# 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_cucl545
_database_code_depnum_ccdc_archive 'CCDC 1401340'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
_audit_creation_date             2016-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            Cp1
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H48 Cl2 Cu2 N6 O2 P2 S2'
_chemical_formula_sum            'C58 H48 Cl2 Cu2 N6 O2 P2 S2'
_chemical_formula_weight         1185.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H24Cl1N3O1P1S1Cu1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.3680(11)
_cell_length_b                   14.5156(9)
_cell_length_c                   18.5708(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.412(5)
_cell_angle_gamma                90
_cell_volume                     5553.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4932
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      28.8460
_cell_measurement_theta_min      4.0390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63853
_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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          1.0
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18779
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.557
_diffrn_reflns_theta_min         3.579
_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 0.997
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -35.00   53.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.2858   38.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega  -88.00  -35.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.2858 -178.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega  -88.00  -35.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.2858 -178.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   45.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.2858   57.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   46.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       17.0670  -99.0000   90.0000 49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0297198000
_diffrn_orient_matrix_UB_12      0.0239707000
_diffrn_orient_matrix_UB_13      -0.0044737000
_diffrn_orient_matrix_UB_21      0.0132482000
_diffrn_orient_matrix_UB_22      0.0385171000
_diffrn_orient_matrix_UB_23      -0.0141529000
_diffrn_orient_matrix_UB_31      -0.0113580000
_diffrn_orient_matrix_UB_32      -0.0178950000
_diffrn_orient_matrix_UB_33      -0.0367799000
_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                4955
_reflns_number_total             6619
_reflns_odcompleteness_completeness 99.65
_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         1.264
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6619
_refine_ls_number_restraints     303
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.109
_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)+(0.0940P)²+8.7920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid body (RIGU) restrains
 Cu1, Cl2, P1, Cl1, N1, C18, C12, C24, C5, C1, C19, C23, C17, C13, C25, C29,
 H5, C4, H1, C2, H19, C20, H23, C22, H17, C16, H13, C14, H25, C26, H29, C28, C3,
  H4, H2, H20, C21, H22, H16, C15, H14, C27, H26, H28, C6, H21, H15, H27, N2,
 H6, N3, H3, C7, O1, C8, S1, C9, C11, C10, H11, H10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
;
_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 0.56800(2) 0.68861(3) 0.30946(2) 0.03235(16) Uani 1 1 d . . . . .
Cl1 Cl 0.5000 0.80823(9) 0.2500 0.0408(3) Uani 1 2 d S T P . .
Cl2 Cl 0.5000 0.55643(8) 0.2500 0.0282(2) Uani 1 2 d S T P . .
S1 S 0.58586(6) 0.86506(10) 0.74444(8) 0.0644(4) Uani 1 1 d . . . . .
P1 P 0.66566(4) 0.69773(6) 0.29263(4) 0.0246(2) Uani 1 1 d . . . . .
O1 O 0.58063(14) 0.6618(2) 0.88306(14) 0.0469(7) Uani 1 1 d . . . . .
N1 N 0.56218(14) 0.6687(2) 0.41637(15) 0.0321(6) Uani 1 1 d . . . . .
N2 N 0.57795(14) 0.6778(2) 0.69420(15) 0.0320(6) Uani 1 1 d . . . . .
N3 N 0.57829(16) 0.6454(2) 0.76362(16) 0.0386(7) Uani 1 1 d . . . . .
H3 H 0.5764 0.5854 0.7696 0.046 Uiso 1 1 calc R . . . .
C1 C 0.56307(18) 0.7387(3) 0.46457(19) 0.0375(8) Uani 1 1 d . . . . .
H1 H 0.5613 0.8001 0.4463 0.045 Uiso 1 1 calc R . . . .
C2 C 0.56649(17) 0.7254(3) 0.53871(19) 0.0351(8) Uani 1 1 d . . . . .
H2 H 0.5668 0.7768 0.5705 0.042 Uiso 1 1 calc R . . . .
C3 C 0.56948(16) 0.6368(3) 0.56684(18) 0.0307(7) Uani 1 1 d . . . . .
C4 C 0.56886(17) 0.5649(3) 0.51832(19) 0.0343(7) Uani 1 1 d . . . . .
H4 H 0.5712 0.5031 0.5355 0.041 Uiso 1 1 calc R . . . .
C5 C 0.56478(17) 0.5838(3) 0.44390(19) 0.0349(7) Uani 1 1 d . . . . .
H5 H 0.5638 0.5335 0.4109 0.042 Uiso 1 1 calc R . . . .
C6 C 0.57247(17) 0.6148(3) 0.64483(18) 0.0343(7) Uani 1 1 d . . . . .
H6 H 0.5703 0.5522 0.6590 0.041 Uiso 1 1 calc R . . . .
C7 C 0.58141(17) 0.7006(3) 0.82430(19) 0.0349(8) Uani 1 1 d . . . . .
C8 C 0.58519(16) 0.8008(3) 0.8192(2) 0.0356(8) Uani 1 1 d . . . . .
C9 C 0.58500(17) 0.8594(2) 0.88989(18) 0.0329(8) Uani 1 1 d . . . . .
H9 H 0.5816 0.8398 0.9375 0.039 Uiso 1 1 calc R . . . .
C10 C 0.5914(3) 0.9508(4) 0.8633(3) 0.0772(15) Uani 1 1 d . . . . .
H10 H 0.5964 1.0021 0.8961 0.093 Uiso 1 1 calc R . . . .
C11 C 0.5901(3) 0.9625(4) 0.7915(4) 0.0683(13) Uani 1 1 d . . . . .
H11 H 0.5916 1.0213 0.7696 0.082 Uiso 1 1 calc R . . . .
C12 C 0.72193(16) 0.6076(2) 0.33894(17) 0.0283(7) Uani 1 1 d . . . . .
C13 C 0.78882(18) 0.6197(3) 0.3633(2) 0.0418(9) Uani 1 1 d . . . . .
H13 H 0.8076 0.6772 0.3563 0.050 Uiso 1 1 calc R . . . .
C14 C 0.8277(2) 0.5483(3) 0.3975(3) 0.0579(12) Uani 1 1 d . . . . .
H14 H 0.8735 0.5566 0.4135 0.069 Uiso 1 1 calc R . . . .
C15 C 0.8010(2) 0.4641(3) 0.4089(2) 0.0556(11) Uani 1 1 d . . . . .
H15 H 0.8282 0.4153 0.4331 0.067 Uiso 1 1 calc R . . . .
C16 C 0.7353(2) 0.4520(3) 0.3851(2) 0.0430(9) Uani 1 1 d . . . . .
H16 H 0.7166 0.3945 0.3924 0.052 Uiso 1 1 calc R . . . .
C17 C 0.69605(18) 0.5236(2) 0.35047(19) 0.0340(7) Uani 1 1 d . . . . .
H17 H 0.6504 0.5147 0.3343 0.041 Uiso 1 1 calc R . . . .
C18 C 0.67216(15) 0.6980(2) 0.19654(17) 0.0248(6) Uani 1 1 d . . . . .
C19 C 0.73132(16) 0.6989(2) 0.17848(18) 0.0292(7) Uani 1 1 d . . . . .
H19 H 0.7707 0.6986 0.2171 0.035 Uiso 1 1 calc R . . . .
C20 C 0.73297(17) 0.7001(2) 0.1042(2) 0.0328(7) Uani 1 1 d . . . . .
H20 H 0.7735 0.7019 0.0921 0.039 Uiso 1 1 calc R . . . .
C21 C 0.67568(18) 0.6988(2) 0.04763(19) 0.0325(7) Uani 1 1 d . . . . .
H21 H 0.6768 0.6997 -0.0032 0.039 Uiso 1 1 calc R . . . .
C22 C 0.61692(18) 0.6962(3) 0.06520(19) 0.0359(8) Uani 1 1 d . . . . .
H22 H 0.5777 0.6944 0.0264 0.043 Uiso 1 1 calc R . . . .
C23 C 0.61481(16) 0.6962(2) 0.13940(18) 0.0303(7) Uani 1 1 d . . . . .
H23 H 0.5742 0.6950 0.1511 0.036 Uiso 1 1 calc R . . . .
C24 C 0.70755(15) 0.8020(2) 0.33343(18) 0.0270(7) Uani 1 1 d . . . . .
C25 C 0.72704(19) 0.8713(3) 0.2930(2) 0.0378(8) Uani 1 1 d . . . . .
H25 H 0.7199 0.8651 0.2405 0.045 Uiso 1 1 calc R . . . .
C26 C 0.7570(2) 0.9497(3) 0.3289(2) 0.0475(10) Uani 1 1 d . . . . .
H26 H 0.7701 0.9971 0.3007 0.057 Uiso 1 1 calc R . . . .
C27 C 0.7679(2) 0.9594(3) 0.4052(2) 0.0445(9) Uani 1 1 d . . . . .
H27 H 0.7894 1.0126 0.4296 0.053 Uiso 1 1 calc R . . . .
C28 C 0.7477(2) 0.8924(3) 0.4454(2) 0.0469(10) Uani 1 1 d . . . . .
H28 H 0.7545 0.8998 0.4978 0.056 Uiso 1 1 calc R . . . .
C29 C 0.7174(2) 0.8135(3) 0.4106(2) 0.0380(8) Uani 1 1 d . . . . .
H29 H 0.7033 0.7673 0.4390 0.046 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 Cl1 2.3437(10) . ?
Cu1 Cl2 2.4818(10) . ?
Cu1 P1 2.1947(9) . ?
Cu1 N1 2.043(3) . ?
Cl1 Cu1 2.3437(10) 2_655 ?
Cl2 Cu1 2.4818(10) 2_655 ?
S1 C8 1.677(4) . ?
S1 C11 1.652(6) . ?
P1 C12 1.830(4) . ?
P1 C18 1.826(3) . ?
P1 C24 1.818(3) . ?
O1 C7 1.232(5) . ?
N1 C1 1.351(5) . ?
N1 C5 1.330(5) . ?
N2 N3 1.370(4) . ?
N2 C6 1.279(5) . ?
N3 H3 0.8800 . ?
N3 C7 1.369(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C3 C4 1.376(5) . ?
C3 C6 1.468(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.461(6) . ?
C8 C9 1.565(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.435(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.337(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(5) . ?
C12 C17 1.379(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(5) . ?
C18 C23 1.392(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(5) . ?
C24 C29 1.401(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.363(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(5) . ?
C29 H29 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
Cl1 Cu1 Cl2 98.44(3) . . ?
P1 Cu1 Cl1 112.46(3) . . ?
P1 Cu1 Cl2 116.72(3) . . ?
N1 Cu1 Cl1 111.86(9) . . ?
N1 Cu1 Cl2 98.26(9) . . ?
N1 Cu1 P1 116.92(8) . . ?
Cu1 Cl1 Cu1 84.39(5) 2_655 . ?
Cu1 Cl2 Cu1 78.73(4) . 2_655 ?
C11 S1 C8 92.8(3) . . ?
C12 P1 Cu1 114.89(11) . . ?
C18 P1 Cu1 117.47(10) . . ?
C18 P1 C12 104.46(14) . . ?
C24 P1 Cu1 111.86(11) . . ?
C24 P1 C12 102.12(15) . . ?
C24 P1 C18 104.40(15) . . ?
C1 N1 Cu1 123.0(2) . . ?
C5 N1 Cu1 119.8(2) . . ?
C5 N1 C1 116.8(3) . . ?
C6 N2 N3 113.9(3) . . ?
N2 N3 H3 118.0 . . ?
C7 N3 N2 124.1(3) . . ?
C7 N3 H3 118.0 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(4) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C6 124.1(3) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 C6 118.2(3) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C3 121.6(3) . . ?
N2 C6 H6 119.2 . . ?
C3 C6 H6 119.2 . . ?
O1 C7 N3 116.9(4) . . ?
O1 C7 C8 121.7(3) . . ?
N3 C7 C8 121.4(3) . . ?
C7 C8 S1 128.3(3) . . ?
C7 C8 C9 118.3(3) . . ?
C9 C8 S1 113.2(3) . . ?
C8 C9 H9 129.4 . . ?
C10 C9 C8 101.1(4) . . ?
C10 C9 H9 129.4 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 H10 120.6 . . ?
S1 C11 H11 123.1 . . ?
C10 C11 S1 113.8(4) . . ?
C10 C11 H11 123.1 . . ?
C13 C12 P1 123.5(3) . . ?
C17 C12 P1 117.7(3) . . ?
C17 C12 C13 118.7(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 121.2(4) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 P1 123.1(2) . . ?
C19 C18 C23 119.3(3) . . ?
C23 C18 P1 117.7(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C25 C24 P1 124.4(3) . . ?
C25 C24 C29 118.9(3) . . ?
C29 C24 P1 116.7(3) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.0(3) . . ?
C28 C29 H29 120.0 . . ?

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 C12 C13 -151.2(3) . . . . ?
Cu1 P1 C12 C17 28.4(3) . . . . ?
Cu1 P1 C18 C19 -176.7(2) . . . . ?
Cu1 P1 C18 C23 2.6(3) . . . . ?
Cu1 P1 C24 C25 -116.8(3) . . . . ?
Cu1 P1 C24 C29 59.9(3) . . . . ?
Cu1 N1 C1 C2 -172.5(3) . . . . ?
Cu1 N1 C5 C4 172.2(3) . . . . ?
S1 C8 C9 C10 -4.9(4) . . . . ?
P1 C12 C13 C14 -179.9(3) . . . . ?
P1 C12 C17 C16 -179.9(3) . . . . ?
P1 C18 C19 C20 -179.2(3) . . . . ?
P1 C18 C23 C22 -179.9(3) . . . . ?
P1 C24 C25 C26 178.0(3) . . . . ?
P1 C24 C29 C28 -178.5(3) . . . . ?
O1 C7 C8 S1 -179.2(3) . . . . ?
O1 C7 C8 C9 -2.8(5) . . . . ?
N1 C1 C2 C3 0.3(6) . . . . ?
N2 N3 C7 O1 179.3(3) . . . . ?
N2 N3 C7 C8 -0.5(5) . . . . ?
N3 N2 C6 C3 178.4(3) . . . . ?
N3 C7 C8 S1 0.5(5) . . . . ?
N3 C7 C8 C9 176.9(3) . . . . ?
C1 N1 C5 C4 -0.6(5) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C3 C6 -179.3(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C2 C3 C6 N2 -5.9(5) . . . . ?
C3 C4 C5 N1 0.9(5) . . . . ?
C4 C3 C6 N2 174.8(3) . . . . ?
C5 N1 C1 C2 0.0(5) . . . . ?
C6 N2 N3 C7 -177.6(3) . . . . ?
C6 C3 C4 C5 178.8(3) . . . . ?
C7 C8 C9 C10 178.2(4) . . . . ?
C8 S1 C11 C10 0.2(5) . . . . ?
C8 C9 C10 C11 5.4(6) . . . . ?
C9 C10 C11 S1 -3.8(7) . . . . ?
C11 S1 C8 C7 179.5(4) . . . . ?
C11 S1 C8 C9 3.0(3) . . . . ?
C12 P1 C18 C19 -48.1(3) . . . . ?
C12 P1 C18 C23 131.2(3) . . . . ?
C12 P1 C24 C25 119.8(3) . . . . ?
C12 P1 C24 C29 -63.4(3) . . . . ?
C12 C13 C14 C15 -0.8(7) . . . . ?
C13 C12 C17 C16 -0.3(5) . . . . ?
C13 C14 C15 C16 0.7(8) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C15 C16 C17 C12 0.2(6) . . . . ?
C17 C12 C13 C14 0.6(6) . . . . ?
C18 P1 C12 C13 78.6(3) . . . . ?
C18 P1 C12 C17 -101.8(3) . . . . ?
C18 P1 C24 C25 11.2(3) . . . . ?
C18 P1 C24 C29 -172.0(3) . . . . ?
C18 C19 C20 C21 -1.2(5) . . . . ?
C19 C18 C23 C22 -0.6(5) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C23 0.9(6) . . . . ?
C21 C22 C23 C18 -0.6(6) . . . . ?
C23 C18 C19 C20 1.5(5) . . . . ?
C24 P1 C12 C13 -29.9(3) . . . . ?
C24 P1 C12 C17 149.7(3) . . . . ?
C24 P1 C18 C19 58.7(3) . . . . ?
C24 P1 C18 C23 -121.9(3) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C25 C24 C29 C28 -1.6(6) . . . . ?
C25 C26 C27 C28 -1.6(7) . . . . ?
C26 C27 C28 C29 1.3(7) . . . . ?
C27 C28 C29 C24 0.3(6) . . . . ?
C29 C24 C25 C26 1.3(6) . . . . ?

_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_exp_721
_database_code_depnum_ccdc_archive 'CCDC 1433200'
_audit_update_record             
;
2015-10-23 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
_audit_creation_date             2015-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        'CuCl 542'
_chemical_formula_moiety         'C29 H24 Cl Cu N3 O P S'
_chemical_formula_sum            'C29 H24 Cl Cu N3 O P S'
_chemical_formula_weight         592.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H24 Cl1 N3 O1 P1 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   14.8620(3)
_cell_length_b                   9.93191(19)
_cell_length_c                   18.7016(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.793(2)
_cell_angle_gamma                90
_cell_volume                     2720.30(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5785
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      71.0550
_cell_measurement_theta_min      4.7690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57263
_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       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15337
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.297
_diffrn_reflns_theta_min         4.799
_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 0.955
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0041070000
_diffrn_orient_matrix_UB_12      -0.1547076000
_diffrn_orient_matrix_UB_13      0.0056284000
_diffrn_orient_matrix_UB_21      -0.0045687000
_diffrn_orient_matrix_UB_22      -0.0097950000
_diffrn_orient_matrix_UB_23      -0.0827969000
_diffrn_orient_matrix_UB_31      0.1049435000
_diffrn_orient_matrix_UB_32      0.0056245000
_diffrn_orient_matrix_UB_33      0.0103593000
_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                3885
_reflns_number_total             4983
_reflns_odcompleteness_completeness 96.50
_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         0.505
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.142
_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)+(0.0389P)²+4.4053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.1325
_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),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
;
_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 0.18522(3) 0.31179(5) 0.53330(3) 0.02436(15) Uani 1 1 d . . . . .
Cl1 Cl 0.17833(5) 0.48364(8) 0.61621(4) 0.02700(19) Uani 1 1 d . . . . .
S1 S 0.17354(7) 0.72062(10) 0.30578(6) 0.0365(2) Uani 1 1 d . . . . .
P1 P 0.31454(6) 0.22221(8) 0.51639(5) 0.02271(19) Uani 1 1 d . . . . .
O1 O 0.19246(19) 0.5113(3) 0.41899(16) 0.0388(7) Uani 1 1 d . . . . .
N1 N 0.0912(2) 0.1727(3) 0.56463(16) 0.0257(6) Uani 1 1 d . . . . .
N2 N 0.0590(2) 0.3597(3) 0.46159(15) 0.0225(6) Uani 1 1 d . . . . .
N3 N 0.0425(2) 0.4609(3) 0.41123(15) 0.0242(6) Uani 1 1 d . . . . .
H3 H -0.0139 0.4804 0.3910 0.029 Uiso 1 1 calc R . . . .
C1 C 0.1076(3) 0.0759(4) 0.61488(19) 0.0294(7) Uani 1 1 d . . . . .
H1 H 0.1686 0.0628 0.6389 0.035 Uiso 1 1 calc R . . . .
C2 C 0.0401(3) -0.0062(4) 0.6337(2) 0.0368(9) Uani 1 1 d . . . . .
H2 H 0.0544 -0.0736 0.6699 0.044 Uiso 1 1 calc R . . . .
C3 C -0.0479(3) 0.0120(4) 0.5989(2) 0.0353(8) Uani 1 1 d . . . . .
H3A H -0.0955 -0.0433 0.6106 0.042 Uiso 1 1 calc R . . . .
C4 C -0.0670(3) 0.1113(4) 0.5468(2) 0.0324(8) Uani 1 1 d . . . . .
H4 H -0.1278 0.1262 0.5227 0.039 Uiso 1 1 calc R . . . .
C5 C 0.0053(2) 0.1893(3) 0.53049(19) 0.0247(7) Uani 1 1 d . . . . .
C6 C -0.0093(2) 0.2949(3) 0.47530(19) 0.0266(7) Uani 1 1 d . . . . .
H6 H -0.0689 0.3144 0.4502 0.032 Uiso 1 1 calc R . . . .
C7 C 0.1143(3) 0.5315(4) 0.39247(19) 0.0274(7) Uani 1 1 d . . . . .
C8 C 0.0860(3) 0.6339(4) 0.33565(19) 0.0260(7) Uani 1 1 d . . . . .
C9 C 0.0035(3) 0.6755(3) 0.30073(19) 0.0258(7) Uani 1 1 d . . . . .
H9 H -0.0528 0.6391 0.3094 0.031 Uiso 1 1 calc R . . . .
C10 C 0.0101(3) 0.7791(4) 0.2498(2) 0.0321(8) Uani 1 1 d . . . . .
H10 H -0.0414 0.8197 0.2207 0.039 Uiso 1 1 calc R . . . .
C11 C 0.0962(3) 0.8139(4) 0.2471(2) 0.0369(9) Uani 1 1 d . . . . .
H11 H 0.1128 0.8823 0.2162 0.044 Uiso 1 1 calc R . . . .
C12 C 0.4179(3) 0.3119(4) 0.55646(19) 0.0272(7) Uani 1 1 d . . . . .
C13 C 0.4113(3) 0.4504(4) 0.5674(2) 0.0329(8) Uani 1 1 d . . . . .
H13 H 0.3539 0.4941 0.5558 0.039 Uiso 1 1 calc R . . . .
C14 C 0.4887(3) 0.5243(5) 0.5952(3) 0.0449(10) Uani 1 1 d . . . . .
H14 H 0.4837 0.6185 0.6025 0.054 Uiso 1 1 calc R . . . .
C15 C 0.5718(3) 0.4631(5) 0.6123(2) 0.0467(11) Uani 1 1 d . . . . .
H15 H 0.6240 0.5147 0.6320 0.056 Uiso 1 1 calc R . . . .
C16 C 0.5806(3) 0.3256(5) 0.6011(3) 0.0469(11) Uani 1 1 d . . . . .
H16 H 0.6388 0.2834 0.6112 0.056 Uiso 1 1 calc R . . . .
C17 C 0.5024(3) 0.2503(4) 0.5747(2) 0.0356(9) Uani 1 1 d . . . . .
H17 H 0.5073 0.1556 0.5692 0.043 Uiso 1 1 calc R . . . .
C18 C 0.3285(2) 0.0562(4) 0.5599(2) 0.0288(7) Uani 1 1 d . . . . .
C19 C 0.3473(3) 0.0497(5) 0.6362(2) 0.0387(9) Uani 1 1 d . . . . .
H19 H 0.3615 0.1297 0.6636 0.046 Uiso 1 1 calc R . . . .
C20 C 0.3453(3) -0.0722(5) 0.6714(3) 0.0500(12) Uani 1 1 d . . . . .
H20 H 0.3587 -0.0754 0.7228 0.060 Uiso 1 1 calc R . . . .
C21 C 0.3238(3) -0.1909(5) 0.6319(3) 0.0509(12) Uani 1 1 d . . . . .
H21 H 0.3213 -0.2744 0.6564 0.061 Uiso 1 1 calc R . . . .
C22 C 0.3064(3) -0.1854(4) 0.5575(3) 0.0479(11) Uani 1 1 d . . . . .
H22 H 0.2921 -0.2657 0.5304 0.057 Uiso 1 1 calc R . . . .
C23 C 0.3094(3) -0.0628(4) 0.5213(2) 0.0357(9) Uani 1 1 d . . . . .
H23 H 0.2982 -0.0609 0.4697 0.043 Uiso 1 1 calc R . . . .
C24 C 0.3278(2) 0.1860(3) 0.4226(2) 0.0268(7) Uani 1 1 d . . . . .
C25 C 0.4063(3) 0.1314(5) 0.4038(2) 0.0377(9) Uani 1 1 d . . . . .
H25 H 0.4575 0.1147 0.4406 0.045 Uiso 1 1 calc R . . . .
C26 C 0.4116(3) 0.1004(5) 0.3317(3) 0.0458(10) Uani 1 1 d . . . . .
H26 H 0.4659 0.0637 0.3192 0.055 Uiso 1 1 calc R . . . .
C27 C 0.3352(3) 0.1246(5) 0.2783(2) 0.0466(11) Uani 1 1 d . . . . .
H27 H 0.3368 0.1014 0.2293 0.056 Uiso 1 1 calc R . . . .
C28 C 0.2585(3) 0.1815(5) 0.2963(2) 0.0440(10) Uani 1 1 d . . . . .
H28 H 0.2078 0.2002 0.2594 0.053 Uiso 1 1 calc R . . . .
C29 C 0.2538(3) 0.2123(4) 0.3681(2) 0.0331(8) Uani 1 1 d . . . . .
H29 H 0.1999 0.2513 0.3800 0.040 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 Cl1 2.3199(9) . ?
Cu1 P1 2.1891(10) . ?
Cu1 N1 2.118(3) . ?
Cu1 N2 2.166(3) . ?
S1 C8 1.730(4) . ?
S1 C11 1.719(4) . ?
P1 C12 1.823(4) . ?
P1 C18 1.834(4) . ?
P1 C24 1.834(4) . ?
O1 C7 1.200(5) . ?
N1 C1 1.338(5) . ?
N1 C5 1.336(5) . ?
N2 N3 1.371(4) . ?
N2 C6 1.264(5) . ?
N3 H3 0.8800 . ?
N3 C7 1.371(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.381(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(5) . ?
C5 C6 1.462(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.479(5) . ?
C8 C9 1.353(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.417(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.336(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(5) . ?
C12 C17 1.387(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(6) . ?
C18 C23 1.389(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(6) . ?
C24 C29 1.390(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.365(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(6) . ?
C29 H29 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 Cl1 122.36(4) . . ?
N1 Cu1 Cl1 100.88(9) . . ?
N1 Cu1 P1 114.32(9) . . ?
N1 Cu1 N2 76.79(11) . . ?
N2 Cu1 Cl1 96.91(8) . . ?
N2 Cu1 P1 133.58(8) . . ?
C11 S1 C8 91.0(2) . . ?
C12 P1 Cu1 116.17(13) . . ?
C12 P1 C18 103.49(16) . . ?
C12 P1 C24 105.61(17) . . ?
C18 P1 Cu1 109.69(12) . . ?
C18 P1 C24 103.03(17) . . ?
C24 P1 Cu1 117.22(12) . . ?
C1 N1 Cu1 127.8(3) . . ?
C5 N1 Cu1 114.1(2) . . ?
C5 N1 C1 118.0(3) . . ?
N3 N2 Cu1 128.4(2) . . ?
C6 N2 Cu1 113.8(2) . . ?
C6 N2 N3 117.2(3) . . ?
N2 N3 H3 120.1 . . ?
N2 N3 C7 119.7(3) . . ?
C7 N3 H3 120.1 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(4) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3A 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(4) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 116.2(3) . . ?
C4 C5 C6 121.6(3) . . ?
N2 C6 C5 118.7(3) . . ?
N2 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O1 C7 N3 123.3(3) . . ?
O1 C7 C8 123.3(4) . . ?
N3 C7 C8 113.4(3) . . ?
C7 C8 S1 115.9(3) . . ?
C9 C8 S1 111.2(3) . . ?
C9 C8 C7 132.8(3) . . ?
C8 C9 H9 123.7 . . ?
C8 C9 C10 112.6(3) . . ?
C10 C9 H9 123.7 . . ?
C9 C10 H10 123.5 . . ?
C11 C10 C9 113.0(3) . . ?
C11 C10 H10 123.5 . . ?
S1 C11 H11 123.9 . . ?
C10 C11 S1 112.1(3) . . ?
C10 C11 H11 123.9 . . ?
C13 C12 P1 117.8(3) . . ?
C17 C12 P1 123.4(3) . . ?
C17 C12 C13 118.8(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C12 C17 C16 120.9(4) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 P1 118.6(3) . . ?
C23 C18 P1 122.5(3) . . ?
C23 C18 C19 118.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 120.7(4) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 P1 123.5(3) . . ?
C25 C24 C29 118.9(4) . . ?
C29 C24 P1 117.6(3) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.6(4) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 120.2(4) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 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 C12 C13 -26.2(3) . . . . ?
Cu1 P1 C12 C17 155.5(3) . . . . ?
Cu1 P1 C18 C19 -71.6(3) . . . . ?
Cu1 P1 C18 C23 99.6(3) . . . . ?
Cu1 P1 C24 C25 179.0(3) . . . . ?
Cu1 P1 C24 C29 -2.6(3) . . . . ?
Cu1 N1 C1 C2 176.9(3) . . . . ?
Cu1 N1 C5 C4 -176.6(3) . . . . ?
Cu1 N1 C5 C6 2.8(4) . . . . ?
Cu1 N2 N3 C7 11.7(4) . . . . ?
Cu1 N2 C6 C5 -6.1(4) . . . . ?
S1 C8 C9 C10 -0.6(4) . . . . ?
P1 C12 C13 C14 -177.6(3) . . . . ?
P1 C12 C17 C16 176.0(4) . . . . ?
P1 C18 C19 C20 170.7(3) . . . . ?
P1 C18 C23 C22 -169.5(3) . . . . ?
P1 C24 C25 C26 177.3(4) . . . . ?
P1 C24 C29 C28 -177.2(3) . . . . ?
O1 C7 C8 S1 2.6(5) . . . . ?
O1 C7 C8 C9 -177.6(4) . . . . ?
N1 C1 C2 C3 0.3(6) . . . . ?
N1 C5 C6 N2 2.4(5) . . . . ?
N2 N3 C7 O1 -1.3(5) . . . . ?
N2 N3 C7 C8 177.9(3) . . . . ?
N3 N2 C6 C5 -177.9(3) . . . . ?
N3 C7 C8 S1 -176.6(2) . . . . ?
N3 C7 C8 C9 3.2(6) . . . . ?
C1 N1 C5 C4 1.4(5) . . . . ?
C1 N1 C5 C6 -179.2(3) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C4 C5 N1 -1.5(6) . . . . ?
C3 C4 C5 C6 179.1(3) . . . . ?
C4 C5 C6 N2 -178.2(3) . . . . ?
C5 N1 C1 C2 -0.8(6) . . . . ?
C6 N2 N3 C7 -177.8(3) . . . . ?
C7 C8 C9 C10 179.6(4) . . . . ?
C8 S1 C11 C10 -0.8(3) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C9 C10 C11 S1 0.6(5) . . . . ?
C11 S1 C8 C7 -179.3(3) . . . . ?
C11 S1 C8 C9 0.8(3) . . . . ?
C12 P1 C18 C19 53.0(3) . . . . ?
C12 P1 C18 C23 -135.8(3) . . . . ?
C12 P1 C24 C25 47.8(4) . . . . ?
C12 P1 C24 C29 -133.8(3) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C13 C12 C17 C16 -2.3(6) . . . . ?
C13 C14 C15 C16 0.9(8) . . . . ?
C14 C15 C16 C17 -2.4(8) . . . . ?
C15 C16 C17 C12 3.1(7) . . . . ?
C17 C12 C13 C14 0.8(6) . . . . ?
C18 P1 C12 C13 -146.5(3) . . . . ?
C18 P1 C12 C17 35.2(4) . . . . ?
C18 P1 C24 C25 -60.5(4) . . . . ?
C18 P1 C24 C29 117.9(3) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
C19 C18 C23 C22 1.8(6) . . . . ?
C19 C20 C21 C22 1.3(7) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C22 C23 C18 -1.1(7) . . . . ?
C23 C18 C19 C20 -1.0(6) . . . . ?
C24 P1 C12 C13 105.6(3) . . . . ?
C24 P1 C12 C17 -72.7(4) . . . . ?
C24 P1 C18 C19 162.8(3) . . . . ?
C24 P1 C18 C23 -25.9(4) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C25 C24 C29 C28 1.2(6) . . . . ?
C25 C26 C27 C28 2.1(8) . . . . ?
C26 C27 C28 C29 -2.0(8) . . . . ?
C27 C28 C29 C24 0.3(7) . . . . ?
C29 C24 C25 C26 -1.1(6) . . . . ?

_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_cucl556
_database_code_depnum_ccdc_archive 'CCDC 1433201'
_audit_update_record             
;
2015-10-23 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
_audit_creation_date             2015-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        'CuCl 556'
_chemical_formula_moiety         'C58 H48 Cl2 Cu2 N6 O2 P2 S2'
_chemical_formula_sum            'C58 H48 Cl2 Cu2 N6 O2 P2 S2'
_chemical_formula_weight         1185.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C58 H48 N6 O2 P2 S2 Cl2 Cu2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.6008(2)
_cell_length_b                   11.9216(4)
_cell_length_c                   13.5031(4)
_cell_angle_alpha                98.280(3)
_cell_angle_beta                 90.093(2)
_cell_angle_gamma                94.468(2)
_cell_volume                     1365.83(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11163
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      71.3310
_cell_measurement_theta_min      4.6310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60537
_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 yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20121
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.589
_diffrn_reflns_theta_min         3.308
_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 0.983
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega   32.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega  -70.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega -112.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  125.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega -128.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -19.0000  120.0000 117

#__ type_ start__ end____ width___ exp.time_
  6 omega -112.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  125.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00  124.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   57.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
  8 omega  -14.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -57.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
  9 omega   73.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   73.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega  -14.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -57.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000 -180.0000 110

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  -90.0000 110

#__ type_ start__ end____ width___ exp.time_
 17 omega   37.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 19 omega   79.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  111.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
 20 omega   37.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 21 omega   37.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000   30.0000 110

#__ type_ start__ end____ width___ exp.time_
 23 omega   75.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000 -180.0000 103

#__ type_ start__ end____ width___ exp.time_
 24 omega   37.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
 25 omega   38.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  120.0000 110

#__ type_ start__ end____ width___ exp.time_
 26 omega   38.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000 -150.0000 110

#__ type_ start__ end____ width___ exp.time_
 27 omega   79.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
 28 omega   38.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000    0.0000 110

#__ type_ start__ end____ width___ exp.time_
 29 omega   37.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
 30 omega   37.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
 31 omega   79.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  111.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
 32 omega  -44.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000 -150.0000 117

#__ type_ start__ end____ width___ exp.time_
 33 omega  -30.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
 34 omega  -25.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   60.0000 67

#__ type_ start__ end____ width___ exp.time_
 35 omega -125.00  -25.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
 36 omega -125.00  -25.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
 37 omega -125.00  -25.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
 38 omega -124.00  -33.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -57.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 39 omega   25.00  125.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
 40 omega   25.00  100.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000 -120.0000 75

#__ type_ start__ end____ width___ exp.time_
 41 omega   73.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 42 omega   33.00  124.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   57.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 43 omega   25.00  125.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000  -60.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0747880000
_diffrn_orient_matrix_UB_12      0.0568995000
_diffrn_orient_matrix_UB_13      -0.0856936000
_diffrn_orient_matrix_UB_21      0.1307644000
_diffrn_orient_matrix_UB_22      -0.0819271000
_diffrn_orient_matrix_UB_23      -0.0065001000
_diffrn_orient_matrix_UB_31      -0.0979391000
_diffrn_orient_matrix_UB_32      -0.0849110000
_diffrn_orient_matrix_UB_33      -0.0768683000
_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                4701
_reflns_number_total             5261
_reflns_odcompleteness_completeness 99.88
_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         0.328
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.049
_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     334
_refine_ls_number_reflns         5261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0279
_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)+(0.0390P)²+0.4929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0758
_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), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
;
_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 0.04092(3) 0.60198(2) 0.45526(2) 0.02502(8) Uani 1 1 d . . . . .
Cl1 Cl -0.10527(5) 0.58830(3) 0.60196(3) 0.02693(10) Uani 1 1 d . . . . .
S1 S 0.82336(5) 0.72924(4) 0.82965(3) 0.03445(12) Uani 1 1 d . . . . .
P1 P -0.05036(5) 0.68099(4) 0.33330(3) 0.02243(10) Uani 1 1 d . . . . .
O1 O 0.68004(15) 0.95834(12) 1.04732(9) 0.0346(3) Uani 1 1 d . . . . .
N1 N 0.25189(16) 0.66646(13) 0.52161(11) 0.0266(3) Uani 1 1 d . . . . .
N2 N 0.54058(17) 0.82461(12) 0.81487(10) 0.0262(3) Uani 1 1 d . . . . .
N3 N 0.54410(17) 0.88341(13) 0.90971(11) 0.0283(3) Uani 1 1 d . . . . .
H3 H 0.4602 0.9148 0.9338 0.034 Uiso 1 1 calc R . . . .
C1 C 0.3837(2) 0.63905(17) 0.47483(13) 0.0333(4) Uani 1 1 d . . . . .
H1 H 0.3764 0.5969 0.4095 0.040 Uiso 1 1 calc R . . . .
C2 C 0.5308(2) 0.66951(18) 0.51755(14) 0.0363(4) Uani 1 1 d . . . . .
H2 H 0.6218 0.6486 0.4820 0.044 Uiso 1 1 calc R . . . .
C3 C 0.5424(2) 0.73036(17) 0.61219(13) 0.0316(4) Uani 1 1 d . . . . .
H3A H 0.6417 0.7521 0.6430 0.038 Uiso 1 1 calc R . . . .
C4 C 0.4070(2) 0.75965(14) 0.66223(12) 0.0254(3) Uani 1 1 d . . . . .
C5 C 0.2645(2) 0.72667(15) 0.61374(13) 0.0260(3) Uani 1 1 d . . . . .
H5 H 0.1718 0.7477 0.6473 0.031 Uiso 1 1 calc R . . . .
C6 C 0.4127(2) 0.82026(15) 0.76484(13) 0.0277(4) Uani 1 1 d . . . . .
H6 H 0.3244 0.8552 0.7934 0.033 Uiso 1 1 calc R . . . .
C7 C 0.6754(2) 0.89388(15) 0.96696(13) 0.0264(3) Uani 1 1 d . . . . .
C8 C 0.8103(2) 0.82839(15) 0.93513(12) 0.0264(3) Uani 1 1 d . . . . .
C9 C 0.9461(2) 0.84095(17) 0.99245(14) 0.0335(4) Uani 1 1 d . . . . .
H9 H 0.9621 0.8923 1.0529 0.040 Uiso 1 1 calc R . . . .
C10 C 1.0580(2) 0.76790(19) 0.94975(15) 0.0395(5) Uani 1 1 d . . . . .
H10 H 1.1581 0.7649 0.9786 0.047 Uiso 1 1 calc R . . . .
C11 C 1.0075(2) 0.70286(18) 0.86362(15) 0.0382(4) Uani 1 1 d . . . . .
H11 H 1.0675 0.6485 0.8261 0.046 Uiso 1 1 calc R . . . .
C12 C -0.16153(19) 0.80252(14) 0.37539(13) 0.0265(4) Uani 1 1 d . . . . .
C13 C -0.1332(2) 0.85816(17) 0.47187(15) 0.0354(4) Uani 1 1 d . . . . .
H13 H -0.0604 0.8307 0.5137 0.042 Uiso 1 1 calc R . . . .
C14 C -0.2100(3) 0.95340(18) 0.50801(17) 0.0451(5) Uani 1 1 d . . . . .
H14 H -0.1878 0.9917 0.5738 0.054 Uiso 1 1 calc R . . . .
C15 C -0.3179(3) 0.99271(18) 0.44912(19) 0.0473(5) Uani 1 1 d . . . . .
H15 H -0.3704 1.0580 0.4740 0.057 Uiso 1 1 calc R . . . .
C16 C -0.3497(3) 0.9371(2) 0.3539(2) 0.0537(6) Uani 1 1 d . . . . .
H16 H -0.4254 0.9636 0.3135 0.064 Uiso 1 1 calc R . . . .
C17 C -0.2719(2) 0.84251(18) 0.31632(17) 0.0421(5) Uani 1 1 d . . . . .
H17 H -0.2941 0.8050 0.2503 0.050 Uiso 1 1 calc R . . . .
C18 C -0.1759(2) 0.59488(14) 0.23682(12) 0.0248(3) Uani 1 1 d . . . . .
C19 C -0.1548(2) 0.59552(18) 0.13454(14) 0.0371(4) Uani 1 1 d . . . . .
H19 H -0.0722 0.6427 0.1119 0.045 Uiso 1 1 calc R . . . .
C20 C -0.2544(3) 0.5274(2) 0.06560(15) 0.0472(5) Uani 1 1 d . . . . .
H20 H -0.2383 0.5272 -0.0040 0.057 Uiso 1 1 calc R . . . .
C21 C -0.3762(3) 0.46012(18) 0.09747(16) 0.0424(5) Uani 1 1 d . . . . .
H21 H -0.4442 0.4139 0.0500 0.051 Uiso 1 1 calc R . . . .
C22 C -0.3993(2) 0.46007(16) 0.19867(16) 0.0368(4) Uani 1 1 d . . . . .
H22 H -0.4848 0.4153 0.2209 0.044 Uiso 1 1 calc R . . . .
C23 C -0.2976(2) 0.52539(15) 0.26786(14) 0.0305(4) Uani 1 1 d . . . . .
H23 H -0.3114 0.5225 0.3372 0.037 Uiso 1 1 calc R . . . .
C24 C 0.1082(2) 0.73970(16) 0.26169(12) 0.0274(4) Uani 1 1 d . . . . .
C25 C 0.2249(2) 0.66884(19) 0.22798(14) 0.0367(4) Uani 1 1 d . . . . .
H25 H 0.2172 0.5919 0.2397 0.044 Uiso 1 1 calc R . . . .
C26 C 0.3522(2) 0.7107(2) 0.17741(15) 0.0453(5) Uani 1 1 d . . . . .
H26 H 0.4306 0.6620 0.1536 0.054 Uiso 1 1 calc R . . . .
C27 C 0.3651(2) 0.8233(2) 0.16160(16) 0.0490(6) Uani 1 1 d . . . . .
H27 H 0.4529 0.8519 0.1276 0.059 Uiso 1 1 calc R . . . .
C28 C 0.2509(3) 0.8938(2) 0.19505(16) 0.0447(5) Uani 1 1 d . . . . .
H28 H 0.2601 0.9711 0.1844 0.054 Uiso 1 1 calc R . . . .
C29 C 0.1221(2) 0.85193(17) 0.24443(14) 0.0335(4) Uani 1 1 d . . . . .
H29 H 0.0430 0.9006 0.2666 0.040 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 Cu1 2.9069(5) 2_566 ?
Cu1 Cl1 2.3961(5) 2_566 ?
Cu1 Cl1 2.3666(5) . ?
Cu1 P1 2.1848(5) . ?
Cu1 N1 2.0652(14) . ?
Cl1 Cu1 2.3961(5) 2_566 ?
S1 C8 1.7248(17) . ?
S1 C11 1.713(2) . ?
P1 C12 1.8213(18) . ?
P1 C18 1.8316(16) . ?
P1 C24 1.8261(18) . ?
O1 C7 1.235(2) . ?
N1 C1 1.339(2) . ?
N1 C5 1.343(2) . ?
N2 N3 1.3676(19) . ?
N2 C6 1.284(2) . ?
N3 H3 0.8800 . ?
N3 C7 1.355(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.390(3) . ?
C4 C5 1.390(2) . ?
C4 C6 1.466(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.479(2) . ?
C8 C9 1.386(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.416(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.352(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 C17 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(2) . ?
C18 C23 1.387(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(3) . ?
C24 C29 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(3) . ?
C29 H29 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
Cl1 Cu1 Cu1 51.925(12) 2_566 2_566 ?
Cl1 Cu1 Cu1 52.846(13) . 2_566 ?
Cl1 Cu1 Cl1 104.771(15) . 2_566 ?
P1 Cu1 Cu1 135.962(18) . 2_566 ?
P1 Cu1 Cl1 111.410(18) . 2_566 ?
P1 Cu1 Cl1 120.893(18) . . ?
N1 Cu1 Cu1 104.47(4) . 2_566 ?
N1 Cu1 Cl1 98.89(4) . 2_566 ?
N1 Cu1 Cl1 98.66(4) . . ?
N1 Cu1 P1 119.11(4) . . ?
Cu1 Cl1 Cu1 75.228(15) . 2_566 ?
C11 S1 C8 91.22(9) . . ?
C12 P1 Cu1 113.75(6) . . ?
C12 P1 C18 103.79(8) . . ?
C12 P1 C24 103.90(8) . . ?
C18 P1 Cu1 119.52(6) . . ?
C24 P1 Cu1 110.91(6) . . ?
C24 P1 C18 103.38(8) . . ?
C1 N1 Cu1 118.78(11) . . ?
C1 N1 C5 117.71(14) . . ?
C5 N1 Cu1 123.24(12) . . ?
C6 N2 N3 116.91(15) . . ?
N2 N3 H3 119.6 . . ?
C7 N3 N2 120.72(14) . . ?
C7 N3 H3 119.6 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.95(16) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.90(17) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3A 120.4 . . ?
C2 C3 C4 119.14(16) . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 118.31(16) . . ?
C3 C4 C6 121.27(15) . . ?
C5 C4 C6 120.39(16) . . ?
N1 C5 C4 122.99(16) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N2 C6 C4 117.94(16) . . ?
N2 C6 H6 121.0 . . ?
C4 C6 H6 121.0 . . ?
O1 C7 N3 118.77(16) . . ?
O1 C7 C8 120.24(15) . . ?
N3 C7 C8 120.99(15) . . ?
C7 C8 S1 127.40(13) . . ?
C9 C8 S1 111.50(14) . . ?
C9 C8 C7 121.09(16) . . ?
C8 C9 H9 124.2 . . ?
C8 C9 C10 111.68(17) . . ?
C10 C9 H9 124.2 . . ?
C9 C10 H10 123.5 . . ?
C11 C10 C9 112.96(18) . . ?
C11 C10 H10 123.5 . . ?
S1 C11 H11 123.7 . . ?
C10 C11 S1 112.62(15) . . ?
C10 C11 H11 123.7 . . ?
C13 C12 P1 117.51(14) . . ?
C13 C12 C17 118.61(18) . . ?
C17 C12 P1 123.88(14) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.74(19) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(2) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C19 C18 P1 123.40(14) . . ?
C23 C18 P1 117.84(13) . . ?
C23 C18 C19 118.76(16) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.17(19) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.47(19) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.77(18) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.05(19) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.73(18) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 P1 117.64(14) . . ?
C29 C24 P1 123.22(15) . . ?
C29 C24 C25 119.04(17) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 120.6(2) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 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 C12 C13 22.59(16) . . . . ?
Cu1 P1 C12 C17 -157.69(15) . . . . ?
Cu1 P1 C18 C19 -132.25(15) . . . . ?
Cu1 P1 C18 C23 47.48(16) . . . . ?
Cu1 P1 C24 C25 50.65(15) . . . . ?
Cu1 P1 C24 C29 -125.62(14) . . . . ?
Cu1 N1 C1 C2 -173.92(16) . . . . ?
Cu1 N1 C5 C4 173.03(13) . . . . ?
S1 C8 C9 C10 -0.8(2) . . . . ?
P1 C12 C13 C14 178.04(16) . . . . ?
P1 C12 C17 C16 -178.93(18) . . . . ?
P1 C18 C19 C20 179.66(17) . . . . ?
P1 C18 C23 C22 178.43(14) . . . . ?
P1 C24 C25 C26 -176.83(15) . . . . ?
P1 C24 C29 C28 175.71(14) . . . . ?
O1 C7 C8 S1 176.45(14) . . . . ?
O1 C7 C8 C9 -2.4(3) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
N2 N3 C7 O1 171.65(16) . . . . ?
N2 N3 C7 C8 -9.2(3) . . . . ?
N3 N2 C6 C4 178.80(15) . . . . ?
N3 C7 C8 S1 -2.6(3) . . . . ?
N3 C7 C8 C9 178.48(17) . . . . ?
C1 N1 C5 C4 -1.0(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C2 C3 C4 C6 177.39(18) . . . . ?
C3 C4 C5 N1 1.1(3) . . . . ?
C3 C4 C6 N2 -14.4(3) . . . . ?
C5 N1 C1 C2 0.4(3) . . . . ?
C5 C4 C6 N2 163.40(17) . . . . ?
C6 N2 N3 C7 -178.82(16) . . . . ?
C6 C4 C5 N1 -176.86(16) . . . . ?
C7 C8 C9 C10 178.21(17) . . . . ?
C8 S1 C11 C10 -1.28(18) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 S1 1.0(3) . . . . ?
C11 S1 C8 C7 -177.78(17) . . . . ?
C11 S1 C8 C9 1.20(16) . . . . ?
C12 P1 C18 C19 99.76(17) . . . . ?
C12 P1 C18 C23 -80.51(15) . . . . ?
C12 P1 C24 C25 173.25(14) . . . . ?
C12 P1 C24 C29 -3.02(17) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C12 C17 C16 0.8(3) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C15 C16 C17 C12 0.5(4) . . . . ?
C17 C12 C13 C14 -1.7(3) . . . . ?
C18 P1 C12 C13 154.06(14) . . . . ?
C18 P1 C12 C17 -26.22(19) . . . . ?
C18 P1 C24 C25 -78.61(15) . . . . ?
C18 P1 C24 C29 105.11(15) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C19 C18 C23 C22 -1.8(3) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C21 C22 C23 -1.7(3) . . . . ?
C21 C22 C23 C18 2.7(3) . . . . ?
C23 C18 C19 C20 -0.1(3) . . . . ?
C24 P1 C12 C13 -98.11(15) . . . . ?
C24 P1 C12 C17 81.61(18) . . . . ?
C24 P1 C18 C19 -8.46(18) . . . . ?
C24 P1 C18 C23 171.27(14) . . . . ?
C24 C25 C26 C27 1.0(3) . . . . ?
C25 C24 C29 C28 -0.5(3) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C27 C28 C29 C24 0.8(3) . . . . ?
C29 C24 C25 C26 -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_cui545
_database_code_depnum_ccdc_archive 'CCDC 1433202'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
_audit_creation_date             2015-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            Cp3
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H48 Cu2 I2 N6 O2 P2 S2, C H6 N2'
_chemical_formula_sum            'C62 H54 Cu2 I2 N8 O2 P2 S2'
_chemical_formula_weight         1450.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C58 H48 N6 O2 P2 S2 I2 Cu2'
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'
I I -0.3257 6.8362 '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                   8.6337(6)
_cell_length_b                   13.7145(10)
_cell_length_c                   14.4014(12)
_cell_angle_alpha                70.112(7)
_cell_angle_beta                 83.697(6)
_cell_angle_gamma                71.990(6)
_cell_volume                     1524.9(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4034
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      71.2620
_cell_measurement_theta_min      3.9740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43725
_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    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8367
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.176
_diffrn_reflns_theta_min         3.582
_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 0.982
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    7.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7513   19.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega   37.00   62.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00   67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega   38.00   65.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   50.00   77.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00  170.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000    0.0000 -180.0000 132

#__ type_ start__ end____ width___ exp.time_
  9 omega  117.00  169.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   30.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega   86.00  112.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00   76.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
 12 omega   45.00   76.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
 13 omega   46.00   77.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00   77.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  150.0000 38

#__ type_ start__ end____ width___ exp.time_
 16 omega   43.00  141.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -92.0000  157.5800 98

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00  140.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000  -11.0783 100

#__ type_ start__ end____ width___ exp.time_
 18 omega   21.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7513   57.0000   90.0000 83

#__ type_ start__ end____ width___ exp.time_
 19 omega  -30.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -57.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
 20 omega  -82.00   -8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.7513  111.0000  122.0000 74

#__ type_ start__ end____ width___ exp.time_
 21 omega -109.00  -75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.7513  178.0000 -120.0000 34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1440284000
_diffrn_orient_matrix_UB_12      0.1043044000
_diffrn_orient_matrix_UB_13      -0.0282986000
_diffrn_orient_matrix_UB_21      0.0140982000
_diffrn_orient_matrix_UB_22      0.0011028000
_diffrn_orient_matrix_UB_23      -0.1079009000
_diffrn_orient_matrix_UB_31      -0.1194269000
_diffrn_orient_matrix_UB_32      -0.0686108000
_diffrn_orient_matrix_UB_33      0.0223103000
_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                4819
_reflns_number_total             5662
_reflns_odcompleteness_completeness 98.35
_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         1.288
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      0.998
_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)+(0.0613P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_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
I1 I 0.35118(4) 0.46803(2) 0.40248(2) 0.03204(10) Uani 1 1 d . . . . .
Cu1 Cu 0.50820(8) 0.59987(5) 0.42141(5) 0.02973(16) Uani 1 1 d . . . . .
S1 S 1.12281(17) 0.28989(12) 0.08637(10) 0.0442(3) Uani 1 1 d . . . . .
P1 P 0.33018(13) 0.76276(8) 0.39793(8) 0.0251(2) Uani 1 1 d . . . . .
O1 O 1.4948(5) 0.3976(4) -0.0461(3) 0.0473(9) Uani 1 1 d . . . . .
N1 N 0.7025(5) 0.5894(3) 0.3255(3) 0.0311(8) Uani 1 1 d . . . . .
N2 N 1.1636(5) 0.4806(4) 0.1000(3) 0.0348(9) Uani 1 1 d . . . . .
N3 N 1.3012(6) 0.4771(4) 0.0423(3) 0.0405(10) Uani 1 1 d . . . . .
H3 H 1.3466 0.5296 0.0292 0.049 Uiso 1 1 calc R . . . .
C1 C 0.8159(7) 0.6380(4) 0.3240(4) 0.0396(11) Uani 1 1 d . . . . .
H1 H 0.8015 0.6803 0.3664 0.048 Uiso 1 1 calc R . . . .
C2 C 0.9521(6) 0.6299(4) 0.2645(4) 0.0374(10) Uani 1 1 d . . . . .
H2 H 1.0284 0.6668 0.2655 0.045 Uiso 1 1 calc R . . . .
C3 C 0.9769(5) 0.5672(4) 0.2028(3) 0.0306(9) Uani 1 1 d . . . . .
C4 C 0.8574(6) 0.5179(4) 0.2031(4) 0.0365(10) Uani 1 1 d . . . . .
H4 H 0.8681 0.4750 0.1617 0.044 Uiso 1 1 calc R . . . .
C5 C 0.7242(6) 0.5323(4) 0.2640(4) 0.0372(10) Uani 1 1 d . . . . .
H5 H 0.6427 0.4996 0.2622 0.045 Uiso 1 1 calc R . . . .
C6 C 1.1241(6) 0.5532(4) 0.1420(4) 0.0365(10) Uani 1 1 d . . . . .
H6 H 1.1915 0.5988 0.1336 0.044 Uiso 1 1 calc R . . . .
C7 C 1.3693(6) 0.3953(4) 0.0049(4) 0.0371(10) Uani 1 1 d . . . . .
C8 C 1.3007(6) 0.3052(5) 0.0243(4) 0.0370(10) Uani 1 1 d . . . . .
C9 C 1.3860(8) 0.2124(6) -0.0078(4) 0.0492(13) Uani 1 1 d . . . . .
H9 H 1.4865 0.2038 -0.0428 0.059 Uiso 1 1 calc R . . . .
C10 C 1.2937(9) 0.1367(6) 0.0221(6) 0.0589(16) Uani 1 1 d . . . . .
H10 H 1.3273 0.0702 0.0084 0.071 Uiso 1 1 calc R . . . .
C11 C 1.1538(8) 0.1671(5) 0.0719(4) 0.0483(13) Uani 1 1 d . . . . .
H11 H 1.0809 0.1243 0.0960 0.058 Uiso 1 1 calc R . . . .
C12 C 0.4257(6) 0.8703(3) 0.3787(3) 0.0288(9) Uani 1 1 d . . . . .
C13 C 0.3921(6) 0.9650(4) 0.2977(4) 0.0360(10) Uani 1 1 d . . . . .
H13 H 0.3095 0.9788 0.2525 0.043 Uiso 1 1 calc R . . . .
C14 C 0.4782(7) 1.0388(4) 0.2827(4) 0.0440(12) Uani 1 1 d . . . . .
H14 H 0.4549 1.1029 0.2270 0.053 Uiso 1 1 calc R . . . .
C15 C 0.5992(7) 1.0201(4) 0.3488(4) 0.0412(11) Uani 1 1 d . . . . .
H15 H 0.6588 1.0708 0.3381 0.049 Uiso 1 1 calc R . . . .
C16 C 0.6313(6) 0.9268(4) 0.4299(4) 0.0387(11) Uani 1 1 d . . . . .
H16 H 0.7121 0.9141 0.4759 0.046 Uiso 1 1 calc R . . . .
C17 C 0.5468(6) 0.8520(4) 0.4448(4) 0.0349(10) Uani 1 1 d . . . . .
H17 H 0.5712 0.7877 0.5003 0.042 Uiso 1 1 calc R . . . .
C18 C 0.1792(5) 0.7759(4) 0.4957(3) 0.0281(9) Uani 1 1 d . . . . .
C19 C 0.1453(7) 0.8570(4) 0.5387(4) 0.0392(11) Uani 1 1 d . . . . .
H19 H 0.2042 0.9090 0.5180 0.047 Uiso 1 1 calc R . . . .
C20 C 0.0273(8) 0.8630(5) 0.6111(4) 0.0507(14) Uani 1 1 d . . . . .
H20 H 0.0058 0.9183 0.6405 0.061 Uiso 1 1 calc R . . . .
C21 C -0.0605(7) 0.7871(5) 0.6409(4) 0.0460(13) Uani 1 1 d . . . . .
H21 H -0.1426 0.7914 0.6902 0.055 Uiso 1 1 calc R . . . .
C22 C -0.0286(7) 0.7065(5) 0.5992(4) 0.0447(12) Uani 1 1 d . . . . .
H22 H -0.0885 0.6551 0.6194 0.054 Uiso 1 1 calc R . . . .
C23 C 0.0924(6) 0.7006(4) 0.5269(4) 0.0367(10) Uani 1 1 d . . . . .
H23 H 0.1155 0.6442 0.4987 0.044 Uiso 1 1 calc R . . . .
C24 C 0.2036(6) 0.8128(4) 0.2885(3) 0.0272(8) Uani 1 1 d . . . . .
C25 C 0.0432(6) 0.8783(4) 0.2838(4) 0.0358(10) Uani 1 1 d . . . . .
H25 H -0.0060 0.8972 0.3400 0.043 Uiso 1 1 calc R . . . .
C26 C -0.0455(7) 0.9161(5) 0.1970(4) 0.0454(12) Uani 1 1 d . . . . .
H26 H -0.1551 0.9603 0.1943 0.054 Uiso 1 1 calc R . . . .
C27 C 0.0265(8) 0.8891(5) 0.1144(4) 0.0490(14) Uani 1 1 d . . . . .
H27 H -0.0334 0.9163 0.0549 0.059 Uiso 1 1 calc R . . . .
C28 C 0.1852(8) 0.8228(5) 0.1187(4) 0.0458(12) Uani 1 1 d . . . . .
H28 H 0.2337 0.8036 0.0625 0.055 Uiso 1 1 calc R . . . .
C29 C 0.2738(6) 0.7843(4) 0.2059(4) 0.0367(10) Uani 1 1 d . . . . .
H29 H 0.3824 0.7384 0.2090 0.044 Uiso 1 1 calc R . . . .
N4 N 0.7645(10) 0.2025(8) 0.1256(5) 0.083(2) Uani 1 1 d . . . . .
C30 C 0.6875(9) 0.2524(6) 0.1707(5) 0.0533(14) Uani 1 1 d . . . . .
C31 C 0.5840(15) 0.3161(6) 0.2300(7) 0.094(3) Uani 1 1 d . . . . .
H31A H 0.5560 0.3933 0.1912 0.141 Uiso 1 1 calc GR . . . .
H31B H 0.6428 0.3033 0.2895 0.141 Uiso 1 1 calc GR . . . .
H31C H 0.4841 0.2942 0.2491 0.141 Uiso 1 1 calc GR . . . .


_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
I1 Cu1 2.6670(8) . ?
I1 Cu1 2.6729(8) 2_666 ?
Cu1 I1 2.6728(8) 2_666 ?
Cu1 Cu1 2.9323(14) 2_666 ?
Cu1 P1 2.2236(12) . ?
Cu1 N1 2.054(4) . ?
S1 C8 1.725(5) . ?
S1 C11 1.703(6) . ?
P1 C12 1.832(5) . ?
P1 C18 1.828(4) . ?
P1 C24 1.824(4) . ?
O1 C7 1.243(7) . ?
N1 C1 1.339(7) . ?
N1 C5 1.333(7) . ?
N2 N3 1.371(6) . ?
N2 C6 1.275(7) . ?
N3 H3 0.8800 . ?
N3 C7 1.352(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(7) . ?
C3 C4 1.397(7) . ?
C3 C6 1.463(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.461(8) . ?
C8 C9 1.457(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.426(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(7) . ?
C12 C17 1.398(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(7) . ?
C18 C23 1.386(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(7) . ?
C24 C29 1.395(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(7) . ?
C29 H29 0.9500 . ?
N4 C30 1.121(11) . ?
C30 C31 1.467(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 66.62(3) . 2_666 ?
I1 Cu1 I1 113.38(3) . 2_666 ?
I1 Cu1 Cu1 56.79(2) . 2_666 ?
I1 Cu1 Cu1 56.60(2) 2_666 2_666 ?
P1 Cu1 I1 108.11(4) . . ?
P1 Cu1 I1 109.27(4) . 2_666 ?
P1 Cu1 Cu1 125.70(5) . 2_666 ?
N1 Cu1 I1 105.85(12) . . ?
N1 Cu1 I1 103.41(11) . 2_666 ?
N1 Cu1 Cu1 117.37(11) . 2_666 ?
N1 Cu1 P1 116.92(12) . . ?
C11 S1 C8 92.0(3) . . ?
C12 P1 Cu1 113.52(15) . . ?
C18 P1 Cu1 116.37(14) . . ?
C18 P1 C12 105.4(2) . . ?
C24 P1 Cu1 114.69(15) . . ?
C24 P1 C12 102.8(2) . . ?
C24 P1 C18 102.5(2) . . ?
C1 N1 Cu1 120.9(3) . . ?
C5 N1 Cu1 122.1(3) . . ?
C5 N1 C1 117.0(4) . . ?
C6 N2 N3 116.0(5) . . ?
N2 N3 H3 119.0 . . ?
C7 N3 N2 122.0(5) . . ?
C7 N3 H3 119.0 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(5) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(5) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 117.3(4) . . ?
C2 C3 C6 120.6(5) . . ?
C4 C3 C6 122.2(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.8(5) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N2 C6 C3 121.1(5) . . ?
N2 C6 H6 119.5 . . ?
C3 C6 H6 119.5 . . ?
O1 C7 N3 118.0(5) . . ?
O1 C7 C8 120.2(5) . . ?
N3 C7 C8 121.8(5) . . ?
C7 C8 S1 127.8(4) . . ?
C9 C8 S1 111.6(4) . . ?
C9 C8 C7 120.6(5) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 C8 108.7(5) . . ?
C10 C9 H9 125.7 . . ?
C9 C10 H10 122.6 . . ?
C11 C10 C9 114.7(6) . . ?
C11 C10 H10 122.6 . . ?
S1 C11 H11 123.5 . . ?
C10 C11 S1 113.0(5) . . ?
C10 C11 H11 123.5 . . ?
C13 C12 P1 123.1(4) . . ?
C13 C12 C17 118.9(5) . . ?
C17 C12 P1 117.8(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(5) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C19 C18 P1 124.2(4) . . ?
C23 C18 P1 117.0(3) . . ?
C23 C18 C19 118.8(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.5(5) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 120.8(5) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 P1 123.2(3) . . ?
C25 C24 C29 119.3(4) . . ?
C29 C24 P1 117.5(4) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 120.4(5) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
N4 C30 C31 178.6(9) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C12 C13 126.6(4) . . . . ?
Cu1 P1 C12 C17 -48.4(4) . . . . ?
Cu1 P1 C18 C19 130.0(4) . . . . ?
Cu1 P1 C18 C23 -51.1(4) . . . . ?
Cu1 P1 C24 C25 147.0(4) . . . . ?
Cu1 P1 C24 C29 -33.8(4) . . . . ?
Cu1 N1 C1 C2 177.1(4) . . . . ?
Cu1 N1 C5 C4 -175.9(4) . . . . ?
S1 C8 C9 C10 0.4(6) . . . . ?
P1 C12 C13 C14 -174.4(4) . . . . ?
P1 C12 C17 C16 175.4(4) . . . . ?
P1 C18 C19 C20 178.8(4) . . . . ?
P1 C18 C23 C22 -178.1(4) . . . . ?
P1 C24 C25 C26 178.3(4) . . . . ?
P1 C24 C29 C28 -177.9(4) . . . . ?
O1 C7 C8 S1 -175.9(4) . . . . ?
O1 C7 C8 C9 5.7(8) . . . . ?
N1 C1 C2 C3 -0.8(8) . . . . ?
N2 N3 C7 O1 -179.4(5) . . . . ?
N2 N3 C7 C8 -0.4(8) . . . . ?
N3 N2 C6 C3 178.0(4) . . . . ?
N3 C7 C8 S1 5.1(8) . . . . ?
N3 C7 C8 C9 -173.3(5) . . . . ?
C1 N1 C5 C4 2.4(8) . . . . ?
C1 C2 C3 C4 1.8(7) . . . . ?
C1 C2 C3 C6 -177.2(5) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C2 C3 C6 N2 166.5(5) . . . . ?
C3 C4 C5 N1 -1.5(8) . . . . ?
C4 C3 C6 N2 -12.5(8) . . . . ?
C5 N1 C1 C2 -1.3(8) . . . . ?
C6 N2 N3 C7 170.6(5) . . . . ?
C6 C3 C4 C5 178.3(5) . . . . ?
C7 C8 C9 C10 179.0(5) . . . . ?
C8 S1 C11 C10 0.2(5) . . . . ?
C8 C9 C10 C11 -0.2(9) . . . . ?
C9 C10 C11 S1 0.0(8) . . . . ?
C11 S1 C8 C7 -178.8(5) . . . . ?
C11 S1 C8 C9 -0.3(4) . . . . ?
C12 P1 C18 C19 3.2(5) . . . . ?
C12 P1 C18 C23 -177.9(4) . . . . ?
C12 P1 C24 C25 -89.3(4) . . . . ?
C12 P1 C24 C29 89.9(4) . . . . ?
C12 C13 C14 C15 -0.4(9) . . . . ?
C13 C12 C17 C16 0.1(7) . . . . ?
C13 C14 C15 C16 -0.4(9) . . . . ?
C14 C15 C16 C17 1.1(8) . . . . ?
C15 C16 C17 C12 -1.0(8) . . . . ?
C17 C12 C13 C14 0.6(8) . . . . ?
C18 P1 C12 C13 -104.9(4) . . . . ?
C18 P1 C12 C17 80.1(4) . . . . ?
C18 P1 C24 C25 19.9(5) . . . . ?
C18 P1 C24 C29 -160.9(4) . . . . ?
C18 C19 C20 C21 -0.7(9) . . . . ?
C19 C18 C23 C22 0.9(7) . . . . ?
C19 C20 C21 C22 0.6(9) . . . . ?
C20 C21 C22 C23 0.1(9) . . . . ?
C21 C22 C23 C18 -0.9(8) . . . . ?
C23 C18 C19 C20 -0.1(8) . . . . ?
C24 P1 C12 C13 2.1(5) . . . . ?
C24 P1 C12 C17 -172.8(4) . . . . ?
C24 P1 C18 C19 -104.1(4) . . . . ?
C24 P1 C18 C23 74.8(4) . . . . ?
C24 C25 C26 C27 -0.5(9) . . . . ?
C25 C24 C29 C28 1.3(8) . . . . ?
C25 C26 C27 C28 1.4(10) . . . . ?
C26 C27 C28 C29 -0.9(9) . . . . ?
C27 C28 C29 C24 -0.4(8) . . . . ?
C29 C24 C25 C26 -0.9(8) . . . . ?

_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_cubr545
_database_code_depnum_ccdc_archive 'CCDC 1433203'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
_audit_creation_date             2015-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            Cp2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H48 Br2 Cu2 N6 O2 P2 S2, C4 H6 N2'
_chemical_formula_sum            'C62 H54 Br2 Cu2 N8 O2 P2 S2'
_chemical_formula_weight         1356.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C58 H48 N6 O2 P2 S2 Br2 Cu2'
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'
Br Br -0.6763 1.2805 '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                   8.5296(9)
_cell_length_b                   13.6245(18)
_cell_length_c                   14.4843(17)
_cell_angle_alpha                69.313(11)
_cell_angle_beta                 83.252(9)
_cell_angle_gamma                72.076(10)
_cell_volume                     1498.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2219
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      70.7690
_cell_measurement_theta_min      3.9530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84614
_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    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8033
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.113
_diffrn_reflns_theta_min         3.262
_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 0.979
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -91.00  -57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.1263 -178.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -95.00  -59.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.1263  141.0000  -47.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega   17.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1263   38.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1263   38.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1263  178.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega    9.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1263 -141.0000 -104.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega   43.00   77.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   68.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   69.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 10 omega   44.00   77.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
 11 omega   89.00  161.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   61.0000   90.0000 72

#__ type_ start__ end____ width___ exp.time_
 12 omega   42.00   69.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   47.00   76.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00   64.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   44.00  176.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000    0.0000 -120.0000 132

#__ type_ start__ end____ width___ exp.time_
 16 omega   46.00  141.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -91.0000   -1.6527 95

#__ type_ start__ end____ width___ exp.time_
 17 omega   37.00   66.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 18 omega   46.00   84.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -95.0000  150.0000 38

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   76.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 20 omega   45.00   71.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   61.00  143.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000 -177.9648 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1804357000
_diffrn_orient_matrix_UB_12      -0.0006519000
_diffrn_orient_matrix_UB_13      -0.0268484000
_diffrn_orient_matrix_UB_21      0.0440376000
_diffrn_orient_matrix_UB_22      -0.0498647000
_diffrn_orient_matrix_UB_23      0.1103294000
_diffrn_orient_matrix_UB_31      0.0392640000
_diffrn_orient_matrix_UB_32      -0.1158822000
_diffrn_orient_matrix_UB_33      -0.0057851000
_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                3646
_reflns_number_total             5535
_reflns_odcompleteness_completeness 98.13
_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         1.142
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.088
_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)+(0.0507P)²+2.1636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_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
Br1 Br 0.36600(9) 0.46792(6) 0.40984(6) 0.0403(2) Uani 1 1 d . . . . .
Cu1 Cu 0.50719(12) 0.60061(8) 0.42182(8) 0.0379(3) Uani 1 1 d . . . . .
S1 S 1.1161(3) 0.2890(2) 0.08727(16) 0.0539(5) Uani 1 1 d . . . . .
P1 P 0.3269(2) 0.76207(14) 0.39750(13) 0.0318(4) Uani 1 1 d . . . . .
O1 O 1.4941(7) 0.3963(6) -0.0482(5) 0.0576(15) Uani 1 1 d . . . . .
N1 N 0.7067(7) 0.5864(5) 0.3316(4) 0.0363(13) Uani 1 1 d . . . . .
N2 N 1.1650(8) 0.4777(5) 0.1015(5) 0.0428(14) Uani 1 1 d . . . . .
N3 N 1.3052(8) 0.4735(6) 0.0441(5) 0.0505(16) Uani 1 1 d . . . . .
H3 H 1.3547 0.5247 0.0327 0.061 Uiso 1 1 calc R . . . .
C1 C 0.8297(9) 0.6271(7) 0.3344(6) 0.0445(18) Uani 1 1 d . . . . .
H1 H 0.8214 0.6639 0.3803 0.053 Uiso 1 1 calc R . . . .
C2 C 0.9683(10) 0.6184(7) 0.2742(6) 0.0461(18) Uani 1 1 d . . . . .
H2 H 1.0513 0.6498 0.2783 0.055 Uiso 1 1 calc R . . . .
C3 C 0.9845(9) 0.5633(6) 0.2079(5) 0.0390(16) Uani 1 1 d . . . . .
C4 C 0.8576(9) 0.5197(7) 0.2042(6) 0.0446(18) Uani 1 1 d . . . . .
H4 H 0.8646 0.4803 0.1606 0.054 Uiso 1 1 calc R . . . .
C5 C 0.7228(9) 0.5350(6) 0.2650(6) 0.0442(17) Uani 1 1 d . . . . .
H5 H 0.6353 0.5077 0.2600 0.053 Uiso 1 1 calc R . . . .
C6 C 1.1318(9) 0.5491(7) 0.1450(6) 0.0454(18) Uani 1 1 d . . . . .
H6 H 1.2032 0.5931 0.1364 0.054 Uiso 1 1 calc R . . . .
C7 C 1.3706(10) 0.3923(7) 0.0042(6) 0.0455(18) Uani 1 1 d . . . . .
C8 C 1.2972(9) 0.3026(7) 0.0265(6) 0.0456(18) Uani 1 1 d . . . . .
C9 C 1.3868(10) 0.2063(7) -0.0044(6) 0.0483(19) Uani 1 1 d . . . . .
H9 H 1.4893 0.1955 -0.0386 0.058 Uiso 1 1 calc R . . . .
C10 C 1.2879(12) 0.1350(8) 0.0278(7) 0.063(2) Uani 1 1 d . . . . .
H10 H 1.3200 0.0672 0.0161 0.076 Uiso 1 1 calc R . . . .
C11 C 1.1458(11) 0.1653(8) 0.0761(6) 0.055(2) Uani 1 1 d . . . . .
H11 H 1.0715 0.1222 0.1007 0.066 Uiso 1 1 calc R . . . .
C12 C 0.4233(8) 0.8702(6) 0.3800(5) 0.0325(14) Uani 1 1 d . . . . .
C13 C 0.5475(9) 0.8504(6) 0.4442(5) 0.0407(16) Uani 1 1 d . . . . .
H13 H 0.5734 0.7840 0.4986 0.049 Uiso 1 1 calc R . . . .
C14 C 0.6331(9) 0.9247(6) 0.4308(6) 0.0436(17) Uani 1 1 d . . . . .
H14 H 0.7161 0.9097 0.4762 0.052 Uiso 1 1 calc R . . . .
C15 C 0.5993(10) 1.0213(6) 0.3514(6) 0.0451(18) Uani 1 1 d . . . . .
H15 H 0.6601 1.0722 0.3413 0.054 Uiso 1 1 calc R . . . .
C16 C 0.4754(10) 1.0430(7) 0.2866(6) 0.051(2) Uani 1 1 d . . . . .
H16 H 0.4510 1.1092 0.2319 0.061 Uiso 1 1 calc R . . . .
C17 C 0.3868(9) 0.9680(6) 0.3014(6) 0.0427(17) Uani 1 1 d . . . . .
H17 H 0.3009 0.9839 0.2574 0.051 Uiso 1 1 calc R . . . .
C18 C 0.1722(8) 0.7712(5) 0.4944(5) 0.0320(14) Uani 1 1 d . . . . .
C19 C 0.1369(10) 0.8515(7) 0.5398(6) 0.0452(17) Uani 1 1 d . . . . .
H19 H 0.1950 0.9050 0.5205 0.054 Uiso 1 1 calc R . . . .
C20 C 0.0149(11) 0.8519(8) 0.6137(6) 0.055(2) Uani 1 1 d . . . . .
H20 H -0.0082 0.9047 0.6458 0.066 Uiso 1 1 calc R . . . .
C21 C -0.0713(10) 0.7753(8) 0.6397(6) 0.054(2) Uani 1 1 d . . . . .
H21 H -0.1546 0.7766 0.6893 0.065 Uiso 1 1 calc R . . . .
C22 C -0.0385(10) 0.6966(7) 0.5948(6) 0.052(2) Uani 1 1 d . . . . .
H22 H -0.0989 0.6443 0.6130 0.062 Uiso 1 1 calc R . . . .
C23 C 0.0835(9) 0.6951(6) 0.5229(6) 0.0402(16) Uani 1 1 d . . . . .
H23 H 0.1071 0.6408 0.4924 0.048 Uiso 1 1 calc R . . . .
C24 C 0.2014(9) 0.8134(6) 0.2871(5) 0.0350(15) Uani 1 1 d . . . . .
C25 C 0.0385(9) 0.8793(6) 0.2824(5) 0.0401(16) Uani 1 1 d . . . . .
H25 H -0.0115 0.8979 0.3384 0.048 Uiso 1 1 calc R . . . .
C26 C -0.0503(10) 0.9174(7) 0.1964(6) 0.0505(19) Uani 1 1 d . . . . .
H26 H -0.1605 0.9630 0.1931 0.061 Uiso 1 1 calc R . . . .
C27 C 0.0216(11) 0.8889(8) 0.1154(6) 0.053(2) Uani 1 1 d . . . . .
H27 H -0.0398 0.9142 0.0567 0.064 Uiso 1 1 calc R . . . .
C28 C 0.1832(11) 0.8235(8) 0.1196(6) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.2328 0.8045 0.0637 0.065 Uiso 1 1 calc R . . . .
C29 C 0.2718(10) 0.7858(7) 0.2055(5) 0.0446(18) Uani 1 1 d . . . . .
H29 H 0.3822 0.7406 0.2083 0.054 Uiso 1 1 calc R . . . .
N4 N 0.7512(14) 0.2212(12) 0.1299(9) 0.118(5) Uani 1 1 d . . . . .
C30 C 0.6690(15) 0.2653(11) 0.1806(8) 0.077(3) Uani 1 1 d . . . . .
C31 C 0.5606(19) 0.3209(11) 0.2447(10) 0.112(5) Uani 1 1 d . . . . .
H31A H 0.5131 0.3983 0.2065 0.167 Uiso 1 1 calc GR . . . .
H31B H 0.6244 0.3149 0.2995 0.167 Uiso 1 1 calc GR . . . .
H31C H 0.4718 0.2866 0.2709 0.167 Uiso 1 1 calc GR . . . .


_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
Br1 Cu1 2.5218(14) . ?
Br1 Cu1 2.5252(14) 2_666 ?
Cu1 Br1 2.5252(14) 2_666 ?
Cu1 Cu1 2.901(2) 2_666 ?
Cu1 P1 2.197(2) . ?
Cu1 N1 2.024(6) . ?
S1 C8 1.714(8) . ?
S1 C11 1.688(10) . ?
P1 C12 1.829(7) . ?
P1 C18 1.821(7) . ?
P1 C24 1.828(7) . ?
O1 C7 1.227(9) . ?
N1 C1 1.339(10) . ?
N1 C5 1.351(9) . ?
N2 N3 1.371(8) . ?
N2 C6 1.282(10) . ?
N3 H3 0.8800 . ?
N3 C7 1.366(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(11) . ?
C3 C4 1.400(11) . ?
C3 C6 1.467(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.461(11) . ?
C8 C9 1.491(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.350(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(10) . ?
C12 C17 1.387(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(10) . ?
C18 C23 1.387(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.403(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(10) . ?
C24 C29 1.381(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(11) . ?
C29 H29 0.9500 . ?
N4 C30 1.151(16) . ?
C30 C31 1.468(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu1 70.16(5) . 2_666 ?
Br1 Cu1 Br1 109.84(5) . 2_666 ?
Br1 Cu1 Cu1 54.97(4) . 2_666 ?
Br1 Cu1 Cu1 54.86(4) 2_666 2_666 ?
P1 Cu1 Br1 109.54(6) . . ?
P1 Cu1 Br1 109.77(6) . 2_666 ?
P1 Cu1 Cu1 125.81(8) . 2_666 ?
N1 Cu1 Br1 105.34(17) . . ?
N1 Cu1 Br1 102.81(17) . 2_666 ?
N1 Cu1 Cu1 115.03(18) . 2_666 ?
N1 Cu1 P1 119.14(18) . . ?
C11 S1 C8 92.1(4) . . ?
C12 P1 Cu1 112.8(2) . . ?
C18 P1 Cu1 115.7(2) . . ?
C18 P1 C12 106.2(3) . . ?
C18 P1 C24 102.5(3) . . ?
C24 P1 Cu1 115.0(2) . . ?
C24 P1 C12 103.3(3) . . ?
C1 N1 Cu1 122.1(5) . . ?
C1 N1 C5 116.4(6) . . ?
C5 N1 Cu1 121.5(5) . . ?
C6 N2 N3 114.8(7) . . ?
N2 N3 H3 119.0 . . ?
C7 N3 N2 122.0(7) . . ?
C7 N3 H3 119.0 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(7) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(7) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 118.0(7) . . ?
C2 C3 C6 121.0(7) . . ?
C4 C3 C6 121.0(7) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(7) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 124.1(7) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N2 C6 C3 120.7(7) . . ?
N2 C6 H6 119.7 . . ?
C3 C6 H6 119.7 . . ?
O1 C7 N3 117.8(8) . . ?
O1 C7 C8 121.9(7) . . ?
N3 C7 C8 120.3(7) . . ?
C7 C8 S1 128.8(6) . . ?
C7 C8 C9 118.9(7) . . ?
C9 C8 S1 112.3(6) . . ?
C8 C9 H9 127.3 . . ?
C10 C9 C8 105.4(8) . . ?
C10 C9 H9 127.3 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.3(9) . . ?
C11 C10 H10 120.9 . . ?
S1 C11 H11 124.0 . . ?
C10 C11 S1 111.9(7) . . ?
C10 C11 H11 124.0 . . ?
C13 C12 P1 118.5(5) . . ?
C17 C12 P1 122.9(5) . . ?
C17 C12 C13 118.4(7) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.5(7) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(7) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.1(7) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(7) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 120.3(7) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 P1 123.7(6) . . ?
C23 C18 P1 117.3(5) . . ?
C23 C18 C19 119.1(7) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(8) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(8) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(8) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(8) . . ?
C23 C22 H22 120.5 . . ?
C18 C23 H23 119.2 . . ?
C22 C23 C18 121.5(7) . . ?
C22 C23 H23 119.2 . . ?
C25 C24 P1 122.6(5) . . ?
C29 C24 P1 118.2(6) . . ?
C29 C24 C25 119.2(7) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(7) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(8) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(7) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(8) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 120.7(8) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
N4 C30 C31 178.5(14) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C12 C13 -45.8(6) . . . . ?
Cu1 P1 C12 C17 129.4(6) . . . . ?
Cu1 P1 C18 C19 128.5(6) . . . . ?
Cu1 P1 C18 C23 -52.6(6) . . . . ?
Cu1 P1 C24 C25 147.4(5) . . . . ?
Cu1 P1 C24 C29 -32.7(7) . . . . ?
Cu1 N1 C1 C2 179.7(6) . . . . ?
Cu1 N1 C5 C4 -177.7(6) . . . . ?
S1 C8 C9 C10 0.2(9) . . . . ?
P1 C12 C13 C14 175.1(6) . . . . ?
P1 C12 C17 C16 -173.8(6) . . . . ?
P1 C18 C19 C20 179.9(6) . . . . ?
P1 C18 C23 C22 -178.9(6) . . . . ?
P1 C24 C25 C26 179.0(6) . . . . ?
P1 C24 C29 C28 -179.3(6) . . . . ?
O1 C7 C8 S1 -173.1(7) . . . . ?
O1 C7 C8 C9 8.0(12) . . . . ?
N1 C1 C2 C3 -1.1(13) . . . . ?
N2 N3 C7 O1 178.3(7) . . . . ?
N2 N3 C7 C8 -3.7(12) . . . . ?
N3 N2 C6 C3 179.4(7) . . . . ?
N3 C7 C8 S1 9.0(12) . . . . ?
N3 C7 C8 C9 -170.0(7) . . . . ?
C1 N1 C5 C4 2.2(12) . . . . ?
C1 C2 C3 C4 0.7(12) . . . . ?
C1 C2 C3 C6 -178.0(8) . . . . ?
C2 C3 C4 C5 1.0(12) . . . . ?
C2 C3 C6 N2 163.5(8) . . . . ?
C3 C4 C5 N1 -2.6(13) . . . . ?
C4 C3 C6 N2 -15.2(12) . . . . ?
C5 N1 C1 C2 -0.3(12) . . . . ?
C6 N2 N3 C7 170.6(7) . . . . ?
C6 C3 C4 C5 179.7(7) . . . . ?
C7 C8 C9 C10 179.4(7) . . . . ?
C8 S1 C11 C10 -0.1(8) . . . . ?
C8 C9 C10 C11 -0.3(12) . . . . ?
C9 C10 C11 S1 0.3(12) . . . . ?
C11 S1 C8 C7 -179.1(8) . . . . ?
C11 S1 C8 C9 -0.1(7) . . . . ?
C12 P1 C18 C19 2.5(7) . . . . ?
C12 P1 C18 C23 -178.6(5) . . . . ?
C12 P1 C24 C25 -89.2(7) . . . . ?
C12 P1 C24 C29 90.6(6) . . . . ?
C12 C13 C14 C15 -0.9(12) . . . . ?
C13 C12 C17 C16 1.3(11) . . . . ?
C13 C14 C15 C16 1.2(12) . . . . ?
C14 C15 C16 C17 -0.2(13) . . . . ?
C15 C16 C17 C12 -1.1(13) . . . . ?
C17 C12 C13 C14 -0.3(11) . . . . ?
C18 P1 C12 C13 81.9(6) . . . . ?
C18 P1 C12 C17 -102.9(6) . . . . ?
C18 P1 C24 C25 21.1(7) . . . . ?
C18 P1 C24 C29 -159.1(6) . . . . ?
C18 C19 C20 C21 -1.4(13) . . . . ?
C19 C18 C23 C22 0.0(11) . . . . ?
C19 C20 C21 C22 0.8(13) . . . . ?
C20 C21 C22 C23 0.2(12) . . . . ?
C21 C22 C23 C18 -0.6(12) . . . . ?
C23 C18 C19 C20 1.0(11) . . . . ?
C24 P1 C12 C13 -170.6(6) . . . . ?
C24 P1 C12 C17 4.6(7) . . . . ?
C24 P1 C18 C19 -105.6(6) . . . . ?
C24 P1 C18 C23 73.3(6) . . . . ?
C24 C25 C26 C27 1.0(13) . . . . ?
C25 C24 C29 C28 0.6(12) . . . . ?
C25 C26 C27 C28 -0.8(14) . . . . ?
C26 C27 C28 C29 0.6(14) . . . . ?
C27 C28 C29 C24 -0.5(13) . . . . ?
C29 C24 C25 C26 -0.8(12) . . . . ?

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