# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

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

data_2
_audit_block_doi                 10.5517/cc10ccnd
_database_code_depnum_ccdc_archive 'CCDC 934453'
_audit_update_record             
;
2015-06-13 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H65 Cl4 Cu N14 O14.50'
_chemical_formula_weight         1371.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.798(7)
_cell_length_b                   14.565(11)
_cell_length_c                   15.456(12)
_cell_angle_alpha                78.075(16)
_cell_angle_beta                 74.593(15)
_cell_angle_gamma                79.602(16)
_cell_volume                     1852(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    800
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      17.21

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.084 0.078 0.754 71 6 ' '
2 0.084 0.922 0.246 71 6 ' '
3 0.340 0.298 0.368 46 4 ' '
4 0.659 0.702 0.632 46 4 ' '
_platon_squeeze_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 APEX II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8847
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.2152
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6390
_reflns_number_gt                2005
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0029P)²+0.0273P] 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         6390
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2340
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
Cu Cu 0.5000 0.0000 0.5000 0.0647(4) Uani 1 2 d S . .
Cl1 Cl 0.8651(3) 0.48996(16) 0.10963(16) 0.1499(10) Uani 1 1 d . . .
Cl2 Cl -0.0065(4) 0.25780(19) 0.9924(2) 0.1915(13) Uani 1 1 d . . .
N2 N 0.6171(6) 0.2427(3) 0.5558(3) 0.0655(15) Uani 1 1 d . . .
O1 O 0.6963(5) 0.3932(3) 0.5134(4) 0.0767(14) Uani 1 1 d . . .
N1 N 0.5196(6) 0.1233(3) 0.5347(3) 0.0658(15) Uani 1 1 d . . .
N3 N 0.4551(8) 0.2695(4) 0.5740(4) 0.107(2) Uani 1 1 d . . .
C9 C 0.8306(9) 0.3441(5) 0.3629(7) 0.083(2) Uani 1 1 d . . .
H9 H 0.8696 0.2841 0.3892 0.100 Uiso 1 1 calc R . .
N4 N 0.4092(8) -0.0500(4) 0.6333(4) 0.0750(17) Uani 1 1 d . . .
C10 C 0.7151(9) 0.3185(5) 0.6587(6) 0.085(2) Uani 1 1 d . . .
C1 C 0.6520(7) 0.1569(4) 0.5349(4) 0.0621(17) Uani 1 1 d . . .
H1 H 0.7542 0.1241 0.5220 0.074 Uiso 1 1 calc R . .
C8 C 0.8645(9) 0.3703(6) 0.2690(7) 0.091(2) Uani 1 1 d . . .
H8 H 0.9217 0.3257 0.2331 0.109 Uiso 1 1 calc R . .
C15 C 0.2570(10) -0.0672(6) 0.6810(6) 0.104(3) Uani 1 1 d . . .
H15 H 0.1709 -0.0545 0.6541 0.124 Uiso 1 1 calc R . .
C4 C 0.7367(8) 0.4089(5) 0.4181(6) 0.0625(19) Uani 1 1 d . . .
N5 N 0.3946(9) -0.1062(4) 0.7767(5) 0.0863(18) Uani 1 1 d . . .
C5 C 0.6825(9) 0.4971(6) 0.3773(7) 0.093(2) Uani 1 1 d . . .
H5 H 0.6189 0.5406 0.4126 0.112 Uiso 1 1 calc R . .
C17 C 0.4331(10) -0.1361(6) 0.8662(6) 0.101(3) Uani 1 1 d . . .
H17 H 0.3400 -0.1585 0.9111 0.121 Uiso 1 1 calc R . .
O3 O 0.4815(8) -0.0635(6) 0.8962(4) 0.123(2) Uani 1 1 d . . .
C16 C 0.4860(10) -0.0742(5) 0.6969(6) 0.081(2) Uani 1 1 d . . .
H16 H 0.5934 -0.0697 0.6877 0.098 Uiso 1 1 calc R . .
C3 C 0.7257(7) 0.3043(5) 0.5616(5) 0.0654(19) Uani 1 1 d . . .
H3 H 0.8347 0.2772 0.5357 0.078 Uiso 1 1 calc R . .
C7 C 0.8184(11) 0.4566(8) 0.2284(6) 0.096(3) Uani 1 1 d . . .
C18 C 0.3633(12) 0.0117(10) 0.9181(9) 0.107(3) Uani 1 1 d . . .
N6 N 0.2449(8) -0.1029(5) 0.7670(5) 0.109(2) Uani 1 1 d . . .
C12 C 0.9799(11) 0.3780(6) 0.6027(6) 0.150(4) Uani 1 1 d . . .
H12A H 1.0348 0.4260 0.6104 0.225 Uiso 1 1 calc R . .
H12B H 0.9509 0.3952 0.5453 0.225 Uiso 1 1 calc R . .
H12C H 1.0483 0.3186 0.6042 0.225 Uiso 1 1 calc R . .
O2 O 0.6158(7) 0.2824(4) 0.7207(4) 0.132(2) Uani 1 1 d . . .
C2 C 0.4020(9) 0.1965(5) 0.5593(5) 0.103(3) Uani 1 1 d . . .
H2 H 0.2947 0.1944 0.5650 0.123 Uiso 1 1 calc R . .
C21 C 0.1367(14) 0.1612(9) 0.9632(10) 0.125(3) Uani 1 1 d . . .
C27 C 0.7120(13) -0.3879(6) 0.8905(6) 0.171(4) Uani 1 1 d . . .
H27A H 0.7526 -0.3805 0.8257 0.257 Uiso 1 1 calc R . .
H27B H 0.6868 -0.4512 0.9136 0.257 Uiso 1 1 calc R . .
H27C H 0.7909 -0.3764 0.9182 0.257 Uiso 1 1 calc R . .
C24 C 0.5784(14) -0.2210(9) 0.8598(6) 0.142(4) Uani 1 1 d . . .
C19 C 0.2444(15) -0.0014(8) 0.9991(7) 0.125(3) Uani 1 1 d . . .
H19 H 0.2402 -0.0599 1.0370 0.150 Uiso 1 1 calc R . .
C20 C 0.1344(12) 0.0754(10) 1.0204(6) 0.119(3) Uani 1 1 d . . .
H20 H 0.0569 0.0692 1.0747 0.143 Uiso 1 1 calc R . .
C23 C 0.3744(15) 0.0970(11) 0.8605(7) 0.135(4) Uani 1 1 d . . .
H23 H 0.4586 0.1042 0.8095 0.161 Uiso 1 1 calc R . .
C11 C 0.8356(12) 0.3690(8) 0.6768(6) 0.127(3) Uani 1 1 d . . .
O4 O 0.7196(10) -0.1943(5) 0.8173(5) 0.197(3) Uani 1 1 d . . .
C6 C 0.7230(11) 0.5215(6) 0.2826(9) 0.110(3) Uani 1 1 d . . .
H6 H 0.6863 0.5814 0.2552 0.132 Uiso 1 1 calc R . .
C28 C 0.4450(14) -0.3400(8) 0.8581(10) 0.300(10) Uani 1 1 d . . .
H28A H 0.3383 -0.3358 0.8952 0.450 Uiso 1 1 calc R . .
H28B H 0.4777 -0.4026 0.8436 0.450 Uiso 1 1 calc R . .
H28C H 0.4490 -0.2948 0.8030 0.450 Uiso 1 1 calc R . .
C25 C 0.5627(12) -0.3175(6) 0.9129(7) 0.119(3) Uani 1 1 d . . .
C26 C 0.4872(13) -0.3158(7) 1.0113(7) 0.191(5) Uani 1 1 d . . .
H26A H 0.5626 -0.3022 1.0402 0.286 Uiso 1 1 calc R . .
H26B H 0.4541 -0.3764 1.0399 0.286 Uiso 1 1 calc R . .
H26C H 0.3964 -0.2678 1.0170 0.286 Uiso 1 1 calc R . .
C22 C 0.254(2) 0.1739(9) 0.8808(10) 0.159(4) Uani 1 1 d . . .
H22 H 0.2520 0.2312 0.8409 0.191 Uiso 1 1 calc R . .
C14 C 0.8510(19) 0.3455(13) 0.7684(8) 0.350(12) Uani 1 1 d . . .
H14A H 0.8784 0.2783 0.7835 0.524 Uiso 1 1 calc R . .
H14B H 0.7519 0.3653 0.8084 0.524 Uiso 1 1 calc R . .
H14C H 0.9329 0.3772 0.7751 0.524 Uiso 1 1 calc R . .
C13 C 0.7464(15) 0.4758(9) 0.6762(9) 0.254(8) Uani 1 1 d . . .
H13A H 0.6796 0.4818 0.7355 0.381 Uiso 1 1 calc R . .
H13B H 0.6825 0.4904 0.6323 0.381 Uiso 1 1 calc R . .
H13C H 0.8240 0.5189 0.6604 0.381 Uiso 1 1 calc R . .
O5 O 0.2338(7) 0.0522(3) 0.4750(4) 0.112(2) Uani 1 1 d . . .
O7 O 0.0234(8) 0.1062(5) 0.4237(5) 0.160(3) Uani 1 1 d . . .
O6 O 0.0513(8) 0.1449(5) 0.5399(6) 0.203(4) Uani 1 1 d . . .
N7 N 0.1097(10) 0.1031(5) 0.4732(5) 0.095(2) 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
Cu N1 2.025(5) . ?
Cu N1 2.025(5) 2_656 ?
Cu N4 2.032(6) . ?
Cu N4 2.032(6) 2_656 ?
Cu O5 2.435(6) . ?
Cu O5 2.435(6) 2_656 ?
Cl1 C7 1.754(8) . ?
Cl2 C21 1.758(11) . ?
N2 C1 1.318(6) . ?
N2 N3 1.377(7) . ?
N2 C3 1.454(6) . ?
O1 C3 1.371(6) . ?
O1 C4 1.401(7) . ?
N1 C1 1.343(6) . ?
N1 C2 1.383(7) . ?
N3 C2 1.319(6) . ?
C9 C8 1.387(8) . ?
C9 C4 1.406(8) . ?
C9 H9 0.9300 . ?
N4 C16 1.293(7) . ?
N4 C15 1.386(9) . ?
C10 O2 1.213(7) . ?
C10 C11 1.506(9) . ?
C10 C3 1.533(8) . ?
C1 H1 0.9300 . ?
C8 C7 1.329(9) . ?
C8 H8 0.9300 . ?
C15 N6 1.306(8) . ?
C15 H15 0.9300 . ?
C4 C5 1.371(8) . ?
N5 C16 1.325(8) . ?
N5 N6 1.357(8) . ?
N5 C17 1.470(9) . ?
C5 C6 1.396(9) . ?
C5 H5 0.9300 . ?
C17 O3 1.409(8) . ?
C17 C24 1.607(11) . ?
C17 H17 0.9800 . ?
O3 C18 1.397(9) . ?
C16 H16 0.9300 . ?
C3 H3 0.9800 . ?
C7 C6 1.403(10) . ?
C18 C23 1.375(11) . ?
C18 C19 1.405(11) . ?
C12 C11 1.472(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C2 H2 0.9300 . ?
C21 C20 1.373(11) . ?
C21 C22 1.411(13) . ?
C27 C25 1.521(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 O4 1.327(11) . ?
C24 C25 1.485(12) . ?
C19 C20 1.374(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C23 C22 1.421(12) . ?
C23 H23 0.9300 . ?
C11 C14 1.423(11) . ?
C11 C13 1.610(14) . ?
C6 H6 0.9300 . ?
C28 C25 1.611(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C25 C26 1.492(11) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C22 H22 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O5 N7 1.207(7) . ?
O7 N7 1.202(7) . ?
O6 N7 1.251(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
N1 Cu N1 180.00(8) . 2_656 ?
N1 Cu N4 89.4(2) . . ?
N1 Cu N4 90.6(2) 2_656 . ?
N1 Cu N4 90.6(2) . 2_656 ?
N1 Cu N4 89.4(2) 2_656 2_656 ?
N4 Cu N4 180.0 . 2_656 ?
N1 Cu O5 94.56(18) . . ?
N1 Cu O5 85.44(18) 2_656 . ?
N4 Cu O5 91.2(2) . . ?
N4 Cu O5 88.8(2) 2_656 . ?
N1 Cu O5 85.44(18) . 2_656 ?
N1 Cu O5 94.56(18) 2_656 2_656 ?
N4 Cu O5 88.8(2) . 2_656 ?
N4 Cu O5 91.2(2) 2_656 2_656 ?
O5 Cu O5 180.0 . 2_656 ?
C1 N2 N3 110.2(5) . . ?
C1 N2 C3 128.1(6) . . ?
N3 N2 C3 121.7(5) . . ?
C3 O1 C4 120.5(5) . . ?
C1 N1 C2 102.2(5) . . ?
C1 N1 Cu 128.6(4) . . ?
C2 N1 Cu 129.1(4) . . ?
C2 N3 N2 102.7(5) . . ?
C8 C9 C4 119.5(7) . . ?
C8 C9 H9 120.2 . . ?
C4 C9 H9 120.2 . . ?
C16 N4 C15 101.6(6) . . ?
C16 N4 Cu 126.7(6) . . ?
C15 N4 Cu 131.8(6) . . ?
O2 C10 C11 121.0(8) . . ?
O2 C10 C3 118.7(7) . . ?
C11 C10 C3 120.1(7) . . ?
N2 C1 N1 110.7(6) . . ?
N2 C1 H1 124.7 . . ?
N1 C1 H1 124.7 . . ?
C7 C8 C9 122.5(8) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
N6 C15 N4 114.2(7) . . ?
N6 C15 H15 122.9 . . ?
N4 C15 H15 122.9 . . ?
C5 C4 O1 115.3(8) . . ?
C5 C4 C9 118.9(8) . . ?
O1 C4 C9 125.8(7) . . ?
C16 N5 N6 108.9(7) . . ?
C16 N5 C17 129.6(8) . . ?
N6 N5 C17 121.4(8) . . ?
C4 C5 C6 119.8(8) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
O3 C17 N5 113.2(6) . . ?
O3 C17 C24 106.8(9) . . ?
N5 C17 C24 109.1(7) . . ?
O3 C17 H17 109.2 . . ?
N5 C17 H17 109.2 . . ?
C24 C17 H17 109.2 . . ?
C18 O3 C17 115.5(7) . . ?
N4 C16 N5 112.5(8) . . ?
N4 C16 H16 123.8 . . ?
N5 C16 H16 123.8 . . ?
O1 C3 N2 111.2(5) . . ?
O1 C3 C10 105.8(5) . . ?
N2 C3 C10 114.2(5) . . ?
O1 C3 H3 108.5 . . ?
N2 C3 H3 108.5 . . ?
C10 C3 H3 108.5 . . ?
C8 C7 C6 118.4(8) . . ?
C8 C7 Cl1 122.3(9) . . ?
C6 C7 Cl1 119.2(9) . . ?
C23 C18 O3 117.4(13) . . ?
C23 C18 C19 123.1(10) . . ?
O3 C18 C19 119.4(13) . . ?
C15 N6 N5 102.9(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C2 N1 114.2(6) . . ?
N3 C2 H2 122.9 . . ?
N1 C2 H2 122.9 . . ?
C20 C21 C22 121.0(11) . . ?
C20 C21 Cl2 120.2(12) . . ?
C22 C21 Cl2 118.8(13) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C24 C25 121.5(10) . . ?
O4 C24 C17 114.7(10) . . ?
C25 C24 C17 122.7(9) . . ?
C20 C19 C18 117.7(10) . . ?
C20 C19 H19 121.2 . . ?
C18 C19 H19 121.2 . . ?
C21 C20 C19 121.4(10) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C18 C23 C22 118.2(11) . . ?
C18 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C14 C11 C12 118.9(10) . . ?
C14 C11 C10 113.2(8) . . ?
C12 C11 C10 114.5(7) . . ?
C14 C11 C13 100.2(10) . . ?
C12 C11 C13 104.1(9) . . ?
C10 C11 C13 102.7(8) . . ?
C5 C6 C7 120.8(9) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C25 C26 112.1(8) . . ?
C24 C25 C27 113.3(9) . . ?
C26 C25 C27 116.9(8) . . ?
C24 C25 C28 94.2(9) . . ?
C26 C25 C28 113.2(10) . . ?
C27 C25 C28 104.6(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C22 C23 118.3(12) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N7 O5 Cu 158.5(5) . . ?
O7 N7 O5 127.5(8) . . ?
O7 N7 O6 115.5(9) . . ?
O5 N7 O6 115.7(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
N1 Cu N1 C1 -114(100) 2_656 . . . ?
N4 Cu N1 C1 108.5(5) . . . . ?
N4 Cu N1 C1 -71.5(5) 2_656 . . . ?
O5 Cu N1 C1 -160.4(5) . . . . ?
O5 Cu N1 C1 19.6(5) 2_656 . . . ?
N1 Cu N1 C2 62(100) 2_656 . . . ?
N4 Cu N1 C2 -75.5(6) . . . . ?
N4 Cu N1 C2 104.5(6) 2_656 . . . ?
O5 Cu N1 C2 15.6(6) . . . . ?
O5 Cu N1 C2 -164.4(6) 2_656 . . . ?
C1 N2 N3 C2 -2.1(7) . . . . ?
C3 N2 N3 C2 178.7(6) . . . . ?
N1 Cu N4 C16 -71.4(6) . . . . ?
N1 Cu N4 C16 108.6(6) 2_656 . . . ?
N4 Cu N4 C16 49(100) 2_656 . . . ?
O5 Cu N4 C16 -165.9(6) . . . . ?
O5 Cu N4 C16 14.1(6) 2_656 . . . ?
N1 Cu N4 C15 108.3(7) . . . . ?
N1 Cu N4 C15 -71.7(7) 2_656 . . . ?
N4 Cu N4 C15 -131(100) 2_656 . . . ?
O5 Cu N4 C15 13.8(7) . . . . ?
O5 Cu N4 C15 -166.2(7) 2_656 . . . ?
N3 N2 C1 N1 2.1(7) . . . . ?
C3 N2 C1 N1 -178.7(6) . . . . ?
C2 N1 C1 N2 -1.1(7) . . . . ?
Cu N1 C1 N2 175.7(4) . . . . ?
C4 C9 C8 C7 3.6(11) . . . . ?
C16 N4 C15 N6 -2.3(9) . . . . ?
Cu N4 C15 N6 177.9(5) . . . . ?
C3 O1 C4 C5 171.4(5) . . . . ?
C3 O1 C4 C9 -11.0(9) . . . . ?
C8 C9 C4 C5 -0.8(9) . . . . ?
C8 C9 C4 O1 -178.3(5) . . . . ?
O1 C4 C5 C6 176.8(6) . . . . ?
C9 C4 C5 C6 -1.0(10) . . . . ?
C16 N5 C17 O3 60.3(10) . . . . ?
N6 N5 C17 O3 -115.3(8) . . . . ?
C16 N5 C17 C24 -58.4(11) . . . . ?
N6 N5 C17 C24 125.9(8) . . . . ?
N5 C17 O3 C18 68.3(10) . . . . ?
C24 C17 O3 C18 -171.6(8) . . . . ?
C15 N4 C16 N5 1.6(8) . . . . ?
Cu N4 C16 N5 -178.6(4) . . . . ?
N6 N5 C16 N4 -0.5(9) . . . . ?
C17 N5 C16 N4 -176.7(7) . . . . ?
C4 O1 C3 N2 -72.2(7) . . . . ?
C4 O1 C3 C10 163.3(5) . . . . ?
C1 N2 C3 O1 130.3(6) . . . . ?
N3 N2 C3 O1 -50.6(8) . . . . ?
C1 N2 C3 C10 -110.2(7) . . . . ?
N3 N2 C3 C10 68.9(8) . . . . ?
O2 C10 C3 O1 119.2(8) . . . . ?
C11 C10 C3 O1 -66.0(9) . . . . ?
O2 C10 C3 N2 -3.3(10) . . . . ?
C11 C10 C3 N2 171.4(7) . . . . ?
C9 C8 C7 C6 -4.3(11) . . . . ?
C9 C8 C7 Cl1 178.7(5) . . . . ?
C17 O3 C18 C23 -109.1(9) . . . . ?
C17 O3 C18 C19 74.0(10) . . . . ?
N4 C15 N6 N5 2.0(10) . . . . ?
C16 N5 N6 C15 -0.9(9) . . . . ?
C17 N5 N6 C15 175.6(7) . . . . ?
N2 N3 C2 N1 1.4(8) . . . . ?
C1 N1 C2 N3 -0.2(8) . . . . ?
Cu N1 C2 N3 -177.0(5) . . . . ?
O3 C17 C24 O4 -47.5(11) . . . . ?
N5 C17 C24 O4 75.1(11) . . . . ?
O3 C17 C24 C25 120.4(9) . . . . ?
N5 C17 C24 C25 -116.9(9) . . . . ?
C23 C18 C19 C20 0.4(14) . . . . ?
O3 C18 C19 C20 177.1(7) . . . . ?
C22 C21 C20 C19 -0.9(15) . . . . ?
Cl2 C21 C20 C19 179.6(7) . . . . ?
C18 C19 C20 C21 2.3(13) . . . . ?
O3 C18 C23 C22 179.0(8) . . . . ?
C19 C18 C23 C22 -4.3(14) . . . . ?
O2 C10 C11 C14 17.8(17) . . . . ?
C3 C10 C11 C14 -156.8(12) . . . . ?
O2 C10 C11 C12 158.6(10) . . . . ?
C3 C10 C11 C12 -16.0(13) . . . . ?
O2 C10 C11 C13 -89.3(11) . . . . ?
C3 C10 C11 C13 96.1(9) . . . . ?
C4 C5 C6 C7 0.2(11) . . . . ?
C8 C7 C6 C5 2.4(12) . . . . ?
Cl1 C7 C6 C5 179.5(5) . . . . ?
O4 C24 C25 C26 117.8(11) . . . . ?
C17 C24 C25 C26 -49.3(12) . . . . ?
O4 C24 C25 C27 -17.2(14) . . . . ?
C17 C24 C25 C27 175.7(8) . . . . ?
O4 C24 C25 C28 -125.0(11) . . . . ?
C17 C24 C25 C28 67.8(11) . . . . ?
C20 C21 C22 C23 -3.1(16) . . . . ?
Cl2 C21 C22 C23 176.4(7) . . . . ?
C18 C23 C22 C21 5.5(15) . . . . ?
N1 Cu O5 N7 -4.9(15) . . . . ?
N1 Cu O5 N7 175.1(15) 2_656 . . . ?
N4 Cu O5 N7 84.6(15) . . . . ?
N4 Cu O5 N7 -95.4(15) 2_656 . . . ?
O5 Cu O5 N7 -155(100) 2_656 . . . ?
Cu O5 N7 O7 152.6(11) . . . . ?
Cu O5 N7 O6 -40.9(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.063
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/cc13yhk3
_database_code_depnum_ccdc_archive 'CCDC 1041245'
_audit_update_record             
;
2015-06-15 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H38 Cl4 Cu N6 O5'
_chemical_formula_weight         768.00

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   9.0593(12)
_cell_length_b                   12.8399(17)
_cell_length_c                   16.926(2)
_cell_angle_alpha                87.738(2)
_cell_angle_beta                 74.848(2)
_cell_angle_gamma                70.694(2)
_cell_volume                     1791.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7804
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.77

_exptl_crystal_description       SHEET
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             794
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7965
_exptl_absorpt_correction_T_max  0.9107
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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 II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10978
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6012
_reflns_number_gt                5480
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
ISOR 0.001 C12 C14 C11
EADP C11 C12

 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)+(0.0748P)²+7.6007P] 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         6012
_refine_ls_number_parameters     410
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1548
_refine_ls_wR_factor_gt          0.1510
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_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
Cu Cu 0.94794(5) 0.40795(4) 0.14193(3) 0.01253(16) Uani 1 1 d . . .
Cl1 Cl 0.30683(17) -0.01026(10) 0.40671(7) 0.0332(3) Uani 1 1 d . . .
Cl2 Cl 0.92736(12) 0.31591(8) 0.02600(6) 0.0170(2) Uani 1 1 d . . .
Cl3 Cl 1.00974(12) 0.31397(9) 0.25271(6) 0.0234(3) Uani 1 1 d . . .
Cl4 Cl 1.81185(14) 0.01782(9) 0.36475(6) 0.0256(3) Uani 1 1 d . . .
O1 O 0.4037(4) 0.4197(3) 0.41702(18) 0.0197(6) Uani 1 1 d . . .
O2 O 0.4566(4) 0.6423(3) 0.3912(2) 0.0292(8) Uani 1 1 d . . .
O3 O 1.5901(3) 0.1052(2) 0.06393(17) 0.0161(6) Uani 1 1 d . . .
O4 O 1.4827(4) 0.1825(3) -0.0921(2) 0.0290(8) Uani 1 1 d . . .
O5 O 0.8945(4) 0.5792(2) 0.11709(18) 0.0214(7) Uani 1 1 d . . .
H5 H 0.9250 0.5981 0.0618 0.026 Uiso 1 1 calc R . .
N1 N 0.7112(4) 0.4483(3) 0.1953(2) 0.0129(7) Uani 1 1 d . . .
N2 N 0.4814(4) 0.4811(3) 0.28525(19) 0.0136(7) Uani 1 1 d . . .
N3 N 0.4410(4) 0.5140(3) 0.2134(2) 0.0200(8) Uani 1 1 d . . .
N4 N 1.1832(4) 0.3810(3) 0.0914(2) 0.0146(7) Uani 1 1 d . . .
N5 N 1.4380(4) 0.2876(3) 0.0502(2) 0.0137(7) Uani 1 1 d . . .
N6 N 1.4307(4) 0.3945(3) 0.0398(2) 0.0207(8) Uani 1 1 d . . .
C1 C 0.6407(5) 0.4444(3) 0.2736(2) 0.0139(8) Uani 1 1 d . . .
H1 H 0.6956 0.4193 0.3151 0.017 Uiso 1 1 calc R . .
C2 C 0.5838(5) 0.4928(4) 0.1610(3) 0.0197(9) Uani 1 1 d . . .
H2 H 0.5977 0.5069 0.1045 0.024 Uiso 1 1 calc R . .
C3 C 0.3561(5) 0.5018(3) 0.3628(2) 0.0154(8) Uani 1 1 d . . .
H3 H 0.2497 0.5054 0.3538 0.019 Uiso 1 1 calc R . .
C4 C 0.3770(5) 0.3191(4) 0.4095(3) 0.0179(9) Uani 1 1 d . . .
C5 C 0.3988(5) 0.2521(4) 0.4746(3) 0.0217(9) Uani 1 1 d . . .
H5' H 0.4277 0.2758 0.5191 0.026 Uiso 1 1 calc R . .
C6 C 0.3777(6) 0.1493(4) 0.4739(3) 0.0236(9) Uani 1 1 d . . .
H6 H 0.3925 0.1017 0.5176 0.028 Uiso 1 1 calc R . .
C7 C 0.3345(5) 0.1184(4) 0.4080(3) 0.0210(9) Uani 1 1 d . . .
C8 C 0.3114(5) 0.1858(4) 0.3437(3) 0.0186(9) Uani 1 1 d . . .
H8 H 0.2810 0.1627 0.2995 0.022 Uiso 1 1 calc R . .
C9 C 0.3332(5) 0.2879(4) 0.3443(2) 0.0178(9) Uani 1 1 d . . .
H9 H 0.3182 0.3355 0.3005 0.021 Uiso 1 1 calc R . .
C10 C 0.3413(5) 0.6107(4) 0.4073(3) 0.0207(9) Uani 1 1 d . . .
C11 C 0.1795(8) 0.6718(6) 0.4659(4) 0.0535(10) Uani 1 1 d U . .
C12 C 0.0954(8) 0.5993(6) 0.5101(4) 0.0535(10) Uani 1 1 d U . .
H12A H 0.0744 0.5555 0.4709 0.080 Uiso 1 1 calc R . .
H12B H -0.0076 0.6439 0.5471 0.080 Uiso 1 1 calc R . .
H12C H 0.1630 0.5498 0.5421 0.080 Uiso 1 1 calc R . .
C13 C 0.2009(6) 0.7497(4) 0.5247(3) 0.0286(10) Uani 1 1 d . . .
H13A H 0.0959 0.7877 0.5632 0.043 Uiso 1 1 calc R . .
H13B H 0.2430 0.8044 0.4935 0.043 Uiso 1 1 calc R . .
H13C H 0.2773 0.7070 0.5552 0.043 Uiso 1 1 calc R . .
C14 C 0.0817(8) 0.7520(6) 0.4073(4) 0.0535(10) Uani 1 1 d U . .
H14A H 0.0610 0.7073 0.3686 0.080 Uiso 1 1 calc R . .
H14B H 0.1464 0.7958 0.3770 0.080 Uiso 1 1 calc R . .
H14C H -0.0216 0.8016 0.4408 0.080 Uiso 1 1 calc R . .
C15 C 1.2912(5) 0.2814(3) 0.0792(3) 0.0218(9) Uani 1 1 d . . .
H15 H 1.2673 0.2148 0.0897 0.026 Uiso 1 1 calc R . .
C16 C 1.2743(5) 0.4481(4) 0.0663(3) 0.0207(9) Uani 1 1 d . . .
H16 H 1.2289 0.5263 0.0678 0.025 Uiso 1 1 calc R . .
C17 C 1.5916(5) 0.1987(3) 0.0186(2) 0.0152(8) Uani 1 1 d . . .
H17 H 1.6858 0.2219 0.0203 0.018 Uiso 1 1 calc R . .
C18 C 1.6407(5) 0.0934(3) 0.1359(2) 0.0145(8) Uani 1 1 d . . .
C19 C 1.6924(5) 0.1697(3) 0.1681(2) 0.0158(8) Uani 1 1 d . . .
H19 H 1.6913 0.2368 0.1420 0.019 Uiso 1 1 calc R . .
C20 C 1.7458(5) 0.1456(3) 0.2393(3) 0.0169(8) Uani 1 1 d . . .
H20 H 1.7839 0.1954 0.2616 0.020 Uiso 1 1 calc R . .
C21 C 1.7426(5) 0.0488(3) 0.2768(2) 0.0158(8) Uani 1 1 d . . .
C22 C 1.6891(5) -0.0255(3) 0.2448(3) 0.0198(9) Uani 1 1 d . . .
H22 H 1.6869 -0.0915 0.2717 0.024 Uiso 1 1 calc R . .
C23 C 1.6393(5) -0.0038(3) 0.1743(3) 0.0185(9) Uani 1 1 d . . .
H23 H 1.6040 -0.0551 0.1518 0.022 Uiso 1 1 calc R . .
C24 C 1.6044(5) 0.1615(3) -0.0700(3) 0.0161(8) Uani 1 1 d . . .
C25 C 1.7739(5) 0.1047(4) -0.1254(2) 0.0178(9) Uani 1 1 d . . .
C26 C 1.7624(6) 0.0330(5) -0.1917(3) 0.0321(11) Uani 1 1 d . . .
H26A H 1.6897 0.0790 -0.2228 0.048 Uiso 1 1 calc R . .
H26B H 1.7198 -0.0246 -0.1662 0.048 Uiso 1 1 calc R . .
H26C H 1.8704 -0.0014 -0.2287 0.048 Uiso 1 1 calc R . .
C27 C 1.8342(6) 0.1987(4) -0.1631(3) 0.0302(11) Uani 1 1 d . . .
H27A H 1.9457 0.1676 -0.1973 0.045 Uiso 1 1 calc R . .
H27B H 1.8314 0.2474 -0.1192 0.045 Uiso 1 1 calc R . .
H27C H 1.7641 0.2411 -0.1967 0.045 Uiso 1 1 calc R . .
C28 C 1.8910(6) 0.0343(4) -0.0778(3) 0.0286(11) Uani 1 1 d . . .
H28A H 1.8483 -0.0220 -0.0496 0.043 Uiso 1 1 calc R . .
H28B H 1.9024 0.0817 -0.0374 0.043 Uiso 1 1 calc R . .
H28C H 1.9971 -0.0018 -0.1159 0.043 Uiso 1 1 calc R . .
C29 C 0.8148(6) 0.6675(4) 0.1797(3) 0.0237(10) Uani 1 1 d . . .
H29A H 0.6979 0.6770 0.1984 0.028 Uiso 1 1 calc R . .
H29B H 0.8257 0.7375 0.1566 0.028 Uiso 1 1 calc R . .
C30 C 0.8888(8) 0.6420(4) 0.2515(3) 0.0378(12) Uani 1 1 d . . .
H30A H 0.8827 0.5709 0.2725 0.057 Uiso 1 1 calc R . .
H30B H 0.8292 0.7003 0.2949 0.057 Uiso 1 1 calc R . .
H30C H 1.0025 0.6383 0.2337 0.057 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
Cu N1 1.993(3) . ?
Cu N4 1.994(3) . ?
Cu O5 2.139(3) . ?
Cu Cl3 2.2823(11) . ?
Cu Cl2 2.4087(11) . ?
Cl1 C7 1.752(5) . ?
Cl4 C21 1.745(4) . ?
O1 C3 1.403(5) . ?
O1 C4 1.407(5) . ?
O2 C10 1.205(6) . ?
O3 C17 1.401(5) . ?
O3 C18 1.397(5) . ?
O4 C24 1.200(5) . ?
O5 C29 1.443(5) . ?
O5 H5 0.9500 . ?
N1 C1 1.320(5) . ?
N1 C2 1.373(5) . ?
N2 C1 1.324(5) . ?
N2 N3 1.371(5) . ?
N2 C3 1.460(5) . ?
N3 C2 1.312(6) . ?
N4 C15 1.312(5) . ?
N4 C16 1.365(6) . ?
N5 C15 1.319(6) . ?
N5 N6 1.359(5) . ?
N5 C17 1.461(5) . ?
N6 C16 1.315(6) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C10 1.565(6) . ?
C3 H3 1.0000 . ?
C4 C9 1.379(6) . ?
C4 C5 1.386(6) . ?
C5 C6 1.395(7) . ?
C5 H5' 0.9500 . ?
C6 C7 1.386(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(6) . ?
C8 C9 1.390(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.513(7) . ?
C11 C12 1.457(10) . ?
C11 C13 1.528(8) . ?
C11 C14 1.614(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C24 1.555(6) . ?
C17 H17 1.0000 . ?
C18 C23 1.386(6) . ?
C18 C19 1.398(6) . ?
C19 C20 1.400(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(6) . ?
C22 C23 1.370(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.527(6) . ?
C25 C26 1.524(6) . ?
C25 C27 1.535(6) . ?
C25 C28 1.532(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.512(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu N4 174.96(14) . . ?
N1 Cu O5 85.34(12) . . ?
N4 Cu O5 90.31(13) . . ?
N1 Cu Cl3 91.32(10) . . ?
N4 Cu Cl3 89.65(10) . . ?
O5 Cu Cl3 131.40(9) . . ?
N1 Cu Cl2 92.45(10) . . ?
N4 Cu Cl2 91.26(10) . . ?
O5 Cu Cl2 107.06(9) . . ?
Cl3 Cu Cl2 121.53(4) . . ?
C3 O1 C4 117.9(3) . . ?
C17 O3 C18 119.3(3) . . ?
C29 O5 Cu 123.6(3) . . ?
C29 O5 H5 118.2 . . ?
Cu O5 H5 118.2 . . ?
C1 N1 C2 103.9(3) . . ?
C1 N1 Cu 127.4(3) . . ?
C2 N1 Cu 128.6(3) . . ?
C1 N2 N3 111.0(3) . . ?
C1 N2 C3 128.1(3) . . ?
N3 N2 C3 120.4(3) . . ?
C2 N3 N2 102.1(3) . . ?
C15 N4 C16 103.4(3) . . ?
C15 N4 Cu 122.5(3) . . ?
C16 N4 Cu 134.0(3) . . ?
C15 N5 N6 110.5(3) . . ?
C15 N5 C17 129.0(3) . . ?
N6 N5 C17 119.7(3) . . ?
C16 N6 N5 102.2(3) . . ?
N1 C1 N2 109.2(3) . . ?
N1 C1 H1 125.4 . . ?
N2 C1 H1 125.4 . . ?
N3 C2 N1 113.9(4) . . ?
N3 C2 H2 123.1 . . ?
N1 C2 H2 123.1 . . ?
O1 C3 N2 110.0(3) . . ?
O1 C3 C10 103.7(3) . . ?
N2 C3 C10 110.1(3) . . ?
O1 C3 H3 110.9 . . ?
N2 C3 H3 110.9 . . ?
C10 C3 H3 110.9 . . ?
C9 C4 C5 122.0(4) . . ?
C9 C4 O1 124.4(4) . . ?
C5 C4 O1 113.5(4) . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5' 120.5 . . ?
C6 C5 H5' 120.5 . . ?
C7 C6 C5 118.5(4) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C8 122.2(4) . . ?
C6 C7 Cl1 118.9(3) . . ?
C8 C7 Cl1 118.9(3) . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C4 C9 C8 118.9(4) . . ?
C4 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
O2 C10 C11 124.2(4) . . ?
O2 C10 C3 118.5(4) . . ?
C11 C10 C3 117.2(4) . . ?
C12 C11 C10 113.7(6) . . ?
C12 C11 C13 111.4(5) . . ?
C10 C11 C13 110.1(5) . . ?
C12 C11 C14 113.1(6) . . ?
C10 C11 C14 103.1(5) . . ?
C13 C11 C14 104.9(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 N5 110.0(4) . . ?
N4 C15 H15 125.0 . . ?
N5 C15 H15 125.0 . . ?
N6 C16 N4 113.8(4) . . ?
N6 C16 H16 123.1 . . ?
N4 C16 H16 123.1 . . ?
O3 C17 N5 108.9(3) . . ?
O3 C17 C24 104.3(3) . . ?
N5 C17 C24 109.6(3) . . ?
O3 C17 H17 111.2 . . ?
N5 C17 H17 111.2 . . ?
C24 C17 H17 111.2 . . ?
C23 C18 C19 121.0(4) . . ?
C23 C18 O3 114.3(4) . . ?
C19 C18 O3 124.7(4) . . ?
C18 C19 C20 118.8(4) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 119.3(4) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 Cl4 119.3(3) . . ?
C22 C21 Cl4 119.5(3) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C18 C23 H23 120.2 . . ?
O4 C24 C25 123.7(4) . . ?
O4 C24 C17 118.9(4) . . ?
C25 C24 C17 117.4(3) . . ?
C26 C25 C24 109.2(4) . . ?
C26 C25 C27 110.9(4) . . ?
C24 C25 C27 105.4(3) . . ?
C26 C25 C28 110.0(4) . . ?
C24 C25 C28 112.4(4) . . ?
C27 C25 C28 109.0(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 C30 110.3(4) . . ?
O5 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
O5 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         2.142
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.119
