# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_cuscn542_orangeb
_database_code_depnum_ccdc_archive 'CCDC 1401344'
_audit_update_record             
;
2016-03-19 deposited with the CCDC.
2016-08-09 downloaded from the CCDC.
;
_audit_creation_date             2015-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            C1N
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Cu N4 O P S2'
_chemical_formula_sum            'C30 H24 Cu N4 O P S2'
_chemical_formula_weight         615.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H24N4O1P1S2Cu1
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'
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'
P P 0.2955 0.4335 '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'

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

_cell_length_a                   9.8334(5)
_cell_length_b                   10.2673(6)
_cell_length_c                   15.0986(9)
_cell_angle_alpha                87.742(5)
_cell_angle_beta                 89.510(4)
_cell_angle_gamma                66.545(5)
_cell_volume                     1397.31(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4813
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      71.0640
_cell_measurement_theta_min      4.6750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9032
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.243
_diffrn_reflns_theta_min         4.698
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -27.00   58.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -19.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00   71.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -99.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega   47.00   82.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -88.0000 -175.6310 35

#__ type_ start__ end____ width___ exp.time_
  4 omega   94.00  140.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -88.0000 -175.6310 46

#__ type_ start__ end____ width___ exp.time_
  5 omega  105.00  136.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -92.0000 -138.8165 31

#__ type_ start__ end____ width___ exp.time_
  6 omega   81.00  120.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000   -5.0318 39

#__ type_ start__ end____ width___ exp.time_
  7 omega   54.00   98.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -92.0000 -138.8165 44

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00   69.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 10 omega   69.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   15.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
 11 omega  106.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   15.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
 12 omega  127.00  174.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   45.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
 13 omega  109.00  165.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   61.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
 14 omega   51.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00   69.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 16 omega   37.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   37.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -90.0000  -94.2956 68

#__ type_ start__ end____ width___ exp.time_
 21 omega   48.00   74.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000   -5.0318 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   53.00   78.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -95.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   41.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -90.0000  102.5742 74

#__ type_ start__ end____ width___ exp.time_
 24 omega   37.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 25 omega   41.00   66.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   14.00   78.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7513   77.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
 27 omega  -35.00   64.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -19.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
 28 omega   -3.00   34.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -99.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 29 omega   38.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 30 omega  -74.00  -35.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -36.7513   97.0000  -37.0000 39

#__ type_ start__ end____ width___ exp.time_
 31 omega -106.00  -63.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -36.7513  178.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
 32 omega -103.00  -75.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -36.7513  178.0000  120.0000 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0176689000
_diffrn_orient_matrix_UB_12      0.1557929000
_diffrn_orient_matrix_UB_13      0.0023993000
_diffrn_orient_matrix_UB_21      -0.0567580000
_diffrn_orient_matrix_UB_22      0.0074426000
_diffrn_orient_matrix_UB_23      0.0958645000
_diffrn_orient_matrix_UB_31      0.1601025000
_diffrn_orient_matrix_UB_32      -0.0496636000
_diffrn_orient_matrix_UB_33      0.0350971000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4509
_reflns_number_total             5283
_reflns_odcompleteness_completeness 99.76
_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 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+0.2495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C2(H2), C3(H3), C4(H4A), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12),
  C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.25211(3) 0.56999(3) 0.66676(2) 0.02634(8) Uani 1 1 d . . . . .
S1 S 0.42922(5) 0.92282(5) 0.58181(3) 0.03351(12) Uani 1 1 d . . . . .
S2 S 0.85756(6) 0.14899(6) 0.76722(3) 0.04245(14) Uani 1 1 d . . . . .
P1 P 0.17260(5) 0.52863(5) 0.79626(3) 0.02247(10) Uani 1 1 d . . . . .
O1 O 0.55742(15) 0.37272(17) 0.73033(10) 0.0399(3) Uani 1 1 d . . . . .
N1 N 0.32698(18) 0.72215(18) 0.65177(11) 0.0333(4) Uani 1 1 d . . . . .
N2 N 0.11789(17) 0.61165(16) 0.54997(10) 0.0265(3) Uani 1 1 d . . . . .
N3 N 0.39276(16) 0.41344(16) 0.57891(10) 0.0264(3) Uani 1 1 d . . . . .
N4 N 0.52973(17) 0.30550(18) 0.59225(11) 0.0319(4) Uani 1 1 d . . . . .
H4 H 0.5689 0.2438 0.5508 0.038 Uiso 1 1 calc R . . . .
C1 C 0.36776(19) 0.80699(19) 0.62472(12) 0.0264(4) Uani 1 1 d . . . . .
C2 C -0.0192(2) 0.7089(2) 0.53393(14) 0.0321(4) Uani 1 1 d . . . . .
H2 H -0.0741 0.7616 0.5820 0.038 Uiso 1 1 calc R . . . .
C3 C -0.0854(2) 0.7367(2) 0.45035(14) 0.0347(4) Uani 1 1 d . . . . .
H3 H -0.1828 0.8073 0.4417 0.042 Uiso 1 1 calc R . . . .
C4 C -0.0070(2) 0.6599(2) 0.38035(14) 0.0348(4) Uani 1 1 d . . . . .
H4A H -0.0492 0.6771 0.3225 0.042 Uiso 1 1 calc R . . . .
C5 C 0.1341(2) 0.5575(2) 0.39585(13) 0.0329(4) Uani 1 1 d . . . . .
H5 H 0.1903 0.5026 0.3489 0.039 Uiso 1 1 calc R . . . .
C6 C 0.1922(2) 0.53643(19) 0.48102(12) 0.0271(4) Uani 1 1 d . . . . .
C7 C 0.3391(2) 0.4277(2) 0.50023(13) 0.0316(4) Uani 1 1 d . . . . .
H7 H 0.3948 0.3679 0.4550 0.038 Uiso 1 1 calc R . . . .
C8 C 0.6057(2) 0.2935(2) 0.66991(12) 0.0285(4) Uani 1 1 d . . . . .
C9 C 0.7552(2) 0.1768(2) 0.67191(13) 0.0286(4) Uani 1 1 d . . . . .
C10 C 0.8359(2) 0.0884(2) 0.60699(13) 0.0293(4) Uani 1 1 d . . . . .
H10 H 0.7985 0.0868 0.5494 0.035 Uiso 1 1 calc R . . . .
C11 C 0.9808(2) 0.0006(2) 0.63608(15) 0.0374(5) Uani 1 1 d . . . . .
H11 H 1.0523 -0.0658 0.5997 0.045 Uiso 1 1 calc R . . . .
C12 C 1.0072(2) 0.0209(2) 0.72081(16) 0.0404(5) Uani 1 1 d . . . . .
H12 H 1.0984 -0.0303 0.7511 0.049 Uiso 1 1 calc R . . . .
C13 C -0.02859(19) 0.58350(19) 0.80160(11) 0.0246(3) Uani 1 1 d . . . . .
C14 C -0.1151(2) 0.7185(2) 0.76520(13) 0.0323(4) Uani 1 1 d . . . . .
H14 H -0.0687 0.7777 0.7419 0.039 Uiso 1 1 calc R . . . .
C15 C -0.2685(2) 0.7663(2) 0.76292(14) 0.0381(5) Uani 1 1 d . . . . .
H15 H -0.3266 0.8586 0.7388 0.046 Uiso 1 1 calc R . . . .
C16 C -0.3370(2) 0.6805(2) 0.79548(14) 0.0377(5) Uani 1 1 d . . . . .
H16 H -0.4418 0.7127 0.7926 0.045 Uiso 1 1 calc R . . . .
C17 C -0.2525(2) 0.5474(2) 0.83229(13) 0.0347(4) Uani 1 1 d . . . . .
H17 H -0.2996 0.4887 0.8554 0.042 Uiso 1 1 calc R . . . .
C18 C -0.0986(2) 0.4990(2) 0.83571(12) 0.0278(4) Uani 1 1 d . . . . .
H18 H -0.0413 0.4077 0.8615 0.033 Uiso 1 1 calc R . . . .
C19 C 0.2103(2) 0.6270(2) 0.88439(12) 0.0264(4) Uani 1 1 d . . . . .
C20 C 0.1023(2) 0.7192(2) 0.93809(13) 0.0361(4) Uani 1 1 d . . . . .
H20 H 0.0015 0.7335 0.9304 0.043 Uiso 1 1 calc R . . . .
C21 C 0.1408(3) 0.7908(3) 1.00305(15) 0.0440(5) Uani 1 1 d . . . . .
H21 H 0.0661 0.8549 1.0389 0.053 Uiso 1 1 calc R . . . .
C22 C 0.2869(3) 0.7691(3) 1.01571(14) 0.0432(5) Uani 1 1 d . . . . .
H22 H 0.3131 0.8171 1.0608 0.052 Uiso 1 1 calc R . . . .
C23 C 0.3952(3) 0.6774(3) 0.96280(16) 0.0466(6) Uani 1 1 d . . . . .
H23 H 0.4961 0.6620 0.9717 0.056 Uiso 1 1 calc R . . . .
C24 C 0.3571(2) 0.6076(2) 0.89655(14) 0.0380(5) Uani 1 1 d . . . . .
H24 H 0.4318 0.5464 0.8594 0.046 Uiso 1 1 calc R . . . .
C25 C 0.24695(19) 0.34649(19) 0.84204(12) 0.0259(4) Uani 1 1 d . . . . .
C26 C 0.2431(2) 0.3142(2) 0.93263(13) 0.0331(4) Uani 1 1 d . . . . .
H26 H 0.2028 0.3887 0.9729 0.040 Uiso 1 1 calc R . . . .
C27 C 0.2972(3) 0.1748(3) 0.96386(16) 0.0443(5) Uani 1 1 d . . . . .
H27 H 0.2948 0.1535 1.0255 0.053 Uiso 1 1 calc R . . . .
C28 C 0.3555(3) 0.0652(2) 0.90520(17) 0.0481(6) Uani 1 1 d . . . . .
H28 H 0.3924 -0.0308 0.9268 0.058 Uiso 1 1 calc R . . . .
C29 C 0.3597(2) 0.0956(2) 0.81570(16) 0.0425(5) Uani 1 1 d . . . . .
H29 H 0.3986 0.0207 0.7757 0.051 Uiso 1 1 calc R . . . .
C30 C 0.3071(2) 0.2358(2) 0.78419(13) 0.0312(4) Uani 1 1 d . . . . .
H30 H 0.3121 0.2565 0.7227 0.037 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.1881(5) . ?
Cu1 N1 1.9796(18) . ?
Cu1 N2 2.1367(15) . ?
Cu1 N3 2.1500(15) . ?
S1 C1 1.644(2) . ?
S2 C9 1.7113(19) . ?
S2 C12 1.703(2) . ?
P1 C13 1.8307(18) . ?
P1 C19 1.8274(19) . ?
P1 C25 1.8242(18) . ?
O1 C8 1.210(2) . ?
N1 C1 1.155(3) . ?
N2 C2 1.337(2) . ?
N2 C6 1.347(2) . ?
N3 N4 1.372(2) . ?
N3 C7 1.283(2) . ?
N4 H4 0.8800 . ?
N4 C8 1.371(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 C7 1.454(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.481(3) . ?
C9 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.348(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(3) . ?
C13 C18 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 C24 1.389(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(3) . ?
C25 C30 1.392(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 119.82(5) . . ?
N1 Cu1 N2 99.81(7) . . ?
N1 Cu1 N3 101.96(6) . . ?
N2 Cu1 P1 121.68(4) . . ?
N2 Cu1 N3 77.57(6) . . ?
N3 Cu1 P1 126.46(5) . . ?
C12 S2 C9 91.95(10) . . ?
C13 P1 Cu1 114.06(6) . . ?
C19 P1 Cu1 112.95(6) . . ?
C19 P1 C13 103.11(8) . . ?
C25 P1 Cu1 118.17(6) . . ?
C25 P1 C13 104.03(8) . . ?
C25 P1 C19 102.81(8) . . ?
C1 N1 Cu1 165.86(16) . . ?
C2 N2 Cu1 129.80(13) . . ?
C2 N2 C6 117.17(16) . . ?
C6 N2 Cu1 112.62(12) . . ?
N4 N3 Cu1 131.07(12) . . ?
C7 N3 Cu1 113.24(12) . . ?
C7 N3 N4 115.66(16) . . ?
N3 N4 H4 119.9 . . ?
C8 N4 N3 120.22(15) . . ?
C8 N4 H4 119.9 . . ?
N1 C1 S1 177.09(17) . . ?
N2 C2 H2 118.4 . . ?
N2 C2 C3 123.24(19) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.80(18) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C3 C4 C5 118.81(18) . . ?
C5 C4 H4A 120.6 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.85(19) . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C5 123.11(17) . . ?
N2 C6 C7 116.47(16) . . ?
C5 C6 C7 120.41(17) . . ?
N3 C7 C6 119.30(17) . . ?
N3 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
O1 C8 N4 123.44(17) . . ?
O1 C8 C9 122.92(18) . . ?
N4 C8 C9 113.61(16) . . ?
C8 C9 S2 117.44(14) . . ?
C10 C9 S2 111.02(14) . . ?
C10 C9 C8 131.35(17) . . ?
C9 C10 H10 124.0 . . ?
C9 C10 C11 112.02(18) . . ?
C11 C10 H10 124.0 . . ?
C10 C11 H11 123.5 . . ?
C12 C11 C10 113.01(19) . . ?
C12 C11 H11 123.5 . . ?
S2 C12 H12 124.0 . . ?
C11 C12 S2 111.99(16) . . ?
C11 C12 H12 124.0 . . ?
C14 C13 P1 116.40(14) . . ?
C18 C13 P1 124.62(14) . . ?
C18 C13 C14 118.94(17) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.29(19) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.36(19) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.77(18) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.31(19) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.32(18) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 P1 124.21(15) . . ?
C20 C19 C24 119.00(18) . . ?
C24 C19 P1 116.78(14) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.3(2) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 P1 122.44(15) . . ?
C30 C25 P1 118.57(14) . . ?
C30 C25 C26 118.98(18) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.51(19) . . ?
C29 C30 H30 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C13 C14 -46.13(16) . . . . ?
Cu1 P1 C13 C18 131.30(14) . . . . ?
Cu1 P1 C19 C20 123.25(16) . . . . ?
Cu1 P1 C19 C24 -56.01(17) . . . . ?
Cu1 P1 C25 C26 158.75(14) . . . . ?
Cu1 P1 C25 C30 -22.54(17) . . . . ?
Cu1 N2 C2 C3 170.84(15) . . . . ?
Cu1 N2 C6 C5 -172.26(16) . . . . ?
Cu1 N2 C6 C7 8.7(2) . . . . ?
Cu1 N3 N4 C8 -6.9(3) . . . . ?
Cu1 N3 C7 C6 -3.9(2) . . . . ?
S2 C9 C10 C11 -0.7(2) . . . . ?
P1 C13 C14 C15 177.22(16) . . . . ?
P1 C13 C18 C17 -176.35(15) . . . . ?
P1 C19 C20 C21 -179.37(17) . . . . ?
P1 C19 C24 C23 -179.32(19) . . . . ?
P1 C25 C26 C27 178.35(16) . . . . ?
P1 C25 C30 C29 -177.55(16) . . . . ?
O1 C8 C9 S2 3.8(3) . . . . ?
O1 C8 C9 C10 -170.8(2) . . . . ?
N2 C2 C3 C4 0.5(3) . . . . ?
N2 C6 C7 N3 -3.3(3) . . . . ?
N3 N4 C8 O1 1.5(3) . . . . ?
N3 N4 C8 C9 -176.61(16) . . . . ?
N4 N3 C7 C6 177.93(17) . . . . ?
N4 C8 C9 S2 -178.07(14) . . . . ?
N4 C8 C9 C10 7.3(3) . . . . ?
C2 N2 C6 C5 1.2(3) . . . . ?
C2 N2 C6 C7 -177.93(17) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 N2 -0.3(3) . . . . ?
C4 C5 C6 C7 178.74(18) . . . . ?
C5 C6 C7 N3 177.56(19) . . . . ?
C6 N2 C2 C3 -1.3(3) . . . . ?
C7 N3 N4 C8 170.91(18) . . . . ?
C8 C9 C10 C11 174.1(2) . . . . ?
C9 S2 C12 C11 0.39(19) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C10 C11 C12 S2 -0.9(3) . . . . ?
C12 S2 C9 C8 -175.45(16) . . . . ?
C12 S2 C9 C10 0.20(17) . . . . ?
C13 P1 C19 C20 -0.33(19) . . . . ?
C13 P1 C19 C24 -179.59(16) . . . . ?
C13 P1 C25 C26 -73.63(17) . . . . ?
C13 P1 C25 C30 105.08(15) . . . . ?
C13 C14 C15 C16 -0.9(3) . . . . ?
C14 C13 C18 C17 1.0(3) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C13 -0.5(3) . . . . ?
C18 C13 C14 C15 -0.4(3) . . . . ?
C19 P1 C13 C14 76.72(16) . . . . ?
C19 P1 C13 C18 -105.85(16) . . . . ?
C19 P1 C25 C26 33.62(18) . . . . ?
C19 P1 C25 C30 -147.66(15) . . . . ?
C19 C20 C21 C22 -1.0(4) . . . . ?
C20 C19 C24 C23 1.4(3) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C19 -1.5(4) . . . . ?
C24 C19 C20 C21 -0.1(3) . . . . ?
C25 P1 C13 C14 -176.25(15) . . . . ?
C25 P1 C13 C18 1.19(17) . . . . ?
C25 P1 C19 C20 -108.28(18) . . . . ?
C25 P1 C19 C24 72.46(17) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C26 C25 C30 C29 1.2(3) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C28 C29 C30 C25 -1.4(3) . . . . ?
C30 C25 C26 C27 -0.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cuscn542_red
_database_code_depnum_ccdc_archive 'CCDC 1401345'
_audit_update_record             
;
2016-03-19 deposited with the CCDC.
2016-08-09 downloaded from the CCDC.
;
_audit_creation_date             2015-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            C1S
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Cu N4 O P S2'
_chemical_formula_sum            'C30 H24 Cu N4 O P S2'
_chemical_formula_weight         615.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H24N4O1S2P1Cu1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7768(9)
_cell_length_b                   11.0362(8)
_cell_length_c                   12.2584(5)
_cell_angle_alpha                85.195(5)
_cell_angle_beta                 78.024(5)
_cell_angle_gamma                80.116(6)
_cell_volume                     1403.28(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4129
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      28.2660
_cell_measurement_theta_min      3.7610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9736
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.466
_diffrn_reflns_theta_min         3.402
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -33.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9733   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -82.00   11.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9733  -77.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   49.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9733   77.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega    6.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5983  -99.0000 -120.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0243961000
_diffrn_orient_matrix_UB_12      -0.0257017000
_diffrn_orient_matrix_UB_13      0.0535383000
_diffrn_orient_matrix_UB_21      -0.0512319000
_diffrn_orient_matrix_UB_22      0.0502274000
_diffrn_orient_matrix_UB_23      0.0077521000
_diffrn_orient_matrix_UB_31      -0.0377264000
_diffrn_orient_matrix_UB_32      -0.0329151000
_diffrn_orient_matrix_UB_33      -0.0241044000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4999
_reflns_number_total             6265
_reflns_odcompleteness_completeness 98.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+0.4153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C2(H2), C3(H3), C4(H4A), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12),
  C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.30371(3) 0.36361(3) 0.64691(2) 0.02451(11) Uani 1 1 d . . . . .
S1 S 0.14745(9) 0.52919(7) 0.69758(6) 0.0377(2) Uani 1 1 d . . . . .
S2 S 0.62524(9) 0.37004(11) 0.97050(7) 0.0562(3) Uani 1 1 d . . . . .
P1 P 0.29364(7) 0.19193(6) 0.75091(5) 0.02152(16) Uani 1 1 d . . . . .
O1 O 0.4510(2) 0.40656(19) 0.81030(16) 0.0356(5) Uani 1 1 d . . . . .
N1 N 0.1276(3) 0.6560(2) 0.4911(2) 0.0369(6) Uani 1 1 d . . . . .
N2 N 0.3275(2) 0.35194(19) 0.47757(17) 0.0240(5) Uani 1 1 d . . . . .
N3 N 0.5094(2) 0.36432(19) 0.59099(17) 0.0235(5) Uani 1 1 d . . . . .
N4 N 0.6013(2) 0.3576(2) 0.65400(18) 0.0277(5) Uani 1 1 d . . . . .
H4 H 0.6834 0.3420 0.6233 0.033 Uiso 1 1 calc R . . . .
C1 C 0.1347(3) 0.6025(2) 0.5755(2) 0.0279(6) Uani 1 1 d . . . . .
C2 C 0.2344(3) 0.3541(3) 0.4199(2) 0.0313(7) Uani 1 1 d . . . . .
H2 H 0.1477 0.3637 0.4592 0.038 Uiso 1 1 calc R . . . .
C3 C 0.2590(3) 0.3431(3) 0.3054(2) 0.0379(8) Uani 1 1 d . . . . .
H3 H 0.1904 0.3452 0.2672 0.046 Uiso 1 1 calc R . . . .
C4 C 0.3837(4) 0.3290(3) 0.2480(2) 0.0394(8) Uani 1 1 d . . . . .
H4A H 0.4029 0.3195 0.1697 0.047 Uiso 1 1 calc R . . . .
C5 C 0.4815(3) 0.3288(3) 0.3059(2) 0.0338(7) Uani 1 1 d . . . . .
H5 H 0.5686 0.3207 0.2678 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4497(3) 0.3407(2) 0.4205(2) 0.0255(6) Uani 1 1 d . . . . .
C7 C 0.5477(3) 0.3415(2) 0.4872(2) 0.0274(6) Uani 1 1 d . . . . .
H7 H 0.6366 0.3256 0.4549 0.033 Uiso 1 1 calc R . . . .
C8 C 0.5630(3) 0.3758(2) 0.7659(2) 0.0277(6) Uani 1 1 d . . . . .
C9 C 0.6674(3) 0.3550(3) 0.8292(2) 0.0295(6) Uani 1 1 d . . . . .
C10 C 0.7965(3) 0.3270(3) 0.7971(3) 0.0431(8) Uani 1 1 d . . . . .
H10 H 0.8391 0.3164 0.7217 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8614(4) 0.3153(4) 0.8872(3) 0.0540(10) Uani 1 1 d . . . . .
H11 H 0.9520 0.2952 0.8793 0.065 Uiso 1 1 calc R . . . .
C12 C 0.7806(4) 0.3356(4) 0.9854(3) 0.0534(10) Uani 1 1 d . . . . .
H12 H 0.8072 0.3312 1.0550 0.064 Uiso 1 1 calc R . . . .
C13 C 0.4516(3) 0.1023(2) 0.7523(2) 0.0255(6) Uani 1 1 d . . . . .
C14 C 0.5263(3) 0.0618(3) 0.6512(2) 0.0325(7) Uani 1 1 d . . . . .
H14 H 0.4916 0.0767 0.5853 0.039 Uiso 1 1 calc R . . . .
C15 C 0.6497(3) 0.0006(3) 0.6454(3) 0.0390(7) Uani 1 1 d . . . . .
H15 H 0.6991 -0.0277 0.5762 0.047 Uiso 1 1 calc R . . . .
C16 C 0.7012(3) -0.0194(3) 0.7403(3) 0.0457(8) Uani 1 1 d . . . . .
H16 H 0.7865 -0.0617 0.7364 0.055 Uiso 1 1 calc R . . . .
C17 C 0.6299(3) 0.0215(3) 0.8407(3) 0.0479(9) Uani 1 1 d . . . . .
H17 H 0.6664 0.0081 0.9058 0.057 Uiso 1 1 calc R . . . .
C18 C 0.5049(3) 0.0823(3) 0.8472(2) 0.0356(7) Uani 1 1 d . . . . .
H18 H 0.4559 0.1102 0.9168 0.043 Uiso 1 1 calc R . . . .
C19 C 0.2085(3) 0.0853(2) 0.7013(2) 0.0232(6) Uani 1 1 d . . . . .
C20 C 0.0995(3) 0.1357(2) 0.6591(2) 0.0264(6) Uani 1 1 d . . . . .
H20 H 0.0758 0.2226 0.6526 0.032 Uiso 1 1 calc R . . . .
C21 C 0.0254(3) 0.0596(3) 0.6267(2) 0.0319(7) Uani 1 1 d . . . . .
H21 H -0.0502 0.0945 0.5999 0.038 Uiso 1 1 calc R . . . .
C22 C 0.0609(3) -0.0665(3) 0.6332(2) 0.0334(7) Uani 1 1 d . . . . .
H22 H 0.0104 -0.1184 0.6103 0.040 Uiso 1 1 calc R . . . .
C23 C 0.1703(3) -0.1170(3) 0.6733(2) 0.0308(6) Uani 1 1 d . . . . .
H23 H 0.1952 -0.2039 0.6772 0.037 Uiso 1 1 calc R . . . .
C24 C 0.2436(3) -0.0423(2) 0.7075(2) 0.0272(6) Uani 1 1 d . . . . .
H24 H 0.3182 -0.0778 0.7355 0.033 Uiso 1 1 calc R . . . .
C25 C 0.2113(3) 0.2045(2) 0.8960(2) 0.0232(6) Uani 1 1 d . . . . .
C26 C 0.1565(3) 0.1087(3) 0.9575(2) 0.0270(6) Uani 1 1 d . . . . .
H26 H 0.1686 0.0307 0.9260 0.032 Uiso 1 1 calc R . . . .
C27 C 0.0845(3) 0.1256(3) 1.0641(2) 0.0308(6) Uani 1 1 d . . . . .
H27 H 0.0475 0.0596 1.1057 0.037 Uiso 1 1 calc R . . . .
C28 C 0.0667(3) 0.2392(3) 1.1098(2) 0.0319(7) Uani 1 1 d . . . . .
H28 H 0.0163 0.2514 1.1825 0.038 Uiso 1 1 calc R . . . .
C29 C 0.1211(3) 0.3342(3) 1.0510(2) 0.0317(7) Uani 1 1 d . . . . .
H29 H 0.1090 0.4117 1.0834 0.038 Uiso 1 1 calc R . . . .
C30 C 0.1941(3) 0.3177(2) 0.9443(2) 0.0278(6) Uani 1 1 d . . . . .
H30 H 0.2324 0.3837 0.9041 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.2936(8) . ?
Cu1 P1 2.1989(7) . ?
Cu1 N2 2.050(2) . ?
Cu1 N3 2.181(2) . ?
S1 C1 1.661(3) . ?
S2 C9 1.711(3) . ?
S2 C12 1.696(4) . ?
P1 C13 1.819(3) . ?
P1 C19 1.822(3) . ?
P1 C25 1.820(3) . ?
O1 C8 1.219(3) . ?
N1 C1 1.157(3) . ?
N2 C2 1.338(3) . ?
N2 C6 1.347(4) . ?
N3 N4 1.367(3) . ?
N3 C7 1.285(3) . ?
N4 H4 0.8800 . ?
N4 C8 1.369(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C6 C7 1.465(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.472(4) . ?
C9 C10 1.353(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.341(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 C18 1.387(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 C24 1.393(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(4) . ?
C25 C30 1.395(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 S1 117.60(3) . . ?
N2 Cu1 S1 107.38(7) . . ?
N2 Cu1 P1 117.49(6) . . ?
N2 Cu1 N3 77.64(9) . . ?
N3 Cu1 S1 127.28(6) . . ?
N3 Cu1 P1 103.74(6) . . ?
C1 S1 Cu1 102.46(10) . . ?
C12 S2 C9 91.99(16) . . ?
C13 P1 Cu1 112.32(9) . . ?
C13 P1 C19 103.33(12) . . ?
C13 P1 C25 106.63(12) . . ?
C19 P1 Cu1 113.80(8) . . ?
C25 P1 Cu1 117.45(9) . . ?
C25 P1 C19 101.87(12) . . ?
C2 N2 Cu1 126.4(2) . . ?
C6 N2 Cu1 115.66(18) . . ?
C6 N2 C2 118.0(2) . . ?
N4 N3 Cu1 128.58(17) . . ?
C7 N3 Cu1 112.19(18) . . ?
C7 N3 N4 117.4(2) . . ?
N3 N4 H4 120.7 . . ?
N3 N4 C8 118.6(2) . . ?
C8 N4 H4 120.7 . . ?
N1 C1 S1 178.1(3) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.7(3) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4A 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C5 C4 H4A 120.5 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(3) . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C5 122.4(3) . . ?
N2 C6 C7 115.7(2) . . ?
C5 C6 C7 121.8(3) . . ?
N3 C7 C6 117.8(3) . . ?
N3 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
O1 C8 N4 122.9(3) . . ?
O1 C8 C9 122.2(2) . . ?
N4 C8 C9 114.9(3) . . ?
C8 C9 S2 117.2(2) . . ?
C10 C9 S2 110.6(2) . . ?
C10 C9 C8 132.1(3) . . ?
C9 C10 H10 123.5 . . ?
C9 C10 C11 113.0(3) . . ?
C11 C10 H10 123.5 . . ?
C10 C11 H11 123.8 . . ?
C12 C11 C10 112.4(3) . . ?
C12 C11 H11 123.8 . . ?
S2 C12 H12 124.0 . . ?
C11 C12 S2 112.0(2) . . ?
C11 C12 H12 124.0 . . ?
C14 C13 P1 118.1(2) . . ?
C14 C13 C18 118.7(3) . . ?
C18 C13 P1 122.9(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C20 C19 P1 117.10(19) . . ?
C20 C19 C24 119.1(2) . . ?
C24 C19 P1 123.8(2) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P1 122.5(2) . . ?
C26 C25 C30 118.8(2) . . ?
C30 C25 P1 118.5(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.2(3) . . ?
C29 C30 H30 119.9 . . ?

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 P1 C13 C14 -60.5(2) . . . . ?
Cu1 P1 C13 C18 113.5(2) . . . . ?
Cu1 P1 C19 C20 -39.1(2) . . . . ?
Cu1 P1 C19 C24 143.6(2) . . . . ?
Cu1 P1 C25 C26 155.3(2) . . . . ?
Cu1 P1 C25 C30 -19.6(3) . . . . ?
Cu1 N2 C2 C3 -178.6(2) . . . . ?
Cu1 N2 C6 C5 178.4(2) . . . . ?
Cu1 N2 C6 C7 -1.4(3) . . . . ?
Cu1 N3 N4 C8 -13.8(3) . . . . ?
Cu1 N3 C7 C6 10.4(3) . . . . ?
S2 C9 C10 C11 1.2(4) . . . . ?
P1 C13 C14 C15 175.7(2) . . . . ?
P1 C13 C18 C17 -174.8(3) . . . . ?
P1 C19 C20 C21 -175.8(2) . . . . ?
P1 C19 C24 C23 176.7(2) . . . . ?
P1 C25 C26 C27 -173.9(2) . . . . ?
P1 C25 C30 C29 173.8(2) . . . . ?
O1 C8 C9 S2 2.4(4) . . . . ?
O1 C8 C9 C10 -176.3(3) . . . . ?
N2 C2 C3 C4 0.1(4) . . . . ?
N2 C6 C7 N3 -6.5(4) . . . . ?
N3 N4 C8 O1 -5.5(4) . . . . ?
N3 N4 C8 C9 174.3(2) . . . . ?
N4 N3 C7 C6 176.2(2) . . . . ?
N4 C8 C9 S2 -177.39(19) . . . . ?
N4 C8 C9 C10 3.9(5) . . . . ?
C2 N2 C6 C5 -1.4(4) . . . . ?
C2 N2 C6 C7 178.7(2) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C4 C5 C6 N2 0.3(4) . . . . ?
C4 C5 C6 C7 -179.9(3) . . . . ?
C5 C6 C7 N3 173.7(2) . . . . ?
C6 N2 C2 C3 1.3(4) . . . . ?
C7 N3 N4 C8 -177.0(2) . . . . ?
C8 C9 C10 C11 179.9(3) . . . . ?
C9 S2 C12 C11 0.9(3) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C10 C11 C12 S2 -0.4(5) . . . . ?
C12 S2 C9 C8 179.9(2) . . . . ?
C12 S2 C9 C10 -1.2(3) . . . . ?
C13 P1 C19 C20 -161.2(2) . . . . ?
C13 P1 C19 C24 21.5(3) . . . . ?
C13 P1 C25 C26 -77.7(3) . . . . ?
C13 P1 C25 C30 107.4(2) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C13 C18 C17 -0.9(4) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C16 C17 C18 C13 -0.2(5) . . . . ?
C18 C13 C14 C15 1.5(4) . . . . ?
C19 P1 C13 C14 62.6(2) . . . . ?
C19 P1 C13 C18 -123.4(2) . . . . ?
C19 P1 C25 C26 30.3(3) . . . . ?
C19 P1 C25 C30 -144.7(2) . . . . ?
C19 C20 C21 C22 -1.7(4) . . . . ?
C20 C19 C24 C23 -0.6(4) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C19 -0.5(4) . . . . ?
C24 C19 C20 C21 1.7(4) . . . . ?
C25 P1 C13 C14 169.5(2) . . . . ?
C25 P1 C13 C18 -16.5(3) . . . . ?
C25 P1 C19 C20 88.3(2) . . . . ?
C25 P1 C19 C24 -89.0(2) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C25 C30 C29 -1.3(4) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C28 C29 C30 C25 0.6(4) . . . . ?
C30 C25 C26 C27 1.0(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cuscn557_hex
_database_code_depnum_ccdc_archive 'CCDC 1469717'
_audit_update_record             
;
2016-03-19 deposited with the CCDC.
2016-08-09 downloaded from the CCDC.
;
_audit_creation_date             2015-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            C2P
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H9 Cu N4 O2 S'
_chemical_formula_sum            'C12 H9 Cu N4 O2 S'
_chemical_formula_weight         336.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H24 N4 O2 S1 P1 Cu1'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7005(7)
_cell_length_b                   8.0099(4)
_cell_length_c                   10.3633(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.374(4)
_cell_angle_gamma                90
_cell_volume                     1299.48(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2204
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      70.6380
_cell_measurement_theta_min      5.6270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6647
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.960
_diffrn_reflns_theta_min         5.652
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   12.00  103.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1263   77.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega   78.00  104.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1263   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  108.00  168.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   61.0000   60.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega   94.00  173.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000    0.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega   49.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega   42.00  135.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000  -91.4984 93

#__ type_ start__ end____ width___ exp.time_
  7 omega   45.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega   44.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega   48.00  119.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -90.0000  148.9646 71

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000   67.3253 66

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega   37.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega    9.00   75.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1263   77.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
 19 omega   35.00  108.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1263  178.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000    0.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 21 omega   37.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 22 omega  -25.00   71.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1263  -99.0000 -150.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0384066000
_diffrn_orient_matrix_UB_12      -0.0122220000
_diffrn_orient_matrix_UB_13      0.1320530000
_diffrn_orient_matrix_UB_21      0.0484514000
_diffrn_orient_matrix_UB_22      -0.1649265000
_diffrn_orient_matrix_UB_23      0.0278075000
_diffrn_orient_matrix_UB_31      0.0766748000
_diffrn_orient_matrix_UB_32      0.0983054000
_diffrn_orient_matrix_UB_33      0.0629219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2000
_reflns_number_total             2480
_reflns_odcompleteness_completeness 99.72
_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 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+0.0632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3A), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.80092(3) 0.32620(5) 0.22590(4) 0.02896(14) Uani 1 1 d . . . . .
S1 S 0.83249(5) 0.44373(9) 0.67184(6) 0.02917(17) Uani 1 1 d . . . . .
O1 O 0.61640(13) 0.2329(3) 0.2456(2) 0.0340(5) Uani 1 1 d . . . . .
O2 O 0.45645(13) 0.1139(3) 0.1707(2) 0.0349(5) Uani 1 1 d . . . . .
N1 N 0.87037(15) 0.4996(3) 0.1231(2) 0.0260(5) Uani 1 1 d . . . . .
N2 N 0.70938(14) 0.4013(3) 0.0746(2) 0.0241(5) Uani 1 1 d . . . . .
N3 N 0.63115(14) 0.3319(3) 0.0414(2) 0.0281(5) Uani 1 1 d . . . . .
H3 H 0.6088 0.3374 -0.0390 0.034 Uiso 1 1 calc R . . . .
N4 N 0.80970(15) 0.3833(3) 0.4050(2) 0.0269(5) Uani 1 1 d . . . . .
C1 C 0.94805(18) 0.5610(4) 0.1562(3) 0.0278(6) Uani 1 1 d . . . . .
H1 H 0.9794 0.5166 0.2304 0.033 Uiso 1 1 calc R . . . .
C2 C 0.98505(18) 0.6863(4) 0.0872(3) 0.0317(6) Uani 1 1 d . . . . .
H2 H 1.0403 0.7277 0.1141 0.038 Uiso 1 1 calc R . . . .
C3 C 0.9401(2) 0.7496(4) -0.0213(3) 0.0330(6) Uani 1 1 d . . . . .
H3A H 0.9641 0.8355 -0.0703 0.040 Uiso 1 1 calc R . . . .
C4 C 0.85960(18) 0.6871(4) -0.0584(3) 0.0284(6) Uani 1 1 d . . . . .
H4 H 0.8277 0.7285 -0.1333 0.034 Uiso 1 1 calc R . . . .
C5 C 0.82656(17) 0.5618(3) 0.0167(3) 0.0229(5) Uani 1 1 d . . . . .
C6 C 0.74158(17) 0.4906(4) -0.0132(3) 0.0259(5) Uani 1 1 d . . . . .
H6 H 0.7111 0.5094 -0.0946 0.031 Uiso 1 1 calc R . . . .
C7 C 0.58784(17) 0.2542(3) 0.1338(3) 0.0266(5) Uani 1 1 d . . . . .
C8 C 0.50146(18) 0.2018(4) 0.0854(3) 0.0279(6) Uani 1 1 d . . . . .
C9 C 0.45299(19) 0.2246(4) -0.0270(3) 0.0343(6) Uani 1 1 d . . . . .
H9 H 0.4692 0.2819 -0.1016 0.041 Uiso 1 1 calc R . . . .
C10 C 0.3735(2) 0.1466(4) -0.0115(3) 0.0377(7) Uani 1 1 d . . . . .
H10 H 0.3261 0.1405 -0.0740 0.045 Uiso 1 1 calc R . . . .
C11 C 0.3781(2) 0.0829(4) 0.1086(3) 0.0387(7) Uani 1 1 d . . . . .
H11 H 0.3332 0.0245 0.1454 0.046 Uiso 1 1 calc R . . . .
C12 C 0.81961(16) 0.4084(3) 0.5144(3) 0.0238(5) 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 2.2972(8) 4_565 ?
Cu1 N1 2.105(2) . ?
Cu1 N2 2.131(2) . ?
Cu1 N4 1.906(2) . ?
S1 Cu1 2.2972(8) 4_566 ?
S1 C12 1.653(3) . ?
O1 C7 1.222(4) . ?
O2 C8 1.368(3) . ?
O2 C11 1.366(4) . ?
N1 C1 1.335(4) . ?
N1 C5 1.350(4) . ?
N2 N3 1.368(3) . ?
N2 C6 1.290(4) . ?
N3 H3 0.8800 . ?
N3 C7 1.366(4) . ?
N4 C12 1.151(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.462(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.471(4) . ?
C8 C9 1.354(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.415(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.342(5) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 S1 111.59(7) . 4_565 ?
N1 Cu1 N2 77.74(9) . . ?
N2 Cu1 S1 103.41(6) . 4_565 ?
N4 Cu1 S1 117.54(8) . 4_565 ?
N4 Cu1 N1 109.44(10) . . ?
N4 Cu1 N2 130.04(10) . . ?
C12 S1 Cu1 93.84(10) . 4_566 ?
C11 O2 C8 106.3(2) . . ?
C1 N1 Cu1 127.7(2) . . ?
C1 N1 C5 118.2(2) . . ?
C5 N1 Cu1 113.94(18) . . ?
N3 N2 Cu1 127.79(18) . . ?
C6 N2 Cu1 113.36(18) . . ?
C6 N2 N3 116.1(2) . . ?
N2 N3 H3 120.2 . . ?
C7 N3 N2 119.6(2) . . ?
C7 N3 H3 120.2 . . ?
C12 N4 Cu1 174.8(2) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(3) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3A 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.2(2) . . ?
N1 C5 C6 115.4(2) . . ?
C4 C5 C6 122.3(3) . . ?
N2 C6 C5 117.9(2) . . ?
N2 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
O1 C7 N3 124.2(3) . . ?
O1 C7 C8 123.1(3) . . ?
N3 C7 C8 112.7(2) . . ?
O2 C8 C7 115.8(2) . . ?
C9 C8 O2 110.0(3) . . ?
C9 C8 C7 134.3(3) . . ?
C8 C9 H9 126.7 . . ?
C8 C9 C10 106.6(3) . . ?
C10 C9 H9 126.7 . . ?
C9 C10 H10 126.7 . . ?
C11 C10 C9 106.7(3) . . ?
C11 C10 H10 126.7 . . ?
O2 C11 H11 124.7 . . ?
C10 C11 O2 110.5(3) . . ?
C10 C11 H11 124.7 . . ?
N4 C12 S1 179.2(3) . . ?

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 N1 C1 C2 -174.0(2) . . . . ?
Cu1 N1 C5 C4 175.2(2) . . . . ?
Cu1 N1 C5 C6 -3.9(3) . . . . ?
Cu1 N2 N3 C7 28.6(3) . . . . ?
Cu1 N2 C6 C5 -14.9(3) . . . . ?
O1 C7 C8 O2 -5.3(4) . . . . ?
O1 C7 C8 C9 172.4(3) . . . . ?
O2 C8 C9 C10 -0.2(4) . . . . ?
N1 C1 C2 C3 -0.7(4) . . . . ?
N1 C5 C6 N2 12.9(4) . . . . ?
N2 N3 C7 O1 -4.4(4) . . . . ?
N2 N3 C7 C8 174.1(2) . . . . ?
N3 N2 C6 C5 -177.7(2) . . . . ?
N3 C7 C8 O2 176.1(2) . . . . ?
N3 C7 C8 C9 -6.1(5) . . . . ?
C1 N1 C5 C4 -0.2(4) . . . . ?
C1 N1 C5 C6 -179.3(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C3 C4 C5 C6 178.7(3) . . . . ?
C4 C5 C6 N2 -166.1(3) . . . . ?
C5 N1 C1 C2 0.7(4) . . . . ?
C6 N2 N3 C7 -171.5(2) . . . . ?
C7 C8 C9 C10 -178.0(3) . . . . ?
C8 O2 C11 C10 0.6(4) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 O2 -0.7(4) . . . . ?
C11 O2 C8 C7 178.0(3) . . . . ?
C11 O2 C8 C9 -0.2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cuscn557
_database_code_depnum_ccdc_archive 'CCDC 1469718'
_audit_update_record             
;
2016-03-19 deposited with the CCDC.
2016-08-09 downloaded from the CCDC.
;
_audit_creation_date             2015-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            C2N
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Cu N4 O2 P S'
_chemical_formula_sum            'C30 H24 Cu N4 O2 P S'
_chemical_formula_weight         599.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H24 N4 O2 S1 Cu1'
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'
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'
P P 0.2955 0.4335 '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'

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

_cell_length_a                   9.8386(7)
_cell_length_b                   10.1356(6)
_cell_length_c                   14.9963(10)
_cell_angle_alpha                90.004(5)
_cell_angle_beta                 90.051(6)
_cell_angle_gamma                113.105(7)
_cell_volume                     1375.48(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4447
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      71.0670
_cell_measurement_theta_min      4.7390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9340
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.489
_diffrn_reflns_theta_min         4.743
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   22.00   59.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega   51.00  100.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   38.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega   57.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   57.0000  -90.0000 67

#__ type_ start__ end____ width___ exp.time_
  4 omega   78.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   73.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   79.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000 -150.0000 99

#__ type_ start__ end____ width___ exp.time_
  7 omega  150.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega  100.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   80.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   99.0000  124.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega  113.00  175.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   38.0000   90.0000 62

#__ type_ start__ end____ width___ exp.time_
 11 omega   80.00  125.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
 12 omega   45.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
 15 omega   43.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   44.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
 19 omega   37.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 21 omega   45.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  120.0000 61

#__ type_ start__ end____ width___ exp.time_
 22 omega  122.00  147.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   87.00  125.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 24 omega   76.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 25 omega   50.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 26 omega   38.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  -60.0000 104

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   37.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega   37.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
 30 omega   16.00   55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -57.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 31 omega   33.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500 -125.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 32 omega  -13.00   63.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -57.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
 33 omega  -14.00   15.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
 34 omega  -68.00  -16.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 35 omega  -18.00   14.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
 36 omega  -99.00  -18.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  125.0000   30.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0637581000
_diffrn_orient_matrix_UB_12      0.1089678000
_diffrn_orient_matrix_UB_13      0.0309763000
_diffrn_orient_matrix_UB_21      0.0735872000
_diffrn_orient_matrix_UB_22      0.0093725000
_diffrn_orient_matrix_UB_23      0.0918162000
_diffrn_orient_matrix_UB_31      0.1396544000
_diffrn_orient_matrix_UB_32      0.1238756000
_diffrn_orient_matrix_UB_33      -0.0341061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4574
_reflns_number_total             5213
_reflns_odcompleteness_completeness 99.39
_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 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+0.4868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3A), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.74617(3) 0.57838(3) 0.67309(2) 0.03209(11) Uani 1 1 d . . . . .
S1 S 0.57172(7) 0.92772(6) 0.57904(4) 0.04275(16) Uani 1 1 d . . . . .
P1 P 0.82683(5) 0.53786(6) 0.80207(3) 0.02713(13) Uani 1 1 d . . . . .
O1 O 0.44540(19) 0.3892(2) 0.73538(12) 0.0477(4) Uani 1 1 d . . . . .
O2 O 0.1625(2) 0.1820(2) 0.74900(14) 0.0594(5) Uani 1 1 d . . . . .
N1 N 0.8787(2) 0.61532(19) 0.55525(12) 0.0324(4) Uani 1 1 d . . . . .
N2 N 0.6048(2) 0.41853(19) 0.58226(12) 0.0323(4) Uani 1 1 d . . . . .
N3 N 0.4673(2) 0.3128(2) 0.59544(13) 0.0393(4) Uani 1 1 d . . . . .
H3 H 0.4259 0.2491 0.5534 0.047 Uiso 1 1 calc R . . . .
N4 N 0.6737(2) 0.7340(2) 0.65751(15) 0.0415(5) Uani 1 1 d . . . . .
C1 C 1.0157(3) 0.7123(3) 0.54015(17) 0.0394(5) Uani 1 1 d . . . . .
H1 H 1.0701 0.7680 0.5889 0.047 Uiso 1 1 calc R . . . .
C2 C 1.0816(3) 0.7352(3) 0.45699(18) 0.0437(6) Uani 1 1 d . . . . .
H2 H 1.1788 0.8057 0.4492 0.052 Uiso 1 1 calc R . . . .
C3 C 1.0047(3) 0.6544(3) 0.38560(17) 0.0421(5) Uani 1 1 d . . . . .
H3A H 1.0476 0.6684 0.3278 0.051 Uiso 1 1 calc R . . . .
C4 C 0.8636(3) 0.5525(3) 0.40001(16) 0.0408(5) Uani 1 1 d . . . . .
H4 H 0.8079 0.4947 0.3523 0.049 Uiso 1 1 calc R . . . .
C5 C 0.8051(2) 0.5365(2) 0.48509(15) 0.0336(5) Uani 1 1 d . . . . .
C6 C 0.6580(3) 0.4285(3) 0.50319(15) 0.0388(5) Uani 1 1 d . . . . .
H6 H 0.6022 0.3664 0.4572 0.047 Uiso 1 1 calc R . . . .
C7 C 0.3947(2) 0.3064(2) 0.67377(16) 0.0352(5) Uani 1 1 d . . . . .
C8 C 0.2451(3) 0.1904(3) 0.67575(16) 0.0375(5) Uani 1 1 d . . . . .
C9 C 0.1675(3) 0.0949(3) 0.61396(19) 0.0446(6) Uani 1 1 d . . . . .
H9 H 0.2000 0.0819 0.5562 0.054 Uiso 1 1 calc R . . . .
C10 C 0.0267(3) 0.0170(3) 0.6523(2) 0.0558(7) Uani 1 1 d . . . . .
H10 H -0.0527 -0.0604 0.6258 0.067 Uiso 1 1 calc R . . . .
C11 C 0.0273(3) 0.0726(4) 0.7318(2) 0.0605(8) Uani 1 1 d . . . . .
H11 H -0.0541 0.0418 0.7717 0.073 Uiso 1 1 calc R . . . .
C12 C 0.6339(2) 0.8155(2) 0.62674(15) 0.0340(5) Uani 1 1 d . . . . .
C13 C 0.7554(2) 0.3537(2) 0.84356(14) 0.0296(4) Uani 1 1 d . . . . .
C14 C 0.6949(2) 0.2418(2) 0.78223(16) 0.0365(5) Uani 1 1 d . . . . .
H14 H 0.6881 0.2627 0.7210 0.044 Uiso 1 1 calc R . . . .
C15 C 0.6446(3) 0.1000(3) 0.81070(19) 0.0467(6) Uani 1 1 d . . . . .
H15 H 0.6058 0.0240 0.7688 0.056 Uiso 1 1 calc R . . . .
C16 C 0.6512(3) 0.0699(3) 0.9000(2) 0.0498(6) Uani 1 1 d . . . . .
H16 H 0.6159 -0.0269 0.9195 0.060 Uiso 1 1 calc R . . . .
C17 C 0.7089(3) 0.1799(3) 0.96131(17) 0.0448(6) Uani 1 1 d . . . . .
H17 H 0.7125 0.1586 1.0227 0.054 Uiso 1 1 calc R . . . .
C18 C 0.7612(2) 0.3208(3) 0.93309(15) 0.0360(5) Uani 1 1 d . . . . .
H18 H 0.8016 0.3961 0.9753 0.043 Uiso 1 1 calc R . . . .
C19 C 0.7891(2) 0.6364(2) 0.89452(14) 0.0305(4) Uani 1 1 d . . . . .
C20 C 0.6433(3) 0.6183(3) 0.90700(18) 0.0421(5) Uani 1 1 d . . . . .
H20 H 0.5690 0.5579 0.8678 0.051 Uiso 1 1 calc R . . . .
C21 C 0.6047(3) 0.6877(3) 0.97631(19) 0.0503(6) Uani 1 1 d . . . . .
H21 H 0.5043 0.6736 0.9849 0.060 Uiso 1 1 calc R . . . .
C22 C 0.7117(4) 0.7767(3) 1.03244(19) 0.0549(7) Uani 1 1 d . . . . .
H22 H 0.6854 0.8240 1.0800 0.066 Uiso 1 1 calc R . . . .
C23 C 0.8580(4) 0.7975(4) 1.0197(2) 0.0643(9) Uani 1 1 d . . . . .
H23 H 0.9321 0.8604 1.0581 0.077 Uiso 1 1 calc R . . . .
C24 C 0.8974(3) 0.7271(3) 0.95142(19) 0.0496(6) Uani 1 1 d . . . . .
H24 H 0.9979 0.7408 0.9435 0.060 Uiso 1 1 calc R . . . .
C25 C 1.0275(2) 0.5931(2) 0.80622(14) 0.0295(4) Uani 1 1 d . . . . .
C26 C 1.1139(3) 0.7296(3) 0.77333(17) 0.0395(5) Uani 1 1 d . . . . .
H26 H 1.0672 0.7904 0.7531 0.047 Uiso 1 1 calc R . . . .
C27 C 1.2663(3) 0.7774(3) 0.76979(18) 0.0462(6) Uani 1 1 d . . . . .
H27 H 1.3238 0.8708 0.7481 0.055 Uiso 1 1 calc R . . . .
C28 C 1.3349(3) 0.6887(3) 0.79795(17) 0.0452(6) Uani 1 1 d . . . . .
H28 H 1.4393 0.7204 0.7943 0.054 Uiso 1 1 calc R . . . .
C29 C 1.2520(3) 0.5548(3) 0.83115(16) 0.0408(5) Uani 1 1 d . . . . .
H29 H 1.2994 0.4948 0.8513 0.049 Uiso 1 1 calc R . . . .
C30 C 1.0982(2) 0.5066(2) 0.83545(14) 0.0324(4) Uani 1 1 d . . . . .
H30 H 1.0417 0.4139 0.8586 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.1892(6) . ?
Cu1 N1 2.1409(19) . ?
Cu1 N2 2.1547(18) . ?
Cu1 N4 1.983(2) . ?
S1 C12 1.651(2) . ?
P1 C13 1.827(2) . ?
P1 C19 1.830(2) . ?
P1 C25 1.830(2) . ?
O1 C7 1.216(3) . ?
O2 C8 1.350(3) . ?
O2 C11 1.381(4) . ?
N1 C1 1.340(3) . ?
N1 C5 1.347(3) . ?
N2 N3 1.372(3) . ?
N2 C6 1.284(3) . ?
N3 H3 0.8800 . ?
N3 C7 1.363(3) . ?
N4 C12 1.141(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 C6 1.458(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.480(3) . ?
C8 C9 1.341(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.420(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.317(5) . ?
C11 H11 0.9500 . ?
C13 C14 1.398(3) . ?
C13 C18 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 C24 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(3) . ?
C25 C30 1.387(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(3) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 121.45(5) . . ?
N1 Cu1 N2 77.22(7) . . ?
N2 Cu1 P1 126.24(5) . . ?
N4 Cu1 P1 121.53(7) . . ?
N4 Cu1 N1 98.51(8) . . ?
N4 Cu1 N2 101.32(8) . . ?
C13 P1 Cu1 118.06(7) . . ?
C13 P1 C19 102.72(10) . . ?
C13 P1 C25 103.76(10) . . ?
C19 P1 Cu1 113.62(7) . . ?
C25 P1 Cu1 113.50(7) . . ?
C25 P1 C19 103.50(10) . . ?
C8 O2 C11 105.4(2) . . ?
C1 N1 Cu1 129.57(16) . . ?
C1 N1 C5 117.0(2) . . ?
C5 N1 Cu1 113.13(14) . . ?
N3 N2 Cu1 130.07(14) . . ?
C6 N2 Cu1 113.67(15) . . ?
C6 N2 N3 116.23(19) . . ?
N2 N3 H3 120.0 . . ?
C7 N3 N2 119.99(19) . . ?
C7 N3 H3 120.0 . . ?
C12 N4 Cu1 162.9(2) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(2) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3A 120.7 . . ?
C2 C3 C4 118.5(2) . . ?
C4 C3 H3A 120.7 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 123.3(2) . . ?
N1 C5 C6 116.3(2) . . ?
C4 C5 C6 120.4(2) . . ?
N2 C6 C5 119.1(2) . . ?
N2 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
O1 C7 N3 123.8(2) . . ?
O1 C7 C8 122.9(2) . . ?
N3 C7 C8 113.3(2) . . ?
O2 C8 C7 117.0(2) . . ?
C9 C8 O2 111.0(2) . . ?
C9 C8 C7 131.8(2) . . ?
C8 C9 H9 127.0 . . ?
C8 C9 C10 106.0(2) . . ?
C10 C9 H9 127.0 . . ?
C9 C10 H10 126.6 . . ?
C11 C10 C9 106.9(3) . . ?
C11 C10 H10 126.6 . . ?
O2 C11 H11 124.7 . . ?
C10 C11 O2 110.7(3) . . ?
C10 C11 H11 124.7 . . ?
N4 C12 S1 177.4(2) . . ?
C14 C13 P1 118.36(17) . . ?
C18 C13 P1 122.60(17) . . ?
C18 C13 C14 119.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.7(2) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 P1 116.87(17) . . ?
C20 C19 C24 119.2(2) . . ?
C24 C19 P1 123.89(18) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C26 C25 P1 117.04(17) . . ?
C30 C25 P1 124.43(17) . . ?
C30 C25 C26 118.5(2) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.4(2) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?

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 P1 C13 C14 21.52(19) . . . . ?
Cu1 P1 C13 C18 -159.58(16) . . . . ?
Cu1 P1 C19 C20 55.0(2) . . . . ?
Cu1 P1 C19 C24 -124.7(2) . . . . ?
Cu1 P1 C25 C26 47.24(19) . . . . ?
Cu1 P1 C25 C30 -129.46(17) . . . . ?
Cu1 N1 C1 C2 -172.15(18) . . . . ?
Cu1 N1 C5 C4 173.53(18) . . . . ?
Cu1 N1 C5 C6 -7.5(2) . . . . ?
Cu1 N2 N3 C7 6.1(3) . . . . ?
Cu1 N2 C6 C5 3.3(3) . . . . ?
P1 C13 C14 C15 177.47(18) . . . . ?
P1 C13 C18 C17 -178.53(18) . . . . ?
P1 C19 C20 C21 179.2(2) . . . . ?
P1 C19 C24 C23 179.9(3) . . . . ?
P1 C25 C26 C27 -176.8(2) . . . . ?
P1 C25 C30 C29 176.05(17) . . . . ?
O1 C7 C8 O2 2.1(4) . . . . ?
O1 C7 C8 C9 175.8(3) . . . . ?
O2 C8 C9 C10 -2.1(3) . . . . ?
N1 C1 C2 C3 -0.6(4) . . . . ?
N1 C5 C6 N2 2.9(3) . . . . ?
N2 N3 C7 O1 -1.0(4) . . . . ?
N2 N3 C7 C8 177.3(2) . . . . ?
N3 N2 C6 C5 -178.6(2) . . . . ?
N3 C7 C8 O2 -176.2(2) . . . . ?
N3 C7 C8 C9 -2.6(4) . . . . ?
C1 N1 C5 C4 -0.7(3) . . . . ?
C1 N1 C5 C6 178.2(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 N1 0.0(4) . . . . ?
C3 C4 C5 C6 -178.8(2) . . . . ?
C4 C5 C6 N2 -178.1(2) . . . . ?
C5 N1 C1 C2 1.0(3) . . . . ?
C6 N2 N3 C7 -171.6(2) . . . . ?
C7 C8 C9 C10 -176.1(3) . . . . ?
C8 O2 C11 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 1.9(3) . . . . ?
C9 C10 C11 O2 -1.1(4) . . . . ?
C11 O2 C8 C7 176.4(2) . . . . ?
C11 O2 C8 C9 1.4(3) . . . . ?
C13 P1 C19 C20 -73.7(2) . . . . ?
C13 P1 C19 C24 106.6(2) . . . . ?
C13 P1 C25 C26 176.63(18) . . . . ?
C13 P1 C25 C30 -0.1(2) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C14 C13 C18 C17 0.4(3) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C13 0.6(4) . . . . ?
C18 C13 C14 C15 -1.5(3) . . . . ?
C19 P1 C13 C14 147.39(17) . . . . ?
C19 P1 C13 C18 -33.7(2) . . . . ?
C19 P1 C25 C26 -76.39(19) . . . . ?
C19 P1 C25 C30 106.9(2) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 C19 C24 C23 0.2(4) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C22 C23 C24 C19 0.9(5) . . . . ?
C24 C19 C20 C21 -1.1(4) . . . . ?
C25 P1 C13 C14 -105.05(18) . . . . ?
C25 P1 C13 C18 73.9(2) . . . . ?
C25 P1 C19 C20 178.55(18) . . . . ?
C25 P1 C19 C24 -1.2(2) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C26 C25 C30 C29 -0.6(3) . . . . ?
C26 C27 C28 C29 -1.4(4) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C28 C29 C30 C25 0.1(4) . . . . ?
C30 C25 C26 C27 0.1(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
