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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_277
_database_code_depnum_ccdc_archive 'CCDC 1970364'
loop_
_audit_author_name
_audit_author_address
'Adam R. Johnson'
;Harvey Mudd College
United States of America
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_audit_creation_date             2020-07-20
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
Adam_Johnson@hmc.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 N O3 S'
_chemical_formula_sum            'C28 H27 N O3 S'
_chemical_formula_weight         457.56
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 S O3 N H25'
_chemical_oxdiff_usercomment     'phenyl 1 FSiii057 rxt from iproh'
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'
S S 0.1246 0.1234 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.1955(3)
_cell_length_b                   15.8730(5)
_cell_length_c                   16.3458(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.775(3)
_cell_angle_gamma                90
_cell_volume                     2383.03(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16528
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1390
_cell_measurement_theta_min      1.8710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.55a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 3 0.0822
0 3 5 0.0697
0 -3 -5 0.0697
0 -1 0 0.1037
-3 0 5 0.1844
3 0 -5 0.1329
-5 -3 2 0.1983
-2 -1 -1 0.1796
2 0 1 0.1709
0 1 -1 0.0615
0 -1 1 0.1001

_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.139
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 5.0000 3.0000 0.0083 -0.0839 -0.2443
-0.0000 3.0000 5.0000 0.0513 -0.1783 -0.1752
0.0000 -3.0000 -5.0000 -0.0513 0.1783 0.1752
0.0000 -1.0000 0.0000 0.0070 -0.0072 0.0435
-3.0000 0.0000 5.0000 0.2838 -0.1071 -0.0635
3.0000 -0.0000 -5.0000 -0.2838 0.1071 0.0635
-5.0000 -3.0000 2.0000 0.4024 0.0532 0.0813
-2.0000 -1.0000 -1.0000 0.1335 0.0947 0.0399
2.0000 -0.0000 1.0000 -0.1265 -0.1020 0.0036
-0.0000 1.0000 -1.0000 -0.0215 0.0472 -0.0346
0.0000 -1.0000 1.0000 0.0215 -0.0472 0.0346

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72070
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.856
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hy-Pix Bantam HPC detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50  180.00    --   20.00  54.00 -18.04  368
  2  ω    -74.00 110.00   0.50  180.00    --   20.00  54.00  65.02  368
  3  ω    -74.00 110.00   0.50  180.00    --   20.00  54.00  65.02  368
  4  ω    -74.00 110.00   0.50  180.00    --   20.00  54.00 122.62  368
  5  ω    -74.00 110.00   0.50  180.00    --   20.00  54.00 122.62  368
  6  ω    -74.00 110.00   0.50  180.00    --   20.00  54.00 162.31  368
  7  ω    -74.00 110.00   0.50  180.00    --   20.00  54.00 -98.09  368
  8  ω    -74.00 110.00   0.50  180.00    --   20.00  54.00  39.60  368
  9  ω    -74.00 105.50   0.50  180.00    --   20.00  54.00 107.21  359
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0704790000
_diffrn_orient_matrix_UB_12      -0.0070219000
_diffrn_orient_matrix_UB_13      0.0144747000
_diffrn_orient_matrix_UB_21      -0.0309783000
_diffrn_orient_matrix_UB_22      0.0072167000
_diffrn_orient_matrix_UB_23      -0.0399969000
_diffrn_orient_matrix_UB_31      0.0062783000
_diffrn_orient_matrix_UB_32      -0.0435089000
_diffrn_orient_matrix_UB_33      -0.0089272000
_diffrn_oxdiff_digest_frames     
;
018d20d9951095baa11f3bc85da3930e1003303910c
;
_diffrn_oxdiff_digest_hkl        
;
01e18a45d72169cfa0cbd8ab1a6eeffafefe79
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                9831
_reflns_number_total             14398
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 3335 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         14398
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.016
_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)+(0.0441P)²+0.3463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 N1(H1A)
2.b Ternary CH refined with riding coordinates:
 C2(H2), C30(H30)
2.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C31(H31A,H31B)
2.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C26(H26), C27(H27), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C54(H54), C55(H55)
2.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C56(H56A,H56B,H56C)
2.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.19408(8) 0.38611(5) 0.68330(5) 0.03738(18) Uani 1 1 d . . . . .
O1 O -0.2786(2) 0.39142(14) 0.73277(14) 0.0456(5) Uani 1 1 d . . . . .
H1 H -0.324418 0.394732 0.774466 0.068 Uiso 1 1 calc GR . . . .
O2 O 0.2291(2) 0.29829(15) 0.69053(14) 0.0483(6) Uani 1 1 d . . . . .
O3 O 0.2948(3) 0.44461(17) 0.72246(15) 0.0552(7) Uani 1 1 d . . . . .
N1 N 0.0316(3) 0.39830(16) 0.71433(16) 0.0390(6) Uani 1 1 d . . . . .
H1A H 0.021880 0.449090 0.731534 0.047 Uiso 1 1 d R . . . .
C1 C -0.1930(3) 0.31553(19) 0.73518(18) 0.0358(7) Uani 1 1 d . . . . .
C2 C -0.0383(3) 0.3398(2) 0.77091(18) 0.0353(6) Uani 1 1 d . . . . .
H2 H 0.020761 0.288493 0.775711 0.042 Uiso 1 1 calc R . . . .
C3 C -0.0497(4) 0.3778(2) 0.85661(19) 0.0440(8) Uani 1 1 d . . . . .
H3A H -0.070172 0.437435 0.849778 0.053 Uiso 1 1 calc R . . . .
H3B H -0.133973 0.352815 0.880615 0.053 Uiso 1 1 calc R . . . .
C4 C 0.0774(4) 0.36960(18) 0.91853(18) 0.0368(7) Uani 1 1 d . . . . .
C5 C 0.0559(4) 0.3963(2) 0.9981(2) 0.0537(9) Uani 1 1 d . . . . .
H5 H -0.034544 0.417411 1.010919 0.064 Uiso 1 1 calc R . . . .
C6 C 0.1660(5) 0.3920(3) 1.0585(2) 0.0665(11) Uani 1 1 d . . . . .
H6 H 0.148694 0.409820 1.111366 0.080 Uiso 1 1 calc R . . . .
C7 C 0.3007(5) 0.3618(2) 1.0409(2) 0.0586(11) Uani 1 1 d . . . . .
H7 H 0.375184 0.359433 1.081477 0.070 Uiso 1 1 calc R . . . .
C8 C 0.3243(4) 0.3350(2) 0.9631(2) 0.0502(9) Uani 1 1 d . . . . .
H8 H 0.415479 0.314715 0.950619 0.060 Uiso 1 1 calc R . . . .
C9 C 0.2133(4) 0.3380(2) 0.9027(2) 0.0427(7) Uani 1 1 d . . . . .
H9 H 0.230640 0.318328 0.850443 0.051 Uiso 1 1 calc R . . . .
C10 C -0.2633(4) 0.2472(2) 0.78692(18) 0.0389(7) Uani 1 1 d . . . . .
C11 C -0.4125(4) 0.2445(2) 0.7927(2) 0.0517(9) Uani 1 1 d . . . . .
H11 H -0.470221 0.286617 0.768546 0.062 Uiso 1 1 calc R . . . .
C12 C -0.4769(5) 0.1791(3) 0.8346(3) 0.0671(12) Uani 1 1 d . . . . .
H12 H -0.577594 0.177784 0.837856 0.081 Uiso 1 1 calc R . . . .
C13 C -0.3942(6) 0.1168(3) 0.8710(2) 0.0704(13) Uani 1 1 d . . . . .
H13 H -0.438344 0.073615 0.899187 0.084 Uiso 1 1 calc R . . . .
C14 C -0.2464(5) 0.1181(3) 0.8657(2) 0.0670(11) Uani 1 1 d . . . . .
H14 H -0.189788 0.075663 0.890295 0.080 Uiso 1 1 calc R . . . .
C15 C -0.1806(4) 0.1827(2) 0.8237(2) 0.0526(9) Uani 1 1 d . . . . .
H15 H -0.080028 0.183019 0.820095 0.063 Uiso 1 1 calc R . . . .
C16 C -0.1911(3) 0.2814(2) 0.64748(19) 0.0382(7) Uani 1 1 d . . . . .
C17 C -0.2892(4) 0.3093(3) 0.5863(2) 0.0568(10) Uani 1 1 d . . . . .
H17 H -0.354683 0.351990 0.597396 0.068 Uiso 1 1 calc R . . . .
C18 C -0.2902(6) 0.2738(3) 0.5079(3) 0.0760(14) Uani 1 1 d . . . . .
H18 H -0.356687 0.292989 0.467436 0.091 Uiso 1 1 calc R . . . .
C19 C -0.1949(6) 0.2113(3) 0.4900(3) 0.0762(13) Uani 1 1 d . . . . .
H19 H -0.195371 0.188662 0.437479 0.091 Uiso 1 1 calc R . . . .
C20 C -0.0980(5) 0.1821(3) 0.5503(2) 0.0671(12) Uani 1 1 d . . . . .
H20 H -0.033960 0.138793 0.538796 0.081 Uiso 1 1 calc R . . . .
C21 C -0.0956(4) 0.2171(2) 0.6282(2) 0.0513(9) Uani 1 1 d . . . . .
H21 H -0.028963 0.197161 0.668269 0.062 Uiso 1 1 calc R . . . .
C22 C 0.1814(4) 0.4155(2) 0.57889(19) 0.0401(7) Uani 1 1 d . . . . .
C23 C 0.0683(4) 0.3899(3) 0.5276(2) 0.0558(9) Uani 1 1 d . . . . .
H23 H -0.007726 0.358916 0.548040 0.067 Uiso 1 1 calc R . . . .
C24 C 0.0667(5) 0.4099(3) 0.4453(2) 0.0607(10) Uani 1 1 d . . . . .
H24 H -0.011146 0.391928 0.411247 0.073 Uiso 1 1 calc R . . . .
C25 C 0.1756(5) 0.4551(3) 0.4125(2) 0.0606(10) Uani 1 1 d . . . . .
C26 C 0.2892(6) 0.4794(4) 0.4648(3) 0.0925(18) Uani 1 1 d . . . . .
H26 H 0.365819 0.509472 0.443961 0.111 Uiso 1 1 calc R . . . .
C27 C 0.2936(5) 0.4607(3) 0.5472(3) 0.0756(13) Uani 1 1 d . . . . .
H27 H 0.371667 0.478399 0.581186 0.091 Uiso 1 1 calc R . . . .
C28 C 0.1731(6) 0.4758(4) 0.3224(3) 0.0927(17) Uani 1 1 d . . . . .
H28A H 0.183543 0.424886 0.291448 0.139 Uiso 1 1 calc GR . . . .
H28B H 0.251810 0.513360 0.311892 0.139 Uiso 1 1 calc GR . . . .
H28C H 0.082218 0.502250 0.306369 0.139 Uiso 1 1 calc GR . . . .
S2 S 0.85382(8) 0.62959(5) 0.71236(5) 0.03947(19) Uani 1 1 d . . . . .
O4 O 0.5240(2) 0.48712(12) 0.83488(13) 0.0363(5) Uani 1 1 d . . . . .
H4 H 0.452036 0.486139 0.803256 0.054 Uiso 1 1 calc GR . . . .
O5 O 0.9825(3) 0.57799(15) 0.71762(16) 0.0511(6) Uani 1 1 d . . . . .
O6 O 0.8614(3) 0.71579(14) 0.73781(15) 0.0500(6) Uani 1 1 d . . . . .
N2 N 0.7374(3) 0.58289(18) 0.76794(16) 0.0370(6) Uani 1 1 d . . . . .
H2A H 0.731(4) 0.533(2) 0.756(2) 0.045(11) Uiso 1 1 d . . . . .
C29 C 0.5463(3) 0.57103(17) 0.86515(17) 0.0310(6) Uani 1 1 d . . . . .
C30 C 0.6056(3) 0.6254(2) 0.79457(17) 0.0332(6) Uani 1 1 d . . . . .
H30 H 0.634679 0.680236 0.817519 0.040 Uiso 1 1 calc R . . . .
C31 C 0.4876(3) 0.6410(2) 0.72464(18) 0.0388(7) Uani 1 1 d . . . . .
H31A H 0.532559 0.635470 0.672435 0.047 Uiso 1 1 calc R . . . .
H31B H 0.413722 0.597614 0.727180 0.047 Uiso 1 1 calc R . . . .
C32 C 0.4143(4) 0.7263(2) 0.72772(18) 0.0390(7) Uani 1 1 d . . . . .
C33 C 0.2639(4) 0.7329(2) 0.7302(2) 0.0469(8) Uani 1 1 d . . . . .
H33 H 0.207712 0.684238 0.731316 0.056 Uiso 1 1 calc R . . . .
C34 C 0.1966(4) 0.8108(3) 0.7312(2) 0.0556(9) Uani 1 1 d . . . . .
H34 H 0.095850 0.814040 0.733092 0.067 Uiso 1 1 calc R . . . .
C35 C 0.2771(5) 0.8830(3) 0.7294(2) 0.0639(11) Uani 1 1 d . . . . .
H35 H 0.231253 0.935240 0.729262 0.077 Uiso 1 1 calc R . . . .
C36 C 0.4258(5) 0.8781(3) 0.7277(3) 0.0639(10) Uani 1 1 d . . . . .
H36 H 0.480902 0.927227 0.727451 0.077 Uiso 1 1 calc R . . . .
C37 C 0.4949(4) 0.8001(2) 0.7265(2) 0.0521(9) Uani 1 1 d . . . . .
H37 H 0.595776 0.797522 0.724882 0.063 Uiso 1 1 calc R . . . .
C38 C 0.4065(3) 0.61239(17) 0.89376(16) 0.0309(6) Uani 1 1 d . . . . .
C39 C 0.2724(4) 0.5723(2) 0.8881(2) 0.0413(7) Uani 1 1 d . . . . .
H39 H 0.265896 0.516831 0.869825 0.050 Uiso 1 1 calc R . . . .
C40 C 0.1478(4) 0.6147(2) 0.9096(2) 0.0499(9) Uani 1 1 d . . . . .
H40 H 0.058052 0.587627 0.904732 0.060 Uiso 1 1 calc R . . . .
C41 C 0.1555(4) 0.6962(2) 0.9381(2) 0.0515(9) Uani 1 1 d . . . . .
H41 H 0.071282 0.724405 0.951624 0.062 Uiso 1 1 calc R . . . .
C42 C 0.2877(4) 0.7355(2) 0.9464(2) 0.0480(8) Uani 1 1 d . . . . .
H42 H 0.293937 0.790185 0.966587 0.058 Uiso 1 1 calc R . . . .
C43 C 0.4124(4) 0.69380(19) 0.92467(19) 0.0407(7) Uani 1 1 d . . . . .
H43 H 0.501900 0.720924 0.930928 0.049 Uiso 1 1 calc R . . . .
C44 C 0.6527(3) 0.56216(18) 0.94035(17) 0.0330(6) Uani 1 1 d . . . . .
C45 C 0.7559(3) 0.6226(2) 0.96307(19) 0.0415(7) Uani 1 1 d . . . . .
H45 H 0.772349 0.667595 0.928218 0.050 Uiso 1 1 calc R . . . .
C46 C 0.8350(4) 0.6165(2) 1.0378(2) 0.0497(8) Uani 1 1 d . . . . .
H46 H 0.903332 0.657654 1.052553 0.060 Uiso 1 1 calc R . . . .
C47 C 0.8129(4) 0.5501(2) 1.0899(2) 0.0502(9) Uani 1 1 d . . . . .
H47 H 0.865150 0.546544 1.139975 0.060 Uiso 1 1 calc R . . . .
C48 C 0.7123(4) 0.4888(2) 1.0670(2) 0.0516(9) Uani 1 1 d . . . . .
H48 H 0.697638 0.443267 1.101438 0.062 Uiso 1 1 calc R . . . .
C49 C 0.6333(4) 0.4950(2) 0.9929(2) 0.0422(7) Uani 1 1 d . . . . .
H49 H 0.565894 0.453332 0.978208 0.051 Uiso 1 1 calc R . . . .
C50 C 0.7882(4) 0.6267(2) 0.60867(19) 0.0419(7) Uani 1 1 d . . . . .
C51 C 0.7737(5) 0.5498(2) 0.5700(2) 0.0601(11) Uani 1 1 d . . . . .
H51 H 0.802111 0.500746 0.597369 0.072 Uiso 1 1 calc R . . . .
C52 C 0.7166(6) 0.5460(3) 0.4901(3) 0.0688(12) Uani 1 1 d . . . . .
H52 H 0.707140 0.493994 0.464159 0.083 Uiso 1 1 calc R . . . .
C53 C 0.6734(5) 0.6185(3) 0.4483(2) 0.0633(11) Uani 1 1 d . . . . .
C54 C 0.6908(5) 0.6948(3) 0.4887(2) 0.0625(11) Uani 1 1 d . . . . .
H54 H 0.663761 0.744182 0.461284 0.075 Uiso 1 1 calc R . . . .
C55 C 0.7469(4) 0.6998(2) 0.5682(2) 0.0517(9) Uani 1 1 d . . . . .
H55 H 0.756794 0.751701 0.594206 0.062 Uiso 1 1 calc R . . . .
C56 C 0.6100(7) 0.6152(4) 0.3615(3) 0.0982(18) Uani 1 1 d . . . . .
H56A H 0.517650 0.643489 0.358379 0.147 Uiso 1 1 calc GR . . . .
H56B H 0.596969 0.557504 0.345052 0.147 Uiso 1 1 calc GR . . . .
H56C H 0.675135 0.642471 0.325702 0.147 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
S1 O2 1.434(2) . ?
S1 O3 1.439(2) . ?
S1 N1 1.613(3) . ?
S1 C22 1.768(3) . ?
O1 H1 0.8200 . ?
O1 C1 1.438(4) . ?
N1 H1A 0.8599 . ?
N1 C2 1.479(4) . ?
C1 C2 1.560(4) . ?
C1 C10 1.538(4) . ?
C1 C16 1.534(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.534(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.514(4) . ?
C4 C5 1.391(4) . ?
C4 C9 1.383(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(5) . ?
C10 C15 1.393(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(5) . ?
C16 C21 1.392(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.400(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.364(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(5) . ?
C22 C27 1.377(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.363(6) . ?
C25 C26 1.373(6) . ?
C25 C28 1.509(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(6) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
S2 O5 1.438(2) . ?
S2 O6 1.431(2) . ?
S2 N2 1.617(3) . ?
S2 C50 1.772(3) . ?
O4 H4 0.8200 . ?
O4 C29 1.432(3) . ?
N2 H2A 0.81(4) . ?
N2 C30 1.472(4) . ?
C29 C30 1.560(4) . ?
C29 C38 1.537(4) . ?
C29 C44 1.540(4) . ?
C30 H30 0.9800 . ?
C30 C31 1.557(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.514(5) . ?
C32 C33 1.390(5) . ?
C32 C37 1.388(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.365(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.392(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.387(4) . ?
C38 C43 1.388(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.389(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.368(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(4) . ?
C44 C49 1.386(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.395(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.376(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.382(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.385(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.377(5) . ?
C50 C55 1.381(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.384(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.387(6) . ?
C53 C54 1.385(6) . ?
C53 C56 1.509(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.377(5) . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 116.95(16) . . ?
O2 S1 N1 107.37(14) . . ?
O2 S1 C22 109.90(14) . . ?
O3 S1 N1 111.63(14) . . ?
O3 S1 C22 105.66(15) . . ?
N1 S1 C22 104.66(15) . . ?
C1 O1 H1 109.5 . . ?
S1 N1 H1A 109.1 . . ?
C2 N1 S1 124.0(2) . . ?
C2 N1 H1A 109.2 . . ?
O1 C1 C2 106.9(2) . . ?
O1 C1 C10 111.2(2) . . ?
O1 C1 C16 107.6(2) . . ?
C10 C1 C2 111.6(2) . . ?
C16 C1 C2 112.7(2) . . ?
C16 C1 C10 106.8(2) . . ?
N1 C2 C1 109.7(2) . . ?
N1 C2 H2 108.4 . . ?
N1 C2 C3 112.1(3) . . ?
C1 C2 H2 108.4 . . ?
C3 C2 C1 109.7(2) . . ?
C3 C2 H2 108.4 . . ?
C2 C3 H3A 107.5 . . ?
C2 C3 H3B 107.5 . . ?
H3A C3 H3B 107.0 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3A 107.5 . . ?
C4 C3 H3B 107.5 . . ?
C5 C4 C3 117.3(3) . . ?
C9 C4 C3 125.6(3) . . ?
C9 C4 C5 117.1(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 121.3(3) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C1 120.4(3) . . ?
C11 C10 C15 118.1(3) . . ?
C15 C10 C1 121.3(3) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 120.9(4) . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C1 121.6(3) . . ?
C17 C16 C21 117.8(3) . . ?
C21 C16 C1 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.2(4) . . ?
C20 C21 H21 119.4 . . ?
C23 C22 S1 121.8(3) . . ?
C23 C22 C27 119.1(3) . . ?
C27 C22 S1 119.0(3) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.1(4) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 117.0(4) . . ?
C24 C25 C28 121.5(4) . . ?
C26 C25 C28 121.5(4) . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.3(4) . . ?
C27 C26 H26 118.9 . . ?
C22 C27 H27 120.2 . . ?
C26 C27 C22 119.5(4) . . ?
C26 C27 H27 120.2 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 S2 N2 105.68(15) . . ?
O5 S2 C50 106.47(16) . . ?
O6 S2 O5 119.94(15) . . ?
O6 S2 N2 107.41(15) . . ?
O6 S2 C50 108.22(16) . . ?
N2 S2 C50 108.74(15) . . ?
C29 O4 H4 109.5 . . ?
S2 N2 H2A 111(3) . . ?
C30 N2 S2 122.2(2) . . ?
C30 N2 H2A 117(3) . . ?
O4 C29 C30 107.9(2) . . ?
O4 C29 C38 113.2(2) . . ?
O4 C29 C44 105.4(2) . . ?
C38 C29 C30 108.4(2) . . ?
C38 C29 C44 107.8(2) . . ?
C44 C29 C30 114.2(2) . . ?
N2 C30 C29 106.7(2) . . ?
N2 C30 H30 107.9 . . ?
N2 C30 C31 114.2(2) . . ?
C29 C30 H30 107.9 . . ?
C31 C30 C29 112.0(2) . . ?
C31 C30 H30 107.9 . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C30 114.4(3) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C33 C32 C31 120.9(3) . . ?
C37 C32 C31 121.1(3) . . ?
C37 C32 C33 118.0(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(4) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(4) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 120.4(3) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C29 122.5(3) . . ?
C39 C38 C43 118.1(3) . . ?
C43 C38 C29 119.4(3) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.3 . . ?
C42 C43 C38 121.3(3) . . ?
C42 C43 H43 119.3 . . ?
C45 C44 C29 123.4(3) . . ?
C49 C44 C29 118.0(3) . . ?
C49 C44 C45 118.2(3) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.2(3) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(3) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 119.4 . . ?
C48 C49 C44 121.2(3) . . ?
C48 C49 H49 119.4 . . ?
C51 C50 S2 118.9(3) . . ?
C51 C50 C55 120.4(3) . . ?
C55 C50 S2 120.7(3) . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.0(4) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 C56 121.6(4) . . ?
C54 C53 C52 117.8(4) . . ?
C54 C53 C56 120.6(4) . . ?
C53 C54 H54 119.0 . . ?
C55 C54 C53 121.9(3) . . ?
C55 C54 H54 119.0 . . ?
C50 C55 H55 120.4 . . ?
C54 C55 C50 119.1(3) . . ?
C54 C55 H55 120.4 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
S1 N1 C2 C1 -130.4(2) . . . . ?
S1 N1 C2 C3 107.5(3) . . . . ?
S1 C22 C23 C24 -176.1(3) . . . . ?
S1 C22 C27 C26 175.9(4) . . . . ?
O1 C1 C2 N1 -64.5(3) . . . . ?
O1 C1 C2 C3 59.0(3) . . . . ?
O1 C1 C10 C11 29.6(4) . . . . ?
O1 C1 C10 C15 -155.5(3) . . . . ?
O1 C1 C16 C17 -15.6(4) . . . . ?
O1 C1 C16 C21 168.4(3) . . . . ?
O2 S1 N1 C2 23.6(3) . . . . ?
O2 S1 C22 C23 71.2(3) . . . . ?
O2 S1 C22 C27 -104.2(3) . . . . ?
O3 S1 N1 C2 -105.8(3) . . . . ?
O3 S1 C22 C23 -161.7(3) . . . . ?
O3 S1 C22 C27 22.8(4) . . . . ?
N1 S1 C22 C23 -43.8(3) . . . . ?
N1 S1 C22 C27 140.8(3) . . . . ?
N1 C2 C3 C4 -85.9(4) . . . . ?
C1 C2 C3 C4 152.0(3) . . . . ?
C1 C10 C11 C12 175.3(3) . . . . ?
C1 C10 C15 C14 -175.6(3) . . . . ?
C1 C16 C17 C18 -176.5(3) . . . . ?
C1 C16 C21 C20 176.3(3) . . . . ?
C2 C1 C10 C11 148.9(3) . . . . ?
C2 C1 C10 C15 -36.2(4) . . . . ?
C2 C1 C16 C17 -133.2(3) . . . . ?
C2 C1 C16 C21 50.7(4) . . . . ?
C2 C3 C4 C5 -172.7(3) . . . . ?
C2 C3 C4 C9 7.5(5) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C3 C4 C9 C8 178.3(3) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C5 C4 C9 C8 -1.6(5) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C7 C8 C9 C4 1.5(5) . . . . ?
C9 C4 C5 C6 0.5(5) . . . . ?
C10 C1 C2 N1 173.6(2) . . . . ?
C10 C1 C2 C3 -62.9(3) . . . . ?
C10 C1 C16 C17 103.9(3) . . . . ?
C10 C1 C16 C21 -72.2(4) . . . . ?
C10 C11 C12 C13 0.3(6) . . . . ?
C11 C10 C15 C14 -0.6(5) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 C10 0.4(6) . . . . ?
C15 C10 C11 C12 0.2(5) . . . . ?
C16 C1 C2 N1 53.4(3) . . . . ?
C16 C1 C2 C3 176.9(3) . . . . ?
C16 C1 C10 C11 -87.5(3) . . . . ?
C16 C1 C10 C15 87.4(3) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C17 C16 C21 C20 0.1(5) . . . . ?
C17 C18 C19 C20 1.0(7) . . . . ?
C18 C19 C20 C21 -1.2(7) . . . . ?
C19 C20 C21 C16 0.7(6) . . . . ?
C21 C16 C17 C18 -0.4(5) . . . . ?
C22 S1 N1 C2 140.3(2) . . . . ?
C22 C23 C24 C25 0.0(7) . . . . ?
C23 C22 C27 C26 0.3(7) . . . . ?
C23 C24 C25 C26 0.8(7) . . . . ?
C23 C24 C25 C28 179.4(5) . . . . ?
C24 C25 C26 C27 -1.0(8) . . . . ?
C25 C26 C27 C22 0.5(9) . . . . ?
C27 C22 C23 C24 -0.6(6) . . . . ?
C28 C25 C26 C27 -179.7(5) . . . . ?
S2 N2 C30 C29 -164.4(2) . . . . ?
S2 N2 C30 C31 71.3(3) . . . . ?
S2 C50 C51 C52 177.2(4) . . . . ?
S2 C50 C55 C54 -177.4(3) . . . . ?
O4 C29 C30 N2 -55.9(3) . . . . ?
O4 C29 C30 C31 69.8(3) . . . . ?
O4 C29 C38 C39 -1.8(4) . . . . ?
O4 C29 C38 C43 179.9(2) . . . . ?
O4 C29 C44 C45 146.9(3) . . . . ?
O4 C29 C44 C49 -40.6(3) . . . . ?
O5 S2 N2 C30 164.9(2) . . . . ?
O5 S2 C50 C51 48.8(3) . . . . ?
O5 S2 C50 C55 -133.7(3) . . . . ?
O6 S2 N2 C30 35.8(3) . . . . ?
O6 S2 C50 C51 179.0(3) . . . . ?
O6 S2 C50 C55 -3.5(3) . . . . ?
N2 S2 C50 C51 -64.6(3) . . . . ?
N2 S2 C50 C55 112.9(3) . . . . ?
N2 C30 C31 C32 -138.8(3) . . . . ?
C29 C30 C31 C32 99.7(3) . . . . ?
C29 C38 C39 C40 -175.6(3) . . . . ?
C29 C38 C43 C42 175.9(3) . . . . ?
C29 C44 C45 C46 171.0(3) . . . . ?
C29 C44 C49 C48 -171.6(3) . . . . ?
C30 C29 C38 C39 118.0(3) . . . . ?
C30 C29 C38 C43 -60.3(3) . . . . ?
C30 C29 C44 C45 28.6(4) . . . . ?
C30 C29 C44 C49 -158.9(3) . . . . ?
C30 C31 C32 C33 -124.0(3) . . . . ?
C30 C31 C32 C37 57.3(4) . . . . ?
C31 C32 C33 C34 -178.5(3) . . . . ?
C31 C32 C37 C36 178.7(4) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C33 C32 C37 C36 -0.1(5) . . . . ?
C33 C34 C35 C36 -0.9(6) . . . . ?
C34 C35 C36 C37 1.1(6) . . . . ?
C35 C36 C37 C32 -0.6(6) . . . . ?
C37 C32 C33 C34 0.3(5) . . . . ?
C38 C29 C30 N2 -178.9(2) . . . . ?
C38 C29 C30 C31 -53.2(3) . . . . ?
C38 C29 C44 C45 -91.9(3) . . . . ?
C38 C29 C44 C49 80.5(3) . . . . ?
C38 C39 C40 C41 -1.1(5) . . . . ?
C39 C38 C43 C42 -2.5(5) . . . . ?
C39 C40 C41 C42 -0.9(5) . . . . ?
C40 C41 C42 C43 1.2(5) . . . . ?
C41 C42 C43 C38 0.5(5) . . . . ?
C43 C38 C39 C40 2.8(5) . . . . ?
C44 C29 C30 N2 60.9(3) . . . . ?
C44 C29 C30 C31 -173.3(2) . . . . ?
C44 C29 C38 C39 -117.9(3) . . . . ?
C44 C29 C38 C43 63.8(3) . . . . ?
C44 C45 C46 C47 0.5(5) . . . . ?
C45 C44 C49 C48 1.2(5) . . . . ?
C45 C46 C47 C48 0.7(5) . . . . ?
C46 C47 C48 C49 -0.9(5) . . . . ?
C47 C48 C49 C44 0.0(5) . . . . ?
C49 C44 C45 C46 -1.4(5) . . . . ?
C50 S2 N2 C30 -81.1(3) . . . . ?
C50 C51 C52 C53 -0.1(7) . . . . ?
C51 C50 C55 C54 0.1(5) . . . . ?
C51 C52 C53 C54 0.8(7) . . . . ?
C51 C52 C53 C56 -179.6(5) . . . . ?
C52 C53 C54 C55 -1.0(6) . . . . ?
C53 C54 C55 C50 0.6(6) . . . . ?
C55 C50 C51 C52 -0.3(6) . . . . ?
C56 C53 C54 C55 179.3(4) . . . . ?

_olex2_submission_original_sample_id FSiii057
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.247
_oxdiff_exptl_absorpt_empirical_full_min 0.839
####################################################################### 
# 
# 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_V19229
_database_code_depnum_ccdc_archive 'CCDC 1970811'
loop_
_audit_author_name
_audit_author_address
'Michael Takase'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H39 F6 N4 O3 S Ta'
_chemical_formula_weight         890.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   8.8756(13)
_cell_length_b                   11.4888(11)
_cell_length_c                   34.989(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3567.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9749
_cell_measurement_theta_min      4.60
_cell_measurement_theta_max      74.44

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    6.865
_shelx_estimated_absorpt_T_min   0.197
_shelx_estimated_absorpt_T_max   0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4480
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.69
_diffrn_reflns_number            41686
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.526
_diffrn_reflns_theta_max         74.559
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7123
_reflns_number_gt                7105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_max     0.954
_reflns_Friedel_fraction_full    0.967

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0112P)²+3.9293P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2982 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.084(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7123
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0506
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.51281(2) 0.19891(2) 0.40495(2) 0.01114(6) Uani 1 1 d . . . . .
O1 O 0.3956(3) 0.2826(2) 0.36674(7) 0.0127(5) Uani 1 1 d . . . . .
C1 C 0.4405(4) 0.3888(3) 0.34922(10) 0.0109(7) Uani 1 1 d . . . . .
C11 C 0.4191(4) 0.4888(3) 0.37804(10) 0.0131(7) Uani 1 1 d . . . . .
C12 C 0.5099(5) 0.5873(3) 0.37852(10) 0.0183(7) Uani 1 1 d . . . . .
H12 H 0.589391 0.594970 0.360499 0.022 Uiso 1 1 calc R U . . .
C13 C 0.4848(5) 0.6753(3) 0.40542(12) 0.0261(9) Uani 1 1 d . . . . .
H13 H 0.547629 0.742242 0.405636 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3689(6) 0.6654(4) 0.43178(13) 0.0282(11) Uani 1 1 d . . . . .
H14 H 0.352716 0.724793 0.450205 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2772(5) 0.5685(4) 0.43102(12) 0.0235(10) Uani 1 1 d . . . . .
H15 H 0.197638 0.561616 0.449042 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2995(4) 0.4806(3) 0.40422(12) 0.0169(7) Uani 1 1 d . . . . .
H16 H 0.234053 0.415258 0.403630 0.020 Uiso 1 1 calc R U . . .
C21 C 0.3406(4) 0.4126(3) 0.31449(10) 0.0120(7) Uani 1 1 d . . . . .
C22 C 0.3560(5) 0.5156(4) 0.29350(11) 0.0166(8) Uani 1 1 d . . . . .
H22 H 0.430094 0.571059 0.300718 0.020 Uiso 1 1 calc R U . . .
C23 C 0.2641(5) 0.5373(4) 0.26226(12) 0.0200(9) Uani 1 1 d . . . . .
H23 H 0.277015 0.606703 0.247882 0.024 Uiso 1 1 calc R U . . .
C24 C 0.1535(5) 0.4581(4) 0.25191(12) 0.0215(9) Uani 1 1 d . . . . .
H24 H 0.090521 0.473160 0.230522 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1354(5) 0.3564(4) 0.27308(12) 0.0202(9) Uani 1 1 d . . . . .
H25 H 0.059334 0.302154 0.266186 0.024 Uiso 1 1 calc R U . . .
C26 C 0.2283(4) 0.3339(3) 0.30434(11) 0.0153(8) Uani 1 1 d . . . . .
H26 H 0.214942 0.264602 0.318769 0.018 Uiso 1 1 calc R U . . .
C2 C 0.6091(4) 0.3700(3) 0.33926(10) 0.0111(7) Uani 1 1 d . . . . .
H2 H 0.658534 0.446862 0.334585 0.013 Uiso 1 1 calc R U . . .
N1 N 0.6679(3) 0.3184(3) 0.37539(8) 0.0109(6) Uani 1 1 d . . . . .
S1 S 0.84482(10) 0.32635(8) 0.38313(2) 0.01226(18) Uani 1 1 d . . . . .
O2 O 0.9344(3) 0.2889(3) 0.35105(8) 0.0180(5) Uani 1 1 d . . . . .
O3 O 0.8740(3) 0.2744(2) 0.41987(8) 0.0176(6) Uani 1 1 d . . . . .
C41 C 0.8872(4) 0.4776(4) 0.38862(11) 0.0142(8) Uani 1 1 d . . . . .
C42 C 0.9402(4) 0.5429(3) 0.35798(11) 0.0149(8) Uani 1 1 d . . . . .
H42 H 0.956471 0.507615 0.333774 0.018 Uiso 1 1 calc R U . . .
C43 C 0.9690(5) 0.6607(3) 0.36335(11) 0.0182(8) Uani 1 1 d . . . . .
C47 C 1.0303(6) 0.7331(4) 0.33125(13) 0.0270(10) Uani 1 1 d . . . . .
F1 F 0.9920(4) 0.6917(2) 0.29715(7) 0.0398(6) Uani 1 1 d . . . . .
F2 F 1.1818(4) 0.7365(3) 0.33186(10) 0.0421(8) Uani 1 1 d . . . . .
F3 F 0.9844(5) 0.8436(2) 0.33344(8) 0.0475(9) Uani 1 1 d . . . . .
C44 C 0.9502(4) 0.7128(4) 0.39897(11) 0.0190(8) Uani 1 1 d . . . . .
H44 H 0.969920 0.793367 0.402353 0.023 Uiso 1 1 calc R U . . .
C45 C 0.9023(5) 0.6452(4) 0.42932(12) 0.0183(8) Uani 1 1 d . . . . .
C48 C 0.8888(5) 0.6966(4) 0.46848(11) 0.0226(8) Uani 1 1 d . . . . .
F4 F 0.9515(4) 0.8018(3) 0.47121(8) 0.0412(7) Uani 1 1 d . . . . .
F5 F 0.9560(4) 0.6311(2) 0.49490(7) 0.0371(8) Uani 1 1 d . . . . .
F6 F 0.7462(3) 0.7098(4) 0.47935(9) 0.0535(10) Uani 1 1 d . . . . .
C46 C 0.8695(5) 0.5276(4) 0.42450(11) 0.0170(8) Uani 1 1 d . . . . .
H46 H 0.835527 0.482157 0.445468 0.020 Uiso 1 1 calc R U . . .
C3 C 0.6330(4) 0.2900(4) 0.30440(10) 0.0143(7) Uani 1 1 d . . . . .
H3A H 0.731823 0.250776 0.307020 0.017 Uiso 1 1 calc R U . . .
H3B H 0.554299 0.228927 0.304580 0.017 Uiso 1 1 calc R U . . .
C31 C 0.6283(5) 0.3523(4) 0.26614(11) 0.0169(8) Uani 1 1 d . . . . .
C32 C 0.7264(5) 0.4446(4) 0.25887(13) 0.0229(9) Uani 1 1 d . . . . .
H32 H 0.797029 0.467781 0.277805 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7214(6) 0.5030(5) 0.22408(13) 0.0294(10) Uani 1 1 d . . . . .
H33 H 0.787489 0.566509 0.219501 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6200(6) 0.4687(5) 0.19597(13) 0.0314(11) Uani 1 1 d . . . . .
H34 H 0.615942 0.508896 0.172266 0.038 Uiso 1 1 calc R U . . .
C35 C 0.5251(6) 0.3755(4) 0.20281(11) 0.0285(10) Uani 1 1 d . . . . .
H35 H 0.456725 0.350853 0.183557 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5293(5) 0.3179(4) 0.23752(10) 0.0214(8) Uani 1 1 d . . . . .
H36 H 0.463509 0.254018 0.241855 0.026 Uiso 1 1 calc R U . . .
N2 N 0.3398(4) 0.0891(3) 0.40939(12) 0.0198(7) Uani 1 1 d . . . . .
C51 C 0.1849(5) 0.1291(5) 0.4061(3) 0.0547(19) Uani 1 1 d . . . . .
H51A H 0.139708 0.096846 0.382812 0.082 Uiso 1 1 calc R U . . .
H51B H 0.183276 0.214339 0.404754 0.082 Uiso 1 1 calc R U . . .
H51C H 0.127258 0.103219 0.428393 0.082 Uiso 1 1 calc R U . . .
C52 C 0.3409(5) -0.0363(4) 0.41398(14) 0.0258(10) Uani 1 1 d . . . . .
H52A H 0.283953 -0.057370 0.436958 0.039 Uiso 1 1 calc R U . . .
H52B H 0.445026 -0.063499 0.416502 0.039 Uiso 1 1 calc R U . . .
H52C H 0.294321 -0.072712 0.391575 0.039 Uiso 1 1 calc R U . . .
N3 N 0.5082(4) 0.2633(3) 0.45676(8) 0.0180(7) Uani 1 1 d . . . . .
C53 C 0.5552(5) 0.3809(4) 0.46698(11) 0.0187(9) Uani 1 1 d . . . . .
H53A H 0.471606 0.421297 0.479604 0.028 Uiso 1 1 calc R U . . .
H53B H 0.583883 0.423410 0.443823 0.028 Uiso 1 1 calc R U . . .
H53C H 0.641501 0.376984 0.484393 0.028 Uiso 1 1 calc R U . . .
C54 C 0.4502(6) 0.2028(5) 0.49060(11) 0.0315(10) Uani 1 1 d . . . . .
H54A H 0.524230 0.208012 0.511315 0.047 Uiso 1 1 calc R U . . .
H54B H 0.432059 0.120851 0.484367 0.047 Uiso 1 1 calc R U . . .
H54C H 0.355649 0.239195 0.498729 0.047 Uiso 1 1 calc R U . . .
N4 N 0.6633(4) 0.0739(3) 0.40365(12) 0.0179(7) Uani 1 1 d . . . . .
C55 C 0.7337(6) 0.0244(4) 0.43741(14) 0.0283(11) Uani 1 1 d . . . . .
H55A H 0.715596 -0.059728 0.438025 0.042 Uiso 1 1 calc R U . . .
H55B H 0.690666 0.060326 0.460342 0.042 Uiso 1 1 calc R U . . .
H55C H 0.842414 0.039199 0.436633 0.042 Uiso 1 1 calc R U . . .
C56 C 0.7267(6) 0.0275(4) 0.36858(14) 0.0247(10) Uani 1 1 d . . . . .
H56A H 0.834250 0.046353 0.367362 0.037 Uiso 1 1 calc R U . . .
H56B H 0.674881 0.062025 0.346598 0.037 Uiso 1 1 calc R U . . .
H56C H 0.713688 -0.057198 0.368105 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 O1 1.948(3) . ?
Ta1 N3 1.958(3) . ?
Ta1 N4 1.962(3) . ?
Ta1 N2 1.993(3) . ?
Ta1 N1 2.202(3) . ?
O1 C1 1.423(5) . ?
C1 C21 1.529(5) . ?
C1 C11 1.540(5) . ?
C1 C2 1.552(5) . ?
C11 C12 1.390(6) . ?
C11 C16 1.405(6) . ?
C12 C13 1.399(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.392(6) . ?
C21 C22 1.399(6) . ?
C22 C23 1.387(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C2 N1 1.490(5) . ?
C2 C3 1.542(5) . ?
C2 H2 1.0000 . ?
N1 S1 1.597(3) . ?
S1 O3 1.440(3) . ?
S1 O2 1.441(3) . ?
S1 C41 1.789(4) . ?
C41 C46 1.389(6) . ?
C41 C42 1.390(5) . ?
C42 C43 1.390(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(6) . ?
C43 C47 1.500(6) . ?
C47 F1 1.329(5) . ?
C47 F3 1.336(5) . ?
C47 F2 1.345(6) . ?
C44 C45 1.382(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(6) . ?
C45 C48 1.496(6) . ?
C48 F6 1.330(5) . ?
C48 F5 1.333(5) . ?
C48 F4 1.334(6) . ?
C46 H46 0.9500 . ?
C3 C31 1.519(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C31 C36 1.390(6) . ?
C31 C32 1.396(6) . ?
C32 C33 1.390(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N2 C52 1.449(5) . ?
N2 C51 1.455(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N3 C53 1.459(5) . ?
N3 C54 1.466(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N4 C56 1.451(6) . ?
N4 C55 1.452(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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 Ta1 N3 115.97(12) . . ?
O1 Ta1 N4 135.16(15) . . ?
N3 Ta1 N4 108.18(16) . . ?
O1 Ta1 N2 87.39(13) . . ?
N3 Ta1 N2 98.68(16) . . ?
N4 Ta1 N2 93.60(13) . . ?
O1 Ta1 N1 72.76(11) . . ?
N3 Ta1 N1 102.27(13) . . ?
N4 Ta1 N1 91.15(13) . . ?
N2 Ta1 N1 155.86(14) . . ?
C1 O1 Ta1 124.7(2) . . ?
O1 C1 C21 109.5(3) . . ?
O1 C1 C11 108.8(3) . . ?
C21 C1 C11 108.4(3) . . ?
O1 C1 C2 104.3(3) . . ?
C21 C1 C2 113.9(3) . . ?
C11 C1 C2 111.7(3) . . ?
C12 C11 C16 119.0(4) . . ?
C12 C11 C1 123.0(3) . . ?
C16 C11 C1 118.0(4) . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.9(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C26 C21 C22 119.1(3) . . ?
C26 C21 C1 120.1(3) . . ?
C22 C21 C1 120.8(3) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.2(4) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N1 C2 C3 112.7(3) . . ?
N1 C2 C1 101.7(3) . . ?
C3 C2 C1 113.2(3) . . ?
N1 C2 H2 109.7 . . ?
C3 C2 H2 109.7 . . ?
C1 C2 H2 109.7 . . ?
C2 N1 S1 117.7(2) . . ?
C2 N1 Ta1 115.3(2) . . ?
S1 N1 Ta1 124.81(17) . . ?
O3 S1 O2 118.17(17) . . ?
O3 S1 N1 107.73(17) . . ?
O2 S1 N1 113.17(16) . . ?
O3 S1 C41 105.58(18) . . ?
O2 S1 C41 104.94(18) . . ?
N1 S1 C41 106.32(18) . . ?
C46 C41 C42 120.8(4) . . ?
C46 C41 S1 118.4(3) . . ?
C42 C41 S1 120.8(3) . . ?
C43 C42 C41 118.9(4) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C42 C43 C44 121.1(4) . . ?
C42 C43 C47 120.4(4) . . ?
C44 C43 C47 118.4(4) . . ?
F1 C47 F3 108.3(4) . . ?
F1 C47 F2 106.3(4) . . ?
F3 C47 F2 106.0(4) . . ?
F1 C47 C43 112.4(4) . . ?
F3 C47 C43 111.9(4) . . ?
F2 C47 C43 111.5(4) . . ?
C45 C44 C43 118.9(4) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 121.0(4) . . ?
C44 C45 C48 120.4(4) . . ?
C46 C45 C48 118.5(4) . . ?
F6 C48 F5 107.0(4) . . ?
F6 C48 F4 105.9(4) . . ?
F5 C48 F4 106.0(3) . . ?
F6 C48 C45 112.5(4) . . ?
F5 C48 C45 112.1(4) . . ?
F4 C48 C45 112.9(4) . . ?
C41 C46 C45 119.2(4) . . ?
C41 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C31 C3 C2 114.4(3) . . ?
C31 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C31 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C36 C31 C32 118.6(4) . . ?
C36 C31 C3 121.2(4) . . ?
C32 C31 C3 120.1(4) . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.9(4) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C52 N2 C51 109.2(4) . . ?
C52 N2 Ta1 129.2(3) . . ?
C51 N2 Ta1 121.4(3) . . ?
N2 C51 H51A 109.5 . . ?
N2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 H52A 109.5 . . ?
N2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 N3 C54 109.9(3) . . ?
C53 N3 Ta1 124.8(2) . . ?
C54 N3 Ta1 125.2(3) . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 C54 H54A 109.5 . . ?
N3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 N4 C55 112.2(3) . . ?
C56 N4 Ta1 123.5(3) . . ?
C55 N4 Ta1 124.1(3) . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
Ta1 O1 C1 C21 166.5(2) . . . . ?
Ta1 O1 C1 C11 -75.1(3) . . . . ?
Ta1 O1 C1 C2 44.2(3) . . . . ?
O1 C1 C11 C12 148.9(3) . . . . ?
C21 C1 C11 C12 -92.1(4) . . . . ?
C2 C1 C11 C12 34.3(5) . . . . ?
O1 C1 C11 C16 -32.9(4) . . . . ?
C21 C1 C11 C16 86.1(4) . . . . ?
C2 C1 C11 C16 -147.5(3) . . . . ?
C16 C11 C12 C13 1.8(6) . . . . ?
C1 C11 C12 C13 180.0(4) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C14 C15 C16 C11 1.5(6) . . . . ?
C12 C11 C16 C15 -2.4(6) . . . . ?
C1 C11 C16 C15 179.3(4) . . . . ?
O1 C1 C21 C26 -1.0(5) . . . . ?
C11 C1 C21 C26 -119.6(4) . . . . ?
C2 C1 C21 C26 115.4(4) . . . . ?
O1 C1 C21 C22 176.2(3) . . . . ?
C11 C1 C21 C22 57.6(4) . . . . ?
C2 C1 C21 C22 -67.4(5) . . . . ?
C26 C21 C22 C23 -2.1(6) . . . . ?
C1 C21 C22 C23 -179.3(4) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C22 C23 C24 C25 -0.1(7) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C22 C21 C26 C25 1.6(6) . . . . ?
C1 C21 C26 C25 178.9(4) . . . . ?
C24 C25 C26 C21 -0.4(6) . . . . ?
O1 C1 C2 N1 -46.0(3) . . . . ?
C21 C1 C2 N1 -165.4(3) . . . . ?
C11 C1 C2 N1 71.4(4) . . . . ?
O1 C1 C2 C3 75.1(4) . . . . ?
C21 C1 C2 C3 -44.2(5) . . . . ?
C11 C1 C2 C3 -167.5(3) . . . . ?
C3 C2 N1 S1 79.7(4) . . . . ?
C1 C2 N1 S1 -158.9(3) . . . . ?
C3 C2 N1 Ta1 -84.6(3) . . . . ?
C1 C2 N1 Ta1 36.9(3) . . . . ?
C2 N1 S1 O3 178.3(3) . . . . ?
Ta1 N1 S1 O3 -19.1(3) . . . . ?
C2 N1 S1 O2 -49.2(3) . . . . ?
Ta1 N1 S1 O2 113.4(2) . . . . ?
C2 N1 S1 C41 65.5(3) . . . . ?
Ta1 N1 S1 C41 -131.9(2) . . . . ?
O3 S1 C41 C46 -28.8(4) . . . . ?
O2 S1 C41 C46 -154.4(3) . . . . ?
N1 S1 C41 C46 85.4(3) . . . . ?
O3 S1 C41 C42 149.5(3) . . . . ?
O2 S1 C41 C42 24.0(4) . . . . ?
N1 S1 C41 C42 -96.2(3) . . . . ?
C46 C41 C42 C43 -2.9(6) . . . . ?
S1 C41 C42 C43 178.8(3) . . . . ?
C41 C42 C43 C44 2.1(6) . . . . ?
C41 C42 C43 C47 178.3(4) . . . . ?
C42 C43 C47 F1 27.2(6) . . . . ?
C44 C43 C47 F1 -156.5(4) . . . . ?
C42 C43 C47 F3 149.3(4) . . . . ?
C44 C43 C47 F3 -34.3(6) . . . . ?
C42 C43 C47 F2 -92.0(5) . . . . ?
C44 C43 C47 F2 84.3(5) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C47 C43 C44 C45 -176.2(4) . . . . ?
C43 C44 C45 C46 -1.6(6) . . . . ?
C43 C44 C45 C48 176.7(4) . . . . ?
C44 C45 C48 F6 108.6(5) . . . . ?
C46 C45 C48 F6 -73.1(6) . . . . ?
C44 C45 C48 F5 -130.8(4) . . . . ?
C46 C45 C48 F5 47.5(5) . . . . ?
C44 C45 C48 F4 -11.2(6) . . . . ?
C46 C45 C48 F4 167.2(4) . . . . ?
C42 C41 C46 C45 1.5(6) . . . . ?
S1 C41 C46 C45 179.9(3) . . . . ?
C44 C45 C46 C41 0.8(6) . . . . ?
C48 C45 C46 C41 -177.5(4) . . . . ?
N1 C2 C3 C31 -159.2(3) . . . . ?
C1 C2 C3 C31 86.1(4) . . . . ?
C2 C3 C31 C36 -124.2(4) . . . . ?
C2 C3 C31 C32 56.9(5) . . . . ?
C36 C31 C32 C33 1.9(6) . . . . ?
C3 C31 C32 C33 -179.2(4) . . . . ?
C31 C32 C33 C34 -1.0(7) . . . . ?
C32 C33 C34 C35 -0.5(7) . . . . ?
C33 C34 C35 C36 1.0(7) . . . . ?
C34 C35 C36 C31 0.0(7) . . . . ?
C32 C31 C36 C35 -1.4(6) . . . . ?
C3 C31 C36 C35 179.7(4) . . . . ?

_refine_diff_density_max         0.494
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_V19228
_database_code_depnum_ccdc_archive 'CCDC 1970810'
loop_
_audit_author_name
_audit_author_address
'Michael Takase'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H48 F6 N4 O3 S Ti'
_chemical_formula_weight         850.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   8.1293(8)
_cell_length_b                   21.067(2)
_cell_length_c                   24.630(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4218.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9715
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      74.33

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.776
_shelx_estimated_absorpt_T_min   0.490
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6025
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.69
_diffrn_reflns_number            52021
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.760
_diffrn_reflns_theta_max         74.427
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8503
_reflns_number_gt                8079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.977

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+1.1839P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3313 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.056(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8503
_refine_ls_number_parameters     580
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.39818(5) 0.52200(2) 0.66138(2) 0.01916(11) Uani 1 1 d . . . . .
O1 O 0.3320(2) 0.55369(9) 0.59315(7) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.4361(3) 0.55950(11) 0.54708(10) 0.0187(5) Uani 1 1 d . . . . .
C11 C 0.5277(3) 0.62342(12) 0.54998(11) 0.0222(5) Uani 1 1 d . . . . .
C12 C 0.6978(4) 0.63025(13) 0.54760(11) 0.0264(6) Uani 1 1 d . . . . .
H12 H 0.765119 0.593602 0.544146 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7711(4) 0.68996(15) 0.55018(13) 0.0350(6) Uani 1 1 d . . . . .
H13 H 0.887455 0.693689 0.548192 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6751(5) 0.74393(15) 0.55565(15) 0.0401(8) Uani 1 1 d . . . . .
H14 H 0.725075 0.784649 0.557497 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5070(5) 0.73799(14) 0.55838(15) 0.0399(8) Uani 1 1 d . . . . .
H15 H 0.440589 0.774760 0.562559 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4334(4) 0.67846(14) 0.55507(13) 0.0330(6) Uani 1 1 d . . . . .
H16 H 0.316933 0.675241 0.556304 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3311(3) 0.55954(12) 0.49555(10) 0.0213(5) Uani 1 1 d . . . . .
C22 C 0.1630(3) 0.54728(14) 0.49806(11) 0.0278(6) Uani 1 1 d . . . . .
H22 H 0.112550 0.538417 0.532024 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0686(4) 0.54799(17) 0.45092(12) 0.0362(7) Uani 1 1 d . . . . .
H23 H -0.046124 0.539675 0.452954 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1404(4) 0.56075(16) 0.40091(12) 0.0355(7) Uani 1 1 d . . . . .
H24 H 0.075347 0.561276 0.368875 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3083(4) 0.57273(14) 0.39814(12) 0.0306(6) Uani 1 1 d . . . . .
H25 H 0.358842 0.581302 0.364136 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4019(4) 0.57211(12) 0.44528(11) 0.0249(5) Uani 1 1 d . . . . .
H26 H 0.516578 0.580446 0.443157 0.030 Uiso 1 1 calc R U . . .
C2 C 0.5544(3) 0.50154(11) 0.55000(9) 0.0175(5) Uani 1 1 d . . . . .
H2 H 0.657122 0.511005 0.529173 0.021 Uiso 1 1 calc R U . . .
N1 N 0.5932(3) 0.49689(10) 0.60876(7) 0.0174(4) Uani 1 1 d . . . . .
S1 S 0.76720(7) 0.47333(3) 0.62748(2) 0.01832(13) Uani 1 1 d . . . . .
O2 O 0.7737(2) 0.47593(10) 0.68608(7) 0.0256(4) Uani 1 1 d . . . . .
O3 O 0.9016(2) 0.50292(8) 0.59809(7) 0.0229(4) Uani 1 1 d . . . . .
C41 C 0.7876(3) 0.39075(12) 0.61145(10) 0.0200(5) Uani 1 1 d . . . . .
C42 C 0.9063(3) 0.37056(12) 0.57486(10) 0.0208(5) Uani 1 1 d . . . . .
H42 H 0.974751 0.400423 0.556815 0.025 Uiso 1 1 calc R U . . .
C43 C 0.9235(3) 0.30623(13) 0.56508(11) 0.0250(5) Uani 1 1 d D . . . .
C47 C 1.0565(4) 0.28452(15) 0.52664(14) 0.0373(7) Uani 1 1 d D . . . .
F1 F 1.1203(13) 0.3271(2) 0.4976(5) 0.069(4) Uani 0.56(2) 1 d D . P A 1
F2 F 1.0199(13) 0.2337(4) 0.4999(5) 0.062(3) Uani 0.56(2) 1 d D . P A 1
F3 F 1.1885(9) 0.2621(6) 0.5581(3) 0.073(3) Uani 0.56(2) 1 d D . P A 1
F1A F 1.030(2) 0.3162(7) 0.4768(4) 0.079(4) Uani 0.44(2) 1 d D . P A 2
F2A F 1.049(2) 0.2272(4) 0.5121(7) 0.089(5) Uani 0.44(2) 1 d D . P A 2
F3A F 1.1990(8) 0.3022(8) 0.5386(6) 0.081(6) Uani 0.44(2) 1 d D . P A 2
C44 C 0.8254(4) 0.26187(13) 0.59083(12) 0.0292(6) Uani 1 1 d . . . . .
H44 H 0.839031 0.217840 0.583814 0.035 Uiso 1 1 calc R U . . .
C45 C 0.7074(4) 0.28277(14) 0.62695(13) 0.0309(6) Uani 1 1 d D . . . .
C48 C 0.6016(5) 0.23509(15) 0.65668(16) 0.0468(8) Uani 1 1 d D . . . .
F4 F 0.5810(17) 0.1835(6) 0.6291(6) 0.064(4) Uani 0.52(3) 1 d D . P B 1
F5 F 0.629(4) 0.2320(13) 0.7068(4) 0.155(9) Uani 0.52(3) 1 d D . P B 1
F6 F 0.4407(16) 0.2551(8) 0.6530(13) 0.132(7) Uani 0.52(3) 1 d D . P B 1
F4A F 0.5900(15) 0.1795(6) 0.6321(6) 0.050(3) Uani 0.48(3) 1 d D . P B 2
F5A F 0.6927(11) 0.2120(4) 0.7010(3) 0.048(3) Uani 0.48(3) 1 d D . P B 2
F6A F 0.4690(19) 0.2558(9) 0.6759(7) 0.086(4) Uani 0.48(3) 1 d D . P B 2
C46 C 0.6866(3) 0.34734(13) 0.63772(12) 0.0267(6) Uani 1 1 d . . . . .
H46 H 0.604859 0.361330 0.662557 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4759(3) 0.43954(12) 0.52838(10) 0.0198(5) Uani 1 1 d . . . . .
H3A H 0.513465 0.403662 0.551187 0.024 Uiso 1 1 calc R U . . .
H3B H 0.354916 0.442632 0.532166 0.024 Uiso 1 1 calc R U . . .
C31 C 0.5170(4) 0.42516(12) 0.46948(10) 0.0226(5) Uani 1 1 d . . . . .
C32 C 0.3951(4) 0.41564(13) 0.43103(11) 0.0284(6) Uani 1 1 d . . . . .
H32 H 0.282963 0.419600 0.441293 0.034 Uiso 1 1 calc R U . . .
C33 C 0.4342(5) 0.40040(14) 0.37776(12) 0.0382(8) Uani 1 1 d . . . . .
H33 H 0.349032 0.394098 0.351913 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5979(5) 0.39435(15) 0.36211(11) 0.0416(8) Uani 1 1 d . . . . .
H34 H 0.624879 0.383468 0.325754 0.050 Uiso 1 1 calc R U . . .
C35 C 0.7212(5) 0.40431(17) 0.39999(13) 0.0401(8) Uani 1 1 d . . . . .
H35 H 0.833333 0.400709 0.389576 0.048 Uiso 1 1 calc R U . . .
C36 C 0.6806(4) 0.41960(14) 0.45329(11) 0.0301(6) Uani 1 1 d . . . . .
H36 H 0.765832 0.426354 0.479057 0.036 Uiso 1 1 calc R U . . .
N2 N 0.1473(3) 0.55665(12) 0.68177(10) 0.0257(5) Uani 1 1 d D . . . .
H2N H 0.084(4) 0.5355(15) 0.6577(12) 0.031 Uiso 1 1 d D U . . .
C51 C 0.1227(4) 0.62462(16) 0.67142(17) 0.0449(8) Uani 1 1 d . . . . .
H51A H 0.008638 0.636102 0.679795 0.067 Uiso 1 1 calc R U . . .
H51B H 0.145567 0.633794 0.633155 0.067 Uiso 1 1 calc R U . . .
H51C H 0.197360 0.649333 0.694415 0.067 Uiso 1 1 calc R U . . .
C52 C 0.0947(4) 0.54016(19) 0.73758(11) 0.0406(8) Uani 1 1 d . . . . .
H52A H 0.166887 0.561257 0.763845 0.061 Uiso 1 1 calc R U . . .
H52B H 0.101303 0.494083 0.742586 0.061 Uiso 1 1 calc R U . . .
H52C H -0.018923 0.554230 0.743241 0.061 Uiso 1 1 calc R U . . .
N3 N 0.3408(3) 0.43955(12) 0.68726(9) 0.0245(5) Uani 1 1 d . . . . .
C53 C 0.3762(4) 0.40566(16) 0.73754(12) 0.0345(7) Uani 1 1 d . . . . .
H53A H 0.280196 0.407732 0.761544 0.052 Uiso 1 1 calc R U . . .
H53B H 0.470873 0.425282 0.755571 0.052 Uiso 1 1 calc R U . . .
H53C H 0.401313 0.361194 0.729307 0.052 Uiso 1 1 calc R U . . .
C54 C 0.2244(4) 0.40567(14) 0.65390(12) 0.0302(6) Uani 1 1 d . . . . .
H54A H 0.269825 0.364102 0.644217 0.045 Uiso 1 1 calc R U . . .
H54B H 0.202645 0.430033 0.620768 0.045 Uiso 1 1 calc R U . . .
H54C H 0.121497 0.399858 0.674043 0.045 Uiso 1 1 calc R U . . .
N4 N 0.5062(3) 0.57494(13) 0.71124(10) 0.0292(5) Uani 1 1 d . . . . .
C55 C 0.5366(4) 0.55875(18) 0.76811(12) 0.0398(7) Uani 1 1 d . . . . .
H55A H 0.651834 0.546202 0.772638 0.060 Uiso 1 1 calc R U . . .
H55B H 0.464908 0.523484 0.778779 0.060 Uiso 1 1 calc R U . . .
H55C H 0.513300 0.595715 0.791009 0.060 Uiso 1 1 calc R U . . .
C56 C 0.5911(5) 0.63211(17) 0.69537(13) 0.0418(8) Uani 1 1 d . . . . .
H56A H 0.549429 0.667963 0.716677 0.063 Uiso 1 1 calc R U . . .
H56B H 0.572247 0.640165 0.656680 0.063 Uiso 1 1 calc R U . . .
H56C H 0.709231 0.627064 0.701979 0.063 Uiso 1 1 calc R U . . .
C1T C 0.0198(5) 0.79892(17) 0.71267(15) 0.0429(8) Uani 1 1 d . . . . .
C2T C 0.0188(5) 0.77984(16) 0.65919(15) 0.0433(7) Uani 1 1 d . . . . .
H2T H -0.051669 0.746033 0.648645 0.052 Uiso 1 1 calc R U . . .
C3T C 0.1168(6) 0.80823(19) 0.62044(17) 0.0524(9) Uani 1 1 d . . . . .
H3T H 0.118306 0.792613 0.584264 0.063 Uiso 1 1 calc R U . . .
C4T C 0.2132(5) 0.8600(2) 0.6350(2) 0.0575(11) Uani 1 1 d . . . . .
H4T H 0.283172 0.879533 0.609019 0.069 Uiso 1 1 calc R U . . .
C5T C 0.2068(5) 0.8826(2) 0.6870(2) 0.0587(11) Uani 1 1 d . . . . .
H5T H 0.267483 0.919507 0.696419 0.070 Uiso 1 1 calc R U . . .
C6T C 0.1118(5) 0.85189(19) 0.72638(16) 0.0498(9) Uani 1 1 d . . . . .
H6T H 0.110386 0.867393 0.762596 0.060 Uiso 1 1 calc R U . . .
C7T C -0.0817(7) 0.7638(2) 0.75394(18) 0.0641(12) Uani 1 1 d . . . . .
H7T1 H -0.075566 0.785768 0.788934 0.096 Uiso 1 1 calc R U . . .
H7T2 H -0.039321 0.720477 0.757952 0.096 Uiso 1 1 calc R U . . .
H7T3 H -0.196483 0.762148 0.741809 0.096 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N4 1.877(2) . ?
Ti1 O1 1.8866(18) . ?
Ti1 N3 1.908(2) . ?
Ti1 N1 2.115(2) . ?
Ti1 N2 2.224(2) . ?
O1 C1 1.421(3) . ?
C1 C21 1.529(3) . ?
C1 C11 1.541(3) . ?
C1 C2 1.556(3) . ?
C11 C12 1.392(4) . ?
C11 C16 1.396(4) . ?
C12 C13 1.393(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.391(4) . ?
C21 C22 1.393(4) . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C2 N1 1.484(3) . ?
C2 C3 1.548(3) . ?
C2 H2 1.0000 . ?
N1 S1 1.568(2) . ?
S1 O2 1.4454(18) . ?
S1 O3 1.4511(19) . ?
S1 C41 1.792(3) . ?
C41 C42 1.387(4) . ?
C41 C46 1.389(4) . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(4) . ?
C43 C47 1.508(4) . ?
C47 F3A 1.252(7) . ?
C47 F1 1.258(6) . ?
C47 F2A 1.261(10) . ?
C47 F2 1.291(7) . ?
C47 F3 1.405(6) . ?
C47 F1A 1.415(7) . ?
C44 C45 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(4) . ?
C45 C48 1.511(4) . ?
C48 F5 1.255(10) . ?
C48 F6A 1.256(11) . ?
C48 F4 1.293(10) . ?
C48 F4A 1.323(10) . ?
C48 F6 1.378(13) . ?
C48 F5A 1.405(8) . ?
C46 H46 0.9500 . ?
C3 C31 1.519(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C31 C32 1.385(4) . ?
C31 C36 1.393(4) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N2 C51 1.468(4) . ?
N2 C52 1.481(4) . ?
N2 H2N 0.90(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N3 C54 1.442(4) . ?
N3 C53 1.458(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N4 C56 1.442(4) . ?
N4 C55 1.463(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C1T C2T 1.377(5) . ?
C1T C6T 1.385(6) . ?
C1T C7T 1.504(6) . ?
C2T C3T 1.380(6) . ?
C2T H2T 0.9500 . ?
C3T C4T 1.390(6) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.366(7) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.399(6) . ?
C5T H5T 0.9500 . ?
C6T H6T 0.9500 . ?
C7T H7T1 0.9800 . ?
C7T H7T2 0.9800 . ?
C7T H7T3 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
N4 Ti1 O1 120.39(10) . . ?
N4 Ti1 N3 115.90(11) . . ?
O1 Ti1 N3 123.36(9) . . ?
N4 Ti1 N1 101.47(9) . . ?
O1 Ti1 N1 75.91(8) . . ?
N3 Ti1 N1 99.22(9) . . ?
N4 Ti1 N2 94.95(10) . . ?
O1 Ti1 N2 79.82(8) . . ?
N3 Ti1 N2 89.95(10) . . ?
N1 Ti1 N2 155.24(9) . . ?
C1 O1 Ti1 124.88(15) . . ?
O1 C1 C21 109.31(19) . . ?
O1 C1 C11 109.05(19) . . ?
C21 C1 C11 107.9(2) . . ?
O1 C1 C2 105.29(19) . . ?
C21 C1 C2 112.6(2) . . ?
C11 C1 C2 112.6(2) . . ?
C12 C11 C16 117.6(3) . . ?
C12 C11 C1 124.7(2) . . ?
C16 C11 C1 117.7(2) . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C26 C21 C22 118.7(3) . . ?
C26 C21 C1 120.6(2) . . ?
C22 C21 C1 120.7(2) . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C21 121.3(3) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
N1 C2 C3 111.54(19) . . ?
N1 C2 C1 103.19(18) . . ?
C3 C2 C1 113.0(2) . . ?
N1 C2 H2 109.6 . . ?
C3 C2 H2 109.6 . . ?
C1 C2 H2 109.6 . . ?
C2 N1 S1 119.94(16) . . ?
C2 N1 Ti1 114.94(15) . . ?
S1 N1 Ti1 125.11(11) . . ?
O2 S1 O3 117.04(11) . . ?
O2 S1 N1 108.33(11) . . ?
O3 S1 N1 113.34(11) . . ?
O2 S1 C41 104.68(12) . . ?
O3 S1 C41 103.74(11) . . ?
N1 S1 C41 109.03(11) . . ?
C42 C41 C46 120.8(2) . . ?
C42 C41 S1 120.3(2) . . ?
C46 C41 S1 118.8(2) . . ?
C43 C42 C41 118.9(2) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 C42 121.6(3) . . ?
C44 C43 C47 119.8(2) . . ?
C42 C43 C47 118.6(3) . . ?
F3A C47 F2A 113.5(9) . . ?
F1 C47 F2 113.3(7) . . ?
F1 C47 F3 103.7(5) . . ?
F2 C47 F3 100.3(6) . . ?
F3A C47 F1A 102.0(7) . . ?
F2A C47 F1A 101.4(9) . . ?
F3A C47 C43 115.2(4) . . ?
F1 C47 C43 115.9(3) . . ?
F2A C47 C43 115.6(8) . . ?
F2 C47 C43 114.0(6) . . ?
F3 C47 C43 107.6(4) . . ?
F1A C47 C43 106.9(4) . . ?
C45 C44 C43 118.7(3) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 121.1(3) . . ?
C44 C45 C48 119.7(3) . . ?
C46 C45 C48 119.1(3) . . ?
F5 C48 F4 119.7(15) . . ?
F6A C48 F4A 114.8(11) . . ?
F5 C48 F6 104.3(11) . . ?
F4 C48 F6 95.7(13) . . ?
F6A C48 F5A 106.2(9) . . ?
F4A C48 F5A 95.0(9) . . ?
F5 C48 C45 114.3(6) . . ?
F6A C48 C45 116.1(9) . . ?
F4 C48 C45 112.2(7) . . ?
F4A C48 C45 114.0(6) . . ?
F6 C48 C45 107.7(8) . . ?
F5A C48 C45 107.8(5) . . ?
C41 C46 C45 118.8(3) . . ?
C41 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C31 C3 C2 113.9(2) . . ?
C31 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C31 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C32 C31 C36 118.4(3) . . ?
C32 C31 C3 121.6(3) . . ?
C36 C31 C3 120.0(2) . . ?
C31 C32 C33 121.1(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C51 N2 C52 110.5(3) . . ?
C51 N2 Ti1 113.97(18) . . ?
C52 N2 Ti1 113.42(19) . . ?
C51 N2 H2N 107(2) . . ?
C52 N2 H2N 109(2) . . ?
Ti1 N2 H2N 102(2) . . ?
N2 C51 H51A 109.5 . . ?
N2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 H52A 109.5 . . ?
N2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 N3 C53 111.8(2) . . ?
C54 N3 Ti1 114.88(18) . . ?
C53 N3 Ti1 132.9(2) . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 C54 H54A 109.5 . . ?
N3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 N4 C55 111.9(3) . . ?
C56 N4 Ti1 122.9(2) . . ?
C55 N4 Ti1 124.5(2) . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C2T C1T C6T 118.1(4) . . ?
C2T C1T C7T 120.0(4) . . ?
C6T C1T C7T 121.9(4) . . ?
C1T C2T C3T 122.1(4) . . ?
C1T C2T H2T 118.9 . . ?
C3T C2T H2T 118.9 . . ?
C2T C3T C4T 119.2(4) . . ?
C2T C3T H3T 120.4 . . ?
C4T C3T H3T 120.4 . . ?
C5T C4T C3T 119.6(4) . . ?
C5T C4T H4T 120.2 . . ?
C3T C4T H4T 120.2 . . ?
C4T C5T C6T 120.7(4) . . ?
C4T C5T H5T 119.7 . . ?
C6T C5T H5T 119.7 . . ?
C1T C6T C5T 120.1(4) . . ?
C1T C6T H6T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C1T C7T H7T1 109.5 . . ?
C1T C7T H7T2 109.5 . . ?
H7T1 C7T H7T2 109.5 . . ?
C1T C7T H7T3 109.5 . . ?
H7T1 C7T H7T3 109.5 . . ?
H7T2 C7T H7T3 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
N4 Ti1 O1 C1 82.1(2) . . . . ?
N3 Ti1 O1 C1 -104.92(19) . . . . ?
N1 Ti1 O1 C1 -13.05(17) . . . . ?
N2 Ti1 O1 C1 171.93(19) . . . . ?
Ti1 O1 C1 C21 156.41(16) . . . . ?
Ti1 O1 C1 C11 -85.8(2) . . . . ?
Ti1 O1 C1 C2 35.3(2) . . . . ?
O1 C1 C11 C12 125.3(3) . . . . ?
C21 C1 C11 C12 -116.1(3) . . . . ?
C2 C1 C11 C12 8.8(4) . . . . ?
O1 C1 C11 C16 -55.1(3) . . . . ?
C21 C1 C11 C16 63.6(3) . . . . ?
C2 C1 C11 C16 -171.6(2) . . . . ?
C16 C11 C12 C13 0.0(5) . . . . ?
C1 C11 C12 C13 179.6(3) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C14 C15 C16 C11 1.2(5) . . . . ?
C12 C11 C16 C15 -0.8(5) . . . . ?
C1 C11 C16 C15 179.5(3) . . . . ?
O1 C1 C21 C26 172.5(2) . . . . ?
C11 C1 C21 C26 54.0(3) . . . . ?
C2 C1 C21 C26 -70.9(3) . . . . ?
O1 C1 C21 C22 -7.2(3) . . . . ?
C11 C1 C21 C22 -125.7(3) . . . . ?
C2 C1 C21 C22 109.4(3) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C1 C21 C22 C23 179.4(3) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C24 C25 C26 C21 0.2(4) . . . . ?
C22 C21 C26 C25 0.1(4) . . . . ?
C1 C21 C26 C25 -179.6(2) . . . . ?
O1 C1 C2 N1 -40.1(2) . . . . ?
C21 C1 C2 N1 -159.1(2) . . . . ?
C11 C1 C2 N1 78.6(2) . . . . ?
O1 C1 C2 C3 80.5(2) . . . . ?
C21 C1 C2 C3 -38.5(3) . . . . ?
C11 C1 C2 C3 -160.8(2) . . . . ?
C3 C2 N1 S1 91.6(2) . . . . ?
C1 C2 N1 S1 -146.75(16) . . . . ?
C3 C2 N1 Ti1 -87.1(2) . . . . ?
C1 C2 N1 Ti1 34.5(2) . . . . ?
C2 N1 S1 O2 177.64(18) . . . . ?
Ti1 N1 S1 O2 -3.73(18) . . . . ?
C2 N1 S1 O3 46.0(2) . . . . ?
Ti1 N1 S1 O3 -135.37(13) . . . . ?
C2 N1 S1 C41 -69.0(2) . . . . ?
Ti1 N1 S1 C41 109.63(14) . . . . ?
O2 S1 C41 C42 -127.4(2) . . . . ?
O3 S1 C41 C42 -4.2(2) . . . . ?
N1 S1 C41 C42 116.9(2) . . . . ?
O2 S1 C41 C46 50.4(2) . . . . ?
O3 S1 C41 C46 173.6(2) . . . . ?
N1 S1 C41 C46 -65.4(2) . . . . ?
C46 C41 C42 C43 -0.4(4) . . . . ?
S1 C41 C42 C43 177.3(2) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C41 C42 C43 C47 -178.0(3) . . . . ?
C44 C43 C47 F3A -121.9(11) . . . . ?
C42 C43 C47 F3A 56.2(11) . . . . ?
C44 C43 C47 F1 167.8(8) . . . . ?
C42 C43 C47 F1 -14.2(9) . . . . ?
C44 C43 C47 F2A 13.6(12) . . . . ?
C42 C43 C47 F2A -168.4(11) . . . . ?
C44 C43 C47 F2 33.6(8) . . . . ?
C42 C43 C47 F2 -148.3(7) . . . . ?
C44 C43 C47 F3 -76.7(7) . . . . ?
C42 C43 C47 F3 101.3(7) . . . . ?
C44 C43 C47 F1A 125.6(10) . . . . ?
C42 C43 C47 F1A -56.3(10) . . . . ?
C42 C43 C44 C45 0.3(4) . . . . ?
C47 C43 C44 C45 178.3(3) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C43 C44 C45 C48 -178.4(3) . . . . ?
C44 C45 C48 F5 112(2) . . . . ?
C46 C45 C48 F5 -67(2) . . . . ?
C44 C45 C48 F6A -159.9(11) . . . . ?
C46 C45 C48 F6A 21.8(12) . . . . ?
C44 C45 C48 F4 -28.9(9) . . . . ?
C46 C45 C48 F4 152.8(9) . . . . ?
C44 C45 C48 F4A -23.0(9) . . . . ?
C46 C45 C48 F4A 158.7(9) . . . . ?
C44 C45 C48 F6 -133.0(14) . . . . ?
C46 C45 C48 F6 48.8(14) . . . . ?
C44 C45 C48 F5A 81.1(5) . . . . ?
C46 C45 C48 F5A -97.2(5) . . . . ?
C42 C41 C46 C45 0.5(4) . . . . ?
S1 C41 C46 C45 -177.3(2) . . . . ?
C44 C45 C46 C41 -0.2(5) . . . . ?
C48 C45 C46 C41 178.1(3) . . . . ?
N1 C2 C3 C31 -148.1(2) . . . . ?
C1 C2 C3 C31 96.1(3) . . . . ?
C2 C3 C31 C32 -124.4(3) . . . . ?
C2 C3 C31 C36 57.3(3) . . . . ?
C36 C31 C32 C33 0.5(4) . . . . ?
C3 C31 C32 C33 -177.8(2) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C34 C35 C36 C31 0.0(5) . . . . ?
C32 C31 C36 C35 -0.6(4) . . . . ?
C3 C31 C36 C35 177.8(3) . . . . ?
O1 Ti1 N4 C56 -21.3(3) . . . . ?
N3 Ti1 N4 C56 165.3(2) . . . . ?
N1 Ti1 N4 C56 59.0(3) . . . . ?
N2 Ti1 N4 C56 -102.4(3) . . . . ?
O1 Ti1 N4 C55 168.7(2) . . . . ?
N3 Ti1 N4 C55 -4.7(3) . . . . ?
N1 Ti1 N4 C55 -111.0(2) . . . . ?
N2 Ti1 N4 C55 87.6(2) . . . . ?
C6T C1T C2T C3T 5.7(6) . . . . ?
C7T C1T C2T C3T -176.3(4) . . . . ?
C1T C2T C3T C4T -3.5(6) . . . . ?
C2T C3T C4T C5T -1.3(6) . . . . ?
C3T C4T C5T C6T 3.8(6) . . . . ?
C2T C1T C6T C5T -3.1(6) . . . . ?
C7T C1T C6T C5T 178.9(4) . . . . ?
C4T C5T C6T C1T -1.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2N S1 0.90(2) 2.98(3) 3.797(2) 151(3) 1_455 yes
N2 H2N O3 0.90(2) 2.20(2) 3.086(3) 168(3) 1_455 yes
C51 H51B O1 0.98 2.47 2.974(4) 111.4 . yes
C52 H52B N3 0.98 2.64 3.167(4) 114.0 . yes

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_D19050
_database_code_depnum_ccdc_archive 'CCDC 1970809'
loop_
_audit_author_name
_audit_author_address
'Michael Takase'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H40 F3 N4 O3 S Ta'
_chemical_formula_weight         822.71

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.0894(10)
_cell_length_b                   11.9917(13)
_cell_length_c                   28.308(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3424.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9631
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      36.37

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.326
_shelx_estimated_absorpt_T_min   0.287
_shelx_estimated_absorpt_T_max   0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5645
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 KAPPA'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            73514
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.439
_diffrn_reflns_theta_max         36.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16612
_reflns_number_gt                15290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0035P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 6376 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.012(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         16612
_refine_ls_number_parameters     449
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0430
_refine_ls_wR_factor_gt          0.0419
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.00862(2) 0.61725(2) 0.17301(2) 0.01348(2) Uani 1 1 d . . . . .
O1 O 0.17473(15) 0.70178(16) 0.18062(6) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.2586(2) 0.7311(2) 0.14212(8) 0.0134(4) Uani 1 1 d . . . . .
C11 C 0.3398(2) 0.6282(2) 0.12766(8) 0.0156(4) Uani 1 1 d . . . . .
C12 C 0.3926(2) 0.6152(2) 0.08223(9) 0.0207(4) Uani 1 1 d . . . . .
H12 H 0.379055 0.671586 0.059174 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4649(3) 0.5200(2) 0.07062(10) 0.0276(6) Uani 1 1 d . . . . .
H13 H 0.500394 0.511654 0.039735 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4850(3) 0.4377(2) 0.10421(11) 0.0298(6) Uani 1 1 d . . . . .
H14 H 0.531684 0.371668 0.095977 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4381(3) 0.4511(2) 0.14910(11) 0.0285(6) Uani 1 1 d . . . . .
H15 H 0.454928 0.395593 0.172299 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3656(2) 0.5458(2) 0.16092(10) 0.0218(5) Uani 1 1 d . . . . .
H16 H 0.333188 0.554215 0.192231 0.026 Uiso 1 1 calc R U . . .
C21 C 0.3517(2) 0.8249(2) 0.15802(9) 0.0162(4) Uani 1 1 d . . . . .
C22 C 0.4389(2) 0.8754(2) 0.12572(10) 0.0229(5) Uani 1 1 d . . . . .
H22 H 0.443624 0.848849 0.094154 0.028 Uiso 1 1 calc R U . . .
C23 C 0.5175(3) 0.9635(2) 0.13979(12) 0.0311(6) Uani 1 1 d . . . . .
H23 H 0.574806 0.998060 0.117534 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5142(3) 1.0022(2) 0.18581(11) 0.0345(7) Uani 1 1 d . . . . .
H24 H 0.568723 1.063003 0.195061 0.041 Uiso 1 1 calc R U . . .
C25 C 0.4314(3) 0.9519(3) 0.21818(12) 0.0327(7) Uani 1 1 d . . . . .
H25 H 0.429158 0.977682 0.249910 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3507(2) 0.8631(2) 0.20426(10) 0.0233(5) Uani 1 1 d . . . . .
H26 H 0.294473 0.828383 0.226793 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1613(2) 0.76994(19) 0.10298(8) 0.0133(4) Uani 1 1 d . . . . .
H2 H 0.207132 0.770847 0.071653 0.016 Uiso 1 1 calc R U . . .
N1 N 0.05720(18) 0.68247(16) 0.10355(7) 0.0131(3) Uani 1 1 d . . . . .
S1 S -0.01895(6) 0.66217(5) 0.05421(2) 0.01772(11) Uani 1 1 d . . . . .
O2 O -0.13823(16) 0.60096(18) 0.06393(7) 0.0266(4) Uani 1 1 d . . . . .
O3 O -0.03044(19) 0.76506(15) 0.02802(6) 0.0260(4) Uani 1 1 d . . . . .
C41 C 0.0827(2) 0.5744(2) 0.01902(8) 0.0152(4) Uani 1 1 d . . . . .
C42 C 0.1752(2) 0.6197(2) -0.01149(8) 0.0210(4) Uani 1 1 d . . . . .
H42 H 0.186436 0.698260 -0.013464 0.025 Uiso 1 1 calc R U . . .
C43 C 0.2514(3) 0.5490(2) -0.03917(10) 0.0231(5) Uani 1 1 d . . . . .
H43 H 0.316074 0.579001 -0.059964 0.028 Uiso 1 1 calc R U . . .
C44 C 0.2335(2) 0.4355(2) -0.03660(10) 0.0189(5) Uani 1 1 d . . . . .
C47 C 0.3124(3) 0.3593(2) -0.06775(11) 0.0303(6) Uani 1 1 d D . . . .
F1 F 0.358(2) 0.4014(17) -0.1058(5) 0.039(2) Uani 0.54(3) 1 d D . P A 1
F2 F 0.2533(16) 0.2622(11) -0.0752(7) 0.064(4) Uani 0.54(3) 1 d D . P A 1
F3 F 0.4271(12) 0.3226(11) -0.0432(3) 0.0442(18) Uani 0.54(3) 1 d D . P A 1
F1B F 0.378(2) 0.4157(18) -0.1013(5) 0.029(2) Uani 0.46(3) 1 d D . P A 2
F2B F 0.2225(7) 0.2979(12) -0.0962(6) 0.042(3) Uani 0.46(3) 1 d D . P A 2
F3B F 0.3864(16) 0.2910(12) -0.0485(4) 0.042(3) Uani 0.46(3) 1 d D . P A 2
C45 C 0.1398(2) 0.3902(2) -0.00629(9) 0.0239(5) Uani 1 1 d . . . . .
H45 H 0.127676 0.311739 -0.004822 0.029 Uiso 1 1 calc R U . . .
C46 C 0.0647(2) 0.4596(2) 0.02162(10) 0.0222(5) Uani 1 1 d . . . . .
H46 H 0.000686 0.429142 0.042602 0.027 Uiso 1 1 calc R U . . .
C3 C 0.0989(2) 0.8847(2) 0.11312(8) 0.0159(4) Uani 1 1 d . . . . .
H3A H 0.007742 0.884799 0.100168 0.019 Uiso 1 1 calc R U . . .
H3B H 0.091555 0.893638 0.147793 0.019 Uiso 1 1 calc R U . . .
C31 C 0.1712(2) 0.9856(2) 0.09360(9) 0.0169(4) Uani 1 1 d . . . . .
C32 C 0.2105(3) 1.0727(2) 0.12263(10) 0.0216(5) Uani 1 1 d . . . . .
H32 H 0.193812 1.068346 0.155608 0.026 Uiso 1 1 calc R U . . .
C33 C 0.2739(3) 1.1665(2) 0.10444(12) 0.0272(6) Uani 1 1 d . . . . .
H33 H 0.299438 1.225536 0.124855 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2995(3) 1.1733(3) 0.05648(12) 0.0336(7) Uani 1 1 d . . . . .
H34 H 0.344275 1.236404 0.043956 0.040 Uiso 1 1 calc R U . . .
C35 C 0.2596(3) 1.0877(3) 0.02682(12) 0.0325(7) Uani 1 1 d . . . . .
H35 H 0.275838 1.092667 -0.006172 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1958(3) 0.9945(2) 0.04517(10) 0.0238(5) Uani 1 1 d . . . . .
H36 H 0.168732 0.936265 0.024570 0.029 Uiso 1 1 calc R U . . .
N2 N 0.0453(2) 0.56341(19) 0.23831(8) 0.0212(4) Uani 1 1 d . . . . .
C51 C -0.0128(4) 0.4616(2) 0.25834(11) 0.0381(7) Uani 1 1 d . . . . .
H51A H 0.055760 0.419566 0.275176 0.057 Uiso 1 1 calc R U . . .
H51B H -0.049270 0.415632 0.232845 0.057 Uiso 1 1 calc R U . . .
H51C H -0.083819 0.481753 0.280383 0.057 Uiso 1 1 calc R U . . .
C52 C 0.1236(3) 0.6195(3) 0.27436(11) 0.0434(8) Uani 1 1 d . . . . .
H52A H 0.066953 0.637374 0.301445 0.065 Uiso 1 1 calc R U . . .
H52B H 0.160793 0.688421 0.261323 0.065 Uiso 1 1 calc R U . . .
H52C H 0.195777 0.570427 0.284607 0.065 Uiso 1 1 calc R U . . .
N3 N -0.0453(2) 0.47033(18) 0.15079(8) 0.0232(5) Uani 1 1 d . . . . .
C53 C -0.1825(3) 0.4316(3) 0.14470(14) 0.0394(8) Uani 1 1 d . . . . .
H53A H -0.197208 0.411286 0.111585 0.059 Uiso 1 1 calc R U . . .
H53B H -0.243811 0.491413 0.153632 0.059 Uiso 1 1 calc R U . . .
H53C H -0.197938 0.366427 0.164828 0.059 Uiso 1 1 calc R U . . .
C54 C 0.0524(3) 0.3839(2) 0.14107(10) 0.0294(5) Uani 1 1 d . . . . .
H54A H 0.057926 0.333058 0.168110 0.044 Uiso 1 1 calc R U . . .
H54B H 0.139186 0.418372 0.135691 0.044 Uiso 1 1 calc R U . . .
H54C H 0.025907 0.342053 0.112872 0.044 Uiso 1 1 calc R U . . .
N4 N -0.1550(2) 0.6979(2) 0.18810(9) 0.0205(5) Uani 1 1 d . . . . .
C55 C -0.2322(3) 0.7634(3) 0.15349(11) 0.0308(7) Uani 1 1 d . . . . .
H55A H -0.323957 0.736618 0.153011 0.046 Uiso 1 1 calc R U . . .
H55B H -0.193020 0.754630 0.122029 0.046 Uiso 1 1 calc R U . . .
H55C H -0.230759 0.842262 0.162489 0.046 Uiso 1 1 calc R U . . .
C56 C -0.2210(3) 0.7051(3) 0.23457(12) 0.0431(9) Uani 1 1 d . . . . .
H56A H -0.238857 0.783385 0.242120 0.065 Uiso 1 1 calc R U . . .
H56B H -0.163183 0.672941 0.258841 0.065 Uiso 1 1 calc R U . . .
H56C H -0.304659 0.663641 0.233585 0.065 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 N3 1.948(2) . ?
Ta1 N4 1.960(2) . ?
Ta1 O1 1.9705(17) . ?
Ta1 N2 1.993(2) . ?
Ta1 N1 2.1720(19) . ?
O1 C1 1.424(3) . ?
C1 C21 1.533(3) . ?
C1 C11 1.536(3) . ?
C1 C2 1.552(3) . ?
C11 C16 1.390(3) . ?
C11 C12 1.401(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.387(4) . ?
C21 C22 1.406(3) . ?
C22 C23 1.380(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C2 N1 1.485(3) . ?
C2 C3 1.541(3) . ?
C2 H2 1.0000 . ?
N1 S1 1.6127(19) . ?
S1 O2 1.436(2) . ?
S1 O3 1.4441(19) . ?
S1 C41 1.775(2) . ?
C41 C42 1.383(3) . ?
C41 C46 1.391(3) . ?
C42 C43 1.388(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(3) . ?
C44 C47 1.499(4) . ?
C47 F3B 1.235(9) . ?
C47 F1 1.277(11) . ?
C47 F2 1.325(6) . ?
C47 F1B 1.340(11) . ?
C47 F2B 1.419(7) . ?
C47 F3 1.419(9) . ?
C45 C46 1.375(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C3 C31 1.516(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C31 C32 1.387(4) . ?
C31 C36 1.397(4) . ?
C32 C33 1.392(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N2 C52 1.455(4) . ?
N2 C51 1.468(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N3 C54 1.457(3) . ?
N3 C53 1.470(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N4 C56 1.477(4) . ?
N4 C55 1.477(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
N3 Ta1 N4 106.34(10) . . ?
N3 Ta1 O1 137.55(8) . . ?
N4 Ta1 O1 116.03(8) . . ?
N3 Ta1 N2 93.35(10) . . ?
N4 Ta1 N2 96.56(9) . . ?
O1 Ta1 N2 84.67(8) . . ?
N3 Ta1 N1 95.53(9) . . ?
N4 Ta1 N1 102.11(9) . . ?
O1 Ta1 N1 73.85(7) . . ?
N2 Ta1 N1 156.12(8) . . ?
C1 O1 Ta1 123.28(14) . . ?
O1 C1 C21 108.69(19) . . ?
O1 C1 C11 108.82(19) . . ?
C21 C1 C11 109.95(18) . . ?
O1 C1 C2 104.16(17) . . ?
C21 C1 C2 112.12(19) . . ?
C11 C1 C2 112.83(19) . . ?
C16 C11 C12 118.1(2) . . ?
C16 C11 C1 119.4(2) . . ?
C12 C11 C1 122.5(2) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 121.1(3) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C26 C21 C22 118.4(2) . . ?
C26 C21 C1 121.0(2) . . ?
C22 C21 C1 120.6(2) . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.9(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
N1 C2 C3 109.85(17) . . ?
N1 C2 C1 103.17(18) . . ?
C3 C2 C1 113.19(19) . . ?
N1 C2 H2 110.1 . . ?
C3 C2 H2 110.1 . . ?
C1 C2 H2 110.1 . . ?
C2 N1 S1 115.74(15) . . ?
C2 N1 Ta1 115.08(14) . . ?
S1 N1 Ta1 128.48(11) . . ?
O2 S1 O3 117.89(12) . . ?
O2 S1 N1 108.08(11) . . ?
O3 S1 N1 110.73(10) . . ?
O2 S1 C41 106.75(11) . . ?
O3 S1 C41 105.37(11) . . ?
N1 S1 C41 107.48(10) . . ?
C42 C41 C46 120.7(2) . . ?
C42 C41 S1 120.46(19) . . ?
C46 C41 S1 118.82(19) . . ?
C41 C42 C43 119.1(2) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.6(2) . . ?
C43 C44 C47 120.2(2) . . ?
C45 C44 C47 119.2(2) . . ?
F1 C47 F2 112.1(8) . . ?
F3B C47 F1B 110.6(13) . . ?
F3B C47 F2B 107.0(5) . . ?
F1B C47 F2B 100.0(9) . . ?
F1 C47 F3 103.9(10) . . ?
F2 C47 F3 99.9(7) . . ?
F3B C47 C44 117.8(6) . . ?
F1 C47 C44 116.6(11) . . ?
F2 C47 C44 112.9(4) . . ?
F1B C47 C44 111.7(11) . . ?
F2B C47 C44 108.1(3) . . ?
F3 C47 C44 109.5(5) . . ?
C46 C45 C44 119.6(2) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 119.8(2) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C31 C3 C2 116.60(18) . . ?
C31 C3 H3A 108.1 . . ?
C2 C3 H3A 108.1 . . ?
C31 C3 H3B 108.1 . . ?
C2 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C32 C31 C36 118.2(3) . . ?
C32 C31 C3 121.5(2) . . ?
C36 C31 C3 120.3(2) . . ?
C31 C32 C33 121.4(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.7(3) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C52 N2 C51 109.3(2) . . ?
C52 N2 Ta1 127.00(19) . . ?
C51 N2 Ta1 123.6(2) . . ?
N2 C51 H51A 109.5 . . ?
N2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 H52A 109.5 . . ?
N2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 N3 C53 113.0(2) . . ?
C54 N3 Ta1 121.05(17) . . ?
C53 N3 Ta1 125.87(19) . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 C54 H54A 109.5 . . ?
N3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 N4 C55 108.8(2) . . ?
C56 N4 Ta1 127.1(2) . . ?
C55 N4 Ta1 124.17(18) . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
Ta1 O1 C1 C21 162.37(14) . . . . ?
Ta1 O1 C1 C11 -77.9(2) . . . . ?
Ta1 O1 C1 C2 42.7(2) . . . . ?
O1 C1 C11 C16 -26.0(3) . . . . ?
C21 C1 C11 C16 92.9(3) . . . . ?
C2 C1 C11 C16 -141.1(2) . . . . ?
O1 C1 C11 C12 155.7(2) . . . . ?
C21 C1 C11 C12 -85.3(3) . . . . ?
C2 C1 C11 C12 40.7(3) . . . . ?
C16 C11 C12 C13 2.2(4) . . . . ?
C1 C11 C12 C13 -179.6(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 -2.2(4) . . . . ?
C13 C14 C15 C16 2.3(4) . . . . ?
C12 C11 C16 C15 -2.1(4) . . . . ?
C1 C11 C16 C15 179.6(2) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
O1 C1 C21 C26 3.7(3) . . . . ?
C11 C1 C21 C26 -115.3(2) . . . . ?
C2 C1 C21 C26 118.3(2) . . . . ?
O1 C1 C21 C22 -175.4(2) . . . . ?
C11 C1 C21 C22 65.6(3) . . . . ?
C2 C1 C21 C22 -60.8(3) . . . . ?
C26 C21 C22 C23 -2.3(4) . . . . ?
C1 C21 C22 C23 176.8(2) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C22 C21 C26 C25 2.0(4) . . . . ?
C1 C21 C26 C25 -177.1(2) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
O1 C1 C2 N1 -45.7(2) . . . . ?
C21 C1 C2 N1 -163.07(18) . . . . ?
C11 C1 C2 N1 72.1(2) . . . . ?
O1 C1 C2 C3 72.9(2) . . . . ?
C21 C1 C2 C3 -44.4(3) . . . . ?
C11 C1 C2 C3 -169.20(18) . . . . ?
C3 C2 N1 S1 86.9(2) . . . . ?
C1 C2 N1 S1 -152.16(15) . . . . ?
C3 C2 N1 Ta1 -84.40(18) . . . . ?
C1 C2 N1 Ta1 36.6(2) . . . . ?
C2 N1 S1 O2 -163.58(16) . . . . ?
Ta1 N1 S1 O2 6.32(17) . . . . ?
C2 N1 S1 O3 -33.06(19) . . . . ?
Ta1 N1 S1 O3 136.83(13) . . . . ?
C2 N1 S1 C41 81.54(17) . . . . ?
Ta1 N1 S1 C41 -108.57(14) . . . . ?
O2 S1 C41 C42 153.7(2) . . . . ?
O3 S1 C41 C42 27.6(2) . . . . ?
N1 S1 C41 C42 -90.5(2) . . . . ?
O2 S1 C41 C46 -24.3(2) . . . . ?
O3 S1 C41 C46 -150.4(2) . . . . ?
N1 S1 C41 C46 91.4(2) . . . . ?
C46 C41 C42 C43 -0.8(4) . . . . ?
S1 C41 C42 C43 -178.8(2) . . . . ?
C41 C42 C43 C44 0.8(4) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C42 C43 C44 C47 177.8(3) . . . . ?
C43 C44 C47 F3B 118.6(11) . . . . ?
C45 C44 C47 F3B -63.3(11) . . . . ?
C43 C44 C47 F1 -23.5(11) . . . . ?
C45 C44 C47 F1 154.6(10) . . . . ?
C43 C44 C47 F2 -155.5(13) . . . . ?
C45 C44 C47 F2 22.6(13) . . . . ?
C43 C44 C47 F1B -11.0(11) . . . . ?
C45 C44 C47 F1B 167.1(10) . . . . ?
C43 C44 C47 F2B -120.0(9) . . . . ?
C45 C44 C47 F2B 58.1(9) . . . . ?
C43 C44 C47 F3 94.1(7) . . . . ?
C45 C44 C47 F3 -87.8(7) . . . . ?
C43 C44 C45 C46 -0.3(4) . . . . ?
C47 C44 C45 C46 -178.4(3) . . . . ?
C44 C45 C46 C41 0.4(4) . . . . ?
C42 C41 C46 C45 0.2(4) . . . . ?
S1 C41 C46 C45 178.2(2) . . . . ?
N1 C2 C3 C31 -154.0(2) . . . . ?
C1 C2 C3 C31 91.3(2) . . . . ?
C2 C3 C31 C32 -124.6(2) . . . . ?
C2 C3 C31 C36 57.7(3) . . . . ?
C36 C31 C32 C33 -0.6(4) . . . . ?
C3 C31 C32 C33 -178.4(2) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C33 C34 C35 C36 -1.0(5) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C32 C31 C36 C35 0.8(4) . . . . ?
C3 C31 C36 C35 178.7(2) . . . . ?

_refine_diff_density_max         0.928
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_D19049
_database_code_depnum_ccdc_archive 'CCDC 1970808'
loop_
_audit_author_name
_audit_author_address
'Michael Takase'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H43 N4 O3 S Ta'
_chemical_formula_weight         768.73

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   13.3873(10)
_cell_length_b                   15.0633(13)
_cell_length_c                   16.5240(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3332.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      36.34

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    3.400
_shelx_estimated_absorpt_T_min   0.199
_shelx_estimated_absorpt_T_max   0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5034
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 KAPPA'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            72114
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_max         36.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15757
_reflns_number_gt                15000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 6442 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.007(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15757
_refine_ls_number_parameters     450
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0380
_refine_ls_wR_factor_gt          0.0375
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.33102(2) 0.48483(2) 0.65108(2) 0.00981(2) Uani 1 1 d . . . . .
O1 O 0.37729(10) 0.60498(10) 0.62389(9) 0.0129(3) Uani 1 1 d . . . . .
C1 C 0.46879(15) 0.62211(14) 0.58291(12) 0.0125(3) Uani 1 1 d D U . . .
C21 C 0.4751(13) 0.7162(9) 0.5491(18) 0.0143(16) Uani 0.58(5) 1 d D U P A 1
C22 C 0.3939(13) 0.7715(8) 0.5538(11) 0.0235(19) Uani 0.58(5) 1 d D U P A 1
H22 H 0.334272 0.750963 0.578740 0.028 Uiso 0.58(5) 1 calc R U P A 1
C23 C 0.3978(14) 0.8570(7) 0.5227(9) 0.0276(18) Uani 0.58(5) 1 d D U P A 1
H23 H 0.341146 0.894671 0.526836 0.033 Uiso 0.58(5) 1 calc R U P A 1
C24 C 0.4838(15) 0.8875(6) 0.4857(8) 0.029(2) Uani 0.58(5) 1 d D U P A 1
H24 H 0.486109 0.945860 0.463853 0.035 Uiso 0.58(5) 1 calc R U P A 1
C25 C 0.5653(12) 0.8335(7) 0.4806(7) 0.0213(17) Uani 0.58(5) 1 d D U P A 1
H25 H 0.624430 0.854382 0.455121 0.026 Uiso 0.58(5) 1 calc R U P A 1
C26 C 0.5624(11) 0.7476(8) 0.5127(10) 0.0171(16) Uani 0.58(5) 1 d D U P A 1
H26 H 0.619828 0.710652 0.509776 0.020 Uiso 0.58(5) 1 calc R U P A 1
C21A C 0.4586(18) 0.7191(13) 0.554(3) 0.016(2) Uani 0.42(5) 1 d D U P A 2
C22A C 0.3732(14) 0.7690(10) 0.5618(13) 0.015(2) Uani 0.42(5) 1 d D U P A 2
H22A H 0.316641 0.744586 0.588491 0.018 Uiso 0.42(5) 1 calc R U P A 2
C23A C 0.3686(17) 0.8561(9) 0.5307(13) 0.024(2) Uani 0.42(5) 1 d D U P A 2
H23A H 0.308676 0.889489 0.535067 0.029 Uiso 0.42(5) 1 calc R U P A 2
C24A C 0.4508(19) 0.8924(10) 0.4942(12) 0.029(3) Uani 0.42(5) 1 d D U P A 2
H24A H 0.448466 0.951004 0.472961 0.034 Uiso 0.42(5) 1 calc R U P A 2
C25A C 0.5356(18) 0.8435(11) 0.4887(10) 0.025(2) Uani 0.42(5) 1 d D U P A 2
H25A H 0.592672 0.869338 0.463985 0.030 Uiso 0.42(5) 1 calc R U P A 2
C26A C 0.5425(16) 0.7579(12) 0.5175(15) 0.019(2) Uani 0.42(5) 1 d D U P A 2
H26A H 0.603173 0.725591 0.512714 0.023 Uiso 0.42(5) 1 calc R U P A 2
C11 C 0.55512(13) 0.61468(13) 0.64441(13) 0.0130(3) Uani 1 1 d . . . . .
C12 C 0.64752(14) 0.57733(17) 0.62695(13) 0.0183(4) Uani 1 1 d . . . . .
H12 H 0.658994 0.551698 0.575252 0.022 Uiso 1 1 calc R U . . .
C13 C 0.72312(16) 0.57711(19) 0.68423(15) 0.0237(5) Uani 1 1 d . . . . .
H13 H 0.785787 0.550893 0.671734 0.028 Uiso 1 1 calc R U . . .
C14 C 0.70772(17) 0.61501(19) 0.75979(14) 0.0236(5) Uani 1 1 d . . . . .
H14 H 0.759644 0.614760 0.798974 0.028 Uiso 1 1 calc R U . . .
C15 C 0.61614(17) 0.65324(18) 0.77775(13) 0.0208(4) Uani 1 1 d . . . . .
H15 H 0.605200 0.679583 0.829229 0.025 Uiso 1 1 calc R U . . .
C16 C 0.54071(16) 0.65290(15) 0.72044(12) 0.0161(4) Uani 1 1 d . . . . .
H16 H 0.478089 0.679125 0.733088 0.019 Uiso 1 1 calc R U . . .
C2 C 0.47344(13) 0.55247(14) 0.51448(11) 0.0110(3) Uani 1 1 d . . . . .
H2 H 0.543610 0.547204 0.494298 0.013 Uiso 1 1 calc R U . . .
C3 C 0.40317(14) 0.57522(14) 0.44335(12) 0.0131(3) Uani 1 1 d . . . . .
H3A H 0.380323 0.519011 0.418417 0.016 Uiso 1 1 calc R U . . .
H3B H 0.343512 0.605680 0.465319 0.016 Uiso 1 1 calc R U . . .
C31 C 0.44778(15) 0.63283(14) 0.37786(12) 0.0138(3) Uani 1 1 d . . . . .
C32 C 0.40198(14) 0.71101(14) 0.35258(14) 0.0156(3) Uani 1 1 d . . . . .
H32 H 0.342038 0.729981 0.378045 0.019 Uiso 1 1 calc R U . . .
C33 C 0.44298(17) 0.76188(16) 0.29032(14) 0.0186(4) Uani 1 1 d . . . . .
H33 H 0.410725 0.815000 0.273662 0.022 Uiso 1 1 calc R U . . .
C34 C 0.53026(17) 0.73538(17) 0.25276(14) 0.0202(4) Uani 1 1 d . . . . .
H34 H 0.558173 0.770271 0.210539 0.024 Uiso 1 1 calc R U . . .
C35 C 0.57693(18) 0.65752(18) 0.27704(14) 0.0230(5) Uani 1 1 d . . . . .
H35 H 0.636877 0.638817 0.251438 0.028 Uiso 1 1 calc R U . . .
C36 C 0.53559(16) 0.60703(16) 0.33898(13) 0.0192(4) Uani 1 1 d . . . . .
H36 H 0.567861 0.553753 0.355199 0.023 Uiso 1 1 calc R U . . .
N1 N 0.44425(11) 0.46952(10) 0.55601(10) 0.0096(3) Uani 1 1 d . . . . .
S1 S 0.47464(3) 0.37673(3) 0.51549(3) 0.01070(8) Uani 1 1 d . . . . .
O2 O 0.45348(11) 0.37507(11) 0.42942(9) 0.0163(3) Uani 1 1 d . . . . .
O3 O 0.43301(11) 0.30733(10) 0.56518(10) 0.0158(3) Uani 1 1 d . . . . .
C41 C 0.60650(14) 0.36838(14) 0.52350(12) 0.0121(3) Uani 1 1 d . . . . .
C42 C 0.66741(16) 0.40814(13) 0.46600(11) 0.0140(3) Uani 1 1 d . . . . .
H42 H 0.638627 0.436642 0.420324 0.017 Uiso 1 1 calc R U . . .
C43 C 0.77067(14) 0.40619(15) 0.47535(13) 0.0148(4) Uani 1 1 d . . . . .
H43 H 0.812119 0.434892 0.436711 0.018 Uiso 1 1 calc R U . . .
C44 C 0.81374(13) 0.36246(13) 0.54093(12) 0.0136(3) Uani 1 1 d . . . . .
C45 C 0.75171(15) 0.31928(15) 0.59531(13) 0.0155(4) Uani 1 1 d . . . . .
H45 H 0.780419 0.286669 0.638675 0.019 Uiso 1 1 calc R U . . .
C46 C 0.64837(14) 0.32266(14) 0.58777(12) 0.0138(4) Uani 1 1 d . . . . .
H46 H 0.606887 0.293877 0.626332 0.017 Uiso 1 1 calc R U . . .
C47 C 0.92526(14) 0.36148(16) 0.55222(15) 0.0189(4) Uani 1 1 d . . . . .
H47A H 0.944200 0.406581 0.592117 0.028 Uiso 1 1 calc R U . . .
H47B H 0.957974 0.374409 0.500493 0.028 Uiso 1 1 calc R U . . .
H47C H 0.946235 0.302812 0.571411 0.028 Uiso 1 1 calc R U . . .
N2 N 0.22292(12) 0.54103(14) 0.71549(11) 0.0164(3) Uani 1 1 d . . . . .
C51 C 0.24955(17) 0.61320(19) 0.77064(15) 0.0256(5) Uani 1 1 d . . . . .
H51A H 0.242114 0.670215 0.742724 0.038 Uiso 1 1 calc R U . . .
H51B H 0.318991 0.605966 0.788223 0.038 Uiso 1 1 calc R U . . .
H51C H 0.205399 0.611765 0.817929 0.038 Uiso 1 1 calc R U . . .
C52 C 0.11447(15) 0.53360(17) 0.70795(14) 0.0200(5) Uani 1 1 d . . . . .
H52A H 0.084312 0.532041 0.761970 0.030 Uiso 1 1 calc R U . . .
H52B H 0.097732 0.478927 0.678801 0.030 Uiso 1 1 calc R U . . .
H52C H 0.088634 0.584856 0.678010 0.030 Uiso 1 1 calc R U . . .
N3 N 0.23893(12) 0.40603(13) 0.59513(10) 0.0134(3) Uani 1 1 d . . . . .
C53 C 0.20512(16) 0.32113(15) 0.62695(14) 0.0203(4) Uani 1 1 d . . . . .
H53A H 0.132070 0.318170 0.624138 0.030 Uiso 1 1 calc R U . . .
H53B H 0.226565 0.315169 0.683394 0.030 Uiso 1 1 calc R U . . .
H53C H 0.233936 0.272873 0.594752 0.030 Uiso 1 1 calc R U . . .
C54 C 0.20456(16) 0.42122(18) 0.51238(13) 0.0210(4) Uani 1 1 d . . . . .
H54A H 0.234632 0.377022 0.476320 0.031 Uiso 1 1 calc R U . . .
H54B H 0.224348 0.480873 0.494968 0.031 Uiso 1 1 calc R U . . .
H54C H 0.131638 0.415959 0.510336 0.031 Uiso 1 1 calc R U . . .
N4 N 0.39664(12) 0.42740(13) 0.74297(10) 0.0141(3) Uani 1 1 d . . . . .
C55 C 0.50481(15) 0.41421(16) 0.75010(14) 0.0185(4) Uani 1 1 d . . . . .
H55A H 0.530456 0.449646 0.795283 0.028 Uiso 1 1 calc R U . . .
H55B H 0.537446 0.432880 0.699816 0.028 Uiso 1 1 calc R U . . .
H55C H 0.518803 0.351269 0.759955 0.028 Uiso 1 1 calc R U . . .
C56 C 0.34630(17) 0.39755(19) 0.81645(13) 0.0255(5) Uani 1 1 d . . . . .
H56A H 0.359378 0.334186 0.824706 0.038 Uiso 1 1 calc R U . . .
H56B H 0.274214 0.407225 0.811067 0.038 Uiso 1 1 calc R U . . .
H56C H 0.371508 0.431212 0.862915 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 N3 1.9452(18) . ?
Ta1 N4 1.9558(17) . ?
Ta1 O1 1.9649(15) . ?
Ta1 N2 1.9859(17) . ?
Ta1 N1 2.1952(15) . ?
O1 C1 1.423(2) . ?
C1 C21 1.525(9) . ?
C1 C11 1.543(3) . ?
C1 C2 1.544(3) . ?
C1 C21A 1.544(12) . ?
C21 C22 1.371(10) . ?
C21 C26 1.398(10) . ?
C22 C23 1.388(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C21A C22A 1.375(13) . ?
C21A C26A 1.401(13) . ?
C22A C23A 1.410(13) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.369(11) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.357(11) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.377(13) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C11 C12 1.389(3) . ?
C11 C16 1.395(3) . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C2 N1 1.478(2) . ?
C2 C3 1.544(3) . ?
C2 H2 1.0000 . ?
C3 C31 1.510(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C31 C32 1.392(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N1 S1 1.6023(16) . ?
S1 O3 1.4415(16) . ?
S1 O2 1.4502(15) . ?
S1 C41 1.7746(19) . ?
C41 C46 1.384(3) . ?
C41 C42 1.388(3) . ?
C42 C43 1.391(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(3) . ?
C44 C47 1.505(3) . ?
C45 C46 1.390(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N2 C52 1.461(2) . ?
N2 C51 1.463(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N3 C53 1.455(3) . ?
N3 C54 1.461(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N4 C56 1.460(3) . ?
N4 C55 1.466(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
N3 Ta1 N4 112.57(8) . . ?
N3 Ta1 O1 130.78(7) . . ?
N4 Ta1 O1 116.32(7) . . ?
N3 Ta1 N2 93.03(8) . . ?
N4 Ta1 N2 95.72(7) . . ?
O1 Ta1 N2 87.69(7) . . ?
N3 Ta1 N1 91.92(6) . . ?
N4 Ta1 N1 101.48(6) . . ?
O1 Ta1 N1 73.47(6) . . ?
N2 Ta1 N1 158.68(7) . . ?
C1 O1 Ta1 123.17(13) . . ?
O1 C1 C21 113.0(6) . . ?
O1 C1 C11 108.55(15) . . ?
C21 C1 C11 105.5(11) . . ?
O1 C1 C2 105.07(15) . . ?
C21 C1 C2 111.2(12) . . ?
C11 C1 C2 113.76(17) . . ?
O1 C1 C21A 104.1(8) . . ?
C11 C1 C21A 109.9(16) . . ?
C2 C1 C21A 114.7(17) . . ?
C22 C21 C26 118.8(8) . . ?
C22 C21 C1 120.0(9) . . ?
C26 C21 C1 121.2(8) . . ?
C21 C22 C23 120.9(8) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.3(7) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.7(7) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.4(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.0(7) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C22A C21A C26A 118.7(11) . . ?
C22A C21A C1 124.1(12) . . ?
C26A C21A C1 117.2(11) . . ?
C21A C22A C23A 120.6(11) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A H22A 119.7 . . ?
C24A C23A C22A 119.9(10) . . ?
C24A C23A H23A 120.1 . . ?
C22A C23A H23A 120.1 . . ?
C25A C24A C23A 119.0(11) . . ?
C25A C24A H24A 120.5 . . ?
C23A C24A H24A 120.5 . . ?
C24A C25A C26A 122.8(10) . . ?
C24A C25A H25A 118.6 . . ?
C26A C25A H25A 118.6 . . ?
C25A C26A C21A 119.0(10) . . ?
C25A C26A H26A 120.5 . . ?
C21A C26A H26A 120.5 . . ?
C12 C11 C16 118.50(18) . . ?
C12 C11 C1 124.02(19) . . ?
C16 C11 C1 117.36(18) . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 121.1(2) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
N1 C2 C1 102.93(14) . . ?
N1 C2 C3 112.33(15) . . ?
C1 C2 C3 112.47(17) . . ?
N1 C2 H2 109.6 . . ?
C1 C2 H2 109.6 . . ?
C3 C2 H2 109.6 . . ?
C31 C3 C2 115.60(16) . . ?
C31 C3 H3A 108.4 . . ?
C2 C3 H3A 108.4 . . ?
C31 C3 H3B 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C32 C31 C36 117.96(19) . . ?
C32 C31 C3 121.81(19) . . ?
C36 C31 C3 120.20(19) . . ?
C31 C32 C33 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.6(2) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 119.7(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 121.5(2) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C2 N1 S1 118.45(12) . . ?
C2 N1 Ta1 115.21(11) . . ?
S1 N1 Ta1 124.47(9) . . ?
O3 S1 O2 118.07(10) . . ?
O3 S1 N1 107.24(9) . . ?
O2 S1 N1 112.04(9) . . ?
O3 S1 C41 106.90(9) . . ?
O2 S1 C41 105.44(9) . . ?
N1 S1 C41 106.45(9) . . ?
C46 C41 C42 120.13(18) . . ?
C46 C41 S1 119.69(15) . . ?
C42 C41 S1 120.18(15) . . ?
C41 C42 C43 119.91(18) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.51(18) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 118.57(17) . . ?
C45 C44 C47 120.64(19) . . ?
C43 C44 C47 120.79(19) . . ?
C44 C45 C46 121.41(19) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C41 C46 C45 119.35(18) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 N2 C51 110.62(18) . . ?
C52 N2 Ta1 130.21(16) . . ?
C51 N2 Ta1 118.23(14) . . ?
N2 C51 H51A 109.5 . . ?
N2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 H52A 109.5 . . ?
N2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 N3 C54 112.21(18) . . ?
C53 N3 Ta1 124.18(14) . . ?
C54 N3 Ta1 123.29(15) . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 C54 H54A 109.5 . . ?
N3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 N4 C55 110.33(17) . . ?
C56 N4 Ta1 125.08(13) . . ?
C55 N4 Ta1 124.46(14) . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
Ta1 O1 C1 C21 164.7(14) . . . . ?
Ta1 O1 C1 C11 -78.71(18) . . . . ?
Ta1 O1 C1 C2 43.33(19) . . . . ?
Ta1 O1 C1 C21A 164.3(18) . . . . ?
O1 C1 C21 C22 -6(3) . . . . ?
C11 C1 C21 C22 -124(2) . . . . ?
C2 C1 C21 C22 112(2) . . . . ?
O1 C1 C21 C26 175(2) . . . . ?
C11 C1 C21 C26 56(3) . . . . ?
C2 C1 C21 C26 -67(3) . . . . ?
C26 C21 C22 C23 0(4) . . . . ?
C1 C21 C22 C23 -179.3(19) . . . . ?
C21 C22 C23 C24 1(3) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C22 C21 C26 C25 -1(4) . . . . ?
C1 C21 C26 C25 178.6(19) . . . . ?
C24 C25 C26 C21 1(3) . . . . ?
O1 C1 C21A C22A -6(4) . . . . ?
C11 C1 C21A C22A -122(3) . . . . ?
C2 C1 C21A C22A 109(4) . . . . ?
O1 C1 C21A C26A 174(3) . . . . ?
C11 C1 C21A C26A 58(4) . . . . ?
C2 C1 C21A C26A -72(4) . . . . ?
C26A C21A C22A C23A 3(5) . . . . ?
C1 C21A C22A C23A -177(3) . . . . ?
C21A C22A C23A C24A -2(4) . . . . ?
C22A C23A C24A C25A 0(3) . . . . ?
C23A C24A C25A C26A 1(3) . . . . ?
C24A C25A C26A C21A 0(4) . . . . ?
C22A C21A C26A C25A -2(5) . . . . ?
C1 C21A C26A C25A 178(2) . . . . ?
O1 C1 C11 C12 141.4(2) . . . . ?
C21 C1 C11 C12 -97.3(9) . . . . ?
C2 C1 C11 C12 24.8(3) . . . . ?
C21A C1 C11 C12 -105.4(12) . . . . ?
O1 C1 C11 C16 -42.7(2) . . . . ?
C21 C1 C11 C16 78.6(9) . . . . ?
C2 C1 C11 C16 -159.28(18) . . . . ?
C21A C1 C11 C16 70.5(12) . . . . ?
C16 C11 C12 C13 0.8(3) . . . . ?
C1 C11 C12 C13 176.7(2) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
C12 C11 C16 C15 -0.5(3) . . . . ?
C1 C11 C16 C15 -176.7(2) . . . . ?
O1 C1 C2 N1 -45.48(18) . . . . ?
C21 C1 C2 N1 -168.0(8) . . . . ?
C11 C1 C2 N1 73.10(18) . . . . ?
C21A C1 C2 N1 -159.2(10) . . . . ?
O1 C1 C2 C3 75.64(19) . . . . ?
C21 C1 C2 C3 -46.9(8) . . . . ?
C11 C1 C2 C3 -165.78(16) . . . . ?
C21A C1 C2 C3 -38.1(10) . . . . ?
N1 C2 C3 C31 -155.44(17) . . . . ?
C1 C2 C3 C31 89.0(2) . . . . ?
C2 C3 C31 C32 -126.6(2) . . . . ?
C2 C3 C31 C36 55.4(3) . . . . ?
C36 C31 C32 C33 -0.1(3) . . . . ?
C3 C31 C32 C33 -178.10(19) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C32 C31 C36 C35 0.2(3) . . . . ?
C3 C31 C36 C35 178.3(2) . . . . ?
C1 C2 N1 S1 -159.46(12) . . . . ?
C3 C2 N1 S1 79.32(18) . . . . ?
C1 C2 N1 Ta1 35.40(16) . . . . ?
C3 C2 N1 Ta1 -85.82(16) . . . . ?
C2 N1 S1 O3 -176.94(13) . . . . ?
Ta1 N1 S1 O3 -13.29(13) . . . . ?
C2 N1 S1 O2 -45.85(15) . . . . ?
Ta1 N1 S1 O2 117.79(11) . . . . ?
C2 N1 S1 C41 68.92(15) . . . . ?
Ta1 N1 S1 C41 -127.43(10) . . . . ?
O3 S1 C41 C46 -19.1(2) . . . . ?
O2 S1 C41 C46 -145.59(17) . . . . ?
N1 S1 C41 C46 95.23(18) . . . . ?
O3 S1 C41 C42 161.40(16) . . . . ?
O2 S1 C41 C42 34.95(19) . . . . ?
N1 S1 C41 C42 -84.22(18) . . . . ?
C46 C41 C42 C43 -3.5(3) . . . . ?
S1 C41 C42 C43 175.93(16) . . . . ?
C41 C42 C43 C44 1.8(3) . . . . ?
C42 C43 C44 C45 1.6(3) . . . . ?
C42 C43 C44 C47 -178.9(2) . . . . ?
C43 C44 C45 C46 -3.2(3) . . . . ?
C47 C44 C45 C46 177.2(2) . . . . ?
C42 C41 C46 C45 1.9(3) . . . . ?
S1 C41 C46 C45 -177.57(17) . . . . ?
C44 C45 C46 C41 1.5(3) . . . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.089

