# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_NiAA2
_database_code_depnum_ccdc_archive 'CCDC 1407471'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H34 I2 N4 Ni O4 S2'
_chemical_formula_weight         711.09

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   10.141(3)
_cell_length_b                   11.619(4)
_cell_length_c                   11.643(4)
_cell_angle_alpha                86.263(4)
_cell_angle_beta                 69.710(3)
_cell_angle_gamma                76.551(4)
_cell_volume                     1251.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.62

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_absorpt_coefficient_mu    3.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4357
_exptl_absorpt_correction_T_max  0.7706
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37396
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         27.57
_reflns_number_total             5640
_reflns_number_gt                4715
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0361P)²+4.2179P] 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         5640
_refine_ls_number_parameters     336
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.8543(3) -0.3243(3) 0.34446(16) 0.0287(3) Uani 0.706(10) 1 d P A 3
I2 I 0.76604(7) 0.08471(7) 0.76629(3) 0.03837(18) Uani 0.913(3) 1 d P B 5
S1 S 0.6849(7) 0.3976(6) 0.4643(4) 0.0221(7) Uani 0.780(4) 1 d PD C 1
Ni1 Ni 0.7450(3) 0.27952(15) 0.2832(2) 0.0187(3) Uani 0.780(4) 1 d PD C 1
S2 S 0.8904(2) 0.38275(18) 0.11991(17) 0.0254(4) Uani 0.780(4) 1 d PD C 1
C1 C 0.5561(10) 0.3129(6) 0.5529(8) 0.0299(19) Uani 0.780(4) 1 d PD C 1
H1A H 0.5411 0.3224 0.6408 0.036 Uiso 0.780(4) 1 calc PR C 1
H1B H 0.4626 0.3463 0.5411 0.036 Uiso 0.780(4) 1 calc PR C 1
O1 O 0.5789(3) 0.3980(3) 0.2379(3) 0.0288(7) Uani 1 1 d . . .
N3 N 0.4972(5) 0.5577(4) 0.1427(4) 0.0346(9) Uani 1 1 d . . .
O4 O 0.5644(5) 0.7733(3) 0.0295(4) 0.0467(9) Uani 1 1 d . . .
N1 N 0.6324(5) 0.1587(4) 0.3904(4) 0.0235(11) Uani 0.780(4) 1 d PD C 1
C13 C 0.9420(5) 0.2322(4) 0.4173(4) 0.0256(9) Uani 1 1 d . . .
C12 C 0.8425(11) 0.3308(10) 0.5031(12) 0.024(2) Uani 0.780(4) 1 d PD C 1
H12A H 0.8957 0.3923 0.5028 0.029 Uiso 0.780(4) 1 calc PR C 1
H12B H 0.8116 0.2997 0.5872 0.029 Uiso 0.780(4) 1 calc PR C 1
O3 O 0.2166(4) 0.5151(4) 0.2014(4) 0.0508(10) Uani 1 1 d . . .
C9 C 0.8869(8) 0.2868(5) 0.0015(5) 0.0319(14) Uani 0.780(4) 1 d PD C 1
H9A H 0.7943 0.3129 -0.0137 0.038 Uiso 0.780(4) 1 calc PR C 1
H9B H 0.9661 0.2927 -0.0761 0.038 Uiso 0.780(4) 1 calc PR C 1
C8 C 0.9037(7) 0.1612(5) 0.0433(5) 0.0336(13) Uani 0.780(4) 1 d PD C 1
H8A H 0.9071 0.1093 -0.0223 0.040 Uiso 0.780(4) 1 calc PR C 1
H8B H 0.9961 0.1359 0.0591 0.040 Uiso 0.780(4) 1 calc PR C 1
N2 N 0.7828(5) 0.1476(4) 0.1566(4) 0.0264(12) Uani 0.780(4) 1 d PD C 1
C4 C 0.8231(7) 0.0333(5) 0.2146(6) 0.0260(12) Uani 0.780(4) 1 d PD C 1
H4A H 0.9270 0.0161 0.2039 0.031 Uiso 0.780(4) 1 calc PR C 1
H4B H 0.8052 -0.0315 0.1750 0.031 Uiso 0.780(4) 1 calc PR C 1
C3 C 0.7327(7) 0.0408(5) 0.3521(6) 0.0266(13) Uani 0.780(4) 1 d PD C 1
H3A H 0.6759 -0.0210 0.3712 0.032 Uiso 0.780(4) 1 calc PR C 1
H3B H 0.7985 0.0245 0.4002 0.032 Uiso 0.780(4) 1 calc PR C 1
C5 C 0.4998(6) 0.1675(5) 0.3590(5) 0.0274(12) Uani 0.780(4) 1 d PD C 1
H5A H 0.4509 0.2519 0.3596 0.033 Uiso 0.780(4) 1 calc PR C 1
H5B H 0.4329 0.1271 0.4224 0.033 Uiso 0.780(4) 1 calc PR C 1
C6 C 0.5322(7) 0.1127(6) 0.2345(5) 0.0334(13) Uani 0.780(4) 1 d PD C 1
H6A H 0.5583 0.0256 0.2416 0.040 Uiso 0.780(4) 1 calc PR C 1
H6B H 0.4422 0.1320 0.2147 0.040 Uiso 0.780(4) 1 calc PR C 1
C7 C 0.6505(7) 0.1491(6) 0.1274(6) 0.0307(14) Uani 0.780(4) 1 d PD C 1
H7A H 0.6760 0.0948 0.0571 0.037 Uiso 0.780(4) 1 calc PR C 1
H7B H 0.6135 0.2299 0.1026 0.037 Uiso 0.780(4) 1 calc PR C 1
C2 C 0.5996(7) 0.1821(5) 0.5210(5) 0.0305(12) Uani 0.780(4) 1 d PD C 1
H2A H 0.6857 0.1459 0.5435 0.037 Uiso 0.780(4) 1 calc PR C 1
H2B H 0.5204 0.1441 0.5699 0.037 Uiso 0.780(4) 1 calc PR C 1
C10 C 0.7490(13) 0.5059(6) 0.1164(18) 0.0243(19) Uani 0.780(4) 1 d PD C 1
H10A H 0.7544 0.5733 0.1612 0.029 Uiso 0.780(4) 1 calc PR C 1
H10B H 0.7652 0.5297 0.0302 0.029 Uiso 0.780(4) 1 calc PR C 1
C11 C 0.6017(5) 0.4832(4) 0.1704(4) 0.0269(9) Uani 1 1 d . C .
O2 O 0.9187(3) 0.2030(3) 0.3266(3) 0.0280(7) Uani 1 1 d . C .
N4 N 1.0547(5) 0.1757(4) 0.4439(4) 0.0383(10) Uani 1 1 d . C .
C15 C 0.6831(8) 0.8177(6) 0.0210(7) 0.0611(17) Uani 1 1 d . . .
H15A H 0.6692 0.8995 -0.0071 0.092 Uiso 1 1 calc R . .
H15B H 0.7701 0.7693 -0.0374 0.092 Uiso 1 1 calc R . .
H15C H 0.6939 0.8157 0.1017 0.092 Uiso 1 1 calc R . .
C14 C 0.2096(7) 0.4020(5) 0.2528(6) 0.0511(14) Uani 1 1 d . . .
H14A H 0.1922 0.4066 0.3408 0.077 Uiso 1 1 calc R . .
H14B H 0.3011 0.3458 0.2132 0.077 Uiso 1 1 calc R . .
H14C H 0.1308 0.3754 0.2401 0.077 Uiso 1 1 calc R . .
I2A I 0.7292(7) 0.0473(7) 0.7668(4) 0.03837(18) Uani 0.087(3) 1 d P B 6
C2A C 0.504(2) 0.2356(19) 0.4859(16) 0.0305(12) Uani 0.220(4) 1 d PD C 2
H2A1 H 0.4551 0.1734 0.5310 0.037 Uiso 0.220(4) 1 calc PR C 2
H2A2 H 0.4292 0.3012 0.4722 0.037 Uiso 0.220(4) 1 calc PR C 2
C3A C 0.523(2) 0.1687(19) 0.2885(18) 0.0266(13) Uani 0.220(4) 1 d PD C 2
H3A1 H 0.4324 0.2299 0.3088 0.032 Uiso 0.220(4) 1 calc PR C 2
H3A2 H 0.4992 0.0901 0.3039 0.032 Uiso 0.220(4) 1 calc PR C 2
N2A N 0.762(2) 0.1927(15) 0.1370(14) 0.0264(12) Uani 0.220(4) 1 d PD C 2
C7A C 0.854(2) 0.0750(18) 0.1480(19) 0.0307(14) Uani 0.220(4) 1 d PD C 2
H7A1 H 0.9443 0.0861 0.1552 0.037 Uiso 0.220(4) 1 calc PR C 2
H7A2 H 0.8790 0.0274 0.0727 0.037 Uiso 0.220(4) 1 calc PR C 2
C6A C 0.777(3) 0.008(2) 0.2590(19) 0.0334(13) Uani 0.220(4) 1 d PD C 2
H6A1 H 0.7124 -0.0293 0.2345 0.040 Uiso 0.220(4) 1 calc PR C 2
H6A2 H 0.8525 -0.0578 0.2723 0.040 Uiso 0.220(4) 1 calc PR C 2
N1A N 0.6069(19) 0.1863(16) 0.3655(15) 0.0235(11) Uani 0.220(4) 1 d PD C 2
C5A C 0.689(3) 0.067(2) 0.383(2) 0.0274(12) Uani 0.220(4) 1 d PD C 2
H5A1 H 0.6220 0.0183 0.4324 0.033 Uiso 0.220(4) 1 calc PR C 2
H5A2 H 0.7543 0.0741 0.4279 0.033 Uiso 0.220(4) 1 calc PR C 2
C4A C 0.615(2) 0.177(2) 0.154(2) 0.0260(12) Uani 0.220(4) 1 d PD C 2
H4A1 H 0.6233 0.1045 0.1097 0.031 Uiso 0.220(4) 1 calc PR C 2
H4A2 H 0.5650 0.2451 0.1172 0.031 Uiso 0.220(4) 1 calc PR C 2
C1A C 0.573(4) 0.281(3) 0.564(3) 0.0299(19) Uani 0.220(4) 1 d PD C 2
H1A1 H 0.6409 0.2149 0.5856 0.036 Uiso 0.220(4) 1 calc PR C 2
H1A2 H 0.4979 0.3171 0.6406 0.036 Uiso 0.220(4) 1 calc PR C 2
C8A C 0.826(2) 0.246(2) 0.0173(17) 0.0336(13) Uani 0.220(4) 1 d PD C 2
H8A1 H 0.7490 0.3049 -0.0024 0.040 Uiso 0.220(4) 1 calc PR C 2
H8A2 H 0.8665 0.1834 -0.0474 0.040 Uiso 0.220(4) 1 calc PR C 2
C9A C 0.942(2) 0.3051(19) 0.0190(18) 0.0319(14) Uani 0.220(4) 1 d PD C 2
H9A1 H 0.9782 0.3423 -0.0613 0.038 Uiso 0.220(4) 1 calc PR C 2
H9A2 H 1.0234 0.2431 0.0278 0.038 Uiso 0.220(4) 1 calc PR C 2
S2A S 0.8907(9) 0.4181(7) 0.1395(7) 0.0254(4) Uani 0.220(4) 1 d PD C 2
Ni1A Ni 0.7380(11) 0.3038(7) 0.2795(9) 0.0187(3) Uani 0.220(4) 1 d PD C 2
I1A I 0.8773(4) -0.3524(4) 0.3338(4) 0.0287(3) Uani 0.294(10) 1 d P A 4
S1A S 0.668(3) 0.390(2) 0.4787(15) 0.0221(7) Uani 0.220(4) 1 d PD C 2
C10A C 0.751(5) 0.531(4) 0.113(7) 0.0243(19) Uani 0.220(4) 1 d PD C 2
H10C H 0.7418 0.6058 0.1543 0.029 Uiso 0.220(4) 1 calc PR C 2
H10D H 0.7736 0.5448 0.0245 0.029 Uiso 0.220(4) 1 calc PR C 2
C12A C 0.847(4) 0.353(5) 0.487(6) 0.024(2) Uani 0.220(4) 1 d PD C 2
H12C H 0.8961 0.4183 0.4505 0.029 Uiso 0.220(4) 1 calc PR C 2
H12D H 0.8400 0.3476 0.5739 0.029 Uiso 0.220(4) 1 calc PR C 2
H4 H 0.527(5) 0.612(4) 0.098(4) 0.022(12) Uiso 1 1 d . . .
H6 H 1.109(6) 0.115(5) 0.393(5) 0.036(14) Uiso 1 1 d . . .
H5 H 1.075(6) 0.198(5) 0.502(5) 0.035(14) Uiso 1 1 d . . .
H1 H 0.127(8) 0.574(6) 0.240(6) 0.063(19) Uiso 1 1 d . . .
H3 H 0.410(6) 0.549(4) 0.172(5) 0.030(13) Uiso 1 1 d . . .
H2 H 0.490(7) 0.800(5) 0.085(5) 0.040(17) Uiso 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
S1 C12 1.799(6) . ?
S1 C1 1.809(7) . ?
S1 Ni1 2.408(4) . ?
Ni1 O2 1.995(4) . ?
Ni1 N2 2.073(5) . ?
Ni1 N1 2.089(5) . ?
Ni1 O1 2.110(4) . ?
Ni1 S2 2.410(3) . ?
S2 C10 1.785(6) . ?
S2 C9 1.844(7) . ?
C1 C2 1.513(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
O1 C11 1.237(5) . ?
O1 Ni1A 1.920(11) . ?
N3 C11 1.323(6) . ?
N3 H4 0.84(5) . ?
N3 H3 0.86(6) . ?
O4 C15 1.388(7) . ?
O4 H2 0.81(6) . ?
N1 C2 1.469(7) . ?
N1 C3 1.492(7) . ?
N1 C5 1.492(7) . ?
C13 O2 1.243(5) . ?
C13 N4 1.305(6) . ?
C13 C12A 1.60(6) . ?
C13 C12 1.497(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O3 C14 1.414(7) . ?
O3 H1 0.98(7) . ?
C9 C8 1.498(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 N2 1.486(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N2 C4 1.486(7) . ?
N2 C7 1.491(7) . ?
C4 C3 1.541(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C6 1.518(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.518(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C10 C11 1.486(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C10A 1.64(6) . ?
O2 Ni1A 2.156(11) . ?
N4 H6 0.89(6) . ?
N4 H5 0.84(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2A N1A 1.481(14) . ?
C2A C1A 1.505(17) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A N1A 1.480(14) . ?
C3A C4A 1.529(19) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
N2A C8A 1.480(14) . ?
N2A C7A 1.490(14) . ?
N2A C4A 1.486(15) . ?
N2A Ni1A 2.081(14) . ?
C7A C6A 1.528(16) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C6A C5A 1.520(16) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
N1A C5A 1.486(15) . ?
N1A Ni1A 2.092(14) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C1A S1A 1.802(17) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C8A C9A 1.507(16) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A S2A 1.838(16) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
S2A C10A 1.786(17) . ?
S2A Ni1A 2.396(10) . ?
Ni1A S1A 2.389(14) . ?
S1A C12A 1.806(17) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?

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
C12 S1 C1 102.4(5) . . ?
C12 S1 Ni1 97.2(6) . . ?
C1 S1 Ni1 91.7(4) . . ?
O2 Ni1 N2 92.93(18) . . ?
O2 Ni1 N1 90.36(17) . . ?
N2 Ni1 N1 77.8(2) . . ?
O2 Ni1 O1 166.14(17) . . ?
N2 Ni1 O1 97.16(19) . . ?
N1 Ni1 O1 101.02(19) . . ?
O2 Ni1 S1 83.2(2) . . ?
N2 Ni1 S1 166.6(2) . . ?
N1 Ni1 S1 89.4(2) . . ?
O1 Ni1 S1 88.9(2) . . ?
O2 Ni1 S2 89.96(14) . . ?
N2 Ni1 S2 87.96(16) . . ?
N1 Ni1 S2 165.75(18) . . ?
O1 Ni1 S2 80.96(12) . . ?
S1 Ni1 S2 104.83(14) . . ?
C10 S2 C9 99.9(6) . . ?
C10 S2 Ni1 96.9(5) . . ?
C9 S2 Ni1 92.4(2) . . ?
C2 C1 S1 114.7(6) . . ?
C2 C1 H1A 108.6 . . ?
S1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
S1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C11 O1 Ni1A 117.4(4) . . ?
C11 O1 Ni1 122.1(3) . . ?
Ni1A O1 Ni1 5.8(3) . . ?
C11 N3 H4 112(3) . . ?
C11 N3 H3 121(3) . . ?
H4 N3 H3 127(5) . . ?
C15 O4 H2 116(4) . . ?
C2 N1 C3 110.7(5) . . ?
C2 N1 C5 112.5(5) . . ?
C3 N1 C5 110.6(5) . . ?
C2 N1 Ni1 110.4(3) . . ?
C3 N1 Ni1 104.6(4) . . ?
C5 N1 Ni1 107.8(3) . . ?
O2 C13 N4 120.9(4) . . ?
O2 C13 C12A 118.2(16) . . ?
N4 C13 C12A 120.0(16) . . ?
O2 C13 C12 122.6(5) . . ?
N4 C13 C12 116.5(5) . . ?
C12A C13 C12 11(2) . . ?
C13 C12 S1 113.3(8) . . ?
C13 C12 H12A 108.9 . . ?
S1 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
S1 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 O3 H1 112(4) . . ?
C8 C9 S2 109.5(4) . . ?
C8 C9 H9A 109.8 . . ?
S2 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
S2 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C8 C9 111.4(5) . . ?
N2 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 N2 C4 109.7(5) . . ?
C8 N2 C7 110.5(5) . . ?
C4 N2 C7 108.9(5) . . ?
C8 N2 Ni1 110.2(4) . . ?
C4 N2 Ni1 106.5(3) . . ?
C7 N2 Ni1 111.1(4) . . ?
N2 C4 C3 109.4(4) . . ?
N2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N1 C3 C4 112.8(5) . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N1 C5 C6 112.6(5) . . ?
N1 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 117.2(5) . . ?
C7 C6 H6A 108.0 . . ?
C5 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
C5 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
N2 C7 C6 112.8(5) . . ?
N2 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C2 C1 112.8(5) . . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C11 C10 S2 114.4(6) . . ?
C11 C10 H10A 108.7 . . ?
S2 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
S2 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
O1 C11 N3 122.0(4) . . ?
O1 C11 C10 121.1(5) . . ?
N3 C11 C10 117.0(5) . . ?
O1 C11 C10A 128.5(12) . . ?
N3 C11 C10A 109.3(11) . . ?
C10 C11 C10A 9.2(14) . . ?
C13 O2 Ni1 123.7(3) . . ?
C13 O2 Ni1A 120.1(4) . . ?
Ni1 O2 Ni1A 6.3(3) . . ?
C13 N4 H6 114(3) . . ?
C13 N4 H5 122(4) . . ?
H6 N4 H5 124(5) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1A C2A C1A 114(2) . . ?
N1A C2A H2A1 108.8 . . ?
C1A C2A H2A1 108.8 . . ?
N1A C2A H2A2 108.8 . . ?
C1A C2A H2A2 108.8 . . ?
H2A1 C2A H2A2 107.7 . . ?
N1A C3A C4A 108.6(16) . . ?
N1A C3A H3A1 110.0 . . ?
C4A C3A H3A1 110.0 . . ?
N1A C3A H3A2 110.0 . . ?
C4A C3A H3A2 110.0 . . ?
H3A1 C3A H3A2 108.4 . . ?
C8A N2A C7A 110.9(17) . . ?
C8A N2A C4A 111.3(16) . . ?
C7A N2A C4A 108.5(17) . . ?
C8A N2A Ni1A 110.4(12) . . ?
C7A N2A Ni1A 109.6(12) . . ?
C4A N2A Ni1A 106.1(13) . . ?
N2A C7A C6A 112.0(18) . . ?
N2A C7A H7A1 109.2 . . ?
C6A C7A H7A1 109.2 . . ?
N2A C7A H7A2 109.2 . . ?
C6A C7A H7A2 109.2 . . ?
H7A1 C7A H7A2 107.9 . . ?
C5A C6A C7A 123(2) . . ?
C5A C6A H6A1 106.6 . . ?
C7A C6A H6A1 106.6 . . ?
C5A C6A H6A2 106.6 . . ?
C7A C6A H6A2 106.6 . . ?
H6A1 C6A H6A2 106.6 . . ?
C2A N1A C5A 109.0(16) . . ?
C2A N1A C3A 108.4(16) . . ?
C5A N1A C3A 106.3(17) . . ?
C2A N1A Ni1A 110.1(13) . . ?
C5A N1A Ni1A 113.5(15) . . ?
C3A N1A Ni1A 109.3(12) . . ?
N1A C5A C6A 109(2) . . ?
N1A C5A H5A1 109.8 . . ?
C6A C5A H5A1 109.8 . . ?
N1A C5A H5A2 109.8 . . ?
C6A C5A H5A2 109.8 . . ?
H5A1 C5A H5A2 108.3 . . ?
N2A C4A C3A 113.0(18) . . ?
N2A C4A H4A1 109.0 . . ?
C3A C4A H4A1 109.0 . . ?
N2A C4A H4A2 109.0 . . ?
C3A C4A H4A2 109.0 . . ?
H4A1 C4A H4A2 107.8 . . ?
C2A C1A S1A 108.5(19) . . ?
C2A C1A H1A1 110.0 . . ?
S1A C1A H1A1 110.0 . . ?
C2A C1A H1A2 110.0 . . ?
S1A C1A H1A2 110.0 . . ?
H1A1 C1A H1A2 108.4 . . ?
N2A C8A C9A 111.1(17) . . ?
N2A C8A H8A1 109.4 . . ?
C9A C8A H8A1 109.4 . . ?
N2A C8A H8A2 109.4 . . ?
C9A C8A H8A2 109.4 . . ?
H8A1 C8A H8A2 108.0 . . ?
C8A C9A S2A 116.3(15) . . ?
C8A C9A H9A1 108.2 . . ?
S2A C9A H9A1 108.2 . . ?
C8A C9A H9A2 108.2 . . ?
S2A C9A H9A2 108.2 . . ?
H9A1 C9A H9A2 107.4 . . ?
C10A S2A C9A 106(2) . . ?
C10A S2A Ni1A 97(2) . . ?
C9A S2A Ni1A 90.1(8) . . ?
O1 Ni1A N2A 84.9(7) . . ?
O1 Ni1A N1A 88.3(7) . . ?
N2A Ni1A N1A 76.5(7) . . ?
O1 Ni1A O2 178.2(5) . . ?
N2A Ni1A O2 96.3(6) . . ?
N1A Ni1A O2 93.2(6) . . ?
O1 Ni1A S1A 96.0(9) . . ?
N2A Ni1A S1A 162.3(8) . . ?
N1A Ni1A S1A 85.8(8) . . ?
O2 Ni1A S1A 83.2(8) . . ?
O1 Ni1A S2A 88.3(4) . . ?
N2A Ni1A S2A 90.7(6) . . ?
N1A Ni1A S2A 167.0(7) . . ?
O2 Ni1A S2A 90.4(4) . . ?
S1A Ni1A S2A 107.0(6) . . ?
C1A S1A C12A 108(3) . . ?
C1A S1A Ni1A 97.6(15) . . ?
C12A S1A Ni1A 95(2) . . ?
C11 C10A S2A 107(3) . . ?
C11 C10A H10C 110.4 . . ?
S2A C10A H10C 110.4 . . ?
C11 C10A H10D 110.4 . . ?
S2A C10A H10D 110.4 . . ?
H10C C10A H10D 108.6 . . ?
C13 C12A S1A 113(3) . . ?
C13 C12A H12C 109.0 . . ?
S1A C12A H12C 109.0 . . ?
C13 C12A H12D 109.0 . . ?
S1A C12A H12D 109.0 . . ?
H12C C12A H12D 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 S1 Ni1 O2 0.8(4) . . . . ?
C1 S1 Ni1 O2 -101.9(4) . . . . ?
C12 S1 Ni1 N2 74.9(11) . . . . ?
C1 S1 Ni1 N2 -27.9(13) . . . . ?
C12 S1 Ni1 N1 91.3(4) . . . . ?
C1 S1 Ni1 N1 -11.5(4) . . . . ?
C12 S1 Ni1 O1 -167.7(4) . . . . ?
C1 S1 Ni1 O1 89.6(4) . . . . ?
C12 S1 Ni1 S2 -87.3(4) . . . . ?
C1 S1 Ni1 S2 169.9(3) . . . . ?
O2 Ni1 S2 C10 -153.5(5) . . . . ?
N2 Ni1 S2 C10 113.6(5) . . . . ?
N1 Ni1 S2 C10 115.2(9) . . . . ?
O1 Ni1 S2 C10 16.0(5) . . . . ?
S1 Ni1 S2 C10 -70.5(5) . . . . ?
O2 Ni1 S2 C9 106.2(2) . . . . ?
N2 Ni1 S2 C9 13.2(3) . . . . ?
N1 Ni1 S2 C9 14.9(8) . . . . ?
O1 Ni1 S2 C9 -84.3(2) . . . . ?
S1 Ni1 S2 C9 -170.8(3) . . . . ?
C12 S1 C1 C2 -61.4(8) . . . . ?
Ni1 S1 C1 C2 36.3(6) . . . . ?
O2 Ni1 O1 C11 37.5(9) . . . . ?
N2 Ni1 O1 C11 -98.9(3) . . . . ?
N1 Ni1 O1 C11 -177.8(3) . . . . ?
S1 Ni1 O1 C11 93.1(3) . . . . ?
S2 Ni1 O1 C11 -12.1(3) . . . . ?
O2 Ni1 O1 Ni1A 1(3) . . . . ?
N2 Ni1 O1 Ni1A -136(4) . . . . ?
N1 Ni1 O1 Ni1A 145(4) . . . . ?
S1 Ni1 O1 Ni1A 56(3) . . . . ?
S2 Ni1 O1 Ni1A -49(3) . . . . ?
O2 Ni1 N1 C2 70.4(4) . . . . ?
N2 Ni1 N1 C2 163.4(4) . . . . ?
O1 Ni1 N1 C2 -101.6(4) . . . . ?
S1 Ni1 N1 C2 -12.8(4) . . . . ?
S2 Ni1 N1 C2 161.7(6) . . . . ?
O2 Ni1 N1 C3 -48.6(4) . . . . ?
N2 Ni1 N1 C3 44.3(4) . . . . ?
O1 Ni1 N1 C3 139.3(3) . . . . ?
S1 Ni1 N1 C3 -131.9(4) . . . . ?
S2 Ni1 N1 C3 42.6(9) . . . . ?
O2 Ni1 N1 C5 -166.3(4) . . . . ?
N2 Ni1 N1 C5 -73.4(4) . . . . ?
O1 Ni1 N1 C5 21.6(4) . . . . ?
S1 Ni1 N1 C5 110.4(4) . . . . ?
S2 Ni1 N1 C5 -75.1(8) . . . . ?
O2 C13 C12 S1 2.0(8) . . . . ?
N4 C13 C12 S1 -176.5(5) . . . . ?
C12A C13 C12 S1 72(9) . . . . ?
C1 S1 C12 C13 91.7(6) . . . . ?
Ni1 S1 C12 C13 -1.6(6) . . . . ?
C10 S2 C9 C8 -138.2(7) . . . . ?
Ni1 S2 C9 C8 -40.8(4) . . . . ?
S2 C9 C8 N2 62.1(6) . . . . ?
C9 C8 N2 C4 -163.8(5) . . . . ?
C9 C8 N2 C7 76.2(6) . . . . ?
C9 C8 N2 Ni1 -46.9(6) . . . . ?
O2 Ni1 N2 C8 -75.3(4) . . . . ?
N1 Ni1 N2 C8 -165.0(4) . . . . ?
O1 Ni1 N2 C8 95.2(4) . . . . ?
S1 Ni1 N2 C8 -148.2(10) . . . . ?
S2 Ni1 N2 C8 14.6(4) . . . . ?
O2 Ni1 N2 C4 43.6(4) . . . . ?
N1 Ni1 N2 C4 -46.2(4) . . . . ?
O1 Ni1 N2 C4 -145.9(4) . . . . ?
S1 Ni1 N2 C4 -29.4(13) . . . . ?
S2 Ni1 N2 C4 133.4(4) . . . . ?
O2 Ni1 N2 C7 162.0(4) . . . . ?
N1 Ni1 N2 C7 72.2(4) . . . . ?
O1 Ni1 N2 C7 -27.5(4) . . . . ?
S1 Ni1 N2 C7 89.0(12) . . . . ?
S2 Ni1 N2 C7 -108.2(4) . . . . ?
C8 N2 C4 C3 156.5(5) . . . . ?
C7 N2 C4 C3 -82.5(6) . . . . ?
Ni1 N2 C4 C3 37.3(5) . . . . ?
C2 N1 C3 C4 -154.2(5) . . . . ?
C5 N1 C3 C4 80.5(6) . . . . ?
Ni1 N1 C3 C4 -35.3(6) . . . . ?
N2 C4 C3 N1 -0.8(7) . . . . ?
C2 N1 C5 C6 -164.8(5) . . . . ?
C3 N1 C5 C6 -40.5(7) . . . . ?
Ni1 N1 C5 C6 73.2(5) . . . . ?
N1 C5 C6 C7 -49.6(7) . . . . ?
C8 N2 C7 C6 169.2(5) . . . . ?
C4 N2 C7 C6 48.7(6) . . . . ?
Ni1 N2 C7 C6 -68.2(6) . . . . ?
C5 C6 C7 N2 45.9(7) . . . . ?
C3 N1 C2 C1 155.0(6) . . . . ?
C5 N1 C2 C1 -80.7(6) . . . . ?
Ni1 N1 C2 C1 39.7(6) . . . . ?
S1 C1 C2 N1 -55.1(7) . . . . ?
C9 S2 C10 C11 72.2(11) . . . . ?
Ni1 S2 C10 C11 -21.5(11) . . . . ?
Ni1A O1 C11 N3 -175.7(5) . . . . ?
Ni1 O1 C11 N3 -179.6(3) . . . . ?
Ni1A O1 C11 C10 4.4(10) . . . . ?
Ni1 O1 C11 C10 0.5(9) . . . . ?
Ni1A O1 C11 C10A -2(3) . . . . ?
Ni1 O1 C11 C10A -6(3) . . . . ?
S2 C10 C11 O1 17.0(14) . . . . ?
S2 C10 C11 N3 -162.8(7) . . . . ?
S2 C10 C11 C10A 163(21) . . . . ?
N4 C13 O2 Ni1 177.2(3) . . . . ?
C12A C13 O2 Ni1 -13(2) . . . . ?
C12 C13 O2 Ni1 -1.3(7) . . . . ?
N4 C13 O2 Ni1A -176.7(4) . . . . ?
C12A C13 O2 Ni1A -7(2) . . . . ?
C12 C13 O2 Ni1A 4.8(7) . . . . ?
N2 Ni1 O2 C13 -167.0(4) . . . . ?
N1 Ni1 O2 C13 -89.2(4) . . . . ?
O1 Ni1 O2 C13 56.2(9) . . . . ?
S1 Ni1 O2 C13 0.1(4) . . . . ?
S2 Ni1 O2 C13 105.0(3) . . . . ?
N2 Ni1 O2 Ni1A 136(3) . . . . ?
N1 Ni1 O2 Ni1A -146(3) . . . . ?
O1 Ni1 O2 Ni1A -1(2) . . . . ?
S1 Ni1 O2 Ni1A -57(3) . . . . ?
S2 Ni1 O2 Ni1A 48(3) . . . . ?
C8A N2A C7A C6A -169.1(17) . . . . ?
C4A N2A C7A C6A -47(2) . . . . ?
Ni1A N2A C7A C6A 69(2) . . . . ?
N2A C7A C6A C5A -42(3) . . . . ?
C1A C2A N1A C5A 76(2) . . . . ?
C1A C2A N1A C3A -168(2) . . . . ?
C1A C2A N1A Ni1A -49(2) . . . . ?
C4A C3A N1A C2A 152.7(18) . . . . ?
C4A C3A N1A C5A -90(2) . . . . ?
C4A C3A N1A Ni1A 33(2) . . . . ?
C2A N1A C5A C6A 171.0(18) . . . . ?
C3A N1A C5A C6A 54(2) . . . . ?
Ni1A N1A C5A C6A -66(2) . . . . ?
C7A C6A C5A N1A 39(3) . . . . ?
C8A N2A C4A C3A -158.0(19) . . . . ?
C7A N2A C4A C3A 80(2) . . . . ?
Ni1A N2A C4A C3A -38(2) . . . . ?
N1A C3A C4A N2A 4(3) . . . . ?
N1A C2A C1A S1A 56(3) . . . . ?
C7A N2A C8A C9A -82(2) . . . . ?
C4A N2A C8A C9A 157.5(18) . . . . ?
Ni1A N2A C8A C9A 40(2) . . . . ?
N2A C8A C9A S2A -55(2) . . . . ?
C8A C9A S2A C10A -61(3) . . . . ?
C8A C9A S2A Ni1A 36.5(18) . . . . ?
C11 O1 Ni1A N2A -97.0(6) . . . . ?
Ni1 O1 Ni1A N2A 48(3) . . . . ?
C11 O1 Ni1A N1A -173.6(6) . . . . ?
Ni1 O1 Ni1A N1A -29(3) . . . . ?
C11 O1 Ni1A O2 39(19) . . . . ?
Ni1 O1 Ni1A O2 -176(100) . . . . ?
C11 O1 Ni1A S1A 100.8(7) . . . . ?
Ni1 O1 Ni1A S1A -114(4) . . . . ?
C11 O1 Ni1A S2A -6.1(5) . . . . ?
Ni1 O1 Ni1A S2A 139(4) . . . . ?
C8A N2A Ni1A O1 74.5(14) . . . . ?
C7A N2A Ni1A O1 -163.1(14) . . . . ?
C4A N2A Ni1A O1 -46.1(14) . . . . ?
C8A N2A Ni1A N1A 164.0(16) . . . . ?
C7A N2A Ni1A N1A -73.6(14) . . . . ?
C4A N2A Ni1A N1A 43.3(14) . . . . ?
C8A N2A Ni1A O2 -104.2(14) . . . . ?
C7A N2A Ni1A O2 18.1(14) . . . . ?
C4A N2A Ni1A O2 135.1(14) . . . . ?
C8A N2A Ni1A S1A 168(3) . . . . ?
C7A N2A Ni1A S1A -69(4) . . . . ?
C4A N2A Ni1A S1A 48(4) . . . . ?
C8A N2A Ni1A S2A -13.8(14) . . . . ?
C7A N2A Ni1A S2A 108.6(13) . . . . ?
C4A N2A Ni1A S2A -134.4(14) . . . . ?
C2A N1A Ni1A O1 -77.1(13) . . . . ?
C5A N1A Ni1A O1 160.4(14) . . . . ?
C3A N1A Ni1A O1 41.9(13) . . . . ?
C2A N1A Ni1A N2A -162.3(14) . . . . ?
C5A N1A Ni1A N2A 75.2(15) . . . . ?
C3A N1A Ni1A N2A -43.3(13) . . . . ?
C2A N1A Ni1A O2 102.0(13) . . . . ?
C5A N1A Ni1A O2 -20.6(14) . . . . ?
C3A N1A Ni1A O2 -139.0(13) . . . . ?
C2A N1A Ni1A S1A 19.0(15) . . . . ?
C5A N1A Ni1A S1A -103.5(16) . . . . ?
C3A N1A Ni1A S1A 138.0(15) . . . . ?
C2A N1A Ni1A S2A -152(3) . . . . ?
C5A N1A Ni1A S2A 85(3) . . . . ?
C3A N1A Ni1A S2A -33(4) . . . . ?
C13 O2 Ni1A O1 49(19) . . . . ?
Ni1 O2 Ni1A O1 176(100) . . . . ?
C13 O2 Ni1A N2A -174.6(6) . . . . ?
Ni1 O2 Ni1A N2A -48(3) . . . . ?
C13 O2 Ni1A N1A -97.8(7) . . . . ?
Ni1 O2 Ni1A N1A 29(3) . . . . ?
C13 O2 Ni1A S1A -12.4(7) . . . . ?
Ni1 O2 Ni1A S1A 114(3) . . . . ?
C13 O2 Ni1A S2A 94.7(5) . . . . ?
Ni1 O2 Ni1A S2A -139(3) . . . . ?
C10A S2A Ni1A O1 11(2) . . . . ?
C9A S2A Ni1A O1 -95.5(9) . . . . ?
C10A S2A Ni1A N2A 96(2) . . . . ?
C9A S2A Ni1A N2A -10.6(10) . . . . ?
C10A S2A Ni1A N1A 86(4) . . . . ?
C9A S2A Ni1A N1A -20(3) . . . . ?
C10A S2A Ni1A O2 -168(2) . . . . ?
C9A S2A Ni1A O2 85.8(9) . . . . ?
C10A S2A Ni1A S1A -85(2) . . . . ?
C9A S2A Ni1A S1A 168.8(12) . . . . ?
C2A C1A S1A C12A -131(3) . . . . ?
C2A C1A S1A Ni1A -33(3) . . . . ?
O1 Ni1A S1A C1A 95.4(17) . . . . ?
N2A Ni1A S1A C1A 3(4) . . . . ?
N1A Ni1A S1A C1A 7.5(18) . . . . ?
O2 Ni1A S1A C1A -86.2(17) . . . . ?
S2A Ni1A S1A C1A -174.5(16) . . . . ?
O1 Ni1A S1A C12A -155.7(18) . . . . ?
N2A Ni1A S1A C12A 112(3) . . . . ?
N1A Ni1A S1A C12A 116.4(19) . . . . ?
O2 Ni1A S1A C12A 22.7(18) . . . . ?
S2A Ni1A S1A C12A -65.6(19) . . . . ?
O1 C11 C10A S2A 12(5) . . . . ?
N3 C11 C10A S2A -174(2) . . . . ?
C10 C11 C10A S2A -26(17) . . . . ?
C9A S2A C10A C11 80(4) . . . . ?
Ni1A S2A C10A C11 -12(4) . . . . ?
O2 C13 C12A S1A 31(3) . . . . ?
N4 C13 C12A S1A -159.5(17) . . . . ?
C12 C13 C12A S1A -85(9) . . . . ?
C1A S1A C12A C13 67(3) . . . . ?
Ni1A S1A C12A C13 -33(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_CoAc2
_database_code_depnum_ccdc_archive 'CCDC 1407472'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H29 Co N2 O6 S2'
_chemical_formula_weight         456.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   7.5419(17)
_cell_length_b                   8.0477(18)
_cell_length_c                   16.687(4)
_cell_angle_alpha                78.174(3)
_cell_angle_beta                 82.069(3)
_cell_angle_gamma                86.421(3)
_cell_volume                     981.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9865
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.62

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_T_max  0.8589
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32449
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.75
_reflns_number_total             4580
_reflns_number_gt                3942
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0217P)²+1.9230P] 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         4580
_refine_ls_number_parameters     289
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002

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
Co1 Co 0.73544(4) 0.62414(4) 0.72571(2) 0.02021(9) Uani 1 1 d D . .
S1 S 0.7177(5) 0.3544(3) 0.82900(18) 0.0355(4) Uani 0.884(3) 1 d PD A 1
S2 S 0.56417(9) 0.62384(8) 0.60851(4) 0.02497(14) Uani 1 1 d . A .
O1 O 0.9835(3) 0.3170(2) 0.57064(12) 0.0282(4) Uani 1 1 d . . .
O2 O 0.9141(2) 0.4896(2) 0.65881(11) 0.0257(4) Uani 1 1 d . A .
O3 O 0.3512(10) 0.6505(15) 0.9205(4) 0.0701(14) Uani 0.884(3) 1 d PD A 1
O4 O 0.5129(11) 0.6849(15) 0.7980(3) 0.0342(10) Uani 0.884(3) 1 d PD A 1
O5 O 1.3121(3) 0.2426(3) 0.63405(14) 0.0402(5) Uani 1 1 d . . .
N1 N 0.9017(3) 0.7070(3) 0.80248(15) 0.0242(6) Uani 0.884(3) 1 d PD A 1
N2 N 0.8013(3) 0.8769(3) 0.66386(14) 0.0270(5) Uani 1 1 d . A .
C1 C 0.8925(9) 0.4095(9) 0.8827(3) 0.0329(9) Uani 0.884(3) 1 d PD A 1
H1A H 0.8789 0.3426 0.9398 0.040 Uiso 0.884(3) 1 calc PR A 1
H1B H 1.0105 0.3773 0.8549 0.040 Uiso 0.884(3) 1 calc PR A 1
C2 C 0.8900(4) 0.5957(4) 0.88559(18) 0.0296(7) Uani 0.884(3) 1 d PD A 1
H2A H 0.7780 0.6252 0.9190 0.036 Uiso 0.884(3) 1 calc PR A 1
H2B H 0.9918 0.6173 0.9133 0.036 Uiso 0.884(3) 1 calc PR A 1
C3 C 1.0895(4) 0.7052(5) 0.7598(2) 0.0294(7) Uani 0.884(3) 1 d PD A 1
H3A H 1.1151 0.5963 0.7409 0.035 Uiso 0.884(3) 1 calc PR A 1
H3B H 1.1732 0.7114 0.7998 0.035 Uiso 0.884(3) 1 calc PR A 1
C4 C 1.1226(4) 0.8507(4) 0.6864(2) 0.0355(8) Uani 0.884(3) 1 d PD A 1
H4A H 1.2441 0.8332 0.6576 0.043 Uiso 0.884(3) 1 calc PR A 1
H4B H 1.1225 0.9571 0.7075 0.043 Uiso 0.884(3) 1 calc PR A 1
C5 C 0.9910(4) 0.8759(4) 0.6233(2) 0.0282(7) Uani 0.884(3) 1 d PD A 1
H5A H 1.0133 0.9849 0.5840 0.034 Uiso 0.884(3) 1 calc PR A 1
H5B H 1.0103 0.7834 0.5917 0.034 Uiso 0.884(3) 1 calc PR A 1
C6 C 0.7792(5) 0.9821(6) 0.7269(2) 0.0301(9) Uani 0.884(3) 1 d PD A 1
H6A H 0.6518 1.0194 0.7367 0.036 Uiso 0.884(3) 1 calc PR A 1
H6B H 0.8510 1.0848 0.7068 0.036 Uiso 0.884(3) 1 calc PR A 1
C7 C 0.8393(5) 0.8830(4) 0.8087(2) 0.0301(7) Uani 0.884(3) 1 d PD A 1
H7A H 0.9375 0.9430 0.8231 0.036 Uiso 0.884(3) 1 calc PR A 1
H7B H 0.7379 0.8794 0.8535 0.036 Uiso 0.884(3) 1 calc PR A 1
C8 C 0.6831(4) 0.9435(3) 0.60011(17) 0.0318(6) Uani 1 1 d . . .
H8A H 0.7313 1.0498 0.5652 0.038 Uiso 1 1 calc R A .
H8B H 0.5624 0.9702 0.6270 0.038 Uiso 1 1 calc R . .
C9 C 0.6693(4) 0.8153(3) 0.54663(17) 0.0316(6) Uani 1 1 d . A .
H9A H 0.7905 0.7853 0.5212 0.038 Uiso 1 1 calc R . .
H9B H 0.5974 0.8655 0.5017 0.038 Uiso 1 1 calc R . .
C10 C 0.7000(3) 0.4594(3) 0.56869(16) 0.0236(5) Uani 1 1 d . . .
H10A H 0.6315 0.3541 0.5821 0.028 Uiso 1 1 calc R A .
H10B H 0.7220 0.4934 0.5078 0.028 Uiso 1 1 calc R . .
C11 C 0.8804(3) 0.4200(3) 0.60155(15) 0.0220(5) Uani 1 1 d . A .
C12A C 0.521(15) 0.437(11) 0.887(9) 0.0490(18) Uani 0.116(3) 1 d PD A 2
H12A H 0.4187 0.3701 0.8827 0.059 Uiso 0.116(3) 1 calc PR A 2
H12B H 0.5403 0.4050 0.9462 0.059 Uiso 0.116(3) 1 calc PR A 2
C13 C 0.4586(11) 0.5957(11) 0.8683(3) 0.0435(13) Uani 0.884(3) 1 d PD A 1
C14 C 1.3029(5) 0.2533(4) 0.7171(2) 0.0421(7) Uani 1 1 d . . .
H14A H 1.3522 0.3607 0.7211 0.063 Uiso 1 1 calc R . .
H14B H 1.3724 0.1582 0.7459 0.063 Uiso 1 1 calc R . .
H14C H 1.1777 0.2485 0.7425 0.063 Uiso 1 1 calc R . .
C2A C 1.022(3) 0.489(3) 0.8441(13) 0.0296(7) Uani 0.116(3) 1 d PD A 2
H2A1 H 1.1045 0.5153 0.8807 0.036 Uiso 0.116(3) 1 calc PR A 2
H2A2 H 1.0908 0.4230 0.8056 0.036 Uiso 0.116(3) 1 calc PR A 2
C3A C 0.900(3) 0.764(2) 0.8560(13) 0.0294(7) Uani 0.116(3) 1 d PD A 2
H3A1 H 0.9933 0.7577 0.8927 0.035 Uiso 0.116(3) 1 calc PR A 2
H3A2 H 0.7864 0.7257 0.8904 0.035 Uiso 0.116(3) 1 calc PR A 2
N1A N 0.953(2) 0.652(2) 0.7955(11) 0.0242(6) Uani 0.116(3) 1 d PD A 2
C6A C 1.011(4) 0.854(3) 0.6611(17) 0.0301(9) Uani 0.116(3) 1 d PD A 2
H6A1 H 1.0584 0.8197 0.6083 0.036 Uiso 0.116(3) 1 calc PR A 2
H6A2 H 1.0582 0.9676 0.6586 0.036 Uiso 0.116(3) 1 calc PR A 2
C5A C 0.745(5) 0.970(6) 0.746(2) 0.0282(7) Uani 0.116(3) 1 d PD A 2
H5A1 H 0.7276 1.0931 0.7250 0.034 Uiso 0.116(3) 1 calc PR A 2
H5A2 H 0.6276 0.9267 0.7741 0.034 Uiso 0.116(3) 1 calc PR A 2
C4A C 0.875(4) 0.945(3) 0.8102(18) 0.0355(8) Uani 0.116(3) 1 d PD A 2
H4A1 H 0.9931 0.9864 0.7823 0.043 Uiso 0.116(3) 1 calc PR A 2
H4A2 H 0.8316 1.0170 0.8510 0.043 Uiso 0.116(3) 1 calc PR A 2
S1A S 0.708(4) 0.329(3) 0.8375(16) 0.0355(4) Uani 0.116(3) 1 d PD A 2
C13A C 0.439(11) 0.616(10) 0.881(4) 0.0435(13) Uani 0.116(3) 1 d PD A 2
C12 C 0.5165(18) 0.4085(12) 0.8914(11) 0.0490(18) Uani 0.884(3) 1 d PD A 1
H12C H 0.4186 0.3376 0.8851 0.059 Uiso 0.884(3) 1 calc PR A 1
H12D H 0.5365 0.3820 0.9501 0.059 Uiso 0.884(3) 1 calc PR A 1
C7A C 1.094(3) 0.730(4) 0.7297(15) 0.0301(7) Uani 0.116(3) 1 d PD A 2
H7A1 H 1.1644 0.6399 0.7061 0.036 Uiso 0.116(3) 1 calc PR A 2
H7A2 H 1.1759 0.7915 0.7540 0.036 Uiso 0.116(3) 1 calc PR A 2
O3A O 0.332(10) 0.665(13) 0.934(4) 0.0701(14) Uani 0.116(3) 1 d PD A 2
C1A C 0.875(7) 0.382(9) 0.896(3) 0.0329(9) Uani 0.116(3) 1 d PD A 2
H1A1 H 0.8153 0.4431 0.9384 0.040 Uiso 0.116(3) 1 calc PR A 2
H1A2 H 0.9300 0.2751 0.9247 0.040 Uiso 0.116(3) 1 calc PR A 2
O6 O 0.2673(12) 1.0224(10) 0.8999(4) 0.116(2) Uani 0.701(6) 1 d PD B 3
C15 C 0.2419(9) 1.0342(8) 0.9760(4) 0.0658(17) Uani 0.701(6) 1 d PD B 3
H15A H 0.3433 0.9792 1.0034 0.099 Uiso 0.701(6) 1 calc PR B 3
H15B H 0.1314 0.9782 1.0028 0.099 Uiso 0.701(6) 1 calc PR B 3
H15C H 0.2318 1.1543 0.9801 0.099 Uiso 0.701(6) 1 calc PR B 3
O4A O 0.524(10) 0.675(13) 0.811(4) 0.0342(10) Uani 0.116(3) 1 d PD A 2
O6A O 0.195(2) 0.921(2) 0.9160(9) 0.116(2) Uani 0.299(6) 1 d PD B 4
C15A C 0.348(2) 0.996(2) 0.9189(12) 0.0658(17) Uani 0.299(6) 1 d PD B 4
H15D H 0.3664 1.0925 0.8723 0.099 Uiso 0.299(6) 1 calc PR B 4
H15E H 0.4487 0.9139 0.9157 0.099 Uiso 0.299(6) 1 calc PR B 4
H15F H 0.3401 1.0370 0.9708 0.099 Uiso 0.299(6) 1 calc PR B 4
H16 H 1.202(6) 0.262(6) 0.620(3) 0.069(14) Uiso 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
Co1 O4 2.022(9) . ?
Co1 O2 2.0329(18) . ?
Co1 O4A 2.07(8) . ?
Co1 N1 2.135(2) . ?
Co1 N2 2.138(2) . ?
Co1 N1A 2.186(15) . ?
Co1 S1 2.478(2) . ?
Co1 S2 2.4886(8) . ?
Co1 S1A 2.70(2) . ?
S1 C12 1.801(5) . ?
S1 C1 1.816(4) . ?
S2 C10 1.801(3) . ?
S2 C9 1.829(3) . ?
O1 C11 1.241(3) . ?
O2 C11 1.263(3) . ?
O3 C13 1.237(4) . ?
O4 C13 1.272(5) . ?
O5 C14 1.398(4) . ?
O5 H16 0.89(5) . ?
N1 C2 1.483(4) . ?
N1 C7 1.484(4) . ?
N1 C3 1.495(4) . ?
N2 C6 1.467(5) . ?
N2 C8 1.477(4) . ?
N2 C5 1.496(4) . ?
N2 C6A 1.58(3) . ?
N2 C5A 1.68(4) . ?
C1 C2 1.508(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.516(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.521(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.545(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.513(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.528(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12A C13A 1.52(2) . ?
C12A S1A 1.800(19) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13 C12 1.528(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2A N1A 1.497(14) . ?
C2A C1A 1.50(2) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A N1A 1.486(14) . ?
C3A C4A 1.515(16) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
N1A C7A 1.484(15) . ?
C6A C7A 1.531(19) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C5A C4A 1.528(17) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
S1A C1A 1.818(19) . ?
C13A O3A 1.223(19) . ?
C13A O4A 1.268(19) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
O6 C15 1.281(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O6A C15A 1.347(17) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 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
O4 Co1 O2 160.7(3) . . ?
O4 Co1 O4A 6.7(18) . . ?
O2 Co1 O4A 160(3) . . ?
O4 Co1 N1 90.8(2) . . ?
O2 Co1 N1 101.73(9) . . ?
O4A Co1 N1 86(2) . . ?
O4 Co1 N2 97.4(3) . . ?
O2 Co1 N2 99.90(8) . . ?
O4A Co1 N2 100(3) . . ?
N1 Co1 N2 75.56(10) . . ?
O4 Co1 N1A 103.6(5) . . ?
O2 Co1 N1A 87.0(5) . . ?
O4A Co1 N1A 97.9(19) . . ?
N1 Co1 N1A 15.6(4) . . ?
N2 Co1 N1A 83.0(5) . . ?
O4 Co1 S1 82.2(3) . . ?
O2 Co1 S1 83.99(11) . . ?
O4A Co1 S1 78(2) . . ?
N1 Co1 S1 86.12(10) . . ?
N2 Co1 S1 161.67(10) . . ?
N1A Co1 S1 79.3(5) . . ?
O4 Co1 S2 92.16(16) . . ?
O2 Co1 S2 80.88(5) . . ?
O4A Co1 S2 98.3(17) . . ?
N1 Co1 S2 160.77(7) . . ?
N2 Co1 S2 85.22(6) . . ?
N1A Co1 S2 161.4(5) . . ?
S1 Co1 S2 113.11(8) . . ?
O4 Co1 S1A 81.4(8) . . ?
O2 Co1 S1A 84.5(7) . . ?
O4A Co1 S1A 77(3) . . ?
N1 Co1 S1A 87.4(6) . . ?
N2 Co1 S1A 162.9(6) . . ?
N1A Co1 S1A 80.7(8) . . ?
S1 Co1 S1A 1.5(7) . . ?
S2 Co1 S1A 111.9(6) . . ?
C12 S1 C1 102.4(8) . . ?
C12 S1 Co1 97.3(4) . . ?
C1 S1 Co1 93.54(17) . . ?
C10 S2 C9 101.48(13) . . ?
C10 S2 Co1 95.87(8) . . ?
C9 S2 Co1 92.76(10) . . ?
C11 O2 Co1 125.80(17) . . ?
C13 O4 Co1 123.3(7) . . ?
C14 O5 H16 107(3) . . ?
C2 N1 C7 110.5(2) . . ?
C2 N1 C3 110.4(3) . . ?
C7 N1 C3 110.5(3) . . ?
C2 N1 Co1 111.76(18) . . ?
C7 N1 Co1 106.52(18) . . ?
C3 N1 Co1 107.09(18) . . ?
C6 N2 C8 110.0(2) . . ?
C6 N2 C5 110.7(2) . . ?
C8 N2 C5 108.7(2) . . ?
C6 N2 C6A 94.9(10) . . ?
C8 N2 C6A 133.0(10) . . ?
C5 N2 C6A 24.4(9) . . ?
C6 N2 C5A 11.5(14) . . ?
C8 N2 C5A 110.0(12) . . ?
C5 N2 C5A 120.3(12) . . ?
C6A N2 C5A 102.0(15) . . ?
C6 N2 Co1 107.0(2) . . ?
C8 N2 Co1 111.30(17) . . ?
C5 N2 Co1 109.05(17) . . ?
C6A N2 Co1 97.6(9) . . ?
C5A N2 Co1 96.9(14) . . ?
C2 C1 S1 113.5(4) . . ?
C2 C1 H1A 108.9 . . ?
S1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
S1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
N1 C2 C1 112.8(3) . . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C4 112.9(3) . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 C5 116.7(3) . . ?
C3 C4 H4A 108.1 . . ?
C5 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
C5 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
N2 C5 C4 111.4(3) . . ?
N2 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 C7 111.1(3) . . ?
N2 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 C6 111.5(3) . . ?
N1 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 C9 110.8(2) . . ?
N2 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 S2 110.3(2) . . ?
C8 C9 H9A 109.6 . . ?
S2 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
S2 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 S2 115.02(17) . . ?
C11 C10 H10A 108.5 . . ?
S2 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
S2 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
O1 C11 O2 124.3(2) . . ?
O1 C11 C10 116.8(2) . . ?
O2 C11 C10 119.0(2) . . ?
C13A C12A S1A 139(6) . . ?
C13A C12A H12A 102.5 . . ?
S1A C12A H12A 102.5 . . ?
C13A C12A H12B 102.4 . . ?
S1A C12A H12B 102.4 . . ?
H12A C12A H12B 104.9 . . ?
O3 C13 O4 123.2(10) . . ?
O3 C13 C12 115.7(8) . . ?
O4 C13 C12 121.1(8) . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1A C2A C1A 113(3) . . ?
N1A C2A H2A1 108.9 . . ?
C1A C2A H2A1 108.9 . . ?
N1A C2A H2A2 108.9 . . ?
C1A C2A H2A2 108.9 . . ?
H2A1 C2A H2A2 107.8 . . ?
N1A C3A C4A 109(2) . . ?
N1A C3A H3A1 109.8 . . ?
C4A C3A H3A1 109.8 . . ?
N1A C3A H3A2 109.8 . . ?
C4A C3A H3A2 109.8 . . ?
H3A1 C3A H3A2 108.2 . . ?
C3A N1A C7A 110.9(19) . . ?
C3A N1A C2A 105.7(16) . . ?
C7A N1A C2A 110.9(18) . . ?
C3A N1A Co1 112.2(13) . . ?
C7A N1A Co1 102.6(14) . . ?
C2A N1A Co1 114.6(13) . . ?
C7A C6A N2 120(2) . . ?
C7A C6A H6A1 107.2 . . ?
N2 C6A H6A1 107.2 . . ?
C7A C6A H6A2 107.2 . . ?
N2 C6A H6A2 107.2 . . ?
H6A1 C6A H6A2 106.9 . . ?
C4A C5A N2 118(3) . . ?
C4A C5A H5A1 107.9 . . ?
N2 C5A H5A1 107.9 . . ?
C4A C5A H5A2 107.9 . . ?
N2 C5A H5A2 107.9 . . ?
H5A1 C5A H5A2 107.2 . . ?
C3A C4A C5A 115(3) . . ?
C3A C4A H4A1 108.5 . . ?
C5A C4A H4A1 108.5 . . ?
C3A C4A H4A2 108.5 . . ?
C5A C4A H4A2 108.5 . . ?
H4A1 C4A H4A2 107.5 . . ?
C12A S1A C1A 96(7) . . ?
C12A S1A Co1 84(4) . . ?
C1A S1A Co1 93.9(18) . . ?
O3A C13A O4A 139(9) . . ?
O3A C13A C12A 126(8) . . ?
O4A C13A C12A 95(8) . . ?
C13 C12 S1 112.8(6) . . ?
C13 C12 H12C 109.0 . . ?
S1 C12 H12C 109.0 . . ?
C13 C12 H12D 109.0 . . ?
S1 C12 H12D 109.0 . . ?
H12C C12 H12D 107.8 . . ?
N1A C7A C6A 111(2) . . ?
N1A C7A H7A1 109.4 . . ?
C6A C7A H7A1 109.4 . . ?
N1A C7A H7A2 109.4 . . ?
C6A C7A H7A2 109.4 . . ?
H7A1 C7A H7A2 108.0 . . ?
C2A C1A S1A 114(3) . . ?
C2A C1A H1A1 108.7 . . ?
S1A C1A H1A1 108.7 . . ?
C2A C1A H1A2 108.7 . . ?
S1A C1A H1A2 108.7 . . ?
H1A1 C1A H1A2 107.6 . . ?
C13A O4A Co1 143(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Co1 S1 C12 1.3(7) . . . . ?
O2 Co1 S1 C12 -165.2(7) . . . . ?
O4A Co1 S1 C12 6(2) . . . . ?
N1 Co1 S1 C12 92.6(7) . . . . ?
N2 Co1 S1 C12 91.4(8) . . . . ?
N1A Co1 S1 C12 106.8(9) . . . . ?
S2 Co1 S1 C12 -87.8(7) . . . . ?
S1A Co1 S1 C12 -56(31) . . . . ?
O4 Co1 S1 C1 -101.8(4) . . . . ?
O2 Co1 S1 C1 91.8(3) . . . . ?
O4A Co1 S1 C1 -97(2) . . . . ?
N1 Co1 S1 C1 -10.4(3) . . . . ?
N2 Co1 S1 C1 -11.6(5) . . . . ?
N1A Co1 S1 C1 3.7(6) . . . . ?
S2 Co1 S1 C1 169.2(3) . . . . ?
S1A Co1 S1 C1 -159(31) . . . . ?
O4 Co1 S2 C10 -147.5(3) . . . . ?
O2 Co1 S2 C10 14.41(10) . . . . ?
O4A Co1 S2 C10 -145(3) . . . . ?
N1 Co1 S2 C10 113.9(2) . . . . ?
N2 Co1 S2 C10 115.25(11) . . . . ?
N1A Co1 S2 C10 64.4(14) . . . . ?
S1 Co1 S2 C10 -65.00(13) . . . . ?
S1A Co1 S2 C10 -65.8(8) . . . . ?
O4 Co1 S2 C9 110.7(3) . . . . ?
O2 Co1 S2 C9 -87.44(11) . . . . ?
O4A Co1 S2 C9 113(3) . . . . ?
N1 Co1 S2 C9 12.1(2) . . . . ?
N2 Co1 S2 C9 13.41(11) . . . . ?
N1A Co1 S2 C9 -37.4(14) . . . . ?
S1 Co1 S2 C9 -166.85(14) . . . . ?
S1A Co1 S2 C9 -167.7(8) . . . . ?
O4 Co1 O2 C11 53.7(5) . . . . ?
O4A Co1 O2 C11 73(5) . . . . ?
N1 Co1 O2 C11 -176.9(2) . . . . ?
N2 Co1 O2 C11 -99.8(2) . . . . ?
N1A Co1 O2 C11 177.9(5) . . . . ?
S1 Co1 O2 C11 98.3(2) . . . . ?
S2 Co1 O2 C11 -16.31(19) . . . . ?
S1A Co1 O2 C11 96.9(7) . . . . ?
O2 Co1 O4 C13 55.1(9) . . . . ?
O4A Co1 O4 C13 -35(26) . . . . ?
N1 Co1 O4 C13 -75.7(8) . . . . ?
N2 Co1 O4 C13 -151.2(7) . . . . ?
N1A Co1 O4 C13 -66.7(9) . . . . ?
S1 Co1 O4 C13 10.3(7) . . . . ?
S2 Co1 O4 C13 123.3(8) . . . . ?
S1A Co1 O4 C13 11.5(10) . . . . ?
O4 Co1 N1 C2 67.4(3) . . . . ?
O2 Co1 N1 C2 -97.8(2) . . . . ?
O4A Co1 N1 C2 63(3) . . . . ?
N2 Co1 N1 C2 164.9(2) . . . . ?
N1A Co1 N1 C2 -78(2) . . . . ?
S1 Co1 N1 C2 -14.8(2) . . . . ?
S2 Co1 N1 C2 166.25(17) . . . . ?
S1A Co1 N1 C2 -14.0(8) . . . . ?
O4 Co1 N1 C7 -53.4(3) . . . . ?
O2 Co1 N1 C7 141.4(2) . . . . ?
O4A Co1 N1 C7 -58(3) . . . . ?
N2 Co1 N1 C7 44.1(2) . . . . ?
N1A Co1 N1 C7 161(2) . . . . ?
S1 Co1 N1 C7 -135.5(2) . . . . ?
S2 Co1 N1 C7 45.5(3) . . . . ?
S1A Co1 N1 C7 -134.8(8) . . . . ?
O4 Co1 N1 C3 -171.6(3) . . . . ?
O2 Co1 N1 C3 23.2(2) . . . . ?
O4A Co1 N1 C3 -176(3) . . . . ?
N2 Co1 N1 C3 -74.1(2) . . . . ?
N1A Co1 N1 C3 42.9(19) . . . . ?
S1 Co1 N1 C3 106.2(2) . . . . ?
S2 Co1 N1 C3 -72.8(3) . . . . ?
S1A Co1 N1 C3 107.0(8) . . . . ?
O4 Co1 N2 C6 44.0(3) . . . . ?
O2 Co1 N2 C6 -144.6(2) . . . . ?
O4A Co1 N2 C6 37.9(18) . . . . ?
N1 Co1 N2 C6 -44.9(2) . . . . ?
N1A Co1 N2 C6 -58.9(5) . . . . ?
S1 Co1 N2 C6 -43.7(4) . . . . ?
S2 Co1 N2 C6 135.5(2) . . . . ?
S1A Co1 N2 C6 -41(3) . . . . ?
O4 Co1 N2 C8 -76.3(2) . . . . ?
O2 Co1 N2 C8 95.16(17) . . . . ?
O4A Co1 N2 C8 -82.3(18) . . . . ?
N1 Co1 N2 C8 -165.15(19) . . . . ?
N1A Co1 N2 C8 -179.1(5) . . . . ?
S1 Co1 N2 C8 -163.9(3) . . . . ?
S2 Co1 N2 C8 15.31(16) . . . . ?
S1A Co1 N2 C8 -161(3) . . . . ?
O4 Co1 N2 C5 163.8(3) . . . . ?
O2 Co1 N2 C5 -24.8(2) . . . . ?
O4A Co1 N2 C5 157.7(18) . . . . ?
N1 Co1 N2 C5 74.9(2) . . . . ?
N1A Co1 N2 C5 60.9(5) . . . . ?
S1 Co1 N2 C5 76.1(4) . . . . ?
S2 Co1 N2 C5 -104.65(19) . . . . ?
S1A Co1 N2 C5 79(3) . . . . ?
O4 Co1 N2 C6A 141.5(10) . . . . ?
O2 Co1 N2 C6A -47.1(10) . . . . ?
O4A Co1 N2 C6A 135(2) . . . . ?
N1 Co1 N2 C6A 52.6(10) . . . . ?
N1A Co1 N2 C6A 38.7(11) . . . . ?
S1 Co1 N2 C6A 53.8(11) . . . . ?
S2 Co1 N2 C6A -126.9(10) . . . . ?
S1A Co1 N2 C6A 56(3) . . . . ?
O4 Co1 N2 C5A 38.4(11) . . . . ?
O2 Co1 N2 C5A -150.2(11) . . . . ?
O4A Co1 N2 C5A 32(2) . . . . ?
N1 Co1 N2 C5A -50.5(11) . . . . ?
N1A Co1 N2 C5A -64.5(12) . . . . ?
S1 Co1 N2 C5A -49.3(12) . . . . ?
S2 Co1 N2 C5A 129.9(11) . . . . ?
S1A Co1 N2 C5A -47(3) . . . . ?
C12 S1 C1 C2 -62.2(5) . . . . ?
Co1 S1 C1 C2 36.0(4) . . . . ?
C7 N1 C2 C1 161.3(4) . . . . ?
C3 N1 C2 C1 -76.2(4) . . . . ?
Co1 N1 C2 C1 42.8(4) . . . . ?
S1 C1 C2 N1 -56.1(5) . . . . ?
C2 N1 C3 C4 -163.8(3) . . . . ?
C7 N1 C3 C4 -41.3(3) . . . . ?
Co1 N1 C3 C4 74.3(3) . . . . ?
N1 C3 C4 C5 -51.2(4) . . . . ?
C6 N2 C5 C4 45.0(3) . . . . ?
C8 N2 C5 C4 166.0(2) . . . . ?
C6A N2 C5 C4 -7(2) . . . . ?
C5A N2 C5 C4 38.0(16) . . . . ?
Co1 N2 C5 C4 -72.5(3) . . . . ?
C3 C4 C5 N2 49.3(4) . . . . ?
C8 N2 C6 C7 158.0(3) . . . . ?
C5 N2 C6 C7 -81.7(4) . . . . ?
C6A N2 C6 C7 -62.6(10) . . . . ?
C5A N2 C6 C7 66(6) . . . . ?
Co1 N2 C6 C7 37.0(3) . . . . ?
C2 N1 C7 C6 -157.6(3) . . . . ?
C3 N1 C7 C6 80.0(3) . . . . ?
Co1 N1 C7 C6 -36.0(3) . . . . ?
N2 C6 C7 N1 -0.6(4) . . . . ?
C6 N2 C8 C9 -166.2(3) . . . . ?
C5 N2 C8 C9 72.3(3) . . . . ?
C6A N2 C8 C9 76.1(13) . . . . ?
C5A N2 C8 C9 -154.0(15) . . . . ?
Co1 N2 C8 C9 -47.8(3) . . . . ?
N2 C8 C9 S2 63.6(3) . . . . ?
C10 S2 C9 C8 -138.4(2) . . . . ?
Co1 S2 C9 C8 -41.8(2) . . . . ?
C9 S2 C10 C11 78.8(2) . . . . ?
Co1 S2 C10 C11 -15.22(19) . . . . ?
Co1 O2 C11 O1 -168.15(18) . . . . ?
Co1 O2 C11 C10 10.2(3) . . . . ?
S2 C10 C11 O1 -174.48(18) . . . . ?
S2 C10 C11 O2 7.1(3) . . . . ?
Co1 O4 C13 O3 162.0(9) . . . . ?
Co1 O4 C13 C12 -21.2(14) . . . . ?
C4A C3A N1A C7A 45(2) . . . . ?
C4A C3A N1A C2A 165.2(19) . . . . ?
C4A C3A N1A Co1 -69(2) . . . . ?
C1A C2A N1A C3A 75(3) . . . . ?
C1A C2A N1A C7A -165(3) . . . . ?
C1A C2A N1A Co1 -49(3) . . . . ?
O4 Co1 N1A C3A -21.4(15) . . . . ?
O2 Co1 N1A C3A 174.9(14) . . . . ?
O4A Co1 N1A C3A -25(3) . . . . ?
N1 Co1 N1A C3A 14.2(14) . . . . ?
N2 Co1 N1A C3A 74.6(13) . . . . ?
S1 Co1 N1A C3A -100.6(14) . . . . ?
S2 Co1 N1A C3A 125.7(14) . . . . ?
S1A Co1 N1A C3A -100.2(16) . . . . ?
O4 Co1 N1A C7A -140.5(15) . . . . ?
O2 Co1 N1A C7A 55.8(15) . . . . ?
O4A Co1 N1A C7A -144(3) . . . . ?
N1 Co1 N1A C7A -105(3) . . . . ?
N2 Co1 N1A C7A -44.5(15) . . . . ?
S1 Co1 N1A C7A 140.3(15) . . . . ?
S2 Co1 N1A C7A 7(3) . . . . ?
S1A Co1 N1A C7A 140.7(17) . . . . ?
O4 Co1 N1A C2A 99.2(15) . . . . ?
O2 Co1 N1A C2A -64.5(14) . . . . ?
O4A Co1 N1A C2A 96(3) . . . . ?
N1 Co1 N1A C2A 135(3) . . . . ?
N2 Co1 N1A C2A -164.9(15) . . . . ?
S1 Co1 N1A C2A 20.0(14) . . . . ?
S2 Co1 N1A C2A -113.7(18) . . . . ?
S1A Co1 N1A C2A 20.4(16) . . . . ?
C6 N2 C6A C7A 77(2) . . . . ?
C8 N2 C6A C7A -159.9(18) . . . . ?
C5 N2 C6A C7A -151(4) . . . . ?
C5A N2 C6A C7A 68(3) . . . . ?
Co1 N2 C6A C7A -31(2) . . . . ?
C6 N2 C5A C4A -75(6) . . . . ?
C8 N2 C5A C4A -168(2) . . . . ?
C5 N2 C5A C4A -40(3) . . . . ?
C6A N2 C5A C4A -23(3) . . . . ?
Co1 N2 C5A C4A 77(3) . . . . ?
N1A C3A C4A C5A 55(3) . . . . ?
N2 C5A C4A C3A -65(4) . . . . ?
C13A C12A S1A C1A 83(18) . . . . ?
C13A C12A S1A Co1 -11(18) . . . . ?
O4 Co1 S1A C12A -3(6) . . . . ?
O2 Co1 S1A C12A -170(6) . . . . ?
O4A Co1 S1A C12A 2(6) . . . . ?
N1 Co1 S1A C12A 88(6) . . . . ?
N2 Co1 S1A C12A 84(6) . . . . ?
N1A Co1 S1A C12A 102(6) . . . . ?
S1 Co1 S1A C12A 119(32) . . . . ?
S2 Co1 S1A C12A -92(6) . . . . ?
O4 Co1 S1A C1A -99(3) . . . . ?
O2 Co1 S1A C1A 94(3) . . . . ?
O4A Co1 S1A C1A -95(3) . . . . ?
N1 Co1 S1A C1A -8(3) . . . . ?
N2 Co1 S1A C1A -12(4) . . . . ?
N1A Co1 S1A C1A 6(3) . . . . ?
S1 Co1 S1A C1A 23(30) . . . . ?
S2 Co1 S1A C1A 172(3) . . . . ?
S1A C12A C13A O3A -163(14) . . . . ?
S1A C12A C13A O4A 15(20) . . . . ?
O3 C13 C12 S1 -162.5(11) . . . . ?
O4 C13 C12 S1 20.6(18) . . . . ?
C1 S1 C12 C13 85.2(13) . . . . ?
Co1 S1 C12 C13 -10.1(13) . . . . ?
C3A N1A C7A C6A -84(2) . . . . ?
C2A N1A C7A C6A 159(2) . . . . ?
Co1 N1A C7A C6A 36(2) . . . . ?
N2 C6A C7A N1A -3(3) . . . . ?
N1A C2A C1A S1A 57(6) . . . . ?
C12A S1A C1A C2A -117(6) . . . . ?
Co1 S1A C1A C2A -33(5) . . . . ?
O3A C13A O4A Co1 165(10) . . . . ?
C12A C13A O4A Co1 -13(14) . . . . ?
O4 Co1 O4A C13A 141(35) . . . . ?
O2 Co1 O4A C13A 33(14) . . . . ?
N1 Co1 O4A C13A -80(11) . . . . ?
N2 Co1 O4A C13A -154(10) . . . . ?
N1A Co1 O4A C13A -70(11) . . . . ?
S1 Co1 O4A C13A 7(10) . . . . ?
S2 Co1 O4A C13A 119(10) . . . . ?
S1A Co1 O4A C13A 8(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.75
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_FeAc2
_database_code_depnum_ccdc_archive 'CCDC 1407473'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H28 Fe N2 O6 S2'
_chemical_formula_weight         452.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   7.486(7)
_cell_length_b                   8.040(8)
_cell_length_c                   16.740(16)
_cell_angle_alpha                78.165(13)
_cell_angle_beta                 82.235(13)
_cell_angle_gamma                86.603(13)
_cell_volume                     976.5(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3727
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9049
_exptl_absorpt_correction_T_max  0.9049
_exptl_absorpt_process_details   sadabs

_exptl_special_details           ?

_diffrn_ambient_temperature      110(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10836
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         28.81
_reflns_number_total             4570
_reflns_number_gt                3313
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0780P)²+0.0088P] 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         4570
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1647
_refine_ls_wR_factor_gt          0.1555
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_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
Fe1 Fe 0.26737(6) 0.87691(6) 0.27456(3) 0.01878(17) Uani 1 1 d . . .
S1 S 0.27862(16) 1.15097(14) 0.16747(6) 0.0369(3) Uani 1 1 d . . .
S2 S 0.43719(12) 0.86929(12) 0.39584(5) 0.0228(2) Uani 1 1 d . . .
O1 O 0.0868(3) 1.0039(3) 0.34378(15) 0.0229(6) Uani 1 1 d . . .
O2 O 0.0195(3) 1.1813(3) 0.42955(15) 0.0249(6) Uani 1 1 d . . .
O3 O 0.4847(3) 0.8205(4) 0.19701(17) 0.0341(7) Uani 1 1 d . . .
O4 O 0.6550(4) 0.8558(6) 0.07713(18) 0.0698(13) Uani 1 1 d . . .
O5 O 0.3109(4) 0.7462(4) 0.63335(17) 0.0343(7) Uani 1 1 d . . .
O6 O 0.7195(13) 0.5053(10) 0.0982(3) 0.188(4) Uani 1 1 d . . .
N1 N 0.1981(4) 0.6188(4) 0.3362(2) 0.0252(7) Uani 1 1 d . . .
C2 C 0.3024(6) 0.7594(6) 0.7165(3) 0.0379(10) Uani 1 1 d . . .
H2A H 0.3644 0.8611 0.7200 0.057 Uiso 1 1 calc R . .
H2B H 0.3609 0.6584 0.7470 0.057 Uiso 1 1 calc R . .
H2C H 0.1759 0.7677 0.7402 0.057 Uiso 1 1 calc R . .
C1 C 0.1056(6) 1.0863(5) 0.1140(2) 0.0342(10) Uani 1 1 d . . .
H1A H -0.0144 1.1193 0.1400 0.041 Uiso 1 1 calc R . .
H1B H 0.1207 1.1489 0.0562 0.041 Uiso 1 1 calc R . .
C3 C 0.1104(6) 0.8957(6) 0.1147(3) 0.0372(10) Uani 1 1 d . . .
H3A H 0.0103 0.8705 0.0864 0.045 Uiso 1 1 calc R . .
H3B H 0.2250 0.8649 0.0833 0.045 Uiso 1 1 calc R . .
N3 N 0.0951(5) 0.7912(4) 0.1970(2) 0.0320(8) Uani 1 1 d . . .
C4 C -0.0898(5) 0.7895(6) 0.2419(3) 0.0360(10) Uani 1 1 d . . .
H4A H -0.1772 0.7876 0.2027 0.043 Uiso 1 1 calc R . .
H4B H -0.1130 0.8963 0.2629 0.043 Uiso 1 1 calc R . .
C5 C -0.1228(6) 0.6433(6) 0.3120(3) 0.0448(12) Uani 1 1 d . . .
H5A H -0.2460 0.6574 0.3403 0.054 Uiso 1 1 calc R . .
H5B H -0.1193 0.5381 0.2896 0.054 Uiso 1 1 calc R . .
C6 C 0.0051(5) 0.6200(5) 0.3736(3) 0.0380(11) Uani 1 1 d . . .
H6A H -0.0187 0.5113 0.4129 0.046 Uiso 1 1 calc R . .
H6B H -0.0161 0.7129 0.4048 0.046 Uiso 1 1 calc R . .
C7 C 0.3130(6) 0.5531(5) 0.4002(2) 0.0281(9) Uani 1 1 d . . .
H7A H 0.4353 0.5266 0.3743 0.034 Uiso 1 1 calc R . .
H7B H 0.2635 0.4463 0.4344 0.034 Uiso 1 1 calc R . .
C8 C 0.3253(6) 0.6798(5) 0.4545(2) 0.0282(9) Uani 1 1 d . . .
H8A H 0.3935 0.6273 0.5005 0.034 Uiso 1 1 calc R . .
H8B H 0.2026 0.7114 0.4781 0.034 Uiso 1 1 calc R . .
C9 C 0.3022(5) 1.0361(4) 0.4334(2) 0.0217(8) Uani 1 1 d . . .
H9A H 0.2797 1.0044 0.4942 0.026 Uiso 1 1 calc R . .
H9B H 0.3723 1.1410 0.4193 0.026 Uiso 1 1 calc R . .
C10 C 0.1217(5) 1.0753(4) 0.4003(2) 0.0199(7) Uani 1 1 d . . .
C11 C 0.2261(6) 0.5151(5) 0.2712(2) 0.0326(9) Uani 1 1 d . . .
H11A H 0.1619 0.4074 0.2914 0.039 Uiso 1 1 calc R . .
H11B H 0.3563 0.4864 0.2601 0.039 Uiso 1 1 calc R . .
C12 C 0.1589(6) 0.6072(6) 0.1919(3) 0.0383(10) Uani 1 1 d . . .
H12A H 0.0577 0.5451 0.1807 0.046 Uiso 1 1 calc R . .
H12B H 0.2571 0.6090 0.1458 0.046 Uiso 1 1 calc R . .
C13 C 0.4813(6) 1.0937(8) 0.1085(3) 0.0534(15) Uani 1 1 d . . .
H13A H 0.4637 1.1221 0.0496 0.064 Uiso 1 1 calc R . .
H13B H 0.5790 1.1647 0.1160 0.064 Uiso 1 1 calc R . .
C14 C 0.5437(5) 0.9086(8) 0.1289(2) 0.0448(13) Uani 1 1 d . . .
C15 C 0.7541(12) 0.4728(9) 0.0300(5) 0.105(3) Uani 1 1 d . . .
H15A H 0.8522 0.5438 -0.0011 0.157 Uiso 1 1 calc R . .
H15B H 0.6468 0.4959 0.0013 0.157 Uiso 1 1 calc R . .
H15C H 0.7912 0.3526 0.0348 0.157 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
Fe1 O1 2.028(3) . ?
Fe1 O3 2.030(3) . ?
Fe1 N1 2.178(4) . ?
Fe1 N3 2.179(3) . ?
Fe1 S2 2.526(2) . ?
Fe1 S1 2.537(2) . ?
S1 C13 1.786(5) . ?
S1 C1 1.826(4) . ?
S2 C9 1.797(4) . ?
S2 C8 1.817(4) . ?
O1 C10 1.265(4) . ?
O2 C10 1.243(4) . ?
O3 C14 1.252(5) . ?
O4 C14 1.240(5) . ?
O5 C2 1.409(5) . ?
O6 C15 1.213(9) . ?
N1 C7 1.460(5) . ?
N1 C11 1.487(5) . ?
N1 C6 1.495(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 C3 1.528(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 N3 1.453(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N3 C4 1.483(5) . ?
N3 C12 1.543(6) . ?
C4 C5 1.487(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.477(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.512(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.515(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.517(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 162.22(12) . . ?
O1 Fe1 N1 98.27(12) . . ?
O3 Fe1 N1 98.50(13) . . ?
O1 Fe1 N3 101.60(13) . . ?
O3 Fe1 N3 88.53(14) . . ?
N1 Fe1 N3 74.63(13) . . ?
O1 Fe1 S2 79.97(9) . . ?
O3 Fe1 S2 95.92(11) . . ?
N1 Fe1 S2 84.11(10) . . ?
N3 Fe1 S2 158.70(10) . . ?
O1 Fe1 S1 85.80(10) . . ?
O3 Fe1 S1 80.54(10) . . ?
N1 Fe1 S1 159.52(9) . . ?
N3 Fe1 S1 84.89(11) . . ?
S2 Fe1 S1 116.37(6) . . ?
C13 S1 C1 101.9(2) . . ?
C13 S1 Fe1 95.36(18) . . ?
C1 S1 Fe1 93.31(15) . . ?
C9 S2 C8 102.13(18) . . ?
C9 S2 Fe1 95.02(13) . . ?
C8 S2 Fe1 92.52(14) . . ?
C10 O1 Fe1 125.8(2) . . ?
C14 O3 Fe1 126.8(3) . . ?
C7 N1 C11 110.4(3) . . ?
C7 N1 C6 109.6(3) . . ?
C11 N1 C6 111.1(3) . . ?
C7 N1 Fe1 111.1(2) . . ?
C11 N1 Fe1 106.0(2) . . ?
C6 N1 Fe1 108.7(2) . . ?
O5 C2 H2A 109.5 . . ?
O5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C1 S1 113.9(3) . . ?
C3 C1 H1A 108.8 . . ?
S1 C1 H1A 108.8 . . ?
C3 C1 H1B 108.8 . . ?
S1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
N3 C3 C1 113.4(3) . . ?
N3 C3 H3A 108.9 . . ?
C1 C3 H3A 108.9 . . ?
N3 C3 H3B 108.9 . . ?
C1 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C3 N3 C4 113.8(3) . . ?
C3 N3 C12 109.4(3) . . ?
C4 N3 C12 109.1(3) . . ?
C3 N3 Fe1 112.0(3) . . ?
C4 N3 Fe1 105.9(3) . . ?
C12 N3 Fe1 106.3(2) . . ?
N3 C4 C5 114.3(3) . . ?
N3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
N3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C4 115.7(4) . . ?
C6 C5 H5A 108.3 . . ?
C4 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 N1 113.0(4) . . ?
C5 C6 H6A 109.0 . . ?
N1 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
N1 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C8 111.5(3) . . ?
N1 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 S2 110.6(3) . . ?
C7 C8 H8A 109.5 . . ?
S2 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
S2 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 S2 115.1(2) . . ?
C10 C9 H9A 108.5 . . ?
S2 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
S2 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
O2 C10 O1 124.1(3) . . ?
O2 C10 C9 116.8(3) . . ?
O1 C10 C9 119.1(3) . . ?
N1 C11 C12 112.3(3) . . ?
N1 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N1 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 N3 111.2(3) . . ?
C11 C12 H12A 109.4 . . ?
N3 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
N3 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 S1 116.0(3) . . ?
C14 C13 H13A 108.3 . . ?
S1 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
S1 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
O4 C14 O3 124.2(5) . . ?
O4 C14 C13 117.2(4) . . ?
O3 C14 C13 118.6(4) . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Fe1 S1 C13 164.25(18) . . . . ?
O3 Fe1 S1 C13 -4.32(17) . . . . ?
N1 Fe1 S1 C13 -93.3(3) . . . . ?
N3 Fe1 S1 C13 -93.69(19) . . . . ?
S2 Fe1 S1 C13 87.63(18) . . . . ?
O1 Fe1 S1 C1 -93.42(17) . . . . ?
O3 Fe1 S1 C1 98.01(17) . . . . ?
N1 Fe1 S1 C1 9.0(3) . . . . ?
N3 Fe1 S1 C1 8.65(16) . . . . ?
S2 Fe1 S1 C1 -170.04(14) . . . . ?
O1 Fe1 S2 C9 -17.01(14) . . . . ?
O3 Fe1 S2 C9 145.51(16) . . . . ?
N1 Fe1 S2 C9 -116.51(16) . . . . ?
N3 Fe1 S2 C9 -113.2(3) . . . . ?
S1 Fe1 S2 C9 63.16(14) . . . . ?
O1 Fe1 S2 C8 85.41(16) . . . . ?
O3 Fe1 S2 C8 -112.07(16) . . . . ?
N1 Fe1 S2 C8 -14.09(15) . . . . ?
N3 Fe1 S2 C8 -10.8(3) . . . . ?
S1 Fe1 S2 C8 165.58(13) . . . . ?
O3 Fe1 O1 C10 -57.9(5) . . . . ?
N1 Fe1 O1 C10 102.5(3) . . . . ?
N3 Fe1 O1 C10 178.4(3) . . . . ?
S2 Fe1 O1 C10 20.0(3) . . . . ?
S1 Fe1 O1 C10 -97.7(3) . . . . ?
O1 Fe1 O3 C14 -46.0(5) . . . . ?
N1 Fe1 O3 C14 153.6(3) . . . . ?
N3 Fe1 O3 C14 79.3(4) . . . . ?
S2 Fe1 O3 C14 -121.5(3) . . . . ?
S1 Fe1 O3 C14 -5.7(3) . . . . ?
O1 Fe1 N1 C7 -93.7(2) . . . . ?
O3 Fe1 N1 C7 80.4(2) . . . . ?
N3 Fe1 N1 C7 166.5(3) . . . . ?
S2 Fe1 N1 C7 -14.7(2) . . . . ?
S1 Fe1 N1 C7 166.1(2) . . . . ?
O1 Fe1 N1 C11 146.5(2) . . . . ?
O3 Fe1 N1 C11 -39.5(2) . . . . ?
N3 Fe1 N1 C11 46.6(2) . . . . ?
S2 Fe1 N1 C11 -134.6(2) . . . . ?
S1 Fe1 N1 C11 46.2(4) . . . . ?
O1 Fe1 N1 C6 27.0(3) . . . . ?
O3 Fe1 N1 C6 -158.9(3) . . . . ?
N3 Fe1 N1 C6 -72.8(3) . . . . ?
S2 Fe1 N1 C6 105.9(3) . . . . ?
S1 Fe1 N1 C6 -73.2(4) . . . . ?
C13 S1 C1 C3 62.0(4) . . . . ?
Fe1 S1 C1 C3 -34.2(3) . . . . ?
S1 C1 C3 N3 56.6(5) . . . . ?
C1 C3 N3 C4 75.0(5) . . . . ?
C1 C3 N3 C12 -162.7(3) . . . . ?
C1 C3 N3 Fe1 -45.1(4) . . . . ?
O1 Fe1 N3 C3 101.9(3) . . . . ?
O3 Fe1 N3 C3 -63.4(3) . . . . ?
N1 Fe1 N3 C3 -162.6(3) . . . . ?
S2 Fe1 N3 C3 -166.0(2) . . . . ?
S1 Fe1 N3 C3 17.2(3) . . . . ?
O1 Fe1 N3 C4 -22.7(3) . . . . ?
O3 Fe1 N3 C4 172.0(3) . . . . ?
N1 Fe1 N3 C4 72.7(3) . . . . ?
S2 Fe1 N3 C4 69.4(4) . . . . ?
S1 Fe1 N3 C4 -107.4(2) . . . . ?
O1 Fe1 N3 C12 -138.7(2) . . . . ?
O3 Fe1 N3 C12 56.0(3) . . . . ?
N1 Fe1 N3 C12 -43.2(2) . . . . ?
S2 Fe1 N3 C12 -46.6(4) . . . . ?
S1 Fe1 N3 C12 136.6(2) . . . . ?
C3 N3 C4 C5 160.3(4) . . . . ?
C12 N3 C4 C5 37.8(5) . . . . ?
Fe1 N3 C4 C5 -76.3(4) . . . . ?
N3 C4 C5 C6 54.2(5) . . . . ?
C4 C5 C6 N1 -51.0(5) . . . . ?
C7 N1 C6 C5 -165.6(3) . . . . ?
C11 N1 C6 C5 -43.4(4) . . . . ?
Fe1 N1 C6 C5 72.8(4) . . . . ?
C11 N1 C7 C8 165.0(3) . . . . ?
C6 N1 C7 C8 -72.4(4) . . . . ?
Fe1 N1 C7 C8 47.7(4) . . . . ?
N1 C7 C8 S2 -64.9(4) . . . . ?
C9 S2 C8 C7 138.3(3) . . . . ?
Fe1 S2 C8 C7 42.6(3) . . . . ?
C8 S2 C9 C10 -76.3(3) . . . . ?
Fe1 S2 C9 C10 17.4(3) . . . . ?
Fe1 O1 C10 O2 164.0(3) . . . . ?
Fe1 O1 C10 C9 -13.5(4) . . . . ?
S2 C9 C10 O2 174.9(3) . . . . ?
S2 C9 C10 O1 -7.3(4) . . . . ?
C7 N1 C11 C12 -161.7(4) . . . . ?
C6 N1 C11 C12 76.5(4) . . . . ?
Fe1 N1 C11 C12 -41.4(4) . . . . ?
N1 C11 C12 N3 5.3(5) . . . . ?
C3 N3 C12 C11 154.3(4) . . . . ?
C4 N3 C12 C11 -80.6(4) . . . . ?
Fe1 N3 C12 C11 33.2(4) . . . . ?
C1 S1 C13 C14 -82.1(3) . . . . ?
Fe1 S1 C13 C14 12.5(3) . . . . ?
Fe1 O3 C14 O4 -166.1(3) . . . . ?
Fe1 O3 C14 C13 16.1(5) . . . . ?
S1 C13 C14 O4 162.6(3) . . . . ?
S1 C13 C14 O3 -19.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.894
_diffrn_reflns_theta_full        28.81
_diffrn_measured_fraction_theta_full 0.894
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.106


# start Validation Reply Form
_vrf_PLAT029_FeAc2               
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.894 Note  
RESPONSE: no reflections at high theta
;
_vrf_PLAT430_FeAc2               
;
PROBLEM: Short Inter D...A Contact  O2     ..  O5      ..       2.80 Ang.  
RESPONSE: hydrogen bonding holds them in close contact
;
####################################################################### 
# 
# 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_CuAc2
_database_code_depnum_ccdc_archive 'CCDC 1407474'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H56 Cu2 N4 O12 S4'
_chemical_formula_weight         920.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/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                   19.683(3)
_cell_length_b                   12.1661(19)
_cell_length_c                   19.517(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.346(3)
_cell_angle_gamma                90.00
_cell_volume                     4484.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6041
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      17.12

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8417
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46585
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         21.89
_reflns_number_total             2566
_reflns_number_gt                1968
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0538P)²+4.3615P] 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         2566
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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
Cu1 Cu 0.12023(3) 0.89352(4) 0.14135(3) 0.0353(3) Uani 1 1 d . . .
S1 S 0.15683(7) 0.78529(11) 0.39174(6) 0.0468(4) Uani 1 1 d . . .
S2 S 0.09706(7) 0.80814(13) 0.02718(7) 0.0586(5) Uani 1 1 d . . .
O1 O -0.02361(17) 0.9066(3) 0.09840(19) 0.0522(10) Uani 1 1 d . . .
O2 O 0.05380(17) 0.7976(2) 0.17060(16) 0.0389(8) Uani 1 1 d . . .
O3 O 0.21557(15) 0.7947(2) 0.16524(16) 0.0372(8) Uani 1 1 d . . .
O4 O 0.29049(18) 0.7097(3) 0.11590(17) 0.0514(9) Uani 1 1 d . . .
N1 N 0.1660(2) 1.0171(3) 0.1020(2) 0.0521(12) Uani 1 1 d . . .
N2 N 0.13880(19) 1.0010(3) 0.22464(18) 0.0365(10) Uani 1 1 d . . .
O6 O 0.3783(2) 0.9451(3) 0.3096(2) 0.0875(13) Uani 1 1 d . . .
C1 C 0.1108(3) 1.1052(4) 0.0800(3) 0.0678(18) Uani 1 1 d . . .
H1A H 0.0658 1.0720 0.0514 0.081 Uiso 1 1 calc R . .
H1B H 0.1260 1.1596 0.0496 0.081 Uiso 1 1 calc R . .
C2 C 0.0986(3) 1.1629(4) 0.1441(3) 0.0645(17) Uani 1 1 d . . .
H2A H 0.0577 1.2130 0.1270 0.077 Uiso 1 1 calc R . .
H2B H 0.1406 1.2090 0.1658 0.077 Uiso 1 1 calc R . .
C3 C 0.0850(3) 1.0906(4) 0.2022(3) 0.0466(14) Uani 1 1 d . . .
H3A H 0.0855 1.1367 0.2441 0.056 Uiso 1 1 calc R . .
H3B H 0.0373 1.0574 0.1846 0.056 Uiso 1 1 calc R . .
C4 C 0.2117(3) 1.0442(4) 0.2340(3) 0.0506(14) Uani 1 1 d . . .
H4A H 0.2466 0.9943 0.2654 0.061 Uiso 1 1 calc R . .
H4B H 0.2163 1.1174 0.2571 0.061 Uiso 1 1 calc R . .
C5 C 0.2272(3) 1.0539(5) 0.1603(3) 0.0645(17) Uani 1 1 d . . .
H5A H 0.2383 1.1312 0.1520 0.077 Uiso 1 1 calc R . .
H5B H 0.2690 1.0085 0.1606 0.077 Uiso 1 1 calc R . .
C6 C 0.1313(2) 0.9548(4) 0.2926(2) 0.0393(13) Uani 1 1 d . . .
H6A H 0.0807 0.9388 0.2870 0.047 Uiso 1 1 calc R . .
H6B H 0.1468 1.0106 0.3308 0.047 Uiso 1 1 calc R . .
C7 C 0.1742(2) 0.8501(4) 0.3154(2) 0.0440(13) Uani 1 1 d . . .
H7A H 0.2252 0.8680 0.3269 0.053 Uiso 1 1 calc R . .
H7B H 0.1630 0.7976 0.2750 0.053 Uiso 1 1 calc R . .
C8 C -0.0651(2) 0.7441(4) 0.1453(3) 0.0481(14) Uani 1 1 d . . .
H8A H -0.0569 0.7302 0.1970 0.058 Uiso 1 1 calc R . .
H8B H -0.0579 0.6737 0.1230 0.058 Uiso 1 1 calc R . .
C9 C -0.0090(3) 0.8260(4) 0.1362(3) 0.0370(12) Uani 1 1 d . . .
C10 C 0.1892(4) 0.9813(5) 0.0390(3) 0.076(2) Uani 1 1 d . . .
H10A H 0.2025 1.0467 0.0155 0.091 Uiso 1 1 calc R . .
H10B H 0.2316 0.9340 0.0554 0.091 Uiso 1 1 calc R . .
C11 C 0.1325(4) 0.9196(5) -0.0136(3) 0.076(2) Uani 1 1 d . . .
H11A H 0.1519 0.8895 -0.0513 0.091 Uiso 1 1 calc R . .
H11B H 0.0937 0.9708 -0.0365 0.091 Uiso 1 1 calc R . .
C12 C 0.1701(2) 0.7144(4) 0.0482(2) 0.0428(13) Uani 1 1 d . . .
H12A H 0.1520 0.6402 0.0545 0.051 Uiso 1 1 calc R . .
H12B H 0.1899 0.7109 0.0069 0.051 Uiso 1 1 calc R . .
C13 C 0.2303(3) 0.7424(4) 0.1152(3) 0.0375(12) Uani 1 1 d . . .
O7 O -0.3872(2) 0.8395(4) 0.3041(2) 0.0877(13) Uani 1 1 d . . .
C14 C 0.4014(3) 1.0534(4) 0.3036(3) 0.0689(17) Uani 1 1 d . . .
H14A H 0.3908 1.0994 0.3405 0.103 Uiso 1 1 calc R . .
H14B H 0.3770 1.0827 0.2564 0.103 Uiso 1 1 calc R . .
H14C H 0.4526 1.0532 0.3099 0.103 Uiso 1 1 calc R . .
C16 C -0.4307(4) 0.8664(7) 0.3442(4) 0.117(3) Uani 1 1 d . . .
H16A H -0.4111 0.9295 0.3746 0.175 Uiso 1 1 calc R . .
H16B H -0.4350 0.8037 0.3742 0.175 Uiso 1 1 calc R . .
H16C H -0.4775 0.8855 0.3128 0.175 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
Cu1 O2 1.954(3) . ?
Cu1 N1 2.013(4) . ?
Cu1 N2 2.038(3) . ?
Cu1 O3 2.166(3) . ?
Cu1 S2 2.3831(14) . ?
S1 C7 1.800(4) . ?
S1 C8 1.816(5) 2 ?
S2 C12 1.789(5) . ?
S2 C11 1.808(6) . ?
O1 C9 1.212(5) . ?
O2 C9 1.278(5) . ?
O3 C13 1.265(5) . ?
O4 C13 1.246(5) . ?
N1 C5 1.475(7) . ?
N1 C10 1.491(6) . ?
N1 C1 1.500(6) . ?
N2 C6 1.486(5) . ?
N2 C4 1.490(5) . ?
N2 C3 1.497(5) . ?
O6 C14 1.410(6) . ?
C1 C2 1.511(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.516(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.557(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.523(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.534(6) . ?
C8 S1 1.816(5) 2 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C11 1.489(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.536(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O7 C16 1.353(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
O2 Cu1 N1 164.99(16) . . ?
O2 Cu1 N2 97.76(13) . . ?
N1 Cu1 N2 79.99(16) . . ?
O2 Cu1 O3 102.45(12) . . ?
N1 Cu1 O3 92.48(14) . . ?
N2 Cu1 O3 103.57(13) . . ?
O2 Cu1 S2 92.58(9) . . ?
N1 Cu1 S2 87.53(13) . . ?
N2 Cu1 S2 165.87(11) . . ?
O3 Cu1 S2 83.42(9) . . ?
C7 S1 C8 100.9(2) . 2 ?
C12 S2 C11 101.2(2) . . ?
C12 S2 Cu1 97.66(15) . . ?
C11 S2 Cu1 95.1(2) . . ?
C9 O2 Cu1 108.2(3) . . ?
C13 O3 Cu1 119.1(3) . . ?
C5 N1 C10 110.6(5) . . ?
C5 N1 C1 111.8(4) . . ?
C10 N1 C1 109.8(4) . . ?
C5 N1 Cu1 106.7(3) . . ?
C10 N1 Cu1 111.7(3) . . ?
C1 N1 Cu1 106.1(3) . . ?
C6 N2 C4 111.0(4) . . ?
C6 N2 C3 107.3(3) . . ?
C4 N2 C3 110.9(4) . . ?
C6 N2 Cu1 115.4(3) . . ?
C4 N2 Cu1 105.9(2) . . ?
C3 N2 Cu1 106.3(3) . . ?
N1 C1 C2 111.5(4) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 C3 116.9(4) . . ?
C1 C2 H2A 108.1 . . ?
C3 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
C3 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
N2 C3 C2 112.4(4) . . ?
N2 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 C5 110.2(4) . . ?
N2 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C4 111.1(4) . . ?
N1 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 C7 113.1(3) . . ?
N2 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 S1 113.0(3) . . ?
C6 C7 H7A 109.0 . . ?
S1 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
S1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 S1 116.2(4) . 2 ?
C9 C8 H8A 108.2 . . ?
S1 C8 H8A 108.2 2 . ?
C9 C8 H8B 108.2 . . ?
S1 C8 H8B 108.2 2 . ?
H8A C8 H8B 107.4 . . ?
O1 C9 O2 124.5(4) . . ?
O1 C9 C8 122.8(5) . . ?
O2 C9 C8 112.6(4) . . ?
C11 C10 N1 111.8(5) . . ?
C11 C10 H10A 109.3 . . ?
N1 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
N1 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 S2 112.5(4) . . ?
C10 C11 H11A 109.1 . . ?
S2 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
S2 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 S2 115.6(3) . . ?
C13 C12 H12A 108.4 . . ?
S2 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
S2 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
O4 C13 O3 125.2(4) . . ?
O4 C13 C12 116.2(4) . . ?
O3 C13 C12 118.6(4) . . ?
O6 C14 H14A 109.5 . . ?
O6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O7 C16 H16A 109.5 . . ?
O7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cu1 S2 C12 -96.15(18) . . . . ?
N1 Cu1 S2 C12 98.9(2) . . . . ?
N2 Cu1 S2 C12 126.7(5) . . . . ?
O3 Cu1 S2 C12 6.10(17) . . . . ?
O2 Cu1 S2 C11 161.8(2) . . . . ?
N1 Cu1 S2 C11 -3.2(2) . . . . ?
N2 Cu1 S2 C11 24.7(5) . . . . ?
O3 Cu1 S2 C11 -96.0(2) . . . . ?
N1 Cu1 O2 C9 17.9(7) . . . . ?
N2 Cu1 O2 C9 98.1(3) . . . . ?
O3 Cu1 O2 C9 -156.0(3) . . . . ?
S2 Cu1 O2 C9 -72.2(3) . . . . ?
O2 Cu1 O3 C13 99.3(3) . . . . ?
N1 Cu1 O3 C13 -79.1(3) . . . . ?
N2 Cu1 O3 C13 -159.4(3) . . . . ?
S2 Cu1 O3 C13 8.1(3) . . . . ?
O2 Cu1 N1 C5 126.0(6) . . . . ?
N2 Cu1 N1 C5 43.5(3) . . . . ?
O3 Cu1 N1 C5 -59.9(3) . . . . ?
S2 Cu1 N1 C5 -143.2(3) . . . . ?
O2 Cu1 N1 C10 -113.0(6) . . . . ?
N2 Cu1 N1 C10 164.5(4) . . . . ?
O3 Cu1 N1 C10 61.1(4) . . . . ?
S2 Cu1 N1 C10 -22.2(4) . . . . ?
O2 Cu1 N1 C1 6.6(8) . . . . ?
N2 Cu1 N1 C1 -75.9(3) . . . . ?
O3 Cu1 N1 C1 -179.3(3) . . . . ?
S2 Cu1 N1 C1 97.4(3) . . . . ?
O2 Cu1 N2 C6 28.4(3) . . . . ?
N1 Cu1 N2 C6 -166.6(3) . . . . ?
O3 Cu1 N2 C6 -76.5(3) . . . . ?
S2 Cu1 N2 C6 165.1(3) . . . . ?
O2 Cu1 N2 C4 151.6(3) . . . . ?
N1 Cu1 N2 C4 -43.4(3) . . . . ?
O3 Cu1 N2 C4 46.7(3) . . . . ?
S2 Cu1 N2 C4 -71.7(6) . . . . ?
O2 Cu1 N2 C3 -90.4(3) . . . . ?
N1 Cu1 N2 C3 74.6(3) . . . . ?
O3 Cu1 N2 C3 164.7(2) . . . . ?
S2 Cu1 N2 C3 46.3(6) . . . . ?
C5 N1 C1 C2 -43.1(6) . . . . ?
C10 N1 C1 C2 -166.2(5) . . . . ?
Cu1 N1 C1 C2 72.9(5) . . . . ?
N1 C1 C2 C3 -50.6(7) . . . . ?
C6 N2 C3 C2 165.9(4) . . . . ?
C4 N2 C3 C2 44.5(5) . . . . ?
Cu1 N2 C3 C2 -70.1(4) . . . . ?
C1 C2 C3 N2 49.8(7) . . . . ?
C6 N2 C4 C5 160.2(4) . . . . ?
C3 N2 C4 C5 -80.7(5) . . . . ?
Cu1 N2 C4 C5 34.2(4) . . . . ?
C10 N1 C5 C4 -156.0(4) . . . . ?
C1 N1 C5 C4 81.3(5) . . . . ?
Cu1 N1 C5 C4 -34.3(5) . . . . ?
N2 C4 C5 N1 -0.4(6) . . . . ?
C4 N2 C6 C7 -68.4(5) . . . . ?
C3 N2 C6 C7 170.3(4) . . . . ?
Cu1 N2 C6 C7 52.0(5) . . . . ?
N2 C6 C7 S1 -173.0(3) . . . . ?
C8 S1 C7 C6 66.1(4) 2 . . . ?
Cu1 O2 C9 O1 -7.6(5) . . . . ?
Cu1 O2 C9 C8 170.3(3) . . . . ?
S1 C8 C9 O1 -9.8(6) 2 . . . ?
S1 C8 C9 O2 172.3(3) 2 . . . ?
C5 N1 C10 C11 166.5(4) . . . . ?
C1 N1 C10 C11 -69.6(6) . . . . ?
Cu1 N1 C10 C11 47.8(5) . . . . ?
N1 C10 C11 S2 -51.8(5) . . . . ?
C12 S2 C11 C10 -70.1(4) . . . . ?
Cu1 S2 C11 C10 28.8(4) . . . . ?
C11 S2 C12 C13 78.5(4) . . . . ?
Cu1 S2 C12 C13 -18.3(3) . . . . ?
Cu1 O3 C13 O4 158.1(3) . . . . ?
Cu1 O3 C13 C12 -22.9(5) . . . . ?
S2 C12 C13 O4 -152.0(3) . . . . ?
S2 C12 C13 O3 28.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        21.89
_diffrn_measured_fraction_theta_full 0.945
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.062

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 136 40 ' '
2 0.500 0.000 0.500 136 40 ' '
3 0.000 0.500 0.000 136 40 ' '
4 1.000 0.500 0.500 136 40 ' '
_platon_squeeze_details          
;
;


# start Validation Reply Form
_vrf_THETM01_mono                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: no reflections further out at high theta
;
_vrf_PLAT029_mono                
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.945 Note  
RESPONSE: no reflections further out at high theta
;
_vrf_PLAT430_mono                
;
PROBLEM: Short Inter D...A Contact  O4     ..  O7      ..       2.62 Ang.  
RESPONSE: low precision in MeOH solvent and there is hydrogen bonding between solvent and compound
;
_vrf_PLAT911_mono                
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.524        150 Report
RESPONSE: no reflections further out at high theta
;
####################################################################### 
# 
# 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_bmedachCH2OH2
_database_code_depnum_ccdc_archive 'CCDC 1407475'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H24 N2 O2 S2'
_chemical_formula_weight         280.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.6252(8)
_cell_length_b                   12.3461(10)
_cell_length_c                   12.2335(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.606(4)
_cell_angle_gamma                90.00
_cell_volume                     1413.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      27.66

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9639
_exptl_absorpt_correction_T_max  0.9639
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27616
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.75
_reflns_number_total             3313
_reflns_number_gt                2924
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0703P)²+3.1130P] 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         3313
_refine_ls_number_parameters     162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1731
_refine_ls_wR_factor_gt          0.1657
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
S1 S 0.79543(8) 0.17195(6) 0.87945(7) 0.0372(2) Uani 1 1 d . . .
S2 S 0.68900(8) 0.89856(6) 0.62900(7) 0.0396(2) Uani 1 1 d . . .
O1 O 0.6495(3) 0.27061(18) 0.68998(19) 0.0432(6) Uani 1 1 d . . .
O2 O 0.8634(3) 0.77047(18) 0.78199(19) 0.0430(6) Uani 1 1 d . . .
N1 N 0.7821(2) 0.44177(17) 0.81735(18) 0.0256(4) Uani 1 1 d . . .
N2 N 0.6971(3) 0.62392(19) 0.6365(2) 0.0328(5) Uani 1 1 d . . .
C1 C 0.7580(4) 0.1951(2) 0.7291(3) 0.0393(7) Uani 1 1 d . . .
H1A H 0.8465 0.2205 0.7093 0.047 Uiso 1 1 calc R . .
H1B H 0.7306 0.1254 0.6899 0.047 Uiso 1 1 calc R . .
C2 C 0.9057(3) 0.2889(2) 0.9351(2) 0.0349(6) Uani 1 1 d . . .
H2A H 0.9538 0.2738 1.0144 0.042 Uiso 1 1 calc R . .
H2B H 0.9810 0.2965 0.8927 0.042 Uiso 1 1 calc R . .
C3 C 0.8283(3) 0.3958(2) 0.9305(2) 0.0337(6) Uani 1 1 d . . .
H3A H 0.7433 0.3856 0.9618 0.040 Uiso 1 1 calc R . .
H3B H 0.8920 0.4484 0.9791 0.040 Uiso 1 1 calc R . .
C4 C 0.6789(3) 0.5318(2) 0.8167(3) 0.0413(7) Uani 1 1 d . . .
H4A H 0.7308 0.5933 0.8598 0.050 Uiso 1 1 calc R . .
H4B H 0.6061 0.5072 0.8565 0.050 Uiso 1 1 calc R . .
C5 C 0.6021(3) 0.5724(2) 0.6996(4) 0.0501(9) Uani 1 1 d . . .
H5A H 0.5531 0.5105 0.6554 0.060 Uiso 1 1 calc R . .
H5B H 0.5279 0.6253 0.7080 0.060 Uiso 1 1 calc R . .
C6 C 0.6100(4) 0.6931(3) 0.5443(3) 0.0499(9) Uani 1 1 d . . .
H6A H 0.5274 0.6499 0.5033 0.060 Uiso 1 1 calc R . .
H6B H 0.6693 0.7103 0.4905 0.060 Uiso 1 1 calc R . .
C7 C 0.5545(3) 0.7975(2) 0.5808(3) 0.0367(6) Uani 1 1 d . . .
H7A H 0.5061 0.7818 0.6420 0.044 Uiso 1 1 calc R . .
H7B H 0.4820 0.8275 0.5168 0.044 Uiso 1 1 calc R . .
C8 C 0.7601(3) 0.8528(2) 0.7713(2) 0.0375(6) Uani 1 1 d . . .
H8A H 0.8032 0.9154 0.8175 0.045 Uiso 1 1 calc R . .
H8B H 0.6802 0.8260 0.8021 0.045 Uiso 1 1 calc R . .
C9 C 0.9056(3) 0.4821(2) 0.7778(3) 0.0350(6) Uani 1 1 d . . .
H9A H 0.9897 0.4367 0.8113 0.042 Uiso 1 1 calc R . .
H9B H 0.9269 0.5568 0.8060 0.042 Uiso 1 1 calc R . .
C10 C 0.8860(4) 0.4826(3) 0.6515(3) 0.0545(10) Uani 1 1 d . . .
H10A H 0.9746 0.5119 0.6352 0.065 Uiso 1 1 calc R . .
H10B H 0.8779 0.4062 0.6260 0.065 Uiso 1 1 calc R . .
C11 C 0.7666(5) 0.5415(4) 0.5824(4) 0.0839(18) Uani 1 1 d . . .
H11A H 0.6931 0.4879 0.5472 0.101 Uiso 1 1 calc R . .
H11B H 0.8007 0.5768 0.5209 0.101 Uiso 1 1 calc R . .
H7 H 0.823(5) 0.723(4) 0.742(4) 0.070(14) Uiso 1 1 d . . .
H8 H 0.680(4) 0.328(3) 0.723(3) 0.050(11) Uiso 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
S1 C1 1.811(3) . ?
S1 C2 1.826(3) . ?
S2 C7 1.795(3) . ?
S2 C8 1.805(3) . ?
O1 C1 1.398(4) . ?
O1 H8 0.84(4) . ?
O2 C8 1.406(4) . ?
O2 H7 0.81(5) . ?
N1 C3 1.465(3) . ?
N1 C9 1.471(3) . ?
N1 C4 1.489(3) . ?
N2 C11 1.460(4) . ?
N2 C5 1.473(4) . ?
N2 C6 1.504(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.509(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.534(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.503(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.512(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.451(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?

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 S1 C2 102.29(13) . . ?
C7 S2 C8 100.37(14) . . ?
C1 O1 H8 105(3) . . ?
C8 O2 H7 104(3) . . ?
C3 N1 C9 110.7(2) . . ?
C3 N1 C4 110.3(2) . . ?
C9 N1 C4 109.6(2) . . ?
C11 N2 C5 110.1(3) . . ?
C11 N2 C6 106.9(3) . . ?
C5 N2 C6 109.5(3) . . ?
O1 C1 S1 114.0(2) . . ?
O1 C1 H1A 108.7 . . ?
S1 C1 H1A 108.7 . . ?
O1 C1 H1B 108.7 . . ?
S1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 S1 116.04(19) . . ?
C3 C2 H2A 108.3 . . ?
S1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
S1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
N1 C3 C2 114.3(2) . . ?
N1 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N1 C4 C5 115.1(3) . . ?
N1 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
N1 C4 H4B 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N2 C5 C4 114.1(2) . . ?
N2 C5 H5A 108.7 . . ?
C4 C5 H5A 108.7 . . ?
N2 C5 H5B 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N2 C6 C7 116.0(2) . . ?
N2 C6 H6A 108.3 . . ?
C7 C6 H6A 108.3 . . ?
N2 C6 H6B 108.3 . . ?
C7 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C6 C7 S2 114.5(2) . . ?
C6 C7 H7A 108.6 . . ?
S2 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
S2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
O2 C8 S2 114.6(2) . . ?
O2 C8 H8A 108.6 . . ?
S2 C8 H8A 108.6 . . ?
O2 C8 H8B 108.6 . . ?
S2 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 C10 114.9(3) . . ?
N1 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N1 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10A 107.5 . . ?
C9 C10 H10A 107.5 . . ?
C11 C10 H10B 107.5 . . ?
C9 C10 H10B 107.5 . . ?
H10A C10 H10B 107.0 . . ?
C10 C11 N2 118.0(3) . . ?
C10 C11 H11A 107.8 . . ?
N2 C11 H11A 107.8 . . ?
C10 C11 H11B 107.8 . . ?
N2 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 S1 C1 O1 -79.4(2) . . . . ?
C1 S1 C2 C3 73.6(2) . . . . ?
C9 N1 C3 C2 -71.8(3) . . . . ?
C4 N1 C3 C2 166.8(2) . . . . ?
S1 C2 C3 N1 -72.5(3) . . . . ?
C3 N1 C4 C5 -169.2(2) . . . . ?
C9 N1 C4 C5 68.7(3) . . . . ?
C11 N2 C5 C4 82.1(3) . . . . ?
C6 N2 C5 C4 -160.7(3) . . . . ?
N1 C4 C5 N2 -65.4(3) . . . . ?
C11 N2 C6 C7 -167.2(4) . . . . ?
C5 N2 C6 C7 73.6(4) . . . . ?
N2 C6 C7 S2 71.1(4) . . . . ?
C8 S2 C7 C6 -81.2(2) . . . . ?
C7 S2 C8 O2 83.1(2) . . . . ?
C3 N1 C9 C10 152.9(3) . . . . ?
C4 N1 C9 C10 -85.1(3) . . . . ?
N1 C9 C10 C11 56.7(5) . . . . ?
C9 C10 C11 N2 18.6(7) . . . . ?
C5 N2 C11 C10 -77.5(5) . . . . ?
C6 N2 C11 C10 163.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.75
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.083





