# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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_mkm_259
_database_code_depnum_ccdc_archive 'CCDC 993713'
_audit_update_record             
;
2014-10-22 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        unk
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H48 Cl Cu N2 O2 S, C2 H3 N'
_chemical_formula_sum            'C42 H51 Cl Cu N3 O2 S'
_exptl_crystal_recrystallization_method 'dichloromethane, acetonitrile'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown

_diffrn_ambient_temperature      296(2)
_chemical_formula_weight         760.91

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'
Cl Cl 0.1484 0.1585 '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/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.9576(7)
_cell_length_b                   10.9599(6)
_cell_length_c                   34.1796(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.760(6)
_cell_angle_gamma                90.00
_cell_volume                     4084.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4742
_cell_measurement_theta_min      2.8808
_cell_measurement_theta_max      28.7500
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            16972
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7152
_reflns_number_gt                5107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0433P)²+0.4787P] 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         7152
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Cu1 Cu 0.92231(4) 0.57141(3) 0.391850(10) 0.03518(14) Uani 1 1 d . . .
S1 S 0.66143(9) 0.63509(8) 0.40186(2) 0.0413(2) Uani 1 1 d . . .
Cl1 Cl 1.00629(9) 0.71583(8) 0.43135(2) 0.0510(3) Uani 1 1 d . . .
O1 O 1.0204(2) 0.5972(2) 0.34741(6) 0.0401(6) Uani 1 1 d . . .
N1 N 0.8113(2) 0.4901(2) 0.35089(7) 0.0328(6) Uani 1 1 d . . .
O2 O 1.0309(2) 0.3790(2) 0.39583(7) 0.0465(6) Uani 1 1 d . . .
N2 N 0.8602(2) 0.4675(2) 0.43785(7) 0.0325(6) Uani 1 1 d . . .
C1 C 0.8598(3) 0.4821(3) 0.31609(8) 0.0304(7) Uani 1 1 d . . .
C21 C 0.8220(3) 0.1424(3) 0.45242(9) 0.0351(8) Uani 1 1 d . . .
C19 C 0.8753(3) 0.3496(3) 0.43768(8) 0.0321(8) Uani 1 1 d . . .
C33 C 0.7464(3) 0.0459(3) 0.47154(10) 0.0436(9) Uani 1 1 d . . .
C20 C 0.8105(3) 0.2619(3) 0.45887(9) 0.0375(8) Uani 1 1 d . . .
H20 H 0.7597 0.2885 0.4774 0.045 Uiso 1 1 calc R . .
C23 C 0.9735(3) 0.1718(3) 0.40323(8) 0.0320(7) Uani 1 1 d . . .
C13 C 0.6939(3) 0.6021(3) 0.45267(9) 0.0361(8) Uani 1 1 d . . .
C7 C 0.7044(3) 0.4284(3) 0.35914(8) 0.0334(8) Uani 1 1 d . . .
C2 C 0.9777(3) 0.5408(3) 0.31607(9) 0.0328(8) Uani 1 1 d . . .
C6 C 0.8034(3) 0.4269(3) 0.28145(9) 0.0380(8) Uani 1 1 d . . .
H6 H 0.7243 0.3960 0.2810 0.046 Uiso 1 1 calc R . .
C37 C 1.0588(3) 0.1256(3) 0.37362(10) 0.0408(9) Uani 1 1 d . . .
C25 C 1.1701(3) 0.5869(3) 0.28112(10) 0.0491(10) Uani 1 1 d . . .
C12 C 0.6266(3) 0.4860(3) 0.38368(9) 0.0352(8) Uani 1 1 d . . .
C22 C 0.9059(3) 0.0996(3) 0.42438(9) 0.0384(8) Uani 1 1 d . . .
H22 H 0.9127 0.0157 0.4210 0.046 Uiso 1 1 calc R . .
C40 C 1.0537(4) -0.0128(3) 0.37012(11) 0.0559(11) Uani 1 1 d . . .
H40A H 1.0814 -0.0487 0.3951 0.084 Uiso 1 1 calc R . .
H40B H 1.1057 -0.0390 0.3508 0.084 Uiso 1 1 calc R . .
H40C H 0.9709 -0.0378 0.3624 0.084 Uiso 1 1 calc R . .
C24 C 0.9649(3) 0.3038(3) 0.41005(8) 0.0332(8) Uani 1 1 d . . .
C3 C 1.0416(3) 0.5322(3) 0.28136(9) 0.0384(8) Uani 1 1 d . . .
C5 C 0.8643(3) 0.4187(3) 0.24884(9) 0.0391(8) Uani 1 1 d . . .
C14 C 0.6257(4) 0.6594(3) 0.47972(10) 0.0473(10) Uani 1 1 d . . .
H14 H 0.5609 0.7107 0.4711 0.057 Uiso 1 1 calc R . .
C18 C 0.7884(3) 0.5234(3) 0.46569(9) 0.0345(8) Uani 1 1 d . . .
C15 C 0.6553(4) 0.6394(3) 0.51941(10) 0.0542(11) Uani 1 1 d . . .
H15 H 0.6109 0.6783 0.5376 0.065 Uiso 1 1 calc R . .
C4 C 0.9835(3) 0.4715(3) 0.24997(10) 0.0442(9) Uani 1 1 d . . .
H4 H 1.0248 0.4640 0.2276 0.053 Uiso 1 1 calc R . .
C16 C 0.7491(4) 0.5628(3) 0.53222(10) 0.0506(10) Uani 1 1 d . . .
H16 H 0.7682 0.5503 0.5590 0.061 Uiso 1 1 calc R . .
C8 C 0.6778(3) 0.3084(3) 0.34757(9) 0.0426(9) Uani 1 1 d . . .
H8 H 0.7299 0.2676 0.3321 0.051 Uiso 1 1 calc R . .
C29 C 0.8117(4) 0.3505(3) 0.21164(9) 0.0473(9) Uani 1 1 d . . .
C39 C 1.1915(3) 0.1630(4) 0.38636(12) 0.0641(12) Uani 1 1 d . . .
H39A H 1.2150 0.1337 0.4125 0.096 Uiso 1 1 calc R . .
H39B H 1.1980 0.2504 0.3860 0.096 Uiso 1 1 calc R . .
H39C H 1.2446 0.1285 0.3686 0.096 Uiso 1 1 calc R . .
C17 C 0.8160(3) 0.5036(3) 0.50580(9) 0.0421(9) Uani 1 1 d . . .
H17 H 0.8792 0.4509 0.5148 0.051 Uiso 1 1 calc R . .
C41 C 0.3658(5) 0.8483(7) 0.3797(2) 0.105(2) Uani 1 1 d . . .
C27 C 1.1671(4) 0.7243(3) 0.29036(12) 0.0629(12) Uani 1 1 d . . .
H27A H 1.1188 0.7659 0.2695 0.094 Uiso 1 1 calc R . .
H27B H 1.2492 0.7561 0.2928 0.094 Uiso 1 1 calc R . .
H27C H 1.1315 0.7366 0.3146 0.094 Uiso 1 1 calc R . .
C38 C 1.0179(4) 0.1791(4) 0.33266(10) 0.0639(12) Uani 1 1 d . . .
H38A H 1.0715 0.1503 0.3141 0.096 Uiso 1 1 calc R . .
H38B H 1.0214 0.2666 0.3339 0.096 Uiso 1 1 calc R . .
H38C H 0.9354 0.1538 0.3245 0.096 Uiso 1 1 calc R . .
C28 C 1.2200(4) 0.5739(5) 0.24085(12) 0.0895(17) Uani 1 1 d . . .
H28A H 1.2262 0.4890 0.2345 0.134 Uiso 1 1 calc R . .
H28B H 1.2997 0.6110 0.2418 0.134 Uiso 1 1 calc R . .
H28C H 1.1654 0.6137 0.2211 0.134 Uiso 1 1 calc R . .
C9 C 0.5758(4) 0.2495(4) 0.35864(11) 0.0578(11) Uani 1 1 d . . .
H9 H 0.5593 0.1698 0.3505 0.069 Uiso 1 1 calc R . .
C35 C 0.8322(4) -0.0433(4) 0.49506(12) 0.0723(13) Uani 1 1 d . . .
H35A H 0.7846 -0.1025 0.5076 0.109 Uiso 1 1 calc R . .
H35B H 0.8835 0.0006 0.5147 0.109 Uiso 1 1 calc R . .
H35C H 0.8826 -0.0840 0.4777 0.109 Uiso 1 1 calc R . .
C11 C 0.5231(3) 0.4260(4) 0.39398(10) 0.0513(10) Uani 1 1 d . . .
H11 H 0.4700 0.4658 0.4093 0.062 Uiso 1 1 calc R . .
C10 C 0.4980(4) 0.3082(4) 0.38181(12) 0.0634(12) Uani 1 1 d . . .
H10 H 0.4289 0.2684 0.3891 0.076 Uiso 1 1 calc R . .
N3 N 0.4048(6) 0.9325(6) 0.3674(3) 0.174(3) Uani 1 1 d . . .
C42 C 0.3164(5) 0.7421(6) 0.39625(15) 0.1035(19) Uani 1 1 d . . .
H42A H 0.3456 0.7369 0.4236 0.155 Uiso 1 1 calc R . .
H42B H 0.3418 0.6710 0.3828 0.155 Uiso 1 1 calc R . .
H42C H 0.2285 0.7469 0.3935 0.155 Uiso 1 1 calc R . .
C32 C 0.6800(4) 0.3092(4) 0.21432(11) 0.0709(13) Uani 1 1 d . . .
H32A H 0.6775 0.2542 0.2361 0.106 Uiso 1 1 calc R . .
H32B H 0.6499 0.2685 0.1904 0.106 Uiso 1 1 calc R . .
H32C H 0.6295 0.3790 0.2182 0.106 Uiso 1 1 calc R . .
C31 C 0.8931(4) 0.2380(4) 0.20662(11) 0.0750(14) Uani 1 1 d . . .
H31A H 0.9739 0.2643 0.2019 0.113 Uiso 1 1 calc R . .
H31B H 0.8582 0.1902 0.1848 0.113 Uiso 1 1 calc R . .
H31C H 0.8979 0.1896 0.2301 0.113 Uiso 1 1 calc R . .
C30 C 0.8130(4) 0.4328(4) 0.17546(10) 0.0666(12) Uani 1 1 d . . .
H30A H 0.7675 0.5059 0.1793 0.100 Uiso 1 1 calc R . .
H30B H 0.7762 0.3905 0.1527 0.100 Uiso 1 1 calc R . .
H30C H 0.8961 0.4536 0.1717 0.100 Uiso 1 1 calc R . .
C36 C 0.6687(4) -0.0229(4) 0.43964(12) 0.0775(14) Uani 1 1 d . . .
H36A H 0.6222 0.0341 0.4228 0.116 Uiso 1 1 calc R . .
H36B H 0.6136 -0.0765 0.4515 0.116 Uiso 1 1 calc R . .
H36C H 0.7209 -0.0699 0.4245 0.116 Uiso 1 1 calc R . .
C26 C 1.2576(4) 0.5210(4) 0.31174(14) 0.0789(14) Uani 1 1 d . . .
H26A H 1.2281 0.5285 0.3371 0.118 Uiso 1 1 calc R . .
H26B H 1.3378 0.5568 0.3124 0.118 Uiso 1 1 calc R . .
H26C H 1.2620 0.4363 0.3049 0.118 Uiso 1 1 calc R . .
C34 C 0.6626(5) 0.1033(4) 0.49935(14) 0.0882(17) Uani 1 1 d . . .
H34A H 0.6058 0.1573 0.4849 0.132 Uiso 1 1 calc R . .
H34B H 0.7111 0.1485 0.5194 0.132 Uiso 1 1 calc R . .
H34C H 0.6183 0.0404 0.5114 0.132 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 O1 1.967(2) . ?
Cu1 N1 1.973(3) . ?
Cu1 N2 2.108(2) . ?
Cu1 Cl1 2.2193(9) . ?
Cu1 O2 2.418(2) . ?
S1 C13 1.774(3) . ?
S1 C12 1.776(3) . ?
O1 C2 1.284(4) . ?
N1 C1 1.354(3) . ?
N1 C7 1.405(4) . ?
O2 C24 1.229(3) . ?
N2 C19 1.303(4) . ?
N2 C18 1.432(4) . ?
C1 C6 1.415(4) . ?
C1 C2 1.443(4) . ?
C21 C20 1.336(4) . ?
C21 C22 1.470(4) . ?
C21 C33 1.529(4) . ?
C19 C20 1.435(4) . ?
C19 C24 1.515(4) . ?
C33 C36 1.515(5) . ?
C33 C34 1.522(5) . ?
C33 C35 1.528(5) . ?
C23 C22 1.344(4) . ?
C23 C24 1.470(4) . ?
C23 C37 1.532(4) . ?
C13 C18 1.386(5) . ?
C13 C14 1.395(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.405(4) . ?
C2 C3 1.440(4) . ?
C6 C5 1.358(4) . ?
C37 C40 1.521(4) . ?
C37 C39 1.531(5) . ?
C37 C38 1.543(5) . ?
C25 C26 1.528(6) . ?
C25 C3 1.531(5) . ?
C25 C28 1.538(5) . ?
C25 C27 1.540(5) . ?
C12 C11 1.387(4) . ?
C3 C4 1.364(5) . ?
C5 C4 1.426(5) . ?
C5 C29 1.537(4) . ?
C14 C15 1.380(5) . ?
C18 C17 1.391(4) . ?
C15 C16 1.365(5) . ?
C16 C17 1.381(4) . ?
C8 C9 1.376(5) . ?
C29 C32 1.524(5) . ?
C29 C30 1.532(5) . ?
C29 C31 1.541(5) . ?
C41 N3 1.117(8) . ?
C41 C42 1.425(8) . ?
C9 C10 1.380(5) . ?
C11 C10 1.375(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
O1 Cu1 N1 82.13(9) . . ?
O1 Cu1 N2 153.57(10) . . ?
N1 Cu1 N2 93.61(10) . . ?
O1 Cu1 Cl1 98.15(7) . . ?
N1 Cu1 Cl1 160.44(8) . . ?
N2 Cu1 Cl1 94.40(7) . . ?
O1 Cu1 O2 82.23(8) . . ?
N1 Cu1 O2 84.89(10) . . ?
N2 Cu1 O2 71.40(8) . . ?
Cl1 Cu1 O2 114.59(7) . . ?
C13 S1 C12 99.79(15) . . ?
C2 O1 Cu1 113.16(19) . . ?
C1 N1 C7 123.6(3) . . ?
C1 N1 Cu1 112.6(2) . . ?
C7 N1 Cu1 122.83(18) . . ?
C24 O2 Cu1 107.6(2) . . ?
C19 N2 C18 120.4(2) . . ?
C19 N2 Cu1 118.79(18) . . ?
C18 N2 Cu1 120.31(19) . . ?
N1 C1 C6 125.9(3) . . ?
N1 C1 C2 113.7(3) . . ?
C6 C1 C2 120.4(3) . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 C33 122.9(3) . . ?
C22 C21 C33 117.3(3) . . ?
N2 C19 C20 126.4(3) . . ?
N2 C19 C24 115.0(3) . . ?
C20 C19 C24 118.5(3) . . ?
C36 C33 C34 108.9(4) . . ?
C36 C33 C35 109.4(3) . . ?
C34 C33 C35 108.3(3) . . ?
C36 C33 C21 109.0(3) . . ?
C34 C33 C21 111.6(3) . . ?
C35 C33 C21 109.6(3) . . ?
C21 C20 C19 120.9(3) . . ?
C22 C23 C24 116.5(3) . . ?
C22 C23 C37 124.6(3) . . ?
C24 C23 C37 118.9(3) . . ?
C18 C13 C14 120.0(3) . . ?
C18 C13 S1 120.7(2) . . ?
C14 C13 S1 119.3(3) . . ?
C8 C7 C12 118.1(3) . . ?
C8 C7 N1 123.5(3) . . ?
C12 C7 N1 118.1(3) . . ?
O1 C2 C3 123.6(3) . . ?
O1 C2 C1 117.8(3) . . ?
C3 C2 C1 118.7(3) . . ?
C5 C6 C1 120.4(3) . . ?
C40 C37 C39 108.4(3) . . ?
C40 C37 C23 111.2(3) . . ?
C39 C37 C23 110.4(3) . . ?
C40 C37 C38 107.6(3) . . ?
C39 C37 C38 109.7(3) . . ?
C23 C37 C38 109.4(3) . . ?
C26 C25 C3 109.0(3) . . ?
C26 C25 C28 108.3(4) . . ?
C3 C25 C28 112.3(3) . . ?
C26 C25 C27 110.3(3) . . ?
C3 C25 C27 110.1(3) . . ?
C28 C25 C27 106.9(3) . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 S1 120.0(2) . . ?
C7 C12 S1 120.0(2) . . ?
C23 C22 C21 125.3(3) . . ?
O2 C24 C23 123.3(3) . . ?
O2 C24 C19 117.9(3) . . ?
C23 C24 C19 118.8(3) . . ?
C4 C3 C2 117.0(3) . . ?
C4 C3 C25 122.9(3) . . ?
C2 C3 C25 120.1(3) . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 C29 122.5(3) . . ?
C4 C5 C29 119.1(3) . . ?
C15 C14 C13 119.4(4) . . ?
C13 C18 C17 119.7(3) . . ?
C13 C18 N2 119.7(3) . . ?
C17 C18 N2 120.6(3) . . ?
C16 C15 C14 120.6(3) . . ?
C3 C4 C5 124.9(3) . . ?
C15 C16 C17 120.8(3) . . ?
C9 C8 C7 121.1(3) . . ?
C32 C29 C30 108.0(3) . . ?
C32 C29 C5 111.9(3) . . ?
C30 C29 C5 110.4(3) . . ?
C32 C29 C31 109.4(3) . . ?
C30 C29 C31 109.2(3) . . ?
C5 C29 C31 107.9(3) . . ?
C16 C17 C18 119.6(3) . . ?
N3 C41 C42 178.7(9) . . ?
C8 C9 C10 120.3(3) . . ?
C10 C11 C12 120.8(3) . . ?
C11 C10 C9 119.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.059

