.0504(12) -0.0232(9) 0.5931(10) 0.069(4) Uani 0.639(9) 1 d . . P D 1
H28A H -0.0040 -0.0611 0.6316 0.103 Uiso 0.639(9) 1 calc R U P D 1
H28B H 0.0024 0.0014 0.5379 0.103 Uiso 0.639(9) 1 calc R U P D 1
H28C H 0.1171 -0.0670 0.5745 0.103 Uiso 0.639(9) 1 calc R U P D 1
C26' C 0.1435(19) 0.0323(17) 0.6290(16) 0.038(2) Uani 0.361(9) 1 d . . P D 2
H26B H 0.2037 0.0057 0.6784 0.046 Uiso 0.361(9) 1 calc R U P D 2
C27' C 0.021(2) 0.059(2) 0.6685(16) 0.066(3) Uani 0.361(9) 1 d . . P D 2
H27D H -0.0143 -0.0013 0.6954 0.099 Uiso 0.361(9) 1 calc R U P D 2
H27E H 0.0350 0.1102 0.7165 0.099 Uiso 0.361(9) 1 calc R U P D 2
H27F H -0.0367 0.0848 0.6191 0.099 Uiso 0.361(9) 1 calc R U P D 2
C28' C 0.121(2) -0.0460(16) 0.5495(18) 0.069(4) Uani 0.361(9) 1 d . . P D 2
H28D H 0.0900 -0.1087 0.5748 0.103 Uiso 0.361(9) 1 calc R U P D 2
H28E H 0.0597 -0.0195 0.5029 0.103 Uiso 0.361(9) 1 calc R U P D 2
H28F H 0.1989 -0.0590 0.5211 0.103 Uiso 0.361(9) 1 calc R U P D 2
C29 C 0.3975(16) 0.1190(8) 0.4068(11) 0.028(2) Uani 0.657(9) 1 d . . P E 1
H29A H 0.3804 0.1523 0.3454 0.033 Uiso 0.657(9) 1 calc R U P E 1
C30 C 0.534(2) 0.093(2) 0.4171(16) 0.042(4) Uani 0.657(9) 1 d . . P E 1
H30A H 0.5533 0.0454 0.3690 0.063 Uiso 0.657(9) 1 calc R U P E 1
H30B H 0.5828 0.1545 0.4109 0.063 Uiso 0.657(9) 1 calc R U P E 1
H30C H 0.5537 0.0634 0.4780 0.063 Uiso 0.657(9) 1 calc R U P E 1
C31 C 0.3189(8) 0.0226(7) 0.4076(7) 0.045(2) Uani 0.657(9) 1 d . . P E 1
H31A H 0.3426 -0.0225 0.3585 0.068 Uiso 0.657(9) 1 calc R U P E 1
H31B H 0.3331 -0.0109 0.4675 0.068 Uiso 0.657(9) 1 calc R U P E 1
H31C H 0.2310 0.0399 0.3973 0.068 Uiso 0.657(9) 1 calc R U P E 1
C29' C 0.407(4) 0.088(2) 0.422(2) 0.028(2) Uani 0.343(9) 1 d . . P E 2
H29B H 0.3988 0.0273 0.4614 0.033 Uiso 0.343(9) 1 calc R U P E 2
C30' C 0.550(6) 0.102(5) 0.394(4) 0.042(4) Uani 0.343(9) 1 d . . P E 2
H30D H 0.6059 0.1020 0.4500 0.063 Uiso 0.343(9) 1 calc R U P E 2
H30E H 0.5715 0.0465 0.3538 0.063 Uiso 0.343(9) 1 calc R U P E 2
H30F H 0.5577 0.1658 0.3612 0.063 Uiso 0.343(9) 1 calc R U P E 2
C31' C 0.3102(16) 0.0874(14) 0.3377(12) 0.045(2) Uani 0.343(9) 1 d . . P E 2
H31D H 0.3244 0.0288 0.2990 0.068 Uiso 0.343(9) 1 calc R U P E 2
H31E H 0.2266 0.0840 0.3595 0.068 Uiso 0.343(9) 1 calc R U P E 2
H31F H 0.3185 0.1488 0.3015 0.068 Uiso 0.343(9) 1 calc R U P E 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O2 1.793(3) . ?
Ti1 O1 1.801(4) . ?
Ti1 O3 2.019(4) . ?
Ti1 O7 2.021(3) . ?
Ti1 N4 2.136(4) . ?
Ti1 N1 2.199(4) . ?
Ti1 Ti2 3.2322(14) . ?
Ti2 O5 1.800(4) . ?
Ti2 O4 1.811(4) . ?
Ti2 O6 1.905(3) . ?
Ti2 O7 2.084(3) . ?
Ti2 O3 2.086(3) . ?
Ti2 N3 2.235(4) . ?
N1 C2 1.341(6) . ?
N1 N2 1.366(5) . ?
N2 C4 1.337(6) . ?
N2 H2A 0.8600 . ?
N3 C7 1.338(6) . ?
N3 N4 1.376(6) . ?
N4 C9 1.346(6) . ?
O1 C11 1.406(7) . ?
O2 C14 1.420(6) . ?
O3 C17' 1.37(7) . ?
O3 C17 1.48(3) . ?
O4 C20' 1.37(2) . ?
O4 C20 1.433(10) . ?
O5 C23' 1.393(18) . ?
O5 C23 1.50(4) . ?
O6 C26' 1.42(2) . ?
O6 C26 1.449(12) . ?
O7 C29 1.382(16) . ?
O7 C29' 1.58(3) . ?
C1 C2 1.484(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.395(7) . ?
C3 C4 1.377(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.491(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.494(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.394(8) . ?
C8 C9 1.371(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.496(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.508(9) . ?
C11 C13 1.531(9) . ?
C11 H11A 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.508(9) . ?
C14 C15 1.523(9) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.49(5) . ?
C17 C19 1.51(3) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17' C19' 1.47(4) . ?
C17' C18' 1.53(11) . ?
C17' H17B 0.9800 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20 C21 1.474(13) . ?
C20 C22 1.485(15) . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20' C22' 1.40(4) . ?
C20' C21' 1.56(4) . ?
C20' H20B 0.9800 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23 C24 1.42(4) . ?
C23 C25 1.46(4) . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23' C24' 1.54(2) . ?
C23' C25' 1.556(18) . ?
C23' H23B 0.9800 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26 C28 1.507(17) . ?
C26 C27 1.511(15) . ?
C26 H26A 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26' C27' 1.49(2) . ?
C26' C28' 1.53(3) . ?
C26' H26B 0.9800 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29 C30 1.48(3) . ?
C29 C31 1.509(17) . ?
C29 H29A 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29' C31' 1.53(4) . ?
C29' C30' 1.60(6) . ?
C29' H29B 0.9800 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 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
O2 Ti1 O1 98.18(19) . . ?
O2 Ti1 O3 96.48(17) . . ?
O1 Ti1 O3 164.82(15) . . ?
O2 Ti1 O7 169.39(17) . . ?
O1 Ti1 O7 92.28(16) . . ?
O3 Ti1 O7 73.23(13) . . ?
O2 Ti1 N4 94.38(16) . . ?
O1 Ti1 N4 99.60(17) . . ?
O3 Ti1 N4 83.13(15) . . ?
O7 Ti1 N4 82.02(15) . . ?
O2 Ti1 N1 95.49(16) . . ?
O1 Ti1 N1 92.46(16) . . ?
O3 Ti1 N1 82.22(15) . . ?
O7 Ti1 N1 85.83(14) . . ?
N4 Ti1 N1 163.16(16) . . ?
O2 Ti1 Ti2 130.71(14) . . ?
O1 Ti1 Ti2 128.81(13) . . ?
O3 Ti1 Ti2 38.79(9) . . ?
O7 Ti1 Ti2 38.76(9) . . ?
N4 Ti1 Ti2 66.96(12) . . ?
N1 Ti1 Ti2 96.32(11) . . ?
O5 Ti2 O4 98.13(19) . . ?
O5 Ti2 O6 99.65(16) . . ?
O4 Ti2 O6 98.83(17) . . ?
O5 Ti2 O7 96.24(16) . . ?
O4 Ti2 O7 163.79(16) . . ?
O6 Ti2 O7 86.07(15) . . ?
O5 Ti2 O3 165.01(16) . . ?
O4 Ti2 O3 94.14(16) . . ?
O6 Ti2 O3 86.87(15) . . ?
O7 Ti2 O3 70.59(13) . . ?
O5 Ti2 N3 92.33(16) . . ?
O4 Ti2 N3 93.19(16) . . ?
O6 Ti2 N3 161.60(15) . . ?
O7 Ti2 N3 78.74(14) . . ?
O3 Ti2 N3 78.37(14) . . ?
O5 Ti2 Ti1 127.77(13) . . ?
O4 Ti2 Ti1 126.43(14) . . ?
O6 Ti2 Ti1 98.79(11) . . ?
O7 Ti2 Ti1 37.37(9) . . ?
O3 Ti2 Ti1 37.33(10) . . ?
N3 Ti2 Ti1 62.81(10) . . ?
C2 N1 N2 105.8(4) . . ?
C2 N1 Ti1 134.8(3) . . ?
N2 N1 Ti1 119.2(3) . . ?
C4 N2 N1 111.4(4) . . ?
C4 N2 H2A 124.3 . . ?
N1 N2 H2A 124.3 . . ?
C7 N3 N4 107.3(4) . . ?
C7 N3 Ti2 136.5(4) . . ?
N4 N3 Ti2 116.2(3) . . ?
C9 N4 N3 108.4(4) . . ?
C9 N4 Ti1 137.6(4) . . ?
N3 N4 Ti1 114.0(3) . . ?
C11 O1 Ti1 162.0(4) . . ?
C14 O2 Ti1 166.4(4) . . ?
C17' O3 Ti1 121.0(18) . . ?
C17 O3 Ti1 135.6(8) . . ?
C17' O3 Ti2 133(2) . . ?
C17 O3 Ti2 119.9(9) . . ?
Ti1 O3 Ti2 103.87(15) . . ?
C20' O4 Ti2 161.0(11) . . ?
C20 O4 Ti2 153.2(5) . . ?
C23' O5 Ti2 153.9(7) . . ?
C23 O5 Ti2 164.2(16) . . ?
C26' O6 Ti2 121.7(9) . . ?
C26 O6 Ti2 129.4(5) . . ?
C29 O7 Ti1 122.9(5) . . ?
C29' O7 Ti1 138.1(12) . . ?
C29 O7 Ti2 131.6(5) . . ?
C29' O7 Ti2 115.3(11) . . ?
Ti1 O7 Ti2 103.87(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.6(5) . . ?
N1 C2 C1 122.8(4) . . ?
C3 C2 C1 127.7(5) . . ?
C4 C3 C2 106.3(4) . . ?
C4 C3 H3A 126.8 . . ?
C2 C3 H3A 126.8 . . ?
N2 C4 C3 106.9(4) . . ?
N2 C4 C5 122.0(5) . . ?
C3 C4 C5 131.1(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 109.7(5) . . ?
N3 C7 C6 121.6(5) . . ?
C8 C7 C6 128.7(5) . . ?
C9 C8 C7 105.3(4) . . ?
C9 C8 H8A 127.3 . . ?
C7 C8 H8A 127.3 . . ?
N4 C9 C8 109.3(5) . . ?
N4 C9 C10 122.4(4) . . ?
C8 C9 C10 128.3(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 C12 109.8(5) . . ?
O1 C11 C13 110.2(5) . . ?
C12 C11 C13 111.4(6) . . ?
O1 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
C13 C11 H11A 108.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 C16 111.0(5) . . ?
O2 C14 C15 110.5(5) . . ?
C16 C14 C15 111.9(6) . . ?
O2 C14 H14A 107.8 . . ?
C16 C14 H14A 107.8 . . ?
C15 C14 H14A 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 C18 110.0(19) . . ?
O3 C17 C19 111.8(18) . . ?
C18 C17 C19 112(2) . . ?
O3 C17 H17A 107.7 . . ?
C18 C17 H17A 107.7 . . ?
C19 C17 H17A 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C17' C19' 107(4) . . ?
O3 C17' C18' 112(5) . . ?
C19' C17' C18' 119(5) . . ?
O3 C17' H17B 106.4 . . ?
C19' C17' H17B 106.4 . . ?
C18' C17' H17B 106.4 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17' C19' H19D 109.5 . . ?
C17' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
O4 C20 C21 110.3(8) . . ?
O4 C20 C22 109.5(8) . . ?
C21 C20 C22 117.4(9) . . ?
O4 C20 H20A 106.3 . . ?
C21 C20 H20A 106.3 . . ?
C22 C20 H20A 106.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C20' C22' 125(2) . . ?
O4 C20' C21' 104(2) . . ?
C22' C20' C21' 110(2) . . ?
O4 C20' H20B 105.4 . . ?
C22' C20' H20B 105.4 . . ?
C21' C20' H20B 105.4 . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20' C22' H22D 109.5 . . ?
C20' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C20' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C24 C23 C25 123(3) . . ?
C24 C23 O5 105(2) . . ?
C25 C23 O5 111(2) . . ?
C24 C23 H23A 105.6 . . ?
C25 C23 H23A 105.6 . . ?
O5 C23 H23A 105.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C23' C24' 112.2(11) . . ?
O5 C23' C25' 108.2(11) . . ?
C24' C23' C25' 110.0(14) . . ?
O5 C23' H23B 108.8 . . ?
C24' C23' H23B 108.8 . . ?
C25' C23' H23B 108.8 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23' C25' H25D 109.5 . . ?
C23' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C23' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
O6 C26 C28 110.1(9) . . ?
O6 C26 C27 110.8(8) . . ?
C28 C26 C27 113.8(10) . . ?
O6 C26 H26A 107.2 . . ?
C28 C26 H26A 107.2 . . ?
C27 C26 H26A 107.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C26' C27' 106.0(15) . . ?
O6 C26' C28' 109.0(17) . . ?
C27' C26' C28' 110(2) . . ?
O6 C26' H26B 110.7 . . ?
C27' C26' H26B 110.7 . . ?
C28' C26' H26B 110.7 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C26' C28' H28D 109.5 . . ?
C26' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C26' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
O7 C29 C30 109.8(16) . . ?
O7 C29 C31 112.9(12) . . ?
C30 C29 C31 110.3(14) . . ?
O7 C29 H29A 107.9 . . ?
C30 C29 H29A 107.9 . . ?
C31 C29 H29A 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31' C29' O7 101.8(17) . . ?
C31' C29' C30' 114(3) . . ?
O7 C29' C30' 108(3) . . ?
C31' C29' H29B 111.0 . . ?
O7 C29' H29B 111.0 . . ?
C30' C29' H29B 111.0 . . ?
C29' C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C29' C31' H31D 109.5 . . ?
C29' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C29' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.050


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
