# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Moris461
_database_code_depnum_ccdc_archive 'CCDC 1548353'
_audit_update_record             
;
2017-05-14 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Moris461 (Tapas)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H53 N3 Th'
_chemical_formula_weight         783.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Th Th -7.2400 8.8979 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.366(15)
_cell_length_b                   13.578(4)
_cell_length_c                   15.865(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.34(3)
_cell_angle_gamma                90.00
_cell_volume                     3416(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5327
_cell_measurement_theta_min      1.28
_cell_measurement_theta_max      24.14

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    4.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6931
_exptl_absorpt_correction_T_max  0.7784
_exptl_absorpt_process_details   
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_special_details           
;  
 ?  
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_detector_area_resol_mean 95
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            5070
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         24.14
_reflns_number_total             5070
_reflns_number_gt                4331
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius, 2006)'
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.7'
_computing_publication_material  ?

_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     
'calc w=1/[σ²(Fo²)+(0.0000P)²+11.7460P] 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_number_reflns         5070
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_restrained_S_all      1.211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.003

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.794929(16) 0.445736(18) 0.189465(17) 0.02502(9) Uani 1 1 d . . .
N1 N 0.7330(3) 0.4623(4) 0.2987(3) 0.0260(13) Uani 1 1 d . . .
N2 N 0.7227(3) 0.5283(4) 0.4320(3) 0.0273(14) Uani 1 1 d . . .
N3 N 0.6361(3) 0.3931(4) 0.3695(3) 0.0278(14) Uani 1 1 d . . .
C1 C 0.6996(4) 0.4613(5) 0.3634(4) 0.0227(15) Uani 1 1 d . . .
C2 C 0.7002(4) 0.5174(5) 0.5120(4) 0.0280(17) Uani 1 1 d . . .
C3 C 0.7368(5) 0.5699(5) 0.5862(4) 0.0374(19) Uani 1 1 d . . .
H3 H 0.7822 0.6135 0.5861 0.045 Uiso 1 1 calc R . .
C4 C 0.7077(5) 0.5593(6) 0.6614(5) 0.0418(19) Uani 1 1 d . . .
H4 H 0.7347 0.5949 0.7122 0.050 Uiso 1 1 calc R . .
C5 C 0.6420(5) 0.4997(5) 0.6633(5) 0.040(2) Uani 1 1 d . . .
H5 H 0.6229 0.4950 0.7151 0.048 Uiso 1 1 calc R . .
C6 C 0.6010(4) 0.4436(5) 0.5887(4) 0.0317(16) Uani 1 1 d . . .
C7 C 0.5298(5) 0.3863(5) 0.5866(5) 0.0335(18) Uani 1 1 d . . .
H7 H 0.5074 0.3818 0.6362 0.040 Uiso 1 1 calc R . .
C8 C 0.4929(5) 0.3370(5) 0.5124(5) 0.0367(18) Uani 1 1 d . . .
H8 H 0.4436 0.2993 0.5107 0.044 Uiso 1 1 calc R . .
C9 C 0.5250(4) 0.3397(5) 0.4380(5) 0.0345(18) Uani 1 1 d . . .
H9 H 0.4975 0.3047 0.3870 0.041 Uiso 1 1 calc R . .
C10 C 0.5961(4) 0.3930(5) 0.4395(4) 0.0250(16) Uani 1 1 d . . .
C11 C 0.6338(4) 0.4503(5) 0.5140(4) 0.0275(15) Uani 1 1 d . . .
C12 C 0.8621(5) 0.6170(7) 0.4624(6) 0.056(2) Uani 1 1 d . . .
H12A H 0.8678 0.6302 0.5243 0.084 Uiso 1 1 calc R . .
H12B H 0.8912 0.6685 0.4378 0.084 Uiso 1 1 calc R . .
H12C H 0.8870 0.5528 0.4556 0.084 Uiso 1 1 calc R . .
C13 C 0.7691(4) 0.6163(5) 0.4149(5) 0.0310(17) Uani 1 1 d . . .
H13 H 0.7677 0.6134 0.3516 0.037 Uiso 1 1 calc R . .
C14 C 0.7241(5) 0.7124(5) 0.4270(5) 0.042(2) Uani 1 1 d . . .
H14A H 0.6650 0.7090 0.3939 0.063 Uiso 1 1 calc R . .
H14B H 0.7519 0.7679 0.4061 0.063 Uiso 1 1 calc R . .
H14C H 0.7265 0.7217 0.4889 0.063 Uiso 1 1 calc R . .
C15 C 0.6087(5) 0.2159(5) 0.3260(5) 0.043(2) Uani 1 1 d . . .
H15A H 0.6541 0.2055 0.3786 0.065 Uiso 1 1 calc R . .
H15B H 0.6172 0.1723 0.2797 0.065 Uiso 1 1 calc R . .
H15C H 0.5543 0.2013 0.3385 0.065 Uiso 1 1 calc R . .
C16 C 0.6097(5) 0.3227(5) 0.2969(4) 0.0332(18) Uani 1 1 d . . .
H16 H 0.6548 0.3259 0.2643 0.040 Uiso 1 1 calc R . .
C17 C 0.5294(5) 0.3564(6) 0.2323(5) 0.046(2) Uani 1 1 d . . .
H17A H 0.4821 0.3533 0.2599 0.070 Uiso 1 1 calc R . .
H17B H 0.5180 0.3133 0.1812 0.070 Uiso 1 1 calc R . .
H17C H 0.5365 0.4243 0.2144 0.070 Uiso 1 1 calc R . .
C18 C 0.6891(5) 0.3336(6) 0.0976(5) 0.048(2) Uani 1 1 d . . .
H18A H 0.6927 0.2686 0.1252 0.072 Uiso 1 1 calc R . .
H18B H 0.7005 0.3273 0.0400 0.072 Uiso 1 1 calc R . .
H18C H 0.6324 0.3607 0.0914 0.072 Uiso 1 1 calc R . .
C19 C 0.7789(5) 0.5557(6) 0.0331(4) 0.0351(17) Uani 1 1 d . . .
C20 C 0.8426(5) 0.6049(5) 0.0954(5) 0.0354(18) Uani 1 1 d . . .
C21 C 0.8041(5) 0.6481(5) 0.1562(4) 0.0304(17) Uani 1 1 d . . .
C22 C 0.7165(5) 0.6275(5) 0.1314(5) 0.0326(18) Uani 1 1 d . . .
C23 C 0.7017(5) 0.5701(5) 0.0552(5) 0.0381(19) Uani 1 1 d . . .
C24 C 0.6164(5) 0.5432(7) -0.0023(6) 0.064(3) Uani 1 1 d . . .
H24A H 0.6208 0.4809 -0.0320 0.095 Uiso 1 1 calc R . .
H24B H 0.5975 0.5952 -0.0455 0.095 Uiso 1 1 calc R . .
H24C H 0.5758 0.5361 0.0335 0.095 Uiso 1 1 calc R . .
C25 C 0.7908(6) 0.5045(7) -0.0480(5) 0.059(3) Uani 1 1 d . . .
H25A H 0.8462 0.5216 -0.0569 0.088 Uiso 1 1 calc R . .
H25B H 0.7467 0.5259 -0.0984 0.088 Uiso 1 1 calc R . .
H25C H 0.7872 0.4331 -0.0410 0.088 Uiso 1 1 calc R . .
C26 C 0.9315(5) 0.6258(6) 0.0902(6) 0.048(2) Uani 1 1 d . . .
H26A H 0.9682 0.6311 0.1491 0.072 Uiso 1 1 calc R . .
H26B H 0.9329 0.6879 0.0590 0.072 Uiso 1 1 calc R . .
H26C H 0.9514 0.5721 0.0591 0.072 Uiso 1 1 calc R . .
C27 C 0.8496(5) 0.7141(5) 0.2321(5) 0.0405(19) Uani 1 1 d . . .
H27A H 0.8083 0.7418 0.2609 0.061 Uiso 1 1 calc R . .
H27B H 0.8785 0.7676 0.2098 0.061 Uiso 1 1 calc R . .
H27C H 0.8910 0.6749 0.2740 0.061 Uiso 1 1 calc R . .
C28 C 0.6499(5) 0.6651(6) 0.1740(6) 0.050(2) Uani 1 1 d . . .
H28A H 0.6067 0.6143 0.1711 0.075 Uiso 1 1 calc R . .
H28B H 0.6238 0.7244 0.1436 0.075 Uiso 1 1 calc R . .
H28C H 0.6758 0.6812 0.2349 0.075 Uiso 1 1 calc R . .
C29 C 0.9455(5) 0.3498(6) 0.1786(5) 0.040(2) Uani 1 1 d . . .
C30 C 0.8897(5) 0.2714(5) 0.1778(5) 0.041(2) Uani 1 1 d . . .
C31 C 0.8727(5) 0.2671(5) 0.2607(5) 0.0351(19) Uani 1 1 d . . .
C32 C 0.9172(4) 0.3421(6) 0.3126(5) 0.0346(18) Uani 1 1 d . . .
C33 C 0.9629(4) 0.3935(6) 0.2609(6) 0.042(2) Uani 1 1 d . . .
C34 C 1.0237(6) 0.4768(7) 0.2936(7) 0.070(3) Uani 1 1 d . . .
H34A H 1.0158 0.5287 0.2494 0.105 Uiso 1 1 calc R . .
H34B H 1.0817 0.4520 0.3054 0.105 Uiso 1 1 calc R . .
H34C H 1.0131 0.5036 0.3472 0.105 Uiso 1 1 calc R . .
C35 C 0.9902(6) 0.3696(7) 0.1079(6) 0.070(3) Uani 1 1 d . . .
H35A H 0.9488 0.3882 0.0543 0.105 Uiso 1 1 calc R . .
H35B H 1.0201 0.3101 0.0975 0.105 Uiso 1 1 calc R . .
H35C H 1.0306 0.4234 0.1259 0.105 Uiso 1 1 calc R . .
C36 C 0.8599(7) 0.1998(7) 0.1038(6) 0.078(3) Uani 1 1 d . . .
H36A H 0.8198 0.1534 0.1186 0.117 Uiso 1 1 calc R . .
H36B H 0.9083 0.1635 0.0936 0.117 Uiso 1 1 calc R . .
H36C H 0.8322 0.2360 0.0510 0.117 Uiso 1 1 calc R . .
C37 C 0.8209(5) 0.1888(6) 0.2910(7) 0.060(3) Uani 1 1 d . . .
H37A H 0.7948 0.2167 0.3349 0.091 Uiso 1 1 calc R . .
H37B H 0.8575 0.1337 0.3162 0.091 Uiso 1 1 calc R . .
H37C H 0.7768 0.1653 0.2414 0.091 Uiso 1 1 calc R . .
C38 C 0.9214(6) 0.3573(7) 0.4076(5) 0.060(3) Uani 1 1 d . . .
H38A H 0.9559 0.4154 0.4288 0.090 Uiso 1 1 calc R . .
H38B H 0.9467 0.2992 0.4406 0.090 Uiso 1 1 calc R . .
H38C H 0.8643 0.3671 0.4152 0.090 Uiso 1 1 calc R . .


_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
Th1 N1 2.225(5) . ?
Th1 C18 2.488(7) . ?
Th1 C33 2.793(7) . ?
Th1 C32 2.804(7) . ?
Th1 C21 2.808(7) . ?
Th1 C29 2.830(7) . ?
Th1 C22 2.830(7) . ?
Th1 C31 2.841(7) . ?
Th1 C20 2.843(7) . ?
Th1 C23 2.848(7) . ?
Th1 C19 2.851(7) . ?
Th1 C30 2.861(7) . ?
N1 C1 1.277(8) . ?
N2 C2 1.413(8) . ?
N2 C1 1.397(8) . ?
N2 C13 1.477(8) . ?
N3 C1 1.413(8) . ?
N3 C10 1.422(8) . ?
N3 C16 1.477(8) . ?
C2 C3 1.378(10) . ?
C2 C11 1.424(9) . ?
C3 C4 1.397(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.353(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.428(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(10) . ?
C6 C11 1.420(9) . ?
C7 C8 1.358(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.422(9) . ?
C12 C13 1.522(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.533(10) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.523(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.523(10) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C23 1.405(10) . ?
C19 C20 1.415(10) . ?
C19 C25 1.517(10) . ?
C20 C21 1.405(10) . ?
C20 C26 1.505(10) . ?
C21 C22 1.417(10) . ?
C21 C27 1.538(10) . ?
C22 C23 1.408(10) . ?
C22 C28 1.506(10) . ?
C23 C24 1.510(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C33 1.397(11) . ?
C29 C30 1.401(11) . ?
C29 C35 1.508(10) . ?
C30 C31 1.411(10) . ?
C30 C36 1.510(11) . ?
C31 C32 1.396(10) . ?
C31 C37 1.509(10) . ?
C32 C33 1.423(10) . ?
C32 C38 1.506(10) . ?
C33 C34 1.511(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
N1 Th1 C18 97.7(2) . . ?
N1 Th1 C33 107.6(2) . . ?
C18 Th1 C33 123.7(3) . . ?
N1 Th1 C32 83.8(2) . . ?
C18 Th1 C32 112.0(3) . . ?
C33 Th1 C32 29.5(2) . . ?
N1 Th1 C21 95.9(2) . . ?
C18 Th1 C21 123.4(2) . . ?
C33 Th1 C21 103.4(2) . . ?
C32 Th1 C21 124.0(2) . . ?
N1 Th1 C29 131.7(2) . . ?
C18 Th1 C29 100.0(3) . . ?
C33 Th1 C29 28.8(2) . . ?
C32 Th1 C29 47.9(2) . . ?
C21 Th1 C29 110.6(2) . . ?
N1 Th1 C22 84.7(2) . . ?
C18 Th1 C22 98.6(3) . . ?
C33 Th1 C22 132.5(2) . . ?
C32 Th1 C22 148.5(2) . . ?
C21 Th1 C22 29.1(2) . . ?
C29 Th1 C22 135.5(2) . . ?
N1 Th1 C31 91.3(2) . . ?
C18 Th1 C31 83.6(3) . . ?
C33 Th1 C31 47.4(2) . . ?
C32 Th1 C31 28.6(2) . . ?
C21 Th1 C31 150.5(2) . . ?
C29 Th1 C31 47.2(2) . . ?
C22 Th1 C31 175.6(2) . . ?
N1 Th1 C20 124.7(2) . . ?
C18 Th1 C20 113.5(2) . . ?
C33 Th1 C20 92.0(2) . . ?
C32 Th1 C20 120.4(2) . . ?
C21 Th1 C20 28.8(2) . . ?
C29 Th1 C20 87.8(2) . . ?
C22 Th1 C20 47.7(2) . . ?
C31 Th1 C20 134.7(2) . . ?
N1 Th1 C23 105.1(2) . . ?
C18 Th1 C23 76.0(2) . . ?
C33 Th1 C23 138.2(2) . . ?
C32 Th1 C23 167.5(2) . . ?
C21 Th1 C23 47.4(2) . . ?
C29 Th1 C23 122.7(2) . . ?
C22 Th1 C23 28.7(2) . . ?
C31 Th1 C23 155.3(2) . . ?
C20 Th1 C23 47.3(2) . . ?
N1 Th1 C19 131.5(2) . . ?
C18 Th1 C19 84.8(2) . . ?
C33 Th1 C19 110.8(2) . . ?
C32 Th1 C19 139.9(2) . . ?
C21 Th1 C19 47.3(2) . . ?
C29 Th1 C19 94.7(2) . . ?
C22 Th1 C19 47.4(2) . . ?
C31 Th1 C19 136.8(2) . . ?
C20 Th1 C19 28.8(2) . . ?
C23 Th1 C19 28.5(2) . . ?
N1 Th1 C30 119.5(2) . . ?
C18 Th1 C30 76.4(3) . . ?
C33 Th1 C30 47.3(2) . . ?
C32 Th1 C30 47.6(2) . . ?
C21 Th1 C30 137.9(2) . . ?
C29 Th1 C30 28.5(2) . . ?
C22 Th1 C30 155.6(2) . . ?
C31 Th1 C30 28.7(2) . . ?
C20 Th1 C30 111.8(2) . . ?
C23 Th1 C30 129.9(2) . . ?
C19 Th1 C30 108.2(2) . . ?
C1 N1 Th1 173.4(5) . . ?
C2 N2 C1 123.5(5) . . ?
C2 N2 C13 120.6(5) . . ?
C1 N2 C13 115.8(5) . . ?
C1 N3 C10 122.9(5) . . ?
C1 N3 C16 116.6(5) . . ?
C10 N3 C16 120.4(5) . . ?
N1 C1 N2 122.2(6) . . ?
N1 C1 N3 122.1(6) . . ?
N2 C1 N3 115.7(5) . . ?
N2 C2 C3 123.9(6) . . ?
N2 C2 C11 117.1(6) . . ?
C3 C2 C11 119.0(6) . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 121.5(7) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.9(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 122.4(6) . . ?
C7 C6 C11 120.1(7) . . ?
C5 C6 C11 117.4(7) . . ?
C8 C7 C6 119.0(6) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 122.4(7) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 119.6(7) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 N3 122.8(6) . . ?
C9 C10 C11 119.8(6) . . ?
N3 C10 C11 117.3(6) . . ?
C6 C11 C10 118.8(6) . . ?
C6 C11 C2 120.5(6) . . ?
C10 C11 C2 120.6(6) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C12 114.2(6) . . ?
N2 C13 C14 112.4(6) . . ?
C12 C13 C14 112.7(6) . . ?
N2 C13 H13 105.6 . . ?
C12 C13 H13 105.6 . . ?
C14 C13 H13 105.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C15 113.7(6) . . ?
N3 C16 C17 111.5(6) . . ?
C15 C16 C17 114.7(6) . . ?
N3 C16 H16 105.3 . . ?
C15 C16 H16 105.3 . . ?
C17 C16 H16 105.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Th1 C18 H18A 109.5 . . ?
Th1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Th1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C19 C20 108.2(7) . . ?
C23 C19 C25 126.0(7) . . ?
C20 C19 C25 125.5(7) . . ?
C23 C19 Th1 75.6(4) . . ?
C20 C19 Th1 75.3(4) . . ?
C25 C19 Th1 119.7(5) . . ?
C21 C20 C19 107.3(7) . . ?
C21 C20 C26 124.3(7) . . ?
C19 C20 C26 127.3(7) . . ?
C21 C20 Th1 74.2(4) . . ?
C19 C20 Th1 75.9(4) . . ?
C26 C20 Th1 124.6(5) . . ?
C20 C21 C22 108.8(6) . . ?
C20 C21 C27 124.6(7) . . ?
C22 C21 C27 126.4(6) . . ?
C20 C21 Th1 77.0(4) . . ?
C22 C21 Th1 76.3(4) . . ?
C27 C21 Th1 117.5(4) . . ?
C23 C22 C21 107.1(6) . . ?
C23 C22 C28 125.7(7) . . ?
C21 C22 C28 127.1(7) . . ?
C23 C22 Th1 76.4(4) . . ?
C21 C22 Th1 74.6(4) . . ?
C28 C22 Th1 118.0(5) . . ?
C22 C23 C19 108.5(6) . . ?
C22 C23 C24 126.0(8) . . ?
C19 C23 C24 124.7(7) . . ?
C22 C23 Th1 74.9(4) . . ?
C19 C23 Th1 75.8(4) . . ?
C24 C23 Th1 123.5(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C29 C30 108.2(6) . . ?
C33 C29 C35 126.5(8) . . ?
C30 C29 C35 124.3(8) . . ?
C33 C29 Th1 74.2(4) . . ?
C30 C29 Th1 77.0(4) . . ?
C35 C29 Th1 123.6(5) . . ?
C31 C30 C29 107.5(7) . . ?
C31 C30 C36 126.7(8) . . ?
C29 C30 C36 125.5(8) . . ?
C31 C30 Th1 74.9(4) . . ?
C29 C30 Th1 74.5(4) . . ?
C36 C30 Th1 120.5(6) . . ?
C32 C31 C30 109.0(7) . . ?
C32 C31 C37 125.3(7) . . ?
C30 C31 C37 125.6(8) . . ?
C32 C31 Th1 74.2(4) . . ?
C30 C31 Th1 76.5(4) . . ?
C37 C31 Th1 119.7(5) . . ?
C31 C32 C33 106.8(7) . . ?
C31 C32 C38 125.3(7) . . ?
C33 C32 C38 127.6(8) . . ?
C31 C32 Th1 77.1(4) . . ?
C33 C32 Th1 74.8(4) . . ?
C38 C32 Th1 118.4(5) . . ?
C29 C33 C32 108.4(7) . . ?
C29 C33 C34 127.1(8) . . ?
C32 C33 C34 124.3(8) . . ?
C29 C33 Th1 77.1(4) . . ?
C32 C33 Th1 75.7(4) . . ?
C34 C33 Th1 116.6(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.14
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.854
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_Moris508
_database_code_depnum_ccdc_archive 'CCDC 1548354'
_audit_update_record             
;
2017-05-14 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Moris508 (Tapas)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H55 N3 Th'
_chemical_formula_sum            'C40 H55 N3 Th'
_chemical_formula_weight         809.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Th Th -7.2400 8.8979 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   35.983(5)
_cell_length_b                   9.933(3)
_cell_length_c                   22.307(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.310(15)
_cell_angle_gamma                90.00
_cell_volume                     7376(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6370
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      24.67

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3248
_exptl_absorpt_coefficient_mu    4.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3746
_exptl_absorpt_correction_T_max  0.7107
_exptl_absorpt_process_details   
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_special_details           
;  
 ?  
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_detector_area_resol_mean 95
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            6261
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         24.70
_reflns_number_total             6261
_reflns_number_gt                4970
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius, 2006)'
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.7'
_computing_publication_material  ?

_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     
'calc w=1/[σ²(Fo²)+(0.0581P)²+66.5262P] 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_number_reflns         6261
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.855342(8) -0.04036(3) 0.182263(13) 0.02478(12) Uani 1 1 d . . .
N1 N 0.88164(19) -0.1579(7) 0.2732(3) 0.0275(15) Uani 1 1 d . . .
N2 N 0.9287(2) -0.3214(8) 0.3390(3) 0.0361(18) Uani 1 1 d . . .
N3 N 0.8759(2) -0.2500(7) 0.3674(3) 0.0302(16) Uani 1 1 d . . .
C1 C 0.8939(2) -0.2344(9) 0.3224(4) 0.0291(19) Uani 1 1 d . . .
C2 C 0.9598(2) -0.2734(10) 0.3974(4) 0.034(2) Uani 1 1 d . . .
C3 C 0.9918(3) -0.1988(11) 0.3965(5) 0.045(2) Uani 1 1 d . . .
H3 H 0.9937 -0.1776 0.3561 0.053 Uiso 1 1 calc R . .
C4 C 1.0216(3) -0.1539(13) 0.4536(5) 0.059(3) Uani 1 1 d . . .
H4 H 1.0438 -0.1040 0.4524 0.071 Uiso 1 1 calc R . .
C5 C 1.0185(3) -0.1824(14) 0.5120(5) 0.065(4) Uani 1 1 d . . .
H5 H 1.0382 -0.1487 0.5511 0.078 Uiso 1 1 calc R . .
C6 C 0.9871(3) -0.2599(14) 0.5141(5) 0.061(3) Uani 1 1 d . . .
H6 H 0.9858 -0.2808 0.5548 0.073 Uiso 1 1 calc R . .
C7 C 0.9572(2) -0.3079(10) 0.4573(4) 0.038(2) Uani 1 1 d . . .
C8 C 0.9226(3) -0.3894(11) 0.4559(4) 0.045(2) Uani 1 1 d . . .
C9 C 0.9286(4) -0.4954(12) 0.5001(6) 0.058(3) Uani 1 1 d . . .
H9 H 0.9546 -0.5103 0.5324 0.069 Uiso 1 1 calc R . .
C10 C 0.8967(4) -0.5793(13) 0.4970(6) 0.070(4) Uani 1 1 d . . .
H10 H 0.9011 -0.6516 0.5267 0.083 Uiso 1 1 calc R . .
C11 C 0.8585(4) -0.5567(12) 0.4502(6) 0.061(3) Uani 1 1 d . . .
H11 H 0.8366 -0.6129 0.4478 0.073 Uiso 1 1 calc R . .
C12 C 0.8530(3) -0.4488(11) 0.4066(5) 0.046(2) Uani 1 1 d . . .
H12 H 0.8271 -0.4345 0.3738 0.055 Uiso 1 1 calc R . .
C13 C 0.8843(2) -0.3624(10) 0.4102(4) 0.035(2) Uani 1 1 d . . .
C14 C 0.9404(3) -0.3713(10) 0.2864(4) 0.040(2) Uani 1 1 d . . .
H14 H 0.9484 -0.2944 0.2649 0.047 Uiso 1 1 calc R . .
C15 C 0.9051(3) -0.4474(12) 0.2372(5) 0.053(3) Uani 1 1 d . . .
H15A H 0.8974 -0.5220 0.2588 0.080 Uiso 1 1 calc R . .
H15B H 0.9129 -0.4830 0.2027 0.080 Uiso 1 1 calc R . .
H15C H 0.8822 -0.3861 0.2184 0.080 Uiso 1 1 calc R . .
C16 C 0.9753(3) -0.4694(14) 0.3148(6) 0.068(4) Uani 1 1 d . . .
H16A H 0.9993 -0.4202 0.3424 0.102 Uiso 1 1 calc R . .
H16B H 0.9807 -0.5133 0.2795 0.102 Uiso 1 1 calc R . .
H16C H 0.9685 -0.5376 0.3406 0.102 Uiso 1 1 calc R . .
C17 C 0.8557(3) -0.1312(10) 0.3810(4) 0.038(2) Uani 1 1 d . . .
H17 H 0.8520 -0.0649 0.3454 0.046 Uiso 1 1 calc R . .
C18 C 0.8147(3) -0.1577(11) 0.3820(5) 0.045(2) Uani 1 1 d . . .
H18A H 0.7980 -0.2043 0.3422 0.067 Uiso 1 1 calc R . .
H18B H 0.8020 -0.0720 0.3851 0.067 Uiso 1 1 calc R . .
H18C H 0.8173 -0.2139 0.4195 0.067 Uiso 1 1 calc R . .
C19 C 0.8824(3) -0.0641(11) 0.4439(5) 0.050(3) Uani 1 1 d . . .
H19A H 0.8863 -0.1253 0.4802 0.075 Uiso 1 1 calc R . .
H19B H 0.8696 0.0190 0.4501 0.075 Uiso 1 1 calc R . .
H19C H 0.9085 -0.0427 0.4418 0.075 Uiso 1 1 calc R . .
C20 C 0.8990(3) -0.1317(12) 0.1279(5) 0.050(3) Uani 1 1 d . . .
H20A H 0.9265 -0.0987 0.1502 0.076 Uiso 1 1 calc R . .
H20B H 0.8888 -0.1019 0.0826 0.076 Uiso 1 1 calc R . .
H20C H 0.8989 -0.2303 0.1295 0.076 Uiso 1 1 calc R . .
C21 C 0.7736(2) -0.0312(10) 0.0934(4) 0.034(2) Uani 1 1 d . . .
C22 C 0.7730(2) -0.0909(9) 0.1506(4) 0.0303(19) Uani 1 1 d . . .
C23 C 0.7902(2) -0.2225(10) 0.1557(4) 0.034(2) Uani 1 1 d . . .
C24 C 0.8020(2) -0.2398(9) 0.1028(4) 0.0323(19) Uani 1 1 d . . .
C25 C 0.7918(2) -0.1221(10) 0.0644(4) 0.0317(19) Uani 1 1 d . . .
C26 C 0.7969(3) -0.1070(12) 0.0006(4) 0.049(3) Uani 1 1 d . . .
H26A H 0.7932 -0.0124 -0.0128 0.074 Uiso 1 1 calc R . .
H26B H 0.7768 -0.1623 -0.0323 0.074 Uiso 1 1 calc R . .
H26C H 0.8239 -0.1365 0.0056 0.074 Uiso 1 1 calc R . .
C27 C 0.7520(3) 0.0953(11) 0.0626(5) 0.050(3) Uani 1 1 d . . .
H27A H 0.7558 0.1636 0.0961 0.074 Uiso 1 1 calc R . .
H27B H 0.7233 0.0762 0.0404 0.074 Uiso 1 1 calc R . .
H27C H 0.7629 0.1286 0.0312 0.074 Uiso 1 1 calc R . .
C28 C 0.7561(3) -0.0325(11) 0.1968(5) 0.046(2) Uani 1 1 d . . .
H28A H 0.7773 -0.0272 0.2402 0.069 Uiso 1 1 calc R . .
H28B H 0.7343 -0.0900 0.1981 0.069 Uiso 1 1 calc R . .
H28C H 0.7457 0.0580 0.1824 0.069 Uiso 1 1 calc R . .
C29 C 0.7911(3) -0.3272(10) 0.2058(5) 0.045(2) Uani 1 1 d . . .
H29A H 0.8184 -0.3627 0.2266 0.068 Uiso 1 1 calc R . .
H29B H 0.7727 -0.4009 0.1845 0.068 Uiso 1 1 calc R . .
H29C H 0.7827 -0.2858 0.2385 0.068 Uiso 1 1 calc R . .
C30 C 0.8167(3) -0.3703(11) 0.0841(5) 0.049(3) Uani 1 1 d . . .
H30A H 0.8408 -0.3525 0.0748 0.074 Uiso 1 1 calc R . .
H30B H 0.7957 -0.4080 0.0455 0.074 Uiso 1 1 calc R . .
H30C H 0.8233 -0.4347 0.1200 0.074 Uiso 1 1 calc R . .
C31 C 0.8490(2) 0.2362(8) 0.2010(4) 0.033(2) Uani 1 1 d . . .
C32 C 0.8641(3) 0.2303(9) 0.1501(4) 0.035(2) Uani 1 1 d . . .
C33 C 0.9039(3) 0.1839(9) 0.1780(4) 0.036(2) Uani 1 1 d . . .
C34 C 0.9130(3) 0.1591(9) 0.2444(4) 0.037(2) Uani 1 1 d . . .
C35 C 0.8795(3) 0.1923(9) 0.2584(4) 0.035(2) Uani 1 1 d . . .
C36 C 0.8768(4) 0.1996(11) 0.3242(4) 0.055(3) Uani 1 1 d . . .
H36A H 0.8490 0.1837 0.3198 0.082 Uiso 1 1 calc R . .
H36B H 0.8854 0.2889 0.3430 0.082 Uiso 1 1 calc R . .
H36C H 0.8943 0.1309 0.3526 0.082 Uiso 1 1 calc R . .
C37 C 0.8104(3) 0.3040(11) 0.1977(6) 0.053(3) Uani 1 1 d . . .
H37A H 0.7943 0.3288 0.1527 0.080 Uiso 1 1 calc R . .
H37B H 0.8169 0.3851 0.2247 0.080 Uiso 1 1 calc R . .
H37C H 0.7950 0.2418 0.2135 0.080 Uiso 1 1 calc R . .
C38 C 0.8438(3) 0.2765(11) 0.0808(4) 0.050(3) Uani 1 1 d . . .
H38A H 0.8422 0.2013 0.0516 0.074 Uiso 1 1 calc R . .
H38B H 0.8593 0.3501 0.0724 0.074 Uiso 1 1 calc R . .
H38C H 0.8166 0.3082 0.0735 0.074 Uiso 1 1 calc R . .
C39 C 0.9331(3) 0.1793(12) 0.1439(6) 0.059(3) Uani 1 1 d . . .
H39A H 0.9558 0.1211 0.1681 0.088 Uiso 1 1 calc R . .
H39B H 0.9429 0.2704 0.1414 0.088 Uiso 1 1 calc R . .
H39C H 0.9194 0.1435 0.1000 0.088 Uiso 1 1 calc R . .
C40 C 0.9538(3) 0.1100(13) 0.2929(5) 0.062(3) Uani 1 1 d . . .
H40A H 0.9499 0.0613 0.3282 0.093 Uiso 1 1 calc R . .
H40B H 0.9714 0.1875 0.3105 0.093 Uiso 1 1 calc R . .
H40C H 0.9661 0.0499 0.2708 0.093 Uiso 1 1 calc R . .


_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
Th1 N1 2.217(7) . ?
Th1 C20 2.492(9) . ?
Th1 C31 2.801(8) . ?
Th1 C35 2.803(8) . ?
Th1 C22 2.819(7) . ?
Th1 C34 2.822(8) . ?
Th1 C32 2.831(9) . ?
Th1 C23 2.841(8) . ?
Th1 C33 2.855(9) . ?
Th1 C21 2.857(8) . ?
Th1 C24 2.857(8) . ?
Th1 C25 2.870(8) . ?
N1 C1 1.268(10) . ?
N2 C2 1.439(11) . ?
N2 C1 1.449(10) . ?
N2 C14 1.474(11) . ?
N3 C1 1.395(10) . ?
N3 C13 1.425(11) . ?
N3 C17 1.477(12) . ?
C2 C3 1.377(13) . ?
C2 C7 1.418(11) . ?
C3 C4 1.391(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.476(13) . ?
C8 C13 1.394(12) . ?
C8 C9 1.402(14) . ?
C9 C10 1.399(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.410(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(13) . ?
C12 H12 0.9500 . ?
C14 C16 1.525(14) . ?
C14 C15 1.528(14) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.509(12) . ?
C17 C19 1.520(13) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.408(12) . ?
C21 C22 1.415(12) . ?
C21 C27 1.499(13) . ?
C22 C23 1.432(13) . ?
C22 C28 1.499(12) . ?
C23 C24 1.409(11) . ?
C23 C29 1.517(12) . ?
C24 C25 1.413(13) . ?
C24 C30 1.518(13) . ?
C25 C26 1.509(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C35 1.402(12) . ?
C31 C32 1.433(13) . ?
C31 C37 1.521(12) . ?
C32 C33 1.406(12) . ?
C32 C38 1.508(12) . ?
C33 C34 1.412(13) . ?
C33 C39 1.513(13) . ?
C34 C35 1.393(13) . ?
C34 C40 1.535(13) . ?
C35 C36 1.510(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
N1 Th1 C20 97.2(3) . . ?
N1 Th1 C31 114.2(2) . . ?
C20 Th1 C31 122.1(3) . . ?
N1 Th1 C35 87.3(3) . . ?
C20 Th1 C35 119.1(3) . . ?
C31 Th1 C35 29.0(3) . . ?
N1 Th1 C22 100.3(2) . . ?
C20 Th1 C22 127.6(3) . . ?
C31 Th1 C22 94.3(2) . . ?
C35 Th1 C22 110.7(3) . . ?
N1 Th1 C34 86.6(2) . . ?
C20 Th1 C34 90.7(3) . . ?
C31 Th1 C34 47.5(3) . . ?
C35 Th1 C34 28.7(3) . . ?
C22 Th1 C34 139.0(3) . . ?
N1 Th1 C32 133.0(2) . . ?
C20 Th1 C32 94.1(3) . . ?
C31 Th1 C32 29.5(3) . . ?
C35 Th1 C32 48.1(3) . . ?
C22 Th1 C32 108.2(3) . . ?
C34 Th1 C32 47.6(2) . . ?
N1 Th1 C23 83.5(2) . . ?
C20 Th1 C23 106.9(3) . . ?
C31 Th1 C23 123.2(2) . . ?
C35 Th1 C23 133.9(2) . . ?
C22 Th1 C23 29.3(3) . . ?
C34 Th1 C23 160.8(3) . . ?
C32 Th1 C23 135.6(3) . . ?
N1 Th1 C33 112.8(2) . . ?
C20 Th1 C33 76.2(3) . . ?
C31 Th1 C33 47.6(2) . . ?
C35 Th1 C33 47.5(2) . . ?
C22 Th1 C33 136.8(3) . . ?
C34 Th1 C33 28.8(3) . . ?
C32 Th1 C33 28.6(2) . . ?
C23 Th1 C33 163.2(3) . . ?
N1 Th1 C21 128.4(2) . . ?
C20 Th1 C21 110.3(3) . . ?
C31 Th1 C21 87.2(3) . . ?
C35 Th1 C21 113.3(3) . . ?
C22 Th1 C21 28.9(2) . . ?
C34 Th1 C21 133.6(3) . . ?
C32 Th1 C21 88.7(3) . . ?
C23 Th1 C21 47.5(3) . . ?
C33 Th1 C21 115.7(3) . . ?
N1 Th1 C24 98.9(2) . . ?
C20 Th1 C24 81.1(3) . . ?
C31 Th1 C24 134.3(2) . . ?
C35 Th1 C24 158.1(3) . . ?
C22 Th1 C24 47.6(2) . . ?
C34 Th1 C24 170.6(3) . . ?
C32 Th1 C24 127.9(2) . . ?
C23 Th1 C24 28.6(2) . . ?
C33 Th1 C24 142.7(2) . . ?
C21 Th1 C24 47.1(3) . . ?
N1 Th1 C25 127.2(3) . . ?
C20 Th1 C25 83.2(3) . . ?
C31 Th1 C25 109.4(3) . . ?
C35 Th1 C25 138.1(3) . . ?
C22 Th1 C25 47.4(2) . . ?
C34 Th1 C25 146.1(3) . . ?
C32 Th1 C25 99.4(3) . . ?
C23 Th1 C25 47.2(2) . . ?
C33 Th1 C25 118.4(3) . . ?
C21 Th1 C25 28.5(3) . . ?
C24 Th1 C25 28.6(3) . . ?
C1 N1 Th1 173.9(6) . . ?
C2 N2 C1 109.5(7) . . ?
C2 N2 C14 118.2(6) . . ?
C1 N2 C14 118.5(7) . . ?
C1 N3 C13 122.1(7) . . ?
C1 N3 C17 117.3(7) . . ?
C13 N3 C17 119.0(7) . . ?
N1 C1 N3 125.8(7) . . ?
N1 C1 N2 124.2(7) . . ?
N3 C1 N2 110.0(7) . . ?
C3 C2 C7 119.9(8) . . ?
C3 C2 N2 122.2(8) . . ?
C7 C2 N2 117.8(8) . . ?
C2 C3 C4 121.1(9) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.5(10) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.4(10) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 121.1(10) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 118.0(9) . . ?
C6 C7 C8 124.0(8) . . ?
C2 C7 C8 118.0(8) . . ?
C13 C8 C9 120.3(10) . . ?
C13 C8 C7 120.2(8) . . ?
C9 C8 C7 119.5(9) . . ?
C10 C9 C8 120.5(11) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.0(10) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 118.6(10) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 121.9(10) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C8 C13 C12 118.5(9) . . ?
C8 C13 N3 122.7(8) . . ?
C12 C13 N3 118.8(8) . . ?
N2 C14 C16 108.9(8) . . ?
N2 C14 C15 109.1(7) . . ?
C16 C14 C15 108.2(9) . . ?
N2 C14 H14 110.2 . . ?
C16 C14 H14 110.2 . . ?
C15 C14 H14 110.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 115.1(8) . . ?
N3 C17 C19 110.6(7) . . ?
C18 C17 C19 110.0(7) . . ?
N3 C17 H17 106.9 . . ?
C18 C17 H17 106.9 . . ?
C19 C17 H17 106.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Th1 C20 H20A 109.5 . . ?
Th1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Th1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 108.3(8) . . ?
C25 C21 C27 125.2(8) . . ?
C22 C21 C27 125.6(8) . . ?
C25 C21 Th1 76.3(4) . . ?
C22 C21 Th1 74.1(4) . . ?
C27 C21 Th1 124.2(6) . . ?
C21 C22 C23 107.5(8) . . ?
C21 C22 C28 127.4(8) . . ?
C23 C22 C28 125.0(8) . . ?
C21 C22 Th1 77.1(4) . . ?
C23 C22 Th1 76.2(4) . . ?
C28 C22 Th1 114.9(6) . . ?
C24 C23 C22 107.6(8) . . ?
C24 C23 C29 127.2(9) . . ?
C22 C23 C29 125.0(8) . . ?
C24 C23 Th1 76.3(5) . . ?
C22 C23 Th1 74.5(5) . . ?
C29 C23 Th1 119.8(6) . . ?
C23 C24 C25 108.4(8) . . ?
C23 C24 C30 125.6(8) . . ?
C25 C24 C30 125.3(8) . . ?
C23 C24 Th1 75.1(5) . . ?
C25 C24 Th1 76.2(5) . . ?
C30 C24 Th1 122.7(6) . . ?
C21 C25 C24 108.1(7) . . ?
C21 C25 C26 127.8(9) . . ?
C24 C25 C26 123.9(8) . . ?
C21 C25 Th1 75.2(5) . . ?
C24 C25 Th1 75.2(5) . . ?
C26 C25 Th1 119.7(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C31 C32 108.0(7) . . ?
C35 C31 C37 124.5(9) . . ?
C32 C31 C37 126.4(8) . . ?
C35 C31 Th1 75.6(5) . . ?
C32 C31 Th1 76.4(5) . . ?
C37 C31 Th1 123.5(6) . . ?
C33 C32 C31 107.0(8) . . ?
C33 C32 C38 124.7(8) . . ?
C31 C32 C38 128.1(8) . . ?
C33 C32 Th1 76.6(5) . . ?
C31 C32 Th1 74.1(5) . . ?
C38 C32 Th1 119.4(6) . . ?
C32 C33 C34 108.2(8) . . ?
C32 C33 C39 124.9(9) . . ?
C34 C33 C39 126.4(9) . . ?
C32 C33 Th1 74.7(5) . . ?
C34 C33 Th1 74.3(5) . . ?
C39 C33 Th1 122.9(6) . . ?
C35 C34 C33 108.5(8) . . ?
C35 C34 C40 126.4(9) . . ?
C33 C34 C40 125.0(9) . . ?
C35 C34 Th1 74.9(5) . . ?
C33 C34 Th1 76.9(5) . . ?
C40 C34 Th1 116.8(7) . . ?
C34 C35 C31 108.3(8) . . ?
C34 C35 C36 127.5(9) . . ?
C31 C35 C36 123.8(9) . . ?
C34 C35 Th1 76.4(5) . . ?
C31 C35 Th1 75.4(5) . . ?
C36 C35 Th1 120.6(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.70
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.191
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.166
####################################################################### 
# 
# 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_Moris521
_database_code_depnum_ccdc_archive 'CCDC 1548355'
_audit_update_record             
;
2017-05-14 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Moris521 (Shani)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H23 N3'
_chemical_formula_sum            'C19 H23 N3'
_chemical_formula_weight         293.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.280(4)
_cell_length_b                   9.292(4)
_cell_length_c                   10.039(4)
_cell_angle_alpha                95.99(9)
_cell_angle_beta                 100.975(13)
_cell_angle_gamma                98.546(15)
_cell_volume                     832.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2700
_cell_measurement_theta_min      2.09
_cell_measurement_theta_max      24.84

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             316
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9652
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_process_details   
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_special_details           
;  
 ?  
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_detector_area_resol_mean 95
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            2824
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         24.84
_reflns_number_total             2824
_reflns_number_gt                2008
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius, 2006)'
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.7'
_computing_publication_material  ?

_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     
'calc w=1/[σ²(Fo²)+(0.0758P)²+0.0881P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2824
_refine_ls_number_parameters     207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7698(2) 0.50557(19) 0.1880(2) 0.0864(6) Uani 1 1 d . . .
H1 H 0.683(3) 0.531(3) 0.178(2) 0.098(8) Uiso 1 1 d . . .
N2 N 0.89386(14) 0.32111(15) 0.25526(15) 0.0543(4) Uani 1 1 d . . .
N3 N 0.63572(14) 0.27115(15) 0.20845(15) 0.0554(4) Uani 1 1 d . . .
C1 C 0.76573(19) 0.37474(19) 0.21430(18) 0.0589(5) Uani 1 1 d . . .
C2 C 1.03432(18) 0.4275(2) 0.30132(19) 0.0608(5) Uani 1 1 d . . .
H2 H 1.0075 0.5182 0.3411 0.073 Uiso 1 1 calc R . .
C3 C 1.1102(3) 0.4678(3) 0.1865(3) 0.0946(7) Uani 1 1 d . . .
H3A H 1.1512 0.3858 0.1526 0.142 Uiso 1 1 calc R . .
H3B H 1.1887 0.5505 0.2201 0.142 Uiso 1 1 calc R . .
H3C H 1.0388 0.4926 0.1137 0.142 Uiso 1 1 calc R . .
C4 C 1.1381(2) 0.3773(2) 0.4149(2) 0.0781(6) Uani 1 1 d . . .
H4A H 1.0843 0.3473 0.4829 0.117 Uiso 1 1 calc R . .
H4B H 1.2180 0.4567 0.4560 0.117 Uiso 1 1 calc R . .
H4C H 1.1781 0.2961 0.3781 0.117 Uiso 1 1 calc R . .
C5 C 0.50029(19) 0.2819(2) 0.1082(2) 0.0646(5) Uani 1 1 d . . .
H5 H 0.4644 0.3725 0.1349 0.078 Uiso 1 1 calc R . .
C6 C 0.5359(3) 0.2844(3) -0.0326(2) 0.0843(6) Uani 1 1 d . . .
H6A H 0.6032 0.3733 -0.0333 0.126 Uiso 1 1 calc R . .
H6B H 0.4457 0.2803 -0.0991 0.126 Uiso 1 1 calc R . .
H6C H 0.5815 0.2013 -0.0545 0.126 Uiso 1 1 calc R . .
C7 C 0.3809(2) 0.1505(2) 0.1064(2) 0.0814(6) Uani 1 1 d . . .
H7A H 0.4192 0.0616 0.0888 0.122 Uiso 1 1 calc R . .
H7B H 0.2956 0.1523 0.0359 0.122 Uiso 1 1 calc R . .
H7C H 0.3523 0.1545 0.1936 0.122 Uiso 1 1 calc R . .
C8 C 0.89430(17) 0.16805(18) 0.25342(17) 0.0522(4) Uani 1 1 d . . .
C9 C 0.98507(19) 0.1023(2) 0.18106(19) 0.0631(5) Uani 1 1 d . . .
H9 H 1.0385 0.1569 0.1283 0.076 Uiso 1 1 calc R . .
C10 C 0.9975(2) -0.0425(2) 0.1858(2) 0.0732(6) Uani 1 1 d . . .
H10 H 1.0601 -0.0848 0.1372 0.088 Uiso 1 1 calc R . .
C11 C 0.9187(2) -0.1250(2) 0.2614(2) 0.0790(6) Uani 1 1 d . . .
H11 H 0.9275 -0.2231 0.2649 0.095 Uiso 1 1 calc R . .
C12 C 0.8267(2) -0.0615(2) 0.3322(2) 0.0701(5) Uani 1 1 d . . .
H12 H 0.7723 -0.1178 0.3831 0.084 Uiso 1 1 calc R . .
C13 C 0.81269(17) 0.08442(19) 0.32988(17) 0.0549(5) Uani 1 1 d . . .
C14 C 0.71218(17) 0.15015(19) 0.40524(18) 0.0573(5) Uani 1 1 d . . .
C15 C 0.7005(2) 0.1204(2) 0.5357(2) 0.0751(6) Uani 1 1 d . . .
H15 H 0.7593 0.0588 0.5784 0.090 Uiso 1 1 calc R . .
C16 C 0.6027(3) 0.1811(3) 0.6028(2) 0.0881(7) Uani 1 1 d . . .
H16 H 0.5949 0.1598 0.6899 0.106 Uiso 1 1 calc R . .
C17 C 0.5173(2) 0.2728(3) 0.5404(2) 0.0832(7) Uani 1 1 d . . .
H17 H 0.4517 0.3142 0.5858 0.100 Uiso 1 1 calc R . .
C18 C 0.5271(2) 0.3042(2) 0.4123(2) 0.0699(5) Uani 1 1 d . . .
H18 H 0.4691 0.3677 0.3715 0.084 Uiso 1 1 calc R . .
C19 C 0.62275(17) 0.24210(19) 0.34287(18) 0.0574(5) Uani 1 1 d . . .


_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
N1 C1 1.267(2) . ?
N1 H1 0.86(2) . ?
N2 C1 1.365(2) . ?
N2 C8 1.421(2) . ?
N2 C2 1.477(2) . ?
N3 C1 1.415(2) . ?
N3 C19 1.427(2) . ?
N3 C5 1.476(2) . ?
C2 C4 1.507(3) . ?
C2 C3 1.512(3) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.513(3) . ?
C5 C7 1.519(3) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.380(3) . ?
C8 C13 1.392(2) . ?
C9 C10 1.373(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.469(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.391(3) . ?
C15 C16 1.379(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9300 . ?

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
C1 N1 H1 111.9(16) . . ?
C1 N2 C8 121.77(14) . . ?
C1 N2 C2 117.91(14) . . ?
C8 N2 C2 120.32(13) . . ?
C1 N3 C19 110.36(15) . . ?
C1 N3 C5 117.72(15) . . ?
C19 N3 C5 119.12(14) . . ?
N1 C1 N2 120.98(17) . . ?
N1 C1 N3 126.08(17) . . ?
N2 C1 N3 112.92(15) . . ?
N2 C2 C4 111.27(16) . . ?
N2 C2 C3 113.86(16) . . ?
C4 C2 C3 112.10(17) . . ?
N2 C2 H2 106.3 . . ?
C4 C2 H2 106.3 . . ?
C3 C2 H2 106.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 109.64(15) . . ?
N3 C5 C7 109.05(17) . . ?
C6 C5 C7 109.93(18) . . ?
N3 C5 H5 109.4 . . ?
C6 C5 H5 109.4 . . ?
C7 C5 H5 109.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.98(16) . . ?
C9 C8 N2 119.26(17) . . ?
C13 C8 N2 121.63(16) . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.12(19) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 121.6(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 118.88(18) . . ?
C12 C13 C14 120.82(18) . . ?
C8 C13 C14 120.29(16) . . ?
C15 C14 C19 118.71(18) . . ?
C15 C14 C13 122.06(18) . . ?
C19 C14 C13 119.21(16) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 119.86(18) . . ?
C18 C19 N3 122.11(18) . . ?
C14 C19 N3 118.02(16) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        24.84
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.119
_refine_diff_density_rms         0.028
