# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1841778'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Americium(III) Diethyldithiobarbamate'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Am1 (C5 H10 N S2)3 (C12 H8 N2)'
_chemical_formula_sum            'C27 H38 Am N5 S6'
_chemical_formula_weight         867.98

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Am Am -7.8986 4.5125 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9165(8)
_cell_length_b                   10.5877(5)
_cell_length_c                   18.5943(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.9730(10)
_cell_angle_gamma                90
_cell_volume                     3305.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    45952
_cell_measurement_theta_min      2.207
_cell_measurement_theta_max      26.372

_exptl_crystal_description       rods
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.725
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Imus microfocused'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            45952
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6760
_reflns_number_gt                6117
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       smart
_computing_cell_refinement       'smart saint'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+4.9645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6760
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0443
_refine_ls_wR_factor_gt          0.0425
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.005
_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
Am1 Am 0.25126(2) 0.03186(2) 0.87017(2) 0.01565(4) Uani 1 1 d . . . . .
S4 S 0.10908(4) 0.12286(7) 0.78834(4) 0.02064(14) Uani 1 1 d . . . . .
S6 S 0.39909(5) -0.00264(7) 0.80625(4) 0.02547(16) Uani 1 1 d . . . . .
S3 S 0.24798(4) 0.29120(7) 0.82396(4) 0.02385(15) Uani 1 1 d . . . . .
S2 S 0.14231(4) -0.16805(8) 0.90505(4) 0.02658(16) Uani 1 1 d . . . . .
S1 S 0.30722(5) -0.14400(8) 0.97694(5) 0.03209(18) Uani 1 1 d . . . . .
S5 S 0.25563(5) -0.14957(8) 0.75624(5) 0.03424(19) Uani 1 1 d . . . . .
N4 N 0.10346(14) 0.3706(2) 0.76801(13) 0.0227(5) Uani 1 1 d . . . . .
N2 N 0.18562(14) 0.1389(2) 0.97376(13) 0.0236(5) Uani 1 1 d . . . . .
N5 N 0.39755(14) -0.2036(2) 0.71804(13) 0.0222(5) Uani 1 1 d . . . . .
N1 N 0.34740(14) 0.1444(2) 0.97044(12) 0.0214(5) Uani 1 1 d . . . . .
N3 N 0.22524(14) -0.3567(2) 0.97396(13) 0.0250(5) Uani 1 1 d . . . . .
C11 C 0.23194(18) 0.1996(3) 1.02781(15) 0.0234(6) Uani 1 1 d . . . . .
C3 C 0.4490(2) 0.2505(3) 1.08452(17) 0.0319(7) Uani 1 1 d . . . . .
H3A H 0.4837 0.2863 1.1231 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1168(2) 0.2554(3) 1.08547(17) 0.0341(8) Uani 1 1 d . . . . .
H8A H 0.0928 0.2959 1.1229 0.041 Uiso 1 1 calc R U . . .
C12 C 0.31713(18) 0.2000(3) 1.02692(15) 0.0219(6) Uani 1 1 d . . . . .
C18 C 0.14900(16) 0.2735(3) 0.79129(14) 0.0186(6) Uani 1 1 d . . . . .
C2 C 0.47914(19) 0.1934(3) 1.02824(17) 0.0314(7) Uani 1 1 d . . . . .
H2A H 0.5350 0.1884 1.0271 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1340(2) 0.5007(3) 0.76470(18) 0.0304(7) Uani 1 1 d . . . . .
H19A H 0.1846 0.5081 0.7973 0.036 Uiso 1 1 calc R U . . .
H19B H 0.0953 0.5600 0.7821 0.036 Uiso 1 1 calc R U . . .
C13 C 0.22428(17) -0.2360(3) 0.95403(15) 0.0229(6) Uani 1 1 d . . . . .
C21 C 0.01730(17) 0.3564(3) 0.74628(17) 0.0278(7) Uani 1 1 d . . . . .
H21A H 0.0067 0.2740 0.7218 0.033 Uiso 1 1 calc R U . . .
H21B H -0.0015 0.4238 0.7115 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2002(2) 0.2596(3) 1.08590(15) 0.0277(7) Uani 1 1 d . . . . .
C4 C 0.36627(19) 0.2560(3) 1.08525(15) 0.0265(7) Uani 1 1 d . . . . .
C10 C 0.10753(18) 0.1358(3) 0.97653(17) 0.0292(7) Uani 1 1 d . . . . .
H10A H 0.0750 0.0922 0.9393 0.035 Uiso 1 1 calc R U . . .
C23 C 0.35545(17) -0.1273(3) 0.75558(15) 0.0215(6) Uani 1 1 d . . . . .
C9 C 0.0708(2) 0.1935(3) 1.03155(18) 0.0337(8) Uani 1 1 d . . . . .
H9A H 0.0147 0.1896 1.0312 0.040 Uiso 1 1 calc R U . . .
C16 C 0.29670(18) -0.4156(3) 1.01334(17) 0.0287(7) Uani 1 1 d . . . . .
H16A H 0.2803 -0.4854 1.0438 0.034 Uiso 1 1 calc R U . . .
H16B H 0.3255 -0.3523 1.0458 0.034 Uiso 1 1 calc R U . . .
C1 C 0.42622(18) 0.1422(3) 0.97205(17) 0.0274(7) Uani 1 1 d . . . . .
H1A H 0.4479 0.1035 0.9327 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3522(2) -0.4670(3) 0.96204(19) 0.0351(8) Uani 1 1 d . . . . .
H17A H 0.3993 -0.5040 0.9901 0.053 Uiso 1 1 calc R U . . .
H17B H 0.3686 -0.3981 0.9319 0.053 Uiso 1 1 calc R U . . .
H17C H 0.3244 -0.5319 0.9310 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1537(2) -0.4362(3) 0.96370(19) 0.0339(8) Uani 1 1 d . . . . .
H14A H 0.1690 -0.5248 0.9553 0.041 Uiso 1 1 calc R U . . .
H14B H 0.1182 -0.4071 0.9207 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2517(2) 0.3191(3) 1.14211(16) 0.0351(8) Uani 1 1 d . . . . .
H6A H 0.2296 0.3616 1.1800 0.042 Uiso 1 1 calc R U . . .
C22 C -0.0279(2) 0.3639(4) 0.8115(2) 0.0408(9) Uani 1 1 d . . . . .
H22A H -0.0850 0.3541 0.7959 0.061 Uiso 1 1 calc R U . . .
H22B H -0.0181 0.4460 0.8352 0.061 Uiso 1 1 calc R U . . .
H22C H -0.0099 0.2963 0.8456 0.061 Uiso 1 1 calc R U . . .
C27 C 0.36129(19) -0.3126(3) 0.67748(17) 0.0299(7) Uani 1 1 d . . . . .
H27A H 0.3895 -0.3281 0.6347 0.036 Uiso 1 1 calc R U . . .
H27B H 0.3050 -0.2932 0.6600 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3650(2) -0.4302(3) 0.7236(2) 0.0461(10) Uani 1 1 d . . . . .
H26A H 0.3402 -0.5006 0.6950 0.069 Uiso 1 1 calc R U . . .
H26B H 0.3365 -0.4155 0.7657 0.069 Uiso 1 1 calc R U . . .
H26C H 0.4208 -0.4507 0.7401 0.069 Uiso 1 1 calc R U . . .
C5 C 0.3310(2) 0.3160(3) 1.14231(17) 0.0345(8) Uani 1 1 d . . . . .
H5A H 0.3642 0.3543 1.1811 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5009(2) -0.1175(4) 0.64881(19) 0.0400(8) Uani 1 1 d . . . . .
H25A H 0.5586 -0.1086 0.6492 0.060 Uiso 1 1 calc R U . . .
H25B H 0.4763 -0.0336 0.6482 0.060 Uiso 1 1 calc R U . . .
H25C H 0.4789 -0.1646 0.6056 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1481(2) 0.5369(3) 0.68869(19) 0.0395(8) Uani 1 1 d . . . . .
H20A H 0.1687 0.6233 0.6887 0.059 Uiso 1 1 calc R U . . .
H20B H 0.0978 0.5319 0.6566 0.059 Uiso 1 1 calc R U . . .
H20C H 0.1868 0.4788 0.6715 0.059 Uiso 1 1 calc R U . . .
C24 C 0.48355(17) -0.1881(3) 0.71606(17) 0.0280(7) Uani 1 1 d . . . . .
H24A H 0.5091 -0.2724 0.7170 0.034 Uiso 1 1 calc R U . . .
H24B H 0.5068 -0.1413 0.7596 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1102(2) -0.4294(4) 1.0302(2) 0.0456(9) Uani 1 1 d . . . . .
H15A H 0.0621 -0.4816 1.0227 0.068 Uiso 1 1 calc R U . . .
H15B H 0.0954 -0.3416 1.0385 0.068 Uiso 1 1 calc R U . . .
H15C H 0.1451 -0.4605 1.0724 0.068 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
Am1 N2 2.598(2) . ?
Am1 N1 2.609(2) . ?
Am1 S1 2.8015(8) . ?
Am1 S4 2.8530(7) . ?
Am1 S5 2.8673(8) . ?
Am1 S3 2.8757(8) . ?
Am1 S6 2.9193(8) . ?
Am1 S2 2.9304(8) . ?
Am1 C13 3.295(3) . ?
Am1 C18 3.328(3) . ?
Am1 C23 3.376(3) . ?
Am1 C11 3.476(3) . ?
S4 C18 1.730(3) . ?
S6 C23 1.733(3) . ?
S3 C18 1.721(3) . ?
S2 C13 1.721(3) . ?
S1 C13 1.719(3) . ?
S5 C23 1.707(3) . ?
N4 C18 1.326(4) . ?
N4 C21 1.472(4) . ?
N4 C19 1.475(4) . ?
N2 C10 1.329(4) . ?
N2 C11 1.358(4) . ?
N5 C23 1.330(4) . ?
N5 C24 1.469(4) . ?
N5 C27 1.472(4) . ?
N1 C1 1.330(4) . ?
N1 C12 1.357(4) . ?
N3 C13 1.331(4) . ?
N3 C14 1.467(4) . ?
N3 C16 1.474(4) . ?
C11 C7 1.414(4) . ?
C11 C12 1.443(4) . ?
C3 C2 1.360(5) . ?
C3 C4 1.402(5) . ?
C8 C9 1.361(5) . ?
C8 C7 1.411(5) . ?
C12 C4 1.415(4) . ?
C2 C1 1.400(4) . ?
C19 C20 1.511(5) . ?
C21 C22 1.512(5) . ?
C7 C6 1.423(5) . ?
C4 C5 1.428(4) . ?
C10 C9 1.400(4) . ?
C16 C17 1.518(4) . ?
C14 C15 1.516(5) . ?
C6 C5 1.342(5) . ?
C27 C26 1.508(5) . ?
C25 C24 1.516(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Am1 N1 63.65(8) . . ?
N2 Am1 S1 84.41(6) . . ?
N1 Am1 S1 70.70(5) . . ?
N2 Am1 S4 80.76(6) . . ?
N1 Am1 S4 129.71(5) . . ?
S1 Am1 S4 142.46(2) . . ?
N2 Am1 S5 153.12(6) . . ?
N1 Am1 S5 139.85(5) . . ?
S1 Am1 S5 92.38(3) . . ?
S4 Am1 S5 85.86(2) . . ?
N2 Am1 S3 79.07(6) . . ?
N1 Am1 S3 76.41(5) . . ?
S1 Am1 S3 147.03(2) . . ?
S4 Am1 S3 62.21(2) . . ?
S5 Am1 S3 114.85(3) . . ?
N2 Am1 S6 145.18(6) . . ?
N1 Am1 S6 81.81(5) . . ?
S1 Am1 S6 88.45(2) . . ?
S4 Am1 S6 122.24(2) . . ?
S5 Am1 S6 61.00(2) . . ?
S3 Am1 S6 89.10(2) . . ?
N2 Am1 S2 79.29(6) . . ?
N1 Am1 S2 121.74(5) . . ?
S1 Am1 S2 62.01(2) . . ?
S4 Am1 S2 81.36(2) . . ?
S5 Am1 S2 75.70(2) . . ?
S3 Am1 S2 139.99(2) . . ?
S6 Am1 S2 126.34(2) . . ?
N2 Am1 C13 85.90(7) . . ?
N1 Am1 C13 99.51(7) . . ?
S1 Am1 C13 31.44(5) . . ?
S4 Am1 C13 112.76(5) . . ?
S5 Am1 C13 77.91(5) . . ?
S3 Am1 C13 164.70(5) . . ?
S6 Am1 C13 105.06(5) . . ?
S2 Am1 C13 31.41(5) . . ?
N2 Am1 C18 75.24(7) . . ?
N1 Am1 C18 102.09(7) . . ?
S1 Am1 C18 159.43(5) . . ?
S4 Am1 C18 31.33(5) . . ?
S5 Am1 C18 104.36(5) . . ?
S3 Am1 C18 31.13(5) . . ?
S6 Am1 C18 109.99(5) . . ?
S2 Am1 C18 110.22(5) . . ?
C13 Am1 C18 140.89(7) . . ?
N2 Am1 C23 171.39(7) . . ?
N1 Am1 C23 110.56(7) . . ?
S1 Am1 C23 87.60(5) . . ?
S4 Am1 C23 107.63(5) . . ?
S5 Am1 C23 30.35(5) . . ?
S3 Am1 C23 106.29(5) . . ?
S6 Am1 C23 30.89(5) . . ?
S2 Am1 C23 99.78(5) . . ?
C13 Am1 C23 88.97(7) . . ?
C18 Am1 C23 112.88(7) . . ?
N2 Am1 C11 19.85(7) . . ?
N1 Am1 C11 43.80(7) . . ?
S1 Am1 C11 78.48(5) . . ?
S4 Am1 C11 96.76(5) . . ?
S5 Am1 C11 168.16(5) . . ?
S3 Am1 C11 76.34(5) . . ?
S6 Am1 C11 125.46(5) . . ?
S2 Am1 C11 93.23(5) . . ?
C13 Am1 C11 90.46(7) . . ?
C18 Am1 C11 83.22(6) . . ?
C23 Am1 C11 153.75(7) . . ?
C18 S4 Am1 89.65(9) . . ?
C23 S6 Am1 89.26(10) . . ?
C18 S3 Am1 89.09(10) . . ?
C13 S2 Am1 86.05(10) . . ?
C13 S1 Am1 90.31(10) . . ?
C23 S5 Am1 91.54(10) . . ?
C18 N4 C21 121.8(2) . . ?
C18 N4 C19 123.0(2) . . ?
C21 N4 C19 115.1(2) . . ?
C10 N2 C11 118.0(3) . . ?
C10 N2 Am1 122.3(2) . . ?
C11 N2 Am1 119.66(18) . . ?
C23 N5 C24 122.7(2) . . ?
C23 N5 C27 122.0(2) . . ?
C24 N5 C27 115.3(2) . . ?
C1 N1 C12 117.5(3) . . ?
C1 N1 Am1 122.97(19) . . ?
C12 N1 Am1 119.34(18) . . ?
C13 N3 C14 122.2(3) . . ?
C13 N3 C16 121.8(3) . . ?
C14 N3 C16 115.8(2) . . ?
N2 C11 C7 122.6(3) . . ?
N2 C11 C12 118.7(2) . . ?
C7 C11 C12 118.7(3) . . ?
N2 C11 Am1 40.49(13) . . ?
C7 C11 Am1 163.1(2) . . ?
C12 C11 Am1 78.20(16) . . ?
C2 C3 C4 119.6(3) . . ?
C9 C8 C7 120.1(3) . . ?
N1 C12 C4 122.2(3) . . ?
N1 C12 C11 118.6(3) . . ?
C4 C12 C11 119.1(3) . . ?
N1 C12 Am1 40.79(14) . . ?
C4 C12 Am1 162.8(2) . . ?
C11 C12 Am1 77.85(16) . . ?
N4 C18 S3 122.2(2) . . ?
N4 C18 S4 119.7(2) . . ?
S3 C18 S4 118.10(16) . . ?
N4 C18 Am1 172.19(19) . . ?
S3 C18 Am1 59.78(8) . . ?
S4 C18 Am1 59.02(8) . . ?
C3 C2 C1 118.7(3) . . ?
N4 C19 C20 111.8(3) . . ?
N3 C13 S1 119.6(2) . . ?
N3 C13 S2 122.1(2) . . ?
S1 C13 S2 118.38(17) . . ?
N3 C13 Am1 164.0(2) . . ?
S1 C13 Am1 58.24(9) . . ?
S2 C13 Am1 62.54(9) . . ?
N4 C21 C22 110.8(3) . . ?
C11 C7 C8 117.0(3) . . ?
C11 C7 C6 120.3(3) . . ?
C8 C7 C6 122.7(3) . . ?
C3 C4 C12 118.0(3) . . ?
C3 C4 C5 122.3(3) . . ?
C12 C4 C5 119.8(3) . . ?
N2 C10 C9 123.3(3) . . ?
N2 C10 Am1 38.94(15) . . ?
C9 C10 Am1 162.2(2) . . ?
N5 C23 S5 120.9(2) . . ?
N5 C23 S6 121.9(2) . . ?
S5 C23 S6 117.25(17) . . ?
N5 C23 Am1 171.3(2) . . ?
S5 C23 Am1 58.11(8) . . ?
S6 C23 Am1 59.84(8) . . ?
C8 C9 C10 118.9(3) . . ?
N3 C16 C17 111.8(3) . . ?
N1 C1 C2 123.9(3) . . ?
N1 C1 Am1 38.51(14) . . ?
C2 C1 Am1 162.1(2) . . ?
N3 C14 C15 109.9(3) . . ?
C5 C6 C7 120.9(3) . . ?
N5 C27 C26 111.7(3) . . ?
C6 C5 C4 121.1(3) . . ?
N5 C24 C25 111.5(3) . . ?

_refine_diff_density_max         2.117
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.091

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_t2
_database_code_depnum_ccdc_archive 'CCDC 1841780'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         Cf(C5H10NS2)3(C12H8N2)CH3CN
_chemical_formula_sum            'C29 H41 Cf N6 S6'
_chemical_formula_weight         916.10

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cf Cf -6.6561 5.0785 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4360(12)
_cell_length_b                   34.561(4)
_cell_length_c                   11.3259(14)
_cell_angle_alpha                90
_cell_angle_beta                 117.142(3)
_cell_angle_gamma                90
_cell_volume                     3635.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    52304
_cell_measurement_theta_min      2.105
_cell_measurement_theta_max      27.601

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             1796
_exptl_transmission_factor_min   0.850
_exptl_transmission_factor_max   0.898
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.703
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Imus microfocused'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            52304
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8401
_reflns_number_gt                6151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       smart
_computing_cell_refinement       'smart saint'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+11.0240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8401
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_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
Cf1 Cf 0.27688(3) 0.11312(2) 0.46773(2) 0.03574(9) Uani 1 1 d . . . . .
S4 S 0.5631(2) 0.11155(7) 0.6641(2) 0.0538(5) Uani 1 1 d . . . . .
S5 S 0.0796(2) 0.07904(7) 0.22684(19) 0.0468(5) Uani 1 1 d . . . . .
S6 S 0.3319(2) 0.13735(7) 0.7272(2) 0.0487(5) Uani 1 1 d . . . . .
S7 S 0.3786(2) 0.05049(6) 0.36081(19) 0.0452(5) Uani 1 1 d . . . . .
S2 S 0.2252(4) 0.19228(7) 0.4118(3) 0.0751(8) Uani 1 1 d . . . . .
S1 S 0.3749(3) 0.14715(7) 0.2956(3) 0.0664(7) Uani 1 1 d . . . . .
N4 N 0.2174(6) 0.05617(17) 0.5759(6) 0.0352(13) Uani 1 1 d . . . . .
N3 N 0.0278(7) 0.11611(17) 0.4619(6) 0.0398(14) Uani 1 1 d . . . . .
C18 C -0.0107(7) 0.0867(2) 0.5202(7) 0.0336(15) Uani 1 1 d . . . . .
C17 C 0.0494(8) 0.0254(2) 0.6422(7) 0.0357(16) Uani 1 1 d . . . . .
C16 C -0.0671(9) 0.1442(2) 0.4047(8) 0.048(2) Uani 1 1 d . . . . .
H16A H -0.0400 0.1651 0.3663 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3055(8) 0.0273(2) 0.6325(7) 0.0422(18) Uani 1 1 d . . . . .
H15A H 0.3948 0.0273 0.6291 0.051 Uiso 1 1 calc R U . . .
N2 N 0.6064(7) 0.1330(2) 0.9052(6) 0.0505(17) Uani 1 1 d . . . . .
N1 N 0.2091(7) 0.0438(2) 0.1015(6) 0.0449(16) Uani 1 1 d . . . . .
C14 C 0.0889(8) 0.0555(2) 0.5806(6) 0.0337(15) Uani 1 1 d . . . . .
C13 C 0.2211(8) 0.0561(2) 0.2166(7) 0.0418(18) Uani 1 1 d . . . . .
C12 C 0.2779(9) -0.0031(2) 0.6969(8) 0.0464(19) Uani 1 1 d . . . . .
H12A H 0.3471 -0.0230 0.7374 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1489(9) -0.0041(2) 0.7011(7) 0.0446(19) Uani 1 1 d . . . . .
H11A H 0.1275 -0.0248 0.7442 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5090(8) 0.1278(2) 0.7791(8) 0.0426(18) Uani 1 1 d . . . . .
C9 C -0.1814(9) 0.0537(3) 0.5792(8) 0.051(2) Uani 1 1 d . . . . .
H9A H -0.2731 0.0531 0.5777 0.061 Uiso 1 1 calc R U . . .
C8 C 0.0780(9) 0.0509(3) -0.0240(8) 0.057(2) Uani 1 1 d . . . . .
H8A H -0.0067 0.0522 -0.0066 0.069 Uiso 1 1 calc R U . . .
H8B H 0.0632 0.0293 -0.0864 0.069 Uiso 1 1 calc R U . . .
C7 C -0.1461(8) 0.0857(2) 0.5184(7) 0.0425(18) Uani 1 1 d . . . . .
C6 C -0.0903(9) 0.0251(2) 0.6371(7) 0.0446(19) Uani 1 1 d . . . . .
H6A H -0.1174 0.0042 0.6755 0.053 Uiso 1 1 calc R U . . .
C5 C -0.2435(9) 0.1158(3) 0.4537(8) 0.053(2) Uani 1 1 d . . . . .
H5A H -0.3366 0.1158 0.4494 0.064 Uiso 1 1 calc R U . . .
C4 C 0.3240(10) 0.0246(3) 0.0868(9) 0.058(2) Uani 1 1 d . . . . .
H4A H 0.4176 0.0335 0.1581 0.069 Uiso 1 1 calc R U . . .
H4B H 0.3197 0.0322 0.0008 0.069 Uiso 1 1 calc R U . . .
C19 C 0.5608(11) 0.1426(3) 1.0070(9) 0.067(3) Uani 1 1 d . . . . .
H19A H 0.4717 0.1583 0.9661 0.081 Uiso 1 1 calc R U . . .
H19B H 0.6364 0.1584 1.0771 0.081 Uiso 1 1 calc R U . . .
C3 C 0.7605(9) 0.1267(3) 0.9534(10) 0.068(3) Uani 1 1 d . . . . .
H3A H 0.7761 0.1090 0.8924 0.082 Uiso 1 1 calc R U . . .
H3B H 0.8014 0.1144 1.0421 0.082 Uiso 1 1 calc R U . . .
C2 C 0.0911(12) 0.0882(3) -0.0855(10) 0.079(3) Uani 1 1 d . . . . .
H2A H 0.0035 0.0925 -0.1688 0.119 Uiso 1 1 calc R U . . .
H2B H 0.1743 0.0869 -0.1037 0.119 Uiso 1 1 calc R U . . .
H2C H 0.1042 0.1096 -0.0244 0.119 Uiso 1 1 calc R U . . .
C1 C 0.3162(12) -0.0193(3) 0.0926(12) 0.079(3) Uani 1 1 d . . . . .
H1A H 0.3964 -0.0308 0.0822 0.118 Uiso 1 1 calc R U . . .
H1B H 0.2248 -0.0284 0.0209 0.118 Uiso 1 1 calc R U . . .
H1C H 0.3225 -0.0271 0.1783 0.118 Uiso 1 1 calc R U . . .
N6 N 0.2806(10) 0.2185(2) 0.2191(9) 0.078(3) Uani 1 1 d . . . . .
C30 C -0.2035(10) 0.1449(3) 0.3973(9) 0.061(3) Uani 1 1 d . . . . .
H30A H -0.2679 0.1656 0.3534 0.073 Uiso 1 1 calc R U . . .
C29 C 0.2935(10) 0.1891(3) 0.2995(9) 0.056(2) Uani 1 1 d . . . . .
C27 C 0.5338(18) 0.1074(4) 1.0681(13) 0.109(5) Uani 1 1 d . . . . .
H27A H 0.5036 0.1151 1.1349 0.163 Uiso 1 1 calc R U . . .
H27B H 0.6224 0.0921 1.1104 0.163 Uiso 1 1 calc R U . . .
H27C H 0.4578 0.0919 0.9993 0.163 Uiso 1 1 calc R U . . .
C26 C 0.2145(17) 0.2559(3) 0.2255(14) 0.100(4) Uani 1 1 d . . . . .
H26A H 0.2690 0.2771 0.2105 0.120 Uiso 1 1 calc R U . . .
H26B H 0.2236 0.2591 0.3159 0.120 Uiso 1 1 calc R U . . .
C25 C 0.322(2) 0.2132(4) 0.1066(16) 0.112(5) Uani 1 1 d . . . . .
C24 C 0.8375(13) 0.1652(4) 0.9624(18) 0.129(6) Uani 1 1 d . . . . .
H24A H 0.9407 0.1604 0.9950 0.193 Uiso 1 1 calc R U . . .
H24B H 0.8230 0.1825 1.0237 0.193 Uiso 1 1 calc R U . . .
H24C H 0.7980 0.1771 0.8743 0.193 Uiso 1 1 calc R U . . .
C23 C 0.0606(18) 0.2595(4) 0.1280(17) 0.131(6) Uani 1 1 d . . . . .
H22A H 0.0242 0.2848 0.1383 0.197 Uiso 1 1 calc R U . . .
H22B H 0.0052 0.2390 0.1432 0.197 Uiso 1 1 calc R U . . .
H22C H 0.0506 0.2572 0.0379 0.197 Uiso 1 1 calc R U . . .
C21 C 0.712(3) 0.2561(6) 1.170(2) 0.188(10) Uani 1 1 d . . . . .
N5 N 0.757(3) 0.2333(6) 1.245(2) 0.253(13) Uani 1 1 d . . . . .
C20 C 0.660(3) 0.2839(7) 1.063(3) 0.259(15) Uani 1 1 d . . . . .
H20A H 0.7421 0.2943 1.0521 0.389 Uiso 1 1 calc R U . . .
H20B H 0.6113 0.3051 1.0829 0.389 Uiso 1 1 calc R U . . .
H20C H 0.5931 0.2712 0.9802 0.389 Uiso 1 1 calc R U . . .
C22A C 0.212(2) 0.1921(7) -0.008(2) 0.068(6) Uani 0.5 1 d . . P A 1
H22D H 0.2430 0.1897 -0.0770 0.102 Uiso 0.5 1 calc R U P A 1
H22E H 0.1204 0.2063 -0.0431 0.102 Uiso 0.5 1 calc R U P A 1
H22F H 0.1982 0.1663 0.0205 0.102 Uiso 0.5 1 calc R U P A 1
C22B C 0.457(5) 0.2332(14) 0.167(6) 0.28(4) Uani 0.5 1 d . . P A 2
H22G H 0.5008 0.2332 0.1067 0.413 Uiso 0.5 1 calc R U P A 2
H22H H 0.5219 0.2201 0.2501 0.413 Uiso 0.5 1 calc R U P A 2
H22I H 0.4418 0.2599 0.1866 0.413 Uiso 0.5 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cf1 N4 2.541(6) . ?
Cf1 N3 2.572(7) . ?
Cf1 S4 2.795(2) . ?
Cf1 S2 2.805(2) . ?
Cf1 S5 2.819(2) . ?
Cf1 S1 2.838(2) . ?
Cf1 S6 2.851(2) . ?
Cf1 S7 2.907(2) . ?
Cf1 C10 3.281(8) . ?
Cf1 C13 3.286(8) . ?
Cf1 C29 3.295(8) . ?
Cf1 C14 3.425(7) . ?
S4 C10 1.733(8) . ?
S5 C13 1.725(8) . ?
S6 C10 1.696(8) . ?
S7 C13 1.720(8) . ?
S2 C29 1.722(9) . ?
S1 C29 1.690(9) . ?
N4 C15 1.309(9) . ?
N4 C14 1.366(9) . ?
N3 C16 1.325(9) . ?
N3 C18 1.368(9) . ?
C18 C7 1.404(10) . ?
C18 C14 1.436(10) . ?
C17 C11 1.389(11) . ?
C17 C14 1.415(10) . ?
C17 C6 1.432(11) . ?
C16 C30 1.388(12) . ?
C15 C12 1.384(11) . ?
N2 C10 1.335(10) . ?
N2 C3 1.460(11) . ?
N2 C19 1.471(12) . ?
N1 C13 1.323(9) . ?
N1 C4 1.444(10) . ?
N1 C8 1.477(10) . ?
C12 C11 1.368(12) . ?
C9 C6 1.319(12) . ?
C9 C7 1.438(11) . ?
C8 C2 1.500(14) . ?
C7 C5 1.404(11) . ?
C5 C30 1.356(13) . ?
C4 C1 1.524(14) . ?
C19 C27 1.487(15) . ?
C3 C24 1.532(15) . ?
N6 C29 1.330(11) . ?
N6 C26 1.482(15) . ?
N6 C25 1.531(16) . ?
C26 C23 1.482(19) . ?
C25 C22B 1.43(5) . ?
C25 C22A 1.48(2) . ?
C21 N5 1.09(2) . ?
C21 C20 1.45(3) . ?

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 Cf1 N3 64.99(18) . . ?
N4 Cf1 S4 90.50(14) . . ?
N3 Cf1 S4 136.22(14) . . ?
N4 Cf1 S2 143.18(14) . . ?
N3 Cf1 S2 82.35(15) . . ?
S4 Cf1 S2 102.96(9) . . ?
N4 Cf1 S5 84.95(14) . . ?
N3 Cf1 S5 73.06(14) . . ?
S4 Cf1 S5 143.68(6) . . ?
S2 Cf1 S5 102.04(8) . . ?
N4 Cf1 S1 153.71(14) . . ?
N3 Cf1 S1 129.99(14) . . ?
S4 Cf1 S1 88.01(8) . . ?
S2 Cf1 S1 62.15(7) . . ?
S5 Cf1 S1 80.86(8) . . ?
N4 Cf1 S6 73.09(14) . . ?
N3 Cf1 S6 74.97(14) . . ?
S4 Cf1 S6 62.98(6) . . ?
S2 Cf1 S6 82.75(7) . . ?
S5 Cf1 S6 146.65(6) . . ?
S1 Cf1 S6 128.33(8) . . ?
N4 Cf1 S7 80.80(14) . . ?
N3 Cf1 S7 125.18(14) . . ?
S4 Cf1 S7 81.74(6) . . ?
S2 Cf1 S7 134.53(7) . . ?
S5 Cf1 S7 61.96(6) . . ?
S1 Cf1 S7 73.01(7) . . ?
S6 Cf1 S7 135.07(6) . . ?
N4 Cf1 C10 79.91(19) . . ?
N3 Cf1 C10 105.27(19) . . ?
S4 Cf1 C10 31.87(15) . . ?
S2 Cf1 C10 93.62(15) . . ?
S5 Cf1 C10 163.77(14) . . ?
S1 Cf1 C10 110.69(15) . . ?
S6 Cf1 C10 31.12(14) . . ?
S7 Cf1 C10 109.41(14) . . ?
N4 Cf1 C13 88.12(19) . . ?
N3 Cf1 C13 102.93(19) . . ?
S4 Cf1 C13 112.36(14) . . ?
S2 Cf1 C13 116.70(15) . . ?
S5 Cf1 C13 31.66(14) . . ?
S1 Cf1 C13 68.34(15) . . ?
S6 Cf1 C13 160.24(15) . . ?
S7 Cf1 C13 31.50(14) . . ?
C10 Cf1 C13 140.86(19) . . ?
N4 Cf1 C29 170.1(2) . . ?
N3 Cf1 C29 105.8(2) . . ?
S4 Cf1 C29 99.00(17) . . ?
S2 Cf1 C29 31.52(17) . . ?
S5 Cf1 C29 88.91(16) . . ?
S1 Cf1 C29 30.87(17) . . ?
S6 Cf1 C29 108.85(17) . . ?
S7 Cf1 C29 103.10(17) . . ?
C10 Cf1 C29 106.9(2) . . ?
C13 Cf1 C29 90.7(2) . . ?
N4 Cf1 C14 20.33(17) . . ?
N3 Cf1 C14 44.66(18) . . ?
S4 Cf1 C14 106.14(13) . . ?
S2 Cf1 C14 124.55(13) . . ?
S5 Cf1 C14 80.14(12) . . ?
S1 Cf1 C14 160.86(13) . . ?
S6 Cf1 C14 70.51(12) . . ?
S7 Cf1 C14 95.92(12) . . ?
C10 Cf1 C14 87.53(18) . . ?
C13 Cf1 C14 93.96(17) . . ?
C29 Cf1 C14 150.4(2) . . ?
C10 S4 Cf1 89.7(3) . . ?
C13 S5 Cf1 89.3(3) . . ?
C10 S6 Cf1 88.6(3) . . ?
C13 S7 Cf1 86.5(3) . . ?
C29 S2 Cf1 90.1(3) . . ?
C29 S1 Cf1 89.7(3) . . ?
C15 N4 C14 116.8(6) . . ?
C15 N4 Cf1 123.7(5) . . ?
C14 N4 Cf1 119.4(4) . . ?
C16 N3 C18 117.4(7) . . ?
C16 N3 Cf1 124.3(5) . . ?
C18 N3 Cf1 118.3(4) . . ?
N3 C18 C7 121.8(7) . . ?
N3 C18 C14 118.6(6) . . ?
C7 C18 C14 119.5(7) . . ?
N3 C18 Cf1 41.2(3) . . ?
C7 C18 Cf1 162.9(5) . . ?
C14 C18 Cf1 77.4(4) . . ?
C11 C17 C14 117.0(7) . . ?
C11 C17 C6 122.6(7) . . ?
C14 C17 C6 120.3(7) . . ?
N3 C16 C30 124.1(8) . . ?
N3 C16 Cf1 37.5(4) . . ?
C30 C16 Cf1 161.5(6) . . ?
N4 C15 C12 124.7(8) . . ?
N4 C15 Cf1 37.9(4) . . ?
C12 C15 Cf1 162.4(6) . . ?
C10 N2 C3 123.5(7) . . ?
C10 N2 C19 120.5(7) . . ?
C3 N2 C19 115.8(7) . . ?
C13 N1 C4 123.5(7) . . ?
C13 N1 C8 121.6(7) . . ?
C4 N1 C8 114.8(6) . . ?
N4 C14 C17 122.9(7) . . ?
N4 C14 C18 118.6(6) . . ?
C17 C14 C18 118.5(6) . . ?
N4 C14 Cf1 40.2(3) . . ?
C17 C14 Cf1 163.0(5) . . ?
C18 C14 Cf1 78.4(4) . . ?
N1 C13 S7 121.2(6) . . ?
N1 C13 S5 121.1(6) . . ?
S7 C13 S5 117.7(4) . . ?
N1 C13 Cf1 161.2(6) . . ?
S7 C13 Cf1 62.0(2) . . ?
S5 C13 Cf1 59.1(2) . . ?
C11 C12 C15 118.8(7) . . ?
C12 C11 C17 119.8(7) . . ?
N2 C10 S6 121.5(6) . . ?
N2 C10 S4 119.9(6) . . ?
S6 C10 S4 118.7(5) . . ?
N2 C10 Cf1 178.1(6) . . ?
S6 C10 Cf1 60.3(2) . . ?
S4 C10 Cf1 58.4(2) . . ?
C6 C9 C7 122.1(8) . . ?
N1 C8 C2 110.5(8) . . ?
C5 C7 C18 118.3(7) . . ?
C5 C7 C9 122.5(8) . . ?
C18 C7 C9 119.2(7) . . ?
C9 C6 C17 120.3(8) . . ?
C30 C5 C7 119.3(8) . . ?
N1 C4 C1 112.9(8) . . ?
N2 C19 C27 112.2(9) . . ?
N2 C3 C24 110.5(9) . . ?
C29 N6 C26 122.5(10) . . ?
C29 N6 C25 119.9(9) . . ?
C26 N6 C25 117.3(9) . . ?
C5 C30 C16 119.0(8) . . ?
N6 C29 S1 122.2(8) . . ?
N6 C29 S2 120.6(8) . . ?
S1 C29 S2 117.2(5) . . ?
N6 C29 Cf1 171.7(7) . . ?
S1 C29 Cf1 59.4(3) . . ?
S2 C29 Cf1 58.3(2) . . ?
N6 C26 C23 114.0(11) . . ?
C22B C25 N6 98(3) . . ?
C22A C25 N6 112.7(14) . . ?
N5 C21 C20 173(3) . . ?

_refine_diff_density_max         2.093
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.152

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1841779'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Curium diethyldithiocarbamate'
_chemical_name_common            Curium(III)(Et2DTC)3phen
_chemical_melting_point          'not measured'
_chemical_formula_moiety         Cm(C5H10S2N)3(C12H8N2)
_chemical_formula_sum            'C27 H38 Cm N5 S6'
_chemical_formula_weight         872.98

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cm Cm -7.3250 4.6980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0129(11)
_cell_length_b                   10.6573(7)
_cell_length_c                   18.7412(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.3710(13)
_cell_angle_gamma                90
_cell_volume                     3377.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    50672
_cell_measurement_theta_min      2.187
_cell_measurement_theta_max      27.410

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             1708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.810
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6935
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Photon 100'
_diffrn_measurement_method       '0.5 wide w/exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            50663
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.567
_diffrn_reflns_theta_max         27.410
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7666
_reflns_number_gt                6713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       smart
_computing_cell_refinement       'smart saint'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXP-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXCIF-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+1.1259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7666
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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_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
Cm1 Cm 0.25024(2) 0.52977(2) 0.36715(2) 0.03233(4) Uani 1 1 d . . . . .
S1 S 0.10964(4) 0.61914(7) 0.28723(5) 0.04321(17) Uani 1 1 d . . . . .
S2 S 0.24682(4) 0.78610(7) 0.32161(5) 0.04649(18) Uani 1 1 d . . . . .
S3 S 0.39595(5) 0.50131(8) 0.30185(5) 0.04893(19) Uani 1 1 d . . . . .
S4 S 0.25441(5) 0.35671(10) 0.25104(6) 0.0708(3) Uani 1 1 d . . . . .
S5 S 0.30806(6) 0.35026(10) 0.46831(7) 0.0783(4) Uani 1 1 d . . . . .
S6 S 0.14329(5) 0.33108(9) 0.40249(5) 0.0548(2) Uani 1 1 d . . . . .
N1 N 0.18609(16) 0.6351(3) 0.47139(14) 0.0490(6) Uani 1 1 d . . . . .
N2 N 0.34596(15) 0.6398(2) 0.46597(13) 0.0426(6) Uani 1 1 d . . . . .
N3 N 0.10364(15) 0.8647(2) 0.26776(15) 0.0477(6) Uani 1 1 d . . . . .
N4 N 0.39653(15) 0.3010(2) 0.21606(15) 0.0483(6) Uani 1 1 d . . . . .
N5 N 0.22377(16) 0.1438(3) 0.47163(15) 0.0527(7) Uani 1 1 d . . . . .
C1 C 0.1082(2) 0.6329(4) 0.4742(2) 0.0615(9) Uani 1 1 d . . . . .
H1A H 0.0757 0.5898 0.4377 0.074 Uiso 1 1 calc R U . . .
C2 C 0.0724(3) 0.6919(4) 0.5293(2) 0.0738(12) Uani 1 1 d . . . . .
H2A H 0.0167 0.6890 0.5296 0.089 Uiso 1 1 calc R U . . .
C3 C 0.1182(3) 0.7527(4) 0.5817(2) 0.0762(13) Uani 1 1 d . . . . .
H3A H 0.0944 0.7935 0.6190 0.091 Uiso 1 1 calc R U . . .
C4 C 0.2004(3) 0.7561(4) 0.58156(18) 0.0627(10) Uani 1 1 d . . . . .
C5 C 0.2522(3) 0.8136(4) 0.63669(18) 0.0749(14) Uani 1 1 d . . . . .
H5A H 0.2306 0.8558 0.6747 0.090 Uiso 1 1 calc R U . . .
C6 C 0.3306(3) 0.8099(4) 0.6364(2) 0.0780(13) Uani 1 1 d . . . . .
H6A H 0.3637 0.8481 0.6744 0.094 Uiso 1 1 calc R U . . .
C7 C 0.3652(2) 0.7494(3) 0.57984(17) 0.0578(9) Uani 1 1 d . . . . .
C8 C 0.31574(19) 0.6940(3) 0.52239(15) 0.0440(7) Uani 1 1 d . . . . .
C9 C 0.2322(2) 0.6948(3) 0.52421(16) 0.0467(7) Uani 1 1 d . . . . .
C10 C 0.4463(3) 0.7432(4) 0.5778(2) 0.0698(11) Uani 1 1 d . . . . .
H10A H 0.4809 0.7785 0.6158 0.084 Uiso 1 1 calc R U . . .
C11 C 0.4764(2) 0.6873(4) 0.5221(2) 0.0691(11) Uani 1 1 d . . . . .
H11A H 0.5319 0.6822 0.5205 0.083 Uiso 1 1 calc R U . . .
C12 C 0.4239(2) 0.6373(4) 0.4672(2) 0.0571(8) Uani 1 1 d . . . . .
H12A H 0.4455 0.5989 0.4280 0.069 Uiso 1 1 calc R U . . .
C13 C 0.14894(16) 0.7681(3) 0.29026(15) 0.0362(6) Uani 1 1 d . . . . .
C14 C 0.1342(3) 0.9939(3) 0.2648(3) 0.0637(11) Uani 1 1 d . . . . .
H14A H 0.1845 1.0004 0.2967 0.076 Uiso 1 1 calc R U . . .
H14B H 0.0959 1.0525 0.2828 0.076 Uiso 1 1 calc R U . . .
C15 C 0.1485(3) 1.0320(4) 0.1900(3) 0.0844(15) Uani 1 1 d . . . . .
H15A H 0.1687 1.1181 0.1907 0.127 Uiso 1 1 calc R U . . .
H15B H 0.1873 0.9753 0.1723 0.127 Uiso 1 1 calc R U . . .
H15C H 0.0987 1.0274 0.1584 0.127 Uiso 1 1 calc R U . . .
C16 C 0.01851(19) 0.8507(4) 0.2466(2) 0.0579(9) Uani 1 1 d . . . . .
H16A H 0.0081 0.7686 0.2227 0.069 Uiso 1 1 calc R U . . .
H16B H 0.0002 0.9174 0.2119 0.069 Uiso 1 1 calc R U . . .
C17 C -0.0262(3) 0.8588(5) 0.3103(3) 0.0878(14) Uani 1 1 d . . . . .
H17A H -0.0829 0.8492 0.2951 0.132 Uiso 1 1 calc R U . . .
H17B H -0.0086 0.7919 0.3443 0.132 Uiso 1 1 calc R U . . .
H17C H -0.0165 0.9405 0.3336 0.132 Uiso 1 1 calc R U . . .
C18 C 0.35368(17) 0.3769(3) 0.25220(16) 0.0414(6) Uani 1 1 d . . . . .
C19 C 0.48200(19) 0.3160(4) 0.2161(2) 0.0583(9) Uani 1 1 d . . . . .
H19A H 0.5072 0.2322 0.2171 0.070 Uiso 1 1 calc R U . . .
H19B H 0.5035 0.3616 0.2600 0.070 Uiso 1 1 calc R U . . .
C20 C 0.5024(3) 0.3871(5) 0.1509(3) 0.0922(15) Uani 1 1 d . . . . .
H20A H 0.5600 0.3952 0.1528 0.138 Uiso 1 1 calc R U . . .
H20B H 0.4821 0.3413 0.1073 0.138 Uiso 1 1 calc R U . . .
H20C H 0.4784 0.4707 0.1502 0.138 Uiso 1 1 calc R U . . .
C21 C 0.3611(2) 0.1936(3) 0.1750(2) 0.0668(10) Uani 1 1 d . . . . .
H21A H 0.3891 0.1804 0.1320 0.080 Uiso 1 1 calc R U . . .
H21B H 0.3050 0.2124 0.1585 0.080 Uiso 1 1 calc R U . . .
C22 C 0.3657(3) 0.0759(5) 0.2193(4) 0.109(2) Uani 1 1 d . . . . .
H22A H 0.3416 0.0063 0.1904 0.163 Uiso 1 1 calc R U . . .
H22B H 0.4212 0.0562 0.2349 0.163 Uiso 1 1 calc R U . . .
H22C H 0.3372 0.0882 0.2614 0.163 Uiso 1 1 calc R U . . .
C23 C 0.22433(17) 0.2619(3) 0.44995(17) 0.0471(7) Uani 1 1 d . . . . .
C24 C 0.2948(2) 0.0849(4) 0.5101(2) 0.0615(9) Uani 1 1 d . . . . .
H24A H 0.2783 0.0180 0.5419 0.074 Uiso 1 1 calc R U . . .
H24B H 0.3246 0.1486 0.5406 0.074 Uiso 1 1 calc R U . . .
C25 C 0.3480(3) 0.0295(4) 0.4595(3) 0.0809(14) Uani 1 1 d . . . . .
H25A H 0.3942 -0.0084 0.4871 0.121 Uiso 1 1 calc R U . . .
H25B H 0.3191 -0.0348 0.4299 0.121 Uiso 1 1 calc R U . . .
H25C H 0.3653 0.0958 0.4285 0.121 Uiso 1 1 calc R U . . .
C26 C 0.1522(2) 0.0679(4) 0.4636(3) 0.0727(12) Uani 1 1 d . . . . .
H26A H 0.1660 -0.0208 0.4556 0.087 Uiso 1 1 calc R U . . .
H26B H 0.1168 0.0970 0.4214 0.087 Uiso 1 1 calc R U . . .
C27 C 0.1101(3) 0.0782(6) 0.5302(3) 0.107(2) Uani 1 1 d . . . . .
H27A H 0.0621 0.0268 0.5244 0.160 Uiso 1 1 calc R U . . .
H27B H 0.1451 0.0484 0.5719 0.160 Uiso 1 1 calc R U . . .
H27C H 0.0959 0.1659 0.5377 0.160 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
Cm1 N1 2.596(3) . ?
Cm1 N2 2.605(2) . ?
Cm1 S5 2.7942(9) . ?
Cm1 S1 2.8420(7) . ?
Cm1 S4 2.8594(9) . ?
Cm1 S2 2.8607(8) . ?
Cm1 S3 2.8998(9) . ?
Cm1 S6 2.9156(8) . ?
Cm1 C23 3.302(3) . ?
Cm1 C13 3.309(3) . ?
Cm1 C18 3.352(3) . ?
Cm1 C8 3.471(3) . ?
S1 C13 1.721(3) . ?
S2 C13 1.714(3) . ?
S3 C18 1.730(3) . ?
S4 C18 1.700(3) . ?
S5 C23 1.710(3) . ?
S6 C23 1.721(3) . ?
N1 C1 1.332(4) . ?
N1 C9 1.352(4) . ?
N2 C12 1.324(4) . ?
N2 C8 1.355(4) . ?
N3 C13 1.326(4) . ?
N3 C16 1.466(4) . ?
N3 C14 1.475(4) . ?
N4 C18 1.325(4) . ?
N4 C19 1.463(4) . ?
N4 C21 1.470(4) . ?
N5 C23 1.323(4) . ?
N5 C26 1.456(5) . ?
N5 C24 1.477(4) . ?
C1 C2 1.403(5) . ?
C2 C3 1.350(6) . ?
C3 C4 1.398(6) . ?
C4 C9 1.416(4) . ?
C4 C5 1.421(6) . ?
C5 C6 1.335(6) . ?
C6 C7 1.422(6) . ?
C7 C10 1.385(5) . ?
C7 C8 1.419(4) . ?
C8 C9 1.426(5) . ?
C10 C11 1.350(6) . ?
C11 C12 1.391(5) . ?
C14 C15 1.503(7) . ?
C16 C17 1.488(6) . ?
C19 C20 1.511(6) . ?
C21 C22 1.501(7) . ?
C24 C25 1.501(6) . ?
C26 C27 1.510(7) . ?

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 Cm1 N2 63.41(8) . . ?
N1 Cm1 S5 86.05(7) . . ?
N2 Cm1 S5 71.37(6) . . ?
N1 Cm1 S1 81.50(6) . . ?
N2 Cm1 S1 130.32(6) . . ?
S5 Cm1 S1 143.07(3) . . ?
N1 Cm1 S4 154.09(7) . . ?
N2 Cm1 S4 139.90(6) . . ?
S5 Cm1 S4 92.18(4) . . ?
S1 Cm1 S4 84.58(3) . . ?
N1 Cm1 S2 79.36(6) . . ?
N2 Cm1 S2 76.86(6) . . ?
S5 Cm1 S2 148.23(3) . . ?
S1 Cm1 S2 62.27(2) . . ?
S4 Cm1 S2 112.97(3) . . ?
N1 Cm1 S3 144.41(6) . . ?
N2 Cm1 S3 81.42(6) . . ?
S5 Cm1 S3 87.80(3) . . ?
S1 Cm1 S3 121.44(3) . . ?
S4 Cm1 S3 61.10(2) . . ?
S2 Cm1 S3 87.94(3) . . ?
N1 Cm1 S6 79.52(7) . . ?
N2 Cm1 S6 121.47(6) . . ?
S5 Cm1 S6 61.98(2) . . ?
S1 Cm1 S6 81.55(2) . . ?
S4 Cm1 S6 76.89(3) . . ?
S2 Cm1 S6 140.25(2) . . ?
S3 Cm1 S6 127.17(3) . . ?
N1 Cm1 C23 86.04(8) . . ?
N2 Cm1 C23 99.24(8) . . ?
S5 Cm1 C23 31.19(5) . . ?
S1 Cm1 C23 112.89(5) . . ?
S4 Cm1 C23 79.39(7) . . ?
S2 Cm1 C23 165.11(6) . . ?
S3 Cm1 C23 105.83(6) . . ?
S6 Cm1 C23 31.37(5) . . ?
N1 Cm1 C13 75.74(8) . . ?
N2 Cm1 C13 102.61(7) . . ?
S5 Cm1 C13 161.48(6) . . ?
S1 Cm1 C13 31.34(5) . . ?
S4 Cm1 C13 102.68(5) . . ?
S2 Cm1 C13 31.20(5) . . ?
S3 Cm1 C13 108.96(5) . . ?
S6 Cm1 C13 110.39(5) . . ?
C23 Cm1 C13 141.09(7) . . ?
N1 Cm1 C18 171.24(8) . . ?
N2 Cm1 C18 110.14(8) . . ?
S5 Cm1 C18 86.15(6) . . ?
S1 Cm1 C18 107.18(5) . . ?
S4 Cm1 C18 30.48(5) . . ?
S2 Cm1 C18 105.49(5) . . ?
S3 Cm1 C18 31.06(5) . . ?
S6 Cm1 C18 100.28(5) . . ?
C23 Cm1 C18 89.36(8) . . ?
C13 Cm1 C18 112.24(7) . . ?
N1 Cm1 C8 43.45(8) . . ?
N2 Cm1 C8 19.96(8) . . ?
S5 Cm1 C8 73.77(5) . . ?
S1 Cm1 C8 116.48(5) . . ?
S4 Cm1 C8 158.48(6) . . ?
S2 Cm1 C8 76.26(5) . . ?
S3 Cm1 C8 101.33(6) . . ?
S6 Cm1 C8 109.04(5) . . ?
C23 Cm1 C8 95.12(7) . . ?
C13 Cm1 C8 94.66(7) . . ?
C18 Cm1 C8 129.88(8) . . ?
C13 S1 Cm1 89.46(9) . . ?
C13 S2 Cm1 88.99(10) . . ?
C18 S3 Cm1 89.05(10) . . ?
C18 S4 Cm1 90.98(11) . . ?
C23 S5 Cm1 91.02(11) . . ?
C23 S6 Cm1 86.80(11) . . ?
C1 N1 C9 118.5(3) . . ?
C1 N1 Cm1 121.7(2) . . ?
C9 N1 Cm1 119.8(2) . . ?
C12 N2 C8 117.4(3) . . ?
C12 N2 Cm1 123.3(2) . . ?
C8 N2 Cm1 119.0(2) . . ?
C13 N3 C16 121.9(3) . . ?
C13 N3 C14 122.8(3) . . ?
C16 N3 C14 115.3(3) . . ?
C18 N4 C19 122.4(3) . . ?
C18 N4 C21 121.7(3) . . ?
C19 N4 C21 115.8(3) . . ?
C23 N5 C26 122.1(3) . . ?
C23 N5 C24 121.4(3) . . ?
C26 N5 C24 116.4(3) . . ?
N1 C1 C2 122.4(4) . . ?
N1 C1 Cm1 39.31(17) . . ?
C2 C1 Cm1 161.7(3) . . ?
C3 C2 C1 119.2(4) . . ?
C2 C3 C4 120.4(4) . . ?
C3 C4 C9 117.1(4) . . ?
C3 C4 C5 123.4(4) . . ?
C9 C4 C5 119.5(4) . . ?
C6 C5 C4 121.6(4) . . ?
C5 C6 C7 120.9(4) . . ?
C10 C7 C8 117.9(3) . . ?
C10 C7 C6 122.5(4) . . ?
C8 C7 C6 119.6(4) . . ?
N2 C8 C7 121.6(3) . . ?
N2 C8 C9 119.1(3) . . ?
C7 C8 C9 119.3(3) . . ?
N2 C8 Cm1 41.01(14) . . ?
C7 C8 Cm1 162.4(3) . . ?
C9 C8 Cm1 78.15(17) . . ?
N1 C9 C4 122.3(3) . . ?
N1 C9 C8 118.6(3) . . ?
C4 C9 C8 119.1(3) . . ?
N1 C9 Cm1 40.47(15) . . ?
C4 C9 Cm1 162.7(3) . . ?
C8 C9 Cm1 78.14(17) . . ?
C11 C10 C7 120.4(3) . . ?
C10 C11 C12 118.3(4) . . ?
N2 C12 C11 124.3(4) . . ?
N2 C12 Cm1 38.32(16) . . ?
C11 C12 Cm1 162.3(3) . . ?
N3 C13 S2 122.0(2) . . ?
N3 C13 S1 119.7(2) . . ?
S2 C13 S1 118.26(16) . . ?
N3 C13 Cm1 172.1(2) . . ?
S2 C13 Cm1 59.82(8) . . ?
S1 C13 Cm1 59.19(8) . . ?
N3 C14 C15 112.5(3) . . ?
N3 C16 C17 110.8(3) . . ?
N4 C18 S4 121.2(2) . . ?
N4 C18 S3 121.6(2) . . ?
S4 C18 S3 117.20(17) . . ?
N4 C18 Cm1 169.6(2) . . ?
S4 C18 Cm1 58.54(9) . . ?
S3 C18 Cm1 59.89(9) . . ?
N4 C19 C20 111.8(3) . . ?
N4 C21 C22 111.6(4) . . ?
N5 C23 S5 119.8(2) . . ?
N5 C23 S6 122.2(2) . . ?
S5 C23 S6 118.01(19) . . ?
N5 C23 Cm1 166.6(2) . . ?
S5 C23 Cm1 57.79(9) . . ?
S6 C23 Cm1 61.84(9) . . ?
N5 C24 C25 112.2(3) . . ?
N5 C26 C27 110.0(4) . . ?

_refine_diff_density_max         1.116
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.078

