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

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

data_mkm_668
_database_code_depnum_ccdc_archive 'CCDC 1446979'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        unk
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H50 Cl2 Cu N2 O2, C H2 Cl2'
_chemical_formula_sum            'C41 H52 Cl4 Cu N2 O2'
_chemical_compound_source        synthesis
_exptl_crystal_recrystallization_method dichloromethane/hexane
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            red

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         810.19

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

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

_cell_length_a                   9.5682(5)
_cell_length_b                   20.2538(11)
_cell_length_c                   11.7161(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.951(5)
_cell_angle_gamma                90.00
_cell_volume                     2236.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10301
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      28.86
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             850
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9210
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3929
_reflns_number_gt                3175
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0746P)²+2.7101P] 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         3929
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 0.0000 0.5000 0.5000 0.0333(2) Uani 1 2 d S . .
Cl1 Cl -0.07427(10) 0.42700(6) 0.62683(9) 0.0565(3) Uani 1 1 d . . .
N1 N 0.1469(3) 0.53914(13) 0.6265(2) 0.0331(6) Uani 1 1 d . . .
O1 O -0.1132(2) 0.59129(13) 0.5802(2) 0.0486(7) Uani 1 1 d . . .
C1 C 0.1226(3) 0.59216(16) 0.6803(3) 0.0328(7) Uani 1 1 d . . .
C7 C 0.2846(3) 0.50921(16) 0.6482(3) 0.0353(8) Uani 1 1 d . . .
C13 C -0.1823(3) 0.72651(17) 0.6356(3) 0.0358(8) Uani 1 1 d . . .
C3 C -0.0445(3) 0.69008(16) 0.6843(3) 0.0316(7) Uani 1 1 d . . .
C5 C 0.1899(3) 0.68190(17) 0.8150(3) 0.0330(7) Uani 1 1 d . . .
C14 C -0.3074(4) 0.6917(2) 0.6759(4) 0.0562(11) Uani 1 1 d . . .
H14A H -0.3187 0.6484 0.6423 0.084 Uiso 1 1 calc R . .
H14B H -0.3925 0.7168 0.6518 0.084 Uiso 1 1 calc R . .
H14C H -0.2894 0.6881 0.7589 0.084 Uiso 1 1 calc R . .
C17 C 0.2889(4) 0.71689(19) 0.9127(3) 0.0419(9) Uani 1 1 d . . .
C2 C -0.0233(3) 0.62288(17) 0.6433(3) 0.0336(7) Uani 1 1 d . . .
C4 C 0.0589(3) 0.71576(17) 0.7640(3) 0.0343(7) Uani 1 1 d . . .
H4 H 0.0462 0.7586 0.7889 0.041 Uiso 1 1 calc R . .
C6 C 0.2197(3) 0.62304(17) 0.7726(3) 0.0366(8) Uani 1 1 d . . .
H6 H 0.3041 0.6019 0.8032 0.044 Uiso 1 1 calc R . .
C18 C 0.4113(4) 0.6721(2) 0.9652(4) 0.0665(13) Uani 1 1 d . . .
H18A H 0.3743 0.6333 0.9967 0.100 Uiso 1 1 calc R . .
H18B H 0.4722 0.6953 1.0258 0.100 Uiso 1 1 calc R . .
H18C H 0.4643 0.6594 0.9063 0.100 Uiso 1 1 calc R . .
C12 C 0.2991(4) 0.44560(19) 0.6876(4) 0.0514(10) Uani 1 1 d . . .
H12 H 0.2200 0.4222 0.7011 0.062 Uiso 1 1 calc R . .
C11 C 0.4307(4) 0.4163(2) 0.7072(5) 0.0641(13) Uani 1 1 d . . .
H11 H 0.4407 0.3734 0.7358 0.077 Uiso 1 1 calc R . .
C8 C 0.4008(4) 0.54290(19) 0.6236(4) 0.0507(10) Uani 1 1 d . . .
H8 H 0.3912 0.5858 0.5953 0.061 Uiso 1 1 calc R . .
C10 C 0.5474(4) 0.4499(2) 0.6848(4) 0.0609(12) Uani 1 1 d . . .
H10 H 0.6365 0.4301 0.6991 0.073 Uiso 1 1 calc R . .
C9 C 0.5322(4) 0.5121(2) 0.6415(5) 0.0627(13) Uani 1 1 d . . .
H9 H 0.6107 0.5344 0.6238 0.075 Uiso 1 1 calc R . .
C19 C 0.2062(5) 0.7379(3) 1.0078(4) 0.0727(15) Uani 1 1 d . . .
H19A H 0.1623 0.6999 1.0355 0.109 Uiso 1 1 calc R . .
H19B H 0.1345 0.7693 0.9768 0.109 Uiso 1 1 calc R . .
H19C H 0.2701 0.7577 1.0707 0.109 Uiso 1 1 calc R . .
C16 C -0.1775(4) 0.79806(19) 0.6779(4) 0.0528(10) Uani 1 1 d . . .
H16A H -0.1697 0.7987 0.7607 0.079 Uiso 1 1 calc R . .
H16B H -0.2628 0.8204 0.6432 0.079 Uiso 1 1 calc R . .
H16C H -0.0970 0.8200 0.6564 0.079 Uiso 1 1 calc R . .
C15 C -0.2040(4) 0.7279(2) 0.5027(3) 0.0523(10) Uani 1 1 d . . .
H15A H -0.1236 0.7485 0.4785 0.078 Uiso 1 1 calc R . .
H15B H -0.2882 0.7526 0.4731 0.078 Uiso 1 1 calc R . .
H15C H -0.2137 0.6836 0.4733 0.078 Uiso 1 1 calc R . .
C20 C 0.3483(5) 0.7784(2) 0.8625(4) 0.0662(13) Uani 1 1 d . . .
H20A H 0.4100 0.8014 0.9229 0.099 Uiso 1 1 calc R . .
H20B H 0.2715 0.8069 0.8299 0.099 Uiso 1 1 calc R . .
H20C H 0.4006 0.7656 0.8031 0.099 Uiso 1 1 calc R . .
Cl3 Cl 0.9140(11) 0.5799(4) 0.9249(7) 0.232(3) Uani 0.50 1 d P . .
Cl2 Cl 0.6936(10) 0.5280(5) 0.9779(8) 0.250(4) Uani 0.50 1 d P . .
C21 C 0.857(3) 0.5166(12) 0.949(3) 0.29(2) Uani 0.50 1 d P . .
H21A H 0.9173 0.4962 1.0143 0.343 Uiso 0.50 1 calc PR . .
H21B H 0.8536 0.4879 0.8820 0.343 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 N1 2.020(3) . ?
Cu1 N1 2.020(3) 3_566 ?
Cu1 Cl1 2.2943(10) 3_566 ?
Cu1 Cl1 2.2943(10) . ?
Cu1 O1 2.414(2) . ?
Cu1 O1 2.414(2) 3_566 ?
N1 C1 1.286(4) . ?
N1 C7 1.432(4) . ?
O1 C2 1.215(4) . ?
C1 C6 1.441(4) . ?
C1 C2 1.522(4) . ?
C7 C12 1.368(5) . ?
C7 C8 1.377(5) . ?
C13 C16 1.530(5) . ?
C13 C3 1.532(4) . ?
C13 C14 1.533(5) . ?
C13 C15 1.535(5) . ?
C3 C4 1.342(4) . ?
C3 C2 1.469(5) . ?
C5 C6 1.341(5) . ?
C5 C4 1.463(4) . ?
C5 C17 1.528(4) . ?
C17 C18 1.525(5) . ?
C17 C20 1.529(6) . ?
C17 C19 1.534(5) . ?
C12 C11 1.376(5) . ?
C11 C10 1.371(6) . ?
C8 C9 1.386(6) . ?
C10 C9 1.357(6) . ?
Cl3 C21 1.44(2) . ?
Cl2 C21 1.68(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 180.00(14) . 3_566 ?
N1 Cu1 Cl1 88.18(8) . 3_566 ?
N1 Cu1 Cl1 91.82(8) 3_566 3_566 ?
N1 Cu1 Cl1 91.82(8) . . ?
N1 Cu1 Cl1 88.18(8) 3_566 . ?
Cl1 Cu1 Cl1 180.00(4) 3_566 . ?
N1 Cu1 O1 73.50(9) . . ?
N1 Cu1 O1 106.50(9) 3_566 . ?
Cl1 Cu1 O1 88.20(8) 3_566 . ?
Cl1 Cu1 O1 91.80(8) . . ?
N1 Cu1 O1 106.50(9) . 3_566 ?
N1 Cu1 O1 73.50(9) 3_566 3_566 ?
Cl1 Cu1 O1 91.80(8) 3_566 3_566 ?
Cl1 Cu1 O1 88.20(8) . 3_566 ?
O1 Cu1 O1 180.00(12) . 3_566 ?
C1 N1 C7 120.3(3) . . ?
C1 N1 Cu1 121.7(2) . . ?
C7 N1 Cu1 117.8(2) . . ?
C2 O1 Cu1 108.8(2) . . ?
N1 C1 C6 125.6(3) . . ?
N1 C1 C2 115.9(3) . . ?
C6 C1 C2 118.5(3) . . ?
C12 C7 C8 119.9(3) . . ?
C12 C7 N1 119.7(3) . . ?
C8 C7 N1 120.3(3) . . ?
C16 C13 C3 111.1(3) . . ?
C16 C13 C14 108.5(3) . . ?
C3 C13 C14 109.3(3) . . ?
C16 C13 C15 107.6(3) . . ?
C3 C13 C15 110.1(3) . . ?
C14 C13 C15 110.2(3) . . ?
C4 C3 C2 117.4(3) . . ?
C4 C3 C13 123.8(3) . . ?
C2 C3 C13 118.8(3) . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 C17 123.1(3) . . ?
C4 C5 C17 117.7(3) . . ?
C18 C17 C5 111.1(3) . . ?
C18 C17 C20 109.3(3) . . ?
C5 C17 C20 108.3(3) . . ?
C18 C17 C19 109.2(4) . . ?
C5 C17 C19 110.0(3) . . ?
C20 C17 C19 109.0(4) . . ?
O1 C2 C3 124.3(3) . . ?
O1 C2 C1 118.5(3) . . ?
C3 C2 C1 117.2(3) . . ?
C3 C4 C5 125.4(3) . . ?
C5 C6 C1 120.9(3) . . ?
C7 C12 C11 120.0(4) . . ?
C10 C11 C12 120.4(4) . . ?
C7 C8 C9 119.3(4) . . ?
C9 C10 C11 119.6(4) . . ?
C10 C9 C8 120.7(4) . . ?
Cl3 C21 Cl2 108.4(19) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_work1
_database_code_depnum_ccdc_archive 'CCDC 1446980'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        unk
_chemical_name_common            ?
_chemical_formula_moiety         'C52 H56 Cu N4 O8'
_chemical_formula_sum            'C52 H56 Cu N4 O8'
_chemical_compound_source        synthesis
_exptl_crystal_recrystallization_method 'dichloromethane, acetonitrile'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            green

_diffrn_ambient_temperature      296(2)
_chemical_formula_weight         928.55

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_int_tables_number      15
_chemical_absolute_configuration ?

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

_cell_length_a                   27.611(2)
_cell_length_b                   9.7390(8)
_cell_length_c                   18.7464(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.248(8)
_cell_angle_gamma                90.00
_cell_volume                     4863.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    17526
_cell_measurement_theta_min      1.13
_cell_measurement_theta_max      28.70
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1956
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17036
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.10
_reflns_number_total             4163
_reflns_number_gt                2394
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0888P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4163
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1682
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_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 0.7500 0.2500 0.5000 0.0473(3) Uani 1 2 d S . .
O2 O 0.71780(10) 0.5882(3) 0.61702(14) 0.0550(7) Uani 1 1 d . . .
O1 O 0.67950(10) 0.2187(3) 0.45570(14) 0.0551(8) Uani 1 1 d . . .
N1 N 0.72713(11) 0.3023(3) 0.58520(16) 0.0438(8) Uani 1 1 d . . .
C1 C 0.67723(14) 0.2936(4) 0.5737(2) 0.0424(10) Uani 1 1 d . . .
C2 C 0.65178(14) 0.2412(4) 0.5009(2) 0.0443(10) Uani 1 1 d . . .
C4 C 0.57409(15) 0.2559(4) 0.5338(2) 0.0539(11) Uani 1 1 d . . .
H4 H 0.5394 0.2445 0.5218 0.065 Uiso 1 1 calc R . .
C5 C 0.59824(14) 0.3104(4) 0.6051(2) 0.0528(11) Uani 1 1 d . . .
C6 C 0.64887(14) 0.3290(4) 0.6239(2) 0.0468(10) Uani 1 1 d . . .
H6 H 0.6649 0.3650 0.6700 0.056 Uiso 1 1 calc R . .
C7 C 0.75729(13) 0.3653(4) 0.65021(19) 0.0422(9) Uani 1 1 d . . .
C12 C 0.75401(14) 0.5057(4) 0.6641(2) 0.0488(10) Uani 1 1 d . . .
C3 C 0.59867(14) 0.2194(4) 0.4820(2) 0.0491(11) Uani 1 1 d . . .
N2 N 0.62656(18) 0.6533(5) 0.5146(3) 0.0883(13) Uani 1 1 d . . .
C11 C 0.78443(16) 0.5661(5) 0.7268(2) 0.0594(11) Uani 1 1 d . . .
H11 H 0.7816 0.6594 0.7354 0.071 Uiso 1 1 calc R . .
C14 C 0.76006(18) 0.5687(4) 0.5192(2) 0.0633(12) Uani 1 1 d . . .
H14 H 0.7906 0.5503 0.5531 0.076 Uiso 1 1 calc R . .
C18 C 0.67276(19) 0.6201(5) 0.4915(2) 0.0670(13) Uani 1 1 d . . .
C19 C 0.57082(15) 0.1639(5) 0.4055(2) 0.0659(13) Uani 1 1 d . . .
C13 C 0.71738(17) 0.5923(4) 0.5437(2) 0.0540(11) Uani 1 1 d . . .
C8 C 0.79377(16) 0.2896(4) 0.6998(2) 0.0546(11) Uani 1 1 d . . .
H8 H 0.7978 0.1972 0.6903 0.066 Uiso 1 1 calc R . .
C16 C 0.7121(3) 0.5968(5) 0.3933(3) 0.0890(17) Uani 1 1 d . . .
H16 H 0.7100 0.5963 0.3430 0.107 Uiso 1 1 calc R . .
C10 C 0.81893(16) 0.4871(6) 0.7764(2) 0.0659(13) Uani 1 1 d . . .
H10 H 0.8389 0.5269 0.8192 0.079 Uiso 1 1 calc R . .
C9 C 0.82411(16) 0.3482(5) 0.7628(2) 0.0672(13) Uani 1 1 d . . .
H9 H 0.8478 0.2953 0.7959 0.081 Uiso 1 1 calc R . .
O4 O 0.62963(16) 0.7229(6) 0.5676(3) 0.1278(18) Uani 1 1 d . . .
C23 C 0.56654(16) 0.3481(6) 0.6583(2) 0.0693(13) Uani 1 1 d . . .
C20 C 0.57596(19) 0.2671(6) 0.3461(3) 0.0892(17) Uani 1 1 d . . .
H20A H 0.5617 0.3535 0.3547 0.134 Uiso 1 1 calc R . .
H20B H 0.5586 0.2330 0.2982 0.134 Uiso 1 1 calc R . .
H20C H 0.6108 0.2795 0.3484 0.134 Uiso 1 1 calc R . .
C15 C 0.7573(2) 0.5726(5) 0.4441(3) 0.0784(15) Uani 1 1 d . . .
H15 H 0.7860 0.5589 0.4281 0.094 Uiso 1 1 calc R . .
C17 C 0.6705(2) 0.6215(6) 0.4174(3) 0.0893(17) Uani 1 1 d . . .
H17 H 0.6400 0.6395 0.3832 0.107 Uiso 1 1 calc R . .
C21 C 0.59312(17) 0.0241(6) 0.3920(3) 0.0999(18) Uani 1 1 d . . .
H21A H 0.6274 0.0363 0.3907 0.150 Uiso 1 1 calc R . .
H21B H 0.5741 -0.0131 0.3457 0.150 Uiso 1 1 calc R . .
H21C H 0.5918 -0.0380 0.4312 0.150 Uiso 1 1 calc R . .
C22 C 0.51431(16) 0.1425(6) 0.3991(3) 0.0922(17) Uani 1 1 d . . .
H22A H 0.5104 0.0772 0.4356 0.138 Uiso 1 1 calc R . .
H22B H 0.4979 0.1087 0.3507 0.138 Uiso 1 1 calc R . .
H22C H 0.4995 0.2284 0.4072 0.138 Uiso 1 1 calc R . .
O3 O 0.58817(18) 0.6072(6) 0.4768(3) 0.162(2) Uani 1 1 d . . .
C26 C 0.5956(2) 0.4020(13) 0.7270(3) 0.257(7) Uani 1 1 d . . .
H26A H 0.6041 0.4958 0.7205 0.385 Uiso 1 1 calc R . .
H26B H 0.6258 0.3490 0.7439 0.385 Uiso 1 1 calc R . .
H26C H 0.5765 0.3973 0.7629 0.385 Uiso 1 1 calc R . .
C25 C 0.5381(5) 0.2225(10) 0.6694(6) 0.274(7) Uani 1 1 d . . .
H25A H 0.5517 0.1877 0.7185 0.411 Uiso 1 1 calc R . .
H25B H 0.5410 0.1537 0.6340 0.411 Uiso 1 1 calc R . .
H25C H 0.5034 0.2454 0.6627 0.411 Uiso 1 1 calc R . .
C24 C 0.5271(3) 0.4464(11) 0.6228(4) 0.226(6) Uani 1 1 d . . .
H24A H 0.5016 0.4479 0.6490 0.339 Uiso 1 1 calc R . .
H24B H 0.5126 0.4190 0.5725 0.339 Uiso 1 1 calc R . .
H24C H 0.5415 0.5363 0.6235 0.339 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 O1 1.929(3) . ?
Cu1 O1 1.929(3) 7_656 ?
Cu1 N1 1.934(3) 7_656 ?
Cu1 N1 1.934(3) . ?
O2 C13 1.372(4) . ?
O2 C12 1.399(4) . ?
O1 C2 1.301(4) . ?
N1 C1 1.340(4) . ?
N1 C7 1.422(4) . ?
C1 C6 1.416(5) . ?
C1 C2 1.454(5) . ?
C2 C3 1.431(5) . ?
C4 C3 1.371(5) . ?
C4 C5 1.430(6) . ?
C5 C6 1.361(5) . ?
C5 C23 1.534(5) . ?
C7 C8 1.389(5) . ?
C7 C12 1.399(5) . ?
C12 C11 1.384(5) . ?
C3 C19 1.536(6) . ?
N2 O4 1.186(5) . ?
N2 O3 1.197(5) . ?
N2 C18 1.487(6) . ?
C11 C10 1.377(6) . ?
C14 C15 1.390(6) . ?
C14 C13 1.392(5) . ?
C18 C17 1.375(6) . ?
C18 C13 1.384(6) . ?
C19 C20 1.534(6) . ?
C19 C21 1.542(7) . ?
C19 C22 1.547(5) . ?
C8 C9 1.379(6) . ?
C16 C17 1.361(7) . ?
C16 C15 1.376(7) . ?
C10 C9 1.391(6) . ?
C23 C26 1.426(7) . ?
C23 C24 1.470(8) . ?
C23 C25 1.498(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.00(19) . 7_656 ?
O1 Cu1 N1 96.58(11) . 7_656 ?
O1 Cu1 N1 83.42(11) 7_656 7_656 ?
O1 Cu1 N1 83.42(11) . . ?
O1 Cu1 N1 96.58(11) 7_656 . ?
N1 Cu1 N1 180.000(1) 7_656 . ?
C13 O2 C12 117.7(3) . . ?
C2 O1 Cu1 113.1(2) . . ?
C1 N1 C7 120.7(3) . . ?
C1 N1 Cu1 113.3(2) . . ?
C7 N1 Cu1 125.2(2) . . ?
N1 C1 C6 127.1(3) . . ?
N1 C1 C2 113.3(3) . . ?
C6 C1 C2 119.6(3) . . ?
O1 C2 C3 123.7(3) . . ?
O1 C2 C1 116.7(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C4 C5 124.3(4) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 C23 121.5(4) . . ?
C4 C5 C23 119.4(4) . . ?
C5 C6 C1 120.4(3) . . ?
C8 C7 C12 117.7(4) . . ?
C8 C7 N1 120.2(4) . . ?
C12 C7 N1 121.9(3) . . ?
C11 C12 C7 121.2(4) . . ?
C11 C12 O2 117.7(4) . . ?
C7 C12 O2 121.0(3) . . ?
C4 C3 C2 116.9(4) . . ?
C4 C3 C19 122.2(3) . . ?
C2 C3 C19 120.8(3) . . ?
O4 N2 O3 124.6(6) . . ?
O4 N2 C18 119.4(5) . . ?
O3 N2 C18 116.1(5) . . ?
C10 C11 C12 119.6(4) . . ?
C15 C14 C13 120.2(5) . . ?
C17 C18 C13 120.8(5) . . ?
C17 C18 N2 118.5(5) . . ?
C13 C18 N2 120.6(4) . . ?
C20 C19 C3 109.1(4) . . ?
C20 C19 C21 110.1(4) . . ?
C3 C19 C21 109.9(4) . . ?
C20 C19 C22 108.4(4) . . ?
C3 C19 C22 111.5(3) . . ?
C21 C19 C22 107.9(4) . . ?
O2 C13 C18 119.0(4) . . ?
O2 C13 C14 122.8(4) . . ?
C18 C13 C14 118.2(4) . . ?
C9 C8 C7 121.6(4) . . ?
C17 C16 C15 119.5(5) . . ?
C11 C10 C9 120.4(4) . . ?
C8 C9 C10 119.4(4) . . ?
C26 C23 C24 110.1(7) . . ?
C26 C23 C25 111.5(7) . . ?
C24 C23 C25 104.0(7) . . ?
C26 C23 C5 113.2(4) . . ?
C24 C23 C5 110.0(4) . . ?
C25 C23 C5 107.7(5) . . ?
C16 C15 C14 120.3(5) . . ?
C16 C17 C18 121.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.060

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

data_exp_2134
_database_code_depnum_ccdc_archive 'CCDC 1446981'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        unk
_chemical_name_common            ?
_chemical_formula_moiety         'C52 H56 Cl2 Cu N4 O8'
_chemical_formula_sum            'C52 H56 Cl2 Cu N4 O8'
_chemical_compound_source        synthesis
_exptl_crystal_recrystallization_method Dichloromethane/Hexane
_chemical_melting_point          ?

_exptl_crystal_description       columnar
_exptl_crystal_colour            red

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         999.45

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_int_tables_number      15
_chemical_absolute_configuration ?

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

_cell_length_a                   33.6810(16)
_cell_length_b                   16.0902(7)
_cell_length_c                   11.2272(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.919(4)
_cell_angle_gamma                90.00
_cell_volume                     6010.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11247
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      28.55
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2092
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
In the structure file (exp_2134), there was no suitable Qï?1/2peak having considerable electron density of any element/solvents. No SQUEEZE program/operation has been done during the generation of the cif file from the raw data. The absence of any element/solvent molecules was further revealed by thermodynamic gravimetric analysis (TGA) of the complex.
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10830
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5270
_reflns_number_gt                3037
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0776P)²+2.4870P] 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         5270
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.1956
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.2500 0.7500 0.5000 0.0357(3) Uani 1 2 d S . .
Cl1 Cl 0.25401(4) 0.78552(10) 0.30623(11) 0.0570(4) Uani 1 1 d . . .
O1 O 0.27872(10) 0.6218(2) 0.4627(3) 0.0469(9) Uani 1 1 d . . .
O2 O 0.14898(11) 0.7257(2) 0.2203(3) 0.0482(9) Uani 1 1 d . . .
N1 N 0.18991(11) 0.7338(2) 0.4557(3) 0.0338(10) Uani 1 1 d . . .
C1 C 0.16519(13) 0.7908(3) 0.4807(4) 0.0336(11) Uani 1 1 d . . .
C21 C 0.30089(19) 0.4414(3) 0.4129(5) 0.0649(17) Uani 1 1 d . . .
H21A H 0.3215 0.4252 0.4776 0.097 Uiso 1 1 calc R . .
H21B H 0.2907 0.3930 0.3683 0.097 Uiso 1 1 calc R . .
H21C H 0.2795 0.4682 0.4453 0.097 Uiso 1 1 calc R . .
C12 C 0.15865(15) 0.6520(3) 0.2817(5) 0.0444(13) Uani 1 1 d . . .
C7 C 0.17664(14) 0.6569(3) 0.4000(4) 0.0362(11) Uani 1 1 d . . .
C2 C 0.31426(15) 0.6322(3) 0.4592(4) 0.0343(11) Uani 1 1 d . . .
C19 C 0.31844(17) 0.5015(3) 0.3292(4) 0.0484(14) Uani 1 1 d . . .
C6 C 0.12210(14) 0.7859(3) 0.4617(4) 0.0433(13) Uani 1 1 d . . .
H6 H 0.1092 0.7415 0.4188 0.052 Uiso 1 1 calc R . .
C3 C 0.33899(15) 0.5735(3) 0.4019(4) 0.0403(12) Uani 1 1 d . . .
C5 C 0.39936(15) 0.6552(4) 0.4945(5) 0.0506(14) Uani 1 1 d . . .
C18 C 0.12264(18) 0.7629(4) 0.0179(5) 0.0604(16) Uani 1 1 d . . .
C22 C 0.28391(18) 0.5344(4) 0.2338(5) 0.0645(17) Uani 1 1 d . . .
H22A H 0.2632 0.5574 0.2736 0.097 Uiso 1 1 calc R . .
H22B H 0.2731 0.4895 0.1825 0.097 Uiso 1 1 calc R . .
H22C H 0.2941 0.5766 0.1862 0.097 Uiso 1 1 calc R . .
C13 C 0.15343(17) 0.7294(3) 0.1003(4) 0.0451(14) Uani 1 1 d . . .
C4 C 0.37883(16) 0.5868(3) 0.4244(5) 0.0525(15) Uani 1 1 d . . .
H4 H 0.3950 0.5486 0.3921 0.063 Uiso 1 1 calc R . .
C23 C 0.44502(16) 0.6541(5) 0.5142(6) 0.0718(19) Uani 1 1 d . . .
N2 N 0.0853(2) 0.7884(6) 0.0550(7) 0.101(2) Uani 1 1 d . . .
C10 C 0.1594(2) 0.5046(4) 0.2941(7) 0.087(2) Uani 1 1 d . . .
H10 H 0.1537 0.4530 0.2582 0.105 Uiso 1 1 calc R . .
O3 O 0.07103(17) 0.7427(6) 0.1259(7) 0.161(3) Uani 1 1 d . . .
C14 C 0.18824(18) 0.7064(3) 0.0602(5) 0.0537(14) Uani 1 1 d . . .
H14 H 0.2091 0.6832 0.1139 0.064 Uiso 1 1 calc R . .
C11 C 0.14945(19) 0.5750(4) 0.2271(5) 0.0650(17) Uani 1 1 d . . .
H11 H 0.1369 0.5715 0.1474 0.078 Uiso 1 1 calc R . .
C8 C 0.18629(17) 0.5848(3) 0.4657(5) 0.0564(15) Uani 1 1 d . . .
H8 H 0.1987 0.5879 0.5456 0.068 Uiso 1 1 calc R . .
C26 C 0.46242(19) 0.7314(5) 0.5815(8) 0.111(3) Uani 1 1 d . . .
H26A H 0.4572 0.7791 0.5301 0.167 Uiso 1 1 calc R . .
H26B H 0.4909 0.7248 0.6046 0.167 Uiso 1 1 calc R . .
H26C H 0.4501 0.7391 0.6523 0.167 Uiso 1 1 calc R . .
C25 C 0.4597(2) 0.5792(5) 0.5884(8) 0.112(3) Uani 1 1 d . . .
H25A H 0.4507 0.5824 0.6654 0.168 Uiso 1 1 calc R . .
H25B H 0.4885 0.5776 0.5999 0.168 Uiso 1 1 calc R . .
H25C H 0.4491 0.5297 0.5473 0.168 Uiso 1 1 calc R . .
O4 O 0.06866(18) 0.8487(5) 0.0129(8) 0.174(4) Uani 1 1 d . . .
C9 C 0.1774(2) 0.5080(4) 0.4121(7) 0.077(2) Uani 1 1 d . . .
H9 H 0.1835 0.4593 0.4558 0.092 Uiso 1 1 calc R . .
C16 C 0.1627(3) 0.7497(4) -0.1385(6) 0.080(2) Uani 1 1 d . . .
H16 H 0.1658 0.7554 -0.2190 0.096 Uiso 1 1 calc R . .
C15 C 0.1926(2) 0.7173(4) -0.0585(6) 0.0665(17) Uani 1 1 d . . .
H15 H 0.2166 0.7020 -0.0839 0.080 Uiso 1 1 calc R . .
C20 C 0.3480(2) 0.4541(4) 0.2629(5) 0.079(2) Uani 1 1 d . . .
H20A H 0.3586 0.4911 0.2086 0.118 Uiso 1 1 calc R . .
H20B H 0.3343 0.4090 0.2181 0.118 Uiso 1 1 calc R . .
H20C H 0.3696 0.4326 0.3205 0.118 Uiso 1 1 calc R . .
C17 C 0.1276(3) 0.7745(5) -0.1009(6) 0.088(2) Uani 1 1 d . . .
H17 H 0.1073 0.7988 -0.1552 0.105 Uiso 1 1 calc R . .
C24 C 0.46029(19) 0.6509(6) 0.3900(7) 0.124(3) Uani 1 1 d . . .
H24A H 0.4529 0.5988 0.3514 0.186 Uiso 1 1 calc R . .
H24B H 0.4890 0.6565 0.4023 0.186 Uiso 1 1 calc R . .
H24C H 0.4484 0.6955 0.3399 0.186 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 N1 2.025(4) . ?
Cu1 N1 2.025(4) 7_566 ?
Cu1 Cl1 2.2734(12) 7_566 ?
Cu1 Cl1 2.2734(12) . ?
Cu1 O1 2.344(3) 7_566 ?
Cu1 O1 2.344(3) . ?
O1 C2 1.215(5) . ?
O2 C13 1.379(6) . ?
O2 C12 1.386(6) . ?
N1 C1 1.298(5) . ?
N1 C7 1.426(6) . ?
C1 C6 1.436(6) . ?
C1 C2 1.525(6) 7_566 ?
C21 C19 1.530(7) . ?
C12 C7 1.374(7) . ?
C12 C11 1.396(7) . ?
C7 C8 1.387(7) . ?
C2 C3 1.471(6) . ?
C2 C1 1.525(6) 7_566 ?
C19 C3 1.521(7) . ?
C19 C20 1.536(7) . ?
C19 C22 1.547(7) . ?
C6 C5 1.332(7) 7_566 ?
C3 C4 1.343(7) . ?
C5 C6 1.332(7) 7_566 ?
C5 C4 1.464(7) . ?
C5 C23 1.519(7) . ?
C18 C17 1.383(9) . ?
C18 C13 1.387(7) . ?
C18 N2 1.444(9) . ?
C13 C14 1.370(7) . ?
C23 C25 1.505(9) . ?
C23 C26 1.525(9) . ?
C23 C24 1.560(9) . ?
N2 O4 1.181(8) . ?
N2 O3 1.234(8) . ?
C10 C9 1.370(8) . ?
C10 C11 1.372(8) . ?
C14 C15 1.374(8) . ?
C8 C9 1.387(8) . ?
C16 C15 1.347(9) . ?
C16 C17 1.373(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 180.00(6) . 7_566 ?
N1 Cu1 Cl1 89.86(11) . 7_566 ?
N1 Cu1 Cl1 90.14(11) 7_566 7_566 ?
N1 Cu1 Cl1 90.14(11) . . ?
N1 Cu1 Cl1 89.86(11) 7_566 . ?
Cl1 Cu1 Cl1 180.0 7_566 . ?
N1 Cu1 O1 74.50(13) . 7_566 ?
N1 Cu1 O1 105.50(13) 7_566 7_566 ?
Cl1 Cu1 O1 87.87(9) 7_566 7_566 ?
Cl1 Cu1 O1 92.13(9) . 7_566 ?
N1 Cu1 O1 105.50(13) . . ?
N1 Cu1 O1 74.50(13) 7_566 . ?
Cl1 Cu1 O1 92.13(9) 7_566 . ?
Cl1 Cu1 O1 87.87(9) . . ?
O1 Cu1 O1 180.000(1) 7_566 . ?
C2 O1 Cu1 108.7(3) . . ?
C13 O2 C12 118.0(4) . . ?
C1 N1 C7 122.7(4) . . ?
C1 N1 Cu1 120.4(3) . . ?
C7 N1 Cu1 116.9(3) . . ?
N1 C1 C6 126.6(4) . . ?
N1 C1 C2 114.0(4) . 7_566 ?
C6 C1 C2 119.3(4) . 7_566 ?
C7 C12 O2 117.8(4) . . ?
C7 C12 C11 120.7(5) . . ?
O2 C12 C11 121.5(5) . . ?
C12 C7 C8 119.9(5) . . ?
C12 C7 N1 122.3(4) . . ?
C8 C7 N1 117.5(4) . . ?
O1 C2 C3 123.6(4) . . ?
O1 C2 C1 118.7(4) . 7_566 ?
C3 C2 C1 117.8(4) . 7_566 ?
C3 C19 C21 109.8(4) . . ?
C3 C19 C20 111.3(5) . . ?
C21 C19 C20 109.0(5) . . ?
C3 C19 C22 110.0(4) . . ?
C21 C19 C22 108.7(5) . . ?
C20 C19 C22 108.0(4) . . ?
C5 C6 C1 120.0(5) 7_566 . ?
C4 C3 C2 115.6(4) . . ?
C4 C3 C19 125.4(4) . . ?
C2 C3 C19 118.8(4) . . ?
C6 C5 C4 119.7(5) 7_566 . ?
C6 C5 C23 123.3(5) 7_566 . ?
C4 C5 C23 116.9(5) . . ?
C17 C18 C13 120.4(6) . . ?
C17 C18 N2 118.8(6) . . ?
C13 C18 N2 120.9(6) . . ?
C14 C13 O2 122.5(5) . . ?
C14 C13 C18 118.4(5) . . ?
O2 C13 C18 119.0(5) . . ?
C3 C4 C5 126.5(5) . . ?
C25 C23 C5 109.1(6) . . ?
C25 C23 C26 108.2(6) . . ?
C5 C23 C26 111.4(5) . . ?
C25 C23 C24 110.1(6) . . ?
C5 C23 C24 109.7(5) . . ?
C26 C23 C24 108.4(6) . . ?
O4 N2 O3 122.6(8) . . ?
O4 N2 C18 119.9(8) . . ?
O3 N2 C18 117.4(8) . . ?
C9 C10 C11 122.1(6) . . ?
C13 C14 C15 120.7(6) . . ?
C10 C11 C12 118.2(6) . . ?
C7 C8 C9 119.9(6) . . ?
C10 C9 C8 119.2(6) . . ?
C15 C16 C17 119.9(6) . . ?
C16 C15 C14 120.9(6) . . ?
C16 C17 C18 119.8(6) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.069

