# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2070858'
loop_
_audit_author_name
_audit_author_address
'Jia Shao'
;Nankai universtiy
China
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H29 Cl6 Fe N10 O4 S2'
_chemical_formula_weight         830.22

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'
Cl Cl 0.1484 0.1585 '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

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

_cell_length_a                   10.621(5)
_cell_length_b                   11.518(6)
_cell_length_c                   14.354(8)
_cell_angle_alpha                83.66(2)
_cell_angle_beta                 86.09(3)
_cell_angle_gamma                75.00(2)
_cell_volume                     1684.3(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    386(2)
_cell_measurement_reflns_used    6168
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      27.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             846
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      386(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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17637
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         27.91
_reflns_number_total             7878
_reflns_number_gt                4720
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0618P)²+0.0000P] 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         7878
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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 0.48015(5) 0.06077(5) 0.74653(3) 0.01726(14) Uani 1 1 d . . .
Cl4 Cl 0.85958(9) 0.49252(9) 0.71649(6) 0.0238(2) Uani 1 1 d . . .
Cl2 Cl 0.54502(9) -0.07224(9) 0.87346(6) 0.0225(2) Uani 1 1 d . . .
S2 S 0.84174(10) -0.13305(10) 0.71318(7) 0.0244(2) Uani 1 1 d . . .
Cl1 Cl 0.48916(9) -0.07854(9) 0.64575(6) 0.0245(2) Uani 1 1 d . . .
S1 S 0.22464(11) -0.12537(11) 0.81131(7) 0.0289(3) Uani 1 1 d . . .
N10 N 0.1732(3) -0.0737(3) 0.9851(2) 0.0214(7) Uani 1 1 d . . .
N5 N 0.5086(3) 0.2030(3) 0.8280(2) 0.0180(7) Uani 1 1 d . . .
N2 N 0.7199(3) 0.0677(3) 0.6049(2) 0.0194(7) Uani 1 1 d . . .
N1 N 0.8678(3) -0.0823(3) 0.5322(2) 0.0198(7) Uani 1 1 d . . .
N8 N 0.2354(3) 0.0773(3) 0.88780(19) 0.0201(7) Uani 1 1 d . . .
N3 N 0.6549(3) 0.1046(3) 0.68993(19) 0.0174(7) Uani 1 1 d . . .
N4 N 0.7737(3) 0.2513(3) 0.6724(2) 0.0242(8) Uani 1 1 d . . .
H4A H 0.8180 0.2217 0.6243 0.029 Uiso 1 1 calc R . .
H4B H 0.7874 0.3141 0.6930 0.029 Uiso 1 1 calc R . .
N6 N 0.3755(3) 0.1987(3) 0.6414(2) 0.0187(7) Uani 1 1 d . . .
N9 N 0.0922(3) 0.2676(3) 0.7958(2) 0.0259(8) Uani 1 1 d . . .
H9B H 0.0637 0.2390 0.8486 0.031 Uiso 1 1 calc R . .
H9C H 0.0470 0.3332 0.7674 0.031 Uiso 1 1 calc R . .
C2 C 0.9612(4) -0.1872(4) 0.5464(3) 0.0203(8) Uani 1 1 d . . .
N7 N 0.2811(3) 0.1109(3) 0.79641(19) 0.0183(7) Uani 1 1 d . . .
C5 C 0.6837(3) 0.1999(4) 0.7151(2) 0.0177(8) Uani 1 1 d . . .
C15 C 0.2517(4) 0.2558(4) 0.6656(2) 0.0188(8) Uani 1 1 d . . .
C17 C 0.2143(3) -0.0272(4) 0.8983(2) 0.0199(8) Uani 1 1 d . . .
C4 C 0.7992(3) -0.0349(4) 0.6114(2) 0.0171(8) Uani 1 1 d . . .
C16 C 0.2056(3) 0.2108(4) 0.7585(2) 0.0189(8) Uani 1 1 d . . .
C12 C 0.3480(4) 0.3068(4) 0.4904(3) 0.0265(9) Uani 1 1 d . . .
H12A H 0.3818 0.3216 0.4300 0.032 Uiso 1 1 calc R . .
C14 C 0.1748(4) 0.3426(4) 0.6056(3) 0.0242(9) Uani 1 1 d . . .
H14A H 0.0909 0.3829 0.6247 0.029 Uiso 1 1 calc R . .
C9 C 0.4724(4) 0.3185(4) 0.9593(3) 0.0246(9) Uani 1 1 d . . .
H9A H 0.4254 0.3395 1.0147 0.029 Uiso 1 1 calc R . .
C19 C 0.1417(4) -0.1815(4) 0.9873(3) 0.0250(9) Uani 1 1 d . . .
C13 C 0.2240(4) 0.3688(4) 0.5165(3) 0.0260(9) Uani 1 1 d . . .
H13A H 0.1741 0.4275 0.4748 0.031 Uiso 1 1 calc R . .
C7 C 0.6436(4) 0.3349(4) 0.8459(3) 0.0223(9) Uani 1 1 d . . .
H7A H 0.7125 0.3677 0.8237 0.027 Uiso 1 1 calc R . .
C10 C 0.4429(4) 0.2359(4) 0.9077(2) 0.0217(9) Uani 1 1 d . . .
H10A H 0.3747 0.2016 0.9291 0.026 Uiso 1 1 calc R . .
C18 C 0.1602(4) -0.0072(4) 1.0671(2) 0.0248(9) Uani 1 1 d . . .
H18A H 0.1313 -0.0528 1.1205 0.037 Uiso 1 1 calc R . .
H18B H 0.0977 0.0692 1.0560 0.037 Uiso 1 1 calc R . .
H18C H 0.2431 0.0059 1.0788 0.037 Uiso 1 1 calc R . .
C6 C 0.6099(3) 0.2511(4) 0.7989(2) 0.0178(8) Uani 1 1 d . . .
C3 C 0.9629(4) -0.2374(4) 0.6478(3) 0.0254(9) Uani 1 1 d . . .
H3A H 1.0486 -0.2474 0.6719 0.031 Uiso 1 1 calc R . .
H3B H 0.9433 -0.3157 0.6539 0.031 Uiso 1 1 calc R . .
C11 C 0.4221(4) 0.2228(4) 0.5540(2) 0.0231(9) Uani 1 1 d . . .
H11A H 0.5063 0.1818 0.5360 0.028 Uiso 1 1 calc R . .
C1 C 0.8436(4) -0.0185(4) 0.4391(2) 0.0242(9) Uani 1 1 d . . .
H1A H 0.8996 -0.0642 0.3934 0.036 Uiso 1 1 calc R . .
H1B H 0.8613 0.0594 0.4376 0.036 Uiso 1 1 calc R . .
H1C H 0.7542 -0.0085 0.4250 0.036 Uiso 1 1 calc R . .
C20 C 0.1743(4) -0.2359(4) 0.8946(3) 0.0326(10) Uani 1 1 d . . .
H20A H 0.0985 -0.2556 0.8730 0.039 Uiso 1 1 calc R . .
H20B H 0.2441 -0.3093 0.9017 0.039 Uiso 1 1 calc R . .
C8 C 0.5732(4) 0.3696(4) 0.9271(3) 0.0250(9) Uani 1 1 d . . .
H8A H 0.5936 0.4272 0.9598 0.030 Uiso 1 1 calc R . .
O3 O 1.0357(3) -0.2352(3) 0.48508(18) 0.0267(7) Uani 1 1 d . . .
O4 O 0.0950(3) -0.2292(3) 1.05617(19) 0.0311(7) Uani 1 1 d . . .
C21 C 0.3885(5) 0.5843(5) 0.6781(3) 0.0408(12) Uani 1 1 d . . .
H21A H 0.4349 0.6276 0.7130 0.049 Uiso 1 1 calc R . .
Cl3 Cl 0.50479(13) 0.46508(12) 0.62791(8) 0.0476(3) Uani 1 1 d . . .
Cl6 Cl 0.27993(15) 0.52792(14) 0.75570(9) 0.0576(4) Uani 1 1 d . . .
Cl5 Cl 0.30809(13) 0.68372(14) 0.58825(10) 0.0600(4) Uani 1 1 d . . .
O2 O 0.5834(3) 0.6514(3) 0.8016(2) 0.0383(8) Uani 1 1 d . . .
O1 O 0.9577(3) 0.6320(4) 0.8623(2) 0.0479(9) Uani 1 1 d . . .
H1 H 0.9591 0.5714 0.8368 0.072 Uiso 1 1 calc R . .
C22 C 0.8722(5) 0.6382(5) 0.9417(3) 0.0515(15) Uani 1 1 d . . .
H22A H 0.9085 0.6669 0.9914 0.077 Uiso 1 1 calc R . .
H22B H 0.8600 0.5594 0.9616 0.077 Uiso 1 1 calc R . .
H22C H 0.7897 0.6927 0.9264 0.077 Uiso 1 1 calc R . .
H1W H 0.582(5) 0.742(5) 0.802(3) 0.050(15) Uiso 1 1 d . . .
H2W H 0.653(5) 0.616(5) 0.763(3) 0.050(16) 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
Fe1 N3 2.133(3) . ?
Fe1 N7 2.138(3) . ?
Fe1 N6 2.196(3) . ?
Fe1 N5 2.208(3) . ?
Fe1 Cl1 2.2563(15) . ?
Fe1 Cl2 2.2692(14) . ?
S2 C4 1.754(4) . ?
S2 C3 1.807(4) . ?
S1 C17 1.755(4) . ?
S1 C20 1.807(4) . ?
N10 C19 1.363(5) . ?
N10 C17 1.388(4) . ?
N10 C18 1.453(5) . ?
N5 C10 1.338(5) . ?
N5 C6 1.355(4) . ?
N2 C4 1.259(5) . ?
N2 N3 1.413(4) . ?
N1 C2 1.355(5) . ?
N1 C4 1.393(5) . ?
N1 C1 1.457(4) . ?
N8 C17 1.271(5) . ?
N8 N7 1.416(4) . ?
N3 C5 1.306(5) . ?
N4 C5 1.331(4) . ?
N6 C11 1.345(4) . ?
N6 C15 1.349(5) . ?
N9 C16 1.322(5) . ?
C2 O3 1.222(5) . ?
C2 C3 1.505(5) . ?
N7 C16 1.306(5) . ?
C5 C6 1.482(5) . ?
C15 C14 1.375(5) . ?
C15 C16 1.475(5) . ?
C12 C13 1.375(6) . ?
C12 C11 1.378(5) . ?
C14 C13 1.380(5) . ?
C9 C10 1.377(5) . ?
C9 C8 1.381(5) . ?
C19 O4 1.217(4) . ?
C19 C20 1.513(6) . ?
C7 C6 1.368(5) . ?
C7 C8 1.380(5) . ?
C21 Cl5 1.738(5) . ?
C21 Cl6 1.745(5) . ?
C21 Cl3 1.774(5) . ?
O1 C22 1.404(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N7 151.80(13) . . ?
N3 Fe1 N6 87.23(11) . . ?
N7 Fe1 N6 73.35(11) . . ?
N3 Fe1 N5 73.80(12) . . ?
N7 Fe1 N5 85.82(12) . . ?
N6 Fe1 N5 90.37(12) . . ?
N3 Fe1 Cl1 94.05(9) . . ?
N7 Fe1 Cl1 105.37(9) . . ?
N6 Fe1 Cl1 88.38(10) . . ?
N5 Fe1 Cl1 167.83(8) . . ?
N3 Fe1 Cl2 104.22(9) . . ?
N7 Fe1 Cl2 93.89(9) . . ?
N6 Fe1 Cl2 167.18(9) . . ?
N5 Fe1 Cl2 87.41(9) . . ?
Cl1 Fe1 Cl2 96.39(6) . . ?
C4 S2 C3 91.37(18) . . ?
C17 S1 C20 91.58(19) . . ?
C19 N10 C17 116.2(3) . . ?
C19 N10 C18 122.9(3) . . ?
C17 N10 C18 120.9(3) . . ?
C10 N5 C6 118.3(3) . . ?
C10 N5 Fe1 125.3(3) . . ?
C6 N5 Fe1 116.1(2) . . ?
C4 N2 N3 115.1(3) . . ?
C2 N1 C4 116.9(3) . . ?
C2 N1 C1 122.0(3) . . ?
C4 N1 C1 121.0(3) . . ?
C17 N8 N7 114.3(3) . . ?
C5 N3 N2 112.5(3) . . ?
C5 N3 Fe1 118.9(2) . . ?
N2 N3 Fe1 124.9(2) . . ?
C11 N6 C15 118.7(3) . . ?
C11 N6 Fe1 124.8(3) . . ?
C15 N6 Fe1 116.3(2) . . ?
O3 C2 N1 124.6(3) . . ?
O3 C2 C3 123.8(4) . . ?
N1 C2 C3 111.6(3) . . ?
C16 N7 N8 112.2(3) . . ?
C16 N7 Fe1 118.1(2) . . ?
N8 N7 Fe1 124.7(2) . . ?
N3 C5 N4 125.1(3) . . ?
N3 C5 C6 115.8(3) . . ?
N4 C5 C6 119.1(3) . . ?
N6 C15 C14 122.1(3) . . ?
N6 C15 C16 113.8(3) . . ?
C14 C15 C16 123.9(4) . . ?
N8 C17 N10 120.6(4) . . ?
N8 C17 S1 127.1(3) . . ?
N10 C17 S1 112.2(3) . . ?
N2 C4 N1 120.6(3) . . ?
N2 C4 S2 127.8(3) . . ?
N1 C4 S2 111.6(3) . . ?
N7 C16 N9 124.4(3) . . ?
N7 C16 C15 115.2(3) . . ?
N9 C16 C15 120.2(3) . . ?
C13 C12 C11 119.8(4) . . ?
C15 C14 C13 118.9(4) . . ?
C10 C9 C8 118.5(4) . . ?
O4 C19 N10 123.9(4) . . ?
O4 C19 C20 124.0(4) . . ?
N10 C19 C20 112.1(3) . . ?
C12 C13 C14 118.9(4) . . ?
C6 C7 C8 118.6(4) . . ?
N5 C10 C9 122.5(3) . . ?
N5 C6 C7 122.4(3) . . ?
N5 C6 C5 113.8(3) . . ?
C7 C6 C5 123.7(3) . . ?
C2 C3 S2 108.2(3) . . ?
N6 C11 C12 121.4(4) . . ?
C19 C20 S1 107.5(3) . . ?
C7 C8 C9 119.7(4) . . ?
Cl5 C21 Cl6 111.8(3) . . ?
Cl5 C21 Cl3 108.8(3) . . ?
Cl6 C21 Cl3 110.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.91
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.105
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2068696'
loop_
_audit_author_name
_audit_author_address
'Jia Shao'
;Nankai universtiy
China
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_audit_creation_date             2021-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H22 Cl Cu N10 O2 S2, Cl, H2 O, [+ solvents]'
_chemical_formula_sum            'C20 H24 Cl2 Cu N10 O3 S2'
_chemical_formula_weight         651.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.8000(16)
_cell_length_b                   11.885(2)
_cell_length_c                   15.900(3)
_cell_angle_alpha                75.57(3)
_cell_angle_beta                 80.72(3)
_cell_angle_gamma                78.17(3)
_cell_volume                     1387.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3404
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.8
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.1572
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11798
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.256
_diffrn_reflns_theta_min         1.331
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2435
_reflns_number_total             4958
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0865
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0980P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2371
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Free rotating group:
 O00I(H00G,H00H)
1.b Secondary CH2 refined with riding coordinates:
 C00Y(H00E,H00F), C012(H01G,H01H)
1.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00V(H00V), C00W(H00W)
1.d X=CH2 refined with riding coordinates:
 N00C(H00A,H00B), N00F(H00C,H00D)
1.e Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.69043(13) 0.43381(8) 0.17663(6) 0.0400(3) Uani 1 1 d . . . . .
Cl02 Cl 0.9111(3) 0.32881(17) 0.08689(13) 0.0409(5) Uani 1 1 d . . . . .
Cl03 Cl -0.1347(3) 0.33784(18) 0.57185(13) 0.0489(6) Uani 1 1 d . . . . .
S004 S 0.3725(3) 0.68709(19) 0.22380(14) 0.0456(6) Uani 1 1 d . . . . .
S005 S 0.4691(3) 0.42192(19) 0.40719(15) 0.0495(6) Uani 1 1 d . . . . .
O006 O 0.2781(8) 1.0128(5) 0.0962(4) 0.0564(17) Uani 1 1 d . . . . .
N007 N 0.5531(9) 0.3002(5) 0.2081(4) 0.0389(16) Uani 1 1 d . . . . .
N008 N 0.8019(8) 0.5780(6) 0.1574(4) 0.0371(16) Uani 1 1 d . . . . .
O009 O 0.4381(9) 0.1562(6) 0.6052(4) 0.066(2) Uani 1 1 d . . . . .
N00A N 0.7857(8) 0.4046(6) 0.2928(4) 0.0420(17) Uani 1 1 d . . . . .
N00B N 0.4713(8) 0.5150(6) 0.1217(4) 0.0392(16) Uani 1 1 d . . . . .
N00C N 0.9511(9) 0.4767(5) 0.3707(4) 0.0444(18) Uani 1 1 d . . . . .
H00A H 0.9492 0.4153 0.4150 0.053 Uiso 1 1 calc R U . . .
H00B H 1.0062 0.5337 0.3721 0.053 Uiso 1 1 calc R U . . .
N00D N 0.4301(8) 0.6308(5) 0.0651(4) 0.0382(16) Uani 1 1 d . . . . .
N00E N 0.3550(9) 0.8270(5) 0.0689(4) 0.0415(17) Uani 1 1 d . . . . .
N00F N 0.2053(9) 0.4828(6) 0.0900(4) 0.0436(18) Uani 1 1 d . . . . .
H00C H 0.1836 0.5542 0.0569 0.052 Uiso 1 1 calc R U . . .
H00D H 0.1300 0.4342 0.0973 0.052 Uiso 1 1 calc R U . . .
N00G N 0.7909(10) 0.3014(6) 0.3611(4) 0.0441(18) Uani 1 1 d . . . . .
N00H N 0.6201(10) 0.2100(6) 0.4813(5) 0.0502(19) Uani 1 1 d . . . . .
O00I O 0.0852(10) 0.0888(6) 0.6548(5) 0.070(2) Uani 1 1 d G . . . .
H00G H 0.1711 0.1290 0.6407 0.105 Uiso 1 1 d G U . . .
H00H H -0.0072 0.1398 0.6383 0.105 Uiso 1 1 d G U . . .
C00J C 0.3516(10) 0.4482(7) 0.1290(5) 0.0380(19) Uani 1 1 d . . . . .
C00K C 0.8658(10) 0.5884(6) 0.2286(5) 0.0357(19) Uani 1 1 d . . . . .
C00L C 0.3938(10) 0.7095(7) 0.1085(5) 0.039(2) Uani 1 1 d . . . . .
C00M C 0.3909(11) 0.3282(7) 0.1842(5) 0.0385(19) Uani 1 1 d . . . . .
C00N C 0.7925(10) 0.6681(7) 0.0881(5) 0.040(2) Uani 1 1 d . . . . .
H00N H 0.7470 0.6604 0.0383 0.048 Uiso 1 1 calc R U . . .
C00O C 0.8711(10) 0.4833(7) 0.3021(5) 0.040(2) Uani 1 1 d . . . . .
C00P C 0.2755(11) 0.2500(7) 0.2080(5) 0.045(2) Uani 1 1 d . . . . .
H00P H 0.1602 0.2713 0.1905 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.8466(11) 0.7725(7) 0.0860(5) 0.043(2) Uani 1 1 d . . . . .
H00Q H 0.8444 0.8334 0.0343 0.052 Uiso 1 1 calc R U . . .
C00R C 0.6087(11) 0.1920(7) 0.2523(5) 0.045(2) Uani 1 1 d . . . . .
H00R H 0.7274 0.1713 0.2652 0.054 Uiso 1 1 calc R U . . .
C00S C 0.9170(10) 0.6921(7) 0.2329(5) 0.046(2) Uani 1 1 d . . . . .
H00S H 0.9599 0.6985 0.2839 0.055 Uiso 1 1 calc R U . . .
C00T C 0.4987(13) 0.1070(7) 0.2806(5) 0.051(2) Uani 1 1 d . . . . .
H00T H 0.5384 0.0304 0.3139 0.061 Uiso 1 1 calc R U . . .
C00U C 0.6477(12) 0.3050(7) 0.4131(5) 0.044(2) Uani 1 1 d . . . . .
C00V C 0.3304(12) 0.1407(8) 0.2577(5) 0.054(2) Uani 1 1 d . . . . .
H00V H 0.2501 0.0866 0.2767 0.065 Uiso 1 1 calc R U . . .
C00W C 0.9037(11) 0.7876(8) 0.1596(5) 0.048(2) Uani 1 1 d . . . . .
H00W H 0.9335 0.8607 0.1608 0.057 Uiso 1 1 calc R U . . .
C00X C 0.4753(13) 0.2298(8) 0.5385(6) 0.054(2) Uani 1 1 d . . . . .
C00Y C 0.3199(13) 0.8451(7) 0.2171(5) 0.053(2) Uani 1 1 d . . . . .
H00E H 0.2039 0.8655 0.2506 0.064 Uiso 1 1 calc R U . . .
H00F H 0.4105 0.8707 0.2417 0.064 Uiso 1 1 calc R U . . .
C00Z C 0.3157(12) 0.9049(8) 0.1225(6) 0.051(2) Uani 1 1 d . . . . .
C010 C 0.7532(13) 0.1033(7) 0.4974(6) 0.059(3) Uani 1 1 d . . . . .
H01A H 0.7912 0.0756 0.4431 0.089 Uiso 1 1 calc R U . . .
H01B H 0.7027 0.0419 0.5420 0.089 Uiso 1 1 calc R U . . .
H01C H 0.8547 0.1207 0.5178 0.089 Uiso 1 1 calc R U . . .
C011 C 0.3555(13) 0.8653(7) -0.0275(5) 0.052(2) Uani 1 1 d . . . . .
H01D H 0.4774 0.8570 -0.0557 0.078 Uiso 1 1 calc R U . . .
H01E H 0.2984 0.9480 -0.0429 0.078 Uiso 1 1 calc R U . . .
H01F H 0.2911 0.8162 -0.0476 0.078 Uiso 1 1 calc R U . . .
C012 C 0.3620(12) 0.3481(8) 0.5100(6) 0.057(3) Uani 1 1 d . . . . .
H01G H 0.3496 0.3953 0.5545 0.069 Uiso 1 1 calc R U . . .
H01H H 0.2431 0.3379 0.5023 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 Cl02 2.402(3) . ?
Cu01 N007 2.012(6) . ?
Cu01 N008 2.012(6) . ?
Cu01 N00A 2.026(6) . ?
Cu01 N00B 2.000(6) . ?
S004 C00L 1.771(8) . ?
S004 C00Y 1.818(9) . ?
S005 C00U 1.751(9) . ?
S005 C012 1.812(8) . ?
O006 C00Z 1.234(9) . ?
N007 C00M 1.333(9) . ?
N007 C00R 1.324(9) . ?
N008 C00K 1.350(9) . ?
N008 C00N 1.332(9) . ?
O009 C00X 1.231(10) . ?
N00A N00G 1.420(8) . ?
N00A C00O 1.301(10) . ?
N00B N00D 1.450(8) . ?
N00B C00J 1.319(10) . ?
N00C H00A 0.8800 . ?
N00C H00B 0.8800 . ?
N00C C00O 1.320(9) . ?
N00D C00L 1.257(10) . ?
N00E C00L 1.375(9) . ?
N00E C00Z 1.367(10) . ?
N00E C011 1.486(9) . ?
N00F H00C 0.8800 . ?
N00F H00D 0.8800 . ?
N00F C00J 1.328(9) . ?
N00G C00U 1.277(11) . ?
N00H C00U 1.383(9) . ?
N00H C00X 1.350(12) . ?
N00H C010 1.462(11) . ?
O00I H00G 0.8698 . ?
O00I H00H 0.8699 . ?
C00J C00M 1.477(10) . ?
C00K C00O 1.481(10) . ?
C00K C00S 1.392(11) . ?
C00M C00P 1.369(10) . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.380(11) . ?
C00P H00P 0.9500 . ?
C00P C00V 1.366(11) . ?
C00Q H00Q 0.9500 . ?
C00Q C00W 1.381(11) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.401(11) . ?
C00S H00S 0.9500 . ?
C00S C00W 1.410(11) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.373(12) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X C012 1.505(12) . ?
C00Y H00E 0.9900 . ?
C00Y H00F 0.9900 . ?
C00Y C00Z 1.498(11) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01G 0.9900 . ?
C012 H01H 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
N007 Cu01 Cl02 90.8(2) . . ?
N007 Cu01 N008 171.8(3) . . ?
N007 Cu01 N00A 97.3(3) . . ?
N008 Cu01 Cl02 97.4(2) . . ?
N008 Cu01 N00A 79.8(2) . . ?
N00A Cu01 Cl02 106.1(2) . . ?
N00B Cu01 Cl02 115.2(2) . . ?
N00B Cu01 N007 80.2(3) . . ?
N00B Cu01 N008 96.8(2) . . ?
N00B Cu01 N00A 138.7(3) . . ?
C00L S004 C00Y 91.4(4) . . ?
C00U S005 C012 90.6(4) . . ?
C00M N007 Cu01 114.9(5) . . ?
C00R N007 Cu01 125.5(5) . . ?
C00R N007 C00M 119.6(7) . . ?
C00K N008 Cu01 114.0(5) . . ?
C00N N008 Cu01 125.9(5) . . ?
C00N N008 C00K 119.2(7) . . ?
N00G N00A Cu01 127.6(5) . . ?
C00O N00A Cu01 116.4(5) . . ?
C00O N00A N00G 115.5(6) . . ?
N00D N00B Cu01 130.8(5) . . ?
C00J N00B Cu01 115.2(5) . . ?
C00J N00B N00D 113.4(6) . . ?
H00A N00C H00B 120.0 . . ?
C00O N00C H00A 120.0 . . ?
C00O N00C H00B 120.0 . . ?
C00L N00D N00B 110.8(6) . . ?
C00L N00E C011 120.7(7) . . ?
C00Z N00E C00L 116.7(7) . . ?
C00Z N00E C011 122.6(7) . . ?
H00C N00F H00D 120.0 . . ?
C00J N00F H00C 120.0 . . ?
C00J N00F H00D 120.0 . . ?
C00U N00G N00A 111.0(7) . . ?
C00U N00H C010 121.6(8) . . ?
C00X N00H C00U 115.2(8) . . ?
C00X N00H C010 122.5(7) . . ?
H00G O00I H00H 104.5 . . ?
N00B C00J N00F 124.0(7) . . ?
N00B C00J C00M 115.2(7) . . ?
N00F C00J C00M 120.7(7) . . ?
N008 C00K C00O 115.1(7) . . ?
N008 C00K C00S 121.9(7) . . ?
C00S C00K C00O 123.0(7) . . ?
N00D C00L S004 126.5(6) . . ?
N00D C00L N00E 121.7(7) . . ?
N00E C00L S004 111.7(6) . . ?
N007 C00M C00J 113.9(6) . . ?
N007 C00M C00P 121.8(7) . . ?
C00P C00M C00J 124.3(7) . . ?
N008 C00N H00N 118.8 . . ?
N008 C00N C00Q 122.4(7) . . ?
C00Q C00N H00N 118.8 . . ?
N00A C00O N00C 125.4(7) . . ?
N00A C00O C00K 113.8(7) . . ?
N00C C00O C00K 120.8(7) . . ?
C00M C00P H00P 120.9 . . ?
C00V C00P C00M 118.3(8) . . ?
C00V C00P H00P 120.9 . . ?
C00N C00Q H00Q 120.3 . . ?
C00N C00Q C00W 119.4(7) . . ?
C00W C00Q H00Q 120.3 . . ?
N007 C00R H00R 118.8 . . ?
N007 C00R C00T 122.3(7) . . ?
C00T C00R H00R 118.8 . . ?
C00K C00S H00S 120.9 . . ?
C00K C00S C00W 118.3(8) . . ?
C00W C00S H00S 120.9 . . ?
C00R C00T H00T 121.9 . . ?
C00V C00T C00R 116.3(8) . . ?
C00V C00T H00T 121.9 . . ?
N00G C00U S005 126.3(6) . . ?
N00G C00U N00H 120.6(8) . . ?
N00H C00U S005 113.0(7) . . ?
C00P C00V C00T 121.5(8) . . ?
C00P C00V H00V 119.2 . . ?
C00T C00V H00V 119.2 . . ?
C00Q C00W C00S 118.6(8) . . ?
C00Q C00W H00W 120.7 . . ?
C00S C00W H00W 120.7 . . ?
O009 C00X N00H 122.9(9) . . ?
O009 C00X C012 124.1(9) . . ?
N00H C00X C012 112.9(8) . . ?
S004 C00Y H00E 110.2 . . ?
S004 C00Y H00F 110.2 . . ?
H00E C00Y H00F 108.5 . . ?
C00Z C00Y S004 107.3(6) . . ?
C00Z C00Y H00E 110.2 . . ?
C00Z C00Y H00F 110.2 . . ?
O006 C00Z N00E 123.9(8) . . ?
O006 C00Z C00Y 123.3(9) . . ?
N00E C00Z C00Y 112.8(7) . . ?
N00H C010 H01A 109.5 . . ?
N00H C010 H01B 109.5 . . ?
N00H C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
N00E C011 H01D 109.5 . . ?
N00E C011 H01E 109.5 . . ?
N00E C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
S005 C012 H01G 110.2 . . ?
S005 C012 H01H 110.2 . . ?
C00X C012 S005 107.5(7) . . ?
C00X C012 H01G 110.2 . . ?
C00X C012 H01H 110.2 . . ?
H01G C012 H01H 108.5 . . ?

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
Cu01 N007 C00M C00J 7.5(9) . . . . ?
Cu01 N007 C00M C00P -173.8(7) . . . . ?
Cu01 N007 C00R C00T 172.5(7) . . . . ?
Cu01 N008 C00K C00O 10.3(9) . . . . ?
Cu01 N008 C00K C00S -167.7(7) . . . . ?
Cu01 N008 C00N C00Q 168.8(6) . . . . ?
Cu01 N00A N00G C00U -87.5(8) . . . . ?
Cu01 N00A C00O N00C -176.0(7) . . . . ?
Cu01 N00A C00O C00K 6.6(10) . . . . ?
Cu01 N00B N00D C00L -78.0(8) . . . . ?
Cu01 N00B C00J N00F -173.4(6) . . . . ?
Cu01 N00B C00J C00M 6.1(10) . . . . ?
S004 C00Y C00Z O006 177.7(7) . . . . ?
S004 C00Y C00Z N00E -1.3(10) . . . . ?
N007 C00M C00P C00V 0.0(13) . . . . ?
N007 C00R C00T C00V 2.0(14) . . . . ?
N008 C00K C00O N00A -11.2(11) . . . . ?
N008 C00K C00O N00C 171.3(7) . . . . ?
N008 C00K C00S C00W -1.1(13) . . . . ?
N008 C00N C00Q C00W -3.6(13) . . . . ?
O009 C00X C012 S005 -178.4(8) . . . . ?
N00A N00G C00U S005 -2.9(10) . . . . ?
N00A N00G C00U N00H 176.0(7) . . . . ?
N00B N00D C00L S004 -5.8(10) . . . . ?
N00B N00D C00L N00E 178.1(7) . . . . ?
N00B C00J C00M N007 -9.0(11) . . . . ?
N00B C00J C00M C00P 172.4(8) . . . . ?
N00D N00B C00J N00F -1.1(12) . . . . ?
N00D N00B C00J C00M 178.4(6) . . . . ?
N00F C00J C00M N007 170.5(8) . . . . ?
N00F C00J C00M C00P -8.2(13) . . . . ?
N00G N00A C00O N00C -3.9(13) . . . . ?
N00G N00A C00O C00K 178.7(7) . . . . ?
N00H C00X C012 S005 -0.9(10) . . . . ?
C00J N00B N00D C00L 111.2(8) . . . . ?
C00J C00M C00P C00V 178.5(8) . . . . ?
C00K N008 C00N C00Q 0.3(12) . . . . ?
C00K C00S C00W C00Q -2.3(13) . . . . ?
C00L S004 C00Y C00Z 2.3(7) . . . . ?
C00L N00E C00Z O006 -179.9(8) . . . . ?
C00L N00E C00Z C00Y -0.9(11) . . . . ?
C00M N007 C00R C00T -4.6(13) . . . . ?
C00M C00P C00V C00T -2.6(14) . . . . ?
C00N N008 C00K C00O -179.9(7) . . . . ?
C00N N008 C00K C00S 2.1(12) . . . . ?
C00N C00Q C00W C00S 4.5(13) . . . . ?
C00O N00A N00G C00U 101.4(9) . . . . ?
C00O C00K C00S C00W -178.9(8) . . . . ?
C00R N007 C00M C00J -175.0(7) . . . . ?
C00R N007 C00M C00P 3.6(13) . . . . ?
C00R C00T C00V C00P 1.6(14) . . . . ?
C00S C00K C00O N00A 166.8(8) . . . . ?
C00S C00K C00O N00C -10.7(13) . . . . ?
C00U S005 C012 C00X -3.5(7) . . . . ?
C00U N00H C00X O009 -175.9(8) . . . . ?
C00U N00H C00X C012 6.5(11) . . . . ?
C00X N00H C00U S005 -9.5(9) . . . . ?
C00X N00H C00U N00G 171.5(8) . . . . ?
C00Y S004 C00L N00D -179.3(8) . . . . ?
C00Y S004 C00L N00E -2.9(7) . . . . ?
C00Z N00E C00L S004 2.8(9) . . . . ?
C00Z N00E C00L N00D 179.3(8) . . . . ?
C010 N00H C00U S005 179.8(6) . . . . ?
C010 N00H C00U N00G 0.8(12) . . . . ?
C010 N00H C00X O009 -5.2(14) . . . . ?
C010 N00H C00X C012 177.2(8) . . . . ?
C011 N00E C00L S004 -176.8(6) . . . . ?
C011 N00E C00L N00D -0.3(12) . . . . ?
C011 N00E C00Z O006 -0.3(14) . . . . ?
C011 N00E C00Z C00Y 178.7(8) . . . . ?
C012 S005 C00U N00G -173.8(8) . . . . ?
C012 S005 C00U N00H 7.3(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
