# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Kumar Biradha'
_publ_contact_author_email       KBIRADHA@YAHOO.COM

_publ_section_title              
;
Robust Hydrogen Bonding Synthon in One-dimensional
and Two-dimensional Coordination Polymers of Pyridine Appended Reverse
Amides and Amides
;
loop_
_publ_author_name
'Kumar Biradha'
'Lalit Rajput'

# Attachment 'kblr.cif'

data_3a
_database_code_depnum_ccdc_archive 'CCDC 720551'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H52 Cu I4 N10 O4 S2'
_chemical_formula_weight         1492.28

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.008(4)
_cell_length_b                   10.139(5)
_cell_length_c                   16.671(8)
_cell_angle_alpha                92.822(15)
_cell_angle_beta                 104.167(15)
_cell_angle_gamma                109.238(14)
_cell_volume                     1379.7(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4446
_cell_measurement_theta_min      1.27
_cell_measurement_theta_max      25

_exptl_crystal_description       plates
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             727
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_process_details   sadabs

_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-APEX-2 CCD area detector'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9735
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4446
_reflns_number_gt                2692
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The low value for data completeness (0.92) is due to the weak diffraction of the crystal.
;

_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)+(0.0598P)²+1.4163P] 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         4446
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.0000 0.0000 0.0409(4) Uani 1 2 d S . .
I1 I 0.42566(8) 0.19796(6) 0.45665(4) 0.0626(3) Uani 1 1 d . . .
I2 I 1.00011(11) 0.54409(10) 0.83040(5) 0.1115(4) Uani 1 1 d . . .
S100 S 0.0784(4) 0.0314(3) 0.28766(14) 0.0775(9) Uani 1 1 d . . .
N100 N -0.0206(8) -0.0091(7) 0.1156(4) 0.0455(17) Uani 1 1 d . . .
C100 C 0.0215(10) 0.0082(7) 0.1872(5) 0.040(2) Uani 1 1 d . . .
N11 N 0.1689(7) 0.2039(6) 0.0385(3) 0.0354(15) Uani 1 1 d . . .
N21 N 0.5208(8) 0.4043(6) 0.2138(4) 0.0447(18) Uani 1 1 d . . .
H21 H 0.5320 0.3321 0.2359 0.054 Uiso 1 1 calc R . .
N31 N 1.7762(8) 1.0989(6) 0.9623(4) 0.0445(18) Uani 1 1 d . . .
O21 O 0.6103(7) 0.6434(5) 0.2328(4) 0.0661(19) Uani 1 1 d . . .
O28 O 1.4288(7) 0.8626(5) 0.7535(3) 0.0582(17) Uani 1 1 d . . .
C11 C 0.4027(10) 0.3786(7) 0.1361(5) 0.042(2) Uani 1 1 d . . .
C12 C 0.2853(9) 0.2425(7) 0.1109(4) 0.0344(19) Uani 1 1 d . . .
H12 H 0.2888 0.1755 0.1467 0.041 Uiso 1 1 calc R . .
C13 C 0.1612(11) 0.2999(8) -0.0115(5) 0.053(2) Uani 1 1 d . . .
H13 H 0.0792 0.2751 -0.0618 0.064 Uiso 1 1 calc R . .
C14 C 0.2720(12) 0.4359(9) 0.0093(6) 0.075(3) Uani 1 1 d . . .
H14 H 0.2635 0.5015 -0.0270 0.090 Uiso 1 1 calc R . .
C15 C 0.3943(12) 0.4758(9) 0.0825(5) 0.073(3) Uani 1 1 d . . .
H15 H 0.4705 0.5672 0.0958 0.088 Uiso 1 1 calc R . .
N22 N 1.4331(8) 1.0834(6) 0.7841(4) 0.0422(17) Uani 1 1 d . . .
H22 H 1.4003 1.1493 0.7652 0.051 Uiso 1 1 calc R . .
C21 C 0.6197(10) 0.5357(7) 0.2572(5) 0.040(2) Uani 1 1 d . . .
C22 C 0.7369(10) 0.5301(8) 0.3379(5) 0.051(2) Uani 1 1 d . . .
H22A H 0.8121 0.4876 0.3254 0.061 Uiso 1 1 calc . . .
H22B H 0.6756 0.4705 0.3712 0.061 Uiso 1 1 calc . . .
C23 C 0.8340(10) 0.6747(8) 0.3884(5) 0.050(2) Uani 1 1 d . . .
H23A H 0.7587 0.7176 0.4004 0.060 Uiso 1 1 calc . . .
H23B H 0.8962 0.7339 0.3554 0.060 Uiso 1 1 calc . . .
C24 C 0.9512(10) 0.6693(7) 0.4707(5) 0.045(2) Uani 1 1 d . . .
H24A H 0.8885 0.6123 0.5044 0.054 Uiso 1 1 calc . . .
H24B H 1.0242 0.6236 0.4588 0.054 Uiso 1 1 calc . . .
C25 C 1.0527(11) 0.8140(8) 0.5205(5) 0.053(2) Uani 1 1 d . . .
H25A H 1.1154 0.8704 0.4866 0.063 Uiso 1 1 calc . . .
H25B H 0.9791 0.8597 0.5315 0.063 Uiso 1 1 calc . . .
C26 C 1.1676(9) 0.8131(7) 0.6016(5) 0.0378(19) Uani 1 1 d . . .
H26A H 1.2337 0.7589 0.5915 0.045 Uiso 1 1 calc . . .
H26B H 1.1043 0.7656 0.6380 0.045 Uiso 1 1 calc . . .
C27 C 1.2798(10) 0.9581(8) 0.6461(5) 0.045(2) Uani 1 1 d . . .
H27A H 1.2140 1.0156 0.6503 0.054 Uiso 1 1 calc . . .
H27B H 1.3515 1.0012 0.6123 0.054 Uiso 1 1 calc . . .
C28 C 1.3839(10) 0.9604(8) 0.7326(5) 0.045(2) Uani 1 1 d . . .
C31 C 1.5342(9) 1.1106(7) 0.8665(5) 0.0355(19) Uani 1 1 d . . .
C32 C 1.6794(9) 1.0840(7) 0.8848(4) 0.0336(18) Uani 1 1 d . . .
H32 H 1.7116 1.0539 0.8405 0.040 Uiso 1 1 calc R . .
C33 C 1.7250(11) 1.1456(8) 1.0252(5) 0.047(2) Uani 1 1 d . . .
H33 H 1.7876 1.1540 1.0798 0.057 Uiso 1 1 calc R . .
C34 C 1.5883(11) 1.1805(8) 1.0131(5) 0.047(2) Uani 1 1 d . . .
H34 H 1.5623 1.2167 1.0580 0.056 Uiso 1 1 calc R . .
C35 C 1.4892(11) 1.1609(8) 0.9326(5) 0.051(2) Uani 1 1 d . . .
H35 H 1.3933 1.1810 0.9226 0.062 Uiso 1 1 calc R . .
C41 C 0.5993(10) 0.2988(8) 0.5710(5) 0.051(2) Uani 1 1 d . . .
C42 C 0.6326(12) 0.4401(9) 0.5944(5) 0.063(3) Uani 1 1 d . . .
H42 H 0.5771 0.4887 0.5604 0.076 Uiso 1 1 calc R . .
C43 C 0.7485(12) 0.5094(9) 0.6683(6) 0.072(3) Uani 1 1 d . . .
H43 H 0.7745 0.6055 0.6833 0.087 Uiso 1 1 calc R . .
C44 C 0.8247(11) 0.4357(10) 0.7194(5) 0.059(3) Uani 1 1 d . . .
C45 C 0.7938(12) 0.2944(10) 0.6954(6) 0.067(3) Uani 1 1 d . . .
H45 H 0.8496 0.2461 0.7293 0.081 Uiso 1 1 calc R . .
C46 C 0.6800(12) 0.2258(9) 0.6209(6) 0.065(3) Uani 1 1 d . . .
H46 H 0.6579 0.1307 0.6045 0.078 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 1.985(7) 2 ?
Cu1 N100 1.985(7) . ?
Cu1 N11 2.078(6) . ?
Cu1 N11 2.078(6) 2 ?
I1 C41 2.102(8) . ?
I2 C44 2.086(9) . ?
S100 C100 1.607(8) . ?
N100 C100 1.146(9) . ?
N11 C12 1.332(8) . ?
N11 C13 1.319(9) . ?
N21 C21 1.378(9) . ?
N21 C11 1.409(9) . ?
N31 C32 1.340(9) . ?
N31 C33 1.366(10) . ?
O21 C21 1.206(8) . ?
O28 C28 1.224(8) . ?
C11 C15 1.370(10) . ?
C11 C12 1.401(10) . ?
C13 C14 1.376(11) . ?
C14 C15 1.367(11) . ?
N22 C28 1.354(9) . ?
N22 C31 1.406(9) . ?
C21 C22 1.510(10) . ?
C22 C23 1.515(11) . ?
C23 C24 1.528(10) . ?
C24 C25 1.518(10) . ?
C25 C26 1.491(10) . ?
C26 C27 1.510(10) . ?
C27 C28 1.509(10) . ?
C31 C32 1.386(10) . ?
C31 C35 1.392(11) . ?
C33 C34 1.362(11) . ?
C34 C35 1.382(11) . ?
C41 C42 1.378(11) . ?
C41 C46 1.374(11) . ?
C42 C43 1.380(12) . ?
C43 C44 1.367(11) . ?
C44 C45 1.384(12) . ?
C45 C46 1.378(12) . ?

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
N100 Cu1 N100 180.0(4) 2 . ?
N100 Cu1 N11 90.8(2) 2 . ?
N100 Cu1 N11 89.2(2) . . ?
N100 Cu1 N11 89.2(2) 2 2 ?
N100 Cu1 N11 90.8(2) . 2 ?
N11 Cu1 N11 180.0(2) . 2 ?
C100 N100 Cu1 157.5(7) . . ?
N100 C100 S100 179.4(9) . . ?
C12 N11 C13 118.3(6) . . ?
C12 N11 Cu1 123.3(5) . . ?
C13 N11 Cu1 118.5(5) . . ?
C21 N21 C11 125.3(6) . . ?
C32 N31 C33 115.7(7) . . ?
C15 C11 C12 117.1(7) . . ?
C15 C11 N21 125.3(7) . . ?
C12 C11 N21 117.6(6) . . ?
N11 C12 C11 123.6(6) . . ?
N11 C13 C14 121.4(7) . . ?
C15 C14 C13 120.9(8) . . ?
C14 C15 C11 118.8(8) . . ?
C28 N22 C31 124.5(6) . . ?
O21 C21 N21 122.5(7) . . ?
O21 C21 C22 124.1(6) . . ?
N21 C21 C22 113.4(6) . . ?
C21 C22 C23 112.6(6) . . ?
C22 C23 C24 112.8(6) . . ?
C25 C24 C23 113.1(6) . . ?
C26 C25 C24 114.7(6) . . ?
C25 C26 C27 114.0(6) . . ?
C26 C27 C28 114.8(6) . . ?
O28 C28 N22 122.1(7) . . ?
O28 C28 C27 123.1(7) . . ?
N22 C28 C27 114.6(6) . . ?
C32 C31 C35 117.9(7) . . ?
C32 C31 N22 121.0(7) . . ?
C35 C31 N22 121.1(7) . . ?
N31 C32 C31 124.1(7) . . ?
C34 C33 N31 124.4(7) . . ?
C33 C34 C35 118.4(8) . . ?
C34 C35 C31 119.4(7) . . ?
C42 C41 C46 120.6(8) . . ?
C42 C41 I1 118.8(6) . . ?
C46 C41 I1 120.6(6) . . ?
C41 C42 C43 119.9(8) . . ?
C44 C43 C42 119.6(8) . . ?
C43 C44 C45 120.6(8) . . ?
C43 C44 I2 118.5(7) . . ?
C45 C44 I2 120.7(6) . . ?
C44 C45 C46 119.7(8) . . ?
C41 C46 C45 119.5(8) . . ?

_diffrn_measured_fraction_theta_max 0.915
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.915
_refine_diff_density_max         0.873
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.120

data_3b
_database_code_depnum_ccdc_archive 'CCDC 720552'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H52 Br4 Cu N10 O4 S2'
_chemical_formula_weight         1304.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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                   9.1064(12)
_cell_length_b                   10.0279(12)
_cell_length_c                   16.012(2)
_cell_angle_alpha                94.197(4)
_cell_angle_beta                 102.983(4)
_cell_angle_gamma                108.093(4)
_cell_volume                     1338.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5184
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.00

_exptl_crystal_description       Plates
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             655
_exptl_absorpt_coefficient_mu    3.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   SADABS

_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-APEX-2 CCD area detector'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16657
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_sigmaI/netI    0.1407
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5184
_reflns_number_gt                2192
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0790P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5184
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1991
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_restrained_S_all      0.874
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.5000 0.0409(3) Uani 1 2 d S . .
Br2 Br -0.94567(10) -1.20894(10) 0.02918(6) 0.0798(3) Uani 1 1 d . . .
Br1 Br -1.49247(13) -1.53761(12) -0.32598(7) 0.1145(5) Uani 1 1 d . . .
C100 C 0.4671(7) -0.0163(7) 0.3063(5) 0.0413(17) Uani 1 1 d . . .
N100 N 0.5121(6) 0.0044(6) 0.3799(4) 0.0482(15) Uani 1 1 d . . .
S100 S 0.3952(3) -0.0457(2) 0.20039(12) 0.0758(7) Uani 1 1 d . . .
C1 C -1.1025(8) -1.3032(8) -0.0751(5) 0.058(2) Uani 1 1 d . . .
C2 C -1.1444(9) -1.4441(9) -0.0982(5) 0.070(2) Uani 1 1 d . . .
H2 H -1.0932 -1.4946 -0.0628 0.084 Uiso 1 1 calc R . .
C3 C -1.2597(9) -1.5156(8) -0.1721(5) 0.069(2) Uani 1 1 d . . .
H3 H -1.2886 -1.6135 -0.1864 0.083 Uiso 1 1 calc R . .
C4 C -1.3308(8) -1.4405(9) -0.2239(5) 0.059(2) Uani 1 1 d . . .
C5 C -1.2930(9) -1.2964(9) -0.2020(5) 0.069(2) Uani 1 1 d . . .
H5 H -1.3444 -1.2466 -0.2380 0.083 Uiso 1 1 calc R . .
C6 C -1.1786(9) -1.2265(8) -0.1266(5) 0.067(2) Uani 1 1 d . . .
H6 H -1.1528 -1.1293 -0.1105 0.081 Uiso 1 1 calc R . .
N11 N 0.3396(5) -0.2052(5) 0.4638(3) 0.0399(14) Uani 1 1 d . . .
N12 N -0.0142(5) -0.4081(5) 0.2908(3) 0.0432(14) Uani 1 1 d . . .
H12 H -0.0266 -0.3354 0.2687 0.052 Uiso 1 1 calc R . .
C11 C 0.1082(7) -0.3811(7) 0.3679(4) 0.0400(16) Uani 1 1 d . . .
C12 C 0.2221(6) -0.2456(6) 0.3921(4) 0.0368(16) Uani 1 1 d . . .
H12A H 0.2147 -0.1792 0.3552 0.044 Uiso 1 1 calc R . .
C13 C 0.3521(8) -0.3009(7) 0.5153(4) 0.057(2) Uani 1 1 d . . .
H13 H 0.4349 -0.2752 0.5658 0.068 Uiso 1 1 calc R . .
C14 C 0.2459(9) -0.4367(7) 0.4957(5) 0.075(3) Uani 1 1 d . . .
H14 H 0.2575 -0.5014 0.5333 0.090 Uiso 1 1 calc R . .
C15 C 0.1207(8) -0.4800(7) 0.4205(5) 0.072(3) Uani 1 1 d . . .
H15 H 0.0486 -0.5724 0.4067 0.086 Uiso 1 1 calc R . .
O21 O -0.1093(6) -0.6473(5) 0.2735(3) 0.0741(17) Uani 1 1 d . . .
O22 O -0.9306(5) -0.8572(5) -0.2533(3) 0.0594(14) Uani 1 1 d . . .
C21 C -0.1144(7) -0.5375(8) 0.2478(4) 0.0482(18) Uani 1 1 d . . .
C22 C -0.2321(7) -0.5315(7) 0.1667(4) 0.0508(19) Uani 1 1 d . . .
H22A H -0.3009 -0.4824 0.1823 0.061 Uiso 1 1 calc . . .
H22B H -0.1739 -0.4768 0.1297 0.061 Uiso 1 1 calc . . .
C23 C -0.3345(7) -0.6757(7) 0.1165(4) 0.0487(18) Uani 1 1 d . . .
H23A H -0.3928 -0.7304 0.1535 0.058 Uiso 1 1 calc . . .
H23B H -0.2658 -0.7248 0.1008 0.058 Uiso 1 1 calc . . .
C24 C -0.4528(7) -0.6693(7) 0.0349(4) 0.0455(18) Uani 1 1 d . . .
H24A H -0.5219 -0.6208 0.0508 0.055 Uiso 1 1 calc . . .
H24B H -0.3944 -0.6135 -0.0016 0.055 Uiso 1 1 calc . . .
C25 C -0.5557(7) -0.8138(7) -0.0168(4) 0.0476(18) Uani 1 1 d . . .
H25A H -0.6183 -0.8676 0.0188 0.057 Uiso 1 1 calc . . .
H25B H -0.4863 -0.8643 -0.0297 0.057 Uiso 1 1 calc . . .
C26 C -0.6688(7) -0.8087(7) -0.1013(4) 0.0445(17) Uani 1 1 d . . .
H26A H -0.7324 -0.7515 -0.0894 0.053 Uiso 1 1 calc . . .
H26B H -0.6066 -0.7636 -0.1397 0.053 Uiso 1 1 calc . . .
C27 C -0.7784(7) -0.9543(7) -0.1459(4) 0.0480(18) Uani 1 1 d . . .
H27A H -0.8447 -0.9965 -0.1086 0.058 Uiso 1 1 calc . . .
H27B H -0.7141 -1.0130 -0.1536 0.058 Uiso 1 1 calc . . .
C28 C -0.8869(7) -0.9554(7) -0.2343(4) 0.0431(17) Uani 1 1 d . . .
N31 N -1.2775(5) -1.0992(5) -0.4666(3) 0.0384(13) Uani 1 1 d . . .
N32 N -0.9344(5) -1.0804(5) -0.2886(3) 0.0431(14) Uani 1 1 d . . .
H32 H -0.8999 -1.1465 -0.2704 0.052 Uiso 1 1 calc R . .
C31 C -1.0371(7) -1.1082(6) -0.3732(4) 0.0357(16) Uani 1 1 d . . .
C32 C -1.1795(7) -1.0808(6) -0.3873(4) 0.0417(17) Uani 1 1 d . . .
H32A H -1.2087 -1.0483 -0.3398 0.050 Uiso 1 1 calc R . .
C33 C -1.2343(7) -1.1489(7) -0.5330(4) 0.0451(18) Uani 1 1 d . . .
H33 H -1.2993 -1.1589 -0.5885 0.054 Uiso 1 1 calc R . .
C34 C -1.1003(8) -1.1863(6) -0.5246(4) 0.0427(17) Uani 1 1 d . . .
H34 H -1.0791 -1.2266 -0.5727 0.051 Uiso 1 1 calc R . .
C35 C -0.9977(7) -1.1633(6) -0.4437(4) 0.0424(17) Uani 1 1 d . . .
H35 H -0.9034 -1.1842 -0.4363 0.051 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 1.954(6) . ?
Cu1 N100 1.954(6) 2_656 ?
Cu1 N11 2.069(5) . ?
Cu1 N11 2.069(5) 2_656 ?
Br2 C1 1.892(7) . ?
Br1 C4 1.893(7) . ?
C100 N100 1.137(7) . ?
C100 S100 1.643(7) . ?
C1 C2 1.343(10) . ?
C1 C6 1.385(10) . ?
C2 C3 1.366(10) . ?
C3 C4 1.352(10) . ?
C4 C5 1.376(10) . ?
C5 C6 1.376(10) . ?
N11 C12 1.318(7) . ?
N11 C13 1.325(8) . ?
N12 C21 1.357(7) . ?
N12 C11 1.410(7) . ?
C11 C15 1.361(9) . ?
C11 C12 1.392(8) . ?
C13 C14 1.369(9) . ?
C14 C15 1.392(9) . ?
O21 C21 1.214(7) . ?
O22 C28 1.206(7) . ?
C21 C22 1.506(8) . ?
C22 C23 1.504(8) . ?
C23 C24 1.515(8) . ?
C24 C25 1.516(8) . ?
C25 C26 1.520(8) . ?
C26 C27 1.503(8) . ?
C27 C28 1.531(8) . ?
C28 N32 1.359(7) . ?
N31 C33 1.328(8) . ?
N31 C32 1.340(7) . ?
N32 C31 1.414(7) . ?
C31 C32 1.381(8) . ?
C31 C35 1.385(8) . ?
C33 C34 1.366(8) . ?
C34 C35 1.372(8) . ?

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
N100 Cu1 N100 180.000(2) . 2_656 ?
N100 Cu1 N11 89.3(2) . . ?
N100 Cu1 N11 90.7(2) 2_656 . ?
N100 Cu1 N11 90.7(2) . 2_656 ?
N100 Cu1 N11 89.3(2) 2_656 2_656 ?
N11 Cu1 N11 180.0(3) . 2_656 ?
N100 C100 S100 177.7(6) . . ?
C100 N100 Cu1 157.4(5) . . ?
C2 C1 C6 119.7(7) . . ?
C2 C1 Br2 120.7(6) . . ?
C6 C1 Br2 119.5(6) . . ?
C1 C2 C3 122.1(8) . . ?
C4 C3 C2 118.3(7) . . ?
C3 C4 C5 121.4(7) . . ?
C3 C4 Br1 119.1(6) . . ?
C5 C4 Br1 119.5(6) . . ?
C6 C5 C4 119.5(7) . . ?
C5 C6 C1 118.9(7) . . ?
C12 N11 C13 117.7(5) . . ?
C12 N11 Cu1 123.1(4) . . ?
C13 N11 Cu1 119.2(4) . . ?
C21 N12 C11 126.4(5) . . ?
C15 C11 C12 118.2(6) . . ?
C15 C11 N12 123.6(6) . . ?
C12 C11 N12 118.3(6) . . ?
N11 C12 C11 124.4(6) . . ?
N11 C13 C14 121.4(6) . . ?
C13 C14 C15 121.2(7) . . ?
C11 C15 C14 117.1(6) . . ?
O21 C21 N12 122.5(6) . . ?
O21 C21 C22 123.6(6) . . ?
N12 C21 C22 113.9(6) . . ?
C23 C22 C21 113.2(6) . . ?
C22 C23 C24 113.1(5) . . ?
C25 C24 C23 113.7(5) . . ?
C24 C25 C26 114.2(5) . . ?
C27 C26 C25 112.0(5) . . ?
C26 C27 C28 114.0(5) . . ?
O22 C28 N32 123.0(6) . . ?
O22 C28 C27 123.6(6) . . ?
N32 C28 C27 113.4(6) . . ?
C33 N31 C32 117.2(5) . . ?
C28 N32 C31 124.0(5) . . ?
C32 C31 C35 118.5(6) . . ?
C32 C31 N32 120.4(6) . . ?
C35 C31 N32 121.1(5) . . ?
N31 C32 C31 122.8(6) . . ?
N31 C33 C34 124.0(6) . . ?
C33 C34 C35 118.6(6) . . ?
C34 C35 C31 118.8(6) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.094

data_3c
_database_code_depnum_ccdc_archive 'CCDC 720553'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H64 Cu N10 O4 S2'
_chemical_formula_weight         1236.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1435(4)
_cell_length_b                   14.9724(7)
_cell_length_c                   20.3506(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1110(10)
_cell_angle_gamma                90.00
_cell_volume                     3032.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6054
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      26.17

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1294
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   SADABS

_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-APEX-2 CCD area detector'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38303
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         26.17
_reflns_number_total             6054
_reflns_number_gt                4420
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6054
_refine_ls_number_parameters     395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.0000 0.04198(16) Uani 1 2 d S . .
S100 S 0.58407(10) -0.28162(6) 0.10095(6) 0.0899(3) Uani 1 1 d . . .
N100 N 0.5381(2) -0.11028(14) 0.05243(10) 0.0478(5) Uani 1 1 d . . .
C100 C 0.5576(2) -0.18096(17) 0.07268(11) 0.0425(5) Uani 1 1 d . . .
N11 N 0.6807(2) 0.07552(14) -0.91791(9) 0.0450(5) Uani 1 1 d . . .
C11 C 0.8119(2) 0.08585(16) -0.80698(11) 0.0399(5) Uani 1 1 d . . .
C12 C 0.7243(2) 0.04181(17) -0.85705(11) 0.0426(5) Uani 1 1 d . . .
H12 H 0.6942 -0.0146 -0.8477 0.051 Uiso 1 1 calc R . .
C13 C 0.7302(3) 0.15448(18) -0.93149(12) 0.0512(6) Uani 1 1 d . . .
H13 H 0.6998 0.1798 -0.9734 0.061 Uiso 1 1 calc R . .
C14 C 0.8241(3) 0.19981(19) -0.88626(14) 0.0573(7) Uani 1 1 d . . .
H14 H 0.8604 0.2529 -0.8985 0.069 Uiso 1 1 calc R . .
C15 C 0.8644(2) 0.16603(19) -0.82229(13) 0.0527(6) Uani 1 1 d . . .
H15 H 0.9257 0.1969 -0.7904 0.063 Uiso 1 1 calc R . .
N21 N 0.84800(18) 0.04966(14) -0.74205(9) 0.0445(5) Uani 1 1 d . . .
H21 H 0.9319 0.0485 -0.7240 0.053 Uiso 1 1 calc R . .
N22 N 0.66802(19) -0.06204(13) -0.23041(9) 0.0425(5) Uani 1 1 d . . .
H22 H 0.5827 -0.0599 -0.2452 0.051 Uiso 1 1 calc R . .
O21 O 0.63902(17) 0.01265(14) -0.72872(9) 0.0596(5) Uani 1 1 d . . .
O22 O 0.86854(17) -0.07458(16) -0.26214(8) 0.0683(6) Uani 1 1 d . . .
C20 C 0.7599(2) 0.01668(16) -0.70629(11) 0.0413(5) Uani 1 1 d . . .
C21 C 0.8223(2) -0.01349(17) -0.63660(12) 0.0460(6) Uani 1 1 d . . .
H21A H 0.8620 -0.0720 -0.6393 0.055 Uiso 1 1 calc . . .
H21B H 0.8941 0.0274 -0.6183 0.055 Uiso 1 1 calc . . .
C22 C 0.7257(3) -0.01851(18) -0.58954(12) 0.0494(6) Uani 1 1 d . . .
H22A H 0.6584 -0.0636 -0.6056 0.059 Uiso 1 1 calc . . .
H22B H 0.6799 0.0384 -0.5898 0.059 Uiso 1 1 calc . . .
C23 C 0.7927(3) -0.0409(2) -0.51794(12) 0.0515(6) Uani 1 1 d . . .
H23A H 0.8430 -0.0960 -0.5182 0.062 Uiso 1 1 calc . . .
H23B H 0.8563 0.0060 -0.5013 0.062 Uiso 1 1 calc . . .
C24 C 0.6966(3) -0.05153(19) -0.47034(12) 0.0502(6) Uani 1 1 d . . .
H24A H 0.6441 -0.1054 -0.4818 0.060 Uiso 1 1 calc . . .
H24B H 0.6351 -0.0013 -0.4758 0.060 Uiso 1 1 calc . . .
C25 C 0.7675(2) -0.05689(18) -0.39753(11) 0.0465(6) Uani 1 1 d . . .
H25A H 0.8287 -0.1073 -0.3922 0.056 Uiso 1 1 calc . . .
H25B H 0.8207 -0.0032 -0.3864 0.056 Uiso 1 1 calc . . .
C26 C 0.6734(2) -0.06687(16) -0.34892(11) 0.0424(5) Uani 1 1 d . . .
H26A H 0.6233 -0.1221 -0.3584 0.051 Uiso 1 1 calc . . .
H26B H 0.6095 -0.0179 -0.3553 0.051 Uiso 1 1 calc . . .
C27 C 0.7466(2) -0.06765(16) -0.27719(11) 0.0393(5) Uani 1 1 d . . .
N31 N 0.6441(2) -0.03539(13) -0.05548(9) 0.0414(4) Uani 1 1 d . . .
C31 C 0.7105(2) -0.05936(15) -0.16078(11) 0.0373(5) Uani 1 1 d . . .
C32 C 0.6169(2) -0.03829(16) -0.12224(11) 0.0394(5) Uani 1 1 d . . .
H32 H 0.5298 -0.0253 -0.1441 0.047 Uiso 1 1 calc R . .
C33 C 0.7695(3) -0.05386(18) -0.02438(12) 0.0504(6) Uani 1 1 d . . .
H33 H 0.7897 -0.0538 0.0222 0.060 Uiso 1 1 calc R . .
C34 C 0.8689(3) -0.0728(2) -0.05893(13) 0.0588(7) Uani 1 1 d . . .
H34 H 0.9559 -0.0834 -0.0358 0.071 Uiso 1 1 calc R . .
C35 C 0.8411(3) -0.07629(19) -0.12780(12) 0.0532(7) Uani 1 1 d . . .
H35 H 0.9082 -0.0896 -0.1516 0.064 Uiso 1 1 calc R . .
C1A C 0.4161(4) -0.2659(3) -0.2622(2) 0.0958(12) Uani 1 1 d . . .
H1A H 0.3267 -0.2547 -0.2813 0.115 Uiso 1 1 calc R . .
C2A C 0.4539(4) -0.2636(3) -0.1950(2) 0.0917(11) Uani 1 1 d . . .
H2A H 0.3906 -0.2481 -0.1695 0.110 Uiso 1 1 calc R . .
C3A C 0.6234(4) -0.2843(2) -0.09220(17) 0.0768(9) Uani 1 1 d . . .
H3A H 0.5610 -0.2709 -0.0657 0.092 Uiso 1 1 calc R . .
C4A C 0.7523(4) -0.3045(2) -0.06273(17) 0.0823(11) Uani 1 1 d . . .
H4A H 0.7764 -0.3051 -0.0163 0.099 Uiso 1 1 calc R . .
C5A C 0.8476(4) -0.3241(2) -0.10055(16) 0.0712(8) Uani 1 1 d . . .
H5A H 0.9349 -0.3378 -0.0794 0.085 Uiso 1 1 calc R . .
C6A C 0.9077(3) -0.3429(2) -0.21211(17) 0.0677(8) Uani 1 1 d . . .
H6A H 0.9954 -0.3579 -0.1923 0.081 Uiso 1 1 calc R . .
C7A C 0.8736(3) -0.3401(2) -0.27926(16) 0.0660(8) Uani 1 1 d . . .
H7A H 0.9391 -0.3515 -0.3045 0.079 Uiso 1 1 calc R . .
C8A C 0.7033(4) -0.3191(2) -0.38149(15) 0.0718(9) Uani 1 1 d . . .
H8A H 0.7673 -0.3298 -0.4077 0.086 Uiso 1 1 calc R . .
C9A C 0.5720(4) -0.3020(2) -0.41209(17) 0.0841(10) Uani 1 1 d . . .
H9A H 0.5485 -0.3014 -0.4586 0.101 Uiso 1 1 calc R . .
C10A C 0.4757(4) -0.2857(2) -0.37434(19) 0.0822(10) Uani 1 1 d . . .
H10A H 0.3874 -0.2751 -0.3956 0.099 Uiso 1 1 calc R . .
C11A C 0.5086(3) -0.2849(2) -0.30488(17) 0.0676(8) Uani 1 1 d . . .
C12A C 0.5841(3) -0.28361(19) -0.16224(16) 0.0630(8) Uani 1 1 d . . .
C13A C 0.8138(3) -0.32340(17) -0.17029(14) 0.0557(7) Uani 1 1 d . . .
C14A C 0.7407(3) -0.32044(18) -0.31278(14) 0.0560(7) Uani 1 1 d . . .
C15A C 0.6431(3) -0.30323(16) -0.27309(14) 0.0513(6) Uani 1 1 d . . .
C16A C 0.6808(3) -0.30345(16) -0.20161(14) 0.0518(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 1.964(2) . ?
Cu1 N100 1.964(2) 3_655 ?
Cu1 N31 2.0801(19) . ?
Cu1 N31 2.0801(19) 3_655 ?
S100 C100 1.617(3) . ?
N100 C100 1.139(3) . ?
N11 C12 1.332(3) . ?
N11 C13 1.334(3) . ?
C11 C15 1.373(3) . ?
C11 C12 1.383(3) . ?
C11 N21 1.410(3) . ?
C13 C14 1.370(4) . ?
C14 C15 1.383(4) . ?
N21 C20 1.350(3) . ?
N22 C27 1.357(3) . ?
N22 C31 1.400(3) . ?
O21 C20 1.225(3) . ?
O22 C27 1.221(3) . ?
C20 C21 1.507(3) . ?
C21 C22 1.498(3) . ?
C22 C23 1.522(3) . ?
C23 C24 1.509(3) . ?
C24 C25 1.519(3) . ?
C25 C26 1.509(3) . ?
C26 C27 1.505(3) . ?
N31 C33 1.337(3) . ?
N31 C32 1.334(3) . ?
C31 C35 1.389(3) . ?
C31 C32 1.379(3) . ?
C33 C34 1.366(4) . ?
C34 C35 1.376(3) . ?
C1A C2A 1.347(5) . ?
C1A C11A 1.425(5) . ?
C2A C12A 1.393(5) . ?
C3A C4A 1.363(5) . ?
C3A C12A 1.404(4) . ?
C4A C5A 1.378(5) . ?
C5A C13A 1.394(4) . ?
C6A C7A 1.344(4) . ?
C6A C13A 1.424(4) . ?
C7A C14A 1.420(4) . ?
C8A C14A 1.377(4) . ?
C8A C9A 1.381(5) . ?
C9A C10A 1.376(5) . ?
C10A C11A 1.388(5) . ?
C11A C15A 1.420(4) . ?
C12A C16A 1.412(4) . ?
C13A C16A 1.409(4) . ?
C14A C15A 1.417(4) . ?
C15A C16A 1.431(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N100 Cu1 N100 180.00(12) . 3_655 ?
N100 Cu1 N31 89.73(8) . . ?
N100 Cu1 N31 90.27(8) 3_655 . ?
N100 Cu1 N31 90.27(8) . 3_655 ?
N100 Cu1 N31 89.73(8) 3_655 3_655 ?
N31 Cu1 N31 180.00(14) . 3_655 ?
C100 N100 Cu1 168.6(2) . . ?
N100 C100 S100 179.5(3) . . ?
C12 N11 C13 117.2(2) . . ?
C15 C11 C12 118.1(2) . . ?
C15 C11 N21 120.4(2) . . ?
C12 C11 N21 121.4(2) . . ?
N11 C12 C11 123.8(2) . . ?
N11 C13 C14 122.7(2) . . ?
C13 C14 C15 119.5(2) . . ?
C11 C15 C14 118.4(2) . . ?
C20 N21 C11 124.50(19) . . ?
C27 N22 C31 127.19(19) . . ?
O21 C20 N21 122.4(2) . . ?
O21 C20 C21 123.0(2) . . ?
N21 C20 C21 114.5(2) . . ?
C22 C21 C20 114.1(2) . . ?
C21 C22 C23 113.4(2) . . ?
C24 C23 C22 114.4(2) . . ?
C23 C24 C25 112.9(2) . . ?
C26 C25 C24 113.8(2) . . ?
C25 C26 C27 112.38(19) . . ?
O22 C27 N22 122.2(2) . . ?
O22 C27 C26 122.1(2) . . ?
N22 C27 C26 115.71(19) . . ?
C33 N31 C32 117.8(2) . . ?
C33 N31 Cu1 120.01(15) . . ?
C32 N31 Cu1 122.18(16) . . ?
C35 C31 C32 117.6(2) . . ?
C35 C31 N22 124.2(2) . . ?
C32 C31 N22 118.10(19) . . ?
N31 C32 C31 123.9(2) . . ?
N31 C33 C34 122.0(2) . . ?
C33 C34 C35 120.4(2) . . ?
C34 C35 C31 118.3(2) . . ?
C2A C1A C11A 122.1(4) . . ?
C1A C2A C12A 122.6(3) . . ?
C4A C3A C12A 120.6(3) . . ?
C3A C4A C5A 121.2(3) . . ?
C4A C5A C13A 120.4(3) . . ?
C7A C6A C13A 122.0(3) . . ?
C6A C7A C14A 122.0(3) . . ?
C14A C8A C9A 120.9(3) . . ?
C10A C9A C8A 120.5(3) . . ?
C9A C10A C11A 120.9(3) . . ?
C10A C11A C1A 124.4(3) . . ?
C10A C11A C15A 118.9(3) . . ?
C1A C11A C15A 116.6(3) . . ?
C2A C12A C3A 123.0(3) . . ?
C2A C12A C16A 118.1(3) . . ?
C3A C12A C16A 118.8(3) . . ?
C5A C13A C16A 119.2(3) . . ?
C5A C13A C6A 123.0(3) . . ?
C16A C13A C6A 117.7(3) . . ?
C8A C14A C15A 119.3(3) . . ?
C8A C14A C7A 122.8(3) . . ?
C15A C14A C7A 117.8(3) . . ?
C14A C15A C11A 119.4(3) . . ?
C14A C15A C16A 120.0(3) . . ?
C11A C15A C16A 120.6(3) . . ?
C13A C16A C12A 119.8(3) . . ?
C13A C16A C15A 120.4(2) . . ?
C12A C16A C15A 119.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.17
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.047

data_3d
_database_code_depnum_ccdc_archive 'CCDC 720554'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H64 Cu N10 O4 S2'
_chemical_formula_weight         1188.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9865(14)
_cell_length_b                   14.840(2)
_cell_length_c                   20.416(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.363(4)
_cell_angle_gamma                90.00
_cell_volume                     2976.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5838
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      26.00

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1246
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   SADABS

_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-APEX-2 CCD area detector'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37212
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5838
_reflns_number_gt                4446
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0976P)²+1.7758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5838
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_restrained_S_all      0.812
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.0000 0.04245(14) Uani 1 2 d S . .
S100 S 0.59182(12) -0.27537(7) 0.11302(7) 0.1233(5) Uani 1 1 d . . .
N100 N 0.5415(2) -0.11030(13) 0.05213(9) 0.0489(5) Uani 1 1 d . . .
C100 C 0.5626(2) -0.17824(17) 0.07741(11) 0.0485(5) Uani 1 1 d . . .
N11 N 0.6813(2) 0.07962(13) -0.91803(8) 0.0471(5) Uani 1 1 d . . .
C11 C 0.8028(2) 0.09311(16) -0.80617(10) 0.0421(5) Uani 1 1 d . . .
C12 C 0.7237(2) 0.04557(16) -0.85729(10) 0.0437(5) Uani 1 1 d . . .
H12 H 0.6987 -0.0131 -0.8489 0.052 Uiso 1 1 calc R . .
C13 C 0.7224(3) 0.16189(18) -0.92990(11) 0.0538(6) Uani 1 1 d . . .
H13 H 0.6929 0.1868 -0.9718 0.065 Uiso 1 1 calc R . .
C14 C 0.8061(3) 0.2119(2) -0.88339(14) 0.0715(8) Uani 1 1 d . . .
H14 H 0.8357 0.2685 -0.8943 0.086 Uiso 1 1 calc R . .
C15 C 0.8465(3) 0.1774(2) -0.81976(13) 0.0642(7) Uani 1 1 d . . .
H15 H 0.9020 0.2108 -0.7871 0.077 Uiso 1 1 calc R . .
N21 N 0.83951(18) 0.05542(14) -0.74203(8) 0.0461(5) Uani 1 1 d . . .
H21 H 0.9243 0.0556 -0.7241 0.055 Uiso 1 1 calc R . .
N22 N 0.67326(18) -0.05791(13) -0.23011(8) 0.0434(4) Uani 1 1 d . . .
H22 H 0.5871 -0.0530 -0.2441 0.052 Uiso 1 1 calc R . .
O21 O 0.62916(17) 0.01356(14) -0.72903(8) 0.0629(5) Uani 1 1 d . . .
O22 O 0.87501(17) -0.07674(15) -0.26352(8) 0.0670(5) Uani 1 1 d . . .
C20 C 0.7505(2) 0.01914(16) -0.70688(10) 0.0438(5) Uani 1 1 d . . .
C21 C 0.8148(2) -0.01310(18) -0.63858(11) 0.0508(6) Uani 1 1 d . . .
H21A H 0.8909 0.0259 -0.6214 0.061 Uiso 1 1 calc . . .
H21B H 0.8505 -0.0733 -0.6423 0.061 Uiso 1 1 calc . . .
C22 C 0.7187(2) -0.01505(16) -0.58937(11) 0.0473(5) Uani 1 1 d . . .
H22A H 0.6470 -0.0584 -0.6042 0.057 Uiso 1 1 calc . . .
H22B H 0.6768 0.0438 -0.5883 0.057 Uiso 1 1 calc . . .
C23 C 0.7898(2) -0.03987(19) -0.51930(11) 0.0513(6) Uani 1 1 d . . .
H23A H 0.8378 -0.0963 -0.5212 0.062 Uiso 1 1 calc . . .
H23B H 0.8569 0.0060 -0.5034 0.062 Uiso 1 1 calc . . .
C24 C 0.6949(2) -0.04936(18) -0.46980(10) 0.0497(6) Uani 1 1 d . . .
H24A H 0.6393 -0.1028 -0.4806 0.060 Uiso 1 1 calc . . .
H24B H 0.6345 0.0023 -0.4738 0.060 Uiso 1 1 calc . . .
C25 C 0.7697(2) -0.05634(17) -0.39834(10) 0.0474(5) Uani 1 1 d . . .
H25A H 0.8298 -0.1082 -0.3944 0.057 Uiso 1 1 calc . . .
H25B H 0.8258 -0.0031 -0.3877 0.057 Uiso 1 1 calc . . .
C26 C 0.6759(2) -0.06531(16) -0.34818(10) 0.0435(5) Uani 1 1 d . . .
H26A H 0.6125 -0.0152 -0.3535 0.052 Uiso 1 1 calc . . .
H26B H 0.6236 -0.1204 -0.3570 0.052 Uiso 1 1 calc . . .
C27 C 0.7523(2) -0.06688(16) -0.27755(10) 0.0417(5) Uani 1 1 d . . .
N31 N 0.64795(19) -0.03257(13) -0.05549(8) 0.0419(4) Uani 1 1 d . . .
C31 C 0.7173(2) -0.05584(14) -0.16072(9) 0.0392(5) Uani 1 1 d . . .
C32 C 0.6214(2) -0.03434(15) -0.12200(10) 0.0408(5) Uani 1 1 d . . .
H32 H 0.5336 -0.0204 -0.1435 0.049 Uiso 1 1 calc R . .
C33 C 0.7744(3) -0.05161(17) -0.02513(10) 0.0506(6) Uani 1 1 d . . .
H33 H 0.7943 -0.0520 0.0212 0.061 Uiso 1 1 calc R . .
C34 C 0.8760(3) -0.07071(18) -0.06016(11) 0.0561(6) Uani 1 1 d . . .
H34 H 0.9638 -0.0818 -0.0375 0.067 Uiso 1 1 calc R . .
C35 C 0.8490(3) -0.07355(18) -0.12864(11) 0.0524(6) Uani 1 1 d . . .
H35 H 0.9172 -0.0870 -0.1527 0.063 Uiso 1 1 calc R . .
C2A C 0.5270(4) 0.2886(3) 0.3755(2) 0.0999(12) Uani 1 1 d . . .
H2A H 0.6163 0.2802 0.3972 0.120 Uiso 1 1 calc R A 5
C3A C 0.4268(5) 0.3022(3) 0.41223(18) 0.0928(11) Uani 1 1 d . G .
H3A H 0.4477 0.3017 0.4585 0.111 Uiso 1 1 calc R . .
C4A C 0.2968(4) 0.3166(2) 0.38070(16) 0.0824(9) Uani 1 1 d . . .
H4A H 0.2287 0.3264 0.4055 0.099 Uiso 1 1 calc R B 5
C5A C 0.1623(5) 0.3185(2) 0.09887(18) 0.0910(11) Uani 1 1 d . . .
H5A H 0.0734 0.3314 0.0785 0.109 Uiso 1 1 calc R C 5
C6A C 0.2582(6) 0.2996(2) 0.06092(18) 0.0979(13) Uani 1 1 d . F .
H6A H 0.2350 0.2992 0.0147 0.117 Uiso 1 1 calc R . .
C7A C 0.3885(5) 0.2812(2) 0.0916(2) 0.0960(12) Uani 1 1 d . . .
H7A H 0.4542 0.2683 0.0659 0.115 Uiso 1 1 calc R D 5
C12A C 0.3639(4) 0.30168(19) 0.27317(15) 0.0732(8) Uani 1 1 d . . .
C13A C 0.3303(4) 0.30047(19) 0.20045(16) 0.0743(8) Uani 1 1 d . F .
C9A C 0.1381(5) 0.3355(3) 0.2757(3) 0.0624(12) Uani 0.616(5) 1 d P E 1
H9A H 0.076(6) 0.349(4) 0.303(3) 0.087(17) Uiso 0.616(5) 1 d P E 1
C10A C 0.1085(5) 0.3381(3) 0.2104(3) 0.0624(13) Uani 0.616(5) 1 d P E 2
H10A H 0.015(5) 0.356(3) 0.186(2) 0.077(15) Uiso 0.616(5) 1 d P E 2
C15A C 0.5725(9) 0.2737(7) 0.2584(6) 0.091(3) Uani 0.384(5) 1 d P E 3
H15A H 0.6646 0.2685 0.2726 0.15(5) Uiso 0.384(5) 1 d P E 3
C16A C 0.5380(11) 0.2693(7) 0.1955(6) 0.090(3) Uani 0.384(5) 1 d P E 4
H16A H 0.624(7) 0.267(4) 0.170(3) 0.050 Uiso 0.38 1 d P E 4
C14A C 0.1978(4) 0.31841(19) 0.16863(16) 0.0758(9) Uani 1 1 d . F 5
H14A H 0.1314 0.3306 0.1940 0.091 Uiso 0.50 1 calc PR F 5
C11A C 0.2650(4) 0.31670(19) 0.31196(16) 0.0729(8) Uani 1 1 d . G 5
H11A H 0.1756 0.3271 0.2912 0.087 Uiso 0.50 1 calc PR G 5
C8A C 0.4244(5) 0.2816(2) 0.16040(19) 0.0898(11) Uani 1 1 d . F 5
H8AA H 0.5138 0.2688 0.1800 0.108 Uiso 0.50 1 calc PR F 5
C1A C 0.4976(4) 0.2870(3) 0.3062(2) 0.0912(10) Uani 1 1 d . G 5
H1AA H 0.5665 0.2763 0.2820 0.109 Uiso 0.50 1 calc PR G 5


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 1.9557(18) 3_655 ?
Cu1 N100 1.9557(18) . ?
Cu1 N31 2.0742(18) 3_655 ?
Cu1 N31 2.0742(18) . ?
S100 C100 1.617(3) . ?
N100 C100 1.135(3) . ?
N11 C13 1.324(3) . ?
N11 C12 1.335(3) . ?
C11 C15 1.370(3) . ?
C11 C12 1.384(3) . ?
C11 N21 1.410(3) . ?
C13 C14 1.366(4) . ?
C14 C15 1.387(4) . ?
N21 C20 1.351(3) . ?
N22 C27 1.362(3) . ?
N22 C31 1.406(2) . ?
O21 C20 1.218(3) . ?
O22 C27 1.216(3) . ?
C20 C21 1.505(3) . ?
C21 C22 1.509(3) . ?
C22 C23 1.523(3) . ?
C23 C24 1.511(3) . ?
C24 C25 1.518(3) . ?
C25 C26 1.513(3) . ?
C26 C27 1.505(3) . ?
N31 C33 1.333(3) . ?
N31 C32 1.336(3) . ?
C31 C32 1.384(3) . ?
C31 C35 1.385(3) . ?
C33 C34 1.372(3) . ?
C34 C35 1.376(3) . ?
C2A C3A 1.369(6) . ?
C2A C1A 1.392(5) . ?
C3A C4A 1.359(5) . ?
C4A C11A 1.382(4) . ?
C5A C6A 1.365(6) . ?
C5A C14A 1.404(4) . ?
C6A C7A 1.367(6) . ?
C7A C8A 1.385(5) . ?
C12A C11A 1.390(5) . ?
C12A C1A 1.400(5) . ?
C12A C13A 1.462(4) . ?
C13A C14A 1.391(5) . ?
C13A C8A 1.381(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
N100 Cu1 N100 180.00(11) 3_655 . ?
N100 Cu1 N31 90.02(8) 3_655 3_655 ?
N100 Cu1 N31 89.98(8) . 3_655 ?
N100 Cu1 N31 89.98(8) 3_655 . ?
N100 Cu1 N31 90.02(8) . . ?
N31 Cu1 N31 180.00(8) 3_655 . ?
C100 N100 Cu1 174.14(19) . . ?
N100 C100 S100 179.6(3) . . ?
C13 N11 C12 117.5(2) . . ?
C15 C11 C12 118.2(2) . . ?
C15 C11 N21 120.7(2) . . ?
C12 C11 N21 121.1(2) . . ?
N11 C12 C11 123.4(2) . . ?
N11 C13 C14 123.0(2) . . ?
C13 C14 C15 119.3(2) . . ?
C11 C15 C14 118.5(2) . . ?
C20 N21 C11 124.43(18) . . ?
C27 N22 C31 127.07(18) . . ?
O21 C20 N21 122.4(2) . . ?
O21 C20 C21 123.5(2) . . ?
N21 C20 C21 114.05(19) . . ?
C20 C21 C22 114.0(2) . . ?
C21 C22 C23 112.7(2) . . ?
C24 C23 C22 114.1(2) . . ?
C23 C24 C25 112.93(19) . . ?
C26 C25 C24 113.49(19) . . ?
C27 C26 C25 112.40(18) . . ?
O22 C27 N22 122.20(19) . . ?
O22 C27 C26 122.88(19) . . ?
N22 C27 C26 114.92(18) . . ?
C33 N31 C32 117.82(19) . . ?
C33 N31 Cu1 120.25(14) . . ?
C32 N31 Cu1 121.93(15) . . ?
C32 C31 C35 118.00(18) . . ?
C32 C31 N22 117.22(18) . . ?
C35 C31 N22 124.78(19) . . ?
N31 C32 C31 123.6(2) . . ?
N31 C33 C34 121.9(2) . . ?
C33 C34 C35 120.5(2) . . ?
C34 C35 C31 118.1(2) . . ?
C3A C2A C1A 121.2(4) . . ?
C4A C3A C2A 119.6(3) . . ?
C3A C4A C11A 120.4(4) . . ?
C6A C5A C14A 120.1(4) . . ?
C5A C6A C7A 119.2(4) . . ?
C6A C7A C8A 121.0(4) . . ?
C11A C12A C1A 117.6(3) . . ?
C11A C12A C13A 121.6(3) . . ?
C1A C12A C13A 120.8(3) . . ?
C14A C13A C8A 117.0(3) . . ?
C14A C13A C12A 119.8(3) . . ?
C8A C13A C12A 123.2(4) . . ?
C13A C14A C5A 121.3(3) . . ?
C4A C11A C12A 121.4(3) . . ?
C13A C8A C7A 121.4(4) . . ?
C2A C1A C12A 119.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.044

data_4a
_database_code_depnum_ccdc_archive 'CCDC 720555'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H52 Br4 Cu N10 O4 S2'
_chemical_formula_weight         1304.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.210(6)
_cell_length_b                   10.155(7)
_cell_length_c                   15.921(11)
_cell_angle_alpha                93.77(2)
_cell_angle_beta                 104.08(2)
_cell_angle_gamma                109.20(2)
_cell_volume                     1346.6(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5224
_cell_measurement_theta_min      1.34
_cell_measurement_theta_max      25.99

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             655
_exptl_absorpt_coefficient_mu    3.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_process_details   sadabs

_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-APEX-2 CCD area detector'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17079
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.99
_reflns_number_total             5224
_reflns_number_gt                2911
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5224
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_restrained_S_all      0.878
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.0000 0.0414(2) Uani 1 2 d S . .
Br2 Br 1.04983(8) 1.28396(7) 0.53219(4) 0.0785(3) Uani 1 1 d . . .
Br1 Br 0.49672(10) 0.96696(9) 0.16776(5) 0.1108(3) Uani 1 1 d . . .
C1 C 0.6617(7) 1.0618(7) 0.2726(3) 0.0630(15) Uani 1 1 d . . .
C2 C 0.6970(7) 1.2015(6) 0.2983(4) 0.0678(16) Uani 1 1 d . . .
H2 H 0.6423 1.2508 0.2645 0.081 Uiso 1 1 calc R . .
C3 C 0.8145(7) 1.2692(6) 0.3749(4) 0.0644(15) Uani 1 1 d . . .
H3 H 0.8422 1.3654 0.3928 0.077 Uiso 1 1 calc R . .
C4 C 0.8901(6) 1.1927(6) 0.4245(3) 0.0555(13) Uani 1 1 d . . .
C5 C 0.8521(7) 1.0523(6) 0.3977(4) 0.0729(17) Uani 1 1 d . . .
H5 H 0.9057 1.0019 0.4312 0.088 Uiso 1 1 calc R . .
C6 C 0.7358(8) 0.9859(6) 0.3219(4) 0.0739(17) Uani 1 1 d . . .
H6 H 0.7073 0.8896 0.3040 0.089 Uiso 1 1 calc R . .
S100 S 0.6098(2) 0.5395(2) 0.30043(9) 0.0791(5) Uani 1 1 d . . .
C100 C 0.5353(6) 0.5068(5) 0.1951(3) 0.0414(11) Uani 1 1 d . . .
N100 N 0.4845(5) 0.4836(4) 0.1197(2) 0.0466(10) Uani 1 1 d . . .
O11 O 1.0577(4) 0.7616(3) 0.2439(2) 0.0509(9) Uani 1 1 d . . .
N11 N 0.6637(4) 0.7025(4) 0.0425(2) 0.0395(9) Uani 1 1 d . . .
C11 C 0.9036(5) 0.8613(4) 0.1456(3) 0.0366(10) Uani 1 1 d . . .
C12 C 0.7837(5) 0.7314(4) 0.1153(3) 0.0360(10) Uani 1 1 d . . .
H12 H 0.7868 0.6590 0.1478 0.043 Uiso 1 1 calc R . .
C13 C 0.6593(6) 0.8072(5) -0.0034(3) 0.0522(13) Uani 1 1 d . . .
H13 H 0.5766 0.7892 -0.0546 0.063 Uiso 1 1 calc R . .
C14 C 0.7736(6) 0.9413(5) 0.0226(3) 0.0634(16) Uani 1 1 d . . .
H14 H 0.7676 1.0123 -0.0107 0.076 Uiso 1 1 calc R . .
C15 C 0.8964(6) 0.9689(5) 0.0980(3) 0.0548(13) Uani 1 1 d . . .
H15 H 0.9737 1.0590 0.1168 0.066 Uiso 1 1 calc R . .
C16 C 1.0374(5) 0.8693(5) 0.2249(3) 0.0378(10) Uani 1 1 d . . .
O21 O 1.8906(4) 1.7294(3) 0.7765(2) 0.0633(10) Uani 1 1 d . . .
N21 N 2.2745(4) 1.5975(4) 0.9671(2) 0.0410(9) Uani 1 1 d . . .
C21 C 2.0423(5) 1.6329(4) 0.8791(3) 0.0368(10) Uani 1 1 d . . .
C22 C 2.1757(5) 1.5951(4) 0.8893(3) 0.0396(11) Uani 1 1 d . . .
H22 H 2.1986 1.5660 0.8390 0.048 Uiso 1 1 calc R . .
C23 C 2.2399(6) 1.6411(5) 1.0383(3) 0.0447(12) Uani 1 1 d . . .
H23 H 2.3057 1.6425 1.0932 0.054 Uiso 1 1 calc R . .
C24 C 2.1123(6) 1.6840(5) 1.0346(3) 0.0479(12) Uani 1 1 d . . .
H24 H 2.0939 1.7154 1.0858 0.058 Uiso 1 1 calc R . .
C25 C 2.0120(6) 1.6799(4) 0.9541(3) 0.0427(11) Uani 1 1 d . . .
H25 H 1.9247 1.7084 0.9502 0.051 Uiso 1 1 calc R . .
C26 C 1.9343(5) 1.6291(4) 0.7910(3) 0.0401(11) Uani 1 1 d . . .
N31 N 1.1259(4) 0.9968(4) 0.2712(2) 0.0425(9) Uani 1 1 d . . .
H31 H 1.1074 1.0701 0.2548 0.051 Uiso 1 1 calc R . .
N32 N 1.8882(5) 1.5133(4) 0.7319(2) 0.0462(10) Uani 1 1 d . . .
H32 H 1.9241 1.4469 0.7454 0.055 Uiso 1 1 calc R . .
C31 C 1.2539(6) 1.0115(4) 0.3497(3) 0.0457(12) Uani 1 1 d . . .
H31A H 1.3308 0.9754 0.3341 0.055 Uiso 1 1 calc . . .
H31B H 1.2096 0.9554 0.3906 0.055 Uiso 1 1 calc . . .
C32 C 1.3387(6) 1.1635(5) 0.3936(3) 0.0452(12) Uani 1 1 d . . .
H32A H 1.2610 1.2008 0.4069 0.054 Uiso 1 1 calc . . .
H32B H 1.3869 1.2188 0.3535 0.054 Uiso 1 1 calc . . .
C33 C 1.4676(5) 1.1788(4) 0.4775(3) 0.0440(12) Uani 1 1 d . . .
H33A H 1.4180 1.1269 0.5184 0.053 Uiso 1 1 calc . . .
H33B H 1.5414 1.1363 0.4645 0.053 Uiso 1 1 calc . . .
C34 C 1.5607(6) 1.3295(5) 0.5208(3) 0.0440(11) Uani 1 1 d . . .
H34A H 1.4860 1.3739 0.5300 0.053 Uiso 1 1 calc . . .
H34B H 1.6163 1.3796 0.4814 0.053 Uiso 1 1 calc . . .
C35 C 1.6816(5) 1.3452(5) 0.6076(3) 0.0445(12) Uani 1 1 d . . .
H35A H 1.6258 1.3015 0.6487 0.053 Uiso 1 1 calc . . .
H35B H 1.7524 1.2959 0.5995 0.053 Uiso 1 1 calc . . .
C36 C 1.7788(6) 1.4958(5) 0.6452(3) 0.0509(13) Uani 1 1 d . . .
H36A H 1.8402 1.5375 0.6058 0.061 Uiso 1 1 calc . . .
H36B H 1.7073 1.5465 0.6491 0.061 Uiso 1 1 calc . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 1.959(4) . ?
Cu1 N100 1.959(4) 2_665 ?
Cu1 N11 2.059(4) . ?
Cu1 N11 2.059(4) 2_665 ?
Br2 C4 1.905(5) . ?
Br1 C1 1.901(5) . ?
C1 C2 1.357(8) . ?
C1 C6 1.356(8) . ?
C2 C3 1.374(8) . ?
C3 C4 1.372(7) . ?
C4 C5 1.363(8) . ?
C5 C6 1.359(8) . ?
S100 C100 1.615(5) . ?
C100 N100 1.155(6) . ?
O11 C16 1.213(5) . ?
N11 C12 1.331(5) . ?
N11 C13 1.335(6) . ?
C11 C15 1.381(6) . ?
C11 C12 1.375(6) . ?
C11 C16 1.510(6) . ?
C13 C14 1.380(7) . ?
C14 C15 1.373(6) . ?
C16 N31 1.331(5) . ?
O21 C26 1.228(5) . ?
N21 C23 1.336(6) . ?
N21 C22 1.340(5) . ?
C21 C22 1.381(6) . ?
C21 C25 1.381(6) . ?
C21 C26 1.498(6) . ?
C23 C24 1.371(7) . ?
C24 C25 1.375(6) . ?
C26 N32 1.334(5) . ?
N31 C31 1.455(5) . ?
N32 C36 1.459(5) . ?
C31 C32 1.511(6) . ?
C32 C33 1.516(6) . ?
C33 C34 1.505(6) . ?
C34 C35 1.510(6) . ?
C35 C36 1.489(6) . ?

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
N100 Cu1 N100 180.0(2) . 2_665 ?
N100 Cu1 N11 90.21(15) . . ?
N100 Cu1 N11 89.79(15) 2_665 . ?
N100 Cu1 N11 89.79(15) . 2_665 ?
N100 Cu1 N11 90.21(15) 2_665 2_665 ?
N11 Cu1 N11 180.0 . 2_665 ?
C2 C1 C6 121.8(5) . . ?
C2 C1 Br1 119.4(5) . . ?
C6 C1 Br1 118.8(5) . . ?
C3 C2 C1 119.3(5) . . ?
C2 C3 C4 119.0(5) . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 Br2 119.7(4) . . ?
C3 C4 Br2 119.6(4) . . ?
C6 C5 C4 120.0(6) . . ?
C5 C6 C1 119.2(6) . . ?
N100 C100 S100 178.9(5) . . ?
C100 N100 Cu1 153.7(4) . . ?
C12 N11 C13 117.5(4) . . ?
C12 N11 Cu1 120.3(3) . . ?
C13 N11 Cu1 122.0(3) . . ?
C15 C11 C12 117.5(4) . . ?
C15 C11 C16 126.2(4) . . ?
C12 C11 C16 116.2(4) . . ?
N11 C12 C11 124.3(4) . . ?
N11 C13 C14 122.2(4) . . ?
C15 C14 C13 119.4(4) . . ?
C14 C15 C11 119.2(4) . . ?
O11 C16 N31 123.6(4) . . ?
O11 C16 C11 119.5(4) . . ?
N31 C16 C11 116.9(4) . . ?
C23 N21 C22 116.6(4) . . ?
C22 C21 C25 117.5(4) . . ?
C22 C21 C26 122.9(4) . . ?
C25 C21 C26 119.6(4) . . ?
N21 C22 C21 124.2(4) . . ?
N21 C23 C24 123.3(4) . . ?
C25 C24 C23 119.1(4) . . ?
C24 C25 C21 119.2(4) . . ?
O21 C26 N32 123.1(4) . . ?
O21 C26 C21 119.7(4) . . ?
N32 C26 C21 117.2(4) . . ?
C16 N31 C31 119.7(4) . . ?
C26 N32 C36 121.9(4) . . ?
N31 C31 C32 111.8(3) . . ?
C31 C32 C33 112.0(4) . . ?
C34 C33 C32 113.6(4) . . ?
C33 C34 C35 114.0(4) . . ?
C36 C35 C34 112.3(4) . . ?
N32 C36 C35 112.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.088

data_4b
_database_code_depnum_ccdc_archive 'CCDC 720556'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H60 Cu N10 O4 S2'
_chemical_formula_weight         1184.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1605(10)
_cell_length_b                   15.0606(15)
_cell_length_c                   20.010(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.338(3)
_cell_angle_gamma                90.00
_cell_volume                     3012.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5918
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      26.00

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1238
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   sadabs

_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-APEX-2 CCD area detector'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37053
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5918
_reflns_number_gt                3119
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0820P)²+1.7294P] 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         5918
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1507
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.0000 0.0499(2) Uani 1 2 d S . .
S100 S 0.5636(2) 0.26612(12) 0.12028(11) 0.1397(8) Uani 1 1 d . . .
N100 N 0.5508(3) 0.1064(2) 0.05315(15) 0.0547(9) Uani 1 1 d . . .
C100 C 0.5572(4) 0.1721(3) 0.0817(2) 0.0549(11) Uani 1 1 d . . .
O16 O 0.5143(3) -0.0433(2) 0.26576(13) 0.0733(9) Uani 1 1 d . . .
N11 N 0.3679(3) -0.0320(2) 0.06294(14) 0.0467(8) Uani 1 1 d . . .
C11 C 0.3276(3) -0.0540(3) 0.17616(16) 0.0424(9) Uani 1 1 d . . .
C12 C 0.4077(4) -0.0316(3) 0.13005(17) 0.0470(10) Uani 1 1 d . . .
H12 H 0.4956 -0.0150 0.1470 0.056 Uiso 1 1 calc R . .
C13 C 0.2405(4) -0.0545(3) 0.03943(19) 0.0570(11) Uani 1 1 d . . .
H13 H 0.2104 -0.0556 -0.0073 0.068 Uiso 1 1 calc R . .
C14 C 0.1527(4) -0.0759(3) 0.08174(19) 0.0658(13) Uani 1 1 d . . .
H14 H 0.0645 -0.0906 0.0638 0.079 Uiso 1 1 calc R . .
C15 C 0.1964(4) -0.0756(3) 0.15091(17) 0.0562(11) Uani 1 1 d . . .
H15 H 0.1381 -0.0897 0.1802 0.067 Uiso 1 1 calc R . .
C16 C 0.3916(4) -0.0539(3) 0.24975(17) 0.0475(10) Uani 1 1 d . . .
O26 O -0.0186(2) 0.0622(2) 0.72744(12) 0.0675(9) Uani 1 1 d . . .
N21 N 0.3086(3) 0.0803(2) 0.92174(14) 0.0522(8) Uani 1 1 d . . .
C21 C 0.1652(3) 0.0977(3) 0.81352(17) 0.0434(9) Uani 1 1 d . . .
C22 C 0.2527(4) 0.0491(3) 0.86056(17) 0.0491(10) Uani 1 1 d . . .
H22 H 0.2738 -0.0083 0.8491 0.059 Uiso 1 1 calc R . .
C23 C 0.2753(4) 0.1612(3) 0.9372(2) 0.0618(12) Uani 1 1 d . . .
H23 H 0.3148 0.1846 0.9790 0.074 Uiso 1 1 calc R . .
C24 C 0.1855(5) 0.2126(3) 0.8948(3) 0.0825(15) Uani 1 1 d . . .
H24 H 0.1631 0.2688 0.9083 0.099 Uiso 1 1 calc R . .
C25 C 0.1289(5) 0.1801(3) 0.8324(2) 0.0720(13) Uani 1 1 d . . .
H25 H 0.0666 0.2137 0.8032 0.086 Uiso 1 1 calc R . .
C26 C 0.1031(4) 0.0608(3) 0.74578(17) 0.0460(10) Uani 1 1 d . . .
N31 N 0.3139(3) -0.0647(2) 0.29539(13) 0.0482(8) Uani 1 1 d . . .
H31 H 0.2293 -0.0718 0.2818 0.058 Uiso 1 1 calc R . .
N32 N 0.1864(3) 0.0297(2) 0.70712(14) 0.0490(8) Uani 1 1 d . . .
H32 H 0.2709 0.0288 0.7228 0.059 Uiso 1 1 calc R . .
C31 C 0.3667(4) -0.0650(3) 0.36789(17) 0.0528(11) Uani 1 1 d . . .
H31A H 0.4267 -0.0149 0.3791 0.063 Uiso 1 1 calc . . .
H31B H 0.4176 -0.1190 0.3798 0.063 Uiso 1 1 calc . . .
C32 C 0.2552(4) -0.0593(3) 0.40829(17) 0.0509(10) Uani 1 1 d . . .
H32A H 0.2000 -0.1121 0.3999 0.061 Uiso 1 1 calc . . .
H32B H 0.1994 -0.0084 0.3929 0.061 Uiso 1 1 calc . . .
C33 C 0.3067(4) -0.0508(3) 0.48411(17) 0.0559(11) Uani 1 1 d . . .
H33A H 0.3579 -0.1035 0.4998 0.067 Uiso 1 1 calc . . .
H33B H 0.3668 -0.0003 0.4920 0.067 Uiso 1 1 calc . . .
C34 C 0.1969(4) -0.0390(3) 0.52555(17) 0.0520(10) Uani 1 1 d . . .
H34A H 0.1464 -0.0939 0.5242 0.062 Uiso 1 1 calc . . .
H34B H 0.1362 0.0070 0.5047 0.062 Uiso 1 1 calc . . .
C35 C 0.2478(4) -0.0145(3) 0.59897(18) 0.0529(11) Uani 1 1 d . . .
H35A H 0.3080 -0.0605 0.6201 0.064 Uiso 1 1 calc . . .
H35B H 0.2982 0.0404 0.6006 0.064 Uiso 1 1 calc . . .
C36 C 0.1369(4) -0.0030(3) 0.63867(17) 0.0543(10) Uani 1 1 d . . .
H36A H 0.0716 0.0385 0.6151 0.065 Uiso 1 1 calc . . .
H36B H 0.0924 -0.0595 0.6414 0.065 Uiso 1 1 calc . . .
C1A C 0.3360(8) 0.1794(4) 0.4070(5) 0.124(2) Uani 1 1 d . . .
H1A H 0.4241 0.1677 0.4270 0.148 Uiso 1 1 calc R . .
C2A C 0.2356(12) 0.1989(5) 0.4477(4) 0.131(3) Uani 1 1 d . . .
H2A H 0.2562 0.1991 0.4949 0.158 Uiso 1 1 calc R . .
C3A C 0.1088(10) 0.2172(4) 0.4139(4) 0.116(2) Uani 1 1 d . . .
H3A H 0.0432 0.2307 0.4393 0.139 Uiso 1 1 calc R . .
C4A C -0.0463(9) 0.2003(5) 0.1291(5) 0.135(3) Uani 1 1 d . . .
H4A H -0.1360 0.2066 0.1095 0.162 Uiso 1 1 calc R . .
C5A C 0.0500(12) 0.1851(5) 0.0883(4) 0.134(3) Uani 1 1 d . . .
H5A H 0.0274 0.1826 0.0412 0.161 Uiso 1 1 calc R . .
C6A C 0.1795(10) 0.1741(4) 0.1214(4) 0.119(2) Uani 1 1 d . . .
H6A H 0.2443 0.1636 0.0949 0.143 Uiso 1 1 calc R . .
C7A C 0.2953(9) 0.1785(4) 0.3353(4) 0.1005(19) Uani 1 1 d . . .
C8A C 0.1641(9) 0.1960(4) 0.3047(4) 0.104(2) Uani 1 1 d . . .
C9A C 0.0744(10) 0.2165(4) 0.3454(4) 0.112(2) Uani 1 1 d . . .
C10A C -0.0049(9) 0.2060(4) 0.2016(4) 0.110(2) Uani 1 1 d . . .
C11A C 0.1287(8) 0.1925(4) 0.2289(3) 0.0948(18) Uani 1 1 d . . .
C12A C 0.2201(9) 0.1773(4) 0.1895(4) 0.109(2) Uani 1 1 d . . .
C13A C -0.0847(12) 0.2218(9) 0.2434(10) 0.111(4) Uani 0.50 1 d P . .
H13A H -0.1755 0.2285 0.2262 0.133 Uiso 0.50 1 calc PR . .
C14A C -0.0452(14) 0.2286(8) 0.3072(9) 0.098(4) Uani 0.50 1 d P . .
H14A H -0.1117 0.2450 0.3313 0.118 Uiso 0.50 1 calc PR . .
C13' C 0.3386(13) 0.1632(8) 0.2311(9) 0.095(4) Uani 0.50 1 d P . .
H13' H 0.4100 0.1546 0.2085 0.114 Uiso 0.50 1 calc PR . .
C14' C 0.3704(13) 0.1596(8) 0.2957(9) 0.098(4) Uani 0.50 1 d P . .
H14' H 0.4566 0.1412 0.3141 0.118 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 1.941(4) 3_655 ?
Cu1 N100 1.941(4) . ?
Cu1 N11 2.056(3) . ?
Cu1 N11 2.056(3) 3_655 ?
S100 C100 1.608(5) . ?
N100 C100 1.139(5) . ?
O16 C16 1.240(4) . ?
N11 C12 1.331(4) . ?
N11 C13 1.339(5) . ?
C11 C12 1.378(4) . ?
C11 C15 1.376(5) . ?
C11 C16 1.499(5) . ?
C13 C14 1.374(5) . ?
C14 C15 1.376(5) . ?
C16 N31 1.320(4) . ?
O26 C26 1.226(4) . ?
N21 C23 1.315(5) . ?
N21 C22 1.339(4) . ?
C21 C25 1.367(6) . ?
C21 C22 1.383(5) . ?
C21 C26 1.496(5) . ?
C23 C24 1.368(6) . ?
C24 C25 1.369(6) . ?
C26 N32 1.330(4) . ?
N31 C31 1.454(4) . ?
N32 C36 1.458(4) . ?
C31 C32 1.508(5) . ?
C32 C33 1.519(5) . ?
C33 C34 1.515(5) . ?
C34 C35 1.513(5) . ?
C35 C36 1.501(5) . ?
C1A C7A 1.419(9) . ?
C1A C2A 1.446(10) . ?
C2A C3A 1.371(10) . ?
C3A C9A 1.353(9) . ?
C4A C5A 1.400(10) . ?
C4A C10A 1.440(10) . ?
C5A C6A 1.372(10) . ?
C6A C12A 1.352(9) . ?
C7A C14' 1.229(13) . ?
C7A C8A 1.389(9) . ?
C8A C9A 1.362(9) . ?
C8A C11A 1.495(9) . ?
C9A C14A 1.327(14) . ?
C10A C13A 1.287(14) . ?
C10A C11A 1.384(9) . ?
C11A C12A 1.342(8) . ?
C12A C13' 1.352(14) . ?
C13A C14A 1.273(17) . ?
C13' C14' 1.276(16) . ?

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
N100 Cu1 N100 180.0(2) 3_655 . ?
N100 Cu1 N11 90.19(12) 3_655 . ?
N100 Cu1 N11 89.81(12) . . ?
N100 Cu1 N11 89.81(12) 3_655 3_655 ?
N100 Cu1 N11 90.19(12) . 3_655 ?
N11 Cu1 N11 180.0(2) . 3_655 ?
C100 N100 Cu1 168.0(4) . . ?
N100 C100 S100 178.3(4) . . ?
C12 N11 C13 117.1(3) . . ?
C12 N11 Cu1 120.2(3) . . ?
C13 N11 Cu1 122.7(2) . . ?
C12 C11 C15 117.5(3) . . ?
C12 C11 C16 116.9(3) . . ?
C15 C11 C16 125.6(3) . . ?
N11 C12 C11 124.4(4) . . ?
N11 C13 C14 122.5(3) . . ?
C13 C14 C15 119.4(4) . . ?
C14 C15 C11 119.1(3) . . ?
O16 C16 N31 122.4(3) . . ?
O16 C16 C11 119.5(3) . . ?
N31 C16 C11 118.1(3) . . ?
C23 N21 C22 117.0(4) . . ?
C25 C21 C22 117.7(4) . . ?
C25 C21 C26 119.8(4) . . ?
C22 C21 C26 122.3(4) . . ?
N21 C22 C21 123.5(4) . . ?
N21 C23 C24 123.3(4) . . ?
C23 C24 C25 119.2(4) . . ?
C21 C25 C24 119.1(4) . . ?
O26 C26 N32 123.0(3) . . ?
O26 C26 C21 120.3(3) . . ?
N32 C26 C21 116.7(3) . . ?
C16 N31 C31 122.1(3) . . ?
C26 N32 C36 121.1(3) . . ?
N31 C31 C32 110.9(3) . . ?
C31 C32 C33 112.5(3) . . ?
C34 C33 C32 113.6(3) . . ?
C33 C34 C35 113.8(3) . . ?
C36 C35 C34 112.6(3) . . ?
N32 C36 C35 111.8(3) . . ?
C7A C1A C2A 117.7(8) . . ?
C3A C2A C1A 117.3(7) . . ?
C9A C3A C2A 123.2(8) . . ?
C5A C4A C10A 119.2(8) . . ?
C6A C5A C4A 116.7(7) . . ?
C12A C6A C5A 125.0(8) . . ?
C14' C7A C8A 114.6(10) . . ?
C14' C7A C1A 123.6(12) . . ?
C8A C7A C1A 121.8(8) . . ?
C9A C8A C7A 118.1(8) . . ?
C9A C8A C11A 123.3(8) . . ?
C7A C8A C11A 118.6(8) . . ?
C14A C9A C3A 128.7(11) . . ?
C14A C9A C8A 109.3(9) . . ?
C3A C9A C8A 121.9(9) . . ?
C13A C10A C11A 117.3(11) . . ?
C13A C10A C4A 124.2(12) . . ?
C11A C10A C4A 118.5(7) . . ?
C12A C11A C10A 121.7(7) . . ?
C12A C11A C8A 122.4(8) . . ?
C10A C11A C8A 115.8(8) . . ?
C11A C12A C6A 118.7(8) . . ?
C11A C12A C13' 107.4(9) . . ?
C6A C12A C13' 133.8(11) . . ?
C14A C13A C10A 123.0(13) . . ?
C13A C14A C9A 131.1(13) . . ?
C14' C13' C12A 131.7(13) . . ?
C7A C14' C13' 124.8(14) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.062

data_5
_database_code_depnum_ccdc_archive 'CCDC 720557'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H38 Cu N12 O4 S2'
_chemical_formula_weight         1022.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu 0.3201 1.2651 '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                   8.1942(7)
_cell_length_b                   10.0010(9)
_cell_length_c                   14.8220(13)
_cell_angle_alpha                75.664(3)
_cell_angle_beta                 85.553(3)
_cell_angle_gamma                85.294(3)
_cell_volume                     1170.81(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4555
_cell_measurement_theta_min      1.42
_cell_measurement_theta_max      26.00

_exptl_crystal_description       square
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             527
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   SADABS

_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-APEX-2 CCD area detector'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14887
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4555
_reflns_number_gt                3076
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0588P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4555
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.5000 0.03756(17) Uani 1 2 d S . .
S100 S 0.66794(13) 0.12590(11) 0.19107(6) 0.0704(3) Uani 1 1 d . . .
N100 N 0.6095(3) -0.0049(3) 0.37781(15) 0.0415(6) Uani 1 1 d . . .
C100 C 0.6351(3) 0.0494(3) 0.29981(19) 0.0365(7) Uani 1 1 d . . .
N11 N 0.2917(3) -0.0697(2) 0.46134(14) 0.0322(5) Uani 1 1 d . . .
N12 N 0.0814(3) -0.0361(2) 0.24731(13) 0.0318(5) Uani 1 1 d . . .
H12 H 0.0876 0.0502 0.2204 0.038 Uiso 1 1 calc R . .
C11 C 0.1131(3) -0.0801(2) 0.34320(16) 0.0285(6) Uani 1 1 d . . .
C12 C 0.2504(3) -0.0361(3) 0.37200(17) 0.0317(6) Uani 1 1 d . . .
H12A H 0.3181 0.0196 0.3275 0.038 Uiso 1 1 calc R . .
C13 C 0.1937(3) -0.1522(3) 0.52399(18) 0.0370(7) Uani 1 1 d . . .
H13 H 0.2210 -0.1783 0.5859 0.044 Uiso 1 1 calc R . .
C14 C 0.0547(3) -0.1994(3) 0.49997(18) 0.0392(7) Uani 1 1 d . . .
H14 H -0.0106 -0.2562 0.5453 0.047 Uiso 1 1 calc R . .
C15 C 0.0116(3) -0.1625(3) 0.40815(18) 0.0356(6) Uani 1 1 d . . .
H15 H -0.0831 -0.1925 0.3909 0.043 Uiso 1 1 calc R . .
O20 O 0.0252(3) -0.24429(18) 0.22775(12) 0.0458(5) Uani 1 1 d . . .
C20 C 0.0421(3) -0.1208(3) 0.19579(17) 0.0302(6) Uani 1 1 d . . .
C21 C 0.0221(3) -0.0550(2) 0.09417(16) 0.0274(6) Uani 1 1 d . . .
C22 C 0.1130(3) 0.0521(3) 0.04430(17) 0.0321(6) Uani 1 1 d . . .
H22 H 0.1898 0.0871 0.0738 0.038 Uiso 1 1 calc R . .
C23 C -0.0905(3) -0.1073(3) 0.04913(17) 0.0317(6) Uani 1 1 d . . .
H23 H -0.1513 -0.1803 0.0822 0.038 Uiso 1 1 calc R . .
N31 N 0.4019(3) 0.2582(2) 0.42964(15) 0.0406(6) Uani 1 1 d . . .
N32 N 0.1790(3) 0.4655(2) 0.22928(14) 0.0342(5) Uani 1 1 d . . .
H32 H 0.1653 0.5529 0.2054 0.041 Uiso 1 1 calc R . .
C31 C 0.2455(3) 0.4229(3) 0.31822(17) 0.0312(6) Uani 1 1 d . . .
C32 C 0.3449(3) 0.3022(3) 0.34477(18) 0.0363(6) Uani 1 1 d . . .
H32A H 0.3729 0.2497 0.3014 0.044 Uiso 1 1 calc R . .
C33 C 0.3669(4) 0.3381(3) 0.4886(2) 0.0475(8) Uani 1 1 d . . .
H33 H 0.4063 0.3087 0.5479 0.057 Uiso 1 1 calc R . .
C34 C 0.2761(4) 0.4610(3) 0.4671(2) 0.0555(9) Uani 1 1 d . . .
H34 H 0.2573 0.5147 0.5103 0.067 Uiso 1 1 calc R . .
C35 C 0.2127(4) 0.5045(3) 0.3806(2) 0.0471(8) Uani 1 1 d . . .
H35 H 0.1489 0.5873 0.3646 0.056 Uiso 1 1 calc R . .
O40 O 0.1554(3) 0.25344(19) 0.20477(14) 0.0500(6) Uani 1 1 d . . .
C40 C 0.1356(3) 0.3797(3) 0.17897(18) 0.0328(6) Uani 1 1 d . . .
C41 C 0.0632(3) 0.4463(3) 0.08731(17) 0.0302(6) Uani 1 1 d . . .
C42 C 0.0980(3) 0.5782(3) 0.03585(18) 0.0345(6) Uani 1 1 d . . .
H42 H 0.1640 0.6312 0.0596 0.041 Uiso 1 1 calc R . .
C43 C -0.0347(3) 0.3694(3) 0.05057(17) 0.0347(6) Uani 1 1 d . . .
H43 H -0.0583 0.2810 0.0845 0.042 Uiso 1 1 calc R . .
N200 N 0.7885(5) 0.4469(4) 0.3196(2) 0.0902(11) Uani 1 1 d . . .
C200 C 0.7123(5) 0.5199(4) 0.2649(2) 0.0631(10) Uani 1 1 d . . .
C201 C 0.6216(4) 0.6141(3) 0.1937(2) 0.0474(8) Uani 1 1 d . . .
C202 C 0.6106(4) 0.5843(4) 0.1090(2) 0.0601(9) Uani 1 1 d . . .
H202 H 0.6559 0.5007 0.0986 0.072 Uiso 1 1 calc R . .
C203 C 0.5316(4) 0.6797(4) 0.0390(2) 0.0673(10) Uani 1 1 d . . .
H203 H 0.5265 0.6610 -0.0191 0.081 Uiso 1 1 calc R . .
C204 C 0.4614(4) 0.8006(4) 0.0549(3) 0.0619(9) Uani 1 1 d . . .
H204 H 0.4074 0.8640 0.0079 0.074 Uiso 1 1 calc R . .
C205 C 0.4704(4) 0.8288(4) 0.1401(3) 0.0662(10) Uani 1 1 d . . .
H205 H 0.4218 0.9111 0.1509 0.079 Uiso 1 1 calc R . .
C206 C 0.5500(4) 0.7372(4) 0.2090(2) 0.0608(9) Uani 1 1 d . . .
H206 H 0.5562 0.7575 0.2665 0.073 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 1.968(2) 2_656 ?
Cu1 N100 1.968(2) . ?
Cu1 N11 2.067(2) . ?
Cu1 N11 2.067(2) 2_656 ?
S100 C100 1.616(3) . ?
N100 C100 1.160(3) . ?
N11 C13 1.342(3) . ?
N11 C12 1.346(3) . ?
N12 C20 1.345(3) . ?
N12 C11 1.418(3) . ?
C11 C15 1.376(3) . ?
C11 C12 1.375(3) . ?
C13 C14 1.372(4) . ?
C14 C15 1.385(4) . ?
O20 C20 1.223(3) . ?
C20 C21 1.503(3) . ?
C21 C22 1.379(3) . ?
C21 C23 1.385(3) . ?
C22 C23 1.379(3) 2 ?
C23 C22 1.379(3) 2 ?
N31 C33 1.324(3) . ?
N31 C32 1.333(3) . ?
N32 C40 1.351(3) . ?
N32 C31 1.418(3) . ?
C31 C35 1.375(4) . ?
C31 C32 1.389(4) . ?
C33 C34 1.363(4) . ?
C34 C35 1.377(4) . ?
O40 C40 1.226(3) . ?
C40 C41 1.501(4) . ?
C41 C43 1.382(3) . ?
C41 C42 1.390(4) . ?
C42 C43 1.382(4) 2_565 ?
C43 C42 1.382(4) 2_565 ?
N200 C200 1.136(4) . ?
C200 C201 1.438(5) . ?
C201 C202 1.372(4) . ?
C201 C206 1.382(4) . ?
C202 C203 1.385(5) . ?
C203 C204 1.363(5) . ?
C204 C205 1.369(5) . ?
C205 C206 1.360(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
N100 Cu1 N100 180.0 2_656 . ?
N100 Cu1 N11 90.22(9) 2_656 . ?
N100 Cu1 N11 89.78(9) . . ?
N100 Cu1 N11 89.78(9) 2_656 2_656 ?
N100 Cu1 N11 90.22(9) . 2_656 ?
N11 Cu1 N11 180.0 . 2_656 ?
C100 N100 Cu1 148.9(2) . . ?
N100 C100 S100 179.2(3) . . ?
C13 N11 C12 117.3(2) . . ?
C13 N11 Cu1 121.39(17) . . ?
C12 N11 Cu1 121.31(17) . . ?
C20 N12 C11 124.1(2) . . ?
C15 C11 C12 119.1(2) . . ?
C15 C11 N12 122.9(2) . . ?
C12 C11 N12 118.0(2) . . ?
N11 C12 C11 123.3(2) . . ?
N11 C13 C14 122.4(2) . . ?
C13 C14 C15 119.9(3) . . ?
C11 C15 C14 118.0(3) . . ?
O20 C20 N12 123.3(2) . . ?
O20 C20 C21 121.0(2) . . ?
N12 C20 C21 115.7(2) . . ?
C22 C21 C23 119.3(2) . . ?
C22 C21 C20 122.9(2) . . ?
C23 C21 C20 117.8(2) . . ?
C21 C22 C23 120.2(2) . 2 ?
C22 C23 C21 120.5(2) 2 . ?
C33 N31 C32 117.4(2) . . ?
C40 N32 C31 125.3(2) . . ?
C35 C31 C32 118.3(2) . . ?
C35 C31 N32 119.2(2) . . ?
C32 C31 N32 122.5(2) . . ?
N31 C32 C31 122.9(2) . . ?
N31 C33 C34 123.6(3) . . ?
C33 C34 C35 119.1(3) . . ?
C31 C35 C34 118.5(3) . . ?
O40 C40 N32 122.8(2) . . ?
O40 C40 C41 120.5(2) . . ?
N32 C40 C41 116.7(2) . . ?
C43 C41 C42 119.0(2) . . ?
C43 C41 C40 118.1(2) . . ?
C42 C41 C40 122.9(2) . . ?
C43 C42 C41 120.0(2) 2_565 . ?
C41 C43 C42 121.0(2) . 2_565 ?
N200 C200 C201 177.8(4) . . ?
C202 C201 C206 119.6(3) . . ?
C202 C201 C200 120.0(3) . . ?
C206 C201 C200 120.3(3) . . ?
C201 C202 C203 119.5(3) . . ?
C204 C203 C202 120.3(3) . . ?
C203 C204 C205 119.9(3) . . ?
C206 C205 C204 120.5(3) . . ?
C205 C206 C201 120.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.055


