# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_PCN-41(NMP)
_database_code_depnum_ccdc_archive 'CCDC 1541833'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H43 Cu2 I2 N5 O2 S3'
_chemical_formula_sum            'C37 H43 Cu2 I2 N5 O2 S3'
_chemical_formula_weight         1066.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.102(3)
_cell_length_b                   14.511(4)
_cell_length_c                   17.160(5)
_cell_angle_alpha                66.114(3)
_cell_angle_beta                 88.537(4)
_cell_angle_gamma                80.515(4)
_cell_volume                     2042.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7210
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.12

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    2.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5469
_exptl_absorpt_correction_T_max  0.5964
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11836
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.12
_reflns_number_total             7210
_reflns_number_gt                5681
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0481P)²+3.6852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7210
_refine_ls_number_parameters     465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.61632(4) 0.92932(3) 0.61438(2) 0.02049(11) Uani 1 1 d . . .
I2 I -0.28345(4) 1.13173(3) 0.60566(2) 0.02139(11) Uani 1 1 d . . .
Cu2 Cu -0.36988(7) 0.99896(5) 0.55927(5) 0.02378(17) Uani 1 1 d . . .
Cu1 Cu -0.51900(7) 1.05396(5) 0.67415(4) 0.02243(17) Uani 1 1 d . . .
S2 S 0.16733(15) 0.61394(10) 0.61065(9) 0.0229(3) Uani 1 1 d . . .
S3 S 0.94207(15) 0.43524(11) 0.63195(11) 0.0307(4) Uani 1 1 d . . .
S1 S 0.4235(2) 0.23021(15) 0.91194(10) 0.0477(5) Uani 1 1 d . . .
O2 O 0.1195(10) 0.8531(8) 0.0045(5) 0.167(5) Uani 1 1 d . . .
C3 C 0.3205(7) 0.5106(5) 0.8181(4) 0.0408(17) Uani 1 1 d . . .
H3A H 0.2938 0.4492 0.8608 0.061 Uiso 1 1 calc R . .
H3B H 0.2339 0.5517 0.7828 0.061 Uiso 1 1 calc R . .
H3C H 0.3590 0.5484 0.8454 0.061 Uiso 1 1 calc R . .
N2 N -0.2049(5) 0.8754(3) 0.5877(3) 0.0207(10) Uani 1 1 d . . .
C8 C 0.5423(7) 0.3260(5) 0.8935(4) 0.0324(15) Uani 1 1 d . . .
H8A H 0.5062 0.3682 0.9239 0.039 Uiso 1 1 calc R . .
H8B H 0.6433 0.2925 0.9147 0.039 Uiso 1 1 calc R . .
N1 N 0.4811(5) 0.0379(3) 1.1983(3) 0.0268(11) Uani 1 1 d . . .
C11 C 1.0833(6) 0.3349(4) 0.6365(3) 0.0207(12) Uani 1 1 d . . .
N3 N 1.3153(5) 0.1760(3) 0.6517(3) 0.0199(10) Uani 1 1 d . . .
C16 C -0.1211(6) 0.7053(4) 0.6001(4) 0.0267(13) Uani 1 1 d . . .
H16 H -0.1452 0.6441 0.6031 0.032 Uiso 1 1 calc R . .
C17 C 0.6508(5) 0.4290(4) 0.6631(3) 0.0175(11) Uani 1 1 d . . .
C20 C 0.6431(6) 0.3630(4) 0.7480(4) 0.0229(12) Uani 1 1 d . . .
N4 N 0.1548(12) 0.5136(7) 0.1134(6) 0.105(3) Uani 1 1 d . . .
C23 C 0.3359(5) 0.6468(4) 0.6414(4) 0.0205(12) Uani 1 1 d . . .
H23A H 0.3749 0.6969 0.5921 0.025 Uiso 1 1 calc R . .
H23B H 0.3145 0.6750 0.6838 0.025 Uiso 1 1 calc R . .
O1 O 0.2744(10) 0.5932(6) -0.0110(5) 0.118(3) Uani 1 1 d . . .
C28 C 0.5332(8) 0.1817(5) 1.0757(4) 0.0397(16) Uani 1 1 d . . .
H28 H 0.5806 0.2385 1.0535 0.048 Uiso 1 1 calc R . .
C29 C 0.5534(5) 0.5233(4) 0.6270(3) 0.0169(11) Uani 1 1 d . . .
C31 C 0.4483(7) 0.1584(5) 1.0230(4) 0.0324(15) Uani 1 1 d . . .
C34 C 1.2221(6) 0.3283(4) 0.6722(4) 0.0239(13) Uani 1 1 d . . .
H34 H 1.2394 0.3768 0.6918 0.029 Uiso 1 1 calc R . .
C35 C 0.4380(6) 0.4831(4) 0.7639(4) 0.0262(13) Uani 1 1 d . . .
C38 C 0.5411(6) 0.3917(4) 0.7993(3) 0.0244(13) Uani 1 1 d . . .
C39 C -0.2306(6) 0.7854(4) 0.5927(4) 0.0242(13) Uani 1 1 d . . .
H39 H -0.3292 0.7766 0.5911 0.029 Uiso 1 1 calc R . .
C42 C 1.3325(6) 0.2495(4) 0.6779(3) 0.0232(12) Uani 1 1 d . . .
H42 H 1.4251 0.2464 0.7014 0.028 Uiso 1 1 calc R . .
C43 C 0.4467(5) 0.5488(4) 0.6777(3) 0.0161(11) Uani 1 1 d . . .
C46 C 0.7692(6) 0.3985(4) 0.6110(4) 0.0251(13) Uani 1 1 d . . .
H46A H 0.7399 0.4330 0.5508 0.030 Uiso 1 1 calc R . .
H46B H 0.7833 0.3253 0.6270 0.030 Uiso 1 1 calc R . .
C48 C 0.4037(9) 0.0159(6) 1.1465(4) 0.0483(19) Uani 1 1 d . . .
H48 H 0.3591 -0.0420 1.1700 0.058 Uiso 1 1 calc R . .
C50 C 0.7496(7) 0.2620(4) 0.7849(4) 0.0360(15) Uani 1 1 d . . .
H50A H 0.7459 0.2259 0.7491 0.054 Uiso 1 1 calc R . .
H50B H 0.7212 0.2216 0.8412 0.054 Uiso 1 1 calc R . .
H50C H 0.8492 0.2746 0.7878 0.054 Uiso 1 1 calc R . .
C51 C 0.5655(6) 0.5965(4) 0.5350(3) 0.0248(13) Uani 1 1 d . . .
H51A H 0.6687 0.5952 0.5216 0.037 Uiso 1 1 calc R . .
H51B H 0.5209 0.6645 0.5274 0.037 Uiso 1 1 calc R . .
H51C H 0.5146 0.5760 0.4979 0.037 Uiso 1 1 calc R . .
C54 C -0.0618(6) 0.8854(4) 0.5898(4) 0.0249(13) Uani 1 1 d . . .
H54 H -0.0408 0.9476 0.5861 0.030 Uiso 1 1 calc R . .
C56 C 0.0276(6) 0.7169(4) 0.6029(3) 0.0187(12) Uani 1 1 d . . .
C58 C 0.3843(9) 0.0725(6) 1.0602(4) 0.057(2) Uani 1 1 d . . .
H58 H 0.3279 0.0527 1.0271 0.068 Uiso 1 1 calc R . .
C59 C 0.0561(6) 0.8093(4) 0.5970(4) 0.0222(12) Uani 1 1 d . . .
H59 H 0.1537 0.8204 0.5978 0.027 Uiso 1 1 calc R . .
C62 C 1.1821(6) 0.1856(4) 0.6156(4) 0.0252(13) Uani 1 1 d . . .
H62 H 1.1675 0.1366 0.5960 0.030 Uiso 1 1 calc R . .
C64 C 1.0657(6) 0.2630(4) 0.6056(3) 0.0224(12) Uani 1 1 d . . .
H64 H 0.9762 0.2670 0.5785 0.027 Uiso 1 1 calc R . .
C66 C 0.2585(15) 0.5114(9) 0.0523(6) 0.092(4) Uani 1 1 d . . .
C68 C 0.0839(11) 0.8852(9) -0.0658(6) 0.093(4) Uani 1 1 d . . .
C70 C 0.5469(8) 0.1203(5) 1.1613(4) 0.0379(16) Uani 1 1 d . . .
H70 H 0.6054 0.1369 1.1958 0.045 Uiso 1 1 calc R . .
N5 N 0.0840(11) 0.9710(12) -0.1345(6) 0.140(6) Uani 1 1 d . . .
C9 C 0.3385(16) 0.4129(9) 0.0739(9) 0.126(5) Uani 1 1 d . . .
H9A H 0.4445 0.4139 0.0676 0.151 Uiso 1 1 calc R . .
H9B H 0.3048 0.3815 0.0388 0.151 Uiso 1 1 calc R . .
C10 C 0.0498(13) 0.6000(9) 0.1098(7) 0.111(4) Uani 1 1 d . . .
H10A H 0.0930 0.6609 0.0831 0.166 Uiso 1 1 calc R . .
H10B H 0.0237 0.5916 0.1665 0.166 Uiso 1 1 calc R . .
H10C H -0.0381 0.6059 0.0772 0.166 Uiso 1 1 calc R . .
C12 C 0.1364(15) 1.0514(12) -0.1206(10) 0.147(7) Uani 1 1 d . . .
H12A H 0.0562 1.1080 -0.1327 0.220 Uiso 1 1 calc R . .
H12B H 0.2163 1.0734 -0.1575 0.220 Uiso 1 1 calc R . .
H12C H 0.1717 1.0267 -0.0622 0.220 Uiso 1 1 calc R . .
C13 C -0.0069(17) 0.8756(12) -0.1925(9) 0.140(6) Uani 1 1 d . . .
H13A H -0.1106 0.8831 -0.2092 0.168 Uiso 1 1 calc R . .
H13B H 0.0550 0.8428 -0.2240 0.168 Uiso 1 1 calc R . .
C15 C 0.0392(15) 0.9897(10) -0.2103(7) 0.121(5) Uani 1 1 d . . .
H15 H 0.0338 1.0487 -0.2602 0.146 Uiso 1 1 calc R . .
C2 C 0.1563(18) 0.4201(10) 0.1767(8) 0.168(8) Uani 1 1 d . . .
H2 H 0.0838 0.3994 0.2163 0.201 Uiso 1 1 calc R . .
C4 C 0.3030(18) 0.3552(10) 0.1696(8) 0.134(5) Uani 1 1 d . . .
H4A H 0.2903 0.2856 0.1821 0.161 Uiso 1 1 calc R . .
H4B H 0.3810 0.3540 0.2077 0.161 Uiso 1 1 calc R . .
C19 C 0.0178(17) 0.8202(15) -0.1064(10) 0.169(7) Uani 1 1 d . . .
H19A H 0.0871 0.7575 -0.0957 0.203 Uiso 1 1 calc R . .
H19B H -0.0751 0.8022 -0.0805 0.203 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 Cu2 2.6101(10) . ?
I1 Cu1 2.6806(9) . ?
I1 Cu2 2.7281(11) 2_476 ?
I2 Cu2 2.5958(9) . ?
I2 Cu1 2.6166(9) . ?
Cu2 N2 2.038(4) . ?
Cu2 Cu1 2.6733(11) . ?
Cu2 I1 2.7281(11) 2_476 ?
Cu1 N3 2.038(4) 1_365 ?
Cu1 N1 2.052(5) 2_567 ?
S2 C56 1.758(5) . ?
S2 C23 1.829(5) . ?
S3 C11 1.754(5) . ?
S3 C46 1.830(6) . ?
S1 C31 1.762(6) . ?
S1 C8 1.823(6) . ?
O2 C68 1.138(11) . ?
C3 C35 1.510(8) . ?
N2 C39 1.332(7) . ?
N2 C54 1.337(7) . ?
C8 C38 1.508(7) . ?
N1 C48 1.313(8) . ?
N1 C70 1.339(7) . ?
N1 Cu1 2.052(5) 2_567 ?
C11 C64 1.379(8) . ?
C11 C34 1.391(7) . ?
N3 C62 1.337(7) . ?
N3 C42 1.347(7) . ?
N3 Cu1 2.038(4) 1_745 ?
C16 C39 1.366(7) . ?
C16 C56 1.395(7) . ?
C17 C20 1.390(7) . ?
C17 C29 1.408(7) . ?
C17 C46 1.507(7) . ?
C20 C38 1.392(8) . ?
C20 C50 1.516(7) . ?
N4 C2 1.350(12) . ?
N4 C66 1.399(13) . ?
N4 C10 1.427(13) . ?
C23 C43 1.506(7) . ?
O1 C66 1.271(11) . ?
C28 C70 1.371(8) . ?
C28 C31 1.379(9) . ?
C29 C43 1.392(7) . ?
C29 C51 1.518(7) . ?
C31 C58 1.370(9) . ?
C34 C42 1.365(7) . ?
C35 C43 1.406(7) . ?
C35 C38 1.406(8) . ?
C48 C58 1.371(9) . ?
C54 C59 1.376(7) . ?
C56 C59 1.371(7) . ?
C62 C64 1.369(7) . ?
C66 C9 1.397(15) . ?
C68 N5 1.323(15) . ?
C68 C19 1.57(2) . ?
N5 C15 1.278(14) . ?
N5 C12 1.436(17) . ?
C9 C4 1.566(16) . ?
C13 C19 1.369(18) . ?
C13 C15 1.680(18) . ?
C2 C4 1.535(17) . ?

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
Cu2 I1 Cu1 60.68(2) . . ?
Cu2 I1 Cu2 72.29(3) . 2_476 ?
Cu1 I1 Cu2 114.15(3) . 2_476 ?
Cu2 I2 Cu1 61.71(2) . . ?
N2 Cu2 I2 109.87(13) . . ?
N2 Cu2 I1 107.06(13) . . ?
I2 Cu2 I1 120.29(3) . . ?
N2 Cu2 Cu1 125.00(13) . . ?
I2 Cu2 Cu1 59.53(3) . . ?
I1 Cu2 Cu1 60.96(2) . . ?
N2 Cu2 I1 99.96(13) . 2_476 ?
I2 Cu2 I1 110.00(3) . 2_476 ?
I1 Cu2 I1 107.71(3) . 2_476 ?
Cu1 Cu2 I1 135.01(3) . 2_476 ?
N3 Cu1 N1 112.54(18) 1_365 2_567 ?
N3 Cu1 I2 105.56(13) 1_365 . ?
N1 Cu1 I2 111.86(14) 2_567 . ?
N3 Cu1 Cu2 127.69(13) 1_365 . ?
N1 Cu1 Cu2 119.61(14) 2_567 . ?
I2 Cu1 Cu2 58.76(2) . . ?
N3 Cu1 I1 107.96(13) 1_365 . ?
N1 Cu1 I1 102.13(14) 2_567 . ?
I2 Cu1 I1 116.93(3) . . ?
Cu2 Cu1 I1 58.35(3) . . ?
C56 S2 C23 103.7(3) . . ?
C11 S3 C46 105.0(3) . . ?
C31 S1 C8 102.3(3) . . ?
C39 N2 C54 116.3(4) . . ?
C39 N2 Cu2 122.5(3) . . ?
C54 N2 Cu2 120.5(4) . . ?
C38 C8 S1 109.5(4) . . ?
C48 N1 C70 115.6(5) . . ?
C48 N1 Cu1 123.3(4) . 2_567 ?
C70 N1 Cu1 120.9(4) . 2_567 ?
C64 C11 C34 118.0(5) . . ?
C64 C11 S3 124.0(4) . . ?
C34 C11 S3 118.0(4) . . ?
C62 N3 C42 116.0(4) . . ?
C62 N3 Cu1 123.3(4) . 1_745 ?
C42 N3 Cu1 120.6(3) . 1_745 ?
C39 C16 C56 118.9(5) . . ?
C20 C17 C29 121.1(5) . . ?
C20 C17 C46 118.3(5) . . ?
C29 C17 C46 120.6(5) . . ?
C17 C20 C38 119.7(5) . . ?
C17 C20 C50 119.8(5) . . ?
C38 C20 C50 120.5(5) . . ?
C2 N4 C66 112.0(10) . . ?
C2 N4 C10 121.5(10) . . ?
C66 N4 C10 126.4(10) . . ?
C43 C23 S2 106.3(4) . . ?
C70 C28 C31 119.3(6) . . ?
C43 C29 C17 118.7(5) . . ?
C43 C29 C51 120.5(4) . . ?
C17 C29 C51 120.9(5) . . ?
C58 C31 C28 116.9(6) . . ?
C58 C31 S1 119.3(5) . . ?
C28 C31 S1 123.7(5) . . ?
C42 C34 C11 118.9(5) . . ?
C43 C35 C38 119.2(5) . . ?
C43 C35 C3 120.6(5) . . ?
C38 C35 C3 120.2(5) . . ?
C20 C38 C35 120.3(5) . . ?
C20 C38 C8 120.2(5) . . ?
C35 C38 C8 119.5(5) . . ?
N2 C39 C16 124.0(5) . . ?
N3 C42 C34 123.9(5) . . ?
C29 C43 C35 120.9(5) . . ?
C29 C43 C23 120.8(5) . . ?
C35 C43 C23 118.2(5) . . ?
C17 C46 S3 107.7(4) . . ?
N1 C48 C58 124.5(6) . . ?
N2 C54 C59 123.9(5) . . ?
C59 C56 C16 117.9(5) . . ?
C59 C56 S2 123.7(4) . . ?
C16 C56 S2 118.4(4) . . ?
C31 C58 C48 119.7(6) . . ?
C56 C59 C54 119.0(5) . . ?
N3 C62 C64 124.2(5) . . ?
C62 C64 C11 118.9(5) . . ?
O1 C66 C9 128.2(12) . . ?
O1 C66 N4 120.4(11) . . ?
C9 C66 N4 111.3(10) . . ?
O2 C68 N5 137.8(16) . . ?
O2 C68 C19 122.2(14) . . ?
N5 C68 C19 100.0(11) . . ?
N1 C70 C28 124.0(6) . . ?
C15 N5 C68 126.8(16) . . ?
C15 N5 C12 117.6(14) . . ?
C68 N5 C12 115.5(13) . . ?
C66 C9 C4 103.1(11) . . ?
C19 C13 C15 104.6(14) . . ?
N5 C15 C13 98.9(11) . . ?
N4 C2 C4 105.4(10) . . ?
C2 C4 C9 102.1(11) . . ?
C13 C19 C68 109.6(16) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.12
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.132
####################################################################### 
# 
# 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_PCN-41(PhCHO)
_database_code_depnum_ccdc_archive 'CCDC 1541835'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H27 Cu2 I2 N3 O S3'
_chemical_formula_sum            'C34 H27 Cu2 I2 N3 O S3'
_chemical_formula_weight         970.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.9646 0.5888 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0492 0.0322 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4203(6)
_cell_length_b                   14.3226(9)
_cell_length_c                   17.3309(12)
_cell_angle_alpha                65.977(3)
_cell_angle_beta                 77.856(3)
_cell_angle_gamma                79.467(3)
_cell_volume                     2075.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6941
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      67.07

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    14.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2186
_exptl_absorpt_correction_T_max  0.2186
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32396
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         67.08
_reflns_number_total             6941
_reflns_number_gt                5708
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1687P)²+22.8779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6941
_refine_ls_number_parameters     399
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.2592
_refine_ls_wR_factor_gt          0.2128
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 1.58440(7) -0.02212(5) 0.11588(4) 0.0276(2) Uani 1 1 d . . .
I1 I 0.72050(7) 0.23226(5) 0.88168(4) 0.0305(3) Uani 1 1 d . . .
Cu1 Cu 0.49677(17) 0.20870(12) 0.82905(10) 0.0322(4) Uani 1 1 d . . .
Cu2 Cu 1.36738(16) -0.04931(11) 0.05612(10) 0.0289(4) Uani 1 1 d . . .
S3 S 0.8190(3) 0.2954(2) 0.09365(19) 0.0329(6) Uani 1 1 d . . .
S2 S 0.0511(3) 0.4407(2) 0.1479(2) 0.0445(8) Uani 1 1 d . . .
S1 S 0.5388(6) 0.3765(4) 0.4093(2) 0.0767(14) Uani 1 1 d . . .
N3 N 1.1944(9) 0.0522(6) 0.0748(6) 0.0271(19) Uani 1 1 d . . .
N2 N -0.3247(10) 0.6895(7) 0.1495(6) 0.030(2) Uani 1 1 d . . .
C18 C 0.3349(11) 0.4173(7) 0.1692(7) 0.027(2) Uani 1 1 d . . .
C23 C 0.9372(12) 0.1074(8) 0.0842(7) 0.030(2) Uani 1 1 d . . .
H23 H 0.8413 0.0930 0.0869 0.037 Uiso 1 1 calc R . .
C17 C 0.4345(11) 0.3606(7) 0.1287(6) 0.025(2) Uani 1 1 d . . .
N1 N 0.5222(13) 0.2546(8) 0.6981(7) 0.047(3) Uani 1 1 d . . .
C16 C 0.5416(11) 0.2892(8) 0.1737(7) 0.028(2) Uani 1 1 d . . .
C3 C -0.0888(11) 0.5417(8) 0.1451(7) 0.026(2) Uani 1 1 d . . .
C22 C 1.0583(12) 0.0358(8) 0.0788(7) 0.031(2) Uani 1 1 d . . .
H22 H 1.0422 -0.0274 0.0779 0.037 Uiso 1 1 calc R . .
C12 C 0.2215(11) 0.4988(8) 0.1255(8) 0.033(3) Uani 1 1 d . . .
H12A H 0.2550 0.5279 0.0631 0.039 Uiso 1 1 calc R . .
H12B H 0.2048 0.5550 0.1467 0.039 Uiso 1 1 calc R . .
C10 C 0.6537(11) 0.2293(9) 0.1293(8) 0.033(3) Uani 1 1 d . . .
H10A H 0.6176 0.2287 0.0798 0.040 Uiso 1 1 calc R . .
H10B H 0.6741 0.1574 0.1692 0.040 Uiso 1 1 calc R . .
C13 C 0.3368(12) 0.4017(8) 0.2550(7) 0.033(2) Uani 1 1 d . . .
C11 C 0.4244(13) 0.3780(9) 0.0374(7) 0.034(2) Uani 1 1 d . . .
H11A H 0.3960 0.3161 0.0363 0.051 Uiso 1 1 calc R . .
H11B H 0.5196 0.3929 0.0018 0.051 Uiso 1 1 calc R . .
H11C H 0.3511 0.4363 0.0153 0.051 Uiso 1 1 calc R . .
C14 C 0.4361(14) 0.3242(9) 0.2992(8) 0.040(3) Uani 1 1 d . . .
C21 C 1.2148(12) 0.1427(9) 0.0754(9) 0.040(3) Uani 1 1 d . . .
H21 H 1.3115 0.1559 0.0724 0.048 Uiso 1 1 calc R . .
C19 C 0.9603(11) 0.1992(8) 0.0854(7) 0.027(2) Uani 1 1 d . . .
C15 C 0.5445(12) 0.2714(8) 0.2569(8) 0.034(3) Uani 1 1 d . . .
C20 C 1.1013(13) 0.2167(9) 0.0803(9) 0.041(3) Uani 1 1 d . . .
H20 H 1.1204 0.2796 0.0802 0.049 Uiso 1 1 calc R . .
C4 C -0.2324(12) 0.5169(9) 0.1656(8) 0.035(3) Uani 1 1 d . . .
H4 H -0.2522 0.4489 0.1787 0.042 Uiso 1 1 calc R . .
C2 C -0.0650(13) 0.6400(8) 0.1270(8) 0.035(3) Uani 1 1 d . . .
H2 H 0.0315 0.6592 0.1117 0.042 Uiso 1 1 calc R . .
C5 C -0.3437(12) 0.5927(9) 0.1665(7) 0.031(2) Uani 1 1 d . . .
H5 H -0.4410 0.5753 0.1801 0.037 Uiso 1 1 calc R . .
C1 C -0.1855(13) 0.7119(9) 0.1314(8) 0.043(3) Uani 1 1 d . . .
H1 H -0.1685 0.7796 0.1211 0.051 Uiso 1 1 calc R . .
C24 C 0.595(2) 0.3277(14) 0.6457(8) 0.075(6) Uani 1 1 d . . .
H24 H 0.6535 0.3554 0.6682 0.090 Uiso 1 1 calc R . .
C26 C 0.5274(18) 0.3269(11) 0.5213(8) 0.057(4) Uani 1 1 d . . .
C9 C 0.6597(16) 0.1904(11) 0.3057(9) 0.055(4) Uani 1 1 d . . .
H9A H 0.6266 0.1220 0.3274 0.082 Uiso 1 1 calc R . .
H9B H 0.6735 0.2057 0.3537 0.082 Uiso 1 1 calc R . .
H9C H 0.7525 0.1920 0.2671 0.082 Uiso 1 1 calc R . .
C8 C 0.4312(18) 0.2939(11) 0.3937(8) 0.055(4) Uani 1 1 d . . .
H8A H 0.4714 0.2211 0.4200 0.065 Uiso 1 1 calc R . .
H8B H 0.3289 0.3017 0.4214 0.065 Uiso 1 1 calc R . .
C27 C 0.447(2) 0.2480(12) 0.5761(10) 0.065(4) Uani 1 1 d . . .
H27 H 0.3931 0.2165 0.5547 0.078 Uiso 1 1 calc R . .
C7 C 0.2266(18) 0.4629(11) 0.2994(10) 0.057(4) Uani 1 1 d . . .
H7A H 0.2467 0.5349 0.2741 0.086 Uiso 1 1 calc R . .
H7B H 0.2345 0.4343 0.3604 0.086 Uiso 1 1 calc R . .
H7C H 0.1278 0.4588 0.2923 0.086 Uiso 1 1 calc R . .
C25 C 0.596(3) 0.3702(16) 0.5567(10) 0.097(8) Uani 1 1 d . . .
H25 H 0.6449 0.4293 0.5218 0.116 Uiso 1 1 calc R . .
C28 C 0.447(2) 0.2151(13) 0.6635(9) 0.067(5) Uani 1 1 d . . .
H28 H 0.3890 0.1615 0.7009 0.080 Uiso 1 1 calc R . .
C33 C 1.203(4) 0.151(3) 0.300(3) 0.044(3) Uiso 0.25 1 d PD . .
C34 C 1.298(5) 0.072(3) 0.284(3) 0.044(3) Uiso 0.25 1 d PD . .
C30 C 1.053(3) -0.1207(19) 0.3098(15) 0.044(3) Uiso 0.50 1 d PD . .
C35 C 1.239(4) -0.014(4) 0.287(3) 0.044(3) Uiso 0.25 1 d PD . .
C32 C 1.052(4) 0.145(3) 0.319(3) 0.044(3) Uiso 0.25 1 d PD . .
C31 C 0.995(5) 0.056(3) 0.330(3) 0.044(3) Uiso 0.25 1 d PD . .
O1 O 0.860(2) 0.5223(18) 0.3856(14) 0.122(4) Uiso 0.50 1 d PD . .
C47 C 0.860(2) 0.5223(18) 0.3856(14) 0.122(4) Uiso 0.50 1 d P . .
C37 C 0.983(3) 0.5490(17) 0.4750(16) 0.122(4) Uiso 1 1 d D . .
C36 C 0.907(3) 0.588(2) 0.4038(17) 0.122(4) Uiso 1 1 d D . .
C38 C 1.031(6) 0.619(3) 0.497(3) 0.122(4) Uiso 0.50 1 d PD . .
O2 O 0.937(2) -0.1211(15) 0.3063(12) 0.044(3) Uiso 0.25 1 d PD . .
C46 C 0.937(2) -0.1211(15) 0.3063(12) 0.044(3) Uiso 0.25 1 d P . .
C45 C 1.088(4) -0.022(3) 0.310(3) 0.044(3) Uiso 0.25 1 d PD . .
C39 C 0.894(6) 0.427(2) 0.424(3) 0.122(4) Uiso 0.50 1 d PD . .
O6 O 0.622(4) -0.038(4) 0.491(4) 0.044(3) Uiso 0.13 1 d PD . .
O8 O 0.788(4) -0.060(4) 0.559(2) 0.044(3) Uiso 0.13 1 d PD . .
C43 C 0.867(3) -0.0762(18) 0.4283(14) 0.044(3) Uiso 0.25 1 d PD . .
C42 C 1.015(3) -0.092(2) 0.4363(15) 0.044(3) Uiso 0.25 1 d PD . .
C41 C 1.117(2) -0.116(3) 0.3739(17) 0.044(3) Uiso 0.25 1 d PD . .
C44 C 0.755(3) -0.040(3) 0.488(2) 0.044(3) Uiso 0.25 1 d PD . .
C40 C 0.828(2) -0.082(3) 0.357(2) 0.044(3) Uiso 0.25 1 d PD . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
I2 Cu2 2.6296(16) . ?
I2 Cu1 2.6458(17) 2_756 ?
I2 Cu2 2.6937(18) 2_855 ?
I1 Cu1 2.5899(17) . ?
I1 Cu2 2.6137(16) 2_756 ?
Cu1 N2 2.053(9) 2_566 ?
Cu1 N1 2.063(10) . ?
Cu1 I2 2.6458(17) 2_756 ?
Cu1 Cu2 2.667(2) 2_756 ?
Cu2 N3 2.041(9) . ?
Cu2 I1 2.6137(16) 2_756 ?
Cu2 Cu1 2.667(2) 2_756 ?
Cu2 I2 2.6937(17) 2_855 ?
Cu2 Cu2 3.005(3) 2_855 ?
S3 C19 1.761(10) . ?
S3 C10 1.833(10) . ?
S2 C3 1.762(10) . ?
S2 C12 1.839(10) . ?
S1 C26 1.761(13) . ?
S1 C8 1.820(15) . ?
N3 C22 1.329(14) . ?
N3 C21 1.350(15) . ?
N2 C5 1.333(14) . ?
N2 C1 1.349(15) . ?
N2 Cu1 2.053(9) 2_566 ?
C18 C17 1.394(15) . ?
C18 C13 1.414(16) . ?
C18 C12 1.497(14) . ?
C23 C19 1.381(15) . ?
C23 C22 1.403(16) . ?
C23 H23 0.9500 . ?
C17 C16 1.406(15) . ?
C17 C11 1.519(14) . ?
N1 C24 1.275(18) . ?
N1 C28 1.337(18) . ?
C16 C15 1.364(16) . ?
C16 C10 1.520(15) . ?
C3 C2 1.363(15) . ?
C3 C4 1.397(16) . ?
C22 H22 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C13 C14 1.386(17) . ?
C13 C7 1.521(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 C15 1.416(17) . ?
C14 C8 1.507(17) . ?
C21 C20 1.376(17) . ?
C21 H21 0.9500 . ?
C19 C20 1.375(16) . ?
C15 C9 1.538(16) . ?
C20 H20 0.9500 . ?
C4 C5 1.368(16) . ?
C4 H4 0.9500 . ?
C2 C1 1.399(17) . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C1 H1 0.9500 . ?
C24 C25 1.41(2) . ?
C24 H24 0.9500 . ?
C26 C25 1.34(2) . ?
C26 C27 1.37(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C27 C28 1.39(2) . ?
C27 H27 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C25 H25 0.9500 . ?
C28 H28 0.9500 . ?
C33 C32 1.398(5) . ?
C33 C34 1.399(5) . ?
C34 C35 1.42(7) . ?
C30 O2 1.11(3) . ?
C30 C41 1.401(5) . ?
C30 C45 1.52(5) . ?
C35 C45 1.401(5) . ?
C35 C41 1.95(5) . ?
C32 C31 1.400(5) . ?
C31 C45 1.400(5) . ?
O1 C39 1.268(19) . ?
O1 C36 1.28(3) . ?
C37 C37 1.34(4) 2_766 ?
C37 C38 1.378(18) . ?
C37 C36 1.420(17) . ?
C38 C39 1.52(6) 2_766 ?
O2 C40 1.397(5) . ?
C45 C42 2.03(5) . ?
C39 C38 1.52(6) 2_766 ?
O6 C44 1.23(2) . ?
O8 C44 1.23(2) . ?
C43 C42 1.396(5) . ?
C43 C40 1.398(5) . ?
C43 C44 1.499(5) . ?
C42 C41 1.398(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I2 Cu1 60.74(5) . 2_756 ?
Cu2 I2 Cu2 68.73(6) . 2_855 ?
Cu1 I2 Cu2 106.97(5) 2_756 2_855 ?
Cu1 I1 Cu2 61.67(5) . 2_756 ?
N2 Cu1 N1 101.7(4) 2_566 . ?
N2 Cu1 I1 108.4(3) 2_566 . ?
N1 Cu1 I1 113.2(3) . . ?
N2 Cu1 I2 110.9(3) 2_566 2_756 ?
N1 Cu1 I2 102.4(3) . 2_756 ?
I1 Cu1 I2 118.83(6) . 2_756 ?
N2 Cu1 Cu2 128.2(3) 2_566 2_756 ?
N1 Cu1 Cu2 129.8(3) . 2_756 ?
I1 Cu1 Cu2 59.60(5) . 2_756 ?
I2 Cu1 Cu2 59.33(5) 2_756 2_756 ?
N3 Cu2 I1 108.4(2) . 2_756 ?
N3 Cu2 I2 106.8(3) . . ?
I1 Cu2 I2 118.55(6) 2_756 . ?
N3 Cu2 Cu1 129.4(3) . 2_756 ?
I1 Cu2 Cu1 58.72(5) 2_756 2_756 ?
I2 Cu2 Cu1 59.93(5) . 2_756 ?
N3 Cu2 I2 100.3(3) . 2_855 ?
I1 Cu2 I2 109.86(6) 2_756 2_855 ?
I2 Cu2 I2 111.27(6) . 2_855 ?
Cu1 Cu2 I2 130.33(7) 2_756 2_855 ?
N3 Cu2 Cu2 114.4(3) . 2_855 ?
I1 Cu2 Cu2 136.28(9) 2_756 2_855 ?
I2 Cu2 Cu2 56.65(5) . 2_855 ?
Cu1 Cu2 Cu2 98.14(8) 2_756 2_855 ?
I2 Cu2 Cu2 54.63(5) 2_855 2_855 ?
C19 S3 C10 103.7(5) . . ?
C3 S2 C12 104.7(5) . . ?
C26 S1 C8 102.4(7) . . ?
C22 N3 C21 117.5(9) . . ?
C22 N3 Cu2 121.0(7) . . ?
C21 N3 Cu2 121.2(7) . . ?
C5 N2 C1 116.6(10) . . ?
C5 N2 Cu1 120.9(7) . 2_566 ?
C1 N2 Cu1 121.5(8) . 2_566 ?
C17 C18 C13 121.3(10) . . ?
C17 C18 C12 122.9(10) . . ?
C13 C18 C12 115.8(10) . . ?
C19 C23 C22 118.6(9) . . ?
C19 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C18 C17 C16 118.8(10) . . ?
C18 C17 C11 119.1(10) . . ?
C16 C17 C11 122.1(9) . . ?
C24 N1 C28 115.9(12) . . ?
C24 N1 Cu1 123.7(9) . . ?
C28 N1 Cu1 120.0(10) . . ?
C15 C16 C17 121.1(10) . . ?
C15 C16 C10 119.6(10) . . ?
C17 C16 C10 119.3(10) . . ?
C2 C3 C4 119.0(10) . . ?
C2 C3 S2 124.1(9) . . ?
C4 C3 S2 116.8(8) . . ?
N3 C22 C23 123.0(10) . . ?
N3 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C18 C12 S2 108.6(7) . . ?
C18 C12 H12A 110.0 . . ?
S2 C12 H12A 110.0 . . ?
C18 C12 H12B 110.0 . . ?
S2 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
C16 C10 S3 106.2(7) . . ?
C16 C10 H10A 110.5 . . ?
S3 C10 H10A 110.5 . . ?
C16 C10 H10B 110.5 . . ?
S3 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C14 C13 C18 117.8(10) . . ?
C14 C13 C7 120.9(11) . . ?
C18 C13 C7 121.1(11) . . ?
C17 C11 H11A 109.5 . . ?
C17 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C17 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 C15 121.1(11) . . ?
C13 C14 C8 120.7(12) . . ?
C15 C14 C8 118.2(12) . . ?
N3 C21 C20 122.7(10) . . ?
N3 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C20 C19 C23 118.4(10) . . ?
C20 C19 S3 117.9(8) . . ?
C23 C19 S3 123.7(8) . . ?
C16 C15 C14 119.4(10) . . ?
C16 C15 C9 120.2(11) . . ?
C14 C15 C9 120.3(11) . . ?
C19 C20 C21 119.8(10) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C5 C4 C3 118.4(10) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C3 C2 C1 118.6(10) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
N2 C5 C4 124.3(11) . . ?
N2 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N2 C1 C2 123.0(11) . . ?
N2 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
N1 C24 C25 124.3(14) . . ?
N1 C24 H24 117.8 . . ?
C25 C24 H24 117.8 . . ?
C25 C26 C27 117.0(13) . . ?
C25 C26 S1 119.1(11) . . ?
C27 C26 S1 123.9(12) . . ?
C15 C9 H9A 109.5 . . ?
C15 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C15 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C8 S1 108.7(9) . . ?
C14 C8 H8A 109.9 . . ?
S1 C8 H8A 109.9 . . ?
C14 C8 H8B 109.9 . . ?
S1 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C26 C27 C28 118.9(14) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C13 C7 H7A 109.5 . . ?
C13 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C13 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C26 C25 C24 119.8(14) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
N1 C28 C27 123.8(14) . . ?
N1 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
C32 C33 C34 120(4) . . ?
C33 C34 C35 119(4) . . ?
O2 C30 C41 131(3) . . ?
O2 C30 C45 115(3) . . ?
C41 C30 C45 56(2) . . ?
C45 C35 C34 120(4) . . ?
C45 C35 C41 45(2) . . ?
C34 C35 C41 135(4) . . ?
C33 C32 C31 121(4) . . ?
C45 C31 C32 119(4) . . ?
C39 O1 C36 120(4) . . ?
C37 C37 C38 114(3) 2_766 . ?
C37 C37 C36 128(3) 2_766 . ?
C38 C37 C36 118.1(17) . . ?
O1 C36 C37 117(3) . . ?
C37 C38 C39 116(3) . 2_766 ?
C30 O2 C40 119(2) . . ?
C31 C45 C35 120(4) . . ?
C31 C45 C30 129(3) . . ?
C35 C45 C30 111(3) . . ?
C31 C45 C42 76(3) . . ?
C35 C45 C42 116(4) . . ?
C30 C45 C42 81(2) . . ?
O1 C39 C38 124(5) . 2_766 ?
C42 C43 C40 118.5(6) . . ?
C42 C43 C44 121(2) . . ?
C40 C43 C44 120(2) . . ?
C43 C42 C41 118.5(6) . . ?
C43 C42 C45 95.9(15) . . ?
C41 C42 C45 42.8(14) . . ?
C42 C41 C30 113.0(15) . . ?
C42 C41 C35 121(2) . . ?
C30 C41 C35 90(2) . . ?
O8 C44 O6 113(4) . . ?
O8 C44 C43 116(3) . . ?
O6 C44 C43 123(4) . . ?
O2 C40 C43 117.1(15) . . ?

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
Cu2 I1 Cu1 N2 124.1(3) 2_756 . . 2_566 ?
Cu2 I1 Cu1 N1 -123.8(3) 2_756 . . . ?
Cu2 I1 Cu1 I2 -3.61(6) 2_756 . . 2_756 ?
Cu1 I2 Cu2 N3 126.3(3) 2_756 . . . ?
Cu2 I2 Cu2 N3 -108.5(3) 2_855 . . . ?
Cu1 I2 Cu2 I1 3.58(6) 2_756 . . 2_756 ?
Cu2 I2 Cu2 I1 128.82(10) 2_855 . . 2_756 ?
Cu2 I2 Cu2 Cu1 125.24(8) 2_855 . . 2_756 ?
Cu1 I2 Cu2 I2 -125.24(8) 2_756 . . 2_855 ?
Cu2 I2 Cu2 I2 0.0 2_855 . . 2_855 ?
Cu1 I2 Cu2 Cu2 -125.24(8) 2_756 . . 2_855 ?
I1 Cu2 N3 C22 -28.3(9) 2_756 . . . ?
I2 Cu2 N3 C22 -157.1(8) . . . . ?
Cu1 Cu2 N3 C22 -92.5(8) 2_756 . . . ?
I2 Cu2 N3 C22 86.8(8) 2_855 . . . ?
Cu2 Cu2 N3 C22 142.5(8) 2_855 . . . ?
I1 Cu2 N3 C21 158.1(9) 2_756 . . . ?
I2 Cu2 N3 C21 29.3(10) . . . . ?
Cu1 Cu2 N3 C21 93.9(9) 2_756 . . . ?
I2 Cu2 N3 C21 -86.8(9) 2_855 . . . ?
Cu2 Cu2 N3 C21 -31.1(10) 2_855 . . . ?
C13 C18 C17 C16 -2.2(14) . . . . ?
C12 C18 C17 C16 177.0(9) . . . . ?
C13 C18 C17 C11 178.0(9) . . . . ?
C12 C18 C17 C11 -2.8(14) . . . . ?
N2 Cu1 N1 C24 84.0(15) 2_566 . . . ?
I1 Cu1 N1 C24 -32.1(15) . . . . ?
I2 Cu1 N1 C24 -161.3(14) 2_756 . . . ?
Cu2 Cu1 N1 C24 -101.0(14) 2_756 . . . ?
N2 Cu1 N1 C28 -88.2(12) 2_566 . . . ?
I1 Cu1 N1 C28 155.7(11) . . . . ?
I2 Cu1 N1 C28 26.6(12) 2_756 . . . ?
Cu2 Cu1 N1 C28 86.8(13) 2_756 . . . ?
C18 C17 C16 C15 3.2(15) . . . . ?
C11 C17 C16 C15 -177.0(10) . . . . ?
C18 C17 C16 C10 -178.1(9) . . . . ?
C11 C17 C16 C10 1.7(14) . . . . ?
C12 S2 C3 C2 1.7(12) . . . . ?
C12 S2 C3 C4 -176.1(9) . . . . ?
C21 N3 C22 C23 -0.6(17) . . . . ?
Cu2 N3 C22 C23 -174.4(8) . . . . ?
C19 C23 C22 N3 0.0(17) . . . . ?
C17 C18 C12 S2 93.9(10) . . . . ?
C13 C18 C12 S2 -86.9(10) . . . . ?
C3 S2 C12 C18 150.6(8) . . . . ?
C15 C16 C10 S3 -82.4(11) . . . . ?
C17 C16 C10 S3 98.9(10) . . . . ?
C19 S3 C10 C16 156.0(8) . . . . ?
C17 C18 C13 C14 -3.4(15) . . . . ?
C12 C18 C13 C14 177.4(10) . . . . ?
C17 C18 C13 C7 -179.2(10) . . . . ?
C12 C18 C13 C7 1.6(15) . . . . ?
C18 C13 C14 C15 8.0(17) . . . . ?
C7 C13 C14 C15 -176.1(11) . . . . ?
C18 C13 C14 C8 -171.9(10) . . . . ?
C7 C13 C14 C8 3.9(18) . . . . ?
C22 N3 C21 C20 0.3(19) . . . . ?
Cu2 N3 C21 C20 174.1(10) . . . . ?
C22 C23 C19 C20 0.7(17) . . . . ?
C22 C23 C19 S3 -179.0(9) . . . . ?
C10 S3 C19 C20 -164.3(10) . . . . ?
C10 S3 C19 C23 15.3(12) . . . . ?
C17 C16 C15 C14 1.3(16) . . . . ?
C10 C16 C15 C14 -177.4(10) . . . . ?
C17 C16 C15 C9 178.1(11) . . . . ?
C10 C16 C15 C9 -0.6(16) . . . . ?
C13 C14 C15 C16 -7.1(17) . . . . ?
C8 C14 C15 C16 172.8(11) . . . . ?
C13 C14 C15 C9 176.1(11) . . . . ?
C8 C14 C15 C9 -4.0(17) . . . . ?
C23 C19 C20 C21 -0.9(19) . . . . ?
S3 C19 C20 C21 178.8(10) . . . . ?
N3 C21 C20 C19 0(2) . . . . ?
C2 C3 C4 C5 0.2(17) . . . . ?
S2 C3 C4 C5 178.1(9) . . . . ?
C4 C3 C2 C1 1.3(17) . . . . ?
S2 C3 C2 C1 -176.5(10) . . . . ?
C1 N2 C5 C4 -0.7(17) . . . . ?
Cu1 N2 C5 C4 -170.2(9) 2_566 . . . ?
C3 C4 C5 N2 -0.5(18) . . . . ?
C5 N2 C1 C2 2.3(18) . . . . ?
Cu1 N2 C1 C2 171.7(10) 2_566 . . . ?
C3 C2 C1 N2 -2.6(19) . . . . ?
C28 N1 C24 C25 3(3) . . . . ?
Cu1 N1 C24 C25 -170.0(17) . . . . ?
C8 S1 C26 C25 179.9(18) . . . . ?
C8 S1 C26 C27 -2.6(18) . . . . ?
C13 C14 C8 S1 -86.9(14) . . . . ?
C15 C14 C8 S1 93.2(12) . . . . ?
C26 S1 C8 C14 -177.5(11) . . . . ?
C25 C26 C27 C28 -3(3) . . . . ?
S1 C26 C27 C28 179.9(14) . . . . ?
C27 C26 C25 C24 6(3) . . . . ?
S1 C26 C25 C24 -176.2(18) . . . . ?
N1 C24 C25 C26 -7(4) . . . . ?
C24 N1 C28 C27 1(3) . . . . ?
Cu1 N1 C28 C27 174.2(14) . . . . ?
C26 C27 C28 N1 -1(3) . . . . ?
C32 C33 C34 C35 0(8) . . . . ?
C33 C34 C35 C45 -2(8) . . . . ?
C33 C34 C35 C41 -58(7) . . . . ?
C34 C33 C32 C31 6(8) . . . . ?
C33 C32 C31 C45 -9(8) . . . . ?
C39 O1 C36 C37 -8(5) . . . . ?
C37 C37 C36 O1 2(6) 2_766 . . . ?
C38 C37 C36 O1 -178(4) . . . . ?
C37 C37 C38 C39 -2(7) 2_766 . . 2_766 ?
C36 C37 C38 C39 177(4) . . . 2_766 ?
C41 C30 O2 C40 22(5) . . . . ?
C45 C30 O2 C40 -44(4) . . . . ?
C32 C31 C45 C35 7(8) . . . . ?
C32 C31 C45 C30 -176(4) . . . . ?
C32 C31 C45 C42 119(5) . . . . ?
C34 C35 C45 C31 -1(8) . . . . ?
C41 C35 C45 C31 124(6) . . . . ?
C34 C35 C45 C30 -179(4) . . . . ?
C41 C35 C45 C30 -55(2) . . . . ?
C34 C35 C45 C42 -90(5) . . . . ?
C41 C35 C45 C42 35.1(19) . . . . ?
O2 C30 C45 C31 21(6) . . . . ?
C41 C30 C45 C31 -103(6) . . . . ?
O2 C30 C45 C35 -161(4) . . . . ?
C41 C30 C45 C35 75(4) . . . . ?
O2 C30 C45 C42 84(3) . . . . ?
C41 C30 C45 C42 -39.6(12) . . . . ?
C36 O1 C39 C38 11(7) . . . 2_766 ?
C40 C43 C42 C41 -2(2) . . . . ?
C44 C43 C42 C41 -174(2) . . . . ?
C40 C43 C42 C45 36(2) . . . . ?
C44 C43 C42 C45 -135(2) . . . . ?
C31 C45 C42 C43 60(3) . . . . ?
C35 C45 C42 C43 177(3) . . . . ?
C30 C45 C42 C43 -74.8(18) . . . . ?
C31 C45 C42 C41 -174(4) . . . . ?
C35 C45 C42 C41 -57(3) . . . . ?
C30 C45 C42 C41 51.6(16) . . . . ?
C43 C42 C41 C30 0.0(17) . . . . ?
C45 C42 C41 C30 -65(2) . . . . ?
C43 C42 C41 C35 105(2) . . . . ?
C45 C42 C41 C35 39(2) . . . . ?
O2 C30 C41 C42 -11(4) . . . . ?
C45 C30 C41 C42 84(2) . . . . ?
O2 C30 C41 C35 -136(3) . . . . ?
C45 C30 C41 C35 -40.5(19) . . . . ?
C45 C35 C41 C42 -62(3) . . . . ?
C34 C35 C41 C42 30(5) . . . . ?
C45 C35 C41 C30 56(3) . . . . ?
C34 C35 C41 C30 147(5) . . . . ?
C42 C43 C44 O8 -25(5) . . . . ?
C40 C43 C44 O8 163(4) . . . . ?
C42 C43 C44 O6 -170(3) . . . . ?
C40 C43 C44 O6 18(5) . . . . ?
C30 O2 C40 C43 -21(4) . . . . ?
C42 C43 C40 O2 11(4) . . . . ?
C44 C43 C40 O2 -177(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.936
_diffrn_reflns_theta_full        67.08
_diffrn_measured_fraction_theta_full 0.936
_refine_diff_density_max         2.656
_refine_diff_density_min         -2.000
_refine_diff_density_rms         0.298
####################################################################### 
# 
# 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_PCN-41(DMF)
_database_code_depnum_ccdc_archive 'CCDC 1541831'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H34 Cu2 I2 N4 O S3'
_chemical_formula_sum            'C30 H34 Cu2 I2 N4 O S3'
_chemical_formula_weight         943.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.174(6)
_cell_length_b                   14.442(10)
_cell_length_c                   17.023(11)
_cell_angle_alpha                113.404(8)
_cell_angle_beta                 90.013(8)
_cell_angle_gamma                99.203(8)
_cell_volume                     2038(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8016
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      26.18

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    2.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5596
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21299
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         26.18
_reflns_number_total             8016
_reflns_number_gt                5383
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1172P)²+6.2488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8016
_refine_ls_number_parameters     358
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.2156
_refine_ls_wR_factor_gt          0.1914
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.571(3) 0.063(2) 0.8588(18) 0.266(10) Uani 1 1 d D . .
H1 H 0.5641 0.0940 0.8209 0.320 Uiso 1 1 calc R . .
N4 N 0.590(2) 0.114(2) 0.9394(18) 0.266(10) Uani 1 1 d D . .
C7 C 0.0324(15) -0.1801(9) 1.0742(7) 0.050(3) Uani 1 1 d . . .
H3 H 0.0818 -0.2356 1.0537 0.060 Uiso 1 1 calc R . .
C3 C 0.618(4) 0.079(2) 1.001(2) 0.266(10) Uani 1 1 d D . .
H3A H 0.6265 0.1337 1.0572 0.400 Uiso 1 1 calc R . .
H3B H 0.7090 0.0518 0.9915 0.400 Uiso 1 1 calc R . .
H3C H 0.5383 0.0252 0.9986 0.400 Uiso 1 1 calc R . .
C26 C -0.4682(10) -0.7171(7) 0.6016(6) 0.024(2) Uani 1 1 d . . .
C2 C 0.611(3) 0.219(2) 0.988(2) 0.266(10) Uani 1 1 d D . .
H2A H 0.6262 0.2326 1.0476 0.400 Uiso 1 1 calc R . .
H2B H 0.5251 0.2451 0.9795 0.400 Uiso 1 1 calc R . .
H2C H 0.6961 0.2523 0.9704 0.400 Uiso 1 1 calc R . .
C20 C 0.5853(10) -0.3344(7) 0.6369(6) 0.029(2) Uani 1 1 d . . .
C13 C 0.0571(9) -0.5236(7) 0.6255(5) 0.021(2) Uani 1 1 d . . .
C12 C 0.1566(9) -0.4296(7) 0.6622(6) 0.023(2) Uani 1 1 d . . .
C19 C 0.2711(10) -0.3969(8) 0.6125(7) 0.031(2) Uani 1 1 d . . .
H16A H 0.2849 -0.3233 0.6300 0.037 Uiso 1 1 calc R . .
H16B H 0.2409 -0.4298 0.5517 0.037 Uiso 1 1 calc R . .
C27 C -0.4435(10) -0.8096(7) 0.5942(7) 0.027(2) Uani 1 1 d . . .
H17 H -0.3473 -0.8227 0.5922 0.032 Uiso 1 1 calc R . .
C23 C 0.6844(10) -0.1833(7) 0.6163(6) 0.028(2) Uani 1 1 d . . .
H18 H 0.6701 -0.1332 0.5971 0.034 Uiso 1 1 calc R . .
C11 C 0.1496(10) -0.3639(7) 0.7482(6) 0.025(2) Uani 1 1 d . . .
C14 C -0.0505(10) -0.5514(7) 0.6746(6) 0.0204(19) Uani 1 1 d . . .
C24 C 0.5677(11) -0.2605(7) 0.6056(7) 0.031(2) Uani 1 1 d . . .
H22 H 0.4783 -0.2637 0.5781 0.038 Uiso 1 1 calc R . .
C28 C -0.5622(10) -0.8858(7) 0.5896(6) 0.028(2) Uani 1 1 d . . .
H23 H -0.5412 -0.9481 0.5865 0.034 Uiso 1 1 calc R . .
C10 C 0.0431(11) -0.3932(7) 0.7974(6) 0.029(2) Uani 1 1 d . . .
C21 C 0.7268(10) -0.3291(7) 0.6725(6) 0.026(2) Uani 1 1 d . . .
H26 H 0.7448 -0.3782 0.6920 0.032 Uiso 1 1 calc R . .
C15 C -0.0593(10) -0.4839(8) 0.7603(6) 0.029(2) Uani 1 1 d . . .
C22 C 0.8385(11) -0.2494(7) 0.6779(6) 0.026(2) Uani 1 1 d . . .
H28 H 0.9322 -0.2473 0.7002 0.032 Uiso 1 1 calc R . .
C18 C 0.0696(11) -0.5977(7) 0.5323(6) 0.029(2) Uani 1 1 d . . .
H29A H 0.1056 -0.6567 0.5319 0.043 Uiso 1 1 calc R . .
H29B H 0.1371 -0.5638 0.5050 0.043 Uiso 1 1 calc R . .
H29C H -0.0260 -0.6188 0.5017 0.043 Uiso 1 1 calc R . .
C9 C 0.0419(12) -0.3259(8) 0.8930(6) 0.035(2) Uani 1 1 d . . .
H31A H 0.1422 -0.2936 0.9168 0.041 Uiso 1 1 calc R . .
H31B H 0.0017 -0.3677 0.9232 0.041 Uiso 1 1 calc R . .
C6 C -0.0499(13) -0.1582(8) 1.0171(7) 0.040(3) Uani 1 1 d . . .
C8 C 0.0411(14) -0.1202(9) 1.1607(7) 0.049(3) Uani 1 1 d . . .
H34 H 0.0956 -0.1379 1.1971 0.059 Uiso 1 1 calc R . .
C4 C -0.1008(13) -0.0159(9) 1.1420(7) 0.042(3) Uani 1 1 d . . .
H35 H -0.1454 0.0418 1.1645 0.050 Uiso 1 1 calc R . .
C17 C -0.1763(12) -0.5101(9) 0.8139(7) 0.045(3) Uani 1 1 d . . .
H37A H -0.1407 -0.5503 0.8406 0.067 Uiso 1 1 calc R . .
H37B H -0.2643 -0.5485 0.7779 0.067 Uiso 1 1 calc R . .
H37C H -0.1985 -0.4481 0.8574 0.067 Uiso 1 1 calc R . .
C25 C -0.1646(10) -0.6484(7) 0.6352(7) 0.030(2) Uani 1 1 d . . .
H38A H -0.1844 -0.6796 0.6761 0.036 Uiso 1 1 calc R . .
H38B H -0.1282 -0.6972 0.5847 0.036 Uiso 1 1 calc R . .
C29 C -0.6158(11) -0.7028(8) 0.6034(9) 0.046(3) Uani 1 1 d . . .
H39 H -0.6388 -0.6404 0.6083 0.055 Uiso 1 1 calc R . .
C5 C -0.1203(15) -0.0727(9) 1.0538(8) 0.053(3) Uani 1 1 d . . .
H41 H -0.1790 -0.0544 1.0196 0.064 Uiso 1 1 calc R . .
C16 C 0.2595(12) -0.2621(8) 0.7880(7) 0.042(3) Uani 1 1 d . . .
H44A H 0.2354 -0.2154 0.7647 0.063 Uiso 1 1 calc R . .
H44B H 0.3583 -0.2745 0.7751 0.063 Uiso 1 1 calc R . .
H44C H 0.2535 -0.2329 0.8491 0.063 Uiso 1 1 calc R . .
C30 C -0.7290(11) -0.7841(8) 0.5977(7) 0.038(3) Uani 1 1 d . . .
H46 H -0.8265 -0.7735 0.5998 0.045 Uiso 1 1 calc R . .
Cu1 Cu 0.98528(12) -0.05316(8) 0.67575(7) 0.0235(3) Uani 1 1 d . . .
Cu2 Cu 1.13179(12) 0.00206(8) 0.56213(8) 0.0252(3) Uani 1 1 d . . .
I1 I 0.88746(6) 0.07117(4) 0.61281(4) 0.02329(19) Uani 1 1 d . . .
I2 I 1.22067(7) -0.12863(5) 0.61222(4) 0.0261(2) Uani 1 1 d . . .
N1 N -0.0252(9) -0.0369(6) 1.1959(5) 0.0306(19) Uani 1 1 d . . .
N3 N 0.8183(8) -0.1756(6) 0.6527(5) 0.0238(17) Uani 1 1 d . . .
N2 N -0.7028(8) -0.8749(6) 0.5895(5) 0.0226(17) Uani 1 1 d . . .
O1 O 0.563(2) -0.0284(19) 0.8341(14) 0.266(10) Uani 1 1 d D . .
S1 S -0.0703(4) -0.2287(2) 0.90660(18) 0.0484(8) Uani 1 1 d . . .
S2 S -0.3310(2) -0.61498(18) 0.60641(17) 0.0271(6) Uani 1 1 d . . .
S3 S 0.4450(3) -0.43452(19) 0.6337(2) 0.0354(7) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O1 1.202(5) . ?
C1 N4 1.271(5) . ?
N4 C3 1.38(3) . ?
N4 C2 1.39(2) . ?
C7 C8 1.374(15) . ?
C7 C6 1.390(16) . ?
C26 C27 1.347(13) . ?
C26 C29 1.400(14) . ?
C26 S2 1.755(9) . ?
C20 C24 1.398(14) . ?
C20 C21 1.410(14) . ?
C20 S3 1.759(10) . ?
C13 C14 1.406(12) . ?
C13 C12 1.412(12) . ?
C13 C18 1.539(12) . ?
C12 C11 1.402(13) . ?
C12 C19 1.484(13) . ?
C19 S3 1.844(10) . ?
C27 C28 1.397(12) . ?
C23 N3 1.344(12) . ?
C23 C24 1.372(13) . ?
C11 C10 1.409(13) . ?
C11 C16 1.540(13) . ?
C14 C15 1.407(13) . ?
C14 C25 1.515(12) . ?
C28 N2 1.324(12) . ?
C10 C15 1.395(13) . ?
C10 C9 1.529(13) . ?
C21 C22 1.386(13) . ?
C15 C17 1.508(14) . ?
C22 N3 1.334(12) . ?
C9 S1 1.814(10) . ?
C6 C5 1.406(15) . ?
C6 S1 1.740(11) . ?
C8 N1 1.357(13) . ?
C4 N1 1.304(14) . ?
C4 C5 1.391(15) . ?
C25 S2 1.796(10) . ?
C29 C30 1.409(13) . ?
C30 N2 1.323(12) . ?
Cu1 N1 2.047(8) 2_657 ?
Cu1 N3 2.052(7) . ?
Cu1 I2 2.6151(18) . ?
Cu1 Cu2 2.658(2) . ?
Cu1 I1 2.6871(18) . ?
Cu2 N2 2.039(7) 1_765 ?
Cu2 I2 2.5933(18) . ?
Cu2 I1 2.6072(18) . ?
Cu2 I1 2.731(2) 2_756 ?
I1 Cu2 2.731(2) 2_756 ?
N1 Cu1 2.047(8) 2_657 ?
N2 Cu2 2.039(7) 1_345 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N4 116(3) . . ?
C1 N4 C3 127(3) . . ?
C1 N4 C2 131(3) . . ?
C3 N4 C2 101(3) . . ?
C8 C7 C6 120.4(11) . . ?
C27 C26 C29 117.0(9) . . ?
C27 C26 S2 125.2(7) . . ?
C29 C26 S2 117.8(7) . . ?
C24 C20 C21 117.5(9) . . ?
C24 C20 S3 124.9(8) . . ?
C21 C20 S3 117.6(8) . . ?
C14 C13 C12 120.3(8) . . ?
C14 C13 C18 119.7(8) . . ?
C12 C13 C18 120.0(8) . . ?
C11 C12 C13 120.2(8) . . ?
C11 C12 C19 117.8(8) . . ?
C13 C12 C19 122.1(9) . . ?
C12 C19 S3 107.8(7) . . ?
C26 C27 C28 120.1(9) . . ?
N3 C23 C24 124.0(9) . . ?
C12 C11 C10 119.1(8) . . ?
C12 C11 C16 119.8(9) . . ?
C10 C11 C16 121.0(9) . . ?
C13 C14 C15 119.2(8) . . ?
C13 C14 C25 121.3(8) . . ?
C15 C14 C25 119.3(8) . . ?
C23 C24 C20 118.9(10) . . ?
N2 C28 C27 124.0(9) . . ?
C15 C10 C11 120.7(9) . . ?
C15 C10 C9 119.7(9) . . ?
C11 C10 C9 119.6(9) . . ?
C22 C21 C20 118.8(9) . . ?
C10 C15 C14 120.3(9) . . ?
C10 C15 C17 119.2(9) . . ?
C14 C15 C17 120.5(9) . . ?
N3 C22 C21 123.2(9) . . ?
C10 C9 S1 109.3(7) . . ?
C7 C6 C5 115.8(10) . . ?
C7 C6 S1 124.7(8) . . ?
C5 C6 S1 119.5(9) . . ?
N1 C8 C7 123.7(11) . . ?
N1 C4 C5 125.5(11) . . ?
C14 C25 S2 108.1(7) . . ?
C26 C29 C30 119.2(10) . . ?
C4 C5 C6 118.9(11) . . ?
N2 C30 C29 123.0(9) . . ?
N1 Cu1 N3 111.7(3) 2_657 . ?
N1 Cu1 I2 110.5(2) 2_657 . ?
N3 Cu1 I2 106.7(2) . . ?
N1 Cu1 Cu2 120.0(2) 2_657 . ?
N3 Cu1 Cu2 128.2(2) . . ?
I2 Cu1 Cu2 58.90(5) . . ?
N1 Cu1 I1 103.2(2) 2_657 . ?
N3 Cu1 I1 107.6(2) . . ?
I2 Cu1 I1 117.14(5) . . ?
Cu2 Cu1 I1 58.38(5) . . ?
N2 Cu2 I2 109.3(2) 1_765 . ?
N2 Cu2 I1 107.8(2) 1_765 . ?
I2 Cu2 I1 120.92(5) . . ?
N2 Cu2 Cu1 126.2(2) 1_765 . ?
I2 Cu2 Cu1 59.71(5) . . ?
I1 Cu2 Cu1 61.36(5) . . ?
N2 Cu2 I1 99.6(2) 1_765 2_756 ?
I2 Cu2 I1 110.47(5) . 2_756 ?
I1 Cu2 I1 106.64(5) . 2_756 ?
Cu1 Cu2 I1 134.20(6) . 2_756 ?
Cu2 I1 Cu1 60.26(4) . . ?
Cu2 I1 Cu2 73.36(5) . 2_756 ?
Cu1 I1 Cu2 114.32(5) . 2_756 ?
Cu2 I2 Cu1 61.38(5) . . ?
C4 N1 C8 115.7(9) . . ?
C4 N1 Cu1 124.9(7) . 2_657 ?
C8 N1 Cu1 119.2(7) . 2_657 ?
C22 N3 C23 117.4(8) . . ?
C22 N3 Cu1 119.8(6) . . ?
C23 N3 Cu1 122.8(6) . . ?
C30 N2 C28 116.6(8) . . ?
C30 N2 Cu2 122.2(6) . 1_345 ?
C28 N2 Cu2 120.7(6) . 1_345 ?
C6 S1 C9 102.0(5) . . ?
C26 S2 C25 103.1(4) . . ?
C20 S3 C19 104.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.18
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         2.390
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.234
####################################################################### 
# 
# 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_PCN-41(MeCN)
_database_code_depnum_ccdc_archive 'CCDC 1541832'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H33 Cu2 I2 N5 S3'
_chemical_formula_sum            'C31 H33 Cu2 I2 N5 S3'
_chemical_formula_weight         952.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.962(3)
_cell_length_b                   14.515(4)
_cell_length_c                   16.577(5)
_cell_angle_alpha                112.653(3)
_cell_angle_beta                 91.205(4)
_cell_angle_gamma                98.338(3)
_cell_volume                     1962.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9153
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      28.05

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5367
_exptl_absorpt_correction_T_max  0.6002
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22983
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         28.06
_reflns_number_total             9152
_reflns_number_gt                7052
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0774P)²+8.9022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9152
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.26375(4) 0.61880(3) 0.37572(3) 0.02307(11) Uani 1 1 d . . .
I2 I 0.62962(4) 0.43952(3) 0.39342(2) 0.02178(11) Uani 1 1 d . . .
Cu1 Cu 0.52139(8) 0.55939(5) 0.32592(4) 0.01987(16) Uani 1 1 d . . .
Cu2 Cu 0.36698(8) 0.49130(5) 0.42982(5) 0.02276(17) Uani 1 1 d . . .
S3 S 0.95149(16) 0.05472(12) -0.37556(12) 0.0303(4) Uani 1 1 d . . .
S2 S 0.17185(16) -0.10867(11) -0.37036(13) 0.0321(4) Uani 1 1 d . . .
S1 S 0.4464(2) 0.25889(14) -0.09379(11) 0.0409(4) Uani 1 1 d . . .
N3 N 1.3175(5) 0.3173(3) -0.3519(3) 0.0170(9) Uani 1 1 d . . .
N2 N -0.2045(5) -0.3668(3) -0.3981(3) 0.0217(10) Uani 1 1 d . . .
C21 C 0.0293(6) -0.2087(4) -0.3800(4) 0.0199(11) Uani 1 1 d . . .
C7 C 1.0886(6) 0.1551(4) -0.3711(4) 0.0218(12) Uani 1 1 d . . .
C16 C 0.5611(6) -0.0328(4) -0.3733(4) 0.0203(11) Uani 1 1 d . . .
N1 N 0.4959(6) 0.4679(4) 0.1960(3) 0.0274(11) Uani 1 1 d . . .
C12 C 0.6633(7) 0.1268(4) -0.2526(4) 0.0225(12) Uani 1 1 d . . .
C5 C 1.1818(6) 0.3053(4) -0.3936(4) 0.0217(11) Uani 1 1 d . . .
H17 H 1.1643 0.3531 -0.4157 0.026 Uiso 1 1 calc R . .
C23 C -0.0612(6) -0.3819(4) -0.4103(4) 0.0227(12) Uani 1 1 d . . .
H18 H -0.0403 -0.4469 -0.4238 0.027 Uiso 1 1 calc R . .
C8 C 1.2309(6) 0.1668(4) -0.3280(4) 0.0230(12) Uani 1 1 d . . .
H19 H 1.2513 0.1211 -0.3041 0.028 Uiso 1 1 calc R . .
C10 C 0.7697(6) 0.0881(5) -0.3977(4) 0.0237(12) Uani 1 1 d . . .
H20A H 0.7812 0.1600 -0.3846 0.028 Uiso 1 1 calc R . .
H20B H 0.7339 0.0514 -0.4591 0.028 Uiso 1 1 calc R . .
C9 C 1.3400(6) 0.2473(4) -0.3219(4) 0.0208(11) Uani 1 1 d . . .
H21 H 1.4350 0.2529 -0.2951 0.025 Uiso 1 1 calc R . .
C24 C -0.1183(7) -0.1917(4) -0.3654(5) 0.0300(14) Uani 1 1 d . . .
H22 H -0.1414 -0.1268 -0.3485 0.036 Uiso 1 1 calc R . .
C11 C 0.6590(6) 0.0605(4) -0.3408(4) 0.0191(11) Uani 1 1 d . . .
C22 C 0.0562(6) -0.3070(4) -0.4040(4) 0.0226(12) Uani 1 1 d . . .
H24 H 0.1528 -0.3219 -0.4157 0.027 Uiso 1 1 calc R . .
C15 C 0.4630(6) -0.0573(4) -0.3165(4) 0.0224(12) Uani 1 1 d . . .
C14 C 0.4673(7) 0.0074(5) -0.2289(4) 0.0275(13) Uani 1 1 d . . .
C20 C 0.3457(6) -0.1522(4) -0.3525(4) 0.0230(12) Uani 1 1 d . . .
H27A H 0.3339 -0.1843 -0.3108 0.028 Uiso 1 1 calc R . .
H27B H 0.3737 -0.2001 -0.4071 0.028 Uiso 1 1 calc R . .
C28 C 0.3979(8) 0.4221(5) 0.0480(4) 0.0349(15) Uani 1 1 d . . .
H28 H 0.3394 0.4371 0.0091 0.042 Uiso 1 1 calc R . .
C25 C -0.2305(7) -0.2729(5) -0.3765(5) 0.0284(13) Uani 1 1 d . . .
H29 H -0.3294 -0.2610 -0.3684 0.034 Uiso 1 1 calc R . .
C26 C 0.5742(8) 0.1688(5) -0.1010(4) 0.0339(15) Uani 1 1 d . . .
H30A H 0.6762 0.2045 -0.0789 0.041 Uiso 1 1 calc R . .
H30B H 0.5412 0.1300 -0.0664 0.041 Uiso 1 1 calc R . .
C29 C 0.4148(8) 0.4839(5) 0.1354(4) 0.0317(14) Uani 1 1 d . . .
H31 H 0.3670 0.5405 0.1537 0.038 Uiso 1 1 calc R . .
C6 C 1.0670(6) 0.2261(5) -0.4055(4) 0.0249(12) Uani 1 1 d . . .
H32 H 0.9758 0.2201 -0.4362 0.030 Uiso 1 1 calc R . .
C17 C 0.5637(7) -0.1055(5) -0.4669(4) 0.0270(13) Uani 1 1 d . . .
H36A H 0.5448 -0.0727 -0.5057 0.041 Uiso 1 1 calc R . .
H36B H 0.4869 -0.1637 -0.4794 0.041 Uiso 1 1 calc R . .
H36C H 0.6611 -0.1263 -0.4754 0.041 Uiso 1 1 calc R . .
C18 C 0.7702(8) 0.2264(4) -0.2198(4) 0.0324(14) Uani 1 1 d . . .
H38A H 0.8727 0.2141 -0.2202 0.049 Uiso 1 1 calc R . .
H38B H 0.7505 0.2670 -0.1611 0.049 Uiso 1 1 calc R . .
H38C H 0.7556 0.2614 -0.2573 0.049 Uiso 1 1 calc R . .
C27 C 0.4684(8) 0.3366(5) 0.0171(4) 0.0318(14) Uani 1 1 d . . .
C31 C 0.5556(9) 0.3190(5) 0.0783(4) 0.0407(17) Uani 1 1 d . . .
H40 H 0.6063 0.2638 0.0614 0.049 Uiso 1 1 calc R . .
C13 C 0.5703(7) 0.0996(4) -0.1965(4) 0.0272(13) Uani 1 1 d . . .
C19 C 0.3660(9) -0.0188(6) -0.1655(5) 0.048(2) Uani 1 1 d . . .
H48A H 0.2818 -0.0698 -0.1980 0.072 Uiso 1 1 calc R . .
H48B H 0.3295 0.0407 -0.1275 0.072 Uiso 1 1 calc R . .
H48C H 0.4230 -0.0438 -0.1310 0.072 Uiso 1 1 calc R . .
C30 C 0.5649(8) 0.3863(5) 0.1656(4) 0.0363(16) Uani 1 1 d . . .
H55 H 0.6235 0.3738 0.2060 0.044 Uiso 1 1 calc R . .
N5 N 0.9261(15) 0.3799(10) 0.0119(8) 0.118(5) Uani 1 1 d . . .
C3 C 0.9284(16) 0.4473(11) 0.0755(9) 0.097(4) Uani 1 1 d . . .
C4 C 0.9277(15) 0.5338(11) 0.1564(8) 0.107(5) Uani 1 1 d . . .
H6A H 0.9608 0.5948 0.1473 0.160 Uiso 1 1 calc R . .
H6B H 0.9949 0.5304 0.2006 0.160 Uiso 1 1 calc R . .
H6C H 0.8270 0.5339 0.1751 0.160 Uiso 1 1 calc R . .
C1 C 0.9884(15) 0.2647(9) 0.1656(8) 0.080(3) Uani 1 1 d . . .
C2 C 1.1463(13) 0.2957(10) 0.1693(8) 0.095(4) Uani 1 1 d . . .
H2A H 1.1706 0.3071 0.1175 0.142 Uiso 1 1 calc R . .
H2B H 1.1982 0.2438 0.1729 0.142 Uiso 1 1 calc R . .
H2C H 1.1773 0.3571 0.2201 0.142 Uiso 1 1 calc R . .
N4 N 0.8590(15) 0.2418(9) 0.1656(8) 0.113(4) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 Cu2 2.6126(9) . ?
I1 Cu1 2.6204(10) . ?
I2 Cu2 2.5872(10) . ?
I2 Cu1 2.6765(9) . ?
I2 Cu2 2.7048(12) 2_666 ?
Cu1 N3 2.026(4) 2_765 ?
Cu1 N1 2.035(5) . ?
Cu1 Cu2 2.6218(11) . ?
Cu2 N2 2.034(5) 2 ?
Cu2 I2 2.7048(12) 2_666 ?
S3 C7 1.741(5) . ?
S3 C10 1.834(6) . ?
S2 C21 1.744(5) . ?
S2 C20 1.823(6) . ?
S1 C27 1.736(6) . ?
S1 C26 1.831(7) . ?
N3 C9 1.329(7) . ?
N3 C5 1.341(7) . ?
N3 Cu1 2.026(4) 2_765 ?
N2 C25 1.326(7) . ?
N2 C23 1.341(7) . ?
N2 Cu2 2.034(5) 2 ?
C21 C22 1.385(7) . ?
C21 C24 1.390(8) . ?
C7 C6 1.389(8) . ?
C7 C8 1.404(8) . ?
C16 C11 1.403(7) . ?
C16 C15 1.410(8) . ?
C16 C17 1.507(8) . ?
N1 C29 1.339(8) . ?
N1 C30 1.343(8) . ?
C12 C13 1.390(8) . ?
C12 C11 1.403(8) . ?
C12 C18 1.508(8) . ?
C5 C6 1.376(8) . ?
C23 C22 1.369(8) . ?
C8 C9 1.380(8) . ?
C10 C11 1.501(8) . ?
C24 C25 1.384(8) . ?
C15 C14 1.389(8) . ?
C15 C20 1.509(8) . ?
C14 C13 1.413(8) . ?
C14 C19 1.525(9) . ?
C28 C29 1.370(9) . ?
C28 C27 1.398(9) . ?
C26 C13 1.510(8) . ?
C27 C31 1.389(9) . ?
C31 C30 1.393(9) . ?
N5 C3 1.126(17) . ?
C3 C4 1.442(19) . ?
C1 N4 1.159(15) . ?
C1 C2 1.414(15) . ?

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
Cu2 I1 Cu1 60.13(2) . . ?
Cu2 I2 Cu1 59.72(2) . . ?
Cu2 I2 Cu2 74.64(3) . 2_666 ?
Cu1 I2 Cu2 113.59(3) . 2_666 ?
N3 Cu1 N1 111.7(2) 2_765 . ?
N3 Cu1 I1 109.05(13) 2_765 . ?
N1 Cu1 I1 109.45(15) . . ?
N3 Cu1 Cu2 131.56(13) 2_765 . ?
N1 Cu1 Cu2 116.39(15) . . ?
I1 Cu1 Cu2 59.79(3) . . ?
N3 Cu1 I2 107.66(13) 2_765 . ?
N1 Cu1 I2 100.69(15) . . ?
I1 Cu1 I2 118.08(3) . . ?
Cu2 Cu1 I2 58.45(3) . . ?
N2 Cu2 I2 110.67(14) 2 . ?
N2 Cu2 I1 108.27(14) 2 . ?
I2 Cu2 I1 121.75(3) . . ?
N2 Cu2 Cu1 129.06(14) 2 . ?
I2 Cu2 Cu1 61.83(3) . . ?
I1 Cu2 Cu1 60.08(3) . . ?
N2 Cu2 I2 98.87(14) 2 2_666 ?
I2 Cu2 I2 105.36(3) . 2_666 ?
I1 Cu2 I2 109.47(3) . 2_666 ?
Cu1 Cu2 I2 132.07(3) . 2_666 ?
C7 S3 C10 105.7(3) . . ?
C21 S2 C20 104.0(3) . . ?
C27 S1 C26 102.4(3) . . ?
C9 N3 C5 117.0(5) . . ?
C9 N3 Cu1 120.0(4) . 2_765 ?
C5 N3 Cu1 122.9(4) . 2_765 ?
C25 N2 C23 117.0(5) . . ?
C25 N2 Cu2 125.1(4) . 2 ?
C23 N2 Cu2 117.4(4) . 2 ?
C22 C21 C24 117.5(5) . . ?
C22 C21 S2 122.4(4) . . ?
C24 C21 S2 120.0(4) . . ?
C6 C7 C8 117.2(5) . . ?
C6 C7 S3 124.9(5) . . ?
C8 C7 S3 117.9(4) . . ?
C11 C16 C15 118.8(5) . . ?
C11 C16 C17 120.0(5) . . ?
C15 C16 C17 121.2(5) . . ?
C29 N1 C30 115.4(5) . . ?
C29 N1 Cu1 124.2(4) . . ?
C30 N1 Cu1 120.4(4) . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 C18 121.0(5) . . ?
C11 C12 C18 119.3(5) . . ?
N3 C5 C6 123.5(5) . . ?
N2 C23 C22 123.6(5) . . ?
C9 C8 C7 118.8(5) . . ?
C11 C10 S3 107.8(4) . . ?
N3 C9 C8 124.0(5) . . ?
C25 C24 C21 119.0(5) . . ?
C12 C11 C16 120.7(5) . . ?
C12 C11 C10 118.4(5) . . ?
C16 C11 C10 120.7(5) . . ?
C23 C22 C21 119.3(5) . . ?
C14 C15 C16 120.9(5) . . ?
C14 C15 C20 119.5(5) . . ?
C16 C15 C20 119.6(5) . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 C19 121.9(6) . . ?
C13 C14 C19 118.5(6) . . ?
C15 C20 S2 104.6(4) . . ?
C29 C28 C27 120.1(6) . . ?
N2 C25 C24 123.5(5) . . ?
C13 C26 S1 107.2(5) . . ?
N1 C29 C28 124.0(6) . . ?
C5 C6 C7 119.4(5) . . ?
C31 C27 C28 117.2(6) . . ?
C31 C27 S1 123.1(5) . . ?
C28 C27 S1 119.8(5) . . ?
C27 C31 C30 118.1(6) . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 C26 120.9(6) . . ?
C14 C13 C26 118.9(6) . . ?
N1 C30 C31 125.2(6) . . ?
N5 C3 C4 178.7(18) . . ?
N4 C1 C2 177.6(16) . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        28.06
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         2.949
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.193
####################################################################### 
# 
# 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_PCN-41(DMSO)
_database_code_depnum_ccdc_archive 'CCDC 1541834'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H39 Cu2 I2 N3 O2 S5'
_chemical_formula_sum            'C31 H39 Cu2 I2 N3 O2 S5'
_chemical_formula_weight         1026.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.353(6)
_cell_length_b                   14.189(9)
_cell_length_c                   17.257(10)
_cell_angle_alpha                113.336(7)
_cell_angle_beta                 94.402(7)
_cell_angle_gamma                100.137(7)
_cell_volume                     2043(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8323
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      26.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    2.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5491
_exptl_absorpt_correction_T_max  0.5871
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19791
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         26.47
_reflns_number_total             8323
_reflns_number_gt                4891
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1053P)²+0.6119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8323
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.2093
_refine_ls_wR_factor_gt          0.1788
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.005

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 1.58764(3) 1.40937(2) 0.38573(2) 0.02616(9) Uani 1 1 d . . .
I1 I 1.27432(4) 1.61702(2) 0.37968(2) 0.02871(9) Uani 1 1 d . . .
Cu2 Cu 1.36664(7) 1.49336(5) 0.44140(4) 0.02697(17) Uani 1 1 d . . .
Cu1 Cu 1.49520(7) 1.53638(5) 0.32380(4) 0.02621(18) Uani 1 1 d . . .
S2 S 0.5690(2) 0.72911(14) 0.09373(10) 0.0557(5) Uani 1 1 d . . .
S3 S 0.82046(14) 1.11297(10) 0.41557(9) 0.0294(4) Uani 1 1 d . . .
S1 S 0.04344(15) 0.90952(10) 0.33984(10) 0.0361(4) Uani 1 1 d . . .
C6 C 0.4577(7) 0.8258(5) 0.1034(4) 0.0446(19) Uani 1 1 d . . .
H6A H 0.5011 0.8737 0.0797 0.054 Uiso 1 1 calc R . .
H6B H 0.3591 0.7904 0.0720 0.054 Uiso 1 1 calc R . .
N2 N 0.5465(5) 0.5555(4) -0.1948(3) 0.0370(15) Uani 1 1 d . . .
N3 N 1.1965(4) 1.3716(3) 0.4233(3) 0.0272(12) Uani 1 1 d . . .
N6 N -0.3348(4) 0.6601(3) 0.3438(3) 0.0281(12) Uani 1 1 d . . .
C4 C 0.5576(7) 0.6654(5) -0.0160(4) 0.0424(19) Uani 1 1 d . . .
C17 C 0.5508(5) 0.9797(4) 0.2442(3) 0.0272(14) Uani 1 1 d . . .
C4AA C 0.9624(5) 1.2152(4) 0.4191(3) 0.0272(15) Uani 1 1 d . . .
C24 C -0.1945(6) 0.6605(4) 0.3666(3) 0.0345(15) Uani 1 1 d . . .
H24 H -0.1761 0.6074 0.3820 0.041 Uiso 1 1 calc R . .
C14 C 0.3302(5) 0.9090(4) 0.3199(3) 0.0273(13) Uani 1 1 d . . .
C13 C 0.3392(5) 0.8492(4) 0.2350(3) 0.0269(14) Uani 1 1 d . . .
C21 C 1.1048(6) 1.2003(4) 0.4199(4) 0.0394(17) Uani 1 1 d . . .
H21 H 1.1246 1.1377 0.4186 0.047 Uiso 1 1 calc R . .
C1 C 0.6009(9) 0.5221(6) -0.1389(4) 0.078(3) Uani 1 1 d . . .
H1 H 0.6349 0.4604 -0.1600 0.093 Uiso 1 1 calc R . .
C20 C 1.2177(6) 1.2802(4) 0.4227(4) 0.0408(17) Uani 1 1 d . . .
H20 H 1.3131 1.2698 0.4242 0.049 Uiso 1 1 calc R . .
C5 C 0.6092(9) 0.5740(6) -0.0523(4) 0.086(3) Uani 1 1 d . . .
H5 H 0.6504 0.5474 -0.0168 0.104 Uiso 1 1 calc R . .
C19 C 1.0576(5) 1.3836(4) 0.4214(3) 0.0264(14) Uani 1 1 d . . .
H19 H 1.0400 1.4459 0.4208 0.032 Uiso 1 1 calc R . .
C2 C 0.5012(9) 0.6446(5) -0.1618(4) 0.070(2) Uani 1 1 d . . .
H2 H 0.4681 0.6710 -0.1996 0.084 Uiso 1 1 calc R . .
C8 C 0.6535(5) 1.1443(4) 0.3798(4) 0.0312(15) Uani 1 1 d . . .
H8A H 0.6152 1.1887 0.4286 0.037 Uiso 1 1 calc R . .
H8B H 0.6748 1.1817 0.3441 0.037 Uiso 1 1 calc R . .
C16 C 0.5423(5) 1.0420(4) 0.3296(3) 0.0252(14) Uani 1 1 d . . .
C12 C 0.4516(6) 0.8858(4) 0.1958(3) 0.0338(16) Uani 1 1 d . . .
C26 C -0.2422(6) 0.8167(4) 0.3247(4) 0.0338(16) Uani 1 1 d . . .
H26 H -0.2633 0.8704 0.3110 0.041 Uiso 1 1 calc R . .
C18 C 0.9396(5) 1.3101(4) 0.4202(3) 0.0303(15) Uani 1 1 d . . .
H18 H 0.8458 1.3234 0.4202 0.036 Uiso 1 1 calc R . .
C22 C -0.0979(6) 0.8139(4) 0.3456(3) 0.0261(14) Uani 1 1 d . . .
C3 C 0.4992(9) 0.7021(6) -0.0751(4) 0.076(3) Uani 1 1 d . . .
H3 H 0.4612 0.7622 -0.0564 0.092 Uiso 1 1 calc R . .
C10 C 0.2128(5) 0.8696(4) 0.3634(4) 0.0306(15) Uani 1 1 d . . .
H10A H 0.2456 0.8998 0.4247 0.037 Uiso 1 1 calc R . .
H10B H 0.1944 0.7935 0.3420 0.037 Uiso 1 1 calc R . .
C15 C 0.4302(5) 1.0092(4) 0.3690(3) 0.0227(13) Uani 1 1 d . . .
C25 C -0.3535(6) 0.7402(4) 0.3244(3) 0.0278(15) Uani 1 1 d . . .
H25 H -0.4495 0.7438 0.3096 0.033 Uiso 1 1 calc R . .
C7 C 0.6780(6) 1.0187(5) 0.2018(4) 0.0438(18) Uani 1 1 d . . .
H7A H 0.6418 1.0544 0.1701 0.066 Uiso 1 1 calc R . .
H7B H 0.7111 0.9593 0.1639 0.066 Uiso 1 1 calc R . .
H7C H 0.7584 1.0662 0.2455 0.066 Uiso 1 1 calc R . .
C9 C 0.4168(6) 1.0777(4) 0.4603(3) 0.0312(16) Uani 1 1 d . . .
H9A H 0.3236 1.0516 0.4728 0.047 Uiso 1 1 calc R . .
H9B H 0.4235 1.1489 0.4670 0.047 Uiso 1 1 calc R . .
H9C H 0.4948 1.0759 0.4989 0.047 Uiso 1 1 calc R . .
C23 C -0.0731(6) 0.7362(4) 0.3687(4) 0.0381(16) Uani 1 1 d . . .
H23 H 0.0223 0.7332 0.3854 0.046 Uiso 1 1 calc R . .
C11 C 0.2317(6) 0.7449(5) 0.1855(4) 0.0440(19) Uani 1 1 d . . .
H11A H 0.2427 0.6981 0.2121 0.066 Uiso 1 1 calc R . .
H11B H 0.2508 0.7147 0.1279 0.066 Uiso 1 1 calc R . .
H11C H 0.1331 0.7555 0.1850 0.066 Uiso 1 1 calc R . .
S6 S 0.9658(8) 1.3840(6) 0.1076(4) 0.278(3) Uiso 1 1 d . . .
S5 S 1.0728(10) 1.0537(7) 0.1723(5) 0.241(4) Uiso 0.70 1 d P . .
S4 S 1.191(3) 1.065(2) 0.0924(16) 0.304(12) Uiso 0.30 1 d P . .
C28 C 1.2605(13) 1.1071(10) 0.1953(7) 0.139(5) Uiso 1 1 d . . .
H28A H 1.3643 1.1358 0.2040 0.208 Uiso 1 1 calc R . .
H28B H 1.2439 1.0492 0.2115 0.208 Uiso 1 1 calc R . .
H28C H 1.2135 1.1606 0.2297 0.208 Uiso 1 1 calc R . .
O2 O 0.856(2) 1.2880(15) 0.0371(11) 0.358(10) Uiso 1 1 d . . .
O1 O 1.0168(19) 1.1222(14) 0.1376(11) 0.335(9) Uiso 1 1 d . . .
C27 C 1.055(2) 0.9277(16) 0.0998(11) 0.252(10) Uiso 1 1 d . . .
H27A H 0.9908 0.8857 0.0463 0.378 Uiso 1 1 calc R . .
H27B H 0.9972 0.9506 0.1446 0.378 Uiso 1 1 calc R . .
H27C H 1.1173 0.8866 0.1119 0.378 Uiso 1 1 calc R . .
C30 C 0.902(2) 1.3830(17) 0.1973(12) 0.282(11) Uiso 1 1 d . . .
H30A H 0.9344 1.3300 0.2108 0.423 Uiso 1 1 calc R . .
H30B H 0.7960 1.3675 0.1873 0.423 Uiso 1 1 calc R . .
H30C H 0.9384 1.4507 0.2442 0.423 Uiso 1 1 calc R . .
C29 C 0.889(2) 1.4727(16) 0.1028(12) 0.270(11) Uiso 1 1 d . . .
H29A H 0.9124 1.4864 0.0546 0.405 Uiso 1 1 calc R . .
H29B H 0.9229 1.5360 0.1543 0.405 Uiso 1 1 calc R . .
H29C H 0.7840 1.4495 0.0966 0.405 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
I2 Cu2 2.6230(14) . ?
I2 Cu1 2.6589(14) . ?
I2 Cu2 2.7060(18) 2_886 ?
I1 Cu1 2.6020(14) . ?
I1 Cu2 2.6137(13) . ?
Cu2 N3 2.035(4) . ?
Cu2 Cu1 2.6522(15) . ?
Cu2 I2 2.7060(18) 2_886 ?
Cu2 Cu2 3.0179(19) 2_886 ?
Cu1 N6 2.044(4) 1_765 ?
Cu1 N2 2.048(4) 2_775 ?
S2 C4 1.731(6) . ?
S2 C6 1.829(7) . ?
S3 C4AA 1.763(6) . ?
S3 C8 1.825(6) . ?
S1 C22 1.759(5) . ?
S1 C10 1.843(6) . ?
C6 C12 1.493(8) . ?
N2 C2 1.325(9) . ?
N2 C1 1.336(10) . ?
N2 Cu1 2.048(4) 2_775 ?
N3 C19 1.340(6) . ?
N3 C20 1.341(7) . ?
N6 C24 1.340(7) . ?
N6 C25 1.341(8) . ?
N6 Cu1 2.044(4) 1_345 ?
C4 C5 1.390(10) . ?
C4 C3 1.429(11) . ?
C17 C12 1.377(7) . ?
C17 C16 1.403(7) . ?
C17 C7 1.575(8) . ?
C4AA C21 1.385(8) . ?
C4AA C18 1.392(8) . ?
C24 C23 1.406(8) . ?
C14 C13 1.389(7) . ?
C14 C15 1.439(6) . ?
C14 C10 1.526(8) . ?
C13 C12 1.424(8) . ?
C13 C11 1.508(7) . ?
C21 C20 1.390(8) . ?
C1 C5 1.368(9) . ?
C19 C18 1.372(7) . ?
C2 C3 1.395(9) . ?
C8 C16 1.507(6) . ?
C16 C15 1.402(7) . ?
C26 C25 1.364(8) . ?
C26 C22 1.382(8) . ?
C22 C23 1.361(9) . ?
C15 C9 1.517(7) . ?
S6 O2 1.550(17) . ?
S6 C29 1.58(2) . ?
S6 C30 1.71(2) . ?
S5 O1 1.47(2) . ?
S5 S4 1.87(3) . ?
S4 C28 1.67(3) . ?
S4 O1 2.02(3) . ?
S4 C27 2.18(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I2 Cu1 60.28(3) . . ?
Cu2 I2 Cu2 68.97(3) . 2_886 ?
Cu1 I2 Cu2 108.72(4) . 2_886 ?
Cu1 I1 Cu2 61.13(3) . . ?
N3 Cu2 I1 109.30(14) . . ?
N3 Cu2 I2 106.39(13) . . ?
I1 Cu2 I2 119.75(4) . . ?
N3 Cu2 Cu1 128.06(13) . . ?
I1 Cu2 Cu1 59.22(4) . . ?
I2 Cu2 Cu1 60.53(3) . . ?
N3 Cu2 I2 99.35(13) . 2_886 ?
I1 Cu2 I2 109.03(4) . 2_886 ?
I2 Cu2 I2 111.03(3) . 2_886 ?
Cu1 Cu2 I2 132.59(4) . 2_886 ?
N3 Cu2 Cu2 113.01(14) . 2_886 ?
I1 Cu2 Cu2 136.36(4) . 2_886 ?
I2 Cu2 Cu2 56.81(4) . 2_886 ?
Cu1 Cu2 Cu2 100.32(5) . 2_886 ?
I2 Cu2 Cu2 54.22(3) 2_886 2_886 ?
N6 Cu1 N2 106.42(19) 1_765 2_775 ?
N6 Cu1 I1 106.53(13) 1_765 . ?
N2 Cu1 I1 112.57(15) 2_775 . ?
N6 Cu1 Cu2 127.25(13) 1_765 . ?
N2 Cu1 Cu2 126.17(15) 2_775 . ?
I1 Cu1 Cu2 59.65(3) . . ?
N6 Cu1 I2 109.69(14) 1_765 . ?
N2 Cu1 I2 102.19(16) 2_775 . ?
I1 Cu1 I2 118.84(4) . . ?
Cu2 Cu1 I2 59.19(4) . . ?
C4 S2 C6 101.7(3) . . ?
C4AA S3 C8 103.6(3) . . ?
C22 S1 C10 103.7(3) . . ?
C12 C6 S2 108.5(5) . . ?
C2 N2 C1 116.1(5) . . ?
C2 N2 Cu1 121.3(5) . 2_775 ?
C1 N2 Cu1 122.0(4) . 2_775 ?
C19 N3 C20 116.3(4) . . ?
C19 N3 Cu2 120.9(3) . . ?
C20 N3 Cu2 122.4(3) . . ?
C24 N6 C25 114.8(4) . . ?
C24 N6 Cu1 122.4(4) . 1_345 ?
C25 N6 Cu1 122.2(3) . 1_345 ?
C5 C4 C3 115.4(6) . . ?
C5 C4 S2 120.6(6) . . ?
C3 C4 S2 123.9(5) . . ?
C12 C17 C16 122.6(5) . . ?
C12 C17 C7 118.6(5) . . ?
C16 C17 C7 118.8(4) . . ?
C21 C4AA C18 117.8(5) . . ?
C21 C4AA S3 118.4(5) . . ?
C18 C4AA S3 123.8(4) . . ?
N6 C24 C23 124.1(6) . . ?
C13 C14 C15 121.4(5) . . ?
C13 C14 C10 120.4(4) . . ?
C15 C14 C10 118.2(4) . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 C11 119.8(5) . . ?
C12 C13 C11 120.4(5) . . ?
C4AA C21 C20 119.0(6) . . ?
N2 C1 C5 123.5(7) . . ?
N3 C20 C21 123.6(5) . . ?
C1 C5 C4 121.7(8) . . ?
N3 C19 C18 124.2(5) . . ?
N2 C2 C3 125.5(7) . . ?
C16 C8 S3 107.8(4) . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 C8 119.5(4) . . ?
C17 C16 C8 120.5(5) . . ?
C17 C12 C13 118.5(5) . . ?
C17 C12 C6 120.8(5) . . ?
C13 C12 C6 120.6(5) . . ?
C25 C26 C22 119.5(6) . . ?
C19 C18 C4AA 119.1(5) . . ?
C23 C22 C26 117.9(5) . . ?
C23 C22 S1 123.6(4) . . ?
C26 C22 S1 118.5(4) . . ?
C2 C3 C4 117.7(7) . . ?
C14 C10 S1 108.0(4) . . ?
C16 C15 C14 117.6(4) . . ?
C16 C15 C9 120.6(4) . . ?
C14 C15 C9 121.9(5) . . ?
N6 C25 C26 124.8(5) . . ?
C22 C23 C24 118.7(5) . . ?
O2 S6 C29 97.6(11) . . ?
O2 S6 C30 100.8(11) . . ?
C29 S6 C30 95.8(12) . . ?
O1 S5 S4 73.2(12) . . ?
C28 S4 S5 58.3(10) . . ?
C28 S4 O1 84.7(13) . . ?
S5 S4 O1 44.4(9) . . ?
C28 S4 C27 88.4(15) . . ?
S5 S4 C27 48.7(9) . . ?
O1 S4 C27 78.8(12) . . ?
S5 O1 S4 62.4(12) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.47
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.384
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.210
####################################################################### 
# 
# 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_PCN-41(DMA)
_database_code_depnum_ccdc_archive 'CCDC 1541830'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H45 Cu2 I2 N5 O2 S3'
_chemical_formula_sum            'C35 H45 Cu2 I2 N5 O2 S3'
_chemical_formula_weight         1044.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.252(4)
_cell_length_b                   14.347(7)
_cell_length_c                   17.158(8)
_cell_angle_alpha                113.914(6)
_cell_angle_beta                 91.450(6)
_cell_angle_gamma                99.705(5)
_cell_volume                     2041.1(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8829
_cell_measurement_theta_min      1.30
_cell_measurement_theta_max      28.25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.745
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12881
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.305
_diffrn_reflns_theta_max         28.251
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             8829
_reflns_number_gt                5522
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1109P)²+0.4789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8829
_refine_ls_number_parameters     390
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.2102
_refine_ls_wR_factor_gt          0.1806
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001

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 -0.28061(3) -0.62288(2) 0.11358(2) 0.03913(8) Uani 1 1 d . . . . .
I2 I -0.39859(3) -0.58179(2) -0.11521(2) 0.03857(8) Uani 1 1 d . . . . .
Cu5 Cu -0.36947(5) -0.49570(4) 0.05797(4) 0.03821(15) Uani 1 1 d . . . . .
Cu6 Cu -0.51108(6) -0.54712(4) 0.17215(4) 0.04099(16) Uani 1 1 d . . . . .
S1 S 0.17202(11) -0.11287(8) 0.09833(8) 0.0434(3) Uani 1 1 d . . . . .
S3 S 0.94529(12) 0.07757(8) 0.14497(9) 0.0527(4) Uani 1 1 d . . . . .
S5 S 0.4332(2) 0.27490(12) 0.40758(10) 0.0783(5) Uani 1 1 d . . . . .
N7 N 1.3210(4) 0.3314(2) 0.1527(2) 0.0357(10) Uani 1 1 d . . . . .
N9 N -0.2009(4) -0.3734(2) 0.0808(2) 0.0400(11) Uani 1 1 d . . . . .
C12 C 1.3396(4) 0.2564(3) 0.1741(3) 0.0355(12) Uani 1 1 d . . . . .
H12 H 1.4348 0.2560 0.1925 0.043 Uiso 1 1 calc R U . . .
C14 C 1.2283(5) 0.1777(3) 0.1714(3) 0.0362(12) Uani 1 1 d . . . . .
H14 H 1.2489 0.1264 0.1875 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5585(4) -0.0153(3) 0.1277(3) 0.0346(12) Uani 1 1 d . . . . .
C18 C 0.3396(4) -0.1443(3) 0.1322(3) 0.0431(13) Uani 1 1 d . . . . .
H18A H 0.3191 -0.1749 0.1728 0.052 Uiso 1 1 calc R U . . .
H18B H 0.3769 -0.1935 0.0831 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6572(5) 0.0786(3) 0.1674(3) 0.0388(12) Uani 1 1 d . . . . .
N21 N 0.4731(5) 0.4559(3) 0.6974(3) 0.0577(14) Uani 1 1 d . . . . .
C23 C 0.0329(4) -0.2161(3) 0.0927(3) 0.0401(13) Uani 1 1 d . . . . .
C24 C 0.0582(4) -0.3096(3) 0.0869(3) 0.0395(12) Uani 1 1 d . . . . .
H24 H 0.1534 -0.3227 0.0856 0.047 Uiso 1 1 calc R U . . .
C25 C 1.0859(4) 0.1761(3) 0.1443(3) 0.0396(12) Uani 1 1 d . . . . .
C27 C 0.7749(4) 0.1137(3) 0.1233(3) 0.0480(13) Uani 1 1 d . . . . .
H27A H 0.7899 0.1886 0.1430 0.058 Uiso 1 1 calc R U . . .
H27B H 0.7458 0.0822 0.0620 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4489(4) -0.0458(3) 0.1726(3) 0.0347(12) Uani 1 1 d . . . . .
C30 C 1.1832(5) 0.3270(3) 0.1230(3) 0.0484(13) Uani 1 1 d . . . . .
H30 H 1.1669 0.3771 0.1043 0.058 Uiso 1 1 calc R U . . .
C35 C 0.5717(5) -0.0893(3) 0.0361(3) 0.0437(14) Uani 1 1 d . . . . .
H35A H 0.6579 -0.0621 0.0163 0.066 Uiso 1 1 calc R U . . .
H35B H 0.4858 -0.0967 -0.0001 0.066 Uiso 1 1 calc R U . . .
H35C H 0.5797 -0.1560 0.0344 0.066 Uiso 1 1 calc R U . . .
C37 C 0.4392(5) 0.0199(3) 0.2595(3) 0.0481(14) Uani 1 1 d . . . . .
C38 C -0.0607(5) -0.3842(3) 0.0829(3) 0.0444(14) Uani 1 1 d . . . . .
H38 H -0.0418 -0.4465 0.0816 0.053 Uiso 1 1 calc R U . . .
C39 C 0.6505(5) 0.1436(3) 0.2525(3) 0.0462(14) Uani 1 1 d . . . . .
C42 C 1.0647(5) 0.2519(3) 0.1188(3) 0.0504(14) Uani 1 1 d . . . . .
H42 H 0.9709 0.2528 0.0986 0.061 Uiso 1 1 calc R U . . .
C43 C 0.5442(6) 0.1121(4) 0.2999(3) 0.0487(15) Uani 1 1 d . . . . .
C47 C -0.2246(5) -0.2836(3) 0.0849(4) 0.0560(17) Uani 1 1 d . . . . .
H47 H -0.3216 -0.2748 0.0822 0.067 Uiso 1 1 calc R U . . .
C48 C 0.5426(6) 0.1791(4) 0.3935(3) 0.0621(18) Uani 1 1 d . . . . .
H48A H 0.6426 0.2132 0.4191 0.074 Uiso 1 1 calc R U . . .
H48B H 0.5029 0.1361 0.4223 0.074 Uiso 1 1 calc R U . . .
C52 C 0.3233(6) -0.0098(4) 0.3110(4) 0.071(2) Uani 1 1 d . . . . .
H52A H 0.2363 -0.0516 0.2734 0.106 Uiso 1 1 calc R U . . .
H52B H 0.2993 0.0521 0.3537 0.106 Uiso 1 1 calc R U . . .
H52C H 0.3611 -0.0485 0.3384 0.106 Uiso 1 1 calc R U . . .
C53 C 0.7574(6) 0.2468(4) 0.2978(4) 0.0609(19) Uani 1 1 d . . . . .
H53A H 0.8567 0.2358 0.2917 0.091 Uiso 1 1 calc R U . . .
H53B H 0.7429 0.2767 0.3575 0.091 Uiso 1 1 calc R U . . .
H53C H 0.7399 0.2933 0.2727 0.091 Uiso 1 1 calc R U . . .
C54 C -0.1122(5) -0.2008(3) 0.0932(4) 0.0618(18) Uani 1 1 d . . . . .
H54 H -0.1334 -0.1374 0.0989 0.074 Uiso 1 1 calc R U . . .
C60 C 0.4003(7) 0.4810(4) 0.6430(3) 0.0718(18) Uani 1 1 d . . . . .
H60 H 0.3560 0.5386 0.6661 0.086 Uiso 1 1 calc R U . . .
C62 C 0.4530(7) 0.3419(4) 0.5193(4) 0.069(2) Uani 1 1 d . . . . .
C71 C 0.3863(8) 0.4289(5) 0.5565(4) 0.094(2) Uani 1 1 d . . . . .
H71 H 0.3332 0.4503 0.5222 0.113 Uiso 1 1 calc R U . . .
C73 C 0.5300(7) 0.3175(5) 0.5743(4) 0.083(2) Uani 1 1 d . . . . .
H73 H 0.5797 0.2625 0.5529 0.100 Uiso 1 1 calc R U . . .
C77 C 0.5353(8) 0.3746(5) 0.6629(4) 0.096(2) Uani 1 1 d . . . . .
H77 H 0.5851 0.3540 0.6991 0.116 Uiso 1 1 calc R U . . .
C1 C 0.1754(15) 0.5520(9) 0.4991(9) 0.376(6) Uani 1 1 d D . . . .
C4 C 0.0955(14) 0.5066(6) 0.3676(7) 0.376(6) Uani 1 1 d D . . . .
N6 N 0.8027(9) 0.8859(7) 0.3415(9) 0.427(5) Uani 1 1 d D . . . .
O7 O 0.1514(11) 0.4298(7) 0.3493(10) 0.376(6) Uani 1 1 d D . . . .
C8 C 0.6453(12) 0.8744(15) 0.3240(11) 0.427(5) Uani 1 1 d D . . . .
H8A H 0.6255 0.8857 0.2737 0.641 Uiso 1 1 calc R U . . .
H8B H 0.6089 0.9243 0.3720 0.641 Uiso 1 1 calc R U . . .
H8C H 0.5972 0.8055 0.3149 0.641 Uiso 1 1 calc R U . . .
N10 N 0.0904(12) 0.5926(6) 0.4500(6) 0.376(6) Uani 1 1 d D . . . .
C11 C 0.0414(15) 0.6901(8) 0.4655(13) 0.376(6) Uani 1 1 d D . . . .
H11A H -0.0284 0.7017 0.5072 0.563 Uiso 1 1 calc R U . . .
H11B H -0.0041 0.6858 0.4129 0.563 Uiso 1 1 calc R U . . .
H11C H 0.1248 0.7467 0.4865 0.563 Uiso 1 1 calc R U . . .
C13 C 0.8873(16) 1.0399(8) 0.3604(10) 0.427(5) Uani 1 1 d D . . . .
H13A H 0.8714 1.0306 0.3019 0.641 Uiso 1 1 calc R U . . .
H13B H 0.9525 1.1052 0.3929 0.641 Uiso 1 1 calc R U . . .
H13C H 0.7948 1.0393 0.3844 0.641 Uiso 1 1 calc R U . . .
C2 C 0.0566(17) 0.5706(8) 0.3242(8) 0.376(6) Uani 1 1 d D . . . .
H2A H 0.0776 0.5409 0.2655 0.563 Uiso 1 1 calc R U . . .
H2B H 0.1134 0.6400 0.3526 0.563 Uiso 1 1 calc R U . . .
H2C H -0.0465 0.5726 0.3261 0.563 Uiso 1 1 calc R U . . .
O16 O 1.0552(12) 0.9130(9) 0.3834(7) 0.427(5) Uani 1 1 d D . . . .
C17 C 0.8284(19) 0.7767(8) 0.3239(10) 0.427(5) Uani 1 1 d D . . . .
H17A H 0.8069 0.7617 0.3725 0.641 Uiso 1 1 calc R U . . .
H17B H 0.9294 0.7734 0.3138 0.641 Uiso 1 1 calc R U . . .
H17C H 0.7650 0.7266 0.2743 0.641 Uiso 1 1 calc R U . . .
C3 C 0.9554(10) 0.9525(7) 0.3633(9) 0.427(5) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu6 2.5966(11) . ?
I1 Cu5 2.6065(11) . ?
I2 Cu5 2.6137(11) 2_445 ?
I2 Cu6 2.6492(11) 2_445 ?
I2 Cu5 2.7018(14) . ?
Cu5 N9 2.038(3) . ?
Cu5 I2 2.6136(10) 2_445 ?
Cu5 Cu6 2.6598(12) . ?
Cu5 Cu5 3.0435(15) 2_445 ?
Cu6 N7 2.038(3) 1_345 ?
Cu6 N21 2.067(4) 2_556 ?
Cu6 I2 2.6492(11) 2_445 ?
S1 C23 1.759(4) . ?
S1 C18 1.829(5) . ?
S3 C25 1.757(4) . ?
S3 C27 1.815(5) . ?
S5 C62 1.749(6) . ?
S5 C48 1.784(6) . ?
N7 C12 1.304(6) . ?
N7 C30 1.343(6) . ?
N7 Cu6 2.038(3) 1_765 ?
N9 C47 1.317(6) . ?
N9 C38 1.333(5) . ?
C12 C14 1.379(6) . ?
C12 H12 0.9300 . ?
C14 C25 1.379(6) . ?
C14 H14 0.9300 . ?
C15 C19 1.387(5) . ?
C15 C28 1.406(6) . ?
C15 C35 1.521(6) . ?
C18 C28 1.480(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C39 1.388(6) . ?
C19 C27 1.476(7) . ?
N21 C77 1.314(7) . ?
N21 C60 1.333(8) . ?
N21 Cu6 2.067(4) 2_556 ?
C23 C24 1.365(6) . ?
C23 C54 1.397(6) . ?
C24 C38 1.379(6) . ?
C24 H24 0.9300 . ?
C25 C42 1.366(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C37 1.420(6) . ?
C30 C42 1.379(6) . ?
C30 H30 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 C43 1.401(6) . ?
C37 C52 1.520(8) . ?
C38 H38 0.9300 . ?
C39 C43 1.422(7) . ?
C39 C53 1.520(6) . ?
C42 H42 0.9300 . ?
C43 C48 1.502(7) . ?
C47 C54 1.397(6) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54 0.9300 . ?
C60 C71 1.355(8) . ?
C60 H60 0.9300 . ?
C62 C73 1.356(9) . ?
C62 C71 1.408(9) . ?
C71 H71 0.9300 . ?
C73 C77 1.400(8) . ?
C73 H73 0.9300 . ?
C77 H77 0.9300 . ?
C1 N10 1.477(15) . ?
C4 O7 1.224(12) . ?
C4 N10 1.461(11) . ?
C4 C2 1.477(14) . ?
N6 C8 1.447(12) . ?
N6 C3 1.510(11) . ?
N6 C17 1.532(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N10 C11 1.468(13) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C3 1.511(14) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
O16 C3 1.270(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
Cu6 I1 Cu5 61.49(3) . . ?
Cu5 I2 Cu6 60.71(3) 2_445 2_445 ?
Cu5 I2 Cu5 69.84(2) 2_445 . ?
Cu6 I2 Cu5 109.78(3) 2_445 . ?
N9 Cu5 I1 109.16(12) . . ?
N9 Cu5 I2 107.04(10) . 2_445 ?
I1 Cu5 I2 119.38(3) . 2_445 ?
N9 Cu5 Cu6 127.88(12) . . ?
I1 Cu5 Cu6 59.07(3) . . ?
I2 Cu5 Cu6 60.30(3) 2_445 . ?
N9 Cu5 I2 99.60(12) . . ?
I1 Cu5 I2 109.63(3) . . ?
I2 Cu5 I2 110.16(3) 2_445 . ?
Cu6 Cu5 I2 132.52(3) . . ?
N9 Cu5 Cu5 113.57(12) . 2_445 ?
I1 Cu5 Cu5 136.02(3) . 2_445 ?
I2 Cu5 Cu5 56.44(3) 2_445 2_445 ?
Cu6 Cu5 Cu5 100.05(4) . 2_445 ?
I2 Cu5 Cu5 53.72(3) . 2_445 ?
N7 Cu6 N21 107.67(17) 1_345 2_556 ?
N7 Cu6 I1 107.81(10) 1_345 . ?
N21 Cu6 I1 110.95(13) 2_556 . ?
N7 Cu6 I2 110.01(12) 1_345 2_445 ?
N21 Cu6 I2 101.47(14) 2_556 2_445 ?
I1 Cu6 I2 118.42(3) . 2_445 ?
N7 Cu6 Cu5 129.39(11) 1_345 . ?
N21 Cu6 Cu5 122.78(13) 2_556 . ?
I1 Cu6 Cu5 59.44(3) . . ?
I2 Cu6 Cu5 58.98(3) 2_445 . ?
C23 S1 C18 103.3(2) . . ?
C25 S3 C27 105.0(2) . . ?
C62 S5 C48 101.2(3) . . ?
C12 N7 C30 116.0(4) . . ?
C12 N7 Cu6 121.4(3) . 1_765 ?
C30 N7 Cu6 122.5(3) . 1_765 ?
C47 N9 C38 116.5(4) . . ?
C47 N9 Cu5 121.9(3) . . ?
C38 N9 Cu5 121.2(3) . . ?
N7 C12 C14 124.7(4) . . ?
N7 C12 H12 117.6 . . ?
C14 C12 H12 117.6 . . ?
C25 C14 C12 119.0(4) . . ?
C25 C14 H14 120.5 . . ?
C12 C14 H14 120.5 . . ?
C19 C15 C28 120.6(4) . . ?
C19 C15 C35 120.5(4) . . ?
C28 C15 C35 118.8(3) . . ?
C28 C18 S1 107.0(3) . . ?
C28 C18 H18A 110.3 . . ?
S1 C18 H18A 110.3 . . ?
C28 C18 H18B 110.3 . . ?
S1 C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
C39 C19 C15 120.6(4) . . ?
C39 C19 C27 116.8(3) . . ?
C15 C19 C27 122.6(4) . . ?
C77 N21 C60 116.2(5) . . ?
C77 N21 Cu6 120.1(4) . 2_556 ?
C60 N21 Cu6 123.3(3) . 2_556 ?
C24 C23 C54 118.6(4) . . ?
C24 C23 S1 124.2(3) . . ?
C54 C23 S1 117.3(4) . . ?
C23 C24 C38 118.4(4) . . ?
C23 C24 H24 120.8 . . ?
C38 C24 H24 120.8 . . ?
C42 C25 C14 117.3(4) . . ?
C42 C25 S3 124.7(3) . . ?
C14 C25 S3 118.1(4) . . ?
C19 C27 S3 110.1(4) . . ?
C19 C27 H27A 109.6 . . ?
S3 C27 H27A 109.6 . . ?
C19 C27 H27B 109.6 . . ?
S3 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C15 C28 C37 119.8(3) . . ?
C15 C28 C18 122.4(4) . . ?
C37 C28 C18 117.8(4) . . ?
N7 C30 C42 123.4(5) . . ?
N7 C30 H30 118.3 . . ?
C42 C30 H30 118.3 . . ?
C15 C35 H35A 109.5 . . ?
C15 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C15 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C43 C37 C28 118.8(4) . . ?
C43 C37 C52 119.3(4) . . ?
C28 C37 C52 121.8(4) . . ?
N9 C38 C24 124.6(4) . . ?
N9 C38 H38 117.7 . . ?
C24 C38 H38 117.7 . . ?
C19 C39 C43 119.6(4) . . ?
C19 C39 C53 121.7(5) . . ?
C43 C39 C53 118.7(4) . . ?
C25 C42 C30 119.6(4) . . ?
C25 C42 H42 120.2 . . ?
C30 C42 H42 120.2 . . ?
C37 C43 C39 120.4(4) . . ?
C37 C43 C48 119.8(5) . . ?
C39 C43 C48 119.8(4) . . ?
N9 C47 C54 123.8(4) . . ?
N9 C47 H47 118.1 . . ?
C54 C47 H47 118.1 . . ?
C43 C48 S5 110.7(4) . . ?
C43 C48 H48A 109.5 . . ?
S5 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
S5 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C37 C52 H52A 109.5 . . ?
C37 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C37 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C39 C53 H53A 109.5 . . ?
C39 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C39 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C54 C23 118.0(4) . . ?
C47 C54 H54 121.0 . . ?
C23 C54 H54 121.0 . . ?
N21 C60 C71 124.9(6) . . ?
N21 C60 H60 117.6 . . ?
C71 C60 H60 117.6 . . ?
C73 C62 C71 116.2(5) . . ?
C73 C62 S5 125.1(5) . . ?
C71 C62 S5 118.6(5) . . ?
C60 C71 C62 119.1(6) . . ?
C60 C71 H71 120.4 . . ?
C62 C71 H71 120.4 . . ?
C62 C73 C77 120.4(6) . . ?
C62 C73 H73 119.8 . . ?
C77 C73 H73 119.8 . . ?
N21 C77 C73 123.1(7) . . ?
N21 C77 H77 118.5 . . ?
C73 C77 H77 118.5 . . ?
O7 C4 N10 131.0(13) . . ?
O7 C4 C2 136.9(13) . . ?
N10 C4 C2 89.0(8) . . ?
C8 N6 C3 149.8(12) . . ?
C8 N6 C17 105.6(12) . . ?
C3 N6 C17 104.5(9) . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 N10 C11 127.7(12) . . ?
C4 N10 C1 94.1(8) . . ?
C11 N10 C1 137.1(11) . . ?
N10 C11 H11A 109.5 . . ?
N10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O16 C3 N6 114.9(10) . . ?
O16 C3 C13 155.4(10) . . ?
N6 C3 C13 88.3(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C30 N7 C12 C14 -2.7(6) . . . . ?
Cu6 N7 C12 C14 172.8(3) 1_765 . . . ?
N7 C12 C14 C25 0.0(6) . . . . ?
C23 S1 C18 C28 -157.1(3) . . . . ?
C28 C15 C19 C39 0.7(7) . . . . ?
C35 C15 C19 C39 -176.3(4) . . . . ?
C28 C15 C19 C27 179.5(4) . . . . ?
C35 C15 C19 C27 2.4(7) . . . . ?
C18 S1 C23 C24 -19.2(5) . . . . ?
C18 S1 C23 C54 161.6(4) . . . . ?
C54 C23 C24 C38 -0.8(7) . . . . ?
S1 C23 C24 C38 180.0(4) . . . . ?
C12 C14 C25 C42 2.2(6) . . . . ?
C12 C14 C25 S3 -177.9(3) . . . . ?
C27 S3 C25 C42 -9.3(5) . . . . ?
C27 S3 C25 C14 170.7(3) . . . . ?
C39 C19 C27 S3 84.4(5) . . . . ?
C15 C19 C27 S3 -94.4(5) . . . . ?
C25 S3 C27 C19 -148.1(3) . . . . ?
C19 C15 C28 C37 -0.2(7) . . . . ?
C35 C15 C28 C37 176.9(4) . . . . ?
C19 C15 C28 C18 178.8(4) . . . . ?
C35 C15 C28 C18 -4.1(7) . . . . ?
S1 C18 C28 C15 -97.2(4) . . . . ?
S1 C18 C28 C37 81.8(5) . . . . ?
C12 N7 C30 C42 3.3(7) . . . . ?
Cu6 N7 C30 C42 -172.2(4) 1_765 . . . ?
C15 C28 C37 C43 -2.9(7) . . . . ?
C18 C28 C37 C43 178.1(5) . . . . ?
C15 C28 C37 C52 -179.6(5) . . . . ?
C18 C28 C37 C52 1.3(7) . . . . ?
C47 N9 C38 C24 -1.7(7) . . . . ?
Cu5 N9 C38 C24 171.2(4) . . . . ?
C23 C24 C38 N9 2.8(8) . . . . ?
C15 C19 C39 C43 1.8(7) . . . . ?
C27 C19 C39 C43 -177.0(5) . . . . ?
C15 C19 C39 C53 179.9(5) . . . . ?
C27 C19 C39 C53 1.1(7) . . . . ?
C14 C25 C42 C30 -1.6(7) . . . . ?
S3 C25 C42 C30 178.4(4) . . . . ?
N7 C30 C42 C25 -1.2(7) . . . . ?
C28 C37 C43 C39 5.4(8) . . . . ?
C52 C37 C43 C39 -177.7(5) . . . . ?
C28 C37 C43 C48 -175.8(5) . . . . ?
C52 C37 C43 C48 1.1(8) . . . . ?
C19 C39 C43 C37 -4.9(8) . . . . ?
C53 C39 C43 C37 176.9(5) . . . . ?
C19 C39 C43 C48 176.3(5) . . . . ?
C53 C39 C43 C48 -1.9(8) . . . . ?
C38 N9 C47 C54 -1.5(8) . . . . ?
Cu5 N9 C47 C54 -174.4(4) . . . . ?
C37 C43 C48 S5 -91.7(6) . . . . ?
C39 C43 C48 S5 87.1(5) . . . . ?
C62 S5 C48 C43 -178.9(4) . . . . ?
N9 C47 C54 C23 3.4(9) . . . . ?
C24 C23 C54 C47 -2.0(8) . . . . ?
S1 C23 C54 C47 177.3(4) . . . . ?
C77 N21 C60 C71 0.4(9) . . . . ?
Cu6 N21 C60 C71 173.0(5) 2_556 . . . ?
C48 S5 C62 C73 -2.1(7) . . . . ?
C48 S5 C62 C71 177.1(5) . . . . ?
N21 C60 C71 C62 -0.5(11) . . . . ?
C73 C62 C71 C60 -1.0(10) . . . . ?
S5 C62 C71 C60 179.7(5) . . . . ?
C71 C62 C73 C77 2.7(10) . . . . ?
S5 C62 C73 C77 -178.1(5) . . . . ?
C60 N21 C77 C73 1.4(10) . . . . ?
Cu6 N21 C77 C73 -171.5(5) 2_556 . . . ?
C62 C73 C77 N21 -3.0(11) . . . . ?
O7 C4 N10 C11 169.6(14) . . . . ?
C2 C4 N10 C11 7.2(16) . . . . ?
O7 C4 N10 C1 0.3(18) . . . . ?
C2 C4 N10 C1 -162.1(11) . . . . ?
C8 N6 C3 O16 169(2) . . . . ?
C17 N6 C3 O16 -17.4(17) . . . . ?
C8 N6 C3 C13 -2(3) . . . . ?
C17 N6 C3 C13 171.1(13) . . . . ?

_refine_diff_density_max         2.299
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.208



