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

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

data_8
_database_code_depnum_ccdc_archive 'CCDC 1407359'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_audit_creation_date             2015-04-04
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_formula_moiety         'C42 H48 Cu N4 Se2, B F4'
_chemical_formula_sum            'C42 H48 B Cu F4 N4 Se2'
_chemical_formula_weight         917.16
_chemical_oxdiff_formula         'C48 H56 N4 Se2 B F4 Cu'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
B 0.00963 0.00408 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
F 0.07537 0.05506 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cu -1.96878 0.60861 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Se -0.79210 1.18296 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_cell_length_a                   19.9268(8)
_cell_length_b                   8.3983(3)
_cell_length_c                   24.7922(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.413(4)
_cell_angle_gamma                90
_cell_volume                     4080.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3288
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.8864
_cell_measurement_theta_min      3.6223
_exptl_absorpt_coefficient_mu    3.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4928
_exptl_crystal_description       block
_exptl_crystal_F_000             1854.4430
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6844
_diffrn_reflns_theta_full        71.024054
_diffrn_reflns_theta_max         71.02
_diffrn_reflns_theta_min         3.63
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.979235
_diffrn_measured_fraction_theta_max 0.979241
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -56.00  -19.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  127.0000   22.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega   42.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   24.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  5 omega  -49.00  -11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   25.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
  6 omega  -49.00  -22.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega -101.00  -62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000 -143.0000  167.0000 39

#__ type_ start__ end____ width___ exp.time_
  8 omega  -50.00  -12.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000  150.0000 38

#__ type_ start__ end____ width___ exp.time_
  9 omega   -6.00   31.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   25.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega  -49.00  -17.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega  105.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105   38.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -25.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   56.00   83.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -38.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   68.00  131.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105 -143.0000  -42.0000 63

#__ type_ start__ end____ width___ exp.time_
 15 omega   45.00  141.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -75.0000   13.0000 96

#__ type_ start__ end____ width___ exp.time_
 16 omega  105.00  148.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  111.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
 17 omega   43.00   94.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105 -111.0000  -30.0000 51

#__ type_ start__ end____ width___ exp.time_
 18 omega   95.00  177.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105   77.0000  120.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0288229000
_diffrn_orient_matrix_UB_12      -0.0345120000
_diffrn_orient_matrix_UB_13      -0.0608585000
_diffrn_orient_matrix_UB_21      0.0374126000
_diffrn_orient_matrix_UB_22      0.1471029000
_diffrn_orient_matrix_UB_23      -0.0168684000
_diffrn_orient_matrix_UB_31      0.0628927000
_diffrn_orient_matrix_UB_32      -0.1035829000
_diffrn_orient_matrix_UB_33      -0.0034255000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -24
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                3481
_reflns_number_total             3868
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.377685
_refine_diff_density_min         -0.998930
_refine_diff_density_rms         0.093414
_refine_ls_d_res_high            0.815223
_refine_ls_d_res_low             12.191941
_refine_ls_goodness_of_fit_ref   1.052069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3868
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.043295
_refine_ls_R_factor_gt           0.039059
_refine_ls_restrained_S_all      1.052069
_refine_ls_shift/su_max          0.0049
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+1.5358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.106102
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_refinement_flags_posn
Se1 Se 0.224268(13) 0.47416(3) 0.042229(11) 0.03083(12) Uani 1.000000 .
Cu1 Cu 0.250000 0.250000 0.000000 0.03046(15) Uani 1.000000 S
N1 N 0.37096(10) 0.4940(3) 0.08470(9) 0.0282(5) Uani 1.000000 .
C1 C 0.30520(13) 0.5206(3) 0.08985(11) 0.0277(5) Uani 1.000000 .
N2 N 0.30795(10) 0.5957(3) 0.13841(8) 0.0283(4) Uani 1.000000 .
C5 C 0.21180(14) 0.5354(3) 0.18389(11) 0.0312(5) Uani 1.000000 .
C18 C 0.39694(13) 0.4923(3) -0.00808(11) 0.0308(5) Uani 1.000000 .
C14 C 0.41018(12) 0.2498(3) 0.04779(10) 0.0279(5) Uani 1.000000 .
C4 C 0.24879(12) 0.6479(3) 0.16014(10) 0.0281(5) Uani 1.000000 .
C16 C 0.43281(12) 0.2450(3) -0.04542(11) 0.0312(6) Uani 1.000000 .
C15 C 0.43013(11) 0.1698(3) 0.00420(10) 0.0292(5) Uani 1.000000 .
H15 H 0.44204(11) 0.0628(3) 0.00830(10) 0.0351(6) Uiso 1.000000 R
C3 C 0.37512(13) 0.6175(3) 0.16355(11) 0.0341(6) Uani 1.000000 .
H3 H 0.39023(13) 0.6672(3) 0.19707(11) 0.0410(7) Uiso 1.000000 R
C11 C 0.22884(15) 0.3602(3) 0.18594(12) 0.0393(6) Uani 1.000000 .
H11a H 0.2111(9) 0.3124(6) 0.1511(3) 0.0589(9) Uiso 1.000000 G
H11b H 0.27747(15) 0.3469(3) 0.1941(8) 0.0589(9) Uiso 1.000000 G
H11c H 0.2088(9) 0.3098(6) 0.2140(6) 0.0589(9) Uiso 1.000000 G
C21 C 0.45167(15) 0.1522(4) -0.09267(11) 0.0417(7) Uani 1.000000 .
H21a H 0.50042(15) 0.149(2) -0.0892(5) 0.0625(10) Uiso 1.000000 G
H21b H 0.4344(11) 0.0456(9) -0.0923(6) 0.0625(10) Uiso 1.000000 G
H21c H 0.4322(10) 0.2029(16) -0.12661(12) 0.0625(10) Uiso 1.000000 G
C13 C 0.39303(11) 0.4101(3) 0.04041(10) 0.0267(5) Uani 1.000000 .
C17 C 0.41737(13) 0.4050(3) -0.05032(10) 0.0329(6) Uani 1.000000 .
H17 H 0.42066(13) 0.4567(3) -0.08291(10) 0.0395(7) Uiso 1.000000 R
C2 C 0.41444(13) 0.5538(3) 0.13060(11) 0.0338(6) Uani 1.000000 .
H2 H 0.46187(13) 0.5501(3) 0.13716(11) 0.0406(7) Uiso 1.000000 R
C8 C 0.17574(13) 0.8568(3) 0.17830(10) 0.0341(6) Uani 1.000000 .
H8 H 0.16384(13) 0.9640(3) 0.17682(10) 0.0409(7) Uiso 1.000000 R
C9 C 0.23223(13) 0.8086(3) 0.15695(10) 0.0307(5) Uani 1.000000 .
C6 C 0.15538(13) 0.5900(4) 0.20467(11) 0.0347(6) Uani 1.000000 .
H6 H 0.12975(13) 0.5177(4) 0.22085(11) 0.0416(7) Uiso 1.000000 R
C20 C 0.40700(15) 0.1656(3) 0.10104(11) 0.0388(6) Uani 1.000000 .
H20a H 0.4038(11) 0.0528(4) 0.0948(2) 0.0581(9) Uiso 1.000000 G
H20b H 0.4475(5) 0.189(2) 0.1272(3) 0.0581(9) Uiso 1.000000 G
H20c H 0.3677(7) 0.202(2) 0.1150(5) 0.0581(9) Uiso 1.000000 G
C10 C 0.27450(16) 0.9270(4) 0.13153(13) 0.0424(7) Uani 1.000000 .
H10a H 0.3179(5) 0.941(2) 0.1552(5) 0.0636(10) Uiso 1.000000 G
H10b H 0.2814(10) 0.8880(14) 0.0966(4) 0.0636(10) Uiso 1.000000 G
H10c H 0.2510(6) 1.0273(9) 0.1267(9) 0.0636(10) Uiso 1.000000 G
C19 C 0.37986(15) 0.6656(3) -0.01456(12) 0.0411(6) Uani 1.000000 .
H19a H 0.3327(3) 0.6813(5) -0.0123(9) 0.0616(10) Uiso 1.000000 G
H19b H 0.4081(8) 0.7249(4) 0.0140(5) 0.0616(10) Uiso 1.000000 G
H19c H 0.3878(11) 0.7018(7) -0.0496(4) 0.0616(10) Uiso 1.000000 G
C12 C 0.07528(15) 0.8031(4) 0.22485(13) 0.0487(8) Uani 1.000000 .
H12a H 0.0843(5) 0.791(3) 0.26398(17) 0.0730(12) Uiso 1.000000 G
H12b H 0.0661(8) 0.9131(10) 0.2159(9) 0.0730(12) Uiso 1.000000 G
H12c H 0.0364(3) 0.740(2) 0.2094(8) 0.0730(12) Uiso 1.000000 G
C7 C 0.13646(13) 0.7495(4) 0.20184(11) 0.0358(6) Uani 1.000000 .
F1 F 0.04110(10) 0.4368(2) 0.28853(8) 0.0536(5) Uani 1.000000 .
F2 F 0.04061(10) 0.2467(2) 0.22361(7) 0.0558(5) Uani 1.000000 .
B1 B 0.000000 0.3433(6) 0.250000 0.0349(9) Uani 1.000000 S


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 Cu1 2.2576(3) .
Se1 C1 1.860(3) .
N1 C1 1.358(3) .
N1 C13 1.439(3) .
N1 C2 1.393(3) .
C1 N2 1.352(3) .
N2 C4 1.450(3) .
N2 C3 1.383(3) .
C5 C4 1.393(3) .
C5 C11 1.509(4) .
C5 C6 1.396(4) .
C18 C13 1.401(4) .
C18 C17 1.398(4) .
C18 C19 1.497(4) .
C14 C15 1.390(3) .
C14 C13 1.393(3) .
C14 C20 1.509(3) .
C4 C9 1.388(4) .
C16 C15 1.393(4) .
C16 C21 1.510(3) .
C16 C17 1.379(4) .
C15 H15 0.9300 .
C3 H3 0.9300 .
C3 C2 1.342(4) .
C11 H11a 0.9600 .
C11 H11b 0.9600 .
C11 H11c 0.9600 .
C21 H21a 0.9600 .
C21 H21b 0.9600 .
C21 H21c 0.9600 .
C17 H17 0.9300 .
C2 H2 0.9300 .
C8 H8 0.9300 .
C8 C9 1.388(3) .
C8 C7 1.389(4) .
C9 C10 1.512(4) .
C6 H6 0.9300 .
C6 C7 1.389(4) .
C20 H20a 0.9600 .
C20 H20b 0.9600 .
C20 H20c 0.9600 .
C10 H10a 0.9600 .
C10 H10b 0.9600 .
C10 H10c 0.9600 .
C19 H19a 0.9600 .
C19 H19b 0.9600 .
C19 H19c 0.9600 .
C12 H12a 0.9600 .
C12 H12b 0.9600 .
C12 H12c 0.9600 .
C12 C7 1.505(3) .
F1 B1 1.385(3) .
F2 B1 1.390(3) .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Se1 Cu1 103.04(7) . .
Se1 Cu1 Se1 180.0 7 .
C13 N1 C1 125.8(2) . .
C2 N1 C1 109.4(2) . .
C2 N1 C13 124.7(2) . .
N1 C1 Se1 130.31(19) . .
N2 C1 Se1 123.66(18) . .
N2 C1 N1 106.0(2) . .
C4 N2 C1 124.6(2) . .
C3 N2 C1 110.1(2) . .
C3 N2 C4 125.3(2) . .
C11 C5 C4 122.9(2) . .
C6 C5 C4 117.1(2) . .
C6 C5 C11 120.0(2) . .
C17 C18 C13 117.0(2) . .
C19 C18 C13 121.6(2) . .
C19 C18 C17 121.4(2) . .
C13 C14 C15 117.6(2) . .
C20 C14 C15 121.1(2) . .
C20 C14 C13 121.3(2) . .
C5 C4 N2 118.7(2) . .
C9 C4 N2 118.3(2) . .
C9 C4 C5 123.0(2) . .
C21 C16 C15 120.4(3) . .
C17 C16 C15 118.4(2) . .
C17 C16 C21 121.2(2) . .
C16 C15 C14 122.0(2) . .
H15 C15 C14 119.01(15) . .
H15 C15 C16 119.01(15) . .
H3 C3 N2 126.36(13) . .
C2 C3 N2 107.3(2) . .
C2 C3 H3 126.36(16) . .
H11a C11 C5 109.5 . .
H11b C11 C5 109.5 . .
H11b C11 H11a 109.5 . .
H11c C11 C5 109.5 . .
H11c C11 H11a 109.5 . .
H11c C11 H11b 109.5 . .
H21a C21 C16 109.5 . .
H21b C21 C16 109.5 . .
H21b C21 H21a 109.5 . .
H21c C21 C16 109.5 . .
H21c C21 H21a 109.5 . .
H21c C21 H21b 109.5 . .
C18 C13 N1 119.0(2) . .
C14 C13 N1 118.4(2) . .
C14 C13 C18 122.6(2) . .
C16 C17 C18 122.4(2) . .
H17 C17 C18 118.81(16) . .
H17 C17 C16 118.81(15) . .
C3 C2 N1 107.2(2) . .
H2 C2 N1 126.40(14) . .
H2 C2 C3 126.40(16) . .
C9 C8 H8 119.04(16) . .
C7 C8 H8 119.04(16) . .
C7 C8 C9 121.9(3) . .
C8 C9 C4 117.5(2) . .
C10 C9 C4 121.2(2) . .
C10 C9 C8 121.2(3) . .
H6 C6 C5 119.08(16) . .
C7 C6 C5 121.8(2) . .
C7 C6 H6 119.08(15) . .
H20a C20 C14 109.5 . .
H20b C20 C14 109.5 . .
H20b C20 H20a 109.5 . .
H20c C20 C14 109.5 . .
H20c C20 H20a 109.5 . .
H20c C20 H20b 109.5 . .
H10a C10 C9 109.5 . .
H10b C10 C9 109.5 . .
H10b C10 H10a 109.5 . .
H10c C10 C9 109.5 . .
H10c C10 H10a 109.5 . .
H10c C10 H10b 109.5 . .
H19a C19 C18 109.5 . .
H19b C19 C18 109.5 . .
H19b C19 H19a 109.5 . .
H19c C19 C18 109.5 . .
H19c C19 H19a 109.5 . .
H19c C19 H19b 109.5 . .
H12b C12 H12a 109.5 . .
H12c C12 H12a 109.5 . .
H12c C12 H12b 109.5 . .
C7 C12 H12a 109.5 . .
C7 C12 H12b 109.5 . .
C7 C12 H12c 109.5 . .
C6 C7 C8 118.5(2) . .
C12 C7 C8 121.4(3) . .
C12 C7 C6 120.0(3) . .
F1 B1 F1 110.9(4) 2 .
F2 B1 F1 109.16(11) 2 .
F2 B1 F1 109.49(12) 2 2
F2 B1 F1 109.16(11) . 2
F2 B1 F1 109.49(12) . .
F2 B1 F2 108.6(4) 2 .

_chemical_name_systematic        8
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1407360'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_audit_creation_date             2015-04-04
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_formula_moiety         'B F4, C42 H48 Cu N4 S2'
_chemical_formula_sum            'C42 H48 B Cu F4 N4 S2 '
_chemical_formula_weight         823.32
_chemical_oxdiff_formula         'C42 H48 N4 S2 B F4 Cu'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
B 0.00963 0.00408 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
F 0.07537 0.05506 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
S 0.33537 0.55136 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cu -1.96878 0.60861 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_cell_length_a                   20.0772(7)
_cell_length_b                   8.2488(3)
_cell_length_c                   24.7461(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.745(4)
_cell_angle_gamma                90
_cell_volume                     4012.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3328
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.1407
_cell_measurement_theta_min      3.6457
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3629
_exptl_crystal_description       block
_exptl_crystal_F_000             1719.5219
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6872
_diffrn_reflns_theta_full        71.280278
_diffrn_reflns_theta_max         71.28
_diffrn_reflns_theta_min         3.65
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 1.00000
_diffrn_measured_fraction_theta_max 1.00000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -27.00    0.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   21.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega -118.00  -65.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega  -45.00   16.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
  5 omega -116.00  -53.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -25.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
  6 omega  -49.00   27.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
  7 omega   92.00  124.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -       55.1553  158.0000  142.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00  177.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -12.0000  -90.0000 140

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   81.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -25.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
 10 omega  118.00  177.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105  119.0000  168.0000 59

#__ type_ start__ end____ width___ exp.time_
 11 omega  106.00  156.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105  111.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
 12 omega   41.00  110.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105 -111.0000  120.0000 69

#__ type_ start__ end____ width___ exp.time_
 13 omega   46.00   72.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -25.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   36.00   81.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -25.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
 15 omega   45.00  117.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -63.0000   90.0000 72
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0720026000
_diffrn_orient_matrix_UB_12      -0.0092350000
_diffrn_orient_matrix_UB_13      -0.0362185000
_diffrn_orient_matrix_UB_21      0.0309101000
_diffrn_orient_matrix_UB_22      -0.0231842000
_diffrn_orient_matrix_UB_23      -0.0516023000
_diffrn_orient_matrix_UB_31      -0.0002375000
_diffrn_orient_matrix_UB_32      -0.1850288000
_diffrn_orient_matrix_UB_33      0.0084666000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -24
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                3315
_reflns_number_total             3804
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.242600
_refine_diff_density_min         -0.549314
_refine_diff_density_rms         0.067623
_refine_ls_d_res_high            0.813980
_refine_ls_d_res_low             12.113994
_refine_ls_goodness_of_fit_ref   1.049306
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.044165
_refine_ls_R_factor_gt           0.038252
_refine_ls_restrained_S_all      1.049306
_refine_ls_shift/su_max          0.0011
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+1.1308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.108046
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_refinement_flags_posn
B1 B 0.500000 0.6632(4) 0.750000 0.0324(6) Uani 1.000000 S
C1 C 0.19839(9) 0.5090(2) 0.41001(7) 0.0259(4) Uani 1.000000 .
C2 C 0.08989(10) 0.5505(3) 0.36778(8) 0.0331(4) Uani 1.000000 .
H2 H 0.04259(10) 0.5501(3) 0.36069(8) 0.0397(5) Uiso 1.000000 R
C3 C 0.12905(10) 0.6124(3) 0.33516(8) 0.0335(4) Uani 1.000000 .
H3 H 0.11410(10) 0.6633(3) 0.30134(8) 0.0402(5) Uiso 1.000000 R
C4 C 0.25457(9) 0.6382(2) 0.34029(7) 0.0270(4) Uani 1.000000 .
C5 C 0.27091(10) 0.8024(2) 0.34334(8) 0.0296(4) Uani 1.000000 .
C6 C 0.32664(10) 0.8521(2) 0.32212(8) 0.0321(4) Uani 1.000000 .
H6 H 0.33832(10) 0.9613(2) 0.32357(8) 0.0385(5) Uiso 1.000000 R
C7 C 0.36536(10) 0.7428(2) 0.29878(8) 0.0330(4) Uani 1.000000 .
C8 C 0.34692(10) 0.5799(3) 0.29637(8) 0.0332(4) Uani 1.000000 .
H8 H 0.37233(10) 0.5062(3) 0.28054(8) 0.0398(5) Uiso 1.000000 R
C9 C 0.29175(10) 0.5243(2) 0.31689(8) 0.0299(4) Uani 1.000000 .
C10 C 0.27420(11) 0.3465(2) 0.31501(9) 0.0369(5) Uani 1.000000 .
H10a H 0.2898(8) 0.2996(5) 0.35086(19) 0.0553(7) Uiso 1.000000 G
H10b H 0.22578(13) 0.3337(3) 0.3042(7) 0.0553(7) Uiso 1.000000 G
H10c H 0.2958(7) 0.2930(4) 0.2887(5) 0.0553(7) Uiso 1.000000 G
C11 C 0.22993(12) 0.9231(3) 0.36867(9) 0.0404(5) Uani 1.000000 .
H11a H 0.1880(4) 0.9451(16) 0.3433(3) 0.0606(7) Uiso 1.000000 G
H11b H 0.2204(8) 0.8794(9) 0.4022(4) 0.0606(7) Uiso 1.000000 G
H11c H 0.2553(4) 1.0219(8) 0.3766(7) 0.0606(7) Uiso 1.000000 G
C12 C 0.42555(11) 0.7973(3) 0.27577(10) 0.0455(5) Uani 1.000000 .
H12a H 0.4643(3) 0.7314(16) 0.2908(6) 0.0682(8) Uiso 1.000000 G
H12b H 0.4152(4) 0.787(2) 0.23632(12) 0.0682(8) Uiso 1.000000 G
H12c H 0.4355(6) 0.9087(8) 0.2855(7) 0.0682(8) Uiso 1.000000 G
C13 C 0.11015(9) 0.4069(2) 0.45911(7) 0.0264(4) Uani 1.000000 .
C14 C 0.10603(10) 0.4961(2) 0.50615(8) 0.0312(4) Uani 1.000000 .
C15 C 0.08431(10) 0.4147(3) 0.54870(8) 0.0336(4) Uani 1.000000 .
H15 H 0.08087(10) 0.4714(3) 0.58051(8) 0.0404(5) Uiso 1.000000 R
C16 C 0.06768(9) 0.2517(2) 0.54493(8) 0.0308(4) Uani 1.000000 .
C17 C 0.07086(9) 0.1689(2) 0.49678(8) 0.0293(4) Uani 1.000000 .
H17 H 0.05854(9) 0.0601(2) 0.49372(8) 0.0351(5) Uiso 1.000000 R
C18 C 0.09203(9) 0.2446(2) 0.45287(8) 0.0269(4) Uani 1.000000 .
C19 C 0.09550(11) 0.1526(3) 0.40092(9) 0.0393(5) Uani 1.000000 .
H19a H 0.0555(4) 0.1747(17) 0.3734(2) 0.0589(7) Uiso 1.000000 G
H19b H 0.1351(5) 0.1859(15) 0.3876(4) 0.0589(7) Uiso 1.000000 G
H19c H 0.0982(9) 0.0385(3) 0.40870(18) 0.0589(7) Uiso 1.000000 G
C20 C 0.12507(13) 0.6729(3) 0.51101(10) 0.0436(5) Uani 1.000000 .
H20a H 0.1717(3) 0.6854(3) 0.5080(8) 0.0654(8) Uiso 1.000000 G
H20b H 0.0963(6) 0.7327(4) 0.4820(5) 0.0654(8) Uiso 1.000000 G
H20c H 0.1193(9) 0.7133(6) 0.5461(3) 0.0654(8) Uiso 1.000000 G
C21 C 0.04725(11) 0.1633(3) 0.59266(9) 0.0427(5) Uani 1.000000 .
H21a H 0.0650(8) 0.2198(13) 0.62643(13) 0.0641(8) Uiso 1.000000 G
H21b H -0.00146(11) 0.159(2) 0.5870(4) 0.0641(8) Uiso 1.000000 G
H21c H 0.0652(8) 0.0551(8) 0.5948(5) 0.0641(8) Uiso 1.000000 G
Cu1 Cu 0.250000 0.250000 0.500000 0.02910(13) Uani 1.000000 S
F1 F 0.45743(7) 0.56823(17) 0.71184(6) 0.0490(3) Uani 1.000000 .
F2 F 0.46081(8) 0.76200(17) 0.77692(5) 0.0508(4) Uani 1.000000 .
N1 N 0.13273(7) 0.48697(19) 0.41417(6) 0.0273(3) Uani 1.000000 .
N2 N 0.19640(8) 0.58627(19) 0.36139(6) 0.0277(3) Uani 1.000000 .
S1 S 0.27185(2) 0.46029(6) 0.455036(19) 0.03114(14) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 F1 1.381(2) .
B1 F1 1.381(2) 2_656
B1 F2 1.393(2) .
B1 F2 1.393(2) 2_656
C1 N1 1.355(2) .
C1 N2 1.355(2) .
C1 S1 1.7056(18) .
C2 H2 0.9300 .
C2 C3 1.337(3) .
C2 N1 1.389(2) .
C3 H3 0.9300 .
C3 N2 1.393(2) .
C4 C5 1.392(3) .
C4 C9 1.397(3) .
C4 N2 1.438(2) .
C5 C6 1.391(3) .
C5 C11 1.507(3) .
C6 H6 0.9300 .
C6 C7 1.390(3) .
C7 C8 1.392(3) .
C7 C12 1.506(3) .
C8 H8 0.9300 .
C8 C9 1.387(3) .
C9 C10 1.507(3) .
C10 H10a 0.9600 .
C10 H10b 0.9600 .
C10 H10c 0.9600 .
C11 H11a 0.9600 .
C11 H11b 0.9600 .
C11 H11c 0.9600 .
C12 H12a 0.9600 .
C12 H12b 0.9600 .
C12 H12c 0.9600 .
C13 C14 1.394(3) .
C13 C18 1.388(3) .
C13 N1 1.444(2) .
C14 C15 1.392(3) .
C14 C20 1.506(3) .
C15 H15 0.9300 .
C15 C16 1.384(3) .
C16 C17 1.386(3) .
C16 C21 1.514(3) .
C17 H17 0.9300 .
C17 C18 1.393(3) .
C18 C19 1.507(3) .
C19 H19a 0.9600 .
C19 H19b 0.9600 .
C19 H19c 0.9600 .
C20 H20a 0.9600 .
C20 H20b 0.9600 .
C20 H20c 0.9600 .
C21 H21a 0.9600 .
C21 H21b 0.9600 .
C21 H21c 0.9600 .
Cu1 S1 2.1536(4) 7_556
Cu1 S1 2.1536(4) .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F1 B1 F1 110.9(3) . 2_656
F2 B1 F1 109.13(9) . .
F2 B1 F1 109.64(8) . 2_656
F2 B1 F1 109.13(9) 2_656 2_656
F2 B1 F1 109.64(8) 2_656 .
F2 B1 F2 108.4(3) . 2_656
N2 C1 N1 106.10(15) . .
S1 C1 N1 130.08(14) . .
S1 C1 N2 123.79(14) . .
C3 C2 H2 126.22(12) . .
N1 C2 H2 126.22(10) . .
N1 C2 C3 107.56(17) . .
H3 C3 C2 126.45(12) . .
N2 C3 C2 107.11(17) . .
N2 C3 H3 126.45(10) . .
C9 C4 C5 122.50(17) . .
N2 C4 C5 118.04(16) . .
N2 C4 C9 119.45(17) . .
C6 C5 C4 117.68(18) . .
C11 C5 C4 121.53(17) . .
C11 C5 C6 120.80(19) . .
H6 C6 C5 119.10(12) . .
C7 C6 C5 121.80(18) . .
C7 C6 H6 119.10(11) . .
C8 C7 C6 118.50(18) . .
C12 C7 C6 121.55(19) . .
C12 C7 C8 119.94(19) . .
H8 C8 C7 119.04(11) . .
C9 C8 C7 121.93(18) . .
C9 C8 H8 119.04(12) . .
C8 C9 C4 117.58(18) . .
C10 C9 C4 121.76(18) . .
C10 C9 C8 120.64(18) . .
H10a C10 C9 109.5 . .
H10b C10 C9 109.5 . .
H10b C10 H10a 109.5 . .
H10c C10 C9 109.5 . .
H10c C10 H10a 109.5 . .
H10c C10 H10b 109.5 . .
H11a C11 C5 109.5 . .
H11b C11 C5 109.5 . .
H11b C11 H11a 109.5 . .
H11c C11 C5 109.5 . .
H11c C11 H11a 109.5 . .
H11c C11 H11b 109.5 . .
H12a C12 C7 109.5 . .
H12b C12 C7 109.5 . .
H12b C12 H12a 109.5 . .
H12c C12 C7 109.5 . .
H12c C12 H12a 109.5 . .
H12c C12 H12b 109.5 . .
C18 C13 C14 122.93(17) . .
N1 C13 C14 118.89(17) . .
N1 C13 C18 118.17(17) . .
C15 C14 C13 117.28(19) . .
C20 C14 C13 121.38(18) . .
C20 C14 C15 121.34(19) . .
H15 C15 C14 119.13(12) . .
C16 C15 C14 121.75(18) . .
C16 C15 H15 119.13(11) . .
C17 C16 C15 118.96(18) . .
C21 C16 C15 121.04(19) . .
C21 C16 C17 119.99(19) . .
H17 C17 C16 119.19(11) . .
C18 C17 C16 121.61(18) . .
C18 C17 H17 119.19(11) . .
C17 C18 C13 117.42(17) . .
C19 C18 C13 121.64(17) . .
C19 C18 C17 120.94(17) . .
H19a C19 C18 109.5 . .
H19b C19 C18 109.5 . .
H19b C19 H19a 109.5 . .
H19c C19 C18 109.5 . .
H19c C19 H19a 109.5 . .
H19c C19 H19b 109.5 . .
H20a C20 C14 109.5 . .
H20b C20 C14 109.5 . .
H20b C20 H20a 109.5 . .
H20c C20 C14 109.5 . .
H20c C20 H20a 109.5 . .
H20c C20 H20b 109.5 . .
H21a C21 C16 109.5 . .
H21b C21 C16 109.5 . .
H21b C21 H21a 109.5 . .
H21c C21 C16 109.5 . .
H21c C21 H21a 109.5 . .
H21c C21 H21b 109.5 . .
S1 Cu1 S1 180.0 7_556 .
C2 N1 C1 109.55(15) . .
C13 N1 C1 125.64(15) . .
C13 N1 C2 124.79(15) . .
C3 N2 C1 109.68(15) . .
C4 N2 C1 125.68(15) . .
C4 N2 C3 124.61(15) . .
Cu1 S1 C1 106.70(6) . .

_chemical_name_systematic        7
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1407361'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_audit_creation_date             2015-04-04
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_formula_moiety         'B F4, C54 H72 Cu N4 Se2'
_chemical_formula_sum            'C54 H72 B Cu F4 N4 Se2'
_chemical_formula_weight         1085.44
_chemical_oxdiff_formula         'C48 H56 N4 Se2 B F4 Cu'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
B 0.00963 0.00408 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
F 0.07537 0.05506 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cu -1.96878 0.60861 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Se -0.79210 1.18296 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_cell_length_a                   19.6185(8)
_cell_length_b                   16.1577(3)
_cell_length_c                   21.2244(9)
_cell_angle_alpha                90
_cell_angle_beta                 121.810(6)
_cell_angle_gamma                90
_cell_volume                     5717.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6770
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.3078
_cell_measurement_theta_min      4.5170
_exptl_absorpt_coefficient_mu    2.385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2609
_exptl_crystal_description       block
_exptl_crystal_F_000             2239.3149
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10507
_diffrn_reflns_theta_full        71.319919
_diffrn_reflns_theta_max         71.45
_diffrn_reflns_theta_min         4.52
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00    4.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -27.00   -2.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -78.0000  133.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   61.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -68.00   28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   77.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega  -49.00  -24.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  -49.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
  7 omega  -14.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       55.1553  -57.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega   47.00   97.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       55.1553  -99.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   78.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -38.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   44.00  133.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -63.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00  135.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -78.0000  -46.0000 93

#__ type_ start__ end____ width___ exp.time_
 12 omega   49.00  108.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105 -111.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -38.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   78.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -50.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -38.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   81.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -38.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
 17 omega   88.00  139.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3105   50.0000   60.0000 51
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0092890000
_diffrn_orient_matrix_UB_12      0.0774182000
_diffrn_orient_matrix_UB_13      -0.0373057000
_diffrn_orient_matrix_UB_21      -0.0788186000
_diffrn_orient_matrix_UB_22      -0.0215552000
_diffrn_orient_matrix_UB_23      -0.0724136000
_diffrn_orient_matrix_UB_31      -0.0472712000
_diffrn_orient_matrix_UB_32      0.0514857000
_diffrn_orient_matrix_UB_33      0.0254900000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -23
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                5048
_reflns_number_total             5445
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         3.400
_refine_diff_density_min         -1.360546
_refine_diff_density_rms         0.161229
_refine_ls_d_res_high            0.813789
_refine_ls_d_res_low             8.886320
_refine_ls_goodness_of_fit_ref   1.030514
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.076284
_refine_ls_R_factor_gt           0.073631
_refine_ls_restrained_S_all      1.030514
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1679P)²+27.5247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.235445
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_refinement_flags_posn
B1 B 0.500000 0.4251(9) 0.250000 0.131(9) Uani 1.000000 S
C1 C 0.4949(2) 0.8018(3) 0.5326(2) 0.0248(8) Uani 1.000000 .
C2 C 0.4676(2) 0.7484(3) 0.6142(2) 0.0303(9) Uani 1.000000 .
H2 H 0.4511(2) 0.7442(3) 0.6478(2) 0.0364(10) Uiso 1.000000 R
C3 C 0.4956(2) 0.6866(3) 0.5918(2) 0.0292(8) Uani 1.000000 .
H3 H 0.5023(2) 0.6317(3) 0.6073(2) 0.0351(10) Uiso 1.000000 R
C4 C 0.5467(2) 0.6760(2) 0.5053(2) 0.0272(8) Uani 1.000000 .
C5 C 0.6294(3) 0.6814(3) 0.5360(3) 0.0327(9) Uani 1.000000 .
C6 C 0.6601(3) 0.6400(3) 0.4989(3) 0.0415(11) Uani 1.000000 .
H6 H 0.7148(3) 0.6427(3) 0.5173(3) 0.0498(13) Uiso 1.000000 R
C7 C 0.6111(3) 0.5950(3) 0.4354(3) 0.0456(12) Uani 1.000000 .
H7 H 0.6331(3) 0.5676(3) 0.4117(3) 0.0547(14) Uiso 1.000000 R
C8 C 0.5297(3) 0.5904(3) 0.4069(3) 0.0415(11) Uani 1.000000 .
H8 H 0.4974(3) 0.5595(3) 0.3642(3) 0.0498(13) Uiso 1.000000 R
C9 C 0.4951(3) 0.6316(2) 0.4412(3) 0.0314(9) Uani 1.000000 .
C10 C 0.4048(3) 0.6282(3) 0.4078(3) 0.0377(10) Uani 1.000000 .
H10 H 0.3934(3) 0.6567(3) 0.4420(3) 0.0453(13) Uiso 1.000000 R
C11 C 0.3757(3) 0.5401(4) 0.4001(3) 0.0517(13) Uani 1.000000 .
H11a H 0.381(3) 0.5123(9) 0.3628(19) 0.077(2) Uiso 1.000000 G
H11b H 0.4074(19) 0.5119(9) 0.4466(8) 0.077(2) Uiso 1.000000 G
H11c H 0.3205(9) 0.5402(4) 0.386(3) 0.077(2) Uiso 1.000000 G
C12 C 0.3610(3) 0.6742(5) 0.3345(4) 0.074(2) Uani 1.000000 .
H12a H 0.383(3) 0.7286(15) 0.3409(9) 0.112(3) Uiso 1.000000 G
H12b H 0.367(3) 0.644(2) 0.2983(11) 0.112(3) Uiso 1.000000 G
H12c H 0.3051(8) 0.679(4) 0.3179(19) 0.112(3) Uiso 1.000000 G
C13 C 0.6842(3) 0.7281(3) 0.6076(3) 0.0397(11) Uani 1.000000 .
H13 H 0.6507(3) 0.7594(3) 0.6207(3) 0.0476(13) Uiso 1.000000 R
C14 C 0.7350(4) 0.6676(4) 0.6702(3) 0.0616(16) Uani 1.000000 .
H14a H 0.7007(5) 0.634(2) 0.679(2) 0.092(2) Uiso 1.000000 G
H14b H 0.765(2) 0.633(2) 0.6566(13) 0.092(2) Uiso 1.000000 G
H14c H 0.771(2) 0.6978(4) 0.7144(8) 0.092(2) Uiso 1.000000 G
C15 C 0.7380(4) 0.7896(4) 0.5984(4) 0.0650(17) Uani 1.000000 .
H15a H 0.775(2) 0.7597(4) 0.590(3) 0.097(3) Uiso 1.000000 G
H15b H 0.7053(4) 0.825(2) 0.557(2) 0.097(3) Uiso 1.000000 G
H15c H 0.768(3) 0.822(2) 0.6428(13) 0.097(3) Uiso 1.000000 G
C16 C 0.4474(3) 0.9010(3) 0.5907(2) 0.0280(8) Uani 1.000000 .
C17 C 0.5096(3) 0.9484(3) 0.6484(2) 0.0324(9) Uani 1.000000 .
C18 C 0.4877(3) 1.0252(3) 0.6626(3) 0.0425(11) Uani 1.000000 .
H18 H 0.5266(3) 1.0590(3) 0.6995(3) 0.0509(13) Uiso 1.000000 R
C19 C 0.4082(4) 1.0518(3) 0.6222(3) 0.0490(13) Uani 1.000000 .
H19 H 0.3946(4) 1.1027(3) 0.6331(3) 0.0588(16) Uiso 1.000000 R
C20 C 0.3499(3) 1.0038(3) 0.5664(3) 0.0455(12) Uani 1.000000 .
H20 H 0.2974(3) 1.0233(3) 0.5393(3) 0.0545(14) Uiso 1.000000 R
C21 C 0.3677(3) 0.9268(3) 0.5497(3) 0.0352(9) Uani 1.000000 .
C22 C 0.3017(3) 0.8747(4) 0.4884(3) 0.0459(12) Uani 1.000000 .
H22 H 0.3243(3) 0.8206(4) 0.4885(3) 0.0550(15) Uiso 1.000000 R
C23 C 0.2700(4) 0.9149(7) 0.4124(4) 0.082(2) Uani 1.000000 .
H23a H 0.255(4) 0.9713(14) 0.4137(12) 0.123(4) Uiso 1.000000 G
H23b H 0.3111(15) 0.914(4) 0.4007(18) 0.123(4) Uiso 1.000000 G
H23c H 0.224(3) 0.885(3) 0.3753(7) 0.123(4) Uiso 1.000000 G
C24 C 0.2331(4) 0.8611(5) 0.5018(4) 0.0633(17) Uani 1.000000 .
H24a H 0.2543(5) 0.840(3) 0.5511(12) 0.095(3) Uiso 1.000000 G
H24b H 0.206(2) 0.9127(8) 0.496(3) 0.095(3) Uiso 1.000000 G
H24c H 0.1957(18) 0.822(3) 0.466(2) 0.095(3) Uiso 1.000000 G
C25 C 0.5948(3) 0.9168(3) 0.6926(2) 0.0367(10) Uani 1.000000 .
H25 H 0.6024(3) 0.8775(3) 0.6617(2) 0.0440(12) Uiso 1.000000 R
C26 C 0.6104(4) 0.8718(4) 0.7615(3) 0.0496(13) Uani 1.000000 .
H26a H 0.6655(8) 0.855(2) 0.7900(13) 0.074(2) Uiso 1.000000 G
H26b H 0.599(3) 0.9081(9) 0.7908(13) 0.074(2) Uiso 1.000000 G
H26c H 0.576(2) 0.8241(16) 0.7475(3) 0.074(2) Uiso 1.000000 G
C27 C 0.6551(4) 0.9873(5) 0.7136(4) 0.076(2) Uani 1.000000 .
H27a H 0.662(3) 1.016(3) 0.756(2) 0.114(3) Uiso 1.000000 G
H27b H 0.7056(12) 0.9651(7) 0.725(3) 0.114(3) Uiso 1.000000 G
H27c H 0.6354(19) 1.025(2) 0.6730(14) 0.114(3) Uiso 1.000000 G
Cu1 Cu 0.500000 1.000000 0.500000 0.0309(3) Uani 1.000000 S
F1 F 0.5644(9) 0.4574(9) 0.2397(9) 0.302(9) Uani 1.000000 .
F2 F 0.5492(5) 0.4298(5) 0.3209(4) 0.138(3) Uani 1.000000 .
N1 N 0.46784(19) 0.8201(2) 0.57773(19) 0.0251(7) Uani 1.000000 .
N2 N 0.5125(2) 0.7197(2) 0.54154(18) 0.0252(7) Uani 1.000000 .
Se1 Se 0.50850(3) 0.86795(3) 0.46817(3) 0.0325(2) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 F1 1.485(13) .
B1 F1 1.485(13) 2_655
B1 F2 1.293(8) .
B1 F2 1.293(8) 2_655
C1 N1 1.351(5) .
C1 N2 1.358(5) .
C1 Se1 1.862(4) .
C2 H2 0.9300 .
C2 C3 1.342(6) .
C2 N1 1.394(5) .
C3 H3 0.9300 .
C3 N2 1.381(5) .
C4 C5 1.396(6) .
C4 C9 1.392(6) .
C4 N2 1.443(5) .
C5 C6 1.389(7) .
C5 C13 1.521(6) .
C6 H6 0.9300 .
C6 C7 1.381(8) .
C7 H7 0.9300 .
C7 C8 1.380(8) .
C8 H8 0.9300 .
C8 C9 1.398(7) .
C9 C10 1.523(6) .
C10 H10 0.9800 .
C10 C11 1.510(7) .
C10 C12 1.518(8) .
C11 H11a 0.9600 .
C11 H11b 0.9600 .
C11 H11c 0.9600 .
C12 H12a 0.9600 .
C12 H12b 0.9600 .
C12 H12c 0.9600 .
C13 H13 0.9800 .
C13 C14 1.522(7) .
C13 C15 1.535(8) .
C14 H14a 0.9600 .
C14 H14b 0.9600 .
C14 H14c 0.9600 .
C15 H15a 0.9600 .
C15 H15b 0.9600 .
C15 H15c 0.9600 .
C16 C17 1.414(6) .
C16 C21 1.392(6) .
C16 N1 1.435(5) .
C17 C18 1.398(7) .
C17 C25 1.511(7) .
C18 H18 0.9300 .
C18 C19 1.393(8) .
C19 H19 0.9300 .
C19 C20 1.373(9) .
C20 H20 0.9300 .
C20 C21 1.388(7) .
C21 C22 1.518(7) .
C22 H22 0.9800 .
C22 C23 1.533(9) .
C22 C24 1.532(8) .
C23 H23a 0.9600 .
C23 H23b 0.9600 .
C23 H23c 0.9600 .
C24 H24a 0.9600 .
C24 H24b 0.9600 .
C24 H24c 0.9600 .
C25 H25 0.9800 .
C25 C26 1.513(7) .
C25 C27 1.528(8) .
C26 H26a 0.9600 .
C26 H26b 0.9600 .
C26 H26c 0.9600 .
C27 H27a 0.9600 .
C27 H27b 0.9600 .
C27 H27c 0.9600 .
Cu1 Se1 2.2705(4) 3_676
Cu1 Se1 2.2705(4) .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F1 B1 F1 138.9(18) . 2_655
F2 B1 F1 88.8(7) . 2_655
F2 B1 F1 88.9(8) . .
F2 B1 F1 88.9(8) 2_655 2_655
F2 B1 F1 88.8(7) 2_655 .
F2 B1 F2 173.3(15) . 2_655
N2 C1 N1 106.4(3) . .
Se1 C1 N1 131.0(3) . .
Se1 C1 N2 122.6(3) . .
C3 C2 H2 126.2(2) . .
N1 C2 H2 126.2(2) . .
N1 C2 C3 107.5(4) . .
H3 C3 C2 126.4(2) . .
N2 C3 C2 107.1(4) . .
N2 C3 H3 126.4(2) . .
C9 C4 C5 123.7(4) . .
N2 C4 C5 118.2(4) . .
N2 C4 C9 118.1(4) . .
C6 C5 C4 116.7(4) . .
C13 C5 C4 122.3(4) . .
C13 C5 C6 121.0(4) . .
H6 C6 C5 119.3(3) . .
C7 C6 C5 121.3(5) . .
C7 C6 H6 119.3(3) . .
H7 C7 C6 119.8(3) . .
C8 C7 C6 120.4(4) . .
C8 C7 H7 119.8(3) . .
H8 C8 C7 119.6(3) . .
C9 C8 C7 120.9(5) . .
C9 C8 H8 119.6(3) . .
C8 C9 C4 116.9(4) . .
C10 C9 C4 122.7(4) . .
C10 C9 C8 120.4(4) . .
H10 C10 C9 107.6(3) . .
C11 C10 C9 111.5(4) . .
C11 C10 H10 107.6(3) . .
C12 C10 C9 110.5(4) . .
C12 C10 H10 107.6(4) . .
C12 C10 C11 112.0(5) . .
H11a C11 C10 109.5 . .
H11b C11 C10 109.5 . .
H11b C11 H11a 109.5 . .
H11c C11 C10 109.5 . .
H11c C11 H11a 109.5 . .
H11c C11 H11b 109.5 . .
H12a C12 C10 109.5 . .
H12b C12 C10 109.5 . .
H12b C12 H12a 109.5 . .
H12c C12 C10 109.5 . .
H12c C12 H12a 109.5 . .
H12c C12 H12b 109.5 . .
H13 C13 C5 108.2(2) . .
C14 C13 C5 110.3(4) . .
C14 C13 H13 108.2(4) . .
C15 C13 C5 111.4(5) . .
C15 C13 H13 108.2(3) . .
C15 C13 C14 110.4(5) . .
H14a C14 C13 109.5 . .
H14b C14 C13 109.5 . .
H14b C14 H14a 109.5 . .
H14c C14 C13 109.5 . .
H14c C14 H14a 109.5 . .
H14c C14 H14b 109.5 . .
H15a C15 C13 109.5 . .
H15b C15 C13 109.5 . .
H15b C15 H15a 109.5 . .
H15c C15 C13 109.5 . .
H15c C15 H15a 109.5 . .
H15c C15 H15b 109.5 . .
C21 C16 C17 123.4(4) . .
N1 C16 C17 117.2(4) . .
N1 C16 C21 119.2(4) . .
C18 C17 C16 116.4(4) . .
C25 C17 C16 121.5(4) . .
C25 C17 C18 122.1(4) . .
H18 C18 C17 119.6(3) . .
C19 C18 C17 120.9(5) . .
C19 C18 H18 119.6(3) . .
H19 C19 C18 119.7(3) . .
C20 C19 C18 120.6(5) . .
C20 C19 H19 119.7(3) . .
H20 C20 C19 119.4(3) . .
C21 C20 C19 121.3(5) . .
C21 C20 H20 119.4(3) . .
C20 C21 C16 117.4(5) . .
C22 C21 C16 122.6(4) . .
C22 C21 C20 120.0(4) . .
H22 C22 C21 108.2(3) . .
C23 C22 C21 110.9(5) . .
C23 C22 H22 108.2(4) . .
C24 C22 C21 110.9(5) . .
C24 C22 H22 108.2(4) . .
C24 C22 C23 110.4(5) . .
H23a C23 C22 109.5 . .
H23b C23 C22 109.5 . .
H23b C23 H23a 109.5 . .
H23c C23 C22 109.5 . .
H23c C23 H23a 109.5 . .
H23c C23 H23b 109.5 . .
H24a C24 C22 109.5 . .
H24b C24 C22 109.5 . .
H24b C24 H24a 109.5 . .
H24c C24 C22 109.5 . .
H24c C24 H24a 109.5 . .
H24c C24 H24b 109.5 . .
H25 C25 C17 108.1(2) . .
C26 C25 C17 110.9(4) . .
C26 C25 H25 108.1(3) . .
C27 C25 C17 111.3(5) . .
C27 C25 H25 108.1(4) . .
C27 C25 C26 110.2(5) . .
H26a C26 C25 109.5 . .
H26b C26 C25 109.5 . .
H26b C26 H26a 109.5 . .
H26c C26 C25 109.5 . .
H26c C26 H26a 109.5 . .
H26c C26 H26b 109.5 . .
H27a C27 C25 109.5 . .
H27b C27 C25 109.5 . .
H27b C27 H27a 109.5 . .
H27c C27 C25 109.5 . .
H27c C27 H27a 109.5 . .
H27c C27 H27b 109.5 . .
Se1 Cu1 Se1 180.0 3_676 .
C2 N1 C1 109.1(3) . .
C16 N1 C1 126.2(3) . .
C16 N1 C2 124.6(3) . .
C3 N2 C1 109.8(3) . .
C4 N2 C1 123.9(3) . .
C4 N2 C3 126.2(3) . .
Cu1 Se1 C1 105.07(13) . .

_chemical_name_systematic        6
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1407362'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_audit_creation_date             2015-04-04
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_formula_moiety         'C54 H72 Cu N4 S2, B F4 '
_chemical_formula_sum            'C54 H72 B Cu F4 N4 S2'
_chemical_formula_weight         991.64
_chemical_oxdiff_formula         'C24 H28 N2 S B F4 Cu'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
B 0.00963 0.00408 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
F 0.07537 0.05506 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
S 0.33537 0.55136 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cu -1.96878 0.60861 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_cell_length_a                   19.9289(11)
_cell_length_b                   15.8882(5)
_cell_length_c                   20.3741(16)
_cell_angle_alpha                90
_cell_angle_beta                 114.824(8)
_cell_angle_gamma                90
_cell_volume                     5855.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3190
_cell_measurement_temperature    298
_cell_measurement_theta_max      69.8280
_cell_measurement_theta_min      4.7620
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.1249
_exptl_crystal_description       needle
_exptl_crystal_F_000             2104.3980
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11826
_diffrn_reflns_theta_full        70.659896
_diffrn_reflns_theta_max         70.66
_diffrn_reflns_theta_min         3.70
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   27.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   38.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega -106.00  -49.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -90.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega -106.00  -79.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00   63.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   71.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega   25.00  106.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  120.0000 81

#__ type_ start__ end____ width___ exp.time_
  7 omega   68.00  121.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   61.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   81.00  176.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 10 omega   51.00  141.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00   94.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   91.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   45.00   92.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
 14 omega   53.00   85.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 15 omega   68.00   93.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   49.00  105.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
 17 omega  122.00  174.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  109.0000  144.0000 52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0509299000
_diffrn_orient_matrix_UB_12      -0.0117197000
_diffrn_orient_matrix_UB_13      0.0807879000
_diffrn_orient_matrix_UB_21      -0.0213886000
_diffrn_orient_matrix_UB_22      -0.0938300000
_diffrn_orient_matrix_UB_23      -0.0055577000
_diffrn_orient_matrix_UB_31      0.0647867000
_diffrn_orient_matrix_UB_32      -0.0218083000
_diffrn_orient_matrix_UB_33      -0.0194092000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              -24
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                3725
_reflns_number_total             5552
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.844585
_refine_diff_density_min         -0.603836
_refine_diff_density_rms         0.126115
_refine_ls_d_res_high            0.817025
_refine_ls_d_res_low             11.936916
_refine_ls_goodness_of_fit_ref   1.067214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.112694
_refine_ls_R_factor_gt           0.086486
_refine_ls_restrained_S_all      1.067214
_refine_ls_shift/su_max          0.0454
_refine_ls_shift/su_mean         0.0389
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.295348
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_refinement_flags_posn
B1 B 0.500000 -0.204(4) 0.750000 0.49(4) Uani 1.000000 S
C1 C 0.28845(19) 0.0576(2) 0.5345(2) 0.0560(8) Uani 1.000000 .
C2 C 0.3469(2) -0.0600(2) 0.5904(2) 0.0662(10) Uani 1.000000 .
H2 H 0.3558(2) -0.1160(2) 0.6048(2) 0.0795(12) Uiso 1.000000 R
C3 C 0.3956(2) 0.0035(2) 0.6127(2) 0.0659(10) Uani 1.000000 .
H3 H 0.4450(2) -0.0007(2) 0.6453(2) 0.0791(12) Uiso 1.000000 R
C4 C 0.3923(2) 0.1591(2) 0.5919(2) 0.0605(9) Uani 1.000000 .
C5 C 0.4300(2) 0.1851(3) 0.5520(3) 0.0734(11) Uani 1.000000 .
C6 C 0.4633(3) 0.2641(4) 0.5688(4) 0.0993(18) Uani 1.000000 .
H6 H 0.4895(3) 0.2838(4) 0.5434(4) 0.119(2) Uiso 1.000000 R
C7 C 0.4585(3) 0.3128(3) 0.6208(4) 0.1000(19) Uani 1.000000 .
H7 H 0.4805(3) 0.3657(3) 0.6298(4) 0.120(2) Uiso 1.000000 R
C8 C 0.4221(3) 0.2859(3) 0.6602(3) 0.0884(15) Uani 1.000000 .
H8 H 0.4201(3) 0.3204(3) 0.6962(3) 0.1060(18) Uiso 1.000000 R
C9 C 0.3873(2) 0.2063(3) 0.6472(3) 0.0715(11) Uani 1.000000 .
C10 C 0.3481(3) 0.1743(3) 0.6915(3) 0.0831(13) Uani 1.000000 .
H10 H 0.3120(3) 0.1320(3) 0.6625(3) 0.0998(16) Uiso 1.000000 R
C11 C 0.4022(4) 0.1315(5) 0.7607(4) 0.113(2) Uani 1.000000 .
H11a H 0.429(2) 0.088(2) 0.7486(4) 0.170(3) Uiso 1.000000 G
H11b H 0.437(2) 0.1723(8) 0.7912(14) 0.170(3) Uiso 1.000000 G
H11c H 0.3754(5) 0.107(3) 0.7856(16) 0.170(3) Uiso 1.000000 G
C12 C 0.3061(6) 0.2441(6) 0.7093(5) 0.170(4) Uani 1.000000 .
H12a H 0.3403(8) 0.278(3) 0.748(4) 0.255(7) Uiso 1.000000 G
H12b H 0.281(4) 0.278(4) 0.6671(15) 0.255(7) Uiso 1.000000 G
H12c H 0.271(4) 0.2199(6) 0.724(5) 0.255(7) Uiso 1.000000 G
C13 C 0.4362(3) 0.1319(4) 0.4924(3) 0.0944(16) Uani 1.000000 .
H13 H 0.4142(3) 0.0767(4) 0.4924(3) 0.1132(19) Uiso 1.000000 R
C14 C 0.3929(5) 0.1726(7) 0.4184(4) 0.160(4) Uani 1.000000 .
H14a H 0.3409(5) 0.168(5) 0.406(2) 0.240(6) Uiso 1.000000 G
H14b H 0.406(4) 0.2309(15) 0.4205(13) 0.240(6) Uiso 1.000000 G
H14c H 0.404(4) 0.144(4) 0.3828(9) 0.240(6) Uiso 1.000000 G
C15 C 0.5168(4) 0.1186(6) 0.5080(5) 0.134(3) Uani 1.000000 .
H15a H 0.5386(11) 0.1716(9) 0.505(4) 0.201(4) Uiso 1.000000 G
H15b H 0.5425(9) 0.095(4) 0.5556(15) 0.201(4) Uiso 1.000000 G
H15c H 0.5203(5) 0.080(3) 0.473(2) 0.201(4) Uiso 1.000000 G
C16 C 0.2112(2) -0.0706(2) 0.5061(2) 0.0602(9) Uani 1.000000 .
C17 C 0.2001(3) -0.1156(3) 0.4439(3) 0.0694(10) Uani 1.000000 .
C18 C 0.1333(3) -0.1580(3) 0.4112(3) 0.0887(15) Uani 1.000000 .
H18 H 0.1235(3) -0.1898(3) 0.3698(3) 0.1065(18) Uiso 1.000000 R
C19 C 0.0815(3) -0.1537(4) 0.4389(4) 0.1011(18) Uani 1.000000 .
H19 H 0.0369(3) -0.1820(4) 0.4156(4) 0.121(2) Uiso 1.000000 R
C20 C 0.0941(3) -0.1090(3) 0.4994(4) 0.0915(15) Uani 1.000000 .
H20 H 0.0576(3) -0.1070(3) 0.5165(4) 0.1098(18) Uiso 1.000000 R
C21 C 0.1601(3) -0.0656(3) 0.5370(3) 0.0705(11) Uani 1.000000 .
C22 C 0.1741(3) -0.0185(3) 0.6044(3) 0.0840(13) Uani 1.000000 .
H22 H 0.2195(3) 0.0142(3) 0.6166(3) 0.1008(16) Uiso 1.000000 R
C23 C 0.1883(7) -0.0795(5) 0.6647(4) 0.157(4) Uani 1.000000 .
H23a H 0.152(3) -0.123(3) 0.6486(14) 0.236(6) Uiso 1.000000 G
H23b H 0.2366(18) -0.104(4) 0.679(3) 0.236(6) Uiso 1.000000 G
H23c H 0.186(5) -0.0506(12) 0.7050(17) 0.236(6) Uiso 1.000000 G
C24 C 0.1135(5) 0.0426(6) 0.5972(5) 0.151(3) Uani 1.000000 .
H24a H 0.116(3) 0.091(2) 0.570(4) 0.226(5) Uiso 1.000000 G
H24b H 0.0664(6) 0.0155(16) 0.573(4) 0.226(5) Uiso 1.000000 G
H24c H 0.120(3) 0.061(4) 0.6444(6) 0.226(5) Uiso 1.000000 G
C25 C 0.2565(3) -0.1177(3) 0.4120(3) 0.0839(13) Uani 1.000000 .
H25 H 0.3019(3) -0.0926(3) 0.4481(3) 0.1007(16) Uiso 1.000000 R
C26 C 0.2341(6) -0.0651(6) 0.3452(5) 0.154(4) Uani 1.000000 .
H26a H 0.187(2) -0.085(3) 0.3094(15) 0.231(5) Uiso 1.000000 G
H26b H 0.229(4) -0.0074(9) 0.3567(9) 0.231(5) Uiso 1.000000 G
H26c H 0.271(2) -0.069(4) 0.327(3) 0.231(5) Uiso 1.000000 G
C27 C 0.2757(4) -0.2057(4) 0.3992(4) 0.117(2) Uani 1.000000 .
H27a H 0.294(3) -0.2365(12) 0.4438(7) 0.175(3) Uiso 1.000000 G
H27b H 0.2323(8) -0.2330(13) 0.364(2) 0.175(3) Uiso 1.000000 G
H27c H 0.313(2) -0.2038(4) 0.381(3) 0.175(3) Uiso 1.000000 G
Cu1 Cu 0.250000 0.250000 0.500000 0.0666(3) Uani 1.000000 S
F2 F 0.4499(10) -0.1937(5) 0.7004(8) 0.536(16) Uani 1.000000 .
F3 F 0.4828(9) -0.1061(10) 0.7801(8) 0.421(12) Uani 1.000000 .
N1 N 0.28032(17) -0.02571(18) 0.54171(17) 0.0574(7) Uani 1.000000 .
N2 N 0.35980(16) 0.07618(19) 0.57879(17) 0.0570(7) Uani 1.000000 .
S1 S 0.21885(6) 0.11994(6) 0.47798(7) 0.0729(4) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 F2 1.094(13) 2_656
B1 F2 1.094(13) .
B1 F3 1.76(5) 2_656
B1 F3 1.76(5) .
C1 N1 1.349(5) .
C1 N2 1.358(5) .
C1 S1 1.700(4) .
C2 H2 0.9300 .
C2 C3 1.341(6) .
C2 N1 1.391(5) .
C3 H3 0.9300 .
C3 N2 1.380(5) .
C4 C5 1.381(6) .
C4 C9 1.392(6) .
C4 N2 1.443(5) .
C5 C6 1.393(7) .
C5 C13 1.526(8) .
C6 H6 0.9300 .
C6 C7 1.347(9) .
C7 H7 0.9300 .
C7 C8 1.357(9) .
C8 H8 0.9300 .
C8 C9 1.414(7) .
C9 C10 1.508(7) .
C10 H10 0.9800 .
C10 C11 1.528(8) .
C10 C12 1.522(8) .
C11 H11a 0.9600 .
C11 H11b 0.9600 .
C11 H11c 0.9600 .
C12 H12a 0.9600 .
C12 H12b 0.9600 .
C12 H12c 0.9600 .
C13 H13 0.9800 .
C13 C14 1.531(10) .
C13 C15 1.516(9) .
C14 H14a 0.9600 .
C14 H14b 0.9600 .
C14 H14c 0.9600 .
C15 H15a 0.9600 .
C15 H15b 0.9600 .
C15 H15c 0.9600 .
C16 C17 1.390(6) .
C16 C21 1.406(6) .
C16 N1 1.446(5) .
C17 C18 1.388(7) .
C17 C25 1.517(7) .
C18 H18 0.9300 .
C18 C19 1.370(9) .
C19 H19 0.9300 .
C19 C20 1.352(9) .
C20 H20 0.9300 .
C20 C21 1.396(7) .
C21 C22 1.484(7) .
C22 H22 0.9800 .
C22 C23 1.495(9) .
C22 C24 1.508(9) .
C23 H23a 0.9600 .
C23 H23b 0.9600 .
C23 H23c 0.9600 .
C24 H24a 0.9600 .
C24 H24b 0.9600 .
C24 H24c 0.9600 .
C25 H25 0.9800 .
C25 C26 1.496(9) .
C25 C27 1.501(7) .
C26 H26a 0.9600 .
C26 H26b 0.9600 .
C26 H26c 0.9600 .
C27 H27a 0.9600 .
C27 H27b 0.9600 .
C27 H27c 0.9600 .
Cu1 S1 2.1501(9) .
Cu1 S1 2.1501(9) 7_556
F3 F3 1.63(3) 2_656

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
F2 B1 F2 163(6) . 2_656
F3 B1 F2 87(3) 2_656 2_656
F3 B1 F2 77(3) 2_656 .
F3 B1 F2 77(3) . 2_656
F3 B1 F2 87(3) . .
F3 B1 F3 55(2) . 2_656
N2 C1 N1 106.3(3) . .
S1 C1 N1 123.0(3) . .
S1 C1 N2 130.7(3) . .
C3 C2 H2 126.7(2) . .
N1 C2 H2 126.7(2) . .
N1 C2 C3 106.5(3) . .
H3 C3 C2 125.9(2) . .
N2 C3 C2 108.2(3) . .
N2 C3 H3 125.9(2) . .
C9 C4 C5 123.9(4) . .
N2 C4 C5 118.6(4) . .
N2 C4 C9 117.5(4) . .
C6 C5 C4 116.5(5) . .
C13 C5 C4 123.2(4) . .
C13 C5 C6 120.4(5) . .
H6 C6 C5 119.1(4) . .
C7 C6 C5 121.8(6) . .
C7 C6 H6 119.1(3) . .
H7 C7 C6 119.5(3) . .
C8 C7 C6 121.0(5) . .
C8 C7 H7 119.5(3) . .
H8 C8 C7 119.5(3) . .
C9 C8 C7 120.9(5) . .
C9 C8 H8 119.5(3) . .
C8 C9 C4 115.8(5) . .
C10 C9 C4 122.3(4) . .
C10 C9 C8 121.8(5) . .
H10 C10 C9 107.8(2) . .
C11 C10 C9 111.0(4) . .
C11 C10 H10 107.8(3) . .
C12 C10 C9 111.8(6) . .
C12 C10 H10 107.8(5) . .
C12 C10 C11 110.5(6) . .
H11a C11 C10 109.5 . .
H11b C11 C10 109.5 . .
H11b C11 H11a 109.5 . .
H11c C11 C10 109.5 . .
H11c C11 H11a 109.5 . .
H11c C11 H11b 109.5 . .
H12a C12 C10 109.5 . .
H12b C12 C10 109.5 . .
H12b C12 H12a 109.5 . .
H12c C12 C10 109.5 . .
H12c C12 H12a 109.5 . .
H12c C12 H12b 109.5 . .
H13 C13 C5 108.1(3) . .
C14 C13 C5 110.5(6) . .
C14 C13 H13 108.1(5) . .
C15 C13 C5 110.1(5) . .
C15 C13 H13 108.1(4) . .
C15 C13 C14 111.9(6) . .
H14a C14 C13 109.5 . .
H14b C14 C13 109.5 . .
H14b C14 H14a 109.5 . .
H14c C14 C13 109.5 . .
H14c C14 H14a 109.5 . .
H14c C14 H14b 109.5 . .
H15a C15 C13 109.5 . .
H15b C15 C13 109.5 . .
H15b C15 H15a 109.5 . .
H15c C15 C13 109.5 . .
H15c C15 H15a 109.5 . .
H15c C15 H15b 109.5 . .
C21 C16 C17 124.6(4) . .
N1 C16 C17 117.8(4) . .
N1 C16 C21 117.6(4) . .
C18 C17 C16 116.3(4) . .
C25 C17 C16 122.5(4) . .
C25 C17 C18 121.2(5) . .
H18 C18 C17 119.5(3) . .
C19 C18 C17 120.9(5) . .
C19 C18 H18 119.5(3) . .
H19 C19 C18 119.4(3) . .
C20 C19 C18 121.3(5) . .
C20 C19 H19 119.4(3) . .
H20 C20 C19 119.0(3) . .
C21 C20 C19 122.1(5) . .
C21 C20 H20 119.0(3) . .
C20 C21 C16 114.8(4) . .
C22 C21 C16 123.6(4) . .
C22 C21 C20 121.6(4) . .
H22 C22 C21 107.4(2) . .
C23 C22 C21 109.4(5) . .
C23 C22 H22 107.4(5) . .
C24 C22 C21 113.8(6) . .
C24 C22 H22 107.4(5) . .
C24 C22 C23 111.3(6) . .
H23a C23 C22 109.5 . .
H23b C23 C22 109.5 . .
H23b C23 H23a 109.5 . .
H23c C23 C22 109.5 . .
H23c C23 H23a 109.5 . .
H23c C23 H23b 109.5 . .
H24a C24 C22 109.5 . .
H24b C24 C22 109.5 . .
H24b C24 H24a 109.5 . .
H24c C24 C22 109.5 . .
H24c C24 H24a 109.5 . .
H24c C24 H24b 109.5 . .
H25 C25 C17 106.6(3) . .
C26 C25 C17 112.7(5) . .
C26 C25 H25 106.6(5) . .
C27 C25 C17 112.5(4) . .
C27 C25 H25 106.6(4) . .
C27 C25 C26 111.2(6) . .
H26a C26 C25 109.5 . .
H26b C26 C25 109.5 . .
H26b C26 H26a 109.5 . .
H26c C26 C25 109.5 . .
H26c C26 H26a 109.5 . .
H26c C26 H26b 109.5 . .
H27a C27 C25 109.5 . .
H27b C27 C25 109.5 . .
H27b C27 H27a 109.5 . .
H27c C27 C25 109.5 . .
H27c C27 H27a 109.5 . .
H27c C27 H27b 109.5 . .
S1 Cu1 S1 180.0 7_556 .
F3 F3 B1 62.3(11) 2_656 2_656
C2 N1 C1 109.9(3) . .
C16 N1 C1 124.2(3) . .
C16 N1 C2 125.9(3) . .
C3 N2 C1 109.1(3) . .
C4 N2 C1 125.8(3) . .
C4 N2 C3 125.0(3) . .
Cu1 S1 C1 109.65(13) . .

_chemical_name_systematic        5
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1407363'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_audit_creation_date             2015-04-04
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_formula_moiety         'C42 H48 Cu N4 Se2, Cl O4'
_chemical_formula_sum            'C42 H48 Cl Cu N4 O4 Se2'
_chemical_formula_weight         929.79
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'C24 H28 N2 Se Cu'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cl 0.36843 0.69943 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
O 0.05239 0.03377 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cu -1.96878 0.60861 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Se -0.79210 1.18296 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_cell_length_a                   8.3174(3)
_cell_length_b                   17.8053(5)
_cell_length_c                   28.9437(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4286.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4870
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      70.3040
_cell_measurement_theta_min      5.1790
_exptl_absorpt_coefficient_mu    3.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4407
_exptl_crystal_description       needle
_exptl_crystal_F_000             1887.5394
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11109
_diffrn_reflns_theta_full        71.047737
_diffrn_reflns_theta_max         71.05
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.8403
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -67.00  -34.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega -105.00  -72.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega  -82.00  -27.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -50.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
  4 omega    7.00   87.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
  5 omega   90.00  125.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega   18.00   57.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   61.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -27.0000  -36.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00   93.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
  9 omega   50.00   76.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   46.00   96.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00   94.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   41.00  137.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  -60.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1540326000
_diffrn_orient_matrix_UB_12      -0.0226117000
_diffrn_orient_matrix_UB_13      -0.0260490000
_diffrn_orient_matrix_UB_21      -0.1016535000
_diffrn_orient_matrix_UB_22      0.0218504000
_diffrn_orient_matrix_UB_23      0.0423277000
_diffrn_orient_matrix_UB_31      -0.0155520000
_diffrn_orient_matrix_UB_32      0.0806368000
_diffrn_orient_matrix_UB_33      -0.0188198000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.664
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              35
_reflns_limit_l_min              -35
_reflns_number_gt                6082
_reflns_number_total             6943
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.538678
_refine_diff_density_min         -0.521959
_refine_diff_density_rms         0.078127
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_d_res_high            0.815107
_refine_ls_d_res_low             14.471840
_refine_ls_goodness_of_fit_ref   1.034924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.055054
_refine_ls_R_factor_gt           0.048018
_refine_ls_restrained_S_all      1.034924
_refine_ls_shift/su_max          0.0054
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0852P)²+0.1159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.140271
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_refinement_flags_posn
Se1 Se -0.00330(8) 0.54215(3) 0.616658(18) 0.06818(18) Uani 1.000000 .
Se2 Se 0.41307(8) 0.38418(4) 0.636012(19) 0.07148(19) Uani 1.000000 .
Cu1 Cu 0.20901(10) 0.46585(4) 0.62782(3) 0.0662(2) Uani 1.000000 .
N3 N 0.4566(6) 0.4564(3) 0.72582(15) 0.0670(11) Uani 1.000000 .
N4 N 0.5633(7) 0.3458(3) 0.72019(16) 0.0756(14) Uani 1.000000 .
C1 C -0.0358(7) 0.5376(3) 0.55300(17) 0.0581(12) Uani 1.000000 .
C14 C 0.2240(7) 0.3978(3) 0.52310(18) 0.0646(13) Uani 1.000000 .
C13 C 0.0617(6) 0.4092(3) 0.53289(17) 0.0557(11) Uani 1.000000 .
N2 N -0.0078(6) 0.4811(2) 0.52279(14) 0.0608(10) Uani 1.000000 .
C16 C 0.1974(10) 0.2715(4) 0.5516(2) 0.0798(18) Uani 1.000000 .
N1 N -0.1027(6) 0.5937(2) 0.52886(15) 0.0657(11) Uani 1.000000 .
C5 C -0.0396(8) 0.7194(3) 0.5563(2) 0.0719(15) Uani 1.000000 .
C34 C 0.3626(7) 0.5232(3) 0.71672(17) 0.0626(13) Uani 1.000000 .
C39 C 0.4348(8) 0.5838(4) 0.6958(2) 0.0712(14) Uani 1.000000 .
C18 C -0.0349(8) 0.3530(3) 0.5507(2) 0.0678(14) Uani 1.000000 .
C35 C 0.2048(7) 0.5240(3) 0.73165(19) 0.0674(14) Uani 1.000000 .
C22 C 0.4774(7) 0.3975(3) 0.69649(17) 0.0591(12) Uani 1.000000 .
C29 C 0.8044(8) 0.1980(4) 0.6638(2) 0.0757(16) Uani 1.000000 .
H29 H 0.9102(8) 0.1905(4) 0.6523(2) 0.0909(19) Uiso 1.000000 R
C15 C 0.2878(8) 0.3274(3) 0.5328(2) 0.0742(16) Uani 1.000000 .
H15 H 0.3977(8) 0.3180(3) 0.5260(2) 0.0891(19) Uiso 1.000000 R
C26 C 0.4982(9) 0.2168(3) 0.6993(2) 0.0734(14) Uani 1.000000 .
C3 C -0.1173(9) 0.5726(3) 0.4832(2) 0.0799(17) Uani 1.000000 .
H3 H -0.1612(9) 0.6020(3) 0.4589(2) 0.096(2) Uiso 1.000000 R
C6 C -0.0895(10) 0.7857(3) 0.5762(2) 0.0795(17) Uani 1.000000 .
H6 H -0.0136(10) 0.8248(3) 0.5812(2) 0.095(2) Uiso 1.000000 R
C37 C 0.1832(9) 0.6507(4) 0.7022(2) 0.0777(17) Uani 1.000000 .
C2 C -0.0580(10) 0.5029(3) 0.47965(19) 0.0790(18) Uani 1.000000 .
H2 H -0.0518(10) 0.4737(3) 0.45221(19) 0.095(2) Uiso 1.000000 R
C24 C 0.5964(10) 0.3718(4) 0.7638(2) 0.090(2) Uani 1.000000 .
H24 H 0.6557(10) 0.3463(4) 0.7870(2) 0.108(2) Uiso 1.000000 R
C30 C 0.7647(8) 0.2670(3) 0.6839(2) 0.0686(14) Uani 1.000000 .
C38 C 0.3409(9) 0.6473(3) 0.6884(2) 0.0811(18) Uani 1.000000 .
H38 H 0.3872(9) 0.6895(3) 0.6734(2) 0.097(2) Uiso 1.000000 R
C17 C 0.0376(11) 0.2831(3) 0.5594(2) 0.084(2) Uani 1.000000 .
H17 H -0.0262(11) 0.2430(3) 0.5709(2) 0.100(2) Uiso 1.000000 R
C7 C -0.2476(10) 0.7966(3) 0.5891(2) 0.0828(18) Uani 1.000000 .
C42 C 0.0832(12) 0.7199(4) 0.6921(3) 0.119(3) Uani 1.000000 .
H42a H 0.032(7) 0.738(3) 0.7206(6) 0.179(5) Uiso 1.000000 G
H42b H 0.153(2) 0.7596(15) 0.680(2) 0.179(5) Uiso 1.000000 G
H42c H -0.000(6) 0.7075(11) 0.669(2) 0.179(5) Uiso 1.000000 G
C25 C 0.6097(8) 0.2741(3) 0.70093(18) 0.0652(13) Uani 1.000000 .
C31 C 0.8822(10) 0.3310(4) 0.6850(3) 0.099(2) Uani 1.000000 .
H31a H 0.921(6) 0.338(2) 0.7166(5) 0.149(3) Uiso 1.000000 G
H31b H 0.973(4) 0.3195(16) 0.6647(17) 0.149(3) Uiso 1.000000 G
H31c H 0.829(2) 0.3769(8) 0.674(2) 0.149(3) Uiso 1.000000 G
C9 C -0.3147(8) 0.6731(3) 0.5597(2) 0.0763(16) Uani 1.000000 .
C11 C 0.1364(9) 0.7066(4) 0.5452(3) 0.098(2) Uani 1.000000 .
H11a H 0.1920(18) 0.7551(5) 0.544(2) 0.147(3) Uiso 1.000000 G
H11b H 0.185(2) 0.676(3) 0.5694(12) 0.147(3) Uiso 1.000000 G
H11c H 0.1457(9) 0.681(3) 0.5154(11) 0.147(3) Uiso 1.000000 G
C21 C 0.3304(9) 0.4595(4) 0.5037(2) 0.0899(19) Uani 1.000000 .
H21a H 0.324(5) 0.459(2) 0.4699(3) 0.135(3) Uiso 1.000000 G
H21b H 0.294(4) 0.5083(5) 0.5154(15) 0.135(3) Uiso 1.000000 G
H21c H 0.4419(14) 0.4509(17) 0.5133(16) 0.135(3) Uiso 1.000000 G
C20 C 0.2740(16) 0.1969(4) 0.5648(3) 0.132(4) Uani 1.000000 .
H20a H 0.311(9) 0.171(2) 0.5368(4) 0.198(6) Uiso 1.000000 G
H20b H 0.366(6) 0.2060(5) 0.585(2) 0.198(6) Uiso 1.000000 G
H20c H 0.195(3) 0.1655(18) 0.581(3) 0.198(6) Uiso 1.000000 G
C27 C 0.5442(9) 0.1506(3) 0.6783(2) 0.0765(17) Uani 1.000000 .
H27 H 0.4691(9) 0.1105(3) 0.6765(2) 0.092(2) Uiso 1.000000 R
C36 C 0.1170(8) 0.5889(4) 0.7244(2) 0.0799(18) Uani 1.000000 .
H36 H 0.0089(8) 0.5913(4) 0.7349(2) 0.096(2) Uiso 1.000000 R
C8 C -0.3588(9) 0.7414(4) 0.5796(2) 0.0854(19) Uani 1.000000 .
H8 H -0.4687(9) 0.7500(4) 0.5868(2) 0.102(2) Uiso 1.000000 R
C40 C 0.6091(9) 0.5807(5) 0.6799(3) 0.101(2) Uani 1.000000 .
H40a H 0.6796(11) 0.574(3) 0.7067(4) 0.152(4) Uiso 1.000000 G
H40b H 0.6234(19) 0.538(2) 0.6587(17) 0.152(4) Uiso 1.000000 G
H40c H 0.637(2) 0.6275(15) 0.6640(19) 0.152(4) Uiso 1.000000 G
C12 C -0.2953(13) 0.8708(4) 0.6110(3) 0.120(3) Uani 1.000000 .
H12a H -0.239(8) 0.877(2) 0.6405(15) 0.180(5) Uiso 1.000000 G
H12b H -0.266(9) 0.9122(5) 0.5903(14) 0.180(5) Uiso 1.000000 G
H12c H -0.412(2) 0.8715(19) 0.616(3) 0.180(5) Uiso 1.000000 G
Cl1 Cl 0.6944(2) 0.52650(15) 0.36855(6) 0.1038(6) Uani 1.000000 .
C32 C 0.7395(13) 0.0686(4) 0.6350(3) 0.115(3) Uani 1.000000 .
H32a H 0.804(7) 0.0808(5) 0.6076(14) 0.173(4) Uiso 1.000000 G
H32b H 0.802(7) 0.0364(18) 0.6557(9) 0.173(4) Uiso 1.000000 G
H32c H 0.6416(13) 0.042(2) 0.626(2) 0.173(4) Uiso 1.000000 G
C28 C 0.6942(9) 0.1409(3) 0.6602(2) 0.0740(16) Uani 1.000000 .
C23 C 0.5292(10) 0.4403(4) 0.7674(2) 0.091(2) Uani 1.000000 .
H23 H 0.5314(10) 0.4719(4) 0.7939(2) 0.109(3) Uiso 1.000000 R
C4 C -0.1544(7) 0.6641(3) 0.54861(19) 0.0623(13) Uani 1.000000 .
O4 O 0.6085(8) 0.5147(5) 0.4098(2) 0.160(3) Uani 1.000000 .
O3 O 0.8547(8) 0.5130(6) 0.3749(2) 0.170(4) Uani 1.000000 .
O2 O 0.6542(14) 0.4790(10) 0.3329(3) 0.279(8) Uani 1.000000 .
C19 C -0.2111(9) 0.3642(5) 0.5587(3) 0.097(2) Uani 1.000000 .
H19a H -0.2269(9) 0.397(3) 0.5854(13) 0.146(3) Uiso 1.000000 G
H19b H -0.2597(16) 0.387(3) 0.5313(8) 0.146(3) Uiso 1.000000 G
H19c H -0.2622(15) 0.3156(6) 0.565(2) 0.146(3) Uiso 1.000000 G
C10 C -0.4356(9) 0.6125(4) 0.5503(3) 0.103(3) Uani 1.000000 .
H10a H -0.399(4) 0.5653(9) 0.5641(19) 0.154(4) Uiso 1.000000 G
H10b H -0.539(2) 0.6266(16) 0.5639(19) 0.154(4) Uiso 1.000000 G
H10c H -0.448(6) 0.606(2) 0.5169(3) 0.154(4) Uiso 1.000000 G
C41 C 0.1303(10) 0.4573(4) 0.7547(3) 0.097(2) Uani 1.000000 .
H41a H 0.154(6) 0.4120(7) 0.7367(12) 0.146(3) Uiso 1.000000 G
H41b H 0.175(6) 0.452(2) 0.7859(9) 0.146(3) Uiso 1.000000 G
H41c H 0.0137(13) 0.4644(16) 0.7567(19) 0.146(3) Uiso 1.000000 G
C33 C 0.3307(10) 0.2264(5) 0.7179(3) 0.108(3) Uani 1.000000 .
H33a H 0.3360(10) 0.242(4) 0.7504(7) 0.162(4) Uiso 1.000000 G
H33b H 0.275(3) 0.265(3) 0.7000(15) 0.162(4) Uiso 1.000000 G
H33c H 0.272(3) 0.1788(11) 0.715(2) 0.162(4) Uiso 1.000000 G
O1 O 0.675(2) 0.5949(6) 0.3565(5) 0.371(13) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 Cu1 2.2513(9) .
Se1 C1 1.864(5) .
Se2 Cu1 2.2475(9) .
Se2 C22 1.846(5) .
N3 C34 1.448(7) .
N3 C22 1.360(6) .
N3 C23 1.376(7) .
N4 C22 1.352(7) .
N4 C24 1.372(7) .
N4 C25 1.446(7) .
C1 N2 1.352(6) .
C1 N1 1.341(6) .
C14 C13 1.394(8) .
C14 C15 1.389(8) .
C14 C21 1.519(8) .
C13 N2 1.436(6) .
C13 C18 1.383(8) .
N2 C2 1.372(7) .
C16 C15 1.361(9) .
C16 C17 1.363(11) .
C16 C20 1.523(9) .
N1 C3 1.378(7) .
N1 C4 1.444(7) .
C5 C6 1.379(8) .
C5 C11 1.516(10) .
C5 C4 1.389(9) .
C34 C39 1.375(8) .
C34 C35 1.382(9) .
C39 C38 1.392(9) .
C39 C40 1.523(10) .
C18 C17 1.405(9) .
C18 C19 1.498(10) .
C35 C36 1.383(9) .
C35 C41 1.496(9) .
C29 H29 0.9500 .
C29 C30 1.399(8) .
C29 C28 1.373(9) .
C15 H15 0.9500 .
C26 C25 1.380(9) .
C26 C27 1.379(8) .
C26 C33 1.503(10) .
C3 H3 0.9500 .
C3 C2 1.341(8) .
C6 H6 0.9500 .
C6 C7 1.380(11) .
C37 C38 1.372(10) .
C37 C42 1.516(10) .
C37 C36 1.389(10) .
C2 H2 0.9500 .
C24 H24 0.9500 .
C24 C23 1.346(9) .
C30 C25 1.385(9) .
C30 C31 1.501(9) .
C38 H38 0.9500 .
C17 H17 0.9500 .
C7 C8 1.378(10) .
C7 C12 1.520(9) .
C42 H42a 0.9800 .
C42 H42b 0.9800 .
C42 H42c 0.9800 .
C31 H31a 0.9800 .
C31 H31b 0.9800 .
C31 H31c 0.9800 .
C9 C8 1.394(9) .
C9 C4 1.381(9) .
C9 C10 1.500(9) .
C11 H11a 0.9800 .
C11 H11b 0.9800 .
C11 H11c 0.9800 .
C21 H21a 0.9800 .
C21 H21b 0.9800 .
C21 H21c 0.9800 .
C20 H20a 0.9800 .
C20 H20b 0.9800 .
C20 H20c 0.9800 .
C27 H27 0.9500 .
C27 C28 1.365(10) .
C36 H36 0.9500 .
C8 H8 0.9500 .
C40 H40a 0.9800 .
C40 H40b 0.9800 .
C40 H40c 0.9800 .
C12 H12a 0.9800 .
C12 H12b 0.9800 .
C12 H12c 0.9800 .
Cl1 O4 1.408(6) .
Cl1 O3 1.367(7) .
Cl1 O2 1.377(11) .
Cl1 O1 1.277(9) .
C32 H32a 0.9800 .
C32 H32b 0.9800 .
C32 H32c 0.9800 .
C32 C28 1.527(9) .
C23 H23 0.9500 .
C19 H19a 0.9800 .
C19 H19b 0.9800 .
C19 H19c 0.9800 .
C10 H10a 0.9800 .
C10 H10b 0.9800 .
C10 H10c 0.9800 .
C41 H41a 0.9800 .
C41 H41b 0.9800 .
C41 H41c 0.9800 .
C33 H33a 0.9800 .
C33 H33b 0.9800 .
C33 H33c 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
C1 Se1 Cu1 103.23(15) . .
C22 Se2 Cu1 103.65(16) . .
Se2 Cu1 Se1 176.29(4) . .
C22 N3 C34 126.1(4) . .
C23 N3 C34 124.5(5) . .
C23 N3 C22 109.3(5) . .
C24 N4 C22 110.1(5) . .
C25 N4 C22 123.1(4) . .
C25 N4 C24 126.8(5) . .
N2 C1 Se1 130.3(4) . .
N1 C1 Se1 122.9(4) . .
N1 C1 N2 106.8(4) . .
C15 C14 C13 117.4(6) . .
C21 C14 C13 122.3(5) . .
C21 C14 C15 120.3(6) . .
N2 C13 C14 118.6(5) . .
C18 C13 C14 122.3(5) . .
C18 C13 N2 119.2(5) . .
C13 N2 C1 126.9(4) . .
C2 N2 C1 109.1(4) . .
C2 N2 C13 124.0(4) . .
C17 C16 C15 119.6(6) . .
C20 C16 C15 120.5(8) . .
C20 C16 C17 119.9(8) . .
C3 N1 C1 109.5(4) . .
C4 N1 C1 124.4(4) . .
C4 N1 C3 126.1(5) . .
C11 C5 C6 120.6(7) . .
C4 C5 C6 117.8(6) . .
C4 C5 C11 121.6(6) . .
C39 C34 N3 119.3(6) . .
C35 C34 N3 117.7(5) . .
C35 C34 C39 123.0(6) . .
C38 C39 C34 117.4(6) . .
C40 C39 C34 121.4(6) . .
C40 C39 C38 121.2(7) . .
C17 C18 C13 117.2(6) . .
C19 C18 C13 122.0(6) . .
C19 C18 C17 120.7(7) . .
C36 C35 C34 117.6(6) . .
C41 C35 C34 121.6(6) . .
C41 C35 C36 120.8(6) . .
N3 C22 Se2 130.8(4) . .
N4 C22 Se2 123.2(4) . .
N4 C22 N3 106.0(4) . .
C30 C29 H29 119.2(4) . .
C28 C29 H29 119.2(4) . .
C28 C29 C30 121.6(6) . .
C16 C15 C14 121.9(6) . .
H15 C15 C14 119.0(4) . .
H15 C15 C16 119.0(4) . .
C27 C26 C25 117.4(6) . .
C33 C26 C25 121.8(6) . .
C33 C26 C27 120.8(7) . .
H3 C3 N1 126.5(3) . .
C2 C3 N1 107.1(5) . .
C2 C3 H3 126.5(3) . .
H6 C6 C5 119.3(4) . .
C7 C6 C5 121.3(7) . .
C7 C6 H6 119.3(4) . .
C42 C37 C38 120.3(8) . .
C36 C37 C38 118.6(6) . .
C36 C37 C42 121.1(7) . .
C3 C2 N2 107.6(5) . .
H2 C2 N2 126.2(3) . .
H2 C2 C3 126.2(3) . .
H24 C24 N4 126.4(4) . .
C23 C24 N4 107.1(6) . .
C23 C24 H24 126.4(4) . .
C25 C30 C29 116.6(6) . .
C31 C30 C29 121.4(7) . .
C31 C30 C25 122.0(6) . .
C37 C38 C39 121.8(7) . .
H38 C38 C39 119.1(4) . .
H38 C38 C37 119.1(4) . .
C18 C17 C16 121.5(7) . .
H17 C17 C16 119.3(4) . .
H17 C17 C18 119.3(4) . .
C8 C7 C6 119.1(6) . .
C12 C7 C6 118.9(7) . .
C12 C7 C8 121.9(7) . .
H42a C42 C37 109.5 . .
H42b C42 C37 109.5 . .
H42b C42 H42a 109.5 . .
H42c C42 C37 109.5 . .
H42c C42 H42a 109.5 . .
H42c C42 H42b 109.5 . .
C26 C25 N4 119.1(6) . .
C30 C25 N4 117.8(6) . .
C30 C25 C26 123.1(5) . .
H31a C31 C30 109.5 . .
H31b C31 C30 109.5 . .
H31b C31 H31a 109.5 . .
H31c C31 C30 109.5 . .
H31c C31 H31a 109.5 . .
H31c C31 H31b 109.5 . .
C4 C9 C8 116.8(6) . .
C10 C9 C8 121.6(7) . .
C10 C9 C4 121.5(6) . .
H11a C11 C5 109.5 . .
H11b C11 C5 109.5 . .
H11b C11 H11a 109.5 . .
H11c C11 C5 109.5 . .
H11c C11 H11a 109.5 . .
H11c C11 H11b 109.5 . .
H21a C21 C14 109.5 . .
H21b C21 C14 109.5 . .
H21b C21 H21a 109.5 . .
H21c C21 C14 109.5 . .
H21c C21 H21a 109.5 . .
H21c C21 H21b 109.5 . .
H20a C20 C16 109.5 . .
H20b C20 C16 109.5 . .
H20b C20 H20a 109.5 . .
H20c C20 C16 109.5 . .
H20c C20 H20a 109.5 . .
H20c C20 H20b 109.5 . .
H27 C27 C26 119.0(4) . .
C28 C27 C26 122.1(6) . .
C28 C27 H27 119.0(4) . .
C37 C36 C35 121.5(6) . .
H36 C36 C35 119.2(4) . .
H36 C36 C37 119.2(4) . .
C9 C8 C7 121.8(7) . .
H8 C8 C7 119.1(4) . .
H8 C8 C9 119.1(4) . .
H40a C40 C39 109.5 . .
H40b C40 C39 109.5 . .
H40b C40 H40a 109.5 . .
H40c C40 C39 109.5 . .
H40c C40 H40a 109.5 . .
H40c C40 H40b 109.5 . .
H12a C12 C7 109.5 . .
H12b C12 C7 109.5 . .
H12b C12 H12a 109.5 . .
H12c C12 C7 109.5 . .
H12c C12 H12a 109.5 . .
H12c C12 H12b 109.5 . .
O3 Cl1 O4 110.8(4) . .
O2 Cl1 O4 115.0(6) . .
O2 Cl1 O3 103.3(7) . .
O1 Cl1 O4 107.9(6) . .
O1 Cl1 O3 109.2(11) . .
O1 Cl1 O2 110.5(11) . .
H32b C32 H32a 109.5 . .
H32c C32 H32a 109.5 . .
H32c C32 H32b 109.5 . .
C28 C32 H32a 109.5 . .
C28 C32 H32b 109.5 . .
C28 C32 H32c 109.5 . .
C27 C28 C29 119.2(6) . .
C32 C28 C29 119.7(7) . .
C32 C28 C27 121.1(7) . .
C24 C23 N3 107.6(5) . .
H23 C23 N3 126.2(3) . .
H23 C23 C24 126.2(4) . .
C5 C4 N1 118.3(5) . .
C9 C4 N1 118.7(5) . .
C9 C4 C5 123.0(5) . .
H19a C19 C18 109.5 . .
H19b C19 C18 109.5 . .
H19b C19 H19a 109.5 . .
H19c C19 C18 109.5 . .
H19c C19 H19a 109.5 . .
H19c C19 H19b 109.5 . .
H10a C10 C9 109.5 . .
H10b C10 C9 109.5 . .
H10b C10 H10a 109.5 . .
H10c C10 C9 109.5 . .
H10c C10 H10a 109.5 . .
H10c C10 H10b 109.5 . .
H41a C41 C35 109.5 . .
H41b C41 C35 109.5 . .
H41b C41 H41a 109.5 . .
H41c C41 C35 109.5 . .
H41c C41 H41a 109.5 . .
H41c C41 H41b 109.5 . .
H33a C33 C26 109.5 . .
H33b C33 C26 109.5 . .
H33b C33 H33a 109.5 . .
H33c C33 C26 109.5 . .
H33c C33 H33a 109.5 . .
H33c C33 H33b 109.5 . .

_chemical_name_systematic        4
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1407364'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_audit_creation_date             2015-04-04
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_formula_moiety         'C42 H48 Cu N4 S2, Cl O4'
_chemical_formula_sum            'C42 H48 Cl Cu N4 O4 S2'
_chemical_formula_weight         835.96
_chemical_oxdiff_formula         'C21 H28 N2 Se Cu Cl O4'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cl 0.36843 0.69943 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
O 0.05239 0.03377 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
S 0.33537 0.55136 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cu -1.96878 0.60861 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_cell_length_a                   21.1509(9)
_cell_length_b                   8.2603(3)
_cell_length_c                   24.586(1)
_cell_angle_alpha                90
_cell_angle_beta                 101.678(4)
_cell_angle_gamma                90
_cell_volume                     4206.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2897
_cell_measurement_temperature    298
_cell_measurement_theta_max      68.8050
_cell_measurement_theta_min      4.2710
_exptl_absorpt_coefficient_mu    2.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3200
_exptl_crystal_description       block
_exptl_crystal_F_000             1752.6134
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8849
_diffrn_reflns_theta_full        70.698736
_diffrn_reflns_theta_max         70.70
_diffrn_reflns_theta_min         3.67
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9838
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   -5.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega -106.00  -60.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -12.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega  -69.00  -34.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega  -13.00   58.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000  -30.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega   69.00  101.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega  -17.00   72.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000   50.0000 89

#__ type_ start__ end____ width___ exp.time_
  7 omega  -15.00   49.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   93.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  150.0000 55

#__ type_ start__ end____ width___ exp.time_
  9 omega   57.00   90.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
 10 omega   65.00  124.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   94.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega  113.00  147.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
 13 omega   45.00   88.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   90.0000 43

#__ type_ start__ end____ width___ exp.time_
 14 omega   67.00  103.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   93.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   50.0000 53

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   88.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00  108.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
 18 omega  120.00  175.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
 19 omega   79.00  107.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0640382000
_diffrn_orient_matrix_UB_12      -0.0909756000
_diffrn_orient_matrix_UB_13      0.0200677000
_diffrn_orient_matrix_UB_21      -0.0319906000
_diffrn_orient_matrix_UB_22      -0.1582014000
_diffrn_orient_matrix_UB_23      -0.0248951000
_diffrn_orient_matrix_UB_31      0.0201546000
_diffrn_orient_matrix_UB_32      0.0379551000
_diffrn_orient_matrix_UB_33      -0.0554678000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -25
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                2949
_reflns_number_total             3969
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.307960
_refine_diff_density_min         -0.342279
_refine_diff_density_rms         0.060013
_refine_ls_d_res_high            0.816831
_refine_ls_d_res_low             12.038546
_refine_ls_goodness_of_fit_ref   1.029696
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.064249
_refine_ls_R_factor_gt           0.048088
_refine_ls_restrained_S_all      1.029696
_refine_ls_shift/su_max          0.0018
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²+0.3974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.145660
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_refinement_flags_posn
C1 C 0.29519(12) 0.4998(3) 0.09411(11) 0.0629(6) Uani 1.000000 .
C2 C 0.35709(14) 0.4028(4) 0.17171(14) 0.0840(9) Uani 1.000000 .
H2 H 0.36947(14) 0.3537(4) 0.20629(14) 0.1008(11) Uiso 1.000000 R
C3 C 0.39632(14) 0.4628(4) 0.14107(13) 0.0819(9) Uani 1.000000 .
H3 H 0.44119(14) 0.4638(4) 0.15030(13) 0.0983(11) Uiso 1.000000 R
C4 C 0.38314(12) 0.5959(4) 0.04801(11) 0.0633(6) Uani 1.000000 .
C5 C 0.40080(12) 0.7574(3) 0.05159(12) 0.0648(7) Uani 1.000000 .
C6 C 0.42489(13) 0.8224(4) 0.00776(13) 0.0727(7) Uani 1.000000 .
H6 H 0.43722(13) 0.9307(4) 0.00934(13) 0.0873(9) Uiso 1.000000 R
C7 C 0.43110(14) 0.7326(5) -0.03765(13) 0.0792(9) Uani 1.000000 .
C8 C 0.41480(16) 0.5714(5) -0.03889(14) 0.0872(9) Uani 1.000000 .
H8 H 0.42048(16) 0.5091(5) -0.06904(14) 0.1047(11) Uiso 1.000000 R
C9 C 0.39019(15) 0.4983(4) 0.00315(13) 0.0763(8) Uani 1.000000 .
C10 C 0.3714(2) 0.3218(4) 0.00042(18) 0.1073(12) Uani 1.000000 .
H10a H 0.3925(12) 0.2683(9) 0.0338(6) 0.1609(18) Uiso 1.000000 G
H10b H 0.3255(3) 0.3125(4) -0.0034(13) 0.1609(18) Uiso 1.000000 G
H10c H 0.3842(14) 0.2721(10) -0.0310(8) 0.1609(18) Uiso 1.000000 G
C11 C 0.39388(17) 0.8592(4) 0.10078(15) 0.0908(10) Uani 1.000000 .
H11a H 0.3533(6) 0.836(2) 0.1109(7) 0.1362(14) Uiso 1.000000 G
H11b H 0.4284(8) 0.835(2) 0.1315(4) 0.1362(14) Uiso 1.000000 G
H11c H 0.3955(13) 0.9717(4) 0.0914(4) 0.1362(14) Uiso 1.000000 G
C12 C 0.45501(19) 0.8112(6) -0.08579(16) 0.1188(15) Uani 1.000000 .
H12a H 0.4283(11) 0.903(3) -0.0990(10) 0.178(2) Uiso 1.000000 G
H12b H 0.4988(6) 0.846(4) -0.0734(4) 0.178(2) Uiso 1.000000 G
H12c H 0.4530(16) 0.7340(14) -0.1153(6) 0.178(2) Uiso 1.000000 G
C13 C 0.23673(13) 0.3735(3) 0.16114(11) 0.0640(6) Uani 1.000000 .
C14 C 0.20086(14) 0.4854(3) 0.18422(12) 0.0693(7) Uani 1.000000 .
C15 C 0.14631(15) 0.4303(4) 0.20097(13) 0.0770(8) Uani 1.000000 .
H15 H 0.12145(15) 0.5033(4) 0.21641(13) 0.0923(10) Uiso 1.000000 R
C16 C 0.12740(15) 0.2698(4) 0.19550(15) 0.0790(8) Uani 1.000000 .
C17 C 0.16501(15) 0.1627(4) 0.17293(13) 0.0769(8) Uani 1.000000 .
H17 H 0.15289(15) 0.0544(4) 0.16941(13) 0.0923(9) Uiso 1.000000 R
C18 C 0.22039(15) 0.2115(4) 0.15529(13) 0.0721(7) Uani 1.000000 .
C19 C 0.2609(2) 0.0911(5) 0.13079(17) 0.1021(12) Uani 1.000000 .
H19a H 0.2699(12) 0.1337(16) 0.0968(7) 0.1531(17) Uiso 1.000000 G
H19b H 0.3007(7) 0.072(3) 0.1567(5) 0.1531(17) Uiso 1.000000 G
H19c H 0.2377(6) -0.0090(13) 0.1233(12) 0.1531(17) Uiso 1.000000 G
C20 C 0.21932(18) 0.6620(4) 0.18956(16) 0.0940(10) Uani 1.000000 .
H20a H 0.2633(5) 0.6719(4) 0.2091(10) 0.1410(15) Uiso 1.000000 G
H20b H 0.2150(13) 0.7087(9) 0.15324(17) 0.1410(15) Uiso 1.000000 G
H20c H 0.1915(9) 0.7177(8) 0.2097(10) 0.1410(15) Uiso 1.000000 G
C21 C 0.06621(19) 0.2166(5) 0.2139(2) 0.1102(13) Uani 1.000000 .
H21a H 0.0734(6) 0.217(4) 0.2537(2) 0.165(2) Uiso 1.000000 G
H21b H 0.0317(5) 0.290(3) 0.1991(12) 0.165(2) Uiso 1.000000 G
H21c H 0.0549(10) 0.1091(17) 0.2004(13) 0.165(2) Uiso 1.000000 G
Cl1 Cl 0.000000 0.69052(12) 0.250000 0.0708(3) Uani 1.000000 S
Cu1 Cu 0.250000 0.750000 0.000000 0.0695(2) Uani 1.000000 S
N1 N 0.29422(10) 0.4261(3) 0.14298(10) 0.0695(6) Uani 1.000000 .
N2 N 0.35852(10) 0.5238(3) 0.09288(10) 0.0672(6) Uani 1.000000 .
O1 O 0.03776(14) 0.7897(4) 0.22241(11) 0.1251(10) Uani 1.000000 .
O2 O 0.04150(13) 0.5943(3) 0.28972(11) 0.1120(9) Uani 1.000000 .
S1 S 0.22751(3) 0.54547(10) 0.04628(3) 0.0767(3) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.351(3) .
C1 N2 1.360(3) .
C1 S1 1.701(3) .
C2 H2 0.9300 .
C2 C3 1.325(4) .
C2 N1 1.387(3) .
C3 H3 0.9300 .
C3 N2 1.383(4) .
C4 C5 1.383(4) .
C4 C9 1.399(4) .
C4 N2 1.441(3) .
C5 C6 1.390(4) .
C5 C11 1.504(4) .
C6 H6 0.9300 .
C6 C7 1.368(4) .
C7 C8 1.374(5) .
C7 C12 1.523(4) .
C8 H8 0.9300 .
C8 C9 1.386(5) .
C9 C10 1.509(5) .
C10 H10a 0.9600 .
C10 H10b 0.9600 .
C10 H10c 0.9600 .
C11 H11a 0.9600 .
C11 H11b 0.9600 .
C11 H11c 0.9600 .
C12 H12a 0.9600 .
C12 H12b 0.9600 .
C12 H12c 0.9600 .
C13 C14 1.388(4) .
C13 C18 1.383(4) .
C13 N1 1.445(3) .
C14 C15 1.378(4) .
C14 C20 1.509(4) .
C15 H15 0.9300 .
C15 C16 1.384(4) .
C16 C17 1.379(4) .
C16 C21 1.519(5) .
C17 H17 0.9300 .
C17 C18 1.388(4) .
C18 C19 1.515(4) .
C19 H19a 0.9600 .
C19 H19b 0.9600 .
C19 H19c 0.9600 .
C20 H20a 0.9600 .
C20 H20b 0.9600 .
C20 H20c 0.9600 .
C21 H21a 0.9600 .
C21 H21b 0.9600 .
C21 H21c 0.9600 .
Cl1 O1 1.410(3) .
Cl1 O1 1.410(3) 2
Cl1 O2 1.417(2) .
Cl1 O2 1.417(2) 2
Cu1 S1 2.1434(7) .
Cu1 S1 2.1434(7) 7_565

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
N2 C1 N1 106.1(2) . .
S1 C1 N1 123.6(2) . .
S1 C1 N2 130.3(2) . .
C3 C2 H2 126.14(17) . .
N1 C2 H2 126.14(16) . .
N1 C2 C3 107.7(3) . .
H3 C3 C2 126.17(17) . .
N2 C3 C2 107.7(2) . .
N2 C3 H3 126.17(16) . .
C9 C4 C5 122.4(3) . .
N2 C4 C5 119.0(3) . .
N2 C4 C9 118.6(3) . .
C6 C5 C4 117.4(3) . .
C11 C5 C4 121.4(3) . .
C11 C5 C6 121.2(3) . .
H6 C6 C5 118.88(18) . .
C7 C6 C5 122.2(3) . .
C7 C6 H6 118.88(19) . .
C8 C7 C6 118.6(3) . .
C12 C7 C6 120.3(3) . .
C12 C7 C8 121.1(3) . .
H8 C8 C7 118.8(2) . .
C9 C8 C7 122.4(3) . .
C9 C8 H8 118.8(2) . .
C8 C9 C4 116.9(3) . .
C10 C9 C4 121.5(3) . .
C10 C9 C8 121.5(3) . .
H10a C10 C9 109.5 . .
H10b C10 C9 109.5 . .
H10b C10 H10a 109.5 . .
H10c C10 C9 109.5 . .
H10c C10 H10a 109.5 . .
H10c C10 H10b 109.5 . .
H11a C11 C5 109.5 . .
H11b C11 C5 109.5 . .
H11b C11 H11a 109.5 . .
H11c C11 C5 109.5 . .
H11c C11 H11a 109.5 . .
H11c C11 H11b 109.5 . .
H12a C12 C7 109.5 . .
H12b C12 C7 109.5 . .
H12b C12 H12a 109.5 . .
H12c C12 C7 109.5 . .
H12c C12 H12a 109.5 . .
H12c C12 H12b 109.5 . .
C18 C13 C14 122.8(3) . .
N1 C13 C14 119.4(3) . .
N1 C13 C18 117.9(3) . .
C15 C14 C13 117.5(3) . .
C20 C14 C13 121.7(3) . .
C20 C14 C15 120.7(3) . .
H15 C15 C14 118.99(18) . .
C16 C15 C14 122.0(3) . .
C16 C15 H15 118.99(19) . .
C17 C16 C15 118.3(3) . .
C21 C16 C15 119.7(3) . .
C21 C16 C17 122.0(3) . .
H17 C17 C16 118.95(18) . .
C18 C17 C16 122.1(3) . .
C18 C17 H17 118.95(18) . .
C17 C18 C13 117.2(3) . .
C19 C18 C13 121.8(3) . .
C19 C18 C17 121.0(3) . .
H19a C19 C18 109.5 . .
H19b C19 C18 109.5 . .
H19b C19 H19a 109.5 . .
H19c C19 C18 109.5 . .
H19c C19 H19a 109.5 . .
H19c C19 H19b 109.5 . .
H20a C20 C14 109.5 . .
H20b C20 C14 109.5 . .
H20b C20 H20a 109.5 . .
H20c C20 C14 109.5 . .
H20c C20 H20a 109.5 . .
H20c C20 H20b 109.5 . .
H21a C21 C16 109.5 . .
H21b C21 C16 109.5 . .
H21b C21 H21a 109.5 . .
H21c C21 C16 109.5 . .
H21c C21 H21a 109.5 . .
H21c C21 H21b 109.5 . .
O1 Cl1 O1 109.0(3) . 2
O2 Cl1 O1 108.96(18) . .
O2 Cl1 O1 109.04(16) . 2
O2 Cl1 O1 108.96(18) 2 2
O2 Cl1 O1 109.04(16) 2 .
O2 Cl1 O2 111.8(2) . 2
S1 Cu1 S1 180.0 . 7_565
C2 N1 C1 109.3(2) . .
C13 N1 C1 125.2(2) . .
C13 N1 C2 125.5(2) . .
C3 N2 C1 109.2(2) . .
C4 N2 C1 126.0(2) . .
C4 N2 C3 124.8(2) . .
Cu1 S1 C1 107.19(9) 7_565 .

_chemical_name_systematic        3
####################################################################### 
# 
# 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 1407365'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_audit_creation_date             2015-04-05
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_formula_moiety         'C54 H72 Cu N4 Se2, Cl O4'
_chemical_formula_sum            'C54 H72 Cl Cu N4 O4 Se2'
_chemical_formula_weight         1098.12
_chemical_oxdiff_formula         'C48 H56 N4 Se2 Cl O4 Cu'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cl 0.36843 0.69943 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
O 0.05239 0.03377 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cu -1.96878 0.60861 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Se -0.79210 1.18296 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_cell_length_a                   19.5343(15)
_cell_length_b                   16.1976(6)
_cell_length_c                   21.4008(15)
_cell_angle_alpha                90
_cell_angle_beta                 121.691(10)
_cell_angle_gamma                90
_cell_volume                     5761.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4657
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.1731
_cell_measurement_theta_min      3.6886
_exptl_absorpt_coefficient_mu    2.744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2658
_exptl_crystal_description       block
_exptl_crystal_F_000             2272.4086
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10957
_diffrn_reflns_theta_full        71.312971
_diffrn_reflns_theta_max         71.31
_diffrn_reflns_theta_min         3.69
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.978257
_diffrn_measured_fraction_theta_max 0.978257
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   44.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   26.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -46.00  -21.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega -113.00  -11.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
  5 omega  -92.00  -65.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  125.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -10.00   30.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
  7 omega -118.00  -34.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   89.00  117.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -       55.1553   38.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   58.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -       55.1553   38.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega  100.00  146.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105  111.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
 11 omega   55.00   89.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105 -111.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 12 omega   95.00  132.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105   38.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
 13 omega  109.00  170.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105  111.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
 14 omega   57.00  110.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105 -111.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   36.00   81.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -25.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
 16 omega   70.00  100.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -50.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
 17 omega   51.00  112.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105 -111.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   91.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -38.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 19 omega   52.00   78.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -25.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   84.00  175.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105   77.0000   90.0000 91
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0621411000
_diffrn_orient_matrix_UB_12      -0.0538166000
_diffrn_orient_matrix_UB_13      0.0048106000
_diffrn_orient_matrix_UB_21      0.0477662000
_diffrn_orient_matrix_UB_22      -0.0779289000
_diffrn_orient_matrix_UB_23      0.0048053000
_diffrn_orient_matrix_UB_31      0.0496458000
_diffrn_orient_matrix_UB_32      0.0074857000
_diffrn_orient_matrix_UB_33      0.0842922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -23
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                4597
_reflns_number_total             5489
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         2.550
_refine_diff_density_min         -2.024416
_refine_diff_density_rms         0.161308
_refine_ls_d_res_high            0.813822
_refine_ls_d_res_low             11.973248
_refine_ls_goodness_of_fit_ref   1.039461
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.086582
_refine_ls_R_factor_gt           0.076557
_refine_ls_restrained_S_all      1.039461
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1468P)²+32.2279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.233171
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_refinement_flags_posn
C1 C 0.4966(3) 0.1974(3) 0.5333(2) 0.0252(9) Uani 1.000000 .
C2 C 0.4681(3) 0.2508(3) 0.6136(3) 0.0300(10) Uani 1.000000 .
H2 H 0.4515(3) 0.2550(3) 0.6470(3) 0.0360(12) Uiso 1.000000 R
C3 C 0.4961(3) 0.3129(3) 0.5910(3) 0.0302(10) Uani 1.000000 .
H3 H 0.5023(3) 0.3679(3) 0.6057(3) 0.0362(12) Uiso 1.000000 R
C4 C 0.5489(3) 0.3228(3) 0.5065(3) 0.0261(9) Uani 1.000000 .
C5 C 0.4974(3) 0.3665(3) 0.4419(3) 0.0307(10) Uani 1.000000 .
C6 C 0.5335(4) 0.4071(3) 0.4087(3) 0.0404(12) Uani 1.000000 .
H6 H 0.5015(4) 0.4375(3) 0.3661(3) 0.0485(14) Uiso 1.000000 R
C7 C 0.6143(4) 0.4030(4) 0.4372(3) 0.0445(13) Uani 1.000000 .
H7 H 0.6368(4) 0.4298(4) 0.4138(3) 0.0534(16) Uiso 1.000000 R
C8 C 0.6635(3) 0.3586(3) 0.5018(3) 0.0410(12) Uani 1.000000 .
H8 H 0.7185(3) 0.3561(3) 0.5207(3) 0.0492(15) Uiso 1.000000 R
C9 C 0.6319(3) 0.3183(3) 0.5382(3) 0.0322(10) Uani 1.000000 .
C10 C 0.6866(3) 0.2726(3) 0.6097(3) 0.0381(12) Uani 1.000000 .
H10 H 0.6525(3) 0.2414(3) 0.6223(3) 0.0457(14) Uiso 1.000000 R
C11 C 0.7405(4) 0.2110(5) 0.6012(5) 0.0644(19) Uani 1.000000 .
H11a H 0.7080(6) 0.177(3) 0.559(2) 0.097(3) Uiso 1.000000 G
H11b H 0.779(2) 0.2405(5) 0.595(3) 0.097(3) Uiso 1.000000 G
H11c H 0.768(3) 0.177(3) 0.6444(15) 0.097(3) Uiso 1.000000 G
C12 C 0.7359(4) 0.3325(4) 0.6712(4) 0.0600(18) Uani 1.000000 .
H12a H 0.769(2) 0.365(2) 0.6598(14) 0.090(3) Uiso 1.000000 G
H12b H 0.7007(4) 0.369(2) 0.677(2) 0.090(3) Uiso 1.000000 G
H12c H 0.769(3) 0.3026(5) 0.7160(7) 0.090(3) Uiso 1.000000 G
C13 C 0.4068(3) 0.3703(3) 0.4084(3) 0.0366(12) Uani 1.000000 .
H13 H 0.3946(3) 0.3411(3) 0.4415(3) 0.0439(14) Uiso 1.000000 R
C14 C 0.3634(4) 0.3254(5) 0.3349(4) 0.074(3) Uani 1.000000 .
H14a H 0.367(4) 0.357(2) 0.2991(11) 0.112(4) Uiso 1.000000 G
H14b H 0.388(3) 0.2722(18) 0.3402(10) 0.112(4) Uiso 1.000000 G
H14c H 0.3078(10) 0.318(4) 0.3190(19) 0.112(4) Uiso 1.000000 G
C15 C 0.3773(4) 0.4578(4) 0.4011(4) 0.0520(15) Uani 1.000000 .
H15a H 0.405(2) 0.4840(11) 0.4484(6) 0.078(2) Uiso 1.000000 G
H15b H 0.387(3) 0.4876(10) 0.368(2) 0.078(2) Uiso 1.000000 G
H15c H 0.3206(7) 0.4575(4) 0.382(3) 0.078(2) Uiso 1.000000 G
C16 C 0.4487(3) 0.0987(3) 0.5914(3) 0.0274(9) Uani 1.000000 .
C17 C 0.3685(3) 0.0731(3) 0.5499(3) 0.0365(11) Uani 1.000000 .
C18 C 0.3511(4) -0.0037(4) 0.5676(3) 0.0446(14) Uani 1.000000 .
H18 H 0.2983(4) -0.0229(4) 0.5415(3) 0.0535(16) Uiso 1.000000 R
C19 C 0.4094(4) -0.0514(3) 0.6225(4) 0.0483(15) Uani 1.000000 .
H19 H 0.3958(4) -0.1024(3) 0.6328(4) 0.0579(18) Uiso 1.000000 R
C20 C 0.4882(4) -0.0247(3) 0.6626(3) 0.0425(13) Uani 1.000000 .
H20 H 0.5272(4) -0.0579(3) 0.6999(3) 0.0510(16) Uiso 1.000000 R
C21 C 0.5102(3) 0.0518(3) 0.6479(3) 0.0322(10) Uani 1.000000 .
C22 C 0.5960(3) 0.0840(4) 0.6928(3) 0.0373(11) Uani 1.000000 .
H22 H 0.6038(3) 0.1243(4) 0.6629(3) 0.0448(13) Uiso 1.000000 R
C23 C 0.6563(4) 0.0148(6) 0.7127(5) 0.079(3) Uani 1.000000 .
H23a H 0.664(3) -0.014(3) 0.755(2) 0.118(4) Uiso 1.000000 G
H23b H 0.636(2) -0.023(2) 0.6725(16) 0.118(4) Uiso 1.000000 G
H23c H 0.7066(14) 0.0373(8) 0.723(4) 0.118(4) Uiso 1.000000 G
C24 C 0.6116(4) 0.1270(4) 0.7622(4) 0.0530(16) Uani 1.000000 .
H24a H 0.574(2) 0.172(2) 0.7493(4) 0.079(2) Uiso 1.000000 G
H24b H 0.605(3) 0.0884(9) 0.7925(14) 0.079(2) Uiso 1.000000 G
H24c H 0.6657(11) 0.148(3) 0.7887(15) 0.079(2) Uiso 1.000000 G
C25 C 0.3028(3) 0.1246(4) 0.4890(3) 0.0457(14) Uani 1.000000 .
H25 H 0.3255(3) 0.1787(4) 0.4895(3) 0.0548(17) Uiso 1.000000 R
C26 C 0.2712(5) 0.0862(8) 0.4141(4) 0.085(3) Uani 1.000000 .
H26a H 0.3134(14) 0.085(4) 0.4038(19) 0.127(4) Uiso 1.000000 G
H26b H 0.253(4) 0.0310(17) 0.4138(13) 0.127(4) Uiso 1.000000 G
H26c H 0.227(3) 0.119(3) 0.3774(6) 0.127(4) Uiso 1.000000 G
C27 C 0.2328(4) 0.1382(5) 0.5011(5) 0.0630(19) Uani 1.000000 .
H27a H 0.213(3) 0.0858(5) 0.506(4) 0.095(3) Uiso 1.000000 G
H27b H 0.2513(10) 0.170(3) 0.5453(19) 0.095(3) Uiso 1.000000 G
H27c H 0.1905(16) 0.168(3) 0.4601(17) 0.095(3) Uiso 1.000000 G
Cl1 Cl 0.500000 0.42631(19) 0.750000 0.128(2) Uani 1.000000 S
Cu1 Cu 0.500000 0.000000 0.500000 0.0306(3) Uani 1.000000 S
N1 N 0.4686(2) 0.1797(2) 0.5778(2) 0.0242(7) Uani 1.000000 .
N2 N 0.5136(2) 0.2793(2) 0.5422(2) 0.0245(8) Uani 1.000000 .
O1 O 0.5664(13) 0.4601(13) 0.7377(11) 0.353(13) Uani 1.000000 .
O2 O 0.5517(6) 0.4295(6) 0.8234(5) 0.137(4) Uani 1.000000 .
Se1 Se 0.51087(3) 0.13158(3) 0.46996(3) 0.0334(2) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.355(5) .
C1 N2 1.356(6) .
C1 Se1 1.857(4) .
C2 H2 0.9300 .
C2 C3 1.350(7) .
C2 N1 1.387(6) .
C3 H3 0.9300 .
C3 N2 1.371(6) .
C4 C5 1.401(7) .
C4 C9 1.393(7) .
C4 N2 1.451(5) .
C5 C6 1.402(7) .
C5 C13 1.522(7) .
C6 H6 0.9300 .
C6 C7 1.363(8) .
C7 H7 0.9300 .
C7 C8 1.398(9) .
C8 H8 0.9300 .
C8 C9 1.385(7) .
C9 C10 1.521(7) .
C10 H10 0.9800 .
C10 C11 1.528(9) .
C10 C12 1.506(8) .
C11 H11a 0.9600 .
C11 H11b 0.9600 .
C11 H11c 0.9600 .
C12 H12a 0.9600 .
C12 H12b 0.9600 .
C12 H12c 0.9600 .
C13 H13 0.9800 .
C13 C14 1.523(8) .
C13 C15 1.507(8) .
C14 H14a 0.9600 .
C14 H14b 0.9600 .
C14 H14c 0.9600 .
C15 H15a 0.9600 .
C15 H15b 0.9600 .
C15 H15c 0.9600 .
C16 C17 1.396(7) .
C16 C21 1.398(7) .
C16 N1 1.441(6) .
C17 C18 1.394(7) .
C17 C25 1.512(8) .
C18 H18 0.9300 .
C18 C19 1.366(9) .
C19 H19 0.9300 .
C19 C20 1.381(9) .
C20 H20 0.9300 .
C20 C21 1.402(7) .
C21 C22 1.521(7) .
C22 H22 0.9800 .
C22 C23 1.517(9) .
C22 C24 1.518(8) .
C23 H23a 0.9600 .
C23 H23b 0.9600 .
C23 H23c 0.9600 .
C24 H24a 0.9600 .
C24 H24b 0.9600 .
C24 H24c 0.9600 .
C25 H25 0.9800 .
C25 C26 1.515(10) .
C25 C27 1.535(9) .
C26 H26a 0.9600 .
C26 H26b 0.9600 .
C26 H26c 0.9600 .
C27 H27a 0.9600 .
C27 H27b 0.9600 .
C27 H27c 0.9600 .
Cl1 O1 1.554(18) .
Cl1 O1 1.554(18) 2_656
Cl1 O2 1.350(10) .
Cl1 O2 1.350(10) 2_656
Cu1 Se1 2.2680(5) .
Cu1 Se1 2.2680(5) 3_656

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
N2 C1 N1 105.6(4) . .
Se1 C1 N1 131.5(3) . .
Se1 C1 N2 123.0(3) . .
C3 C2 H2 126.3(3) . .
N1 C2 H2 126.3(3) . .
N1 C2 C3 107.4(4) . .
H3 C3 C2 126.7(3) . .
N2 C3 C2 106.7(4) . .
N2 C3 H3 126.7(2) . .
C9 C4 C5 123.8(4) . .
N2 C4 C5 118.1(4) . .
N2 C4 C9 118.2(4) . .
C6 C5 C4 116.5(5) . .
C13 C5 C4 122.7(4) . .
C13 C5 C6 120.8(5) . .
H6 C6 C5 119.2(3) . .
C7 C6 C5 121.5(5) . .
C7 C6 H6 119.2(3) . .
H7 C7 C6 120.0(3) . .
C8 C7 C6 120.0(5) . .
C8 C7 H7 120.0(3) . .
H8 C8 C7 119.3(3) . .
C9 C8 C7 121.4(5) . .
C9 C8 H8 119.3(3) . .
C8 C9 C4 116.7(5) . .
C10 C9 C4 122.6(4) . .
C10 C9 C8 120.7(5) . .
H10 C10 C9 107.9(3) . .
C11 C10 C9 111.2(5) . .
C11 C10 H10 107.9(4) . .
C12 C10 C9 110.7(5) . .
C12 C10 H10 107.9(4) . .
C12 C10 C11 111.1(5) . .
H11a C11 C10 109.5 . .
H11b C11 C10 109.5 . .
H11b C11 H11a 109.5 . .
H11c C11 C10 109.5 . .
H11c C11 H11a 109.5 . .
H11c C11 H11b 109.5 . .
H12a C12 C10 109.5 . .
H12b C12 C10 109.5 . .
H12b C12 H12a 109.5 . .
H12c C12 C10 109.5 . .
H12c C12 H12a 109.5 . .
H12c C12 H12b 109.5 . .
H13 C13 C5 107.6(3) . .
C14 C13 C5 110.2(5) . .
C14 C13 H13 107.6(4) . .
C15 C13 C5 112.0(4) . .
C15 C13 H13 107.6(4) . .
C15 C13 C14 111.6(5) . .
H14a C14 C13 109.5 . .
H14b C14 C13 109.5 . .
H14b C14 H14a 109.5 . .
H14c C14 C13 109.5 . .
H14c C14 H14a 109.5 . .
H14c C14 H14b 109.5 . .
H15a C15 C13 109.5 . .
H15b C15 C13 109.5 . .
H15b C15 H15a 109.5 . .
H15c C15 C13 109.5 . .
H15c C15 H15a 109.5 . .
H15c C15 H15b 109.5 . .
C21 C16 C17 123.8(5) . .
N1 C16 C17 118.3(4) . .
N1 C16 C21 117.9(4) . .
C18 C17 C16 116.4(5) . .
C25 C17 C16 123.1(5) . .
C25 C17 C18 120.5(5) . .
H18 C18 C17 119.2(4) . .
C19 C18 C17 121.6(5) . .
C19 C18 H18 119.2(3) . .
H19 C19 C18 119.6(3) . .
C20 C19 C18 120.8(5) . .
C20 C19 H19 119.6(3) . .
H20 C20 C19 119.7(3) . .
C21 C20 C19 120.6(5) . .
C21 C20 H20 119.7(3) . .
C20 C21 C16 116.7(5) . .
C22 C21 C16 121.5(4) . .
C22 C21 C20 121.8(5) . .
H22 C22 C21 108.2(3) . .
C23 C22 C21 111.0(5) . .
C23 C22 H22 108.2(5) . .
C24 C22 C21 111.4(4) . .
C24 C22 H22 108.2(3) . .
C24 C22 C23 109.7(5) . .
H23a C23 C22 109.5 . .
H23b C23 C22 109.5 . .
H23b C23 H23a 109.5 . .
H23c C23 C22 109.5 . .
H23c C23 H23a 109.5 . .
H23c C23 H23b 109.5 . .
H24a C24 C22 109.5 . .
H24b C24 C22 109.5 . .
H24b C24 H24a 109.5 . .
H24c C24 C22 109.5 . .
H24c C24 H24a 109.5 . .
H24c C24 H24b 109.5 . .
H25 C25 C17 108.0(3) . .
C26 C25 C17 112.0(6) . .
C26 C25 H25 108.0(5) . .
C27 C25 C17 111.2(5) . .
C27 C25 H25 108.0(4) . .
C27 C25 C26 109.5(6) . .
H26a C26 C25 109.5 . .
H26b C26 C25 109.5 . .
H26b C26 H26a 109.5 . .
H26c C26 C25 109.5 . .
H26c C26 H26a 109.5 . .
H26c C26 H26b 109.5 . .
H27a C27 C25 109.5 . .
H27b C27 C25 109.5 . .
H27b C27 H27a 109.5 . .
H27c C27 C25 109.5 . .
H27c C27 H27a 109.5 . .
H27c C27 H27b 109.5 . .
O1 Cl1 O1 138.7(18) . 2_656
O2 Cl1 O1 90.2(8) 2_656 2_656
O2 Cl1 O1 88.3(8) 2_656 .
O2 Cl1 O1 88.3(8) . 2_656
O2 Cl1 O1 90.2(8) . .
O2 Cl1 O2 175.6(9) . 2_656
Se1 Cu1 Se1 180.0 3_656 .
C2 N1 C1 109.6(4) . .
C16 N1 C1 125.9(4) . .
C16 N1 C2 124.3(4) . .
C3 N2 C1 110.8(4) . .
C4 N2 C1 123.4(4) . .
C4 N2 C3 125.8(4) . .
Cu1 Se1 C1 105.09(14) . .

_chemical_name_systematic        2
####################################################################### 
# 
# 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 1407366'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_audit_creation_date             2015-04-05
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C54 H69 Cu N4 S2, Cl O4'
_chemical_formula_sum            'C54 H69 Cl Cu N4 O4 S2 '
_chemical_formula_weight         1001.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H26 N2 Se Cu Cl O4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.8863(14)
_cell_length_b                   15.9337(4)
_cell_length_c                   20.405(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.235(8)
_cell_angle_gamma                90
_cell_volume                     5895.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4061
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8050
_cell_measurement_theta_min      4.8560
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12751
_diffrn_reflns_point_group_measured_fraction_full 1.00000
_diffrn_reflns_point_group_measured_fraction_max 1.00000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.875
_diffrn_reflns_theta_min         3.693
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9800
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   36.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   50.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -85.00  -45.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  125.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega  -85.00  -45.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   96.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
  5 omega   -5.00   83.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega   83.00  109.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00  125.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00   94.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00  119.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 10 omega   85.00  173.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 11 omega  100.00  173.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
 12 omega   44.00  102.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   45.00   70.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   86.00  167.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00   67.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   83.00  118.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  120.0000 35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0348563500
_diffrn_orient_matrix_UB_12      0.0672208500
_diffrn_orient_matrix_UB_13      -0.0261685000
_diffrn_orient_matrix_UB_21      -0.0246109000
_diffrn_orient_matrix_UB_22      -0.0527900000
_diffrn_orient_matrix_UB_23      -0.0676058000
_diffrn_orient_matrix_UB_31      -0.0804432500
_diffrn_orient_matrix_UB_32      0.0453289500
_diffrn_orient_matrix_UB_33      -0.0399778000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3962
_reflns_number_total             5694
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    ?
_refine_diff_density_max         1.673
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.650
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0868
_refine_ls_restrained_S_all      1.650
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2710
_refine_special_details          ?
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cu1 Cu -0.7500 -0.7500 0.0000 0.0651(3) Uani 1 2 d S . P . .
S1 S -0.78164(6) -0.62060(6) -0.02089(7) 0.0716(4) Uani 1 1 d . . . . .
N1 N -0.72005(17) -0.47558(18) 0.04231(17) 0.0540(8) Uani 1 1 d . . . . .
N2 N -0.64111(16) -0.57740(18) 0.07837(17) 0.0546(8) Uani 1 1 d . . . . .
C1 C -0.7122(2) -0.5586(2) 0.0353(2) 0.0526(9) Uani 1 1 d . . . . .
C2 C -0.6542(2) -0.4413(2) 0.0902(2) 0.0639(10) Uani 1 1 d . . . . .
H2 H -0.6455 -0.3854 0.1042 0.077 Uiso 1 1 calc R U . . .
C3 C -0.6052(2) -0.5044(3) 0.1124(2) 0.0649(11) Uani 1 1 d . . . . .
H3 H -0.5561 -0.5001 0.1448 0.078 Uiso 1 1 calc R U . . .
C4 C -0.6085(2) -0.6589(2) 0.0911(2) 0.0580(10) Uani 1 1 d . . . . .
C5 C -0.6132(2) -0.7060(3) 0.1473(3) 0.0690(11) Uani 1 1 d . . . . .
C6 C -0.5787(3) -0.7863(3) 0.1609(3) 0.0906(17) Uani 1 1 d . . . . .
H6 H -0.5815 -0.8208 0.1965 0.109 Uiso 0.5 1 calc R U P . .
C7 C -0.5416(3) -0.8122(3) 0.1212(4) 0.100(2) Uani 1 1 d . . . . .
H7 H -0.5181 -0.8641 0.1310 0.121 Uiso 1 1 calc R U . . .
C8 C -0.5379(3) -0.7638(4) 0.0672(4) 0.0943(18) Uani 1 1 d . . . . .
H8 H -0.5123 -0.7839 0.0412 0.113 Uiso 1 1 calc R U . . .
C9 C -0.5712(2) -0.6859(3) 0.0506(3) 0.0739(13) Uani 1 1 d . . . . .
C10 C -0.5652(3) -0.6341(4) -0.0082(3) 0.0954(17) Uani 1 1 d . . . . .
H10 H -0.5891 -0.5801 -0.0092 0.115 Uiso 1 1 calc R U . . .
C11 C -0.4856(4) -0.6163(6) 0.0051(5) 0.144(3) Uani 1 1 d . . . . .
H11A H -0.4613 -0.6680 0.0041 0.217 Uiso 1 1 calc R U . . .
H11B H -0.4609 -0.5902 0.0512 0.217 Uiso 1 1 calc R U . . .
H11C H -0.4844 -0.5794 -0.0316 0.217 Uiso 1 1 calc R U . . .
C12 C -0.6073(5) -0.6768(7) -0.0802(4) 0.175(5) Uani 1 1 d . . . . .
H12A H -0.6575 -0.6857 -0.0870 0.263 Uiso 1 1 calc R U . . .
H12B H -0.5847 -0.7298 -0.0809 0.263 Uiso 1 1 calc R U . . .
H12C H -0.6063 -0.6418 -0.1181 0.263 Uiso 1 1 calc R U . . .
C13 C -0.6521(3) -0.6733(4) 0.1927(3) 0.0854(15) Uani 1 1 d . . . . .
H13 H -0.6850 -0.6280 0.1654 0.103 Uiso 1 1 calc R U . . .
C14 C -0.5971(4) -0.6350(5) 0.2621(4) 0.125(2) Uani 1 1 d . . . . .
H14A H -0.5800 -0.5824 0.2519 0.188 Uiso 1 1 calc R U . . .
H14B H -0.5561 -0.6724 0.2840 0.188 Uiso 1 1 calc R U . . .
H14C H -0.6205 -0.6260 0.2944 0.188 Uiso 1 1 calc R U . . .
C15 C -0.7007(6) -0.7401(6) 0.2063(5) 0.177(5) Uani 1 1 d . . . . .
H15A H -0.6695 -0.7841 0.2338 0.212 Uiso 0.5 1 d R U P . .
H15B H -0.7262 -0.7153 0.2330 0.212 Uiso 1 1 d R U . . .
H15C H -0.7363 -0.7613 0.1616 0.212 Uiso 0.5 1 d R U P . .
C16 C -0.7889(2) -0.4302(2) 0.0071(2) 0.0577(9) Uani 1 1 d . . . . .
C17 C -0.8009(3) -0.3865(3) -0.0556(3) 0.0696(12) Uani 1 1 d . . . . .
C18 C -0.8676(3) -0.3444(3) -0.0880(3) 0.0893(15) Uani 1 1 d . . . . .
H18 H -0.8774 -0.3134 -0.1295 0.107 Uiso 1 1 calc R U . . .
C19 C -0.9193(3) -0.3478(4) -0.0599(4) 0.1016(18) Uani 1 1 d . . . . .
H19 H -0.9637 -0.3191 -0.0823 0.122 Uiso 1 1 calc R U . . .
C20 C -0.9061(3) -0.3932(4) 0.0013(4) 0.0914(16) Uani 1 1 d . . . . .
H20 H -0.9425 -0.3961 0.0187 0.110 Uiso 1 1 calc R U . . .
C21 C -0.8402(3) -0.4347(3) 0.0376(3) 0.0696(11) Uani 1 1 d . . . . .
C22 C -0.8257(3) -0.4820(3) 0.1063(3) 0.0832(14) Uani 1 1 d . . . . .
H22 H -0.7812 -0.5160 0.1176 0.100 Uiso 1 1 calc R U . . .
C23 C -0.8105(7) -0.4218(5) 0.1668(4) 0.163(4) Uani 1 1 d . . . . .
H23A H -0.8558 -0.3958 0.1622 0.244 Uiso 1 1 calc R U . . .
H23B H -0.7767 -0.3795 0.1655 0.244 Uiso 1 1 calc R U . . .
H23C H -0.7893 -0.4514 0.2117 0.244 Uiso 1 1 calc R U . . .
C24 C -0.8871(5) -0.5398(5) 0.0989(5) 0.147(3) Uani 1 1 d . . . . .
H24A H -0.8893 -0.5844 0.0665 0.220 Uiso 1 1 calc R U . . .
H24B H -0.9328 -0.5094 0.0803 0.220 Uiso 1 1 calc R U . . .
H24C H -0.8787 -0.5627 0.1451 0.220 Uiso 1 1 calc R U . . .
C25 C -0.7433(3) -0.3835(3) -0.0874(3) 0.0835(14) Uani 1 1 d . . . . .
H25 H -0.6982 -0.4095 -0.0524 0.100 Uiso 1 1 calc R U . . .
C26 C -0.7674(6) -0.4341(5) -0.1553(5) 0.164(4) Uani 1 1 d . . . . .
H26A H -0.8096 -0.4081 -0.1921 0.247 Uiso 1 1 calc R U . . .
H26B H -0.7801 -0.4899 -0.1466 0.247 Uiso 1 1 calc R U . . .
H26C H -0.7279 -0.4368 -0.1708 0.247 Uiso 1 1 calc R U . . .
C27 C -0.7241(4) -0.2953(4) -0.0998(4) 0.116(2) Uani 1 1 d . . . . .
H27A H -0.7099 -0.2636 -0.0562 0.174 Uiso 1 1 calc R U . . .
H27B H -0.7662 -0.2694 -0.1368 0.174 Uiso 1 1 calc R U . . .
H27C H -0.6839 -0.2966 -0.1144 0.174 Uiso 1 1 calc R U . . .
Cl1 Cl -0.5000 -0.3262(2) 0.2500 0.243(4) Uani 1 2 d S T P . .
O1 O -0.4933(11) -0.3689(16) 0.2061(11) 0.513(18) Uani 1 1 d . . . . .
O2 O -0.5569(12) -0.2975(8) 0.2122(10) 0.564(19) Uani 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
Cu1 S1 2.1468(9) . ?
Cu1 S1 2.1468(9) 7_335 ?
S1 C1 1.702(4) . ?
N1 C1 1.347(4) . ?
N1 C2 1.385(5) . ?
N1 C16 1.451(5) . ?
N2 C1 1.357(5) . ?
N2 C3 1.393(5) . ?
N2 C4 1.427(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.341(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(6) . ?
C4 C9 1.387(6) . ?
C5 C6 1.424(7) . ?
C5 C13 1.523(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.365(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(7) . ?
C9 C10 1.501(8) . ?
C10 H10 0.9800 . ?
C10 C11 1.517(9) . ?
C10 C12 1.521(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.518(8) . ?
C13 C15 1.536(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9519 . ?
C15 H15B 0.9672 . ?
C15 H15C 0.9583 . ?
C16 C17 1.389(6) . ?
C16 C21 1.397(6) . ?
C17 C18 1.389(7) . ?
C17 C25 1.531(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(7) . ?
C21 C22 1.511(7) . ?
C22 H22 0.9800 . ?
C22 C23 1.494(9) . ?
C22 C24 1.486(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.502(8) . ?
C25 C27 1.506(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
Cl1 O1 1.176(15) . ?
Cl1 O1 1.176(15) 2_455 ?
Cl1 O2 1.170(14) 2_455 ?
Cl1 O2 1.170(14) . ?
O1 O1 1.92(3) 2_455 ?
O1 O2 1.74(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S1 180.0 7_335 . ?
C1 S1 Cu1 109.44(13) . . ?
C1 N1 C2 110.2(3) . . ?
C1 N1 C16 124.3(3) . . ?
C2 N1 C16 125.5(3) . . ?
C1 N2 C3 108.8(3) . . ?
C1 N2 C4 126.4(3) . . ?
C3 N2 C4 124.6(3) . . ?
N1 C1 S1 123.0(3) . . ?
N1 C1 N2 106.5(3) . . ?
N2 C1 S1 130.5(3) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 H3 126.1 . . ?
C2 C3 N2 107.8(3) . . ?
C2 C3 H3 126.1 . . ?
C5 C4 N2 117.2(4) . . ?
C9 C4 N2 119.2(4) . . ?
C9 C4 C5 123.5(4) . . ?
C4 C5 C6 116.8(5) . . ?
C4 C5 C13 122.3(4) . . ?
C6 C5 C13 120.9(5) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(5) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.8(5) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C10 122.9(4) . . ?
C8 C9 C4 116.9(5) . . ?
C8 C9 C10 120.2(5) . . ?
C9 C10 H10 107.5 . . ?
C9 C10 C12 109.4(6) . . ?
C11 C10 C9 112.4(6) . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 112.1(6) . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.4 . . ?
C10 C12 H12B 109.6 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13 107.0 . . ?
C5 C13 C15 112.8(6) . . ?
C14 C13 C5 110.7(5) . . ?
C14 C13 H13 107.1 . . ?
C14 C13 C15 112.1(6) . . ?
C15 C13 H13 106.9 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.6 . . ?
C13 C14 H14C 109.4 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 108.1 . . ?
C13 C15 H15B 109.4 . . ?
C13 C15 H15C 110.2 . . ?
H15A C15 H15B 109.6 . . ?
H15A C15 H15C 110.4 . . ?
H15B C15 H15C 109.1 . . ?
C17 C16 N1 118.4(4) . . ?
C17 C16 C21 123.7(4) . . ?
C21 C16 N1 117.9(4) . . ?
C16 C17 C18 116.8(5) . . ?
C16 C17 C25 122.1(4) . . ?
C18 C17 C25 121.1(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(5) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(5) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C22 122.8(4) . . ?
C20 C21 C16 116.2(5) . . ?
C20 C21 C22 120.9(5) . . ?
C21 C22 H22 107.7 . . ?
C21 C22 C23 110.1(5) . . ?
C23 C22 H22 107.7 . . ?
C24 C22 C21 112.2(5) . . ?
C24 C22 H22 107.7 . . ?
C24 C22 C23 111.1(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.4 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 107.3 . . ?
C26 C25 C17 111.4(5) . . ?
C26 C25 H25 107.3 . . ?
C27 C25 C17 112.7(5) . . ?
C27 C25 H25 107.2 . . ?
C27 C25 C26 110.7(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.4 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 Cl1 O1 109(3) 2_455 . ?
O2 Cl1 O1 96.0(14) . . ?
O2 Cl1 O1 110.3(14) 2_455 . ?
O2 Cl1 O1 96.0(14) 2_455 2_455 ?
O2 Cl1 O1 110.3(14) . 2_455 ?
O2 Cl1 O2 134.0(16) 2_455 . ?
Cl1 O1 O1 35.3(13) . 2_455 ?
Cl1 O1 O2 41.9(8) . . ?
O2 O1 O1 63.2(9) . 2_455 ?
Cl1 O2 O1 42.1(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 -169.8(3) . . . . ?
Cu1 S1 C1 N2 12.6(4) . . . . ?
N1 C2 C3 N2 -0.1(5) . . . . ?
N1 C16 C17 C18 179.5(4) . . . . ?
N1 C16 C17 C25 -1.2(6) . . . . ?
N1 C16 C21 C20 -177.8(4) . . . . ?
N1 C16 C21 C22 2.2(6) . . . . ?
N2 C4 C5 C6 -178.3(4) . . . . ?
N2 C4 C5 C13 0.8(6) . . . . ?
N2 C4 C9 C8 177.2(4) . . . . ?
N2 C4 C9 C10 -1.7(7) . . . . ?
C1 N1 C2 C3 0.3(5) . . . . ?
C1 N1 C16 C17 -98.7(5) . . . . ?
C1 N1 C16 C21 79.8(5) . . . . ?
C1 N2 C3 C2 -0.1(5) . . . . ?
C1 N2 C4 C5 -87.9(5) . . . . ?
C1 N2 C4 C9 95.1(5) . . . . ?
C2 N1 C1 S1 -178.5(3) . . . . ?
C2 N1 C1 N2 -0.4(4) . . . . ?
C2 N1 C16 C17 84.5(5) . . . . ?
C2 N1 C16 C21 -97.0(5) . . . . ?
C3 N2 C1 S1 178.2(3) . . . . ?
C3 N2 C1 N1 0.3(4) . . . . ?
C3 N2 C4 C5 87.8(5) . . . . ?
C3 N2 C4 C9 -89.3(5) . . . . ?
C4 N2 C1 S1 -5.6(6) . . . . ?
C4 N2 C1 N1 176.5(4) . . . . ?
C4 N2 C3 C2 -176.4(4) . . . . ?
C4 C5 C6 C7 1.9(7) . . . . ?
C4 C5 C13 C14 -96.8(6) . . . . ?
C4 C5 C13 C15 136.8(6) . . . . ?
C4 C9 C10 C11 121.2(6) . . . . ?
C4 C9 C10 C12 -113.7(6) . . . . ?
C5 C4 C9 C8 0.4(7) . . . . ?
C5 C4 C9 C10 -178.5(5) . . . . ?
C5 C6 C7 C8 -1.5(8) . . . . ?
C6 C5 C13 C14 82.4(7) . . . . ?
C6 C5 C13 C15 -44.1(7) . . . . ?
C6 C7 C8 C9 0.4(9) . . . . ?
C7 C8 C9 C4 0.2(8) . . . . ?
C7 C8 C9 C10 179.1(5) . . . . ?
C8 C9 C10 C11 -57.7(8) . . . . ?
C8 C9 C10 C12 67.4(7) . . . . ?
C9 C4 C5 C6 -1.4(6) . . . . ?
C9 C4 C5 C13 177.7(4) . . . . ?
C13 C5 C6 C7 -177.2(5) . . . . ?
C16 N1 C1 S1 4.3(6) . . . . ?
C16 N1 C1 N2 -177.6(3) . . . . ?
C16 N1 C2 C3 177.5(4) . . . . ?
C16 C17 C18 C19 -1.4(8) . . . . ?
C16 C17 C25 C26 109.0(6) . . . . ?
C16 C17 C25 C27 -125.9(6) . . . . ?
C16 C21 C22 C23 105.6(7) . . . . ?
C16 C21 C22 C24 -130.1(6) . . . . ?
C17 C16 C21 C20 0.6(7) . . . . ?
C17 C16 C21 C22 -179.4(4) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
C18 C17 C25 C26 -71.8(7) . . . . ?
C18 C17 C25 C27 53.3(7) . . . . ?
C18 C19 C20 C21 1.9(9) . . . . ?
C19 C20 C21 C16 -2.2(8) . . . . ?
C19 C20 C21 C22 177.9(5) . . . . ?
C20 C21 C22 C23 -74.4(7) . . . . ?
C20 C21 C22 C24 49.9(7) . . . . ?
C21 C16 C17 C18 1.1(7) . . . . ?
C21 C16 C17 C25 -179.7(4) . . . . ?
C25 C17 C18 C19 179.4(5) . . . . ?
O1 Cl1 O1 O2 114.0(12) 2_455 . . . ?
O1 Cl1 O2 O1 -113(3) 2_455 . . . ?
O1 O1 O2 Cl1 36.3(14) 2_455 . . . ?
O2 Cl1 O1 O1 -114.0(12) . . . 2_455 ?
O2 Cl1 O1 O1 104.4(11) 2_455 . . 2_455 ?
O2 Cl1 O1 O2 -141.6(15) 2_455 . . . ?
O2 Cl1 O2 O1 126.0(12) 2_455 . . . ?

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2014/6
