# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_ls466-copy-copy
_database_code_depnum_ccdc_archive 'CCDC 1573720'
loop_
_audit_author_name
_audit_author_address
'Damon Gilmour'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2016-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C18 H37 N4 O3 P Ti)'
_chemical_formula_sum            'C72 H148 N16 O12 P4 Ti4'
_chemical_formula_weight         1745.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.486
_cell_length_b                   16.747
_cell_length_c                   17.967
_cell_angle_alpha                91.59
_cell_angle_beta                 91.82
_cell_angle_gamma                90.66
_cell_volume                     4655.1
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    90
_cell_measurement_theta_max      22.518
_cell_measurement_theta_min      2.586
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0904 after correction.
The Ratio of minimum to maximum transmission is 0.7931.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1422
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            89558
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        23.138
_diffrn_reflns_theta_max         23.138
_diffrn_reflns_theta_min         1.134
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7390
_reflns_number_total             12995
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         12995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0932
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+56.0423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01F(H01Y,H), C01S(H2CA,HE), C01T(H01O,H01P), C01Y(H01V,H01X), C01Z(H01Q,
 H01R), C020(H3CA,HH), C021(H02P,H02Q), C02G(H0BA,HV)
2.b Aromatic/amide H refined with riding coordinates:
 C017(H017), C01B(H7BA), C01C(H01C), C01E(H8BA), C01G(H01G), C01H(H9BA),
 C01K(H01Z), C01V(H5AA), C01W(H01W), C01X(H6AA), C025(H025), C02C(H02)
2.c Idealised Me refined as rotating group:
 C01I(H01A,H01B,H01D), C01L(H01E,H01F,H01H), C01M(H0CA,HA,HB), C01N(H01I,H01J,
 H01K), C01P(H01L,H01M,H01N), C01Q(H01S,H01T,H01U), C01R(H1CA,HC,HD), C01U(H01,
 HF,HG), C022(H02A,H02B,H02C), C023(H7AA,HI,HJ), C024(H02R,H02S,H02T),
 C026(H02U,H02V,H02W), C027(H02X,H02Y,HK), C028(H02Z,HL,HM), C029(H8AA,HN,HO),
 C02A(H9AA,HP,HQ), C02B(H02D,H02E,H02F), C02D(H0AA,HR,HS), C02E(H02G,H02H,H02I),
  C02F(H1AA,HT,HU), C02H(H2AA,HW,HX), C02I(H4CA,HY,HZ), C02J(H5CA,H2DA,H3DA),
 C02K(H1BA,H4DA,H5DA), C02L(H6CA,H6DA,H7DA), C02M(H7CA,H8DA,H9DA), C02N(H02J,
 H02K,H02L), C02O(H2BA,H0EA,H1EA), C02P(H3AA,H2EA,H3EA), C02Q(H3BA,H4EA,H5EA),
 C02R(H8CA,H6EA,H7EA), C02S(H4BA,H8EA,H9EA), C02T(H4AA,H0FA,H1FA), C02U(H9CA,
 H2FA,H3FA), C02V(H02M,H02N,H02O), C02W(H5BA,H4FA,H5FA), C02X(H0DA,H6FA,H7FA),
 C02Y(H1DA,H8FA,H9FA), C02Z(H6BA,H0GA,H1GA), C030(H03A,H03B,H03C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti01 Ti 0.91530(10) 0.24948(10) 1.03387(9) 0.0283(4) Uani 1 1 d . . . . .
Ti02 Ti 0.58193(10) 0.50470(10) 0.79442(10) 0.0284(4) Uani 1 1 d . . . . .
Ti03 Ti 0.89634(11) 0.75860(11) 0.55571(10) 0.0311(5) Uani 1 1 d . . . . .
Ti04 Ti 0.42819(11) 1.02856(11) 0.71155(10) 0.0317(5) Uani 1 1 d . . . . .
P005 P 0.90757(15) 0.25815(15) 0.88008(14) 0.0282(6) Uani 1 1 d . . . . .
P006 P 0.58041(15) 0.52886(15) 0.64348(14) 0.0287(6) Uani 1 1 d . . . . .
P007 P 0.42675(16) 1.00123(16) 0.86243(14) 0.0313(6) Uani 1 1 d . . . . .
P008 P 0.88491(15) 0.76508(16) 0.40305(14) 0.0310(6) Uani 1 1 d . . . . .
O009 O 0.4452(4) 1.0567(4) 0.9322(3) 0.0342(16) Uani 1 1 d . . . . .
O00A O 0.8895(4) 0.3269(4) 0.8245(3) 0.0341(16) Uani 1 1 d . . . . .
O00B O 0.3504(4) 1.0252(4) 0.8164(3) 0.0335(16) Uani 1 1 d . . . . .
O00C O 0.6584(4) 0.5158(4) 0.6938(3) 0.0314(16) Uani 1 1 d . . . . .
O00D O 0.8110(4) 0.7655(4) 0.4556(3) 0.0320(16) Uani 1 1 d . . . . .
O00E O 0.5611(4) 0.4602(4) 0.5843(3) 0.0355(16) Uani 1 1 d . . . . .
O00F O 0.8945(4) 0.8411(4) 0.3543(3) 0.0338(16) Uani 1 1 d . . . . .
O00G O 0.9277(4) 0.1882(4) 0.8236(4) 0.0356(16) Uani 1 1 d . . . . .
O00H O 0.8329(4) 0.2422(4) 0.9302(3) 0.0318(16) Uani 1 1 d . . . . .
O00I O 0.8673(4) 0.6925(4) 0.3465(4) 0.0398(17) Uani 1 1 d . . . . .
O00J O 0.5929(4) 0.6013(4) 0.5906(4) 0.0364(17) Uani 1 1 d . . . . .
O00K O 0.4174(4) 0.9136(4) 0.8925(4) 0.0382(17) Uani 1 1 d . . . . .
N00L N 0.9855(5) 0.2700(4) 0.9375(4) 0.0270(18) Uani 1 1 d . . . . .
N00M N 0.9674(4) 0.7587(4) 0.4580(4) 0.0293(19) Uani 1 1 d . . . . .
N00N N 0.5047(4) 0.5331(5) 0.7005(4) 0.0281(19) Uani 1 1 d . . . . .
N00O N 0.6628(5) 0.5700(5) 0.8511(4) 0.033(2) Uani 1 1 d . . . . .
N00P N 0.5047(5) 1.0022(4) 0.8056(4) 0.0283(18) Uani 1 1 d . . . . .
N00Q N 0.8442(5) 0.3292(5) 1.0793(4) 0.035(2) Uani 1 1 d . . . . .
N00R N 0.4896(5) 0.5186(5) 0.8629(4) 0.0311(19) Uani 1 1 d . . . . .
N00S N 0.3462(5) 0.9604(5) 0.6625(4) 0.034(2) Uani 1 1 d . . . . .
N00T N 0.4111(5) 1.1396(5) 0.6937(4) 0.037(2) Uani 1 1 d . . . . .
N00U N 1.0150(5) 0.2660(5) 1.1000(4) 0.035(2) Uani 1 1 d . . . . .
N00V N 0.5188(5) 1.0118(5) 0.6422(4) 0.035(2) Uani 1 1 d . . . . .
N00W N 0.8907(5) 0.1445(5) 1.0642(4) 0.035(2) Uani 1 1 d . . . . .
N00X N 0.8289(5) 0.8391(5) 0.6019(4) 0.036(2) Uani 1 1 d . . . . .
N00Y N 0.8688(5) 0.6533(5) 0.5850(4) 0.039(2) Uani 1 1 d . . . . .
C00Z C 1.0750(6) 0.2829(5) 0.9232(5) 0.027(2) Uani 1 1 d . . . . .
N010 N 0.6009(5) 0.3932(5) 0.8083(5) 0.039(2) Uani 1 1 d . . . . .
N011 N 0.9967(5) 0.7752(5) 0.6209(5) 0.041(2) Uani 1 1 d . . . . .
C012 C 0.5926(6) 0.9869(5) 0.8224(5) 0.027(2) Uani 1 1 d . . . . .
C013 C 0.3613(6) 0.4798(6) 0.6621(5) 0.031(2) Uani 1 1 d . . . . .
C014 C 1.1288(6) 0.2181(5) 0.9109(5) 0.030(2) Uani 1 1 d . . . . .
C015 C 0.6473(6) 1.0525(6) 0.8481(5) 0.031(2) Uani 1 1 d . . . . .
C016 C 1.1072(6) 0.3625(6) 0.9197(5) 0.032(2) Uani 1 1 d . . . . .
C017 C 1.1922(6) 0.3730(6) 0.9007(6) 0.034(2) Uani 1 1 d . . . . .
H017 H 1.2147 0.4259 0.8982 0.041 Uiso 1 1 calc R . . . .
C018 C 0.6236(6) 0.9099(6) 0.8174(5) 0.028(2) Uani 1 1 d . . . . .
C019 C 1.0574(6) 0.7658(6) 0.4442(5) 0.034(2) Uani 1 1 d . . . . .
C01A C 0.4143(6) 0.5453(5) 0.6873(5) 0.028(2) Uani 1 1 d . . . . .
C01B C 0.7092(6) 0.8979(6) 0.8394(5) 0.032(2) Uani 1 1 d . . . . .
H7BA H 0.7320 0.8455 0.8362 0.039 Uiso 1 1 calc R . . . .
C01C C 1.2454(6) 0.3101(6) 0.8852(5) 0.038(3) Uani 1 1 d . . . . .
H01C H 1.3034 0.3191 0.8716 0.045 Uiso 1 1 calc R . . . .
C01D C 1.0959(6) 0.8421(6) 0.4503(5) 0.033(2) Uani 1 1 d . . . . .
C01E C 0.7308(6) 1.0355(6) 0.8693(5) 0.031(2) Uani 1 1 d . . . . .
H8BA H 0.7679 1.0779 0.8870 0.037 Uiso 1 1 calc R . . . .
C01F C 0.9237(6) 0.6738(6) 0.2856(6) 0.038(3) Uani 1 1 d . . . . .
H01Y H 0.9844 0.6873 0.3004 0.046 Uiso 1 1 calc R . . . .
H H 0.9072 0.7050 0.2415 0.046 Uiso 1 1 calc R . . . .
C01G C 1.2129(6) 0.2334(6) 0.8900(5) 0.033(2) Uani 1 1 d . . . . .
H01G H 1.2492 0.1897 0.8786 0.039 Uiso 1 1 calc R . . . .
C01H C 0.7621(6) 0.9603(6) 0.8658(5) 0.035(2) Uani 1 1 d . . . . .
H9BA H 0.8201 0.9504 0.8814 0.042 Uiso 1 1 calc R . . . .
C01I C 0.8991(6) 0.0738(6) 1.0169(6) 0.037(3) Uani 1 1 d . . . . .
H01A H 0.9158 0.0895 0.9672 0.056 Uiso 1 1 calc GR . . . .
H01B H 0.8437 0.0448 1.0132 0.056 Uiso 1 1 calc GR . . . .
H01D H 0.9435 0.0393 1.0384 0.056 Uiso 1 1 calc GR . . . .
C01J C 1.1049(6) 0.6979(6) 0.4273(5) 0.035(2) Uani 1 1 d . . . . .
C01K C 1.2333(7) 0.7803(6) 0.4170(6) 0.041(3) Uani 1 1 d . . . . .
H01Z H 1.2924 0.7855 0.4053 0.049 Uiso 1 1 calc R . . . .
C01L C 1.0972(6) 0.1338(6) 0.9193(6) 0.034(2) Uani 1 1 d . . . . .
H01E H 1.0778 0.1271 0.9702 0.051 Uiso 1 1 calc GR . . . .
H01F H 1.1443 0.0968 0.9095 0.051 Uiso 1 1 calc GR . . . .
H01H H 1.0490 0.1226 0.8838 0.051 Uiso 1 1 calc GR . . . .
C01M C 0.6143(6) 1.1358(5) 0.8472(6) 0.035(2) Uani 1 1 d . . . . .
H0CA H 0.5984 1.1496 0.7959 0.052 Uiso 1 1 calc GR . . . .
HA H 0.6595 1.1728 0.8669 0.052 Uiso 1 1 calc GR . . . .
HB H 0.5635 1.1399 0.8781 0.052 Uiso 1 1 calc GR . . . .
C01N C 0.8404(6) 0.4540(6) 0.7828(6) 0.042(3) Uani 1 1 d . . . . .
H01I H 0.8195 0.4272 0.7364 0.063 Uiso 1 1 calc GR . . . .
H01J H 0.8996 0.4735 0.7771 0.063 Uiso 1 1 calc GR . . . .
H01K H 0.8029 0.4991 0.7945 0.063 Uiso 1 1 calc GR . . . .
C01O C 0.3807(6) 0.6195(6) 0.6982(5) 0.035(3) Uani 1 1 d . . . . .
C01P C 0.7769(6) 0.3735(6) 1.0430(6) 0.044(3) Uani 1 1 d . . . . .
H01L H 0.7717 0.3565 0.9904 0.066 Uiso 1 1 calc GR . . . .
H01M H 0.7911 0.4307 1.0468 0.066 Uiso 1 1 calc GR . . . .
H01N H 0.7221 0.3634 1.0670 0.066 Uiso 1 1 calc GR . . . .
C01Q C 0.6964(6) 0.6462(6) 0.8265(6) 0.040(3) Uani 1 1 d . . . . .
H01S H 0.6681 0.6593 0.7789 0.060 Uiso 1 1 calc GR . . . .
H01T H 0.7588 0.6425 0.8202 0.060 Uiso 1 1 calc GR . . . .
H01U H 0.6848 0.6882 0.8639 0.060 Uiso 1 1 calc GR . . . .
C01R C 0.3964(7) 1.1989(6) 0.7526(6) 0.039(3) Uani 1 1 d . . . . .
H1CA H 0.3948 1.1725 0.8006 0.058 Uiso 1 1 calc GR . . . .
HC H 0.3412 1.2252 0.7427 0.058 Uiso 1 1 calc GR . . . .
HD H 0.4433 1.2388 0.7542 0.058 Uiso 1 1 calc GR . . . .
C01S C 0.3618(6) 0.8948(6) 0.9529(6) 0.040(3) Uani 1 1 d . . . . .
H2CA H 0.3076 0.9254 0.9484 0.048 Uiso 1 1 calc R . . . .
HE H 0.3909 0.9096 1.0012 0.048 Uiso 1 1 calc R . . . .
C01T C 0.8389(6) 0.3961(6) 0.8447(6) 0.036(3) Uani 1 1 d . . . . .
H01O H 0.8634 0.4218 0.8911 0.044 Uiso 1 1 calc R . . . .
H01P H 0.7786 0.3795 0.8536 0.044 Uiso 1 1 calc R . . . .
C01U C 0.9147(7) 0.5859(6) 0.2673(6) 0.041(3) Uani 1 1 d . . . . .
H01 H 0.9551 0.5711 0.2285 0.061 Uiso 1 1 calc GR . . . .
HF H 0.8555 0.5738 0.2493 0.061 Uiso 1 1 calc GR . . . .
HG H 0.9277 0.5556 0.3121 0.061 Uiso 1 1 calc GR . . . .
C01V C 1.1855(7) 0.8473(6) 0.4376(6) 0.042(3) Uani 1 1 d . . . . .
H5AA H 1.2141 0.8977 0.4433 0.050 Uiso 1 1 calc R . . . .
C01W C 0.2931(6) 0.6315(6) 0.6833(6) 0.040(3) Uani 1 1 d . . . . .
H01W H 0.2696 0.6832 0.6904 0.048 Uiso 1 1 calc R . . . .
C01X C 1.1925(7) 0.7070(7) 0.4139(6) 0.042(3) Uani 1 1 d . . . . .
H6AA H 1.2252 0.6609 0.4023 0.050 Uiso 1 1 calc R . . . .
C01Y C 0.6207(6) 0.4411(6) 0.5258(6) 0.039(3) Uani 1 1 d . . . . .
H01V H 0.6811 0.4472 0.5450 0.046 Uiso 1 1 calc R . . . .
H01X H 0.6120 0.4773 0.4836 0.046 Uiso 1 1 calc R . . . .
C01Z C 0.8699(6) 0.1657(6) 0.7606(6) 0.040(3) Uani 1 1 d . . . . .
H01Q H 0.8762 0.2038 0.7200 0.048 Uiso 1 1 calc R . . . .
H01R H 0.8091 0.1660 0.7760 0.048 Uiso 1 1 calc R . . . .
C020 C 0.3792(6) 1.0930(6) 0.9780(6) 0.038(3) Uani 1 1 d . . . . .
H3CA H 0.3730 1.0626 1.0240 0.046 Uiso 1 1 calc R . . . .
HH H 0.3229 1.0918 0.9503 0.046 Uiso 1 1 calc R . . . .
C021 C 0.6388(6) 0.6748(5) 0.6142(5) 0.033(2) Uani 1 1 d . . . . .
H02P H 0.6999 0.6634 0.6274 0.040 Uiso 1 1 calc R . . . .
H02Q H 0.6118 0.6993 0.6584 0.040 Uiso 1 1 calc R . . . .
C022 C 1.0741(7) 0.2070(6) 1.1239(6) 0.045(3) Uani 1 1 d . . . . .
H02A H 1.0471 0.1540 1.1171 0.067 Uiso 1 1 calc GR . . . .
H02B H 1.0898 0.2167 1.1767 0.067 Uiso 1 1 calc GR . . . .
H02C H 1.1261 0.2097 1.0944 0.067 Uiso 1 1 calc GR . . . .
C023 C 0.7990(7) 0.8359(6) 0.6763(5) 0.039(3) Uani 1 1 d . . . . .
H7AA H 0.8147 0.7847 0.6976 0.059 Uiso 1 1 calc GR . . . .
HI H 0.7361 0.8414 0.6757 0.059 Uiso 1 1 calc GR . . . .
HJ H 0.8258 0.8796 0.7067 0.059 Uiso 1 1 calc GR . . . .
C024 C 0.6298(7) 0.3397(6) 0.7484(6) 0.041(3) Uani 1 1 d . . . . .
H02R H 0.5847 0.2996 0.7359 0.061 Uiso 1 1 calc GR . . . .
H02S H 0.6828 0.3130 0.7649 0.061 Uiso 1 1 calc GR . . . .
H02T H 0.6414 0.3708 0.7043 0.061 Uiso 1 1 calc GR . . . .
C025 C 0.2400(7) 0.5684(7) 0.6580(6) 0.045(3) Uani 1 1 d . . . . .
H025 H 0.1804 0.5768 0.6471 0.054 Uiso 1 1 calc R . . . .
C026 C 0.3957(6) 0.3979(6) 0.6528(6) 0.041(3) Uani 1 1 d . . . . .
H02U H 0.4164 0.3903 0.6022 0.061 Uiso 1 1 calc GR . . . .
H02V H 0.3497 0.3588 0.6613 0.061 Uiso 1 1 calc GR . . . .
H02W H 0.4435 0.3906 0.6889 0.061 Uiso 1 1 calc GR . . . .
C027 C 0.6984(6) 0.5516(6) 0.9239(5) 0.041(3) Uani 1 1 d . . . . .
H02X H 0.6771 0.5900 0.9610 0.062 Uiso 1 1 calc GR . . . .
H02Y H 0.7616 0.5550 0.9235 0.062 Uiso 1 1 calc GR . . . .
HK H 0.6805 0.4975 0.9366 0.062 Uiso 1 1 calc GR . . . .
C028 C 0.6335(7) 0.7300(6) 0.5504(6) 0.044(3) Uani 1 1 d . . . . .
H02Z H 0.6566 0.7035 0.5060 0.066 Uiso 1 1 calc GR . . . .
HL H 0.6673 0.7786 0.5628 0.066 Uiso 1 1 calc GR . . . .
HM H 0.5730 0.7439 0.5403 0.066 Uiso 1 1 calc GR . . . .
C029 C 1.0477(7) 0.9143(6) 0.4723(6) 0.042(3) Uani 1 1 d . . . . .
H8AA H 1.0116 0.9313 0.4299 0.063 Uiso 1 1 calc GR . . . .
HN H 1.0885 0.9572 0.4875 0.063 Uiso 1 1 calc GR . . . .
HO H 1.0108 0.9021 0.5139 0.063 Uiso 1 1 calc GR . . . .
C02A C 0.7991(7) 0.9106(6) 0.5646(6) 0.043(3) Uani 1 1 d . . . . .
H9AA H 0.8226 0.9118 0.5146 0.065 Uiso 1 1 calc GR . . . .
HP H 0.8189 0.9582 0.5935 0.065 Uiso 1 1 calc GR . . . .
HQ H 0.7358 0.9098 0.5607 0.065 Uiso 1 1 calc GR . . . .
C02B C 0.8942(7) 0.0831(6) 0.7345(6) 0.042(3) Uani 1 1 d . . . . .
H02D H 0.8538 0.0644 0.6945 0.064 Uiso 1 1 calc GR . . . .
H02E H 0.8918 0.0467 0.7762 0.064 Uiso 1 1 calc GR . . . .
H02F H 0.9530 0.0843 0.7158 0.064 Uiso 1 1 calc GR . . . .
C02C C 0.2741(6) 0.4948(7) 0.6491(6) 0.041(3) Uani 1 1 d . . . . .
H02 H 0.2370 0.4517 0.6333 0.049 Uiso 1 1 calc R . . . .
C02D C 0.4348(6) 0.6893(6) 0.7274(6) 0.039(3) Uani 1 1 d . . . . .
H0AA H 0.4741 0.6718 0.7674 0.058 Uiso 1 1 calc GR . . . .
HR H 0.3972 0.7311 0.7468 0.058 Uiso 1 1 calc GR . . . .
HS H 0.4686 0.7105 0.6870 0.058 Uiso 1 1 calc GR . . . .
C02E C 1.0517(7) 0.4346(6) 0.9359(6) 0.046(3) Uani 1 1 d . . . . .
H02G H 1.0217 0.4504 0.8899 0.069 Uiso 1 1 calc GR . . . .
H02H H 1.0885 0.4789 0.9554 0.069 Uiso 1 1 calc GR . . . .
H02I H 1.0092 0.4210 0.9729 0.069 Uiso 1 1 calc GR . . . .
C02F C 0.5842(7) 0.3484(6) 0.8742(5) 0.041(3) Uani 1 1 d . . . . .
H1AA H 0.5644 0.3847 0.9137 0.061 Uiso 1 1 calc GR . . . .
HT H 0.6374 0.3224 0.8912 0.061 Uiso 1 1 calc GR . . . .
HU H 0.5395 0.3077 0.8624 0.061 Uiso 1 1 calc GR . . . .
C02G C 0.8227(6) 0.8657(6) 0.3062(6) 0.042(3) Uani 1 1 d . . . . .
H0BA H 0.7700 0.8719 0.3354 0.050 Uiso 1 1 calc R . . . .
HV H 0.8110 0.8248 0.2662 0.050 Uiso 1 1 calc R . . . .
C02H C 0.6028(7) 0.3572(6) 0.5010(6) 0.043(3) Uani 1 1 d . . . . .
H2AA H 0.6436 0.3414 0.4628 0.064 Uiso 1 1 calc GR . . . .
HW H 0.5436 0.3525 0.4803 0.064 Uiso 1 1 calc GR . . . .
HX H 0.6095 0.3223 0.5436 0.064 Uiso 1 1 calc GR . . . .
C02I C 0.5319(7) 0.9406(7) 0.5979(6) 0.049(3) Uani 1 1 d . . . . .
H4CA H 0.5772 0.9087 0.6217 0.073 Uiso 1 1 calc GR . . . .
HY H 0.5496 0.9551 0.5481 0.073 Uiso 1 1 calc GR . . . .
HZ H 0.4780 0.9094 0.5938 0.073 Uiso 1 1 calc GR . . . .
C02J C 0.3415(7) 0.8068(6) 0.9496(6) 0.046(3) Uani 1 1 d . . . . .
H5CA H 0.3146 0.7921 0.9010 0.069 Uiso 1 1 calc GR . . . .
H2DA H 0.3016 0.7940 0.9890 0.069 Uiso 1 1 calc GR . . . .
H3DA H 0.3949 0.7768 0.9568 0.069 Uiso 1 1 calc GR . . . .
C02K C 1.0662(6) 0.6150(6) 0.4280(6) 0.044(3) Uani 1 1 d . . . . .
H1BA H 1.0836 0.5895 0.4744 0.066 Uiso 1 1 calc GR . . . .
H4DA H 1.0867 0.5835 0.3855 0.066 Uiso 1 1 calc GR . . . .
H5DA H 1.0030 0.6183 0.4245 0.066 Uiso 1 1 calc GR . . . .
C02L C 0.4047(7) 1.1766(6) 0.9973(6) 0.043(3) Uani 1 1 d . . . . .
H6CA H 0.4155 1.2052 0.9516 0.065 Uiso 1 1 calc GR . . . .
H6DA H 0.4573 1.1772 1.0291 0.065 Uiso 1 1 calc GR . . . .
H7DA H 0.3581 1.2027 1.0240 0.065 Uiso 1 1 calc GR . . . .
C02M C 0.5682(7) 0.8417(6) 0.7874(6) 0.042(3) Uani 1 1 d . . . . .
H7CA H 0.5269 0.8265 0.8249 0.063 Uiso 1 1 calc GR . . . .
H8DA H 0.6047 0.7960 0.7754 0.063 Uiso 1 1 calc GR . . . .
H9DA H 0.5367 0.8579 0.7423 0.063 Uiso 1 1 calc GR . . . .
C02N C 1.0517(7) 0.3458(7) 1.1145(7) 0.051(3) Uani 1 1 d . . . . .
H02J H 1.1050 0.3516 1.0871 0.076 Uiso 1 1 calc GR . . . .
H02K H 1.0646 0.3535 1.1680 0.076 Uiso 1 1 calc GR . . . .
H02L H 1.0101 0.3859 1.0982 0.076 Uiso 1 1 calc GR . . . .
C02O C 0.8331(7) 0.5949(6) 0.5305(6) 0.052(3) Uani 1 1 d . . . . .
H2BA H 0.8173 0.6217 0.4844 0.077 Uiso 1 1 calc GR . . . .
H0EA H 0.7817 0.5695 0.5504 0.077 Uiso 1 1 calc GR . . . .
H1EA H 0.8764 0.5541 0.5203 0.077 Uiso 1 1 calc GR . . . .
C02P C 0.4780(7) 0.5820(7) 0.9146(6) 0.050(3) Uani 1 1 d . . . . .
H3AA H 0.5308 0.6148 0.9190 0.075 Uiso 1 1 calc GR . . . .
H2EA H 0.4653 0.5605 0.9633 0.075 Uiso 1 1 calc GR . . . .
H3EA H 0.4297 0.6149 0.8975 0.075 Uiso 1 1 calc GR . . . .
C02Q C 0.8860(8) 0.6167(7) 0.6560(6) 0.052(3) Uani 1 1 d . . . . .
H3BA H 0.9289 0.5747 0.6499 0.078 Uiso 1 1 calc GR . . . .
H4EA H 0.8324 0.5934 0.6738 0.078 Uiso 1 1 calc GR . . . .
H5EA H 0.9083 0.6573 0.6922 0.078 Uiso 1 1 calc GR . . . .
C02R C 0.3105(7) 0.9702(7) 0.5874(6) 0.051(3) Uani 1 1 d . . . . .
H8CA H 0.3312 1.0209 0.5680 0.076 Uiso 1 1 calc GR . . . .
H6EA H 0.2473 0.9704 0.5885 0.076 Uiso 1 1 calc GR . . . .
H7EA H 0.3290 0.9259 0.5550 0.076 Uiso 1 1 calc GR . . . .
C02S C 1.0654(6) 0.7178(7) 0.6217(6) 0.050(3) Uani 1 1 d . . . . .
H4BA H 1.0481 0.6710 0.5907 0.075 Uiso 1 1 calc GR . . . .
H8EA H 1.0773 0.7015 0.6729 0.075 Uiso 1 1 calc GR . . . .
H9EA H 1.1176 0.7421 0.6021 0.075 Uiso 1 1 calc GR . . . .
C02T C 0.4129(6) 0.4671(7) 0.8581(6) 0.047(3) Uani 1 1 d . . . . .
H4AA H 0.3626 0.4985 0.8431 0.071 Uiso 1 1 calc GR . . . .
H0FA H 0.4034 0.4442 0.9068 0.071 Uiso 1 1 calc GR . . . .
H1FA H 0.4213 0.4239 0.8212 0.071 Uiso 1 1 calc GR . . . .
C02U C 0.3136(7) 0.8860(6) 0.6932(6) 0.051(3) Uani 1 1 d . . . . .
H9CA H 0.3300 0.8406 0.6614 0.076 Uiso 1 1 calc GR . . . .
H2FA H 0.2505 0.8879 0.6953 0.076 Uiso 1 1 calc GR . . . .
H3FA H 0.3384 0.8798 0.7436 0.076 Uiso 1 1 calc GR . . . .
C02V C 0.8662(8) 0.1242(7) 1.1396(6) 0.054(3) Uani 1 1 d . . . . .
H02M H 0.9107 0.0905 1.1621 0.081 Uiso 1 1 calc GR . . . .
H02N H 0.8108 0.0952 1.1372 0.081 Uiso 1 1 calc GR . . . .
H02O H 0.8608 0.1733 1.1700 0.081 Uiso 1 1 calc GR . . . .
C02W C 0.8465(7) 0.9441(7) 0.2727(6) 0.053(3) Uani 1 1 d . . . . .
H5BA H 0.8973 0.9370 0.2421 0.080 Uiso 1 1 calc GR . . . .
H4FA H 0.8598 0.9838 0.3126 0.080 Uiso 1 1 calc GR . . . .
H5FA H 0.7980 0.9625 0.2415 0.080 Uiso 1 1 calc GR . . . .
C02X C 0.4163(7) 1.1776(7) 0.6210(6) 0.048(3) Uani 1 1 d . . . . .
H0DA H 0.4269 1.1367 0.5823 0.072 Uiso 1 1 calc GR . . . .
H6FA H 0.4637 1.2169 0.6228 0.072 Uiso 1 1 calc GR . . . .
H7FA H 0.3618 1.2044 0.6093 0.072 Uiso 1 1 calc GR . . . .
C02Y C 0.5956(7) 1.0617(7) 0.6419(6) 0.050(3) Uani 1 1 d . . . . .
H1DA H 0.5880 1.1089 0.6744 0.075 Uiso 1 1 calc GR . . . .
H8FA H 0.6055 1.0785 0.5911 0.075 Uiso 1 1 calc GR . . . .
H9FA H 0.6454 1.0314 0.6601 0.075 Uiso 1 1 calc GR . . . .
C02Z C 1.0214(7) 0.8468(7) 0.6640(7) 0.058(3) Uani 1 1 d . . . . .
H6BA H 0.9761 0.8868 0.6586 0.087 Uiso 1 1 calc GR . . . .
H0GA H 1.0758 0.8682 0.6459 0.087 Uiso 1 1 calc GR . . . .
H1GA H 1.0290 0.8337 0.7166 0.087 Uiso 1 1 calc GR . . . .
C030 C 0.8456(8) 0.3496(8) 1.1574(6) 0.059(3) Uani 1 1 d . . . . .
H03A H 0.7931 0.3290 1.1795 0.088 Uiso 1 1 calc GR . . . .
H03B H 0.8484 0.4079 1.1644 0.088 Uiso 1 1 calc GR . . . .
H03C H 0.8964 0.3260 1.1817 0.088 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti01 O00H 2.223(6) . ?
Ti01 N00L 2.107(7) . ?
Ti01 N00Q 1.922(8) . ?
Ti01 N00U 1.931(8) . ?
Ti01 N00W 1.893(7) . ?
Ti02 O00C 2.202(6) . ?
Ti02 N00N 2.106(7) . ?
Ti02 N00O 1.905(8) . ?
Ti02 N00R 1.928(7) . ?
Ti02 N010 1.916(8) . ?
Ti03 O00D 2.204(6) . ?
Ti03 N00M 2.102(7) . ?
Ti03 N00X 1.903(8) . ?
Ti03 N00Y 1.901(8) . ?
Ti03 N011 1.929(8) . ?
Ti04 O00B 2.269(6) . ?
Ti04 N00P 2.092(7) . ?
Ti04 N00S 1.879(8) . ?
Ti04 N00T 1.916(8) . ?
Ti04 N00V 1.924(8) . ?
P005 O00A 1.567(6) . ?
P005 O00G 1.570(7) . ?
P005 O00H 1.514(6) . ?
P005 N00L 1.570(8) . ?
P006 O00C 1.507(7) . ?
P006 O00E 1.565(7) . ?
P006 O00J 1.576(6) . ?
P006 N00N 1.583(7) . ?
P007 O009 1.556(7) . ?
P007 O00B 1.487(7) . ?
P007 O00K 1.584(7) . ?
P007 N00P 1.606(8) . ?
P008 O00D 1.506(6) . ?
P008 O00F 1.573(6) . ?
P008 O00I 1.578(7) . ?
P008 N00M 1.595(8) . ?
O009 C020 1.461(11) . ?
O00A C01T 1.451(11) . ?
O00E C01Y 1.452(11) . ?
O00F C02G 1.457(11) . ?
O00G C01Z 1.458(12) . ?
O00I C01F 1.451(11) . ?
O00J C021 1.460(11) . ?
O00K C01S 1.446(11) . ?
N00L C00Z 1.433(11) . ?
N00M C019 1.427(11) . ?
N00N C01A 1.429(11) . ?
N00O C01Q 1.458(12) . ?
N00O C027 1.446(12) . ?
N00P C012 1.414(11) . ?
N00Q C01P 1.435(12) . ?
N00Q C030 1.436(13) . ?
N00R C02P 1.409(13) . ?
N00R C02T 1.458(12) . ?
N00S C02R 1.457(13) . ?
N00S C02U 1.469(13) . ?
N00T C01R 1.455(13) . ?
N00T C02X 1.474(12) . ?
N00U C022 1.420(12) . ?
N00U C02N 1.459(13) . ?
N00V C02I 1.436(13) . ?
N00V C02Y 1.445(12) . ?
N00W C01I 1.448(12) . ?
N00W C02V 1.466(12) . ?
N00X C023 1.432(12) . ?
N00X C02A 1.460(12) . ?
N00Y C02O 1.457(14) . ?
N00Y C02Q 1.448(12) . ?
C00Z C014 1.392(13) . ?
C00Z C016 1.421(13) . ?
N010 C024 1.465(13) . ?
N010 C02F 1.448(11) . ?
N011 C02S 1.443(13) . ?
N011 C02Z 1.449(14) . ?
C012 C015 1.436(13) . ?
C012 C018 1.383(13) . ?
C013 C01A 1.419(13) . ?
C013 C026 1.484(13) . ?
C013 C02C 1.390(13) . ?
C014 C01G 1.391(13) . ?
C014 C01L 1.501(13) . ?
C015 C01E 1.372(13) . ?
C015 C01M 1.492(13) . ?
C016 C017 1.381(13) . ?
C016 C02E 1.516(14) . ?
C017 H017 0.9500 . ?
C017 C01C 1.374(14) . ?
C018 C01B 1.389(13) . ?
C018 C02M 1.498(14) . ?
C019 C01D 1.404(14) . ?
C019 C01J 1.394(14) . ?
C01A C01O 1.364(13) . ?
C01B H7BA 0.9500 . ?
C01B C01H 1.385(13) . ?
C01C H01C 0.9500 . ?
C01C C01G 1.379(13) . ?
C01D C01V 1.416(14) . ?
C01D C029 1.478(14) . ?
C01E H8BA 0.9500 . ?
C01E C01H 1.356(13) . ?
C01F H01Y 0.9900 . ?
C01F H 0.9900 . ?
C01F C01U 1.503(14) . ?
C01G H01G 0.9500 . ?
C01H H9BA 0.9500 . ?
C01I H01A 0.9800 . ?
C01I H01B 0.9800 . ?
C01I H01D 0.9800 . ?
C01J C01X 1.394(14) . ?
C01J C02K 1.505(14) . ?
C01K H01Z 0.9500 . ?
C01K C01V 1.398(15) . ?
C01K C01X 1.373(14) . ?
C01L H01E 0.9800 . ?
C01L H01F 0.9800 . ?
C01L H01H 0.9800 . ?
C01M H0CA 0.9800 . ?
C01M HA 0.9800 . ?
C01M HB 0.9800 . ?
C01N H01I 0.9800 . ?
C01N H01J 0.9800 . ?
C01N H01K 0.9800 . ?
C01N C01T 1.495(13) . ?
C01O C01W 1.392(13) . ?
C01O C02D 1.503(14) . ?
C01P H01L 0.9800 . ?
C01P H01M 0.9800 . ?
C01P H01N 0.9800 . ?
C01Q H01S 0.9800 . ?
C01Q H01T 0.9800 . ?
C01Q H01U 0.9800 . ?
C01R H1CA 0.9800 . ?
C01R HC 0.9800 . ?
C01R HD 0.9800 . ?
C01S H2CA 0.9900 . ?
C01S HE 0.9900 . ?
C01S C02J 1.503(14) . ?
C01T H01O 0.9900 . ?
C01T H01P 0.9900 . ?
C01U H01 0.9800 . ?
C01U HF 0.9800 . ?
C01U HG 0.9800 . ?
C01V H5AA 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C025 1.390(15) . ?
C01X H6AA 0.9500 . ?
C01Y H01V 0.9900 . ?
C01Y H01X 0.9900 . ?
C01Y C02H 1.482(14) . ?
C01Z H01Q 0.9900 . ?
C01Z H01R 0.9900 . ?
C01Z C02B 1.504(14) . ?
C020 H3CA 0.9900 . ?
C020 HH 0.9900 . ?
C020 C02L 1.479(14) . ?
C021 H02P 0.9900 . ?
C021 H02Q 0.9900 . ?
C021 C028 1.494(13) . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 H7AA 0.9800 . ?
C023 HI 0.9800 . ?
C023 HJ 0.9800 . ?
C024 H02R 0.9800 . ?
C024 H02S 0.9800 . ?
C024 H02T 0.9800 . ?
C025 H025 0.9500 . ?
C025 C02C 1.354(15) . ?
C026 H02U 0.9800 . ?
C026 H02V 0.9800 . ?
C026 H02W 0.9800 . ?
C027 H02X 0.9800 . ?
C027 H02Y 0.9800 . ?
C027 HK 0.9800 . ?
C028 H02Z 0.9800 . ?
C028 HL 0.9800 . ?
C028 HM 0.9800 . ?
C029 H8AA 0.9800 . ?
C029 HN 0.9800 . ?
C029 HO 0.9800 . ?
C02A H9AA 0.9800 . ?
C02A HP 0.9800 . ?
C02A HQ 0.9800 . ?
C02B H02D 0.9800 . ?
C02B H02E 0.9800 . ?
C02B H02F 0.9800 . ?
C02C H02 0.9500 . ?
C02D H0AA 0.9800 . ?
C02D HR 0.9800 . ?
C02D HS 0.9800 . ?
C02E H02G 0.9800 . ?
C02E H02H 0.9800 . ?
C02E H02I 0.9800 . ?
C02F H1AA 0.9800 . ?
C02F HT 0.9800 . ?
C02F HU 0.9800 . ?
C02G H0BA 0.9900 . ?
C02G HV 0.9900 . ?
C02G C02W 1.506(14) . ?
C02H H2AA 0.9800 . ?
C02H HW 0.9800 . ?
C02H HX 0.9800 . ?
C02I H4CA 0.9800 . ?
C02I HY 0.9800 . ?
C02I HZ 0.9800 . ?
C02J H5CA 0.9800 . ?
C02J H2DA 0.9800 . ?
C02J H3DA 0.9800 . ?
C02K H1BA 0.9800 . ?
C02K H4DA 0.9800 . ?
C02K H5DA 0.9800 . ?
C02L H6CA 0.9800 . ?
C02L H6DA 0.9800 . ?
C02L H7DA 0.9800 . ?
C02M H7CA 0.9800 . ?
C02M H8DA 0.9800 . ?
C02M H9DA 0.9800 . ?
C02N H02J 0.9800 . ?
C02N H02K 0.9800 . ?
C02N H02L 0.9800 . ?
C02O H2BA 0.9800 . ?
C02O H0EA 0.9800 . ?
C02O H1EA 0.9800 . ?
C02P H3AA 0.9800 . ?
C02P H2EA 0.9800 . ?
C02P H3EA 0.9800 . ?
C02Q H3BA 0.9800 . ?
C02Q H4EA 0.9800 . ?
C02Q H5EA 0.9800 . ?
C02R H8CA 0.9800 . ?
C02R H6EA 0.9800 . ?
C02R H7EA 0.9800 . ?
C02S H4BA 0.9800 . ?
C02S H8EA 0.9800 . ?
C02S H9EA 0.9800 . ?
C02T H4AA 0.9800 . ?
C02T H0FA 0.9800 . ?
C02T H1FA 0.9800 . ?
C02U H9CA 0.9800 . ?
C02U H2FA 0.9800 . ?
C02U H3FA 0.9800 . ?
C02V H02M 0.9800 . ?
C02V H02N 0.9800 . ?
C02V H02O 0.9800 . ?
C02W H5BA 0.9800 . ?
C02W H4FA 0.9800 . ?
C02W H5FA 0.9800 . ?
C02X H0DA 0.9800 . ?
C02X H6FA 0.9800 . ?
C02X H7FA 0.9800 . ?
C02Y H1DA 0.9800 . ?
C02Y H8FA 0.9800 . ?
C02Y H9FA 0.9800 . ?
C02Z H6BA 0.9800 . ?
C02Z H0GA 0.9800 . ?
C02Z H1GA 0.9800 . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00H Ti01 P005 33.05(16) . . ?
N00L Ti01 P005 34.3(2) . . ?
N00L Ti01 O00H 67.3(3) . . ?
N00Q Ti01 P005 111.1(2) . . ?
N00Q Ti01 O00H 92.9(3) . . ?
N00Q Ti01 N00L 122.8(3) . . ?
N00Q Ti01 N00U 96.7(3) . . ?
N00U Ti01 P005 127.7(2) . . ?
N00U Ti01 O00H 160.7(3) . . ?
N00U Ti01 N00L 93.5(3) . . ?
N00W Ti01 P005 111.1(3) . . ?
N00W Ti01 O00H 95.9(3) . . ?
N00W Ti01 N00L 121.2(3) . . ?
N00W Ti01 N00Q 113.5(3) . . ?
N00W Ti01 N00U 95.6(3) . . ?
O00C Ti02 P006 33.12(17) . . ?
N00N Ti02 P006 34.9(2) . . ?
N00N Ti02 O00C 67.9(2) . . ?
N00O Ti02 P006 114.5(2) . . ?
N00O Ti02 O00C 91.2(3) . . ?
N00O Ti02 N00N 129.4(3) . . ?
N00O Ti02 N00R 94.9(3) . . ?
N00O Ti02 N010 112.1(3) . . ?
N00R Ti02 P006 128.8(2) . . ?
N00R Ti02 O00C 160.3(3) . . ?
N00R Ti02 N00N 94.0(3) . . ?
N010 Ti02 P006 107.2(3) . . ?
N010 Ti02 O00C 97.0(3) . . ?
N010 Ti02 N00N 115.8(3) . . ?
N010 Ti02 N00R 98.0(3) . . ?
O00D Ti03 P008 33.16(16) . . ?
N00M Ti03 P008 35.3(2) . . ?
N00M Ti03 O00D 68.5(3) . . ?
N00X Ti03 P008 111.6(3) . . ?
N00X Ti03 O00D 88.5(3) . . ?
N00X Ti03 N00M 131.3(3) . . ?
N00X Ti03 N011 95.5(4) . . ?
N00Y Ti03 P008 109.4(3) . . ?
N00Y Ti03 O00D 99.7(3) . . ?
N00Y Ti03 N00M 112.1(3) . . ?
N00Y Ti03 N00X 113.8(3) . . ?
N00Y Ti03 N011 97.2(4) . . ?
N011 Ti03 P008 128.5(2) . . ?
N011 Ti03 O00D 159.3(3) . . ?
N011 Ti03 N00M 94.1(3) . . ?
O00B Ti04 P007 32.54(17) . . ?
N00P Ti04 P007 35.3(2) . . ?
N00P Ti04 O00B 67.8(3) . . ?
N00S Ti04 P007 108.7(3) . . ?
N00S Ti04 O00B 89.8(3) . . ?
N00S Ti04 N00P 126.5(3) . . ?
N00S Ti04 N00T 114.0(3) . . ?
N00S Ti04 N00V 96.5(3) . . ?
N00T Ti04 P007 110.3(3) . . ?
N00T Ti04 O00B 96.0(3) . . ?
N00T Ti04 N00P 116.1(3) . . ?
N00T Ti04 N00V 97.2(3) . . ?
N00V Ti04 P007 129.6(2) . . ?
N00V Ti04 O00B 161.6(3) . . ?
N00V Ti04 N00P 94.8(3) . . ?
O00A P005 Ti01 134.2(3) . . ?
O00A P005 O00G 100.0(4) . . ?
O00A P005 N00L 117.5(4) . . ?
O00G P005 Ti01 125.7(3) . . ?
O00G P005 N00L 109.5(4) . . ?
O00H P005 Ti01 53.2(2) . . ?
O00H P005 O00A 113.2(3) . . ?
O00H P005 O00G 114.9(4) . . ?
O00H P005 N00L 102.3(4) . . ?
N00L P005 Ti01 49.1(3) . . ?
O00C P006 Ti02 53.0(2) . . ?
O00C P006 O00E 114.7(4) . . ?
O00C P006 O00J 112.6(3) . . ?
O00C P006 N00N 102.4(4) . . ?
O00E P006 Ti02 122.7(3) . . ?
O00E P006 O00J 100.1(4) . . ?
O00E P006 N00N 109.6(4) . . ?
O00J P006 Ti02 137.2(3) . . ?
O00J P006 N00N 118.0(4) . . ?
N00N P006 Ti02 49.6(3) . . ?
O009 P007 Ti04 132.2(3) . . ?
O009 P007 O00K 106.1(4) . . ?
O009 P007 N00P 112.2(4) . . ?
O00B P007 Ti04 55.2(2) . . ?
O00B P007 O009 113.7(4) . . ?
O00B P007 O00K 112.6(4) . . ?
O00B P007 N00P 103.9(4) . . ?
O00K P007 Ti04 121.2(3) . . ?
O00K P007 N00P 108.3(4) . . ?
N00P P007 Ti04 48.9(3) . . ?
O00D P008 Ti03 53.2(2) . . ?
O00D P008 O00F 116.0(4) . . ?
O00D P008 O00I 106.3(4) . . ?
O00D P008 N00M 102.8(4) . . ?
O00F P008 Ti03 127.3(3) . . ?
O00F P008 O00I 106.1(4) . . ?
O00F P008 N00M 109.4(4) . . ?
O00I P008 Ti03 126.6(3) . . ?
O00I P008 N00M 116.5(4) . . ?
N00M P008 Ti03 49.6(3) . . ?
C020 O009 P007 125.0(6) . . ?
C01T O00A P005 122.0(6) . . ?
P007 O00B Ti04 92.3(3) . . ?
P006 O00C Ti02 93.9(3) . . ?
P008 O00D Ti03 93.7(3) . . ?
C01Y O00E P006 121.8(6) . . ?
C02G O00F P008 120.0(6) . . ?
C01Z O00G P005 122.7(6) . . ?
P005 O00H Ti01 93.7(3) . . ?
C01F O00I P008 122.7(6) . . ?
C021 O00J P006 122.9(6) . . ?
C01S O00K P007 122.4(6) . . ?
P005 N00L Ti01 96.7(3) . . ?
C00Z N00L Ti01 134.5(6) . . ?
C00Z N00L P005 128.6(6) . . ?
P008 N00M Ti03 95.0(3) . . ?
C019 N00M Ti03 133.3(6) . . ?
C019 N00M P008 130.7(6) . . ?
P006 N00N Ti02 95.5(3) . . ?
C01A N00N Ti02 134.5(6) . . ?
C01A N00N P006 129.8(6) . . ?
C01Q N00O Ti02 123.9(6) . . ?
C027 N00O Ti02 125.1(6) . . ?
C027 N00O C01Q 111.0(8) . . ?
P007 N00P Ti04 95.8(4) . . ?
C012 N00P Ti04 137.4(6) . . ?
C012 N00P P007 126.8(6) . . ?
C01P N00Q Ti01 126.5(7) . . ?
C01P N00Q C030 108.6(8) . . ?
C030 N00Q Ti01 124.7(7) . . ?
C02P N00R Ti02 128.0(6) . . ?
C02P N00R C02T 110.3(8) . . ?
C02T N00R Ti02 121.1(7) . . ?
C02R N00S Ti04 125.6(7) . . ?
C02R N00S C02U 110.2(8) . . ?
C02U N00S Ti04 124.1(7) . . ?
C01R N00T Ti04 123.4(6) . . ?
C01R N00T C02X 110.9(8) . . ?
C02X N00T Ti04 125.6(7) . . ?
C022 N00U Ti01 126.6(7) . . ?
C022 N00U C02N 110.3(8) . . ?
C02N N00U Ti01 121.0(6) . . ?
C02I N00V Ti04 126.1(6) . . ?
C02I N00V C02Y 109.4(8) . . ?
C02Y N00V Ti04 122.8(7) . . ?
C01I N00W Ti01 123.9(6) . . ?
C01I N00W C02V 111.6(8) . . ?
C02V N00W Ti01 124.4(7) . . ?
C023 N00X Ti03 124.3(6) . . ?
C023 N00X C02A 111.8(8) . . ?
C02A N00X Ti03 123.9(6) . . ?
C02O N00Y Ti03 120.2(6) . . ?
C02Q N00Y Ti03 128.8(7) . . ?
C02Q N00Y C02O 110.7(8) . . ?
C014 C00Z N00L 120.1(8) . . ?
C014 C00Z C016 120.8(8) . . ?
C016 C00Z N00L 119.1(8) . . ?
C024 N010 Ti02 122.4(6) . . ?
C02F N010 Ti02 127.2(7) . . ?
C02F N010 C024 110.3(8) . . ?
C02S N011 Ti03 120.4(7) . . ?
C02S N011 C02Z 111.0(9) . . ?
C02Z N011 Ti03 127.9(7) . . ?
N00P C012 C015 118.3(8) . . ?
C018 C012 N00P 120.4(8) . . ?
C018 C012 C015 121.3(8) . . ?
C01A C013 C026 122.1(8) . . ?
C02C C013 C01A 117.0(9) . . ?
C02C C013 C026 120.9(9) . . ?
C00Z C014 C01L 121.4(8) . . ?
C01G C014 C00Z 118.1(8) . . ?
C01G C014 C01L 120.5(9) . . ?
C012 C015 C01M 120.2(8) . . ?
C01E C015 C012 117.4(9) . . ?
C01E C015 C01M 122.3(8) . . ?
C00Z C016 C02E 122.4(8) . . ?
C017 C016 C00Z 117.7(9) . . ?
C017 C016 C02E 120.0(9) . . ?
C016 C017 H017 118.7 . . ?
C01C C017 C016 122.6(9) . . ?
C01C C017 H017 118.7 . . ?
C012 C018 C01B 117.7(9) . . ?
C012 C018 C02M 121.6(8) . . ?
C01B C018 C02M 120.7(9) . . ?
C01D C019 N00M 118.1(9) . . ?
C01J C019 N00M 120.0(9) . . ?
C01J C019 C01D 121.9(9) . . ?
C013 C01A N00N 119.0(8) . . ?
C01O C01A N00N 119.9(9) . . ?
C01O C01A C013 121.1(9) . . ?
C018 C01B H7BA 119.1 . . ?
C01H C01B C018 121.7(9) . . ?
C01H C01B H7BA 119.1 . . ?
C017 C01C H01C 120.7 . . ?
C017 C01C C01G 118.6(9) . . ?
C01G C01C H01C 120.7 . . ?
C019 C01D C01V 116.9(9) . . ?
C019 C01D C029 122.7(9) . . ?
C01V C01D C029 120.3(9) . . ?
C015 C01E H8BA 118.9 . . ?
C01H C01E C015 122.2(9) . . ?
C01H C01E H8BA 118.9 . . ?
O00I C01F H01Y 110.1 . . ?
O00I C01F H 110.1 . . ?
O00I C01F C01U 107.9(8) . . ?
H01Y C01F H 108.4 . . ?
C01U C01F H01Y 110.1 . . ?
C01U C01F H 110.1 . . ?
C014 C01G H01G 119.0 . . ?
C01C C01G C014 122.1(9) . . ?
C01C C01G H01G 119.0 . . ?
C01B C01H H9BA 120.2 . . ?
C01E C01H C01B 119.7(9) . . ?
C01E C01H H9BA 120.2 . . ?
N00W C01I H01A 109.5 . . ?
N00W C01I H01B 109.5 . . ?
N00W C01I H01D 109.5 . . ?
H01A C01I H01B 109.5 . . ?
H01A C01I H01D 109.5 . . ?
H01B C01I H01D 109.5 . . ?
C019 C01J C01X 118.5(9) . . ?
C019 C01J C02K 122.3(9) . . ?
C01X C01J C02K 119.1(9) . . ?
C01V C01K H01Z 120.8 . . ?
C01X C01K H01Z 120.8 . . ?
C01X C01K C01V 118.4(10) . . ?
C014 C01L H01E 109.5 . . ?
C014 C01L H01F 109.5 . . ?
C014 C01L H01H 109.5 . . ?
H01E C01L H01F 109.5 . . ?
H01E C01L H01H 109.5 . . ?
H01F C01L H01H 109.5 . . ?
C015 C01M H0CA 109.5 . . ?
C015 C01M HA 109.5 . . ?
C015 C01M HB 109.5 . . ?
H0CA C01M HA 109.5 . . ?
H0CA C01M HB 109.5 . . ?
HA C01M HB 109.5 . . ?
H01I C01N H01J 109.5 . . ?
H01I C01N H01K 109.5 . . ?
H01J C01N H01K 109.5 . . ?
C01T C01N H01I 109.5 . . ?
C01T C01N H01J 109.5 . . ?
C01T C01N H01K 109.5 . . ?
C01A C01O C01W 119.6(9) . . ?
C01A C01O C02D 122.1(9) . . ?
C01W C01O C02D 118.3(9) . . ?
N00Q C01P H01L 109.5 . . ?
N00Q C01P H01M 109.5 . . ?
N00Q C01P H01N 109.5 . . ?
H01L C01P H01M 109.5 . . ?
H01L C01P H01N 109.5 . . ?
H01M C01P H01N 109.5 . . ?
N00O C01Q H01S 109.5 . . ?
N00O C01Q H01T 109.5 . . ?
N00O C01Q H01U 109.5 . . ?
H01S C01Q H01T 109.5 . . ?
H01S C01Q H01U 109.5 . . ?
H01T C01Q H01U 109.5 . . ?
N00T C01R H1CA 109.5 . . ?
N00T C01R HC 109.5 . . ?
N00T C01R HD 109.5 . . ?
H1CA C01R HC 109.5 . . ?
H1CA C01R HD 109.5 . . ?
HC C01R HD 109.5 . . ?
O00K C01S H2CA 109.9 . . ?
O00K C01S HE 109.9 . . ?
O00K C01S C02J 109.1(8) . . ?
H2CA C01S HE 108.3 . . ?
C02J C01S H2CA 109.9 . . ?
C02J C01S HE 109.9 . . ?
O00A C01T C01N 109.0(8) . . ?
O00A C01T H01O 109.9 . . ?
O00A C01T H01P 109.9 . . ?
C01N C01T H01O 109.9 . . ?
C01N C01T H01P 109.9 . . ?
H01O C01T H01P 108.3 . . ?
C01F C01U H01 109.5 . . ?
C01F C01U HF 109.5 . . ?
C01F C01U HG 109.5 . . ?
H01 C01U HF 109.5 . . ?
H01 C01U HG 109.5 . . ?
HF C01U HG 109.5 . . ?
C01D C01V H5AA 119.0 . . ?
C01K C01V C01D 121.9(9) . . ?
C01K C01V H5AA 119.0 . . ?
C01O C01W H01W 119.8 . . ?
C025 C01W C01O 120.4(10) . . ?
C025 C01W H01W 119.8 . . ?
C01J C01X H6AA 118.9 . . ?
C01K C01X C01J 122.2(10) . . ?
C01K C01X H6AA 118.9 . . ?
O00E C01Y H01V 110.3 . . ?
O00E C01Y H01X 110.3 . . ?
O00E C01Y C02H 107.1(8) . . ?
H01V C01Y H01X 108.6 . . ?
C02H C01Y H01V 110.3 . . ?
C02H C01Y H01X 110.3 . . ?
O00G C01Z H01Q 110.2 . . ?
O00G C01Z H01R 110.2 . . ?
O00G C01Z C02B 107.3(8) . . ?
H01Q C01Z H01R 108.5 . . ?
C02B C01Z H01Q 110.2 . . ?
C02B C01Z H01R 110.2 . . ?
O009 C020 H3CA 109.8 . . ?
O009 C020 HH 109.8 . . ?
O009 C020 C02L 109.2(8) . . ?
H3CA C020 HH 108.3 . . ?
C02L C020 H3CA 109.8 . . ?
C02L C020 HH 109.8 . . ?
O00J C021 H02P 110.3 . . ?
O00J C021 H02Q 110.3 . . ?
O00J C021 C028 107.0(8) . . ?
H02P C021 H02Q 108.6 . . ?
C028 C021 H02P 110.3 . . ?
C028 C021 H02Q 110.3 . . ?
N00U C022 H02A 109.5 . . ?
N00U C022 H02B 109.5 . . ?
N00U C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
N00X C023 H7AA 109.5 . . ?
N00X C023 HI 109.5 . . ?
N00X C023 HJ 109.5 . . ?
H7AA C023 HI 109.5 . . ?
H7AA C023 HJ 109.5 . . ?
HI C023 HJ 109.5 . . ?
N010 C024 H02R 109.5 . . ?
N010 C024 H02S 109.5 . . ?
N010 C024 H02T 109.5 . . ?
H02R C024 H02S 109.5 . . ?
H02R C024 H02T 109.5 . . ?
H02S C024 H02T 109.5 . . ?
C01W C025 H025 120.4 . . ?
C02C C025 C01W 119.2(10) . . ?
C02C C025 H025 120.4 . . ?
C013 C026 H02U 109.5 . . ?
C013 C026 H02V 109.5 . . ?
C013 C026 H02W 109.5 . . ?
H02U C026 H02V 109.5 . . ?
H02U C026 H02W 109.5 . . ?
H02V C026 H02W 109.5 . . ?
N00O C027 H02X 109.5 . . ?
N00O C027 H02Y 109.5 . . ?
N00O C027 HK 109.5 . . ?
H02X C027 H02Y 109.5 . . ?
H02X C027 HK 109.5 . . ?
H02Y C027 HK 109.5 . . ?
C021 C028 H02Z 109.5 . . ?
C021 C028 HL 109.5 . . ?
C021 C028 HM 109.5 . . ?
H02Z C028 HL 109.5 . . ?
H02Z C028 HM 109.5 . . ?
HL C028 HM 109.5 . . ?
C01D C029 H8AA 109.5 . . ?
C01D C029 HN 109.5 . . ?
C01D C029 HO 109.5 . . ?
H8AA C029 HN 109.5 . . ?
H8AA C029 HO 109.5 . . ?
HN C029 HO 109.5 . . ?
N00X C02A H9AA 109.5 . . ?
N00X C02A HP 109.5 . . ?
N00X C02A HQ 109.5 . . ?
H9AA C02A HP 109.5 . . ?
H9AA C02A HQ 109.5 . . ?
HP C02A HQ 109.5 . . ?
C01Z C02B H02D 109.5 . . ?
C01Z C02B H02E 109.5 . . ?
C01Z C02B H02F 109.5 . . ?
H02D C02B H02E 109.5 . . ?
H02D C02B H02F 109.5 . . ?
H02E C02B H02F 109.5 . . ?
C013 C02C H02 118.6 . . ?
C025 C02C C013 122.7(10) . . ?
C025 C02C H02 118.6 . . ?
C01O C02D H0AA 109.5 . . ?
C01O C02D HR 109.5 . . ?
C01O C02D HS 109.5 . . ?
H0AA C02D HR 109.5 . . ?
H0AA C02D HS 109.5 . . ?
HR C02D HS 109.5 . . ?
C016 C02E H02G 109.5 . . ?
C016 C02E H02H 109.5 . . ?
C016 C02E H02I 109.5 . . ?
H02G C02E H02H 109.5 . . ?
H02G C02E H02I 109.5 . . ?
H02H C02E H02I 109.5 . . ?
N010 C02F H1AA 109.5 . . ?
N010 C02F HT 109.5 . . ?
N010 C02F HU 109.5 . . ?
H1AA C02F HT 109.5 . . ?
H1AA C02F HU 109.5 . . ?
HT C02F HU 109.5 . . ?
O00F C02G H0BA 110.0 . . ?
O00F C02G HV 110.0 . . ?
O00F C02G C02W 108.4(8) . . ?
H0BA C02G HV 108.4 . . ?
C02W C02G H0BA 110.0 . . ?
C02W C02G HV 110.0 . . ?
C01Y C02H H2AA 109.5 . . ?
C01Y C02H HW 109.5 . . ?
C01Y C02H HX 109.5 . . ?
H2AA C02H HW 109.5 . . ?
H2AA C02H HX 109.5 . . ?
HW C02H HX 109.5 . . ?
N00V C02I H4CA 109.5 . . ?
N00V C02I HY 109.5 . . ?
N00V C02I HZ 109.5 . . ?
H4CA C02I HY 109.5 . . ?
H4CA C02I HZ 109.5 . . ?
HY C02I HZ 109.5 . . ?
C01S C02J H5CA 109.5 . . ?
C01S C02J H2DA 109.5 . . ?
C01S C02J H3DA 109.5 . . ?
H5CA C02J H2DA 109.5 . . ?
H5CA C02J H3DA 109.5 . . ?
H2DA C02J H3DA 109.5 . . ?
C01J C02K H1BA 109.5 . . ?
C01J C02K H4DA 109.5 . . ?
C01J C02K H5DA 109.5 . . ?
H1BA C02K H4DA 109.5 . . ?
H1BA C02K H5DA 109.5 . . ?
H4DA C02K H5DA 109.5 . . ?
C020 C02L H6CA 109.5 . . ?
C020 C02L H6DA 109.5 . . ?
C020 C02L H7DA 109.5 . . ?
H6CA C02L H6DA 109.5 . . ?
H6CA C02L H7DA 109.5 . . ?
H6DA C02L H7DA 109.5 . . ?
C018 C02M H7CA 109.5 . . ?
C018 C02M H8DA 109.5 . . ?
C018 C02M H9DA 109.5 . . ?
H7CA C02M H8DA 109.5 . . ?
H7CA C02M H9DA 109.5 . . ?
H8DA C02M H9DA 109.5 . . ?
N00U C02N H02J 109.5 . . ?
N00U C02N H02K 109.5 . . ?
N00U C02N H02L 109.5 . . ?
H02J C02N H02K 109.5 . . ?
H02J C02N H02L 109.5 . . ?
H02K C02N H02L 109.5 . . ?
N00Y C02O H2BA 109.5 . . ?
N00Y C02O H0EA 109.5 . . ?
N00Y C02O H1EA 109.5 . . ?
H2BA C02O H0EA 109.5 . . ?
H2BA C02O H1EA 109.5 . . ?
H0EA C02O H1EA 109.5 . . ?
N00R C02P H3AA 109.5 . . ?
N00R C02P H2EA 109.5 . . ?
N00R C02P H3EA 109.5 . . ?
H3AA C02P H2EA 109.5 . . ?
H3AA C02P H3EA 109.5 . . ?
H2EA C02P H3EA 109.5 . . ?
N00Y C02Q H3BA 109.5 . . ?
N00Y C02Q H4EA 109.5 . . ?
N00Y C02Q H5EA 109.5 . . ?
H3BA C02Q H4EA 109.5 . . ?
H3BA C02Q H5EA 109.5 . . ?
H4EA C02Q H5EA 109.5 . . ?
N00S C02R H8CA 109.5 . . ?
N00S C02R H6EA 109.5 . . ?
N00S C02R H7EA 109.5 . . ?
H8CA C02R H6EA 109.5 . . ?
H8CA C02R H7EA 109.5 . . ?
H6EA C02R H7EA 109.5 . . ?
N011 C02S H4BA 109.5 . . ?
N011 C02S H8EA 109.5 . . ?
N011 C02S H9EA 109.5 . . ?
H4BA C02S H8EA 109.5 . . ?
H4BA C02S H9EA 109.5 . . ?
H8EA C02S H9EA 109.5 . . ?
N00R C02T H4AA 109.5 . . ?
N00R C02T H0FA 109.5 . . ?
N00R C02T H1FA 109.5 . . ?
H4AA C02T H0FA 109.5 . . ?
H4AA C02T H1FA 109.5 . . ?
H0FA C02T H1FA 109.5 . . ?
N00S C02U H9CA 109.5 . . ?
N00S C02U H2FA 109.5 . . ?
N00S C02U H3FA 109.5 . . ?
H9CA C02U H2FA 109.5 . . ?
H9CA C02U H3FA 109.5 . . ?
H2FA C02U H3FA 109.5 . . ?
N00W C02V H02M 109.5 . . ?
N00W C02V H02N 109.5 . . ?
N00W C02V H02O 109.5 . . ?
H02M C02V H02N 109.5 . . ?
H02M C02V H02O 109.5 . . ?
H02N C02V H02O 109.5 . . ?
C02G C02W H5BA 109.5 . . ?
C02G C02W H4FA 109.5 . . ?
C02G C02W H5FA 109.5 . . ?
H5BA C02W H4FA 109.5 . . ?
H5BA C02W H5FA 109.5 . . ?
H4FA C02W H5FA 109.5 . . ?
N00T C02X H0DA 109.5 . . ?
N00T C02X H6FA 109.5 . . ?
N00T C02X H7FA 109.5 . . ?
H0DA C02X H6FA 109.5 . . ?
H0DA C02X H7FA 109.5 . . ?
H6FA C02X H7FA 109.5 . . ?
N00V C02Y H1DA 109.5 . . ?
N00V C02Y H8FA 109.5 . . ?
N00V C02Y H9FA 109.5 . . ?
H1DA C02Y H8FA 109.5 . . ?
H1DA C02Y H9FA 109.5 . . ?
H8FA C02Y H9FA 109.5 . . ?
N011 C02Z H6BA 109.5 . . ?
N011 C02Z H0GA 109.5 . . ?
N011 C02Z H1GA 109.5 . . ?
H6BA C02Z H0GA 109.5 . . ?
H6BA C02Z H1GA 109.5 . . ?
H0GA C02Z H1GA 109.5 . . ?
N00Q C030 H03A 109.5 . . ?
N00Q C030 H03B 109.5 . . ?
N00Q C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_original_sample_id mp-136
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_ls466-copy-copy     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Several crystal batches using different solvents/methods were made and 
sampled in an attempt to obtain higher quality crystals, however no further 
diffracting crystrals were obtained from these efforts.  
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ls592-copy
_database_code_depnum_ccdc_archive 'CCDC 1573722'
loop_
_audit_author_name
_audit_author_address
'Damon Gilmour'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2016-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H42 N4 O6 P2 Ti'
_chemical_formula_sum            'C24 H42 N4 O6 P2 Ti'
_chemical_formula_weight         592.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.9388(2)
_cell_length_b                   15.5890(4)
_cell_length_c                   19.0437(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2950.55(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.026
_cell_measurement_theta_min      2.312
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0549 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.9046.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20118
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.040
_diffrn_reflns_theta_min         2.139
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7621
_reflns_number_total             8617
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 3004 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         8617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.036
_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)+(0.0333P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00N(H00D,H00F), C00P(H00H,H00L), C00U(H00W,H00X), C00Z(H1AA,HF)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M),
 C00O(H00O), C00R(H00R), C00S(H00S), C00X(H00)
2.c Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00C), C00Q(H00N,H00P,H00Q), C00T(H00T,H00U,H00V), C00V(H00Y,H,
 HA), C00W(H00Z,HB,HC), C00Y(H0AA,HD,HE), C010(H01A,H01B,H01C), C011(H01D,H01E,
 H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti01 Ti 0.38922(4) 0.52080(3) 0.45529(2) 0.00906(9) Uani 1 1 d . . . . .
P002 P 0.36074(6) 0.51517(4) 0.60005(3) 0.01093(12) Uani 1 1 d . . . . .
P003 P 0.56127(6) 0.38485(4) 0.42527(3) 0.01160(12) Uani 1 1 d . . . . .
O004 O 0.48854(15) 0.51998(11) 0.55809(8) 0.0121(3) Uani 1 1 d . . . . .
O005 O 0.43374(17) 0.38445(10) 0.46761(8) 0.0129(3) Uani 1 1 d . . . . .
O006 O 0.56214(18) 0.32367(11) 0.35922(9) 0.0159(4) Uani 1 1 d . . . . .
O007 O 0.34917(18) 0.58626(11) 0.65887(9) 0.0149(4) Uani 1 1 d . . . . .
O008 O 0.35002(18) 0.43528(11) 0.65019(9) 0.0153(4) Uani 1 1 d . . . . .
O009 O 0.68333(18) 0.34106(11) 0.46322(9) 0.0169(4) Uani 1 1 d . . . . .
N00A N 0.2592(2) 0.49527(13) 0.38518(10) 0.0138(4) Uani 1 1 d . . . . .
N00B N 0.24837(18) 0.52053(13) 0.53962(10) 0.0110(4) Uani 1 1 d . . . . .
N00C N 0.57538(18) 0.48456(13) 0.40480(10) 0.0110(4) Uani 1 1 d . . . . .
N00D N 0.41513(19) 0.64088(12) 0.44314(10) 0.0120(4) Uani 1 1 d . . . . .
C00E C 0.8647(2) 0.50217(16) 0.28035(13) 0.0184(5) Uani 1 1 d . . . . .
H00E H 0.9437 0.4713 0.2682 0.022 Uiso 1 1 calc R . . . .
C00F C 0.6630(2) 0.51496(16) 0.35235(12) 0.0118(4) Uani 1 1 d . . . . .
C00G C 0.6319(3) 0.59026(15) 0.31485(13) 0.0146(5) Uani 1 1 d . . . . .
H00G H 0.5521 0.6210 0.3258 0.018 Uiso 1 1 calc R . . . .
C00H C 0.1093(2) 0.53347(14) 0.55154(12) 0.0120(4) Uani 1 1 d . . . . .
C00I C -0.1680(2) 0.56061(17) 0.57248(15) 0.0209(6) Uani 1 1 d . . . . .
H00I H -0.2616 0.5696 0.5793 0.025 Uiso 1 1 calc R . . . .
C00J C -0.1107(3) 0.57290(16) 0.50713(14) 0.0193(5) Uani 1 1 d . . . . .
H00J H -0.1656 0.5902 0.4688 0.023 Uiso 1 1 calc R . . . .
C00K C 0.0264(2) 0.56019(16) 0.49680(13) 0.0149(5) Uani 1 1 d . . . . .
H00K H 0.0641 0.5699 0.4517 0.018 Uiso 1 1 calc R . . . .
C00L C 0.1690(3) 0.42161(17) 0.39072(14) 0.0192(5) Uani 1 1 d . . . . .
H00A H 0.1875 0.3815 0.3523 0.029 Uiso 1 1 calc GR . . . .
H00B H 0.0755 0.4412 0.3878 0.029 Uiso 1 1 calc GR . . . .
H00C H 0.1836 0.3928 0.4358 0.029 Uiso 1 1 calc GR . . . .
C00M C -0.0874(3) 0.53504(17) 0.62766(15) 0.0207(6) Uani 1 1 d . . . . .
H00M H -0.1259 0.5269 0.6728 0.025 Uiso 1 1 calc R . . . .
C00N C 0.7069(3) 0.35305(18) 0.53820(14) 0.0219(6) Uani 1 1 d . . . . .
H00D H 0.6485 0.3141 0.5658 0.026 Uiso 1 1 calc R . . . .
H00F H 0.6865 0.4129 0.5519 0.026 Uiso 1 1 calc R . . . .
C00O C 0.7153(3) 0.61991(17) 0.26256(14) 0.0198(5) Uani 1 1 d . . . . .
H00O H 0.6926 0.6713 0.2385 0.024 Uiso 1 1 calc R . . . .
C00P C 0.3061(3) 0.35211(16) 0.62283(14) 0.0199(6) Uani 1 1 d . . . . .
H00H H 0.3389 0.3442 0.5742 0.024 Uiso 1 1 calc R . . . .
H00L H 0.2066 0.3489 0.6225 0.024 Uiso 1 1 calc R . . . .
C00Q C 0.3066(3) 0.70154(16) 0.42992(15) 0.0194(5) Uani 1 1 d . . . . .
H00N H 0.2244 0.6701 0.4179 0.029 Uiso 1 1 calc GR . . . .
H00P H 0.3316 0.7392 0.3908 0.029 Uiso 1 1 calc GR . . . .
H00Q H 0.2909 0.7361 0.4721 0.029 Uiso 1 1 calc GR . . . .
C00R C 0.7831(2) 0.47239(17) 0.33435(13) 0.0164(5) Uani 1 1 d . . . . .
H00R H 0.8087 0.4224 0.3596 0.020 Uiso 1 1 calc R . . . .
C00S C 0.8323(3) 0.57627(17) 0.24413(14) 0.0197(6) Uani 1 1 d . . . . .
H00S H 0.8885 0.5969 0.2075 0.024 Uiso 1 1 calc R . . . .
C00T C 0.2391(3) 0.54028(18) 0.31879(13) 0.0222(6) Uani 1 1 d . . . . .
H00T H 0.1479 0.5642 0.3174 0.033 Uiso 1 1 calc GR . . . .
H00U H 0.2510 0.5001 0.2797 0.033 Uiso 1 1 calc GR . . . .
H00V H 0.3049 0.5869 0.3147 0.033 Uiso 1 1 calc GR . . . .
C00U C 0.4797(3) 0.34159(17) 0.29845(13) 0.0196(5) Uani 1 1 d . . . . .
H00W H 0.4800 0.4038 0.2881 0.024 Uiso 1 1 calc R . . . .
H00X H 0.3858 0.3232 0.3069 0.024 Uiso 1 1 calc R . . . .
C00V C 0.5390(2) 0.68582(16) 0.46125(14) 0.0174(5) Uani 1 1 d . . . . .
H00Y H 0.5234 0.7221 0.5025 0.026 Uiso 1 1 calc GR . . . .
H H 0.5672 0.7217 0.4216 0.026 Uiso 1 1 calc GR . . . .
HA H 0.6097 0.6439 0.4718 0.026 Uiso 1 1 calc GR . . . .
C00W C 0.8524(3) 0.33311(19) 0.55179(16) 0.0305(7) Uani 1 1 d . . . . .
H00Z H 0.9090 0.3741 0.5264 0.046 Uiso 1 1 calc GR . . . .
HB H 0.8724 0.2748 0.5356 0.046 Uiso 1 1 calc GR . . . .
HC H 0.8706 0.3374 0.6022 0.046 Uiso 1 1 calc GR . . . .
C00X C 0.0500(2) 0.52103(17) 0.61787(13) 0.0163(5) Uani 1 1 d . . . . .
H00 H 0.1040 0.5029 0.6563 0.020 Uiso 1 1 calc R . . . .
C00Y C 0.5395(3) 0.29214(18) 0.23802(14) 0.0236(6) Uani 1 1 d . . . . .
H0AA H 0.4856 0.3020 0.1957 0.035 Uiso 1 1 calc GR . . . .
HD H 0.5397 0.2308 0.2493 0.035 Uiso 1 1 calc GR . . . .
HE H 0.6320 0.3115 0.2299 0.035 Uiso 1 1 calc GR . . . .
C00Z C 0.3571(3) 0.67563(16) 0.63818(14) 0.0208(6) Uani 1 1 d . . . . .
H1AA H 0.2806 0.7077 0.6587 0.025 Uiso 1 1 calc R . . . .
HF H 0.3513 0.6802 0.5864 0.025 Uiso 1 1 calc R . . . .
C010 C 0.3627(3) 0.28420(18) 0.66950(16) 0.0296(7) Uani 1 1 d . . . . .
H01A H 0.3272 0.2282 0.6554 0.044 Uiso 1 1 calc GR . . . .
H01B H 0.3371 0.2960 0.7182 0.044 Uiso 1 1 calc GR . . . .
H01C H 0.4610 0.2839 0.6655 0.044 Uiso 1 1 calc GR . . . .
C011 C 0.4865(4) 0.7137(2) 0.66290(18) 0.0393(8) Uani 1 1 d . . . . .
H01D H 0.5617 0.6857 0.6388 0.059 Uiso 1 1 calc GR . . . .
H01E H 0.4952 0.7050 0.7137 0.059 Uiso 1 1 calc GR . . . .
H01F H 0.4874 0.7752 0.6525 0.059 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti01 O004 2.1924(15) . ?
Ti01 O005 2.1838(16) . ?
Ti01 N00A 1.900(2) . ?
Ti01 N00B 2.1304(19) . ?
Ti01 N00C 2.1603(19) . ?
Ti01 N00D 1.9036(19) . ?
P002 O004 1.5026(16) . ?
P002 O007 1.5800(18) . ?
P002 O008 1.5729(18) . ?
P002 N00B 1.6058(19) . ?
P003 O005 1.5023(17) . ?
P003 O006 1.5786(17) . ?
P003 O009 1.5684(18) . ?
P003 N00C 1.609(2) . ?
O006 C00U 1.445(3) . ?
O007 C00Z 1.450(3) . ?
O008 C00P 1.464(3) . ?
O009 C00N 1.459(3) . ?
N00A C00L 1.460(3) . ?
N00A C00T 1.460(3) . ?
N00B C00H 1.416(3) . ?
N00C C00F 1.407(3) . ?
N00D C00Q 1.456(3) . ?
N00D C00V 1.458(3) . ?
C00E H00E 0.9500 . ?
C00E C00R 1.390(3) . ?
C00E C00S 1.383(4) . ?
C00F C00G 1.408(3) . ?
C00F C00R 1.408(3) . ?
C00G H00G 0.9500 . ?
C00G C00O 1.376(3) . ?
C00H C00K 1.392(3) . ?
C00H C00X 1.407(3) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.382(4) . ?
C00I C00M 1.380(4) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.391(3) . ?
C00K H00K 0.9500 . ?
C00L H00A 0.9800 . ?
C00L H00B 0.9800 . ?
C00L H00C 0.9800 . ?
C00M H00M 0.9500 . ?
C00M C00X 1.396(3) . ?
C00N H00D 0.9900 . ?
C00N H00F 0.9900 . ?
C00N C00W 1.501(4) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.392(4) . ?
C00P H00H 0.9900 . ?
C00P H00L 0.9900 . ?
C00P C010 1.492(4) . ?
C00Q H00N 0.9800 . ?
C00Q H00P 0.9800 . ?
C00Q H00Q 0.9800 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9800 . ?
C00T H00U 0.9800 . ?
C00T H00V 0.9800 . ?
C00U H00W 0.9900 . ?
C00U H00X 0.9900 . ?
C00U C00Y 1.507(3) . ?
C00V H00Y 0.9800 . ?
C00V H 0.9800 . ?
C00V HA 0.9800 . ?
C00W H00Z 0.9800 . ?
C00W HB 0.9800 . ?
C00W HC 0.9800 . ?
C00X H00 0.9500 . ?
C00Y H0AA 0.9800 . ?
C00Y HD 0.9800 . ?
C00Y HE 0.9800 . ?
C00Z H1AA 0.9900 . ?
C00Z HF 0.9900 . ?
C00Z C011 1.492(4) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P002 Ti01 P003 104.06(2) . . ?
O004 Ti01 P002 32.65(4) . . ?
O004 Ti01 P003 84.39(5) . . ?
O005 Ti01 P002 83.28(5) . . ?
O005 Ti01 P003 32.46(4) . . ?
O005 Ti01 O004 78.88(6) . . ?
N00A Ti01 P002 128.50(6) . . ?
N00A Ti01 P003 96.55(6) . . ?
N00A Ti01 O004 158.80(8) . . ?
N00A Ti01 O005 90.54(8) . . ?
N00A Ti01 N00B 94.72(8) . . ?
N00A Ti01 N00C 102.41(8) . . ?
N00A Ti01 N00D 102.27(9) . . ?
N00B Ti01 P002 35.25(5) . . ?
N00B Ti01 P003 123.86(6) . . ?
N00B Ti01 O004 67.84(6) . . ?
N00B Ti01 O005 92.88(7) . . ?
N00B Ti01 N00C 153.87(7) . . ?
N00C Ti01 P002 121.45(5) . . ?
N00C Ti01 P003 35.22(5) . . ?
N00C Ti01 O004 90.59(7) . . ?
N00C Ti01 O005 67.65(7) . . ?
N00D Ti01 P002 99.55(6) . . ?
N00D Ti01 P003 129.86(6) . . ?
N00D Ti01 O004 93.06(8) . . ?
N00D Ti01 O005 160.52(7) . . ?
N00D Ti01 N00B 100.51(8) . . ?
N00D Ti01 N00C 95.00(8) . . ?
O004 P002 Ti01 51.92(6) . . ?
O004 P002 O007 113.80(10) . . ?
O004 P002 O008 114.81(10) . . ?
O004 P002 N00B 101.78(9) . . ?
O007 P002 Ti01 133.64(7) . . ?
O007 P002 N00B 114.90(10) . . ?
O008 P002 Ti01 129.46(7) . . ?
O008 P002 O007 96.90(9) . . ?
O008 P002 N00B 115.42(10) . . ?
N00B P002 Ti01 49.97(7) . . ?
O005 P003 Ti01 51.27(6) . . ?
O005 P003 O006 115.45(10) . . ?
O005 P003 O009 113.79(10) . . ?
O005 P003 N00C 101.99(9) . . ?
O006 P003 Ti01 128.85(7) . . ?
O006 P003 N00C 112.97(10) . . ?
O009 P003 Ti01 135.41(7) . . ?
O009 P003 O006 95.73(9) . . ?
O009 P003 N00C 117.70(10) . . ?
N00C P003 Ti01 50.76(7) . . ?
P002 O004 Ti01 95.43(7) . . ?
P003 O005 Ti01 96.27(8) . . ?
C00U O006 P003 121.21(15) . . ?
C00Z O007 P002 118.51(16) . . ?
C00P O008 P002 120.36(15) . . ?
C00N O009 P003 121.28(16) . . ?
C00L N00A Ti01 122.09(16) . . ?
C00T N00A Ti01 126.94(17) . . ?
C00T N00A C00L 110.9(2) . . ?
P002 N00B Ti01 94.78(9) . . ?
C00H N00B Ti01 139.68(15) . . ?
C00H N00B P002 124.87(16) . . ?
P003 N00C Ti01 94.02(9) . . ?
C00F N00C Ti01 139.27(16) . . ?
C00F N00C P003 123.46(16) . . ?
C00Q N00D Ti01 124.02(16) . . ?
C00Q N00D C00V 110.74(18) . . ?
C00V N00D Ti01 123.92(15) . . ?
C00R C00E H00E 119.6 . . ?
C00S C00E H00E 119.6 . . ?
C00S C00E C00R 120.8(2) . . ?
N00C C00F C00G 120.3(2) . . ?
C00R C00F N00C 122.6(2) . . ?
C00R C00F C00G 117.1(2) . . ?
C00F C00G H00G 119.5 . . ?
C00O C00G C00F 121.0(2) . . ?
C00O C00G H00G 119.5 . . ?
C00K C00H N00B 120.0(2) . . ?
C00K C00H C00X 117.8(2) . . ?
C00X C00H N00B 122.2(2) . . ?
C00J C00I H00I 120.4 . . ?
C00M C00I H00I 120.4 . . ?
C00M C00I C00J 119.1(2) . . ?
C00I C00J H00J 119.6 . . ?
C00I C00J C00K 120.7(3) . . ?
C00K C00J H00J 119.6 . . ?
C00H C00K H00K 119.5 . . ?
C00J C00K C00H 121.1(2) . . ?
C00J C00K H00K 119.5 . . ?
N00A C00L H00A 109.5 . . ?
N00A C00L H00B 109.5 . . ?
N00A C00L H00C 109.5 . . ?
H00A C00L H00B 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00B C00L H00C 109.5 . . ?
C00I C00M H00M 119.6 . . ?
C00I C00M C00X 120.8(2) . . ?
C00X C00M H00M 119.6 . . ?
O009 C00N H00D 110.3 . . ?
O009 C00N H00F 110.3 . . ?
O009 C00N C00W 107.2(2) . . ?
H00D C00N H00F 108.5 . . ?
C00W C00N H00D 110.3 . . ?
C00W C00N H00F 110.3 . . ?
C00G C00O H00O 119.3 . . ?
C00G C00O C00S 121.4(2) . . ?
C00S C00O H00O 119.3 . . ?
O008 C00P H00H 110.2 . . ?
O008 C00P H00L 110.2 . . ?
O008 C00P C010 107.7(2) . . ?
H00H C00P H00L 108.5 . . ?
C010 C00P H00H 110.2 . . ?
C010 C00P H00L 110.2 . . ?
N00D C00Q H00N 109.5 . . ?
N00D C00Q H00P 109.5 . . ?
N00D C00Q H00Q 109.5 . . ?
H00N C00Q H00P 109.5 . . ?
H00N C00Q H00Q 109.5 . . ?
H00P C00Q H00Q 109.5 . . ?
C00E C00R C00F 121.2(2) . . ?
C00E C00R H00R 119.4 . . ?
C00F C00R H00R 119.4 . . ?
C00E C00S C00O 118.5(2) . . ?
C00E C00S H00S 120.8 . . ?
C00O C00S H00S 120.8 . . ?
N00A C00T H00T 109.5 . . ?
N00A C00T H00U 109.5 . . ?
N00A C00T H00V 109.5 . . ?
H00T C00T H00U 109.5 . . ?
H00T C00T H00V 109.5 . . ?
H00U C00T H00V 109.5 . . ?
O006 C00U H00W 110.4 . . ?
O006 C00U H00X 110.4 . . ?
O006 C00U C00Y 106.8(2) . . ?
H00W C00U H00X 108.6 . . ?
C00Y C00U H00W 110.4 . . ?
C00Y C00U H00X 110.4 . . ?
N00D C00V H00Y 109.5 . . ?
N00D C00V H 109.5 . . ?
N00D C00V HA 109.5 . . ?
H00Y C00V H 109.5 . . ?
H00Y C00V HA 109.5 . . ?
H C00V HA 109.5 . . ?
C00N C00W H00Z 109.5 . . ?
C00N C00W HB 109.5 . . ?
C00N C00W HC 109.5 . . ?
H00Z C00W HB 109.5 . . ?
H00Z C00W HC 109.5 . . ?
HB C00W HC 109.5 . . ?
C00H C00X H00 119.7 . . ?
C00M C00X C00H 120.5(2) . . ?
C00M C00X H00 119.7 . . ?
C00U C00Y H0AA 109.5 . . ?
C00U C00Y HD 109.5 . . ?
C00U C00Y HE 109.5 . . ?
H0AA C00Y HD 109.5 . . ?
H0AA C00Y HE 109.5 . . ?
HD C00Y HE 109.5 . . ?
O007 C00Z H1AA 109.7 . . ?
O007 C00Z HF 109.7 . . ?
O007 C00Z C011 110.0(2) . . ?
H1AA C00Z HF 108.2 . . ?
C011 C00Z H1AA 109.7 . . ?
C011 C00Z HF 109.7 . . ?
C00P C010 H01A 109.5 . . ?
C00P C010 H01B 109.5 . . ?
C00P C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00Z C011 H01D 109.5 . . ?
C00Z C011 H01E 109.5 . . ?
C00Z C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_original_sample_id mp-302
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ls627_1
_database_code_depnum_ccdc_archive 'CCDC 1573723'
loop_
_audit_author_name
_audit_author_address
'Damon Gilmour'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2017-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H50 N4 O6 P2 Ti'
_chemical_formula_sum            'C28 H50 N4 O6 P2 Ti'
_chemical_formula_weight         648.56
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.113(3)
_cell_length_b                   10.978(2)
_cell_length_c                   11.644(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.550(6)
_cell_angle_gamma                90
_cell_volume                     1666.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5575
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0561 before and 0.0455 after correction. The Ratio of minimum to maximum transmission is 0.8713. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.103
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9380
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.394
_diffrn_reflns_theta_max         25.394
_diffrn_reflns_theta_min         1.894
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                2706
_reflns_number_total             2916
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.604
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         2916
_refine_ls_number_restraints     592
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+20.2496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1608
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.86(11)
 0.14(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C9-C10
 1.4 with sigma of 0.02
 C9-C10 \\sim C12-C11 \\sim C9A-C10A \\sim C12A-C11A
 with sigma of 0.01
 O2A-C11A \\sim O1A-C9A \\sim O2-C11 \\sim O1-C9
 with sigma of 0.01
 N2-C13 \\sim N2-C14 \\sim N2A-C13A \\sim N2A-C14A
 with sigma of 0.01
 P1-O2 \\sim P1-O1 \\sim P1A-O1A \\sim P1A-O2A
 with sigma of 0.01
 P1A-O3A \\sim P1-O3
 with sigma of 0.01
 P1A-N1A \\sim P1-N1
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C9A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) = Uanis(O3A)
Uanis(C1A) = Uanis(C1)
Uanis(C8) = Uanis(C8A)
Uanis(C2) = Uanis(C2A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=
 Sof(C6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(P1A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=Sof(O1A)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(O2A)=Sof(C12A)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=Sof(N1A)=Sof(O3A)=1-FVAR(1)
 Sof(P1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(N1)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=FVAR(1)
 Fixed Sof: N2(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C14(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) N2A(0.5) C14A(0.5) H14D(0.5) H14E(0.5) H14F(0.5) C13A(0.5)
 H13D(0.5) H13E(0.5) H13F(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C9A(H9AA,H9AB), C11A(H11C,H11D)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C3A(H3A), C4A(H4A), C5A(H5A)
7.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C1A(C2A,C3A,C4A,C5A,C6A)
7.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,
 H8AC), C10A(H10D,H10E,H10F), C12A(H12D,H12E,H12F), C14A(H14D,H14E,H14F),
 C13A(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.5004(4) 0.4781(5) 0.3012(6) 0.0217(13) Uani 0.691(14) 1 d D U . A 1
O1 O 0.4622(9) 0.3454(8) 0.2511(10) 0.028(3) Uani 0.691(14) 1 d D U . A 1
O2 O 0.5475(9) 0.5204(11) 0.2051(10) 0.039(3) Uani 0.691(14) 1 d D U . A 1
O3 O 0.5743(10) 0.4783(13) 0.4352(10) 0.029(2) Uani 0.691(14) 1 d D U . A 1
N1 N 0.4177(16) 0.572(2) 0.306(2) 0.031(3) Uani 0.691(14) 1 d D U . A 1
N2 N 0.5904(18) 0.7404(19) 0.513(3) 0.044(5) Uani 0.5 1 d D U . A 1
C1 C 0.3235(8) 0.6041(12) 0.2055(11) 0.039(3) Uani 0.691(14) 1 d . U . A 1
C2 C 0.3234(9) 0.7011(11) 0.1289(12) 0.043(3) Uani 0.691(14) 1 d G U . A 1
C3 C 0.2324(10) 0.7378(11) 0.0349(10) 0.046(4) Uani 0.691(14) 1 d G U . A 1
H3 H 0.2323 0.8041 -0.0175 0.055 Uiso 0.691(14) 1 calc R . . A 1
C4 C 0.1414(9) 0.6773(13) 0.0176(10) 0.046(4) Uani 0.691(14) 1 d G U . A 1
H4 H 0.0791 0.7024 -0.0466 0.055 Uiso 0.691(14) 1 calc R . . A 1
C5 C 0.1414(8) 0.5802(13) 0.0943(12) 0.044(4) Uani 0.691(14) 1 d G U . A 1
H5 H 0.0792 0.5389 0.0825 0.053 Uiso 0.691(14) 1 calc R . . A 1
C6 C 0.2325(9) 0.5436(11) 0.1883(12) 0.037(4) Uani 0.691(14) 1 d G U . A 1
C7 C 0.4188(16) 0.7709(18) 0.1482(17) 0.051(4) Uani 0.691(14) 1 d . U . A 1
H7A H 0.4444 0.8080 0.2311 0.076 Uiso 0.691(14) 1 calc GR . . A 1
H7B H 0.4038 0.8349 0.0850 0.076 Uiso 0.691(14) 1 calc GR . . A 1
H7C H 0.4709 0.7158 0.1413 0.076 Uiso 0.691(14) 1 calc GR . . A 1
C8 C 0.2327(17) 0.442(2) 0.2746(18) 0.046(4) Uani 0.691(14) 1 d . U . A 1
H8A H 0.2505 0.3656 0.2447 0.070 Uiso 0.691(14) 1 calc GR . . A 1
H8B H 0.1644 0.4350 0.2774 0.070 Uiso 0.691(14) 1 calc GR . . A 1
H8C H 0.2832 0.4597 0.3582 0.070 Uiso 0.691(14) 1 calc GR . . A 1
C9 C 0.4463(14) 0.2502(13) 0.3260(15) 0.046(4) Uani 0.691(14) 1 d D U . A 1
H9A H 0.4536 0.2842 0.4077 0.055 Uiso 0.691(14) 1 calc R . . A 1
H9B H 0.3754 0.2188 0.2852 0.055 Uiso 0.691(14) 1 calc R . . A 1
C10 C 0.5169(18) 0.1517(18) 0.345(2) 0.083(8) Uani 0.691(14) 1 d D U . A 1
H10A H 0.5326 0.1411 0.2705 0.125 Uiso 0.691(14) 1 calc GR . . A 1
H10B H 0.4863 0.0766 0.3609 0.125 Uiso 0.691(14) 1 calc GR . . A 1
H10C H 0.5803 0.1697 0.4164 0.125 Uiso 0.691(14) 1 calc GR . . A 1
C11 C 0.6315(15) 0.4550(17) 0.195(2) 0.073(6) Uani 0.691(14) 1 d D U . A 1
H11A H 0.6046 0.3914 0.1303 0.088 Uiso 0.691(14) 1 calc R . . A 1
H11B H 0.6703 0.4139 0.2751 0.088 Uiso 0.691(14) 1 calc R . . A 1
C12 C 0.6990(17) 0.5334(18) 0.164(2) 0.069(6) Uani 0.691(14) 1 d D U . A 1
H12A H 0.6595 0.5805 0.0893 0.103 Uiso 0.691(14) 1 calc GR . . A 1
H12B H 0.7506 0.4843 0.1478 0.103 Uiso 0.691(14) 1 calc GR . . A 1
H12C H 0.7333 0.5892 0.2332 0.103 Uiso 0.691(14) 1 calc GR . . A 1
C13 C 0.6926(19) 0.716(2) 0.513(3) 0.066(7) Uani 0.5 1 d D U . A 1
H13A H 0.7073 0.7748 0.4585 0.099 Uiso 0.5 1 calc GR . . A 1
H13B H 0.6950 0.6335 0.4835 0.099 Uiso 0.5 1 calc GR . . A 1
H13C H 0.7439 0.7251 0.5980 0.099 Uiso 0.5 1 calc GR . . A 1
C14 C 0.588(3) 0.8619(19) 0.563(3) 0.069(8) Uani 0.5 1 d D U . A 1
H14A H 0.6436 0.8691 0.6452 0.103 Uiso 0.5 1 calc GR . . A 1
H14B H 0.5220 0.8747 0.5703 0.103 Uiso 0.5 1 calc GR . . A 1
H14C H 0.5974 0.9234 0.5071 0.103 Uiso 0.5 1 calc GR . . A 1
Ti1 Ti 0.5000 0.6178(2) 0.5000 0.0299(6) Uani 1 2 d S TU P . .
C1A C 0.651(2) 0.617(3) 0.788(3) 0.039(3) Uani 0.309(14) 1 d . U . A 2
C2A C 0.6344(18) 0.714(3) 0.855(3) 0.043(3) Uani 0.309(14) 1 d G U . A 2
C3A C 0.717(2) 0.766(2) 0.951(2) 0.040(7) Uani 0.309(14) 1 d G U . A 2
H3A H 0.7056 0.8326 0.9966 0.048 Uiso 0.309(14) 1 calc R . . A 2
C4A C 0.8150(19) 0.720(3) 0.982(2) 0.044(9) Uani 0.309(14) 1 d G U . A 2
H4A H 0.8712 0.7550 1.0478 0.053 Uiso 0.309(14) 1 calc R . . A 2
C5A C 0.8312(19) 0.622(3) 0.915(3) 0.045(8) Uani 0.309(14) 1 d G U . A 2
H5A H 0.8984 0.5907 0.9360 0.054 Uiso 0.309(14) 1 calc R . . A 2
C6A C 0.749(3) 0.571(3) 0.819(3) 0.050(9) Uani 0.309(14) 1 d G U . A 2
C7A C 0.526(3) 0.766(3) 0.827(4) 0.040(8) Uani 0.309(14) 1 d . U . A 2
H7AA H 0.4776 0.7315 0.7486 0.060 Uiso 0.309(14) 1 calc GR . . A 2
H7AB H 0.5271 0.8548 0.8197 0.060 Uiso 0.309(14) 1 calc GR . . A 2
H7AC H 0.5041 0.7440 0.8945 0.060 Uiso 0.309(14) 1 calc GR . . A 2
C8A C 0.780(4) 0.469(5) 0.755(5) 0.046(4) Uani 0.309(14) 1 d . U . A 2
H8AA H 0.7284 0.4038 0.7345 0.070 Uiso 0.309(14) 1 calc GR . . A 2
H8AB H 0.8465 0.4361 0.8110 0.070 Uiso 0.309(14) 1 calc GR . . A 2
H8AC H 0.7857 0.4988 0.6790 0.070 Uiso 0.309(14) 1 calc GR . . A 2
P1A P 0.4896(16) 0.4523(16) 0.6691(16) 0.041(4) Uani 0.309(14) 1 d D U . A 2
C10A C 0.562(3) 0.119(3) 0.699(3) 0.051(9) Uani 0.309(14) 1 d D U . A 2
H10D H 0.6084 0.1124 0.7866 0.077 Uiso 0.309(14) 1 calc GR . . A 2
H10E H 0.6025 0.1335 0.6481 0.077 Uiso 0.309(14) 1 calc GR . . A 2
H10F H 0.5238 0.0425 0.6727 0.077 Uiso 0.309(14) 1 calc GR . . A 2
C9A C 0.492(2) 0.217(2) 0.684(3) 0.032(6) Uani 0.309(14) 1 d D U . A 2
H9AA H 0.4388 0.2175 0.5984 0.038 Uiso 0.309(14) 1 calc R . . A 2
H9AB H 0.4576 0.2092 0.7432 0.038 Uiso 0.309(14) 1 calc R . . A 2
O1A O 0.550(2) 0.3279(18) 0.707(2) 0.034(6) Uani 0.309(14) 1 d D U . A 2
C11A C 0.435(3) 0.445(3) 0.880(2) 0.048(8) Uani 0.309(14) 1 d D U . A 2
H11C H 0.5053 0.4655 0.9386 0.058 Uiso 0.309(14) 1 calc R . . A 2
H11D H 0.4221 0.3585 0.8936 0.058 Uiso 0.309(14) 1 calc R . . A 2
O2A O 0.428(2) 0.460(3) 0.757(2) 0.065(7) Uani 0.309(14) 1 d D U . A 2
C12A C 0.363(4) 0.520(5) 0.906(4) 0.084(16) Uani 0.309(14) 1 d D U . A 2
H12D H 0.3955 0.5556 0.9893 0.126 Uiso 0.309(14) 1 calc GR . . A 2
H12E H 0.3038 0.4707 0.9024 0.126 Uiso 0.309(14) 1 calc GR . . A 2
H12F H 0.3395 0.5855 0.8443 0.126 Uiso 0.309(14) 1 calc GR . . A 2
N2A N 0.377(2) 0.722(2) 0.496(3) 0.054(7) Uani 0.5 1 d D U . A 2
C14A C 0.341(2) 0.824(2) 0.410(2) 0.063(7) Uani 0.5 1 d D U . A 2
H14D H 0.3917 0.8431 0.3739 0.094 Uiso 0.5 1 calc GR . . A 2
H14E H 0.3315 0.8956 0.4550 0.094 Uiso 0.5 1 calc GR . . A 2
H14F H 0.2756 0.8030 0.3432 0.094 Uiso 0.5 1 calc GR . . A 2
C13A C 0.302(2) 0.690(3) 0.549(3) 0.090(12) Uani 0.5 1 d D U . A 2
H13D H 0.2831 0.6045 0.5330 0.135 Uiso 0.5 1 calc GR . . A 2
H13E H 0.2411 0.7415 0.5118 0.135 Uiso 0.5 1 calc GR . . A 2
H13F H 0.3323 0.7045 0.6393 0.135 Uiso 0.5 1 calc GR . . A 2
N1A N 0.563(4) 0.565(4) 0.690(6) 0.039(7) Uani 0.309(14) 1 d D U . A 2
O3A O 0.413(2) 0.456(3) 0.537(2) 0.029(2) Uani 0.309(14) 1 d D U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.585(8) . ?
P1 O2 1.576(9) . ?
P1 O3 1.508(8) . ?
P1 N1 1.577(12) . ?
O1 C9 1.433(13) . ?
O2 C11 1.428(14) . ?
O3 Ti1 2.150(15) . ?
N1 C1 1.44(2) . ?
N1 Ti1 2.16(3) . ?
N2 C13 1.464(16) . ?
N2 C14 1.462(15) . ?
N2 Ti1 1.82(2) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C7 1.49(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 C8 1.500(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.430(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.432(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Ti1 O3 2.150(16) 2_656 ?
Ti1 N1 2.16(3) 2_656 ?
Ti1 N2 1.82(2) 2_656 ?
Ti1 N2A 2.06(3) . ?
Ti1 N2A 2.06(3) 2_656 ?
Ti1 N1A 2.12(6) . ?
Ti1 N1A 2.12(6) 2_656 ?
Ti1 O3A 2.29(4) 2_656 ?
Ti1 O3A 2.29(4) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A N1A 1.44(5) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.55(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A C8A 1.50(5) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
P1A O1A 1.578(13) . ?
P1A O2A 1.569(13) . ?
P1A N1A 1.575(16) . ?
P1A O3A 1.498(14) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C10A C9A 1.434(18) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A O1A 1.428(16) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A O2A 1.416(16) . ?
C11A C12A 1.432(18) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
N2A C14A 1.461(15) . ?
N2A C13A 1.461(16) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 Ti1 134.9(5) . . ?
O2 P1 O1 100.7(6) . . ?
O2 P1 Ti1 124.4(5) . . ?
O3 P1 O1 112.6(7) . . ?
O3 P1 O2 114.9(7) . . ?
O3 P1 N1 100.9(11) . . ?
O3 P1 Ti1 50.1(6) . . ?
N1 P1 O1 117.7(11) . . ?
N1 P1 O2 110.7(12) . . ?
N1 P1 Ti1 50.9(9) . . ?
C9 O1 P1 123.8(10) . . ?
C11 O2 P1 120.0(12) . . ?
P1 O3 Ti1 97.3(7) . . ?
P1 N1 Ti1 94.7(10) . . ?
C1 N1 P1 126.4(18) . . ?
C1 N1 Ti1 138.9(12) . . ?
C13 N2 Ti1 121.8(16) . . ?
C14 N2 C13 110(2) . . ?
C14 N2 Ti1 126(2) . . ?
C2 C1 N1 118.9(13) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 N1 121.0(13) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C7 121.3(9) . . ?
C3 C2 C7 118.7(9) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C8 119.6(11) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C8 120.4(11) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 H9A 109.1 . . ?
O1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 O1 112.5(15) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 H11A 109.2 . . ?
O2 C11 H11B 109.2 . . ?
O2 C11 C12 111.8(16) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 Ti1 O3 89.2(7) 2_656 . ?
O3 Ti1 N1 67.0(4) . . ?
O3 Ti1 N1 67.0(4) 2_656 2_656 ?
O3 Ti1 N1 93.5(8) 2_656 . ?
O3 Ti1 N1 93.5(8) . 2_656 ?
N1 Ti1 N1 153.2(11) 2_656 . ?
N2 Ti1 O3 97.7(8) 2_656 2_656 ?
N2 Ti1 O3 156.8(10) . 2_656 ?
N2 Ti1 O3 156.8(10) 2_656 . ?
N2 Ti1 O3 97.7(8) . . ?
N2 Ti1 N1 90.4(10) . 2_656 ?
N2 Ti1 N1 90.4(10) 2_656 . ?
N2 Ti1 N1 109.5(12) 2_656 2_656 ?
N2 Ti1 N1 109.5(12) . . ?
N2 Ti1 N2 84.7(14) 2_656 . ?
N2A Ti1 N2A 112.7(16) . 2_656 ?
N2A Ti1 N1A 101(2) . . ?
N2A Ti1 N1A 101(2) 2_656 2_656 ?
N2A Ti1 N1A 96.4(12) 2_656 . ?
N2A Ti1 N1A 96.4(12) . 2_656 ?
N2A Ti1 O3A 158.4(13) . 2_656 ?
N2A Ti1 O3A 158.4(12) 2_656 . ?
N2A Ti1 O3A 85.9(11) 2_656 2_656 ?
N2A Ti1 O3A 85.9(11) . . ?
N1A Ti1 N1A 148(3) 2_656 . ?
N1A Ti1 O3A 87(2) 2_656 . ?
N1A Ti1 O3A 68.4(8) . . ?
N1A Ti1 O3A 87(2) . 2_656 ?
N1A Ti1 O3A 68.4(8) 2_656 2_656 ?
O3A Ti1 O3A 78.3(18) 2_656 . ?
C2A C1A C6A 120.0 . . ?
C2A C1A N1A 118(3) . . ?
C6A C1A N1A 122(3) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A C7A 122(2) . . ?
C3A C2A C7A 118(2) . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A C8A 127(3) . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A C8A 113(3) . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
O1A P1A Ti1 127.2(14) . . ?
O2A P1A Ti1 128.9(15) . . ?
O2A P1A O1A 103.9(19) . . ?
N1A P1A Ti1 51(2) . . ?
N1A P1A O1A 113(3) . . ?
N1A P1A O2A 111(3) . . ?
O3A P1A Ti1 57.3(15) . . ?
O3A P1A O1A 113.9(18) . . ?
O3A P1A O2A 108(2) . . ?
O3A P1A N1A 108(3) . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
C10A C9A H9AA 110.2 . . ?
C10A C9A H9AB 110.2 . . ?
H9AA C9A H9AB 108.5 . . ?
O1A C9A C10A 108(3) . . ?
O1A C9A H9AA 110.2 . . ?
O1A C9A H9AB 110.2 . . ?
C9A O1A P1A 118(2) . . ?
H11C C11A H11D 107.9 . . ?
O2A C11A H11C 109.3 . . ?
O2A C11A H11D 109.2 . . ?
O2A C11A C12A 112(3) . . ?
C12A C11A H11C 109.3 . . ?
C12A C11A H11D 109.3 . . ?
C11A O2A P1A 145(3) . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C14A N2A Ti1 121.0(18) . . ?
C14A N2A C13A 111(2) . . ?
C13A N2A Ti1 126.9(16) . . ?
N2A C14A H14D 109.5 . . ?
N2A C14A H14E 109.5 . . ?
N2A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N2A C13A H13D 109.5 . . ?
N2A C13A H13E 109.5 . . ?
N2A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C1A N1A Ti1 128(3) . . ?
C1A N1A P1A 138(4) . . ?
P1A N1A Ti1 94(3) . . ?
P1A O3A Ti1 89.3(16) . . ?

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
P1 O1 C9 C10 -113.7(18) . . . . ?
P1 O2 C11 C12 -147.2(16) . . . . ?
P1 N1 C1 C2 -91(2) . . . . ?
P1 N1 C1 C6 93(2) . . . . ?
O1 P1 O2 C11 -61.2(15) . . . . ?
O1 P1 O3 Ti1 -130.4(6) . . . . ?
O1 P1 N1 C1 -53(3) . . . . ?
O1 P1 N1 Ti1 126.9(8) . . . . ?
O2 P1 O1 C9 157.1(13) . . . . ?
O2 P1 O3 Ti1 115.1(7) . . . . ?
O2 P1 N1 C1 62(2) . . . . ?
O2 P1 N1 Ti1 -118.1(9) . . . . ?
O3 P1 O1 C9 34.2(15) . . . . ?
O3 P1 O2 C11 60.1(16) . . . . ?
O3 P1 N1 C1 -176(2) . . . . ?
O3 P1 N1 Ti1 4.0(12) . . . . ?
N1 P1 O1 C9 -82.5(18) . . . . ?
N1 P1 O2 C11 173.6(16) . . . . ?
N1 P1 O3 Ti1 -4.0(12) . . . . ?
N1 C1 C2 C3 -176.6(15) . . . . ?
N1 C1 C2 C7 0.9(16) . . . . ?
N1 C1 C6 C5 176.5(15) . . . . ?
N1 C1 C6 C8 -1.1(17) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C6 C8 -177.6(15) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C8 177.6(15) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C2 C7 177.5(13) . . . . ?
C7 C2 C3 C4 -177.6(13) . . . . ?
C13 N2 Ti1 O3 -16(3) . . . . ?
C13 N2 Ti1 O3 90(3) . . . 2_656 ?
C13 N2 Ti1 N1 -84(3) . . . . ?
C13 N2 Ti1 N1 77(3) . . . 2_656 ?
C13 N2 Ti1 N2 -173(3) . . . 2_656 ?
C14 N2 Ti1 O3 -175(2) . . . . ?
C14 N2 Ti1 O3 -69(4) . . . 2_656 ?
C14 N2 Ti1 N1 -81(3) . . . 2_656 ?
C14 N2 Ti1 N1 117(2) . . . . ?
C14 N2 Ti1 N2 28.5(19) . . . 2_656 ?
Ti1 P1 O1 C9 -21.4(16) . . . . ?
Ti1 P1 O2 C11 117.5(14) . . . . ?
Ti1 P1 N1 C1 -180(3) . . . . ?
Ti1 N1 C1 C2 90(3) . . . . ?
Ti1 N1 C1 C6 -87(3) . . . . ?
Ti1 P1A O1A C9A -118(2) . . . . ?
Ti1 P1A O2A C11A -132(5) . . . . ?
Ti1 P1A N1A C1A -173(9) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C1A C6A C8A -179(4) . . . . ?
C2A C1A N1A Ti1 89(5) . . . . ?
C2A C1A N1A P1A -100(7) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C4A C5A C6A C8A 179(3) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C6A C1A C2A C7A -178(3) . . . . ?
C6A C1A N1A Ti1 -92(5) . . . . ?
C6A C1A N1A P1A 79(8) . . . . ?
C7A C2A C3A C4A 178(3) . . . . ?
C10A C9A O1A P1A 167(2) . . . . ?
O1A P1A O2A C11A 45(6) . . . . ?
O1A P1A N1A Ti1 120(2) . . . . ?
O1A P1A N1A C1A -53(8) . . . . ?
O1A P1A O3A Ti1 -120.1(18) . . . . ?
O2A P1A O1A C9A 65(3) . . . . ?
O2A P1A N1A Ti1 -124(2) . . . . ?
O2A P1A N1A C1A 63(8) . . . . ?
O2A P1A O3A Ti1 125.3(18) . . . . ?
C12A C11A O2A P1A 153(5) . . . . ?
N1A C1A C2A C3A 179(4) . . . . ?
N1A C1A C2A C7A 1(4) . . . . ?
N1A C1A C6A C5A -179(4) . . . . ?
N1A C1A C6A C8A 2(4) . . . . ?
N1A P1A O1A C9A -175(4) . . . . ?
N1A P1A O2A C11A -76(6) . . . . ?
N1A P1A O3A Ti1 6(3) . . . . ?
O3A P1A O1A C9A -52(3) . . . . ?
O3A P1A O2A C11A 166(5) . . . . ?
O3A P1A N1A Ti1 -6(3) . . . . ?
O3A P1A N1A C1A -179(7) . . . . ?

_olex2_exptl_crystal_mounting_method goniometer
_olex2_submission_original_sample_id vc-7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.86(11)
2 0.14(11)
# start Validation Reply Form
_vrf_PLAT090_ls627_1             
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.75 Note  
RESPONSE: After attempting several different crystals, disorder 
was modelled as best as could be managed.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ls558_sq
_database_code_depnum_ccdc_archive 'CCDC 1573721'
loop_
_audit_author_name
_audit_author_address
'Damon Gilmour'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2017-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H66 N4 O6 P2 Ti, 0.5[C7H8]'
_chemical_formula_sum            'C39.50 H70 N4 O6 P2 Ti'
_chemical_formula_weight         806.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7429(10)
_cell_length_b                   22.594(2)
_cell_length_c                   16.9276(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.962(5)
_cell_angle_gamma                90
_cell_volume                     4485.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0819 before and 0.0639 after correction. The Ratio of minimum to maximum transmission is 0.8720. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.207
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58172
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.597
_diffrn_reflns_theta_min         1.504
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5534
_reflns_number_total             8365
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8365
_refine_ls_number_restraints     745
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      0.984
_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)+(0.0360P)²+2.0292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01E-C010 \\sim C01F-C010
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H01C)=Sof(H01D)=Sof(C01F)=Sof(H3AA)=Sof(HM)=Sof(HN)=1-FVAR(1)
 Sof(H01A)=Sof(H01B)=Sof(C01E)=Sof(H2AA)=Sof(HK)=Sof(HL)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00U(H00U), C00W(H00W)
6.b Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00Q(H00C,H00D), C010(H01A,H01B), C010(H01C,H01D), C015(H01Q,
 H01R)
6.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00O(H00O), C00P(H00P), C00S(H00S), C00T(H00T), C00X(H00X)
6.d Idealised Me refined as rotating group:
 C00R(H00E,H00F,H00G), C00V(H00H,H00I,H00J), C00Y(H00K,H00Q,H00R), C00Z(H00V,
 H00Y,H), C011(H01E,H01F,H01G), C012(H01H,H01I,H01J), C013(H01K,H01L,H01M),
 C014(H01N,H01O,H01P), C016(H01S,H01T,H01U), C017(H01V,H01W,H01X), C018(H01Y,HA,
 HB), C019(H01Z,HC,HD), C01A(H01,HE,HF), C01B(H0AA,HG,HH), C01D(H1AA,HI,HJ),
 C01E(H2AA,HK,HL), C01F(H3AA,HM,HN)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti01 Ti 0.60237(4) 0.39126(2) 0.72075(2) 0.01647(12) Uani 1 1 d . U . . .
P002 P 0.75177(5) 0.29490(3) 0.73705(4) 0.01832(16) Uani 1 1 d . U . . .
P003 P 0.54616(5) 0.40892(3) 0.87472(4) 0.01594(16) Uani 1 1 d . U . . .
O004 O 0.52557(12) 0.35438(7) 0.82537(9) 0.0170(4) Uani 1 1 d . U . . .
O005 O 0.76530(13) 0.35410(7) 0.77678(9) 0.0191(4) Uani 1 1 d . U . . .
O006 O 0.61038(12) 0.39478(7) 0.95629(9) 0.0185(4) Uani 1 1 d . U . . .
O007 O 0.43707(12) 0.44031(7) 0.90384(9) 0.0192(4) Uani 1 1 d . U . . .
O008 O 0.86540(13) 0.27441(8) 0.69842(10) 0.0240(4) Uani 1 1 d . U . . .
O009 O 0.73266(14) 0.24112(7) 0.79363(9) 0.0229(4) Uani 1 1 d . U . . .
N00A N 0.60668(15) 0.45198(8) 0.81508(11) 0.0153(4) Uani 1 1 d . U . . .
N00B N 0.64372(15) 0.30408(8) 0.67915(11) 0.0163(5) Uani 1 1 d . U . . .
N00C N 0.45694(16) 0.39471(9) 0.66655(11) 0.0204(5) Uani 1 1 d . U . . .
N00D N 0.67586(17) 0.44424(9) 0.65123(11) 0.0222(5) Uani 1 1 d . U . . .
C00E C 0.59429(19) 0.26332(10) 0.62265(14) 0.0167(5) Uani 1 1 d . U . . .
C00F C 0.5667(2) 0.55904(11) 0.81189(14) 0.0211(6) Uani 1 1 d . U . . .
C00G C 0.63070(19) 0.26371(11) 0.54438(14) 0.0180(6) Uani 1 1 d . U . . .
C00H C 0.7570(2) 0.52398(11) 0.85484(14) 0.0215(6) Uani 1 1 d . U . . .
C00I C 0.50627(19) 0.22484(11) 0.64422(14) 0.0188(6) Uani 1 1 d . U . . .
C00J C 0.6899(2) 0.34583(11) 0.96628(15) 0.0214(6) Uani 1 1 d . U . . .
H00A H 0.749673 0.356186 1.005558 0.026 Uiso 1 1 calc R . . . .
H00B H 0.725118 0.338237 0.916686 0.026 Uiso 1 1 calc R . . . .
C00K C 0.6432(2) 0.51187(11) 0.82785(13) 0.0178(6) Uani 1 1 d . U . . .
C00L C 0.5768(2) 0.22621(11) 0.48963(14) 0.0213(6) Uani 1 1 d . U . . .
H00L H 0.599345 0.226559 0.437753 0.026 Uiso 1 1 calc R . . . .
C00M C 0.8401(2) 0.47553(12) 0.88005(15) 0.0258(6) Uani 1 1 d . U . . .
H00M H 0.809098 0.437622 0.860815 0.031 Uiso 1 1 calc R . . . .
C00N C 0.7276(2) 0.30248(11) 0.51914(14) 0.0206(6) Uani 1 1 d . U . . .
H00N H 0.749777 0.328704 0.563402 0.025 Uiso 1 1 calc R . . . .
C00O C 0.6059(2) 0.61668(12) 0.82273(14) 0.0268(6) Uani 1 1 d . U . . .
H00O H 0.555686 0.647943 0.812749 0.032 Uiso 1 1 calc R . . . .
C00P C 0.4573(2) 0.18798(11) 0.58662(15) 0.0240(6) Uani 1 1 d . U . . .
H00P H 0.399826 0.162123 0.600187 0.029 Uiso 1 1 calc R . . . .
C00Q C 0.3644(2) 0.41210(12) 0.96034(14) 0.0245(6) Uani 1 1 d . U . . .
H00C H 0.351380 0.439023 1.003580 0.029 Uiso 1 1 calc R . . . .
H00D H 0.401408 0.376855 0.982021 0.029 Uiso 1 1 calc R . . . .
C00R C 0.8314(2) 0.26472(12) 0.50076(15) 0.0282(7) Uani 1 1 d . U . . .
H00E H 0.852881 0.240602 0.545790 0.042 Uiso 1 1 calc GR . . . .
H00F H 0.893843 0.290130 0.488939 0.042 Uiso 1 1 calc GR . . . .
H00G H 0.812650 0.239797 0.456038 0.042 Uiso 1 1 calc GR . . . .
C00S C 0.7166(2) 0.62884(12) 0.84775(15) 0.0300(7) Uani 1 1 d . U . . .
H00S H 0.741198 0.667779 0.853826 0.036 Uiso 1 1 calc R . . . .
C00T C 0.4910(2) 0.18841(11) 0.50963(15) 0.0251(6) Uani 1 1 d . U . . .
H00T H 0.456213 0.163527 0.471857 0.030 Uiso 1 1 calc R . . . .
C00U C 0.4435(2) 0.54929(12) 0.78420(14) 0.0250(6) Uani 1 1 d . U . . .
H00U H 0.431521 0.506536 0.778641 0.030 Uiso 1 1 calc R . . . .
C00V C 0.8527(2) 0.47305(12) 0.97028(15) 0.0276(6) Uani 1 1 d . U . . .
H00H H 0.882883 0.509939 0.990161 0.041 Uiso 1 1 calc GR . . . .
H00I H 0.903599 0.441485 0.986137 0.041 Uiso 1 1 calc GR . . . .
H00J H 0.779414 0.466152 0.991223 0.041 Uiso 1 1 calc GR . . . .
C00W C 0.4644(2) 0.22275(12) 0.72741(15) 0.0250(6) Uani 1 1 d . U . . .
H00W H 0.508112 0.251892 0.759369 0.030 Uiso 1 1 calc R . . . .
C00X C 0.7904(2) 0.58276(12) 0.86364(15) 0.0267(6) Uani 1 1 d . U . . .
H00X H 0.865150 0.591118 0.880864 0.032 Uiso 1 1 calc R . . . .
C00Y C 0.4378(2) 0.37774(12) 0.58351(14) 0.0292(7) Uani 1 1 d . U . . .
H00K H 0.509784 0.370345 0.560936 0.044 Uiso 1 1 calc GR . . . .
H00Q H 0.399066 0.409200 0.555047 0.044 Uiso 1 1 calc GR . . . .
H00R H 0.392027 0.342545 0.580050 0.044 Uiso 1 1 calc GR . . . .
C00Z C 0.3479(2) 0.40831(12) 0.69965(15) 0.0268(6) Uani 1 1 d . U . . .
H00V H 0.358512 0.413027 0.755914 0.040 Uiso 1 1 calc GR . . . .
H00Y H 0.295313 0.376552 0.688153 0.040 Uiso 1 1 calc GR . . . .
H H 0.318005 0.444311 0.676708 0.040 Uiso 1 1 calc GR . . . .
C010 C 0.9554(2) 0.31509(13) 0.68037(17) 0.0353(7) Uani 1 1 d D U . . .
H01A H 0.922563 0.353206 0.665879 0.042 Uiso 0.889(9) 1 calc R . P A 1
H01B H 0.995099 0.300288 0.635557 0.042 Uiso 0.889(9) 1 calc R . P A 1
H01C H 0.947006 0.352341 0.707964 0.042 Uiso 0.111(9) 1 calc R . P A 2
H01D H 0.955138 0.322748 0.623979 0.042 Uiso 0.111(9) 1 calc R . P A 2
C011 C 0.6938(2) 0.34113(13) 0.44760(15) 0.0343(7) Uani 1 1 d . U . . .
H01E H 0.674145 0.316351 0.402890 0.052 Uiso 1 1 calc GR . . . .
H01F H 0.756690 0.366163 0.435617 0.052 Uiso 1 1 calc GR . . . .
H01G H 0.629427 0.365156 0.459370 0.052 Uiso 1 1 calc GR . . . .
C012 C 0.2531(2) 0.39593(13) 0.91858(16) 0.0311(7) Uani 1 1 d . U . . .
H01H H 0.265876 0.366539 0.879046 0.047 Uiso 1 1 calc GR . . . .
H01I H 0.219772 0.430492 0.893832 0.047 Uiso 1 1 calc GR . . . .
H01J H 0.202324 0.380386 0.956119 0.047 Uiso 1 1 calc GR . . . .
C013 C 0.6295(2) 0.29087(12) 0.99217(16) 0.0326(7) Uani 1 1 d . U . . .
H01K H 0.577542 0.277605 0.950251 0.049 Uiso 1 1 calc GR . . . .
H01L H 0.588046 0.299584 1.038167 0.049 Uiso 1 1 calc GR . . . .
H01M H 0.684567 0.260404 1.004605 0.049 Uiso 1 1 calc GR . . . .
C014 C 0.7962(2) 0.45906(13) 0.66325(17) 0.0372(7) Uani 1 1 d . U . . .
H01N H 0.803794 0.500222 0.676548 0.056 Uiso 1 1 calc GR . . . .
H01O H 0.834453 0.451242 0.615586 0.056 Uiso 1 1 calc GR . . . .
H01P H 0.829638 0.435475 0.705539 0.056 Uiso 1 1 calc GR . . . .
C015 C 0.8239(2) 0.21742(12) 0.84582(16) 0.0343(7) Uani 1 1 d . U . . .
H01Q H 0.842399 0.245166 0.888294 0.041 Uiso 1 1 calc R . . . .
H01R H 0.891752 0.211171 0.816530 0.041 Uiso 1 1 calc R . . . .
C016 C 0.3617(2) 0.57208(13) 0.84454(16) 0.0350(7) Uani 1 1 d . U . . .
H01S H 0.381227 0.554965 0.895348 0.052 Uiso 1 1 calc GR . . . .
H01T H 0.285018 0.561201 0.828143 0.052 Uiso 1 1 calc GR . . . .
H01U H 0.367277 0.614398 0.848045 0.052 Uiso 1 1 calc GR . . . .
C017 C 0.3385(2) 0.23943(14) 0.72858(18) 0.0405(8) Uani 1 1 d . U . . .
H01V H 0.326733 0.277430 0.704142 0.061 Uiso 1 1 calc GR . . . .
H01W H 0.316240 0.241069 0.782307 0.061 Uiso 1 1 calc GR . . . .
H01X H 0.293440 0.210267 0.700022 0.061 Uiso 1 1 calc GR . . . .
C018 C 0.9586(2) 0.48403(14) 0.84677(18) 0.0428(8) Uani 1 1 d . U . . .
H01Y H 0.950509 0.489334 0.790495 0.064 Uiso 1 1 calc GR . . . .
HA H 1.004694 0.449739 0.858578 0.064 Uiso 1 1 calc GR . . . .
HB H 0.994551 0.518310 0.870495 0.064 Uiso 1 1 calc GR . . . .
C019 C 0.4845(3) 0.16210(13) 0.76527(16) 0.0389(8) Uani 1 1 d . U . . .
H01Z H 0.441109 0.132828 0.735704 0.058 Uiso 1 1 calc GR . . . .
HC H 0.460976 0.162898 0.818735 0.058 Uiso 1 1 calc GR . . . .
HD H 0.564123 0.152425 0.765205 0.058 Uiso 1 1 calc GR . . . .
C01A C 0.6255(3) 0.48281(13) 0.58997(16) 0.0382(7) Uani 1 1 d . U . . .
H01 H 0.544663 0.476156 0.584902 0.057 Uiso 1 1 calc GR . . . .
HE H 0.658534 0.474325 0.540535 0.057 Uiso 1 1 calc GR . . . .
HF H 0.639940 0.523366 0.604104 0.057 Uiso 1 1 calc GR . . . .
C01B C 0.4160(3) 0.57758(14) 0.70350(16) 0.0421(8) Uani 1 1 d . U . . .
H0AA H 0.426137 0.619660 0.707396 0.063 Uiso 1 1 calc GR . . . .
HG H 0.338438 0.568965 0.686733 0.063 Uiso 1 1 calc GR . . . .
HH H 0.466165 0.561894 0.665668 0.063 Uiso 1 1 calc GR . . . .
C01D C 0.7852(3) 0.16022(13) 0.87906(17) 0.0489(9) Uani 1 1 d . U . . .
H1AA H 0.771170 0.132296 0.836926 0.073 Uiso 1 1 calc GR . . . .
HI H 0.716236 0.166466 0.906008 0.073 Uiso 1 1 calc GR . . . .
HJ H 0.843165 0.145037 0.915663 0.073 Uiso 1 1 calc GR . . . .
C01E C 1.0386(3) 0.3226(2) 0.7496(2) 0.0548(16) Uani 0.889(9) 1 d D U P A 1
H2AA H 0.999743 0.338211 0.793655 0.082 Uiso 0.889(9) 1 calc GR . P A 1
HK H 1.097645 0.349551 0.735948 0.082 Uiso 0.889(9) 1 calc GR . P A 1
HL H 1.071604 0.284996 0.763775 0.082 Uiso 0.889(9) 1 calc GR . P A 1
C01F C 1.0631(16) 0.2842(14) 0.709(3) 0.061(12) Uani 0.111(9) 1 d D U P A 2
H3AA H 1.052188 0.265913 0.758785 0.091 Uiso 0.111(9) 1 calc GR . P A 2
HM H 1.124039 0.312448 0.714020 0.091 Uiso 0.111(9) 1 calc GR . P A 2
HN H 1.081876 0.254470 0.670852 0.091 Uiso 0.111(9) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti01 O004 2.1929(15) . ?
Ti01 O005 2.2533(16) . ?
Ti01 N00A 2.1038(19) . ?
Ti01 N00B 2.156(2) . ?
Ti01 N00C 1.898(2) . ?
Ti01 N00D 1.915(2) . ?
P002 O005 1.5018(17) . ?
P002 O008 1.5850(17) . ?
P002 O009 1.5704(17) . ?
P002 N00B 1.5763(19) . ?
P003 O004 1.5014(17) . ?
P003 O006 1.5715(16) . ?
P003 O007 1.5660(16) . ?
P003 N00A 1.5953(19) . ?
O006 C00J 1.452(3) . ?
O007 C00Q 1.460(3) . ?
O008 C010 1.445(3) . ?
O009 C015 1.455(3) . ?
N00A C00K 1.432(3) . ?
N00B C00E 1.429(3) . ?
N00C C00Y 1.463(3) . ?
N00C C00Z 1.457(3) . ?
N00D C014 1.456(3) . ?
N00D C01A 1.457(3) . ?
C00E C00G 1.413(3) . ?
C00E C00I 1.413(3) . ?
C00F C00K 1.411(3) . ?
C00F C00O 1.390(3) . ?
C00F C00U 1.513(3) . ?
C00G C00L 1.384(3) . ?
C00G C00N 1.514(3) . ?
C00H C00K 1.417(3) . ?
C00H C00M 1.513(4) . ?
C00H C00X 1.391(3) . ?
C00I C00P 1.385(3) . ?
C00I C00W 1.516(3) . ?
C00J H00A 0.9700 . ?
C00J H00B 0.9700 . ?
C00J C013 1.506(4) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.377(3) . ?
C00M H00M 0.9800 . ?
C00M C00V 1.528(3) . ?
C00M C018 1.540(3) . ?
C00N H00N 0.9800 . ?
C00N C00R 1.534(3) . ?
C00N C011 1.528(3) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.374(4) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.382(3) . ?
C00Q H00C 0.9700 . ?
C00Q H00D 0.9700 . ?
C00Q C012 1.499(3) . ?
C00R H00E 0.9600 . ?
C00R H00F 0.9600 . ?
C00R H00G 0.9600 . ?
C00S H00S 0.9300 . ?
C00S C00X 1.372(4) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9800 . ?
C00U C016 1.528(4) . ?
C00U C01B 1.528(4) . ?
C00V H00H 0.9600 . ?
C00V H00I 0.9600 . ?
C00V H00J 0.9600 . ?
C00W H00W 0.9800 . ?
C00W C017 1.527(4) . ?
C00W C019 1.526(4) . ?
C00X H00X 0.9300 . ?
C00Y H00K 0.9600 . ?
C00Y H00Q 0.9600 . ?
C00Y H00R 0.9600 . ?
C00Z H00V 0.9600 . ?
C00Z H00Y 0.9600 . ?
C00Z H 0.9600 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 H01C 0.9700 . ?
C010 H01D 0.9700 . ?
C010 C01E 1.496(4) . ?
C010 C01F 1.500(10) . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C011 H01G 0.9600 . ?
C012 H01H 0.9600 . ?
C012 H01I 0.9600 . ?
C012 H01J 0.9600 . ?
C013 H01K 0.9600 . ?
C013 H01L 0.9600 . ?
C013 H01M 0.9600 . ?
C014 H01N 0.9600 . ?
C014 H01O 0.9600 . ?
C014 H01P 0.9600 . ?
C015 H01Q 0.9700 . ?
C015 H01R 0.9700 . ?
C015 C01D 1.490(4) . ?
C016 H01S 0.9600 . ?
C016 H01T 0.9600 . ?
C016 H01U 0.9600 . ?
C017 H01V 0.9600 . ?
C017 H01W 0.9600 . ?
C017 H01X 0.9600 . ?
C018 H01Y 0.9600 . ?
C018 HA 0.9600 . ?
C018 HB 0.9600 . ?
C019 H01Z 0.9600 . ?
C019 HC 0.9600 . ?
C019 HD 0.9600 . ?
C01A H01 0.9600 . ?
C01A HE 0.9600 . ?
C01A HF 0.9600 . ?
C01B H0AA 0.9600 . ?
C01B HG 0.9600 . ?
C01B HH 0.9600 . ?
C01D H1AA 0.9600 . ?
C01D HI 0.9600 . ?
C01D HJ 0.9600 . ?
C01E H2AA 0.9600 . ?
C01E HK 0.9600 . ?
C01E HL 0.9600 . ?
C01F H3AA 0.9600 . ?
C01F HM 0.9600 . ?
C01F HN 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
P003 Ti01 P002 101.49(2) . . ?
O004 Ti01 P002 84.65(4) . . ?
O004 Ti01 P003 32.97(4) . . ?
O004 Ti01 O005 83.93(6) . . ?
O005 Ti01 P002 32.32(4) . . ?
O005 Ti01 P003 83.99(4) . . ?
N00A Ti01 P002 116.22(5) . . ?
N00A Ti01 P003 35.29(5) . . ?
N00A Ti01 O004 68.26(7) . . ?
N00A Ti01 O005 86.38(6) . . ?
N00A Ti01 N00B 147.86(7) . . ?
N00B Ti01 P002 34.04(5) . . ?
N00B Ti01 P003 120.74(5) . . ?
N00B Ti01 O004 91.46(7) . . ?
N00B Ti01 O005 66.19(6) . . ?
N00C Ti01 P002 128.53(7) . . ?
N00C Ti01 P003 101.43(6) . . ?
N00C Ti01 O004 90.50(7) . . ?
N00C Ti01 O005 160.39(8) . . ?
N00C Ti01 N00A 109.02(8) . . ?
N00C Ti01 N00B 95.27(8) . . ?
N00C Ti01 N00D 95.74(9) . . ?
N00D Ti01 P002 104.28(6) . . ?
N00D Ti01 P003 129.00(6) . . ?
N00D Ti01 O004 161.98(8) . . ?
N00D Ti01 O005 95.27(8) . . ?
N00D Ti01 N00A 93.72(8) . . ?
N00D Ti01 N00B 104.73(8) . . ?
O005 P002 Ti01 53.35(6) . . ?
O005 P002 O008 111.90(9) . . ?
O005 P002 O009 115.54(9) . . ?
O005 P002 N00B 102.97(10) . . ?
O008 P002 Ti01 136.28(7) . . ?
O009 P002 Ti01 123.58(7) . . ?
O009 P002 O008 100.11(9) . . ?
O009 P002 N00B 110.19(10) . . ?
N00B P002 Ti01 49.95(7) . . ?
N00B P002 O008 116.72(10) . . ?
O004 P003 Ti01 52.65(6) . . ?
O004 P003 O006 112.22(9) . . ?
O004 P003 O007 115.85(9) . . ?
O004 P003 N00A 102.27(9) . . ?
O006 P003 Ti01 132.48(6) . . ?
O006 P003 N00A 118.09(9) . . ?
O007 P003 Ti01 127.17(6) . . ?
O007 P003 O006 100.30(9) . . ?
O007 P003 N00A 108.75(9) . . ?
N00A P003 Ti01 49.63(7) . . ?
P003 O004 Ti01 94.38(8) . . ?
P002 O005 Ti01 94.33(8) . . ?
C00J O006 P003 122.26(14) . . ?
C00Q O007 P003 121.57(15) . . ?
C010 O008 P002 122.82(16) . . ?
C015 O009 P002 122.07(16) . . ?
P003 N00A Ti01 95.08(9) . . ?
C00K N00A Ti01 136.54(14) . . ?
C00K N00A P003 128.33(15) . . ?
P002 N00B Ti01 96.01(9) . . ?
C00E N00B Ti01 135.80(14) . . ?
C00E N00B P002 128.12(16) . . ?
C00Y N00C Ti01 122.91(16) . . ?
C00Z N00C Ti01 127.56(16) . . ?
C00Z N00C C00Y 109.29(19) . . ?
C014 N00D Ti01 121.51(16) . . ?
C014 N00D C01A 108.5(2) . . ?
C01A N00D Ti01 129.20(17) . . ?
C00G C00E N00B 119.4(2) . . ?
C00I C00E N00B 120.1(2) . . ?
C00I C00E C00G 120.5(2) . . ?
C00K C00F C00U 122.6(2) . . ?
C00O C00F C00K 118.6(2) . . ?
C00O C00F C00U 118.8(2) . . ?
C00E C00G C00N 122.4(2) . . ?
C00L C00G C00E 118.3(2) . . ?
C00L C00G C00N 119.3(2) . . ?
C00K C00H C00M 122.4(2) . . ?
C00X C00H C00K 118.4(2) . . ?
C00X C00H C00M 119.1(2) . . ?
C00E C00I C00W 122.4(2) . . ?
C00P C00I C00E 118.1(2) . . ?
C00P C00I C00W 119.5(2) . . ?
O006 C00J H00A 109.5 . . ?
O006 C00J H00B 109.5 . . ?
O006 C00J C013 110.62(19) . . ?
H00A C00J H00B 108.1 . . ?
C013 C00J H00A 109.5 . . ?
C013 C00J H00B 109.5 . . ?
C00F C00K N00A 120.1(2) . . ?
C00F C00K C00H 119.8(2) . . ?
C00H C00K N00A 120.1(2) . . ?
C00G C00L H00L 119.0 . . ?
C00T C00L C00G 122.0(2) . . ?
C00T C00L H00L 119.0 . . ?
C00H C00M H00M 108.4 . . ?
C00H C00M C00V 109.6(2) . . ?
C00H C00M C018 112.9(2) . . ?
C00V C00M H00M 108.4 . . ?
C00V C00M C018 109.2(2) . . ?
C018 C00M H00M 108.4 . . ?
C00G C00N H00N 108.0 . . ?
C00G C00N C00R 110.6(2) . . ?
C00G C00N C011 112.7(2) . . ?
C00R C00N H00N 108.0 . . ?
C011 C00N H00N 108.0 . . ?
C011 C00N C00R 109.5(2) . . ?
C00F C00O H00O 119.0 . . ?
C00S C00O C00F 122.0(3) . . ?
C00S C00O H00O 119.0 . . ?
C00I C00P H00P 119.0 . . ?
C00T C00P C00I 122.1(2) . . ?
C00T C00P H00P 119.0 . . ?
O007 C00Q H00C 109.9 . . ?
O007 C00Q H00D 109.9 . . ?
O007 C00Q C012 108.8(2) . . ?
H00C C00Q H00D 108.3 . . ?
C012 C00Q H00C 109.9 . . ?
C012 C00Q H00D 109.9 . . ?
C00N C00R H00E 109.5 . . ?
C00N C00R H00F 109.5 . . ?
C00N C00R H00G 109.5 . . ?
H00E C00R H00F 109.5 . . ?
H00E C00R H00G 109.5 . . ?
H00F C00R H00G 109.5 . . ?
C00O C00S H00S 120.4 . . ?
C00X C00S C00O 119.1(2) . . ?
C00X C00S H00S 120.4 . . ?
C00L C00T C00P 119.1(2) . . ?
C00L C00T H00T 120.5 . . ?
C00P C00T H00T 120.5 . . ?
C00F C00U H00U 107.7 . . ?
C00F C00U C016 111.6(2) . . ?
C00F C00U C01B 111.8(2) . . ?
C016 C00U H00U 107.7 . . ?
C01B C00U H00U 107.7 . . ?
C01B C00U C016 110.2(2) . . ?
C00M C00V H00H 109.5 . . ?
C00M C00V H00I 109.5 . . ?
C00M C00V H00J 109.5 . . ?
H00H C00V H00I 109.5 . . ?
H00H C00V H00J 109.5 . . ?
H00I C00V H00J 109.5 . . ?
C00I C00W H00W 107.8 . . ?
C00I C00W C017 111.4(2) . . ?
C00I C00W C019 111.6(2) . . ?
C017 C00W H00W 107.8 . . ?
C019 C00W H00W 107.8 . . ?
C019 C00W C017 110.2(2) . . ?
C00H C00X H00X 118.9 . . ?
C00S C00X C00H 122.1(2) . . ?
C00S C00X H00X 118.9 . . ?
N00C C00Y H00K 109.5 . . ?
N00C C00Y H00Q 109.5 . . ?
N00C C00Y H00R 109.5 . . ?
H00K C00Y H00Q 109.5 . . ?
H00K C00Y H00R 109.5 . . ?
H00Q C00Y H00R 109.5 . . ?
N00C C00Z H00V 109.5 . . ?
N00C C00Z H00Y 109.5 . . ?
N00C C00Z H 109.5 . . ?
H00V C00Z H00Y 109.5 . . ?
H00V C00Z H 109.5 . . ?
H00Y C00Z H 109.5 . . ?
O008 C010 H01A 109.4 . . ?
O008 C010 H01B 109.4 . . ?
O008 C010 H01C 110.9 . . ?
O008 C010 H01D 110.9 . . ?
O008 C010 C01E 111.2(3) . . ?
O008 C010 C01F 104.5(12) . . ?
H01A C010 H01B 108.0 . . ?
H01C C010 H01D 108.9 . . ?
C01E C010 H01A 109.4 . . ?
C01E C010 H01B 109.4 . . ?
C01F C010 H01C 110.9 . . ?
C01F C010 H01D 110.9 . . ?
C00N C011 H01E 109.5 . . ?
C00N C011 H01F 109.5 . . ?
C00N C011 H01G 109.5 . . ?
H01E C011 H01F 109.5 . . ?
H01E C011 H01G 109.5 . . ?
H01F C011 H01G 109.5 . . ?
C00Q C012 H01H 109.5 . . ?
C00Q C012 H01I 109.5 . . ?
C00Q C012 H01J 109.5 . . ?
H01H C012 H01I 109.5 . . ?
H01H C012 H01J 109.5 . . ?
H01I C012 H01J 109.5 . . ?
C00J C013 H01K 109.5 . . ?
C00J C013 H01L 109.5 . . ?
C00J C013 H01M 109.5 . . ?
H01K C013 H01L 109.5 . . ?
H01K C013 H01M 109.5 . . ?
H01L C013 H01M 109.5 . . ?
N00D C014 H01N 109.5 . . ?
N00D C014 H01O 109.5 . . ?
N00D C014 H01P 109.5 . . ?
H01N C014 H01O 109.5 . . ?
H01N C014 H01P 109.5 . . ?
H01O C014 H01P 109.5 . . ?
O009 C015 H01Q 110.0 . . ?
O009 C015 H01R 110.0 . . ?
O009 C015 C01D 108.6(2) . . ?
H01Q C015 H01R 108.4 . . ?
C01D C015 H01Q 110.0 . . ?
C01D C015 H01R 110.0 . . ?
C00U C016 H01S 109.5 . . ?
C00U C016 H01T 109.5 . . ?
C00U C016 H01U 109.5 . . ?
H01S C016 H01T 109.5 . . ?
H01S C016 H01U 109.5 . . ?
H01T C016 H01U 109.5 . . ?
C00W C017 H01V 109.5 . . ?
C00W C017 H01W 109.5 . . ?
C00W C017 H01X 109.5 . . ?
H01V C017 H01W 109.5 . . ?
H01V C017 H01X 109.5 . . ?
H01W C017 H01X 109.5 . . ?
C00M C018 H01Y 109.5 . . ?
C00M C018 HA 109.5 . . ?
C00M C018 HB 109.5 . . ?
H01Y C018 HA 109.5 . . ?
H01Y C018 HB 109.5 . . ?
HA C018 HB 109.5 . . ?
C00W C019 H01Z 109.5 . . ?
C00W C019 HC 109.5 . . ?
C00W C019 HD 109.5 . . ?
H01Z C019 HC 109.5 . . ?
H01Z C019 HD 109.5 . . ?
HC C019 HD 109.5 . . ?
N00D C01A H01 109.5 . . ?
N00D C01A HE 109.5 . . ?
N00D C01A HF 109.5 . . ?
H01 C01A HE 109.5 . . ?
H01 C01A HF 109.5 . . ?
HE C01A HF 109.5 . . ?
C00U C01B H0AA 109.5 . . ?
C00U C01B HG 109.5 . . ?
C00U C01B HH 109.5 . . ?
H0AA C01B HG 109.5 . . ?
H0AA C01B HH 109.5 . . ?
HG C01B HH 109.5 . . ?
C015 C01D H1AA 109.5 . . ?
C015 C01D HI 109.5 . . ?
C015 C01D HJ 109.5 . . ?
H1AA C01D HI 109.5 . . ?
H1AA C01D HJ 109.5 . . ?
HI C01D HJ 109.5 . . ?
C010 C01E H2AA 109.5 . . ?
C010 C01E HK 109.5 . . ?
C010 C01E HL 109.5 . . ?
H2AA C01E HK 109.5 . . ?
H2AA C01E HL 109.5 . . ?
HK C01E HL 109.5 . . ?
C010 C01F H3AA 109.5 . . ?
C010 C01F HM 109.5 . . ?
C010 C01F HN 109.5 . . ?
H3AA C01F HM 109.5 . . ?
H3AA C01F HN 109.5 . . ?
HM C01F HN 109.5 . . ?

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

data_mo_ls609_0m
_database_code_depnum_ccdc_archive 'CCDC 1573724'
loop_
_audit_author_name
_audit_author_address
'Damon Gilmour'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2017-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        mp-218
_chemical_formula_moiety         'C38 H63 N4 O9 P3 Ti'
_chemical_formula_sum            'C38 H63 N4 O9 P3 Ti'
_chemical_formula_weight         860.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2852(7)
_cell_length_b                   17.6497(9)
_cell_length_c                   20.5001(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.609(2)
_cell_angle_gamma                90
_cell_volume                     4430.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8082
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.984
_cell_measurement_theta_min      2.196
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0880 before and 0.0696 after correction. The Ratio of minimum to maximum transmission is 0.7845. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45257
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_min         1.525
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5970
_reflns_number_total             8153
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         8153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.053
_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)+(0.0513P)²+3.0537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1190
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00Q(H00C,H00D), C012(H01D,H01E), C015(H01I,H01J), C01A(H01W,
 H01X), C01I(H4AA,HJ)
2.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00O(H00O), C00R(H00R), C00X(H00X), C00Z(H00Z), C011(H011),
 C013(H013), C01C(H01Z), C01D(H01)
2.c Idealised Me refined as rotating group:
 C00T(H00E,H00F,H00G), C00V(H00H,H00I,H00J), C010(H01A,H01B,H01C), C014(H01F,
 H01G,H01H), C016(H01K,H01L,H01M), C017(H01N,H01O,H01P), C018(H01Q,H01R,H01S),
 C019(H01T,H01U,H01V), C01B(H01Y,H,HA), C01E(H0AA,HB,HC), C01F(H1AA,HD,HE),
 C01G(H2AA,HF,HG), C01H(H3AA,HH,HI), C01J(H5AA,HK,HL)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti01 Ti 0.71389(4) 0.50196(3) 0.19396(2) 0.00939(12) Uani 1 1 d . . . . .
P002 P 0.81031(5) 0.55081(4) 0.08683(3) 0.01091(16) Uani 1 1 d . . . . .
P003 P 0.82612(5) 0.49118(4) 0.35171(3) 0.01247(17) Uani 1 1 d . . . . .
P004 P 0.54181(5) 0.59585(4) 0.21338(4) 0.01254(17) Uani 1 1 d . . . . .
O005 O 0.65796(14) 0.61919(10) 0.20664(9) 0.0137(4) Uani 1 1 d . . . . .
O006 O 0.69646(14) 0.51974(10) 0.09489(9) 0.0127(4) Uani 1 1 d . . . . .
O007 O 0.88029(14) 0.50249(10) 0.04202(9) 0.0139(4) Uani 1 1 d . . . . .
O008 O 0.77650(14) 0.50044(10) 0.28128(9) 0.0141(4) Uani 1 1 d . . . . .
O009 O 0.94807(14) 0.46663(11) 0.34163(9) 0.0157(4) Uani 1 1 d . . . . .
O00A O 0.80132(14) 0.62859(10) 0.04898(9) 0.0159(4) Uani 1 1 d . . . . .
O00B O 0.49804(14) 0.62897(11) 0.27783(9) 0.0165(4) Uani 1 1 d . . . . .
O00C O 0.83829(15) 0.57368(10) 0.38317(9) 0.0165(4) Uani 1 1 d . . . . .
O00D O 0.45517(15) 0.62701(11) 0.15968(10) 0.0185(5) Uani 1 1 d . . . . .
N00E N 0.86082(16) 0.54902(12) 0.16011(11) 0.0104(5) Uani 1 1 d . . . . .
N00F N 0.75749(18) 0.43869(13) 0.39125(11) 0.0163(5) Uani 1 1 d . . . . .
N00G N 0.54902(16) 0.50565(12) 0.20760(11) 0.0115(5) Uani 1 1 d . . . . .
N00H N 0.71558(17) 0.39602(12) 0.18097(12) 0.0150(5) Uani 1 1 d . . . . .
C00I C 1.0439(2) 0.50316(16) 0.19555(13) 0.0141(6) Uani 1 1 d . . . . .
C00J C 0.4646(2) 0.44935(15) 0.20645(14) 0.0140(6) Uani 1 1 d . . . . .
C00K C 0.9712(2) 0.56389(15) 0.18474(13) 0.0116(6) Uani 1 1 d . . . . .
C00L C 0.5748(2) 0.63941(17) 0.33581(14) 0.0187(6) Uani 1 1 d . . . . .
H00A H 0.6387 0.6671 0.3242 0.022 Uiso 1 1 calc R . . . .
H00B H 0.5982 0.5906 0.3536 0.022 Uiso 1 1 calc R . . . .
C00M C 1.0049(2) 0.63839(15) 0.19957(13) 0.0142(6) Uani 1 1 d . . . . .
C00N C 1.1514(2) 0.51863(17) 0.21900(14) 0.0192(7) Uani 1 1 d . . . . .
H00N H 1.2009 0.4789 0.2249 0.023 Uiso 1 1 calc R . . . .
C00O C 1.1119(2) 0.65081(17) 0.22410(14) 0.0186(6) Uani 1 1 d . . . . .
H00O H 1.1345 0.7000 0.2344 0.022 Uiso 1 1 calc R . . . .
C00P C 0.7702(2) 0.40988(15) 0.45503(14) 0.0151(6) Uani 1 1 d . . . . .
C00Q C 1.0280(2) 0.46368(17) 0.39830(14) 0.0177(6) Uani 1 1 d . . . . .
H00C H 0.9971 0.4385 0.4346 0.021 Uiso 1 1 calc R . . . .
H00D H 1.0496 0.5145 0.4119 0.021 Uiso 1 1 calc R . . . .
C00R C 0.7333(2) 0.41768(16) 0.56855(14) 0.0194(7) Uani 1 1 d . . . . .
H00R H 0.7032 0.4435 0.6024 0.023 Uiso 1 1 calc R . . . .
C00S C 0.4353(2) 0.41749(16) 0.26526(15) 0.0168(6) Uani 1 1 d . . . . .
C00T C 0.9269(2) 0.70428(16) 0.18914(15) 0.0195(7) Uani 1 1 d . . . . .
H00E H 0.9216 0.7187 0.1438 0.029 Uiso 1 1 calc GR . . . .
H00F H 0.9534 0.7464 0.2155 0.029 Uiso 1 1 calc GR . . . .
H00G H 0.8561 0.6897 0.2015 0.029 Uiso 1 1 calc GR . . . .
C00U C 0.8239(2) 0.34006(15) 0.46772(14) 0.0165(6) Uani 1 1 d . . . . .
C00V C 1.0077(2) 0.42248(16) 0.18282(15) 0.0185(6) Uani 1 1 d . . . . .
H00H H 0.9516 0.4097 0.2109 0.028 Uiso 1 1 calc GR . . . .
H00I H 1.0688 0.3891 0.1915 0.028 Uiso 1 1 calc GR . . . .
H00J H 0.9798 0.4173 0.1380 0.028 Uiso 1 1 calc GR . . . .
C00W C 0.4158(2) 0.42451(16) 0.14550(15) 0.0172(6) Uani 1 1 d . . . . .
C00X C 1.1861(2) 0.59172(18) 0.23363(14) 0.0205(7) Uani 1 1 d . . . . .
H00X H 1.2578 0.6011 0.2496 0.025 Uiso 1 1 calc R . . . .
C00Y C 0.7224(2) 0.44783(16) 0.50622(14) 0.0160(6) Uani 1 1 d . . . . .
C00Z C 0.3574(2) 0.35938(16) 0.26219(16) 0.0214(7) Uani 1 1 d . . . . .
H00Z H 0.3378 0.3373 0.3007 0.026 Uiso 1 1 calc R . . . .
C010 C 0.4845(2) 0.44445(17) 0.33037(15) 0.0219(7) Uani 1 1 d . . . . .
H01A H 0.5626 0.4455 0.3301 0.033 Uiso 1 1 calc GR . . . .
H01B H 0.4641 0.4106 0.3640 0.033 Uiso 1 1 calc GR . . . .
H01C H 0.4582 0.4945 0.3387 0.033 Uiso 1 1 calc GR . . . .
C011 C 0.8318(2) 0.31160(16) 0.53131(15) 0.0209(7) Uani 1 1 d . . . . .
H011 H 0.8674 0.2658 0.5400 0.025 Uiso 1 1 calc R . . . .
C012 C 0.8514(2) 0.49304(17) -0.02830(13) 0.0183(6) Uani 1 1 d . . . . .
H01D H 0.8988 0.5239 -0.0531 0.022 Uiso 1 1 calc R . . . .
H01E H 0.7765 0.5088 -0.0392 0.022 Uiso 1 1 calc R . . . .
C013 C 0.7876(2) 0.35025(17) 0.58211(15) 0.0223(7) Uani 1 1 d . . . . .
H013 H 0.7945 0.3310 0.6245 0.027 Uiso 1 1 calc R . . . .
C014 C 0.8694(2) 0.29621(16) 0.41340(15) 0.0227(7) Uani 1 1 d . . . . .
H01F H 0.8109 0.2807 0.3825 0.034 Uiso 1 1 calc GR . . . .
H01G H 0.9072 0.2523 0.4311 0.034 Uiso 1 1 calc GR . . . .
H01H H 0.9193 0.3276 0.3919 0.034 Uiso 1 1 calc GR . . . .
C015 C 0.7142(2) 0.68117(16) 0.06367(15) 0.0190(7) Uani 1 1 d . . . . .
H01I H 0.7138 0.6879 0.1106 0.023 Uiso 1 1 calc R . . . .
H01J H 0.6438 0.6612 0.0471 0.023 Uiso 1 1 calc R . . . .
C016 C 1.1250(2) 0.42029(17) 0.37810(16) 0.0236(7) Uani 1 1 d . . . . .
H01K H 1.1565 0.4467 0.3433 0.035 Uiso 1 1 calc GR . . . .
H01L H 1.1021 0.3707 0.3633 0.035 Uiso 1 1 calc GR . . . .
H01M H 1.1783 0.4157 0.4148 0.035 Uiso 1 1 calc GR . . . .
C017 C 0.8648(3) 0.41062(17) -0.04497(15) 0.0261(7) Uani 1 1 d . . . . .
H01N H 0.8489 0.4035 -0.0912 0.039 Uiso 1 1 calc GR . . . .
H01O H 0.8154 0.3807 -0.0216 0.039 Uiso 1 1 calc GR . . . .
H01P H 0.9385 0.3951 -0.0327 0.039 Uiso 1 1 calc GR . . . .
C018 C 0.7006(3) 0.34330(17) 0.23466(15) 0.0246(7) Uani 1 1 d . . . . .
H01Q H 0.6937 0.3713 0.2743 0.037 Uiso 1 1 calc GR . . . .
H01R H 0.7625 0.3101 0.2404 0.037 Uiso 1 1 calc GR . . . .
H01S H 0.6357 0.3139 0.2245 0.037 Uiso 1 1 calc GR . . . .
C019 C 0.4472(2) 0.45798(19) 0.08242(15) 0.0266(8) Uani 1 1 d . . . . .
H01T H 0.4317 0.5113 0.0818 0.040 Uiso 1 1 calc GR . . . .
H01U H 0.4061 0.4339 0.0464 0.040 Uiso 1 1 calc GR . . . .
H01V H 0.5238 0.4502 0.0787 0.040 Uiso 1 1 calc GR . . . .
C01A C 0.8958(2) 0.63142(16) 0.34863(15) 0.0212(7) Uani 1 1 d . . . . .
H01W H 0.8587 0.6403 0.3057 0.025 Uiso 1 1 calc R . . . .
H01X H 0.9697 0.6149 0.3429 0.025 Uiso 1 1 calc R . . . .
C01B C 0.6587(2) 0.51976(17) 0.49177(15) 0.0214(7) Uani 1 1 d . . . . .
H01Y H 0.7053 0.5569 0.4740 0.032 Uiso 1 1 calc GR . . . .
H H 0.6324 0.5388 0.5314 0.032 Uiso 1 1 calc GR . . . .
HA H 0.5980 0.5094 0.4606 0.032 Uiso 1 1 calc GR . . . .
C01C C 0.3092(2) 0.33429(16) 0.20277(17) 0.0251(7) Uani 1 1 d . . . . .
H01Z H 0.2576 0.2956 0.2014 0.030 Uiso 1 1 calc R . . . .
C01D C 0.3380(2) 0.36707(17) 0.14544(16) 0.0234(7) Uani 1 1 d . . . . .
H01 H 0.3045 0.3504 0.1057 0.028 Uiso 1 1 calc R . . . .
C01E C 0.7351(3) 0.75524(17) 0.03162(16) 0.0275(7) Uani 1 1 d . . . . .
H0AA H 0.7296 0.7488 -0.0150 0.041 Uiso 1 1 calc GR . . . .
HB H 0.8070 0.7728 0.0460 0.041 Uiso 1 1 calc GR . . . .
HC H 0.6821 0.7917 0.0433 0.041 Uiso 1 1 calc GR . . . .
C01F C 0.8978(3) 0.70259(17) 0.38838(16) 0.0278(8) Uani 1 1 d . . . . .
H1AA H 0.9401 0.7404 0.3682 0.042 Uiso 1 1 calc GR . . . .
HD H 0.9299 0.6923 0.4317 0.042 Uiso 1 1 calc GR . . . .
HE H 0.8245 0.7207 0.3908 0.042 Uiso 1 1 calc GR . . . .
C01G C 0.5171(2) 0.6829(2) 0.38515(16) 0.0302(8) Uani 1 1 d . . . . .
H2AA H 0.4970 0.7319 0.3678 0.045 Uiso 1 1 calc GR . . . .
HF H 0.5646 0.6888 0.4243 0.045 Uiso 1 1 calc GR . . . .
HG H 0.4526 0.6559 0.3951 0.045 Uiso 1 1 calc GR . . . .
C01H C 0.7181(3) 0.35385(17) 0.11998(16) 0.0334(8) Uani 1 1 d . . . . .
H3AA H 0.6527 0.3243 0.1128 0.050 Uiso 1 1 calc GR . . . .
HH H 0.7805 0.3209 0.1226 0.050 Uiso 1 1 calc GR . . . .
HI H 0.7229 0.3886 0.0843 0.050 Uiso 1 1 calc GR . . . .
C01I C 0.4240(3) 0.70699(17) 0.15786(17) 0.0304(8) Uani 1 1 d . . . . .
H4AA H 0.4788 0.7366 0.1832 0.036 Uiso 1 1 calc R . . . .
HJ H 0.3549 0.7134 0.1770 0.036 Uiso 1 1 calc R . . . .
C01J C 0.4138(3) 0.7339(2) 0.08910(19) 0.0391(9) Uani 1 1 d . . . . .
H5AA H 0.3616 0.7031 0.0638 0.059 Uiso 1 1 calc GR . . . .
HK H 0.4835 0.7303 0.0712 0.059 Uiso 1 1 calc GR . . . .
HL H 0.3898 0.7856 0.0878 0.059 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti01 O005 2.2022(18) . ?
Ti01 O006 2.0492(19) . ?
Ti01 O008 1.8909(19) . ?
Ti01 N00E 2.152(2) . ?
Ti01 N00G 2.068(2) . ?
Ti01 N00H 1.889(2) . ?
P002 O006 1.5237(18) . ?
P002 O007 1.5612(19) . ?
P002 O00A 1.5765(19) . ?
P002 N00E 1.579(2) . ?
P003 O008 1.5302(19) . ?
P003 O009 1.5890(19) . ?
P003 O00C 1.595(2) . ?
P003 N00F 1.528(2) . ?
P004 O005 1.5021(19) . ?
P004 O00B 1.5783(19) . ?
P004 O00D 1.5682(19) . ?
P004 N00G 1.599(2) . ?
O007 C012 1.466(3) . ?
O009 C00Q 1.461(3) . ?
O00A C015 1.466(3) . ?
O00B C00L 1.468(3) . ?
O00C C01A 1.456(3) . ?
O00D C01I 1.462(3) . ?
N00E C00K 1.433(3) . ?
N00F C00P 1.400(4) . ?
N00G C00J 1.435(3) . ?
N00H C018 1.464(4) . ?
N00H C01H 1.458(4) . ?
C00I C00K 1.401(4) . ?
C00I C00N 1.396(4) . ?
C00I C00V 1.508(4) . ?
C00J C00S 1.403(4) . ?
C00J C00W 1.411(4) . ?
C00K C00M 1.405(4) . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00L C01G 1.493(4) . ?
C00M C00O 1.386(4) . ?
C00M C00T 1.511(4) . ?
C00N H00N 0.9300 . ?
C00N C00X 1.384(4) . ?
C00O H00O 0.9300 . ?
C00O C00X 1.389(4) . ?
C00P C00U 1.412(4) . ?
C00P C00Y 1.412(4) . ?
C00Q H00C 0.9700 . ?
C00Q H00D 0.9700 . ?
C00Q C016 1.502(4) . ?
C00R H00R 0.9300 . ?
C00R C00Y 1.381(4) . ?
C00R C013 1.382(4) . ?
C00S C00Z 1.401(4) . ?
C00S C010 1.498(4) . ?
C00T H00E 0.9600 . ?
C00T H00F 0.9600 . ?
C00T H00G 0.9600 . ?
C00U C011 1.393(4) . ?
C00U C014 1.501(4) . ?
C00V H00H 0.9600 . ?
C00V H00I 0.9600 . ?
C00V H00J 0.9600 . ?
C00W C019 1.500(4) . ?
C00W C01D 1.393(4) . ?
C00X H00X 0.9300 . ?
C00Y C01B 1.508(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C01C 1.384(4) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H011 0.9300 . ?
C011 C013 1.391(4) . ?
C012 H01D 0.9700 . ?
C012 H01E 0.9700 . ?
C012 C017 1.506(4) . ?
C013 H013 0.9300 . ?
C014 H01F 0.9600 . ?
C014 H01G 0.9600 . ?
C014 H01H 0.9600 . ?
C015 H01I 0.9700 . ?
C015 H01J 0.9700 . ?
C015 C01E 1.495(4) . ?
C016 H01K 0.9600 . ?
C016 H01L 0.9600 . ?
C016 H01M 0.9600 . ?
C017 H01N 0.9600 . ?
C017 H01O 0.9600 . ?
C017 H01P 0.9600 . ?
C018 H01Q 0.9600 . ?
C018 H01R 0.9600 . ?
C018 H01S 0.9600 . ?
C019 H01T 0.9600 . ?
C019 H01U 0.9600 . ?
C019 H01V 0.9600 . ?
C01A H01W 0.9700 . ?
C01A H01X 0.9700 . ?
C01A C01F 1.497(4) . ?
C01B H01Y 0.9600 . ?
C01B H 0.9600 . ?
C01B HA 0.9600 . ?
C01C H01Z 0.9300 . ?
C01C C01D 1.381(5) . ?
C01D H01 0.9300 . ?
C01E H0AA 0.9600 . ?
C01E HB 0.9600 . ?
C01E HC 0.9600 . ?
C01F H1AA 0.9600 . ?
C01F HD 0.9600 . ?
C01F HE 0.9600 . ?
C01G H2AA 0.9600 . ?
C01G HF 0.9600 . ?
C01G HG 0.9600 . ?
C01H H3AA 0.9600 . ?
C01H HH 0.9600 . ?
C01H HI 0.9600 . ?
C01I H4AA 0.9700 . ?
C01I HJ 0.9700 . ?
C01I C01J 1.483(5) . ?
C01J H5AA 0.9600 . ?
C01J HK 0.9600 . ?
C01J HL 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
P002 Ti01 P004 108.48(3) . . ?
O005 Ti01 P002 87.58(5) . . ?
O005 Ti01 P004 33.17(5) . . ?
O006 Ti01 P002 33.72(5) . . ?
O006 Ti01 P004 91.77(5) . . ?
O006 Ti01 O005 87.96(7) . . ?
O006 Ti01 N00E 69.20(8) . . ?
O006 Ti01 N00G 95.95(8) . . ?
O008 Ti01 P002 126.79(6) . . ?
O008 Ti01 P004 97.52(6) . . ?
O008 Ti01 O005 90.49(8) . . ?
O008 Ti01 O006 160.49(8) . . ?
O008 Ti01 N00E 91.31(8) . . ?
O008 Ti01 N00G 101.58(8) . . ?
N00E Ti01 P002 35.48(6) . . ?
N00E Ti01 P004 119.36(6) . . ?
N00E Ti01 O005 87.32(7) . . ?
N00G Ti01 P002 126.48(7) . . ?
N00G Ti01 P004 35.49(6) . . ?
N00G Ti01 O005 68.66(8) . . ?
N00G Ti01 N00E 152.56(9) . . ?
N00H Ti01 P002 100.93(7) . . ?
N00H Ti01 P004 129.53(7) . . ?
N00H Ti01 O005 162.50(8) . . ?
N00H Ti01 O006 90.77(9) . . ?
N00H Ti01 O008 96.38(9) . . ?
N00H Ti01 N00E 108.52(9) . . ?
N00H Ti01 N00G 94.14(9) . . ?
O006 P002 Ti01 48.30(7) . . ?
O006 P002 O007 114.89(10) . . ?
O006 P002 O00A 109.77(10) . . ?
O006 P002 N00E 100.59(11) . . ?
O007 P002 Ti01 126.76(8) . . ?
O007 P002 O00A 101.90(10) . . ?
O007 P002 N00E 110.86(11) . . ?
O00A P002 Ti01 131.01(8) . . ?
O00A P002 N00E 119.50(11) . . ?
N00E P002 Ti01 52.30(8) . . ?
O008 P003 O009 102.40(10) . . ?
O008 P003 O00C 107.55(10) . . ?
O009 P003 O00C 104.05(10) . . ?
N00F P003 O008 111.73(11) . . ?
N00F P003 O009 118.01(12) . . ?
N00F P003 O00C 112.14(12) . . ?
O005 P004 Ti01 53.34(7) . . ?
O005 P004 O00B 111.44(10) . . ?
O005 P004 O00D 115.81(11) . . ?
O005 P004 N00G 101.98(10) . . ?
O00B P004 Ti01 131.64(8) . . ?
O00B P004 N00G 117.09(11) . . ?
O00D P004 Ti01 126.74(8) . . ?
O00D P004 O00B 101.54(10) . . ?
O00D P004 N00G 109.61(11) . . ?
N00G P004 Ti01 48.65(7) . . ?
P004 O005 Ti01 93.49(9) . . ?
P002 O006 Ti01 97.98(9) . . ?
C012 O007 P002 122.67(16) . . ?
P003 O008 Ti01 174.67(13) . . ?
C00Q O009 P003 119.16(17) . . ?
C015 O00A P002 118.26(17) . . ?
C00L O00B P004 118.97(16) . . ?
C01A O00C P003 118.42(17) . . ?
C01I O00D P004 121.20(18) . . ?
P002 N00E Ti01 92.22(10) . . ?
C00K N00E Ti01 138.73(17) . . ?
C00K N00E P002 128.34(18) . . ?
C00P N00F P003 133.70(19) . . ?
P004 N00G Ti01 95.86(10) . . ?
C00J N00G Ti01 133.67(17) . . ?
C00J N00G P004 130.25(17) . . ?
C018 N00H Ti01 121.30(19) . . ?
C01H N00H Ti01 128.9(2) . . ?
C01H N00H C018 109.5(2) . . ?
C00K C00I C00V 121.3(2) . . ?
C00N C00I C00K 118.6(3) . . ?
C00N C00I C00V 120.1(2) . . ?
C00S C00J N00G 119.9(2) . . ?
C00S C00J C00W 121.1(2) . . ?
C00W C00J N00G 119.0(3) . . ?
C00I C00K N00E 119.3(2) . . ?
C00I C00K C00M 120.6(2) . . ?
C00M C00K N00E 120.1(2) . . ?
O00B C00L H00A 110.2 . . ?
O00B C00L H00B 110.2 . . ?
O00B C00L C01G 107.7(2) . . ?
H00A C00L H00B 108.5 . . ?
C01G C00L H00A 110.2 . . ?
C01G C00L H00B 110.2 . . ?
C00K C00M C00T 121.1(2) . . ?
C00O C00M C00K 118.8(3) . . ?
C00O C00M C00T 120.1(2) . . ?
C00I C00N H00N 119.2 . . ?
C00X C00N C00I 121.6(3) . . ?
C00X C00N H00N 119.2 . . ?
C00M C00O H00O 119.2 . . ?
C00M C00O C00X 121.6(3) . . ?
C00X C00O H00O 119.2 . . ?
N00F C00P C00U 120.3(3) . . ?
N00F C00P C00Y 120.0(2) . . ?
C00U C00P C00Y 119.5(3) . . ?
O009 C00Q H00C 110.3 . . ?
O009 C00Q H00D 110.3 . . ?
O009 C00Q C016 107.2(2) . . ?
H00C C00Q H00D 108.5 . . ?
C016 C00Q H00C 110.3 . . ?
C016 C00Q H00D 110.3 . . ?
C00Y C00R H00R 119.1 . . ?
C00Y C00R C013 121.8(3) . . ?
C013 C00R H00R 119.1 . . ?
C00J C00S C010 121.7(2) . . ?
C00Z C00S C00J 118.4(3) . . ?
C00Z C00S C010 119.8(3) . . ?
C00M C00T H00E 109.5 . . ?
C00M C00T H00F 109.5 . . ?
C00M C00T H00G 109.5 . . ?
H00E C00T H00F 109.5 . . ?
H00E C00T H00G 109.5 . . ?
H00F C00T H00G 109.5 . . ?
C00P C00U C014 120.7(3) . . ?
C011 C00U C00P 118.9(3) . . ?
C011 C00U C014 120.4(3) . . ?
C00I C00V H00H 109.5 . . ?
C00I C00V H00I 109.5 . . ?
C00I C00V H00J 109.5 . . ?
H00H C00V H00I 109.5 . . ?
H00H C00V H00J 109.5 . . ?
H00I C00V H00J 109.5 . . ?
C00J C00W C019 121.4(3) . . ?
C01D C00W C00J 118.0(3) . . ?
C01D C00W C019 120.6(3) . . ?
C00N C00X C00O 118.8(3) . . ?
C00N C00X H00X 120.6 . . ?
C00O C00X H00X 120.6 . . ?
C00P C00Y C01B 119.6(3) . . ?
C00R C00Y C00P 119.3(3) . . ?
C00R C00Y C01B 121.1(3) . . ?
C00S C00Z H00Z 119.4 . . ?
C01C C00Z C00S 121.1(3) . . ?
C01C C00Z H00Z 119.4 . . ?
C00S C010 H01A 109.5 . . ?
C00S C010 H01B 109.5 . . ?
C00S C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00U C011 H011 119.3 . . ?
C013 C011 C00U 121.4(3) . . ?
C013 C011 H011 119.3 . . ?
O007 C012 H01D 110.1 . . ?
O007 C012 H01E 110.1 . . ?
O007 C012 C017 108.1(2) . . ?
H01D C012 H01E 108.4 . . ?
C017 C012 H01D 110.1 . . ?
C017 C012 H01E 110.1 . . ?
C00R C013 C011 118.9(3) . . ?
C00R C013 H013 120.6 . . ?
C011 C013 H013 120.6 . . ?
C00U C014 H01F 109.5 . . ?
C00U C014 H01G 109.5 . . ?
C00U C014 H01H 109.5 . . ?
H01F C014 H01G 109.5 . . ?
H01F C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
O00A C015 H01I 110.1 . . ?
O00A C015 H01J 110.1 . . ?
O00A C015 C01E 108.0(2) . . ?
H01I C015 H01J 108.4 . . ?
C01E C015 H01I 110.1 . . ?
C01E C015 H01J 110.1 . . ?
C00Q C016 H01K 109.5 . . ?
C00Q C016 H01L 109.5 . . ?
C00Q C016 H01M 109.5 . . ?
H01K C016 H01L 109.5 . . ?
H01K C016 H01M 109.5 . . ?
H01L C016 H01M 109.5 . . ?
C012 C017 H01N 109.5 . . ?
C012 C017 H01O 109.5 . . ?
C012 C017 H01P 109.5 . . ?
H01N C017 H01O 109.5 . . ?
H01N C017 H01P 109.5 . . ?
H01O C017 H01P 109.5 . . ?
N00H C018 H01Q 109.5 . . ?
N00H C018 H01R 109.5 . . ?
N00H C018 H01S 109.5 . . ?
H01Q C018 H01R 109.5 . . ?
H01Q C018 H01S 109.5 . . ?
H01R C018 H01S 109.5 . . ?
C00W C019 H01T 109.5 . . ?
C00W C019 H01U 109.5 . . ?
C00W C019 H01V 109.5 . . ?
H01T C019 H01U 109.5 . . ?
H01T C019 H01V 109.5 . . ?
H01U C019 H01V 109.5 . . ?
O00C C01A H01W 110.1 . . ?
O00C C01A H01X 110.1 . . ?
O00C C01A C01F 108.1(2) . . ?
H01W C01A H01X 108.4 . . ?
C01F C01A H01W 110.1 . . ?
C01F C01A H01X 110.1 . . ?
C00Y C01B H01Y 109.5 . . ?
C00Y C01B H 109.5 . . ?
C00Y C01B HA 109.5 . . ?
H01Y C01B H 109.5 . . ?
H01Y C01B HA 109.5 . . ?
H C01B HA 109.5 . . ?
C00Z C01C H01Z 120.2 . . ?
C01D C01C C00Z 119.6(3) . . ?
C01D C01C H01Z 120.2 . . ?
C00W C01D H01 119.1 . . ?
C01C C01D C00W 121.8(3) . . ?
C01C C01D H01 119.1 . . ?
C015 C01E H0AA 109.5 . . ?
C015 C01E HB 109.5 . . ?
C015 C01E HC 109.5 . . ?
H0AA C01E HB 109.5 . . ?
H0AA C01E HC 109.5 . . ?
HB C01E HC 109.5 . . ?
C01A C01F H1AA 109.5 . . ?
C01A C01F HD 109.5 . . ?
C01A C01F HE 109.5 . . ?
H1AA C01F HD 109.5 . . ?
H1AA C01F HE 109.5 . . ?
HD C01F HE 109.5 . . ?
C00L C01G H2AA 109.5 . . ?
C00L C01G HF 109.5 . . ?
C00L C01G HG 109.5 . . ?
H2AA C01G HF 109.5 . . ?
H2AA C01G HG 109.5 . . ?
HF C01G HG 109.5 . . ?
N00H C01H H3AA 109.5 . . ?
N00H C01H HH 109.5 . . ?
N00H C01H HI 109.5 . . ?
H3AA C01H HH 109.5 . . ?
H3AA C01H HI 109.5 . . ?
HH C01H HI 109.5 . . ?
O00D C01I H4AA 109.8 . . ?
O00D C01I HJ 109.8 . . ?
O00D C01I C01J 109.6(3) . . ?
H4AA C01I HJ 108.2 . . ?
C01J C01I H4AA 109.8 . . ?
C01J C01I HJ 109.8 . . ?
C01I C01J H5AA 109.5 . . ?
C01I C01J HK 109.5 . . ?
C01I C01J HL 109.5 . . ?
H5AA C01J HK 109.5 . . ?
H5AA C01J HL 109.5 . . ?
HK C01J HL 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti01 P002 O007 C012 121.14(18) . . . . ?
Ti01 P002 O00A C015 -12.6(2) . . . . ?
Ti01 P002 N00E C00K 171.8(3) . . . . ?
Ti01 P004 O00B C00L 27.3(2) . . . . ?
Ti01 P004 O00D C01I -133.7(2) . . . . ?
Ti01 P004 N00G C00J -175.0(3) . . . . ?
Ti01 N00E C00K C00I 72.5(3) . . . . ?
Ti01 N00E C00K C00M -105.7(3) . . . . ?
Ti01 N00G C00J C00S 97.4(3) . . . . ?
Ti01 N00G C00J C00W -79.7(3) . . . . ?
P002 Ti01 N00H C018 162.4(2) . . . . ?
P002 Ti01 N00H C01H -25.3(3) . . . . ?
P002 O007 C012 C017 -135.3(2) . . . . ?
P002 O00A C015 C01E 169.63(19) . . . . ?
P002 N00E C00K C00I -95.0(3) . . . . ?
P002 N00E C00K C00M 86.8(3) . . . . ?
P003 O009 C00Q C016 165.46(19) . . . . ?
P003 O00C C01A C01F -179.02(19) . . . . ?
P003 N00F C00P C00U -90.8(3) . . . . ?
P003 N00F C00P C00Y 93.8(3) . . . . ?
P004 Ti01 N00H C018 -72.3(2) . . . . ?
P004 Ti01 N00H C01H 100.0(2) . . . . ?
P004 O00B C00L C01G 170.7(2) . . . . ?
P004 O00D C01I C01J 138.8(2) . . . . ?
P004 N00G C00J C00S -89.5(3) . . . . ?
P004 N00G C00J C00W 93.4(3) . . . . ?
O005 Ti01 N00H C018 -79.6(4) . . . . ?
O005 Ti01 N00H C01H 92.7(4) . . . . ?
O005 P004 O00B C00L -32.1(2) . . . . ?
O005 P004 O00D C01I -71.5(2) . . . . ?
O005 P004 N00G Ti01 -1.07(12) . . . . ?
O005 P004 N00G C00J -176.1(2) . . . . ?
O006 Ti01 N00H C018 -165.2(2) . . . . ?
O006 Ti01 N00H C01H 7.0(3) . . . . ?
O006 P002 O007 C012 65.8(2) . . . . ?
O006 P002 O00A C015 38.8(2) . . . . ?
O006 P002 N00E Ti01 0.97(10) . . . . ?
O006 P002 N00E C00K 172.7(2) . . . . ?
O007 P002 O006 Ti01 118.06(10) . . . . ?
O007 P002 O00A C015 160.96(18) . . . . ?
O007 P002 N00E Ti01 -121.00(9) . . . . ?
O007 P002 N00E C00K 50.8(2) . . . . ?
O008 Ti01 N00H C018 33.0(2) . . . . ?
O008 Ti01 N00H C01H -154.8(3) . . . . ?
O008 P003 O009 C00Q 170.42(19) . . . . ?
O008 P003 O00C C01A -53.0(2) . . . . ?
O008 P003 N00F C00P 176.4(3) . . . . ?
O009 P003 O00C C01A 55.2(2) . . . . ?
O009 P003 N00F C00P 58.1(3) . . . . ?
O00A P002 O006 Ti01 -127.85(9) . . . . ?
O00A P002 O007 C012 -52.8(2) . . . . ?
O00A P002 N00E Ti01 121.03(10) . . . . ?
O00A P002 N00E C00K -67.2(3) . . . . ?
O00B P004 O005 Ti01 126.69(9) . . . . ?
O00B P004 O00D C01I 49.3(2) . . . . ?
O00B P004 N00G Ti01 -122.96(10) . . . . ?
O00B P004 N00G C00J 62.1(3) . . . . ?
O00C P003 O009 C00Q 58.5(2) . . . . ?
O00C P003 N00F C00P -62.8(3) . . . . ?
O00D P004 O005 Ti01 -117.93(10) . . . . ?
O00D P004 O00B C00L -155.98(19) . . . . ?
O00D P004 N00G Ti01 122.17(10) . . . . ?
O00D P004 N00G C00J -52.8(3) . . . . ?
N00E Ti01 N00H C018 126.5(2) . . . . ?
N00E Ti01 N00H C01H -61.2(3) . . . . ?
N00E P002 O006 Ti01 -1.02(11) . . . . ?
N00E P002 O007 C012 178.98(19) . . . . ?
N00E P002 O00A C015 -76.6(2) . . . . ?
N00E C00K C00M C00O 179.2(2) . . . . ?
N00E C00K C00M C00T -0.9(4) . . . . ?
N00F P003 O009 C00Q -66.5(2) . . . . ?
N00F P003 O00C C01A -176.18(19) . . . . ?
N00F C00P C00U C011 -177.7(2) . . . . ?
N00F C00P C00U C014 0.8(4) . . . . ?
N00F C00P C00Y C00R 178.4(2) . . . . ?
N00F C00P C00Y C01B -0.6(4) . . . . ?
N00G Ti01 N00H C018 -69.2(2) . . . . ?
N00G Ti01 N00H C01H 103.1(3) . . . . ?
N00G P004 O005 Ti01 1.00(11) . . . . ?
N00G P004 O00B C00L 84.7(2) . . . . ?
N00G P004 O00D C01I 173.8(2) . . . . ?
N00G C00J C00S C00Z -176.1(2) . . . . ?
N00G C00J C00S C010 4.4(4) . . . . ?
N00G C00J C00W C019 -2.5(4) . . . . ?
N00G C00J C00W C01D 176.8(2) . . . . ?
C00I C00K C00M C00O 1.0(4) . . . . ?
C00I C00K C00M C00T -179.1(3) . . . . ?
C00I C00N C00X C00O -0.5(4) . . . . ?
C00J C00S C00Z C01C -0.7(4) . . . . ?
C00J C00W C01D C01C -0.6(4) . . . . ?
C00K C00I C00N C00X 2.1(4) . . . . ?
C00K C00M C00O C00X 0.7(4) . . . . ?
C00M C00O C00X C00N -0.9(4) . . . . ?
C00N C00I C00K N00E 179.4(2) . . . . ?
C00N C00I C00K C00M -2.4(4) . . . . ?
C00P C00U C011 C013 0.3(4) . . . . ?
C00S C00J C00W C019 -179.6(3) . . . . ?
C00S C00J C00W C01D -0.3(4) . . . . ?
C00S C00Z C01C C01D -0.1(4) . . . . ?
C00T C00M C00O C00X -179.3(3) . . . . ?
C00U C00P C00Y C00R 2.9(4) . . . . ?
C00U C00P C00Y C01B -176.0(2) . . . . ?
C00U C011 C013 C00R 1.1(4) . . . . ?
C00V C00I C00K N00E -1.0(4) . . . . ?
C00V C00I C00K C00M 177.2(3) . . . . ?
C00V C00I C00N C00X -177.4(3) . . . . ?
C00W C00J C00S C00Z 0.9(4) . . . . ?
C00W C00J C00S C010 -178.6(2) . . . . ?
C00Y C00P C00U C011 -2.3(4) . . . . ?
C00Y C00P C00U C014 176.3(2) . . . . ?
C00Y C00R C013 C011 -0.4(4) . . . . ?
C00Z C01C C01D C00W 0.8(4) . . . . ?
C010 C00S C00Z C01C 178.8(3) . . . . ?
C013 C00R C00Y C00P -1.6(4) . . . . ?
C013 C00R C00Y C01B 177.4(3) . . . . ?
C014 C00U C011 C013 -178.3(3) . . . . ?
C019 C00W C01D C01C 178.7(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Cryo loop'
_olex2_submission_original_sample_id mp-218
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1573725'
loop_
_audit_author_name
_audit_author_address
'Damon Gilmour'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2017-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H46 N4 O6 P2 Ti'
_chemical_formula_sum            'C26 H44 N4 O6 P2 Ti'
_chemical_formula_weight         618.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   21.202(5)
_cell_length_b                   21.202(5)
_cell_length_c                   31.436(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14131(8)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9531
_cell_measurement_temperature    90.15
_cell_measurement_theta_max      30.615
_cell_measurement_theta_min      2.317
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            156780
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.046
_diffrn_reflns_theta_min         1.158
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                127717
_reflns_number_total             156780
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         156780
_refine_ls_number_restraints     426
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.021
_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)+(0.0515P)²+29.2744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5060(12)
 0.4940(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C24A) = Uanis(C24)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
 Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
 Fixed Sof: H26A(0.5) H26B(0.5) H26C(0.5) H26D(0.5) H26E(0.5) H26F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C23(H23A,H23B), C23(H23C,H23D), C25(H25A,H25B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A),
 C0AA(H0AA), C18(H18), C19(H19), C20(H20)
6.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6)
6.d Disordered Me refined with riding coordinates:
 C26(H26A,H26B,H26C,H26D,H26E,H26F)
6.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8718(4) 0.9126(5) -0.0677(2) 0.028(4) Uani 0.473(7) 1 d . U P A 1
C2 C 0.9255(3) 0.8780(4) -0.05780(16) 0.0215(19) Uani 0.473(7) 1 d G U P A 1
H2 H 0.9356 0.8695 -0.0289 0.026 Uiso 0.473(7) 1 calc R . P A 1
C3 C 0.9644(2) 0.8560(3) -0.0901(2) 0.0314(19) Uani 0.473(7) 1 d G U P A 1
H3 H 1.0011 0.8323 -0.0833 0.038 Uiso 0.473(7) 1 calc R . P A 1
C4 C 0.9496(3) 0.8685(3) -0.13236(19) 0.034(3) Uani 0.473(7) 1 d G U P A 1
H4 H 0.9762 0.8534 -0.1544 0.041 Uiso 0.473(7) 1 calc R . P A 1
C5 C 0.8959(4) 0.9030(3) -0.14228(18) 0.0275(19) Uani 0.473(7) 1 d G U P A 1
H5 H 0.8858 0.9116 -0.1711 0.033 Uiso 0.473(7) 1 calc R . P A 1
C6 C 0.8570(3) 0.9251(4) -0.1100(2) 0.030(3) Uani 0.473(7) 1 d G U P A 1
C1A C 0.8644(5) 0.9194(6) -0.0726(3) 0.020(2) Uani 0.527(7) 1 d . U P A 2
C2A C 0.8395(4) 0.9423(4) -0.1108(2) 0.0257(19) Uani 0.527(7) 1 d . U P A 2
H2A H 0.8032 0.9686 -0.1099 0.031 Uiso 0.527(7) 1 calc R . P A 2
C3A C 0.8655(4) 0.9281(4) -0.1497(2) 0.040(2) Uani 0.527(7) 1 d . U P A 2
H3A H 0.8478 0.9442 -0.1753 0.047 Uiso 0.527(7) 1 calc R . P A 2
C4A C 0.9189(5) 0.8893(5) -0.1505(3) 0.040(2) Uani 0.527(7) 1 d . U P A 2
H4A H 0.9383 0.8800 -0.1770 0.048 Uiso 0.527(7) 1 calc R . P A 2
C5A C 0.9433(5) 0.8648(5) -0.1142(3) 0.041(3) Uani 0.527(7) 1 d . U P A 2
H5A H 0.9792 0.8381 -0.1156 0.050 Uiso 0.527(7) 1 calc R . P A 2
C6A C 0.9157(4) 0.8787(5) -0.0743(3) 0.0299(18) Uani 0.527(7) 1 d . U P A 2
C7 C 0.7979(4) 0.9644(3) -0.1215(2) 0.0329(18) Uani 0.473(7) 1 d . U P A 1
H7A H 0.7613 0.9480 -0.1060 0.049 Uiso 0.473(7) 1 calc GR . P A 1
H7B H 0.7901 0.9615 -0.1522 0.049 Uiso 0.473(7) 1 calc GR . P A 1
H7C H 0.8048 1.0086 -0.1136 0.049 Uiso 0.473(7) 1 calc GR . P A 1
C7A C 0.9392(4) 0.8465(4) -0.0351(3) 0.052(2) Uani 0.527(7) 1 d . U P A 2
H7AA H 0.9546 0.8781 -0.0149 0.078 Uiso 0.527(7) 1 calc GR . P A 2
H7AB H 0.9736 0.8178 -0.0426 0.078 Uiso 0.527(7) 1 calc GR . P A 2
H7AC H 0.9047 0.8225 -0.0221 0.078 Uiso 0.527(7) 1 calc GR . P A 2
C8 C 0.81755(17) 1.09231(17) -0.03796(12) 0.0362(8) Uani 1 1 d . U . . .
H8A H 0.7990 1.1236 -0.0183 0.043 Uiso 1 1 calc R . . . .
H8B H 0.7835 1.0638 -0.0477 0.043 Uiso 1 1 calc R . . . .
C9 C 0.8461(2) 1.1252(3) -0.07515(18) 0.086(2) Uani 1 1 d . U . . .
H9A H 0.8614 1.0939 -0.0956 0.129 Uiso 1 1 calc GR . . . .
H9B H 0.8814 1.1513 -0.0655 0.129 Uiso 1 1 calc GR . . . .
H9C H 0.8142 1.1519 -0.0887 0.129 Uiso 1 1 calc GR . . . .
C10 C 0.94482(16) 1.00998(17) 0.05431(11) 0.0324(7) Uani 1 1 d . U . . .
H10A H 0.9133 1.0226 0.0759 0.039 Uiso 1 1 calc R . . . .
H10B H 0.9622 1.0486 0.0410 0.039 Uiso 1 1 calc R . . . .
C11 C 0.99689(15) 0.97230(18) 0.07476(11) 0.0313(7) Uani 1 1 d . U . . .
H11A H 1.0261 0.9575 0.0528 0.047 Uiso 1 1 calc GR . . . .
H11B H 0.9788 0.9360 0.0897 0.047 Uiso 1 1 calc GR . . . .
H11C H 1.0196 0.9989 0.0951 0.047 Uiso 1 1 calc GR . . . .
C12 C 0.76987(18) 0.79688(16) -0.05926(12) 0.0366(8) Uani 1 1 d . U . . .
H12A H 0.7464 0.7571 -0.0612 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.8026 0.7932 -0.0374 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.7896 0.8061 -0.0868 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.6764(2) 0.8510(2) -0.07932(14) 0.0571(13) Uani 1 1 d . U . . .
H13A H 0.6938 0.8633 -0.1070 0.086 Uiso 1 1 calc GR . . . .
H13B H 0.6453 0.8824 -0.0702 0.086 Uiso 1 1 calc GR . . . .
H13C H 0.6560 0.8097 -0.0818 0.086 Uiso 1 1 calc GR . . . .
C14 C 0.7345(2) 0.78844(16) 0.04365(13) 0.0412(9) Uani 1 1 d . U . . .
H14A H 0.7641 0.7532 0.0463 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.7064 0.7810 0.0194 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.7094 0.7920 0.0697 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.8129(2) 0.8567(2) 0.07257(14) 0.0569(13) Uani 1 1 d . U . . .
H15A H 0.7885 0.8624 0.0988 0.085 Uiso 1 1 calc GR . . . .
H15B H 0.8388 0.8943 0.0675 0.085 Uiso 1 1 calc GR . . . .
H15C H 0.8403 0.8198 0.0755 0.085 Uiso 1 1 calc GR . . . .
C16 C 0.63081(14) 0.91088(14) 0.06215(10) 0.0228(6) Uani 1 1 d . U . . .
C0AA C 0.65706(18) 0.93258(17) 0.10063(10) 0.0334(8) Uani 1 1 d . U . . .
H0AA H 0.6934 0.9587 0.0999 0.040 Uiso 1 1 calc R . . . .
C18 C 0.6313(2) 0.9168(2) 0.13884(13) 0.0456(10) Uani 1 1 d . U . . .
H18 H 0.6493 0.9326 0.1644 0.055 Uiso 1 1 calc R . . . .
C19 C 0.5798(2) 0.8785(2) 0.14056(14) 0.0499(12) Uani 1 1 d . U . . .
H19 H 0.5619 0.8681 0.1674 0.060 Uiso 1 1 calc R . . . .
C20 C 0.55351(19) 0.85478(19) 0.10399(15) 0.0476(11) Uani 1 1 d . U . . .
H20 H 0.5176 0.8281 0.1058 0.057 Uiso 1 1 calc R . . . .
C21 C 0.57943(16) 0.86969(16) 0.06328(12) 0.0336(8) Uani 1 1 d . U . . .
C22 C 0.5544(2) 0.8404(2) 0.02475(14) 0.0511(11) Uani 1 1 d . U . . .
H22A H 0.5287 0.8711 0.0092 0.077 Uiso 1 1 calc GR . . . .
H22B H 0.5282 0.8040 0.0325 0.077 Uiso 1 1 calc GR . . . .
H22C H 0.5894 0.8263 0.0067 0.077 Uiso 1 1 calc GR . . . .
C23 C 0.66836(19) 1.0837(2) 0.03458(12) 0.0446(10) Uani 1 1 d . U . . .
H23A H 0.7116 1.0713 0.0260 0.053 Uiso 0.719(9) 1 calc R . P B 1
H23B H 0.6632 1.0747 0.0653 0.053 Uiso 0.719(9) 1 calc R . P B 1
H23C H 0.6966 1.1048 0.0140 0.053 Uiso 0.281(9) 1 calc R . P B 2
H23D H 0.6944 1.0526 0.0502 0.053 Uiso 0.281(9) 1 calc R . P B 2
C24 C 0.6588(4) 1.1495(3) 0.0266(3) 0.083(3) Uani 0.719(9) 1 d . U P B 1
H24A H 0.6149 1.1607 0.0330 0.124 Uiso 0.719(9) 1 calc GR . P B 1
H24B H 0.6677 1.1587 -0.0034 0.124 Uiso 0.719(9) 1 calc GR . P B 1
H24C H 0.6871 1.1743 0.0447 0.124 Uiso 0.719(9) 1 calc GR . P B 1
C24A C 0.6484(10) 1.1315(8) 0.0653(8) 0.083(3) Uani 0.281(9) 1 d . U P B 2
H24D H 0.6856 1.1523 0.0773 0.124 Uiso 0.281(9) 1 calc GR . P B 2
H24E H 0.6243 1.1113 0.0882 0.124 Uiso 0.281(9) 1 calc GR . P B 2
H24F H 0.6219 1.1629 0.0510 0.124 Uiso 0.281(9) 1 calc GR . P B 2
C25 C 0.54497(16) 1.00888(16) -0.06118(11) 0.0312(7) Uani 1 1 d . U . . .
H25A H 0.5766 1.0265 -0.0811 0.037 Uiso 1 1 calc R . . . .
H25B H 0.5251 1.0442 -0.0456 0.037 Uiso 1 1 calc R . . . .
C26 C 0.49607(15) 0.97242(18) -0.08515(11) 0.0310(7) Uani 1 1 d . U . . .
H26A H 0.4749 1.0004 -0.1055 0.046 Uiso 0.5 1 calc R . P . .
H26B H 0.5163 0.9377 -0.1005 0.046 Uiso 0.5 1 calc R . P . .
H26C H 0.4650 0.9554 -0.0651 0.046 Uiso 0.5 1 calc R . P . .
H26D H 0.4959 0.9286 -0.0753 0.046 Uiso 0.5 1 calc R . P . .
H26E H 0.4545 0.9913 -0.0802 0.046 Uiso 0.5 1 calc R . P . .
H26F H 0.5058 0.9736 -0.1156 0.046 Uiso 0.5 1 calc R . P . .
N1 N 0.83303(12) 0.93580(12) -0.03421(8) 0.0241(5) Uani 1 1 d . U . . .
N2 N 0.72694(12) 0.84759(12) -0.04812(8) 0.0257(6) Uani 1 1 d . U . . .
N3 N 0.76997(12) 0.84742(13) 0.03684(9) 0.0266(6) Uani 1 1 d . U . . .
N4 N 0.66050(12) 0.92944(12) 0.02379(8) 0.0238(5) Uani 1 1 d . U . . .
O1 O 0.86611(10) 1.05598(10) -0.01599(7) 0.0286(5) Uani 1 1 d . U . . .
O2 O 0.91566(10) 0.97018(11) 0.02227(7) 0.0255(5) Uani 1 1 d . U . . .
O3 O 0.79463(10) 0.98486(10) 0.02986(6) 0.0241(5) Uani 1 1 d . U . . .
O4 O 0.62291(10) 1.04890(10) 0.01048(7) 0.0269(5) Uani 1 1 d . U . . .
O5 O 0.57531(10) 0.96557(10) -0.03130(7) 0.0260(5) Uani 1 1 d . U . . .
O6 O 0.69581(9) 0.98497(10) -0.03890(6) 0.0229(4) Uani 1 1 d . U . . .
P1 P 0.85085(3) 0.98706(4) 0.00049(2) 0.02177(16) Uani 1 1 d . U . . .
P2 P 0.63978(4) 0.98269(4) -0.00914(2) 0.02140(16) Uani 1 1 d . U . . .
Ti1 Ti 0.74711(3) 0.90818(2) -0.00521(2) 0.01921(11) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 N1 1.423(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 C7 1.547(9) . ?
C1A C2A 1.400(13) . ?
C1A C6A 1.389(12) . ?
C1A N1 1.421(8) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.374(10) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.399(12) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.358(14) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.415(12) . ?
C6A C7A 1.496(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.489(5) . ?
C8 O1 1.460(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.507(5) . ?
C10 O2 1.452(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 N2 1.452(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 N2 1.455(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 N3 1.475(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 N3 1.459(5) . ?
C16 C0AA 1.409(5) . ?
C16 C21 1.397(5) . ?
C16 N4 1.416(4) . ?
C0AA H0AA 0.9500 . ?
C0AA C18 1.361(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.361(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.428(5) . ?
C21 C22 1.461(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.433(8) . ?
C23 C24A 1.46(2) . ?
C23 O4 1.431(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.497(5) . ?
C25 O5 1.463(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
N1 P1 1.586(3) . ?
N1 Ti1 2.120(3) . ?
N2 Ti1 1.911(3) . ?
N3 Ti1 1.908(3) . ?
N4 P2 1.593(3) . ?
N4 Ti1 2.099(3) . ?
O1 P1 1.584(2) . ?
O2 P1 1.576(2) . ?
O3 P1 1.508(2) . ?
O3 Ti1 2.208(2) . ?
O4 P2 1.574(2) . ?
O5 P2 1.577(2) . ?
O6 P2 1.513(2) . ?
O6 Ti1 2.226(2) . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.0 . . ?
C2 C1 N1 119.3(5) . . ?
C6 C1 N1 120.7(5) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 120.6(6) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 119.4(6) . . ?
C2A C1A N1 117.9(9) . . ?
C6A C1A C2A 118.5(8) . . ?
C6A C1A N1 123.5(11) . . ?
C1A C2A H2A 118.8 . . ?
C3A C2A C1A 122.4(9) . . ?
C3A C2A H2A 118.8 . . ?
C2A C3A H3A 121.0 . . ?
C2A C3A C4A 118.0(8) . . ?
C4A C3A H3A 121.0 . . ?
C3A C4A H4A 119.4 . . ?
C5A C4A C3A 121.2(8) . . ?
C5A C4A H4A 119.4 . . ?
C4A C5A H5A 119.7 . . ?
C4A C5A C6A 120.5(9) . . ?
C6A C5A H5A 119.7 . . ?
C1A C6A C5A 119.2(9) . . ?
C1A C6A C7A 120.8(9) . . ?
C5A C6A C7A 119.9(8) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
O1 C8 H8A 109.8 . . ?
O1 C8 H8B 109.8 . . ?
O1 C8 C9 109.4(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
O2 C10 H10A 110.2 . . ?
O2 C10 H10B 110.2 . . ?
O2 C10 C11 107.4(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
C0AA C16 N4 117.7(3) . . ?
C21 C16 C0AA 119.4(3) . . ?
C21 C16 N4 122.8(3) . . ?
C16 C0AA H0AA 119.4 . . ?
C18 C0AA C16 121.3(4) . . ?
C18 C0AA H0AA 119.4 . . ?
C0AA C18 H18 119.9 . . ?
C19 C18 C0AA 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 117.5(4) . . ?
C16 C21 C22 121.9(3) . . ?
C20 C21 C22 120.6(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 108.4 . . ?
H23C C23 H23D 106.8 . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
C24A C23 H23C 107.1 . . ?
C24A C23 H23D 107.1 . . ?
O4 C23 H23A 110.0 . . ?
O4 C23 H23B 110.0 . . ?
O4 C23 H23C 107.1 . . ?
O4 C23 H23D 107.1 . . ?
O4 C23 C24 108.3(4) . . ?
O4 C23 C24A 120.8(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 H25A 110.2 . . ?
C26 C25 H25B 110.2 . . ?
O5 C25 H25A 110.2 . . ?
O5 C25 H25B 110.2 . . ?
O5 C25 C26 107.7(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26A C26 H26D 141.1 . . ?
H26A C26 H26E 56.3 . . ?
H26A C26 H26F 56.3 . . ?
H26B C26 H26C 109.5 . . ?
H26B C26 H26D 56.3 . . ?
H26B C26 H26E 141.1 . . ?
H26B C26 H26F 56.3 . . ?
H26C C26 H26D 56.3 . . ?
H26C C26 H26E 56.3 . . ?
H26C C26 H26F 141.1 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C1 N1 P1 127.5(5) . . ?
C1 N1 Ti1 135.9(5) . . ?
C1A N1 P1 129.8(5) . . ?
C1A N1 Ti1 134.5(5) . . ?
P1 N1 Ti1 95.64(12) . . ?
C12 N2 C13 109.7(3) . . ?
C12 N2 Ti1 121.9(2) . . ?
C13 N2 Ti1 127.4(2) . . ?
C14 N3 Ti1 122.9(2) . . ?
C15 N3 C14 108.7(3) . . ?
C15 N3 Ti1 126.9(2) . . ?
C16 N4 P2 128.9(2) . . ?
C16 N4 Ti1 134.3(2) . . ?
P2 N4 Ti1 96.39(12) . . ?
C8 O1 P1 119.8(2) . . ?
C10 O2 P1 122.7(2) . . ?
P1 O3 Ti1 94.46(10) . . ?
C23 O4 P2 120.9(2) . . ?
C25 O5 P2 121.4(2) . . ?
P2 O6 Ti1 93.79(10) . . ?
N1 P1 Ti1 49.62(9) . . ?
O1 P1 N1 117.13(14) . . ?
O1 P1 Ti1 134.29(9) . . ?
O2 P1 N1 110.53(13) . . ?
O2 P1 O1 99.99(12) . . ?
O2 P1 Ti1 125.69(9) . . ?
O3 P1 N1 102.22(13) . . ?
O3 P1 O1 112.97(12) . . ?
O3 P1 O2 114.59(12) . . ?
O3 P1 Ti1 52.64(8) . . ?
N4 P2 Ti1 48.79(9) . . ?
O4 P2 N4 116.10(13) . . ?
O4 P2 O5 100.45(12) . . ?
O4 P2 Ti1 132.61(9) . . ?
O5 P2 N4 111.28(13) . . ?
O5 P2 Ti1 126.86(9) . . ?
O6 P2 N4 102.00(13) . . ?
O6 P2 O4 113.09(12) . . ?
O6 P2 O5 114.51(12) . . ?
O6 P2 Ti1 53.23(8) . . ?
N1 Ti1 O3 67.61(9) . . ?
N1 Ti1 O6 90.76(9) . . ?
N1 Ti1 P1 34.74(7) . . ?
N1 Ti1 P2 121.92(8) . . ?
N2 Ti1 N1 94.28(11) . . ?
N2 Ti1 N4 104.79(11) . . ?
N2 Ti1 O3 161.74(10) . . ?
N2 Ti1 O6 92.67(10) . . ?
N2 Ti1 P1 129.02(8) . . ?
N2 Ti1 P2 99.67(8) . . ?
N3 Ti1 N1 105.43(11) . . ?
N3 Ti1 N2 95.28(11) . . ?
N3 Ti1 N4 93.80(11) . . ?
N3 Ti1 O3 92.01(10) . . ?
N3 Ti1 O6 161.33(10) . . ?
N3 Ti1 P1 99.27(9) . . ?
N3 Ti1 P2 128.60(9) . . ?
N4 Ti1 N1 151.55(9) . . ?
N4 Ti1 O3 91.38(9) . . ?
N4 Ti1 O6 67.80(8) . . ?
N4 Ti1 P1 122.47(8) . . ?
N4 Ti1 P2 34.82(7) . . ?
O3 Ti1 O6 85.52(7) . . ?
O3 Ti1 P1 32.89(5) . . ?
O3 Ti1 P2 88.69(6) . . ?
O6 Ti1 P1 88.69(6) . . ?
O6 Ti1 P2 32.99(5) . . ?
P1 Ti1 P2 108.09(3) . . ?

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
C1 C2 C3 C4 0.0 . . . . ?
C1 N1 P1 O1 63.2(5) . . . . ?
C1 N1 P1 O2 -50.4(5) . . . . ?
C1 N1 P1 O3 -172.8(5) . . . . ?
C1 N1 P1 Ti1 -170.4(5) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C6 C7 -179.1(8) . . . . ?
C2 C1 N1 P1 65.6(7) . . . . ?
C2 C1 N1 Ti1 -100.5(6) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C7 179.1(8) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 N1 P1 -113.3(5) . . . . ?
C6 C1 N1 Ti1 80.6(7) . . . . ?
C1A C2A C3A C4A 0.1(12) . . . . ?
C1A N1 P1 O1 50.0(8) . . . . ?
C1A N1 P1 O2 -63.6(8) . . . . ?
C1A N1 P1 O3 174.0(7) . . . . ?
C1A N1 P1 Ti1 176.4(8) . . . . ?
C2A C1A C6A C5A 3.8(11) . . . . ?
C2A C1A C6A C7A -172.2(8) . . . . ?
C2A C1A N1 P1 -102.3(8) . . . . ?
C2A C1A N1 Ti1 72.8(10) . . . . ?
C2A C3A C4A C5A 1.8(13) . . . . ?
C3A C4A C5A C6A -0.9(14) . . . . ?
C4A C5A C6A C1A -2.0(13) . . . . ?
C4A C5A C6A C7A 174.0(8) . . . . ?
C6A C1A C2A C3A -2.9(11) . . . . ?
C6A C1A N1 P1 82.2(10) . . . . ?
C6A C1A N1 Ti1 -102.7(10) . . . . ?
C8 O1 P1 N1 62.3(3) . . . . ?
C8 O1 P1 O2 -178.3(2) . . . . ?
C8 O1 P1 O3 -56.1(3) . . . . ?
C8 O1 P1 Ti1 3.4(3) . . . . ?
C9 C8 O1 P1 -137.8(3) . . . . ?
C10 O2 P1 N1 177.8(2) . . . . ?
C10 O2 P1 O1 53.8(3) . . . . ?
C10 O2 P1 O3 -67.3(3) . . . . ?
C10 O2 P1 Ti1 -127.8(2) . . . . ?
C11 C10 O2 P1 167.1(2) . . . . ?
C16 C0AA C18 C19 1.1(5) . . . . ?
C16 N4 P2 O4 48.6(3) . . . . ?
C16 N4 P2 O5 -65.5(3) . . . . ?
C16 N4 P2 O6 172.0(3) . . . . ?
C16 N4 P2 Ti1 173.5(4) . . . . ?
C0AA C16 C21 C20 3.9(5) . . . . ?
C0AA C16 C21 C22 -173.4(3) . . . . ?
C0AA C16 N4 P2 -102.0(3) . . . . ?
C0AA C16 N4 Ti1 69.0(4) . . . . ?
C0AA C18 C19 C20 0.7(6) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C19 C20 C21 C16 -2.2(5) . . . . ?
C19 C20 C21 C22 175.1(4) . . . . ?
C21 C16 C0AA C18 -3.5(5) . . . . ?
C21 C16 N4 P2 81.6(4) . . . . ?
C21 C16 N4 Ti1 -107.4(3) . . . . ?
C23 O4 P2 N4 59.5(3) . . . . ?
C23 O4 P2 O5 179.6(3) . . . . ?
C23 O4 P2 O6 -57.9(3) . . . . ?
C23 O4 P2 Ti1 2.6(3) . . . . ?
C24 C23 O4 P2 145.5(5) . . . . ?
C24A C23 O4 P2 -157.1(12) . . . . ?
C25 O5 P2 N4 176.7(2) . . . . ?
C25 O5 P2 O4 53.2(2) . . . . ?
C25 O5 P2 O6 -68.3(3) . . . . ?
C25 O5 P2 Ti1 -129.5(2) . . . . ?
C26 C25 O5 P2 164.5(2) . . . . ?
N1 C1 C2 C3 -178.9(9) . . . . ?
N1 C1 C6 C5 178.9(9) . . . . ?
N1 C1 C6 C7 -0.2(7) . . . . ?
N1 C1A C2A C3A -178.6(9) . . . . ?
N1 C1A C6A C5A 179.3(10) . . . . ?
N1 C1A C6A C7A 3.2(13) . . . . ?
N4 C16 C0AA C18 -180.0(3) . . . . ?
N4 C16 C21 C20 -179.8(3) . . . . ?
N4 C16 C21 C22 2.9(5) . . . . ?
Ti1 N1 P1 O1 -126.47(12) . . . . ?
Ti1 N1 P1 O2 119.95(12) . . . . ?
Ti1 N1 P1 O3 -2.44(14) . . . . ?
Ti1 N4 P2 O4 -124.97(12) . . . . ?
Ti1 N4 P2 O5 120.98(12) . . . . ?
Ti1 N4 P2 O6 -1.56(14) . . . . ?
Ti1 O3 P1 N1 2.34(13) . . . . ?
Ti1 O3 P1 O1 129.10(11) . . . . ?
Ti1 O3 P1 O2 -117.25(11) . . . . ?
Ti1 O6 P2 N4 1.47(13) . . . . ?
Ti1 O6 P2 O4 126.88(11) . . . . ?
Ti1 O6 P2 O5 -118.84(11) . . . . ?

_platon_squeeze_details          'TITL shelx I 41/a R = 0.07'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.750 0.103 174 43 ' '
2 0.000 0.250 0.353 174 43 ' '
3 0.000 0.750 0.647 174 43 ' '
4 0.000 0.250 0.897 174 43 ' '
5 0.500 0.250 0.147 174 43 ' '
6 0.500 0.250 0.603 174 43 ' '
7 0.500 0.750 0.397 174 43 ' '
8 0.500 0.750 0.853 174 43 ' '

_olex2_exptl_crystal_mounting_method cryo-loop
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5060(12)
2 0.4940(12)

