# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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/. 
# 
# 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_ws1rob2_0m
_database_code_depnum_ccdc_archive 'CCDC 940585'
_audit_update_record             
;
2014-11-17 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H44 B Cu N7 S2'
_chemical_formula_sum            'C50 H44 B Cu N7 S2'
_chemical_formula_weight         881.39

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P2(1)/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                   13.9619(7)
_cell_length_b                   25.3276(14)
_cell_length_c                   12.5670(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.037(3)
_cell_angle_gamma                90.00
_cell_volume                     4311.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4477
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      24.12

_exptl_crystal_description       Plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1836
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7953
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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_reflns_number            40791
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         27.42
_reflns_number_total             9752
_reflns_number_gt                5476
_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)+(0.0928P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9752
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1773
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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 0.73094(3) 0.868840(19) 0.82480(3) 0.02248(15) Uani 1 1 d . . .
S1 S 0.88949(7) 0.83852(4) 0.83065(8) 0.0276(3) Uani 1 1 d . . .
S2 S 0.80795(7) 0.86527(4) 1.01129(8) 0.0269(3) Uani 1 1 d . . .
B1 B 0.5408(3) 0.86109(17) 0.6381(3) 0.0210(10) Uani 1 1 d . . .
H1 H 0.4793 0.8607 0.5777 0.025 Uiso 1 1 calc R . .
N1 N 0.6499(2) 0.79501(13) 0.7594(2) 0.0227(7) Uani 1 1 d . . .
N2 N 0.5719(2) 0.80437(12) 0.6710(2) 0.0205(7) Uani 1 1 d . . .
N3 N 0.5978(2) 0.90082(12) 0.8284(2) 0.0215(7) Uani 1 1 d . . .
N4 N 0.5209(2) 0.89100(12) 0.7386(2) 0.0209(7) Uani 1 1 d . . .
N5 N 0.7091(2) 0.90341(12) 0.6736(2) 0.0222(7) Uani 1 1 d . . .
N6 N 0.6229(2) 0.89105(12) 0.5995(2) 0.0211(7) Uani 1 1 d . . .
N7 N 0.9912(3) 0.82634(15) 1.0378(3) 0.0379(9) Uani 1 1 d . . .
C1 C 0.5434(3) 0.75846(15) 0.6151(3) 0.0214(8) Uani 1 1 d . . .
C2 C 0.6045(3) 0.71886(16) 0.6694(3) 0.0264(9) Uani 1 1 d . . .
H2 H 0.6031 0.6826 0.6502 0.032 Uiso 1 1 calc R . .
C3 C 0.6681(3) 0.74327(15) 0.7580(3) 0.0218(8) Uani 1 1 d . . .
C4 C 0.5576(3) 0.92399(15) 0.9042(3) 0.0232(9) Uani 1 1 d . . .
C5 C 0.4562(3) 0.92783(15) 0.8653(3) 0.0248(9) Uani 1 1 d . . .
H5 H 0.4108 0.9418 0.9034 0.030 Uiso 1 1 calc R . .
C6 C 0.4341(3) 0.90735(15) 0.7600(3) 0.0231(9) Uani 1 1 d . . .
C7 C 0.7560(3) 0.93856(15) 0.6252(3) 0.0202(8) Uani 1 1 d . . .
C8 C 0.7011(3) 0.94866(16) 0.5195(3) 0.0253(9) Uani 1 1 d . . .
H8 H 0.7184 0.9716 0.4673 0.030 Uiso 1 1 calc R . .
C9 C 0.6164(3) 0.91879(15) 0.5050(3) 0.0221(9) Uani 1 1 d . . .
C10 C 0.4592(3) 0.75406(15) 0.5181(3) 0.0239(9) Uani 1 1 d . . .
C11 C 0.3669(3) 0.77582(16) 0.5146(3) 0.0269(9) Uani 1 1 d . . .
H11 H 0.3561 0.7940 0.5768 0.032 Uiso 1 1 calc R . .
C12 C 0.2906(3) 0.77111(17) 0.4207(3) 0.0305(10) Uani 1 1 d . . .
H12 H 0.2280 0.7863 0.4190 0.037 Uiso 1 1 calc R . .
C13 C 0.3048(3) 0.74463(17) 0.3302(3) 0.0329(10) Uani 1 1 d . . .
H13 H 0.2524 0.7417 0.2661 0.039 Uiso 1 1 calc R . .
C14 C 0.3961(3) 0.72211(16) 0.3331(3) 0.0283(9) Uani 1 1 d . . .
H14 H 0.4060 0.7035 0.2711 0.034 Uiso 1 1 calc R . .
C15 C 0.4727(3) 0.72669(15) 0.4258(3) 0.0248(9) Uani 1 1 d . . .
H15 H 0.5350 0.7112 0.4271 0.030 Uiso 1 1 calc R . .
C16 C 0.8477(3) 0.96554(15) 0.6827(3) 0.0241(9) Uani 1 1 d . . .
C17 C 0.8623(3) 0.98078(16) 0.7929(3) 0.0292(10) Uani 1 1 d . . .
H17 H 0.8168 0.9699 0.8338 0.035 Uiso 1 1 calc R . .
C18 C 0.9428(3) 1.01158(17) 0.8421(4) 0.0374(11) Uani 1 1 d . . .
H18 H 0.9521 1.0223 0.9164 0.045 Uiso 1 1 calc R . .
C19 C 1.0093(3) 1.02668(17) 0.7827(4) 0.0386(11) Uani 1 1 d . . .
H19 H 1.0637 1.0484 0.8160 0.046 Uiso 1 1 calc R . .
C20 C 0.9977(3) 1.01077(18) 0.6763(4) 0.0398(11) Uani 1 1 d . . .
H20 H 1.0452 1.0203 0.6370 0.048 Uiso 1 1 calc R . .
C21 C 0.9166(3) 0.98074(17) 0.6262(3) 0.0306(10) Uani 1 1 d . . .
H21 H 0.9081 0.9704 0.5519 0.037 Uiso 1 1 calc R . .
C22 C 0.6198(3) 0.94408(15) 1.0088(3) 0.0217(8) Uani 1 1 d . . .
C23 C 0.6021(3) 0.92839(15) 1.1081(3) 0.0257(9) Uani 1 1 d . . .
H23 H 0.5486 0.9052 1.1085 0.031 Uiso 1 1 calc R . .
C24 C 0.6614(3) 0.94614(17) 1.2070(3) 0.0293(10) Uani 1 1 d . . .
H24 H 0.6500 0.9340 1.2744 0.035 Uiso 1 1 calc R . .
C25 C 0.7369(3) 0.98138(17) 1.2073(3) 0.0285(10) Uani 1 1 d . . .
H25 H 0.7774 0.9937 1.2747 0.034 Uiso 1 1 calc R . .
C26 C 0.7532(3) 0.99876(16) 1.1083(3) 0.0253(9) Uani 1 1 d . . .
H26 H 0.8043 1.0234 1.1080 0.030 Uiso 1 1 calc R . .
C27 C 0.6952(3) 0.98020(15) 1.0104(3) 0.0225(9) Uani 1 1 d . . .
H27 H 0.7070 0.9923 0.9432 0.027 Uiso 1 1 calc R . .
C28 C 0.7407(3) 0.71616(15) 0.8472(3) 0.0225(9) Uani 1 1 d . . .
C29 C 0.7978(3) 0.67502(17) 0.8228(3) 0.0324(10) Uani 1 1 d . . .
H29 H 0.7929 0.6656 0.7484 0.039 Uiso 1 1 calc R . .
C30 C 0.8616(3) 0.64775(17) 0.9055(3) 0.0344(10) Uani 1 1 d . . .
H30 H 0.9008 0.6200 0.8879 0.041 Uiso 1 1 calc R . .
C31 C 0.8686(3) 0.66069(17) 1.0145(3) 0.0345(10) Uani 1 1 d . . .
H31 H 0.9126 0.6419 1.0715 0.041 Uiso 1 1 calc R . .
C32 C 0.8115(3) 0.70078(17) 1.0393(3) 0.0305(10) Uani 1 1 d . . .
H32 H 0.8155 0.7094 1.1139 0.037 Uiso 1 1 calc R . .
C33 C 0.7480(3) 0.72890(16) 0.9568(3) 0.0266(9) Uani 1 1 d . . .
H33 H 0.7095 0.7569 0.9749 0.032 Uiso 1 1 calc R . .
C34 C 0.5303(3) 0.91624(16) 0.4103(3) 0.0224(9) Uani 1 1 d . . .
C35 C 0.4834(3) 0.96334(16) 0.3686(3) 0.0245(9) Uani 1 1 d . . .
H35 H 0.5065 0.9959 0.4028 0.029 Uiso 1 1 calc R . .
C36 C 0.4037(3) 0.96297(18) 0.2783(3) 0.0321(10) Uani 1 1 d . . .
H36 H 0.3715 0.9950 0.2512 0.039 Uiso 1 1 calc R . .
C37 C 0.3714(3) 0.91549(19) 0.2278(3) 0.0355(11) Uani 1 1 d . . .
H37 H 0.3165 0.9151 0.1660 0.043 Uiso 1 1 calc R . .
C38 C 0.4180(3) 0.86863(17) 0.2659(3) 0.0333(10) Uani 1 1 d . . .
H38 H 0.3959 0.8364 0.2297 0.040 Uiso 1 1 calc R . .
C39 C 0.4967(3) 0.86889(16) 0.3568(3) 0.0268(9) Uani 1 1 d . . .
H39 H 0.5284 0.8366 0.3834 0.032 Uiso 1 1 calc R . .
C40 C 0.3362(3) 0.90237(15) 0.6834(3) 0.0254(9) Uani 1 1 d . . .
C41 C 0.3174(3) 0.91597(15) 0.5724(3) 0.0288(9) Uani 1 1 d . . .
H41 H 0.3696 0.9283 0.5424 0.035 Uiso 1 1 calc R . .
C42 C 0.2221(3) 0.91146(17) 0.5057(3) 0.0340(10) Uani 1 1 d . . .
H42 H 0.2097 0.9206 0.4302 0.041 Uiso 1 1 calc R . .
C43 C 0.1465(3) 0.89398(18) 0.5482(4) 0.0369(11) Uani 1 1 d . . .
H43 H 0.0822 0.8905 0.5016 0.044 Uiso 1 1 calc R . .
C44 C 0.1629(3) 0.88126(17) 0.6589(4) 0.0360(11) Uani 1 1 d . . .
H44 H 0.1099 0.8699 0.6887 0.043 Uiso 1 1 calc R . .
C45 C 0.2579(3) 0.88546(16) 0.7252(3) 0.0283(9) Uani 1 1 d . . .
H45 H 0.2697 0.8766 0.8007 0.034 Uiso 1 1 calc R . .
C46 C 0.9080(3) 0.84045(16) 0.9699(3) 0.0250(9) Uani 1 1 d . . .
C47 C 1.0776(3) 0.8083(2) 0.9970(4) 0.0453(13) Uani 1 1 d . . .
H47A H 1.0537 0.7885 0.9277 0.054 Uiso 1 1 calc R . .
H47B H 1.1182 0.7840 1.0514 0.054 Uiso 1 1 calc R . .
C48 C 1.1408(4) 0.8539(3) 0.9773(4) 0.0640(17) Uani 1 1 d . . .
H48A H 1.1047 0.8745 0.9141 0.096 Uiso 1 1 calc R . .
H48B H 1.2020 0.8403 0.9626 0.096 Uiso 1 1 calc R . .
H48C H 1.1566 0.8766 1.0425 0.096 Uiso 1 1 calc R . .
C49 C 1.0122(4) 0.8329(2) 1.1593(4) 0.0559(15) Uani 1 1 d . . .
H49A H 1.0780 0.8494 1.1860 0.067 Uiso 1 1 calc R . .
H49B H 0.9625 0.8569 1.1775 0.067 Uiso 1 1 calc R . .
C50 C 1.0105(4) 0.7833(2) 1.2148(5) 0.0704(17) Uani 1 1 d . . .
H50A H 0.9446 0.7675 1.1913 0.106 Uiso 1 1 calc R . .
H50B H 1.0263 0.7892 1.2943 0.106 Uiso 1 1 calc R . .
H50C H 1.0593 0.7593 1.1967 0.106 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 N3 2.038(3) . ?
Cu1 N5 2.047(3) . ?
Cu1 N1 2.236(3) . ?
Cu1 S1 2.3273(11) . ?
Cu1 S2 2.3311(10) . ?
S2 C46 1.723(4) . ?
S1 C46 1.707(4) . ?
B1 N2 1.528(5) . ?
B1 N6 1.547(5) . ?
B1 N4 1.555(5) . ?
B1 H1 1.0000 . ?
N2 C1 1.367(5) . ?
N1 N2 1.374(4) . ?
N1 C3 1.336(5) . ?
N5 C7 1.336(5) . ?
N5 N6 1.367(4) . ?
N6 C9 1.364(4) . ?
N3 C4 1.352(5) . ?
N3 N4 1.379(4) . ?
N4 C6 1.367(4) . ?
N7 C46 1.313(5) . ?
N7 C47 1.492(5) . ?
N7 C49 1.493(5) . ?
C1 C2 1.385(5) . ?
C1 C10 1.478(5) . ?
C2 C3 1.390(5) . ?
C2 H2 0.9500 . ?
C3 C28 1.485(5) . ?
C4 C5 1.384(5) . ?
C4 C22 1.479(5) . ?
C5 C6 1.385(5) . ?
C5 H5 0.9500 . ?
C6 C40 1.474(5) . ?
C7 C8 1.387(5) . ?
C7 C16 1.476(5) . ?
C8 C9 1.378(5) . ?
C8 H8 0.9500 . ?
C9 C34 1.473(5) . ?
C10 C11 1.392(5) . ?
C10 C15 1.402(5) . ?
C11 C12 1.391(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.381(5) . ?
C16 C17 1.404(5) . ?
C17 C18 1.384(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.389(5) . ?
C22 C27 1.391(5) . ?
C23 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.390(5) . ?
C28 C33 1.394(5) . ?
C29 C30 1.379(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.399(5) . ?
C34 C35 1.400(5) . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.389(5) . ?
C40 C41 1.399(5) . ?
C41 C42 1.394(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.367(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C47 C48 1.510(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.441(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
N3 Cu1 N5 85.38(12) . . ?
N3 Cu1 N1 87.57(12) . . ?
N5 Cu1 N1 93.90(11) . . ?
N3 Cu1 S1 174.88(9) . . ?
N5 Cu1 S1 95.56(9) . . ?
N1 Cu1 S1 97.38(9) . . ?
N3 Cu1 S2 101.17(8) . . ?
N5 Cu1 S2 151.46(9) . . ?
N1 Cu1 S2 113.96(8) . . ?
S2 Cu1 S1 75.65(4) . . ?
C46 S2 Cu1 85.46(13) . . ?
C46 S1 Cu1 85.94(14) . . ?
N2 B1 N6 111.3(3) . . ?
N2 B1 N4 109.5(3) . . ?
N6 B1 N4 108.0(3) . . ?
N2 B1 H1 109.4 . . ?
N6 B1 H1 109.4 . . ?
N4 B1 H1 109.4 . . ?
C1 N2 N1 110.1(3) . . ?
C1 N2 B1 129.2(3) . . ?
N1 N2 B1 119.8(3) . . ?
C3 N1 N2 106.0(3) . . ?
C3 N1 Cu1 138.1(3) . . ?
N2 N1 Cu1 112.6(2) . . ?
C4 N3 N4 106.3(3) . . ?
C4 N3 Cu1 136.5(3) . . ?
N4 N3 Cu1 116.3(2) . . ?
C6 N4 N3 109.6(3) . . ?
C6 N4 B1 130.5(3) . . ?
N3 N4 B1 119.7(3) . . ?
C7 N5 N6 106.9(3) . . ?
C7 N5 Cu1 136.8(2) . . ?
N6 N5 Cu1 116.2(2) . . ?
C9 N6 N5 109.6(3) . . ?
C9 N6 B1 128.9(3) . . ?
N5 N6 B1 119.7(3) . . ?
C46 N7 C47 121.4(3) . . ?
C46 N7 C49 123.9(4) . . ?
C47 N7 C49 114.3(3) . . ?
N2 C1 C2 107.1(3) . . ?
N2 C1 C10 124.2(3) . . ?
C2 C1 C10 128.6(3) . . ?
C1 C2 C3 105.7(3) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 H2 127.1 . . ?
N1 C3 C2 111.1(3) . . ?
N1 C3 C28 122.8(3) . . ?
C2 C3 C28 125.9(4) . . ?
N3 C4 C5 110.3(3) . . ?
N3 C4 C22 121.3(3) . . ?
C5 C4 C22 128.3(3) . . ?
C4 C5 C6 106.4(3) . . ?
C4 C5 H5 126.8 . . ?
C6 C5 H5 126.8 . . ?
N4 C6 C5 107.4(3) . . ?
N4 C6 C40 124.9(3) . . ?
C5 C6 C40 127.8(3) . . ?
N5 C7 C8 109.9(3) . . ?
N5 C7 C16 123.2(3) . . ?
C8 C7 C16 126.6(3) . . ?
C9 C8 C7 106.4(3) . . ?
C9 C8 H8 126.8 . . ?
C7 C8 H8 126.8 . . ?
N6 C9 C8 107.1(3) . . ?
N6 C9 C34 123.4(3) . . ?
C8 C9 C34 129.5(3) . . ?
C11 C10 C15 118.6(3) . . ?
C11 C10 C1 122.7(3) . . ?
C15 C10 C1 118.6(3) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C21 C16 C17 118.5(4) . . ?
C21 C16 C7 120.4(3) . . ?
C17 C16 C7 120.8(3) . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 121.0(4) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C27 118.3(3) . . ?
C23 C22 C4 120.4(3) . . ?
C27 C22 C4 121.3(3) . . ?
C22 C23 C24 120.9(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.6(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C29 C28 C33 118.9(4) . . ?
C29 C28 C3 120.2(3) . . ?
C33 C28 C3 120.7(3) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.5(4) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C39 C34 C35 118.6(3) . . ?
C39 C34 C9 122.6(3) . . ?
C35 C34 C9 118.7(3) . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 119.4(4) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C36 120.9(4) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C39 C38 C37 119.7(4) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C34 120.6(4) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C45 C40 C41 118.6(4) . . ?
C45 C40 C6 118.0(3) . . ?
C41 C40 C6 123.4(4) . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.7(4) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 118.8(4) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C40 121.5(4) . . ?
C44 C45 H45 119.3 . . ?
C40 C45 H45 119.3 . . ?
N7 C46 S1 123.3(3) . . ?
N7 C46 S2 123.9(3) . . ?
S1 C46 S2 112.8(2) . . ?
N7 C47 C48 112.1(4) . . ?
N7 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
N7 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N7 112.1(5) . . ?
C50 C49 H49A 109.2 . . ?
N7 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
N7 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.183
####################################################################### 
# 
# 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/. 
# 
# 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_ws4p21c
_database_code_depnum_ccdc_archive 'CCDC 940586'
_audit_update_record             
;
2014-11-17 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H48 B Cu N7 S2'
_chemical_formula_weight         1005.52

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'
B B 0.0013 0.0007 '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   P2(1)/c

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                   17.804(5)
_cell_length_b                   18.099(5)
_cell_length_c                   17.810(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.686(6)
_cell_angle_gamma                90.00
_cell_volume                     4986(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2237
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      23.36

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            'BLUE GREEN'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2092
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8297
_exptl_absorpt_correction_T_max  0.9452
_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_reflns_number            41115
_diffrn_reflns_av_R_equivalents  0.1298
_diffrn_reflns_av_sigmaI/netI    0.1269
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         27.53
_reflns_number_total             11407
_reflns_number_gt                6703
_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.
 Although the elipsoids where large the model didn't suggest splitting of the atoms.
 By applying Simu and Delu restraints to the structure a better average model of the
 elipsoids was calculated.
  
;

_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)+(0.1478P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11407
_refine_ls_number_parameters     640
_refine_ls_number_restraints     507
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.2489
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      1.015
_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
Cu1 Cu 0.28575(4) 0.27690(3) -0.01097(4) 0.01314(18) Uani 1 1 d . . .
S1 S 0.19405(8) 0.37335(7) -0.02105(8) 0.0164(3) Uani 1 1 d . . .
S2 S 0.18981(8) 0.22238(7) 0.02426(8) 0.0157(3) Uani 1 1 d . . .
N1 N 0.4085(3) 0.3314(2) 0.0862(3) 0.0150(9) Uani 1 1 d . . .
N2 N 0.4708(2) 0.3298(2) 0.0617(3) 0.0137(8) Uani 1 1 d . . .
N3 N 0.3588(2) 0.1876(2) -0.0003(2) 0.0127(8) Uani 1 1 d . . .
N4 N 0.4320(3) 0.2032(2) -0.0048(2) 0.0134(8) Uani 1 1 d . . .
N5 N 0.2979(2) 0.3093(2) -0.1152(2) 0.0141(8) Uani 1 1 d . . .
N6 N 0.3803(3) 0.3150(2) -0.1014(3) 0.0137(8) Uani 1 1 d . . .
N7 N 0.0754(3) 0.3216(2) 0.0177(3) 0.0151(9) Uani 1 1 d . . .
B1 B 0.4555(3) 0.2836(3) -0.0177(3) 0.0128(11) Uani 1 1 d . . .
H1 H 0.5094 0.2829 -0.0222 0.015 Uiso 1 1 calc R . .
C1 C 0.4382(3) 0.3774(3) 0.1542(3) 0.0164(7) Uani 1 1 d U . .
C2 C 0.5182(3) 0.4061(3) 0.1731(3) 0.0179(7) Uani 1 1 d U . .
H2 H 0.5524 0.4401 0.2177 0.021 Uiso 1 1 calc R . .
C3 C 0.5379(3) 0.3751(3) 0.1141(3) 0.0184(7) Uani 1 1 d U . .
C4 C 0.3646(3) 0.1152(3) 0.0224(3) 0.0153(7) Uani 1 1 d U . .
C5 C 0.4414(3) 0.0850(3) 0.0329(3) 0.0162(7) Uani 1 1 d U . .
H5 H 0.4615 0.0358 0.0491 0.019 Uiso 1 1 calc R . .
C6 C 0.4821(3) 0.1416(3) 0.0147(3) 0.0155(7) Uani 1 1 d U . .
C7 C 0.2439(3) 0.3289(3) -0.1977(3) 0.0179(7) Uani 1 1 d U . .
C8 C 0.2925(3) 0.3478(3) -0.2373(3) 0.0184(7) Uani 1 1 d U . .
H8 H 0.2709 0.3640 -0.2951 0.022 Uiso 1 1 calc R . .
C9 C 0.3784(3) 0.3381(3) -0.1753(3) 0.0184(7) Uani 1 1 d U . .
C10 C 0.3925(3) 0.3892(3) 0.2038(3) 0.0165(6) Uani 1 1 d U . .
C11 C 0.3303(3) 0.3400(3) 0.1996(3) 0.0178(7) Uani 1 1 d U . .
H11 H 0.3138 0.2991 0.1614 0.021 Uiso 1 1 calc R . .
C12 C 0.2924(3) 0.3500(3) 0.2506(3) 0.0187(7) Uani 1 1 d U . .
H12 H 0.2494 0.3166 0.2467 0.022 Uiso 1 1 calc R . .
C13 C 0.3177(3) 0.4094(3) 0.3075(3) 0.0200(8) Uani 1 1 d U . .
H13 H 0.2926 0.4164 0.3433 0.024 Uiso 1 1 calc R . .
C14 C 0.3792(3) 0.4582(3) 0.3118(3) 0.0203(7) Uani 1 1 d U . .
H14 H 0.3963 0.4989 0.3506 0.024 Uiso 1 1 calc R . .
C15 C 0.4164(3) 0.4484(3) 0.2602(3) 0.0191(7) Uani 1 1 d U . .
H15 H 0.4585 0.4825 0.2636 0.023 Uiso 1 1 calc R . .
C16 C 0.6159(3) 0.3893(3) 0.1067(3) 0.0220(7) Uani 1 1 d U . .
C17 C 0.6435(4) 0.4620(3) 0.1131(4) 0.0276(8) Uani 1 1 d U . .
H17 H 0.6115 0.5006 0.1202 0.033 Uiso 1 1 calc R . .
C18 C 0.7171(4) 0.4786(4) 0.1091(4) 0.0313(8) Uani 1 1 d U . .
H18 H 0.7353 0.5285 0.1132 0.038 Uiso 1 1 calc R . .
C19 C 0.7644(4) 0.4228(3) 0.0992(4) 0.0310(8) Uani 1 1 d U . .
H19 H 0.8142 0.4344 0.0949 0.037 Uiso 1 1 calc R . .
C20 C 0.7396(4) 0.3508(3) 0.0955(4) 0.0278(8) Uani 1 1 d U . .
H20 H 0.7732 0.3125 0.0903 0.033 Uiso 1 1 calc R . .
C21 C 0.6650(3) 0.3330(3) 0.0993(3) 0.0239(8) Uani 1 1 d U . .
H21 H 0.6481 0.2829 0.0969 0.029 Uiso 1 1 calc R . .
C22 C 0.2952(3) 0.0757(3) 0.0290(3) 0.0183(7) Uani 1 1 d U . .
C23 C 0.2119(3) 0.0704(3) -0.0413(3) 0.0207(8) Uani 1 1 d U . .
H23 H 0.1987 0.0933 -0.0945 0.025 Uiso 1 1 calc R . .
C24 C 0.1480(4) 0.0321(3) -0.0346(4) 0.0235(8) Uani 1 1 d U . .
H24 H 0.0911 0.0300 -0.0827 0.028 Uiso 1 1 calc R . .
C25 C 0.1664(4) -0.0028(3) 0.0411(4) 0.0246(8) Uani 1 1 d U . .
H25 H 0.1226 -0.0291 0.0456 0.030 Uiso 1 1 calc R . .
C26 C 0.2506(4) 0.0010(3) 0.1116(4) 0.0243(8) Uani 1 1 d U . .
H26 H 0.2640 -0.0230 0.1642 0.029 Uiso 1 1 calc R . .
C27 C 0.3142(4) 0.0393(3) 0.1051(4) 0.0218(8) Uani 1 1 d U . .
H27 H 0.3712 0.0408 0.1530 0.026 Uiso 1 1 calc R . .
C28 C 0.5639(3) 0.1414(3) 0.0116(3) 0.0196(7) Uani 1 1 d U . .
C29 C 0.6420(3) 0.1266(3) 0.0856(4) 0.0245(8) Uani 1 1 d U . .
H29 H 0.6433 0.1166 0.1385 0.029 Uiso 1 1 calc R . .
C30 C 0.7179(4) 0.1263(3) 0.0822(4) 0.0283(8) Uani 1 1 d U . .
H30 H 0.7711 0.1163 0.1332 0.034 Uiso 1 1 calc R . .
C31 C 0.7172(4) 0.1404(3) 0.0060(4) 0.0283(8) Uani 1 1 d U . .
H31 H 0.7697 0.1404 0.0043 0.034 Uiso 1 1 calc R . .
C32 C 0.6393(3) 0.1546(3) -0.0684(4) 0.0257(8) Uani 1 1 d U . .
H32 H 0.6382 0.1636 -0.1215 0.031 Uiso 1 1 calc R . .
C33 C 0.5627(3) 0.1558(3) -0.0653(4) 0.0221(7) Uani 1 1 d U . .
H33 H 0.5095 0.1665 -0.1160 0.026 Uiso 1 1 calc R . .
C34 C 0.1490(3) 0.3254(3) -0.2370(3) 0.0225(7) Uani 1 1 d U . .
C35 C 0.0974(4) 0.3764(3) -0.3010(3) 0.0281(9) Uani 1 1 d U . .
H35 H 0.1231 0.4142 -0.3178 0.034 Uiso 1 1 calc R . .
C36 C 0.0080(4) 0.3709(4) -0.3396(4) 0.0325(9) Uani 1 1 d U . .
H36 H -0.0275 0.4053 -0.3831 0.039 Uiso 1 1 calc R . .
C37 C -0.0302(4) 0.3162(4) -0.3157(4) 0.0330(9) Uani 1 1 d U . .
H37 H -0.0914 0.3134 -0.3425 0.040 Uiso 1 1 calc R . .
C38 C 0.0205(4) 0.2658(4) -0.2532(4) 0.0298(9) Uani 1 1 d U . .
H38 H -0.0058 0.2281 -0.2369 0.036 Uiso 1 1 calc R . .
C39 C 0.1095(3) 0.2700(3) -0.2140(3) 0.0248(8) Uani 1 1 d U . .
H39 H 0.1442 0.2349 -0.1710 0.030 Uiso 1 1 calc R . .
C40 C 0.4568(3) 0.3486(3) -0.1824(3) 0.0208(7) Uani 1 1 d U . .
C41 C 0.5266(4) 0.3898(3) -0.1233(4) 0.0249(8) Uani 1 1 d U . .
H41 H 0.5248 0.4118 -0.0759 0.030 Uiso 1 1 calc R . .
C42 C 0.5987(4) 0.3995(3) -0.1318(4) 0.0288(8) Uani 1 1 d U . .
H42 H 0.6452 0.4292 -0.0916 0.035 Uiso 1 1 calc R . .
C43 C 0.6030(4) 0.3655(3) -0.1998(4) 0.0294(8) Uani 1 1 d U . .
H43 H 0.6533 0.3705 -0.2051 0.035 Uiso 1 1 calc R . .
C44 C 0.5347(4) 0.3249(3) -0.2585(4) 0.0271(8) Uani 1 1 d U . .
H44 H 0.5373 0.3019 -0.3051 0.033 Uiso 1 1 calc R . .
C45 C 0.4611(4) 0.3167(3) -0.2511(4) 0.0242(8) Uani 1 1 d U . .
H45 H 0.4133 0.2891 -0.2932 0.029 Uiso 1 1 calc R . .
C46 C 0.1434(3) 0.3080(3) 0.0086(3) 0.0148(10) Uani 1 1 d . . .
C47 C 0.0352(4) 0.2639(4) 0.0445(4) 0.0316(11) Uani 1 1 d U . .
H47A H 0.0223 0.2844 0.0885 0.038 Uiso 1 1 calc R . .
H47B H 0.0762 0.2224 0.0713 0.038 Uiso 1 1 calc R . .
C48 C -0.0469(4) 0.2356(4) -0.0308(4) 0.0435(10) Uani 1 1 d U . .
C49 C -0.0438(5) 0.1852(5) -0.0871(4) 0.0530(11) Uani 1 1 d U . .
H49 H 0.0103 0.1672 -0.0776 0.064 Uiso 1 1 calc R . .
C50 C -0.1200(5) 0.1609(5) -0.1577(5) 0.0641(13) Uani 1 1 d U . .
H50 H -0.1196 0.1259 -0.1972 0.077 Uiso 1 1 calc R . .
C51 C -0.1979(5) 0.1904(5) -0.1683(5) 0.0663(13) Uani 1 1 d U . .
H51 H -0.2502 0.1759 -0.2180 0.080 Uiso 1 1 calc R . .
C52 C -0.2032(5) 0.2373(5) -0.1130(5) 0.0625(13) Uani 1 1 d U . .
H52 H -0.2574 0.2544 -0.1217 0.075 Uiso 1 1 calc R . .
C53 C -0.1267(4) 0.2597(5) -0.0432(5) 0.0516(11) Uani 1 1 d U . .
H53 H -0.1282 0.2924 -0.0022 0.062 Uiso 1 1 calc R . .
C54 C 0.0330(3) 0.3943(3) -0.0021(3) 0.0213(9) Uani 1 1 d U . .
H54A H -0.0302 0.3875 -0.0386 0.026 Uiso 1 1 calc R . .
H54B H 0.0534 0.4237 -0.0354 0.026 Uiso 1 1 calc R . .
C55 C 0.0516(3) 0.4363(3) 0.0789(3) 0.0230(7) Uani 1 1 d U . .
C56 C -0.0070(4) 0.4382(3) 0.1084(4) 0.0258(8) Uani 1 1 d U . .
H56 H -0.0598 0.4118 0.0777 0.031 Uiso 1 1 calc R . .
C57 C 0.0093(4) 0.4777(3) 0.1820(4) 0.0288(8) Uani 1 1 d U . .
H57 H -0.0315 0.4779 0.2018 0.035 Uiso 1 1 calc R . .
C58 C 0.0856(4) 0.5165(3) 0.2257(4) 0.0305(8) Uani 1 1 d U . .
H58 H 0.0973 0.5442 0.2756 0.037 Uiso 1 1 calc R . .
C59 C 0.1454(4) 0.5157(3) 0.1977(4) 0.0299(8) Uani 1 1 d U . .
H59 H 0.1977 0.5427 0.2284 0.036 Uiso 1 1 calc R . .
C60 C 0.1291(4) 0.4755(3) 0.1249(4) 0.0262(8) Uani 1 1 d U . .
H60 H 0.1707 0.4745 0.1063 0.031 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 N3 2.024(4) . ?
Cu1 N5 2.058(4) . ?
Cu1 N1 2.235(4) . ?
Cu1 S2 2.3122(14) . ?
Cu1 S1 2.3354(14) . ?
S1 C46 1.721(5) . ?
S2 C46 1.713(5) . ?
N1 C1 1.344(6) . ?
N1 N2 1.380(5) . ?
N2 C3 1.365(6) . ?
N2 B1 1.547(7) . ?
N3 C4 1.360(6) . ?
N3 N4 1.375(5) . ?
N4 C6 1.360(6) . ?
N4 B1 1.563(7) . ?
N5 C7 1.345(6) . ?
N5 N6 1.366(5) . ?
N6 C9 1.365(6) . ?
N6 B1 1.536(6) . ?
N7 C46 1.321(6) . ?
N7 C54 1.470(6) . ?
N7 C47 1.473(7) . ?
B1 H1 1.0000 . ?
C1 C2 1.391(7) . ?
C1 C10 1.484(7) . ?
C2 C3 1.380(7) . ?
C2 H2 0.9500 . ?
C3 C16 1.482(7) . ?
C4 C5 1.397(7) . ?
C4 C22 1.480(7) . ?
C5 C6 1.383(7) . ?
C5 H5 0.9500 . ?
C6 C28 1.485(7) . ?
C7 C8 1.403(7) . ?
C7 C34 1.476(7) . ?
C8 C9 1.384(7) . ?
C8 H8 0.9500 . ?
C9 C40 1.476(7) . ?
C10 C15 1.384(7) . ?
C10 C11 1.394(7) . ?
C11 C12 1.386(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.388(8) . ?
C16 C21 1.390(8) . ?
C17 C18 1.379(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.366(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.390(7) . ?
C22 C23 1.392(7) . ?
C23 C24 1.387(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.383(8) . ?
C28 C29 1.388(7) . ?
C29 C30 1.381(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.398(8) . ?
C34 C39 1.399(8) . ?
C35 C36 1.390(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.383(8) . ?
C40 C45 1.388(8) . ?
C41 C42 1.375(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.362(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(8) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C47 C48 1.502(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.376(11) . ?
C48 C53 1.396(11) . ?
C49 C50 1.388(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.409(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.338(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(10) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.516(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.382(8) . ?
C55 C60 1.399(8) . ?
C56 C57 1.392(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?

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 Cu1 N5 87.87(16) . . ?
N3 Cu1 N1 86.75(15) . . ?
N5 Cu1 N1 94.21(15) . . ?
N3 Cu1 S2 99.22(12) . . ?
N5 Cu1 S2 142.01(12) . . ?
N1 Cu1 S2 123.28(11) . . ?
N3 Cu1 S1 175.18(12) . . ?
N5 Cu1 S1 95.71(12) . . ?
N1 Cu1 S1 96.19(12) . . ?
S2 Cu1 S1 75.97(5) . . ?
C46 S1 Cu1 85.15(17) . . ?
C46 S2 Cu1 86.07(17) . . ?
C1 N1 N2 106.2(4) . . ?
C1 N1 Cu1 140.3(3) . . ?
N2 N1 Cu1 112.2(3) . . ?
C3 N2 N1 109.8(4) . . ?
C3 N2 B1 130.4(4) . . ?
N1 N2 B1 119.7(4) . . ?
C4 N3 N4 106.3(4) . . ?
C4 N3 Cu1 138.4(3) . . ?
N4 N3 Cu1 114.5(3) . . ?
C6 N4 N3 109.7(4) . . ?
C6 N4 B1 127.7(4) . . ?
N3 N4 B1 122.0(4) . . ?
C7 N5 N6 107.4(4) . . ?
C7 N5 Cu1 136.3(3) . . ?
N6 N5 Cu1 116.2(3) . . ?
C9 N6 N5 109.7(4) . . ?
C9 N6 B1 129.9(4) . . ?
N5 N6 B1 119.3(4) . . ?
C46 N7 C54 122.0(4) . . ?
C46 N7 C47 122.0(5) . . ?
C54 N7 C47 116.0(4) . . ?
N6 B1 N2 111.1(4) . . ?
N6 B1 N4 108.6(4) . . ?
N2 B1 N4 108.0(4) . . ?
N6 B1 H1 109.7 . . ?
N2 B1 H1 109.7 . . ?
N4 B1 H1 109.7 . . ?
N1 C1 C2 110.4(4) . . ?
N1 C1 C10 122.6(4) . . ?
C2 C1 C10 126.9(5) . . ?
C3 C2 C1 106.3(4) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
N2 C3 C2 107.4(4) . . ?
N2 C3 C16 125.7(5) . . ?
C2 C3 C16 126.9(5) . . ?
N3 C4 C5 109.9(4) . . ?
N3 C4 C22 123.1(4) . . ?
C5 C4 C22 126.9(4) . . ?
C6 C5 C4 105.7(4) . . ?
C6 C5 H5 127.1 . . ?
C4 C5 H5 127.1 . . ?
N4 C6 C5 108.3(4) . . ?
N4 C6 C28 121.6(4) . . ?
C5 C6 C28 130.1(5) . . ?
N5 C7 C8 109.2(4) . . ?
N5 C7 C34 122.5(5) . . ?
C8 C7 C34 128.2(5) . . ?
C9 C8 C7 106.2(4) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
N6 C9 C8 107.4(4) . . ?
N6 C9 C40 123.3(4) . . ?
C8 C9 C40 129.3(5) . . ?
C15 C10 C11 118.9(5) . . ?
C15 C10 C1 118.8(5) . . ?
C11 C10 C1 122.1(5) . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120.3(5) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C21 119.2(5) . . ?
C17 C16 C3 117.8(5) . . ?
C21 C16 C3 122.8(5) . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.1(6) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.4(5) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C27 C22 C23 118.7(5) . . ?
C27 C22 C4 119.8(5) . . ?
C23 C22 C4 121.4(5) . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.0(5) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C22 120.4(5) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C33 C28 C29 119.5(5) . . ?
C33 C28 C6 120.1(5) . . ?
C29 C28 C6 120.4(5) . . ?
C30 C29 C28 120.1(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.5(5) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.1(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 120.1(5) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C39 119.3(5) . . ?
C35 C34 C7 119.7(5) . . ?
C39 C34 C7 121.0(5) . . ?
C36 C35 C34 119.0(6) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C37 C36 C35 121.1(6) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C36 120.0(6) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.1(6) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 120.5(5) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C41 C40 C45 118.3(5) . . ?
C41 C40 C9 122.5(5) . . ?
C45 C40 C9 119.3(5) . . ?
C42 C41 C40 121.4(6) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 119.7(6) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 119.5(6) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 120.7(6) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C40 C45 C44 120.4(5) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
N7 C46 S2 123.1(4) . . ?
N7 C46 S1 124.1(4) . . ?
S2 C46 S1 112.8(3) . . ?
N7 C47 C48 111.4(5) . . ?
N7 C47 H47A 109.3 . . ?
C48 C47 H47A 109.3 . . ?
N7 C47 H47B 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C49 C48 C53 119.8(7) . . ?
C49 C48 C47 120.3(7) . . ?
C53 C48 C47 119.9(7) . . ?
C48 C49 C50 119.8(8) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C49 C50 C51 117.2(9) . . ?
C49 C50 H50 121.4 . . ?
C51 C50 H50 121.4 . . ?
C52 C51 C50 124.4(8) . . ?
C52 C51 H51 117.8 . . ?
C50 C51 H51 117.8 . . ?
C51 C52 C53 117.0(9) . . ?
C51 C52 H52 121.5 . . ?
C53 C52 H52 121.5 . . ?
C52 C53 C48 121.7(9) . . ?
C52 C53 H53 119.2 . . ?
C48 C53 H53 119.1 . . ?
N7 C54 C55 112.2(4) . . ?
N7 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
N7 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C60 118.4(5) . . ?
C56 C55 C54 121.6(5) . . ?
C60 C55 C54 120.0(5) . . ?
C55 C56 C57 121.8(6) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C58 C57 C56 118.6(6) . . ?
C58 C57 H57 120.7 . . ?
C56 C57 H57 120.7 . . ?
C57 C58 C59 120.8(6) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C60 120.1(6) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C55 120.2(5) . . ?
C59 C60 H60 119.9 . . ?
C55 C60 H60 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.562
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.282
####################################################################### 
# 
# 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/. 
# 
# 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_ws3_0m
_database_code_depnum_ccdc_archive 'CCDC 940587'
_audit_update_record             
;
2014-11-17 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H42 B Cu N7 S2'
_chemical_formula_sum            'C50 H42 B Cu N7 S2'
_chemical_formula_weight         879.38

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P2(1)/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                   13.9204(14)
_cell_length_b                   25.042(3)
_cell_length_c                   12.6285(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.523(2)
_cell_angle_gamma                90.00
_cell_volume                     4297.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4889
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      25.18

_exptl_crystal_description       PLATE
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1828
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7368
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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_reflns_number            25061
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.53
_reflns_number_total             8000
_reflns_number_gt                6214
_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. 
 Simu and Delu restraints where applied to the carbon atoms to give a better average 
 set of thermal parameters. 
;

_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)+(0.1112P)²+2.1647P] 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         8000
_refine_ls_number_parameters     550
_refine_ls_number_restraints     416
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.028
_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 0.23545(3) 0.628202(15) 0.82183(3) 0.01152(15) Uani 1 1 d . . .
S1 S 0.30803(6) 0.63136(3) 1.00540(7) 0.0180(2) Uani 1 1 d . . .
S2 S 0.39343(6) 0.66140(4) 0.82633(7) 0.0176(2) Uani 1 1 d . . .
N1 N 0.15685(19) 0.70413(10) 0.7642(2) 0.0109(6) Uani 1 1 d . . .
N2 N 0.08112(19) 0.69599(11) 0.6773(2) 0.0109(6) Uani 1 1 d . . .
N3 N 0.21414(19) 0.59505(11) 0.6718(2) 0.0139(6) Uani 1 1 d . . .
N4 N 0.12954(19) 0.60886(11) 0.6007(2) 0.0125(6) Uani 1 1 d . . .
N5 N 0.10132(19) 0.59664(10) 0.8266(2) 0.0117(6) Uani 1 1 d . . .
N6 N 0.02636(19) 0.60758(11) 0.7391(2) 0.0112(6) Uani 1 1 d . . .
N7 N 0.4776(2) 0.68410(13) 1.0315(2) 0.0227(7) Uani 1 1 d . . .
C1 C 0.0540(2) 0.74310(13) 0.6256(3) 0.0122(5) Uani 1 1 d U . .
C2 C 0.1147(2) 0.78222(13) 0.6795(3) 0.0137(6) Uani 1 1 d U . .
H2 H 0.1145 0.8183 0.6617 0.016 Uiso 1 1 calc R . .
C3 C 0.1767(2) 0.75667(13) 0.7666(3) 0.0129(5) Uani 1 1 d U . .
C4 C 0.1229(2) 0.58154(13) 0.5068(3) 0.0135(5) Uani 1 1 d U . .
C5 C 0.2060(2) 0.54987(13) 0.5177(3) 0.0145(6) Uani 1 1 d U . .
H5 H 0.2222 0.5272 0.4660 0.017 Uiso 1 1 calc R . .
C6 C 0.2604(2) 0.55924(13) 0.6229(3) 0.0133(5) Uani 1 1 d U . .
C7 C -0.0605(2) 0.59165(13) 0.7614(3) 0.0146(6) Uani 1 1 d U . .
C8 C -0.0406(2) 0.57000(13) 0.8649(3) 0.0154(6) Uani 1 1 d U . .
H8 H -0.0858 0.5561 0.9020 0.018 Uiso 1 1 calc R . .
C9 C 0.0608(2) 0.57341(12) 0.9017(3) 0.0132(5) Uani 1 1 d U . .
C10 C -0.1580(2) 0.59759(13) 0.6878(3) 0.0174(5) Uani 1 1 d U . .
C11 C -0.2368(2) 0.61319(14) 0.7325(3) 0.0208(6) Uani 1 1 d U . .
H11 H -0.2260 0.6208 0.8063 0.025 Uiso 1 1 calc R . .
C12 C -0.3309(3) 0.61752(15) 0.6685(3) 0.0258(6) Uani 1 1 d U . .
H12 H -0.3829 0.6277 0.6995 0.031 Uiso 1 1 calc R . .
C13 C -0.3475(3) 0.60666(15) 0.5586(3) 0.0272(6) Uani 1 1 d U . .
H13 H -0.4103 0.6102 0.5153 0.033 Uiso 1 1 calc R . .
C14 C -0.2708(3) 0.59068(14) 0.5136(3) 0.0244(6) Uani 1 1 d U . .
H14 H -0.2822 0.5831 0.4398 0.029 Uiso 1 1 calc R . .
C15 C -0.1759(2) 0.58572(13) 0.5773(3) 0.0194(6) Uani 1 1 d U . .
H15 H -0.1247 0.5745 0.5462 0.023 Uiso 1 1 calc R . .
C16 C -0.0276(2) 0.74877(13) 0.5310(3) 0.0136(5) Uani 1 1 d U . .
C17 C -0.0127(3) 0.77683(13) 0.4401(3) 0.0156(6) Uani 1 1 d U . .
H17 H 0.0484 0.7920 0.4408 0.019 Uiso 1 1 calc R . .
C18 C -0.0881(2) 0.78229(13) 0.3493(3) 0.0170(6) Uani 1 1 d U . .
H18 H -0.0769 0.8004 0.2888 0.020 Uiso 1 1 calc R . .
C19 C -0.1805(3) 0.76090(14) 0.3480(3) 0.0183(6) Uani 1 1 d U . .
H19 H -0.2312 0.7647 0.2871 0.022 Uiso 1 1 calc R . .
C20 C -0.1961(3) 0.73396(14) 0.4381(3) 0.0182(6) Uani 1 1 d U . .
H20 H -0.2578 0.7196 0.4376 0.022 Uiso 1 1 calc R . .
C21 C -0.1215(2) 0.72800(13) 0.5289(3) 0.0153(6) Uani 1 1 d U . .
H21 H -0.1336 0.7101 0.5893 0.018 Uiso 1 1 calc R . .
C22 C 0.0381(2) 0.58503(13) 0.4138(3) 0.0146(5) Uani 1 1 d U . .
C23 C -0.0103(2) 0.53829(14) 0.3728(3) 0.0168(6) Uani 1 1 d U . .
H23 H 0.0110 0.5057 0.4047 0.020 Uiso 1 1 calc R . .
C24 C -0.0899(3) 0.53979(15) 0.2851(3) 0.0207(6) Uani 1 1 d U . .
H24 H -0.1220 0.5084 0.2586 0.025 Uiso 1 1 calc R . .
C25 C -0.1213(3) 0.58852(15) 0.2373(3) 0.0223(6) Uani 1 1 d U . .
H25 H -0.1752 0.5899 0.1792 0.027 Uiso 1 1 calc R . .
C26 C -0.0722(3) 0.63501(15) 0.2761(3) 0.0208(6) Uani 1 1 d U . .
H26 H -0.0923 0.6674 0.2427 0.025 Uiso 1 1 calc R . .
C27 C 0.0067(3) 0.63349(14) 0.3646(3) 0.0170(6) Uani 1 1 d U . .
H27 H 0.0387 0.6649 0.3910 0.020 Uiso 1 1 calc R . .
C28 C 0.1206(2) 0.55367(13) 1.0050(3) 0.0140(5) Uani 1 1 d U . .
C29 C 0.1968(2) 0.51745(13) 1.0062(3) 0.0151(6) Uani 1 1 d U . .
H29 H 0.2089 0.5048 0.9411 0.018 Uiso 1 1 calc R . .
C30 C 0.2549(3) 0.50018(14) 1.1037(3) 0.0175(6) Uani 1 1 d U . .
H30 H 0.3053 0.4758 1.1040 0.021 Uiso 1 1 calc R . .
C31 C 0.2375(3) 0.51929(14) 1.2001(3) 0.0195(6) Uani 1 1 d U . .
H31 H 0.2774 0.5085 1.2655 0.023 Uiso 1 1 calc R . .
C32 C 0.1609(3) 0.55448(14) 1.2001(3) 0.0191(6) Uani 1 1 d U . .
H32 H 0.1491 0.5670 1.2654 0.023 Uiso 1 1 calc R . .
C33 C 0.1017(2) 0.57120(13) 1.1029(3) 0.0161(6) Uani 1 1 d U . .
H33 H 0.0493 0.5942 1.1032 0.019 Uiso 1 1 calc R . .
C34 C 0.2490(2) 0.78248(13) 0.8542(3) 0.0148(5) Uani 1 1 d U . .
C35 C 0.2566(2) 0.76853(14) 0.9618(3) 0.0173(6) Uani 1 1 d U . .
H35 H 0.2188 0.7406 0.9793 0.021 Uiso 1 1 calc R . .
C36 C 0.3197(3) 0.79581(15) 1.0435(3) 0.0220(6) Uani 1 1 d U . .
H36 H 0.3235 0.7864 1.1155 0.026 Uiso 1 1 calc R . .
C37 C 0.3774(3) 0.83712(15) 1.0191(3) 0.0237(6) Uani 1 1 d U . .
H37 H 0.4207 0.8549 1.0742 0.028 Uiso 1 1 calc R . .
C38 C 0.3699(3) 0.85158(15) 0.9119(3) 0.0229(6) Uani 1 1 d U . .
H38 H 0.4085 0.8792 0.8947 0.027 Uiso 1 1 calc R . .
C39 C 0.3053(2) 0.82508(14) 0.8300(3) 0.0186(6) Uani 1 1 d U . .
H39 H 0.2994 0.8357 0.7583 0.022 Uiso 1 1 calc R . .
C40 C 0.3498(2) 0.53102(14) 0.6796(3) 0.0164(5) Uani 1 1 d U . .
C41 C 0.3622(3) 0.51635(14) 0.7878(3) 0.0206(6) Uani 1 1 d U . .
H41 H 0.3171 0.5277 0.8276 0.025 Uiso 1 1 calc R . .
C42 C 0.4413(3) 0.48491(15) 0.8367(3) 0.0249(6) Uani 1 1 d U . .
H42 H 0.4483 0.4748 0.9088 0.030 Uiso 1 1 calc R . .
C43 C 0.5098(3) 0.46857(15) 0.7792(3) 0.0250(6) Uani 1 1 d U . .
H43 H 0.5623 0.4471 0.8119 0.030 Uiso 1 1 calc R . .
C44 C 0.4996(3) 0.48438(15) 0.6731(3) 0.0239(6) Uani 1 1 d U . .
H44 H 0.5467 0.4743 0.6348 0.029 Uiso 1 1 calc R . .
C45 C 0.4202(3) 0.51513(14) 0.6225(3) 0.0203(6) Uani 1 1 d U . .
H45 H 0.4139 0.5252 0.5505 0.024 Uiso 1 1 calc R . .
C46 C 0.4040(2) 0.66151(14) 0.9636(3) 0.0163(7) Uani 1 1 d . . .
C47 C 0.5579(3) 0.7132(2) 0.9974(3) 0.0390(9) Uani 1 1 d U . .
H47A H 0.5337 0.7454 0.9578 0.047 Uiso 1 1 calc R . .
H47B H 0.5898 0.6909 0.9524 0.047 Uiso 1 1 calc R . .
C48 C 0.6271(3) 0.7263(2) 1.1037(3) 0.0439(8) Uani 1 1 d U . .
H48A H 0.6773 0.6990 1.1222 0.053 Uiso 1 1 calc R . .
H48B H 0.6589 0.7604 1.0991 0.053 Uiso 1 1 calc R . .
C49 C 0.5659(3) 0.7284(2) 1.1861(4) 0.0436(8) Uani 1 1 d U . .
H49A H 0.5367 0.7634 1.1878 0.052 Uiso 1 1 calc R . .
H49B H 0.6049 0.7202 1.2576 0.052 Uiso 1 1 calc R . .
C50 C 0.4865(3) 0.6861(2) 1.1498(3) 0.0363(9) Uani 1 1 d U . .
H50A H 0.5068 0.6518 1.1830 0.044 Uiso 1 1 calc R . .
H50B H 0.4249 0.6965 1.1678 0.044 Uiso 1 1 calc R . .
B1 B 0.0479(3) 0.63906(14) 0.6416(3) 0.0120(7) Uani 1 1 d . . .
H1 H -0.0117 0.6406 0.5837 0.014 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 N3 2.030(3) . ?
Cu1 N5 2.040(3) . ?
Cu1 N1 2.235(3) . ?
Cu1 S1 2.3207(9) . ?
Cu1 S2 2.3401(9) . ?
S2 C46 1.707(3) . ?
S1 C46 1.714(4) . ?
N6 C7 1.360(4) . ?
N6 N5 1.373(3) . ?
N6 B1 1.545(5) . ?
N5 C9 1.336(4) . ?
N2 C1 1.362(4) . ?
N2 N1 1.362(3) . ?
N2 B1 1.536(4) . ?
N1 C3 1.344(4) . ?
N4 C4 1.354(4) . ?
N4 N3 1.362(4) . ?
N4 B1 1.544(5) . ?
N3 C6 1.331(4) . ?
N7 C46 1.313(4) . ?
N7 C50 1.473(5) . ?
N7 C47 1.474(5) . ?
C1 C2 1.374(5) . ?
C1 C16 1.466(4) . ?
C2 C3 1.397(4) . ?
C2 H2 0.9300 . ?
C3 C34 1.473(4) . ?
C4 C5 1.384(5) . ?
C4 C22 1.476(4) . ?
C5 C6 1.399(4) . ?
C5 H5 0.9300 . ?
C6 C40 1.475(4) . ?
C7 C8 1.386(5) . ?
C7 C10 1.477(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9300 . ?
C9 C28 1.472(4) . ?
C10 C11 1.394(5) . ?
C10 C15 1.395(5) . ?
C11 C12 1.387(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.398(5) . ?
C16 C21 1.402(5) . ?
C17 C18 1.383(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.390(5) . ?
C22 C23 1.393(5) . ?
C23 C24 1.386(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.389(5) . ?
C28 C29 1.394(5) . ?
C29 C30 1.388(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.378(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.387(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.386(5) . ?
C34 C39 1.396(5) . ?
C35 C36 1.382(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.385(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.384(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.384(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.389(5) . ?
C40 C45 1.394(5) . ?
C41 C42 1.385(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.380(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.384(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C47 C48 1.508(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.482(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.528(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
B1 H1 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
N3 Cu1 N5 85.39(11) . . ?
N3 Cu1 N1 94.71(10) . . ?
N5 Cu1 N1 87.28(10) . . ?
N3 Cu1 S1 152.86(8) . . ?
N5 Cu1 S1 100.76(8) . . ?
N1 Cu1 S1 111.87(7) . . ?
N3 Cu1 S2 96.57(8) . . ?
N5 Cu1 S2 176.39(8) . . ?
N1 Cu1 S2 95.56(7) . . ?
S2 Cu1 S1 76.13(3) . . ?
C46 S2 Cu1 84.18(12) . . ?
C46 S1 Cu1 84.64(12) . . ?
C7 N6 N5 109.2(3) . . ?
C7 N6 B1 130.6(3) . . ?
N5 N6 B1 119.9(2) . . ?
C9 N5 N6 107.1(3) . . ?
C9 N5 Cu1 135.9(2) . . ?
N6 N5 Cu1 116.1(2) . . ?
C1 N2 N1 110.0(2) . . ?
C1 N2 B1 128.9(3) . . ?
N1 N2 B1 120.4(2) . . ?
C3 N1 N2 106.5(2) . . ?
C3 N1 Cu1 137.9(2) . . ?
N2 N1 Cu1 111.94(18) . . ?
C4 N4 N3 109.5(3) . . ?
C4 N4 B1 128.7(3) . . ?
N3 N4 B1 119.8(3) . . ?
C6 N3 N4 107.5(3) . . ?
C6 N3 Cu1 136.1(2) . . ?
N4 N3 Cu1 116.3(2) . . ?
C46 N7 C50 124.0(3) . . ?
C46 N7 C47 123.8(3) . . ?
C50 N7 C47 112.1(3) . . ?
N6 C7 C8 107.8(3) . . ?
N6 C7 C10 125.2(3) . . ?
C8 C7 C10 127.0(3) . . ?
C7 C8 C9 105.8(3) . . ?
C7 C8 H8 127.1 . . ?
C9 C8 H8 127.1 . . ?
N5 C9 C8 110.1(3) . . ?
N5 C9 C28 122.1(3) . . ?
C8 C9 C28 127.8(3) . . ?
N2 C1 C2 107.6(3) . . ?
N2 C1 C16 124.1(3) . . ?
C2 C1 C16 128.3(3) . . ?
C1 C2 C3 105.8(3) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 H2 127.1 . . ?
N1 C3 C2 110.0(3) . . ?
N1 C3 C34 123.4(3) . . ?
C2 C3 C34 126.5(3) . . ?
N4 C4 C5 107.8(3) . . ?
N4 C4 C22 123.8(3) . . ?
C5 C4 C22 128.3(3) . . ?
C4 C5 C6 105.5(3) . . ?
C4 C5 H5 127.3 . . ?
C6 C5 H5 127.3 . . ?
N3 C6 C5 109.7(3) . . ?
N3 C6 C40 122.7(3) . . ?
C5 C6 C40 127.3(3) . . ?
C11 C10 C15 118.7(3) . . ?
C11 C10 C7 118.0(3) . . ?
C15 C10 C7 123.3(3) . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C17 C16 C21 118.3(3) . . ?
C17 C16 C1 119.4(3) . . ?
C21 C16 C1 122.2(3) . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C27 C22 C23 119.2(3) . . ?
C27 C22 C4 121.8(3) . . ?
C23 C22 C4 119.0(3) . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 120.1(3) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C33 C28 C29 119.1(3) . . ?
C33 C28 C9 120.2(3) . . ?
C29 C28 C9 120.7(3) . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.1(3) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C39 118.7(3) . . ?
C35 C34 C3 121.3(3) . . ?
C39 C34 C3 119.7(3) . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.3(3) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 120.3(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C34 120.5(3) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C41 C40 C45 118.7(3) . . ?
C41 C40 C6 121.1(3) . . ?
C45 C40 C6 120.0(3) . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 120.8(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 120.1(4) . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
N7 C46 S2 123.1(3) . . ?
N7 C46 S1 122.6(3) . . ?
S1 C46 S2 114.27(19) . . ?
N7 C47 C48 103.1(3) . . ?
N7 C47 H47A 111.2 . . ?
C48 C47 H47A 111.2 . . ?
N7 C47 H47B 111.2 . . ?
C48 C47 H47B 111.2 . . ?
H47A C47 H47B 109.1 . . ?
C49 C48 C47 106.2(4) . . ?
C49 C48 H48A 110.5 . . ?
C47 C48 H48A 110.5 . . ?
C49 C48 H48B 110.5 . . ?
C47 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
C48 C49 C50 104.7(4) . . ?
C48 C49 H49A 110.8 . . ?
C50 C49 H49A 110.8 . . ?
C48 C49 H49B 110.8 . . ?
C50 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
N7 C50 C49 102.9(3) . . ?
N7 C50 H50A 111.2 . . ?
C49 C50 H50A 111.2 . . ?
N7 C50 H50B 111.2 . . ?
C49 C50 H50B 111.2 . . ?
H50A C50 H50B 109.1 . . ?
N2 B1 N4 110.9(3) . . ?
N2 B1 N6 109.7(3) . . ?
N4 B1 N6 107.5(3) . . ?
N2 B1 H1 109.6 . . ?
N4 B1 H1 109.6 . . ?
N6 B1 H1 109.6 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.248
