# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1407571'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Cl2 Cu N4'
_chemical_formula_sum            'C32 H28 Cl2 Cu N4'
_chemical_formula_weight         603.02

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   5.8941(5)
_cell_length_b                   7.5206(8)
_cell_length_c                   15.7272(10)
_cell_angle_alpha                103.039(8)
_cell_angle_beta                 96.056(6)
_cell_angle_gamma                94.487(7)
_cell_volume                     671.62(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3265
_cell_measurement_theta_min      3.8916
_cell_measurement_theta_max      30.6207

_exptl_crystal_description       plate
_exptl_crystal_colour            'light green'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             311
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72270
_exptl_absorpt_correction_T_max  0.96246
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics, implemented 
in SCALE3 ABSPACK scaling algorithm (CrysAlisPro, Agilent Technologies,
Version 1.171.34.49)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11388
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         28.00
_reflns_number_total             3214
_reflns_number_gt                2149
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlis RED (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent Technologies, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'

_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)+(0.0303P)²] 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         3214
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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 1.0000 0.0000 0.5000 0.01442(12) Uani 1 2 d S . .
Cl Cl 0.84036(9) 0.21289(7) 0.43635(3) 0.01855(14) Uani 1 1 d . . .
N1 N 0.5185(3) -0.4201(2) 0.36382(10) 0.0130(4) Uani 1 1 d . . .
C2 C 0.6252(4) -0.2948(3) 0.43420(13) 0.0156(5) Uani 1 1 d . . .
H2 H 0.5795 -0.2768 0.4901 0.019 Uiso 1 1 calc R . .
N3 N 0.8025(3) -0.2000(2) 0.41495(10) 0.0134(4) Uani 1 1 d . . .
C4 C 0.8115(4) -0.2677(3) 0.32547(12) 0.0120(5) Uani 1 1 d . . .
C5 C 0.6376(4) -0.4063(3) 0.29367(12) 0.0121(5) Uani 1 1 d . . .
C6 C 0.3141(4) -0.5444(3) 0.36296(14) 0.0186(5) Uani 1 1 d . . .
H6A H 0.2597 -0.5154 0.4194 0.028 Uiso 1 1 calc R . .
H6B H 0.3519 -0.6687 0.3505 0.028 Uiso 1 1 calc R . .
H6C H 0.1967 -0.5305 0.3185 0.028 Uiso 1 1 calc R . .
C7 C 0.9784(4) -0.1860(3) 0.27824(13) 0.0135(5) Uani 1 1 d . . .
C8 C 1.1984(4) -0.1134(3) 0.31833(13) 0.0144(5) Uani 1 1 d . . .
H8 H 1.2431 -0.1198 0.3760 0.017 Uiso 1 1 calc R . .
C9 C 1.3528(4) -0.0317(3) 0.27398(14) 0.0165(5) Uani 1 1 d . . .
H9 H 1.4994 0.0150 0.3018 0.020 Uiso 1 1 calc R . .
C10 C 1.2879(4) -0.0199(3) 0.18824(14) 0.0191(5) Uani 1 1 d . . .
H10 H 1.3901 0.0353 0.1583 0.023 Uiso 1 1 calc R . .
C11 C 1.0687(4) -0.0913(3) 0.14743(14) 0.0188(5) Uani 1 1 d . . .
H11 H 1.0246 -0.0841 0.0899 0.023 Uiso 1 1 calc R . .
C12 C 0.9155(4) -0.1731(3) 0.19154(13) 0.0153(5) Uani 1 1 d . . .
H12 H 0.7692 -0.2201 0.1634 0.018 Uiso 1 1 calc R . .
C13 C 0.5747(4) -0.5266(3) 0.20395(13) 0.0136(5) Uani 1 1 d . . .
C14 C 0.7285(4) -0.6429(3) 0.16717(13) 0.0162(5) Uani 1 1 d . . .
H14 H 0.8656 -0.6515 0.2004 0.019 Uiso 1 1 calc R . .
C15 C 0.6792(4) -0.7461(3) 0.08137(14) 0.0193(5) Uani 1 1 d . . .
H15 H 0.7843 -0.8223 0.0571 0.023 Uiso 1 1 calc R . .
C16 C 0.4754(4) -0.7365(3) 0.03185(13) 0.0191(5) Uani 1 1 d . . .
H16 H 0.4429 -0.8061 -0.0257 0.023 Uiso 1 1 calc R . .
C17 C 0.3190(4) -0.6230(3) 0.06796(13) 0.0187(5) Uani 1 1 d . . .
H17 H 0.1807 -0.6171 0.0348 0.022 Uiso 1 1 calc R . .
C18 C 0.3686(4) -0.5179(3) 0.15381(13) 0.0156(5) Uani 1 1 d . . .
H18 H 0.2635 -0.4414 0.1778 0.019 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 N3 1.9739(17) . ?
Cu N3 1.9739(17) 2_756 ?
Cu Cl 2.2828(6) . ?
Cu Cl 2.2828(6) 2_756 ?
N1 C2 1.341(2) . ?
N1 C5 1.387(2) . ?
N1 C6 1.463(3) . ?
C2 N3 1.319(3) . ?
C2 H2 0.9300 . ?
N3 C4 1.393(2) . ?
C4 C5 1.370(3) . ?
C4 C7 1.470(3) . ?
C5 C13 1.486(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.393(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.388(3) . ?
C13 C18 1.391(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

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
N3 Cu N3 179.998(1) . 2_756 ?
N3 Cu Cl 90.65(5) . . ?
N3 Cu Cl 89.36(5) 2_756 . ?
N3 Cu Cl 89.35(5) . 2_756 ?
N3 Cu Cl 90.64(5) 2_756 2_756 ?
Cl Cu Cl 180.0 . 2_756 ?
C2 N1 C5 106.84(16) . . ?
C2 N1 C6 125.56(17) . . ?
C5 N1 C6 127.60(16) . . ?
N3 C2 N1 112.13(17) . . ?
N3 C2 H2 123.9 . . ?
N1 C2 H2 123.9 . . ?
C2 N3 C4 105.99(16) . . ?
C2 N3 Cu 124.46(13) . . ?
C4 N3 Cu 129.52(14) . . ?
C5 C4 N3 108.49(17) . . ?
C5 C4 C7 129.51(17) . . ?
N3 C4 C7 121.90(17) . . ?
C4 C5 N1 106.53(16) . . ?
C4 C5 C13 130.40(18) . . ?
N1 C5 C13 123.07(18) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 118.0(2) . . ?
C8 C7 C4 121.79(18) . . ?
C12 C7 C4 120.17(19) . . ?
C9 C8 C7 121.38(19) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.4(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 120.7(2) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 118.98(19) . . ?
C14 C13 C5 119.84(19) . . ?
C18 C13 C5 121.09(19) . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.87(19) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.3(2) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.075

#===END
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1407572'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Br2 Cu N4'
_chemical_formula_sum            'C32 H28 Br2 Cu N4'
_chemical_formula_weight         691.94

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   6.0510(3)
_cell_length_b                   7.5054(4)
_cell_length_c                   15.6246(14)
_cell_angle_alpha                102.512(6)
_cell_angle_beta                 96.500(6)
_cell_angle_gamma                94.693(5)
_cell_volume                     684.14(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3733
_cell_measurement_theta_min      3.3613
_cell_measurement_theta_max      30.238

_exptl_crystal_description       prism
_exptl_crystal_colour            'light green'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             347
_exptl_absorpt_coefficient_mu    3.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9506
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics, implemented 
in SCALE3 ABSPACK scaling algorithm (CrysAlisPro, Agilent Technologies,
Version 1.171.34.49)
;
_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4261
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1887
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         28.50
_reflns_number_total             4261
_reflns_number_gt                2627
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlis RED (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent Technologies, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'

_refine_special_details          Twin

_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)+(0.0091P)²] 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         4261
_refine_ls_number_parameters     180
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.990
_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 0.0000 0.5000 0.5000 0.0117(3) Uani 1 2 d S . .
Br Br -0.15667(13) 0.72921(11) 0.42913(5) 0.0168(2) Uani 1 1 d . . .
N1 N -0.4744(9) 0.0843(8) 0.3629(4) 0.0124(14) Uani 1 1 d . . .
C2 C -0.3697(10) 0.2062(9) 0.4316(4) 0.0108(14) Uani 1 1 d U . .
H2 H -0.4134 0.2230 0.4877 0.013 Uiso 1 1 calc R . .
N3 N -0.1952(8) 0.3032(8) 0.4133(4) 0.0120(14) Uani 1 1 d U . .
C4 C -0.1859(11) 0.2367(9) 0.3264(4) 0.0107(16) Uani 1 1 d . . .
C5 C -0.3591(10) 0.0951(9) 0.2904(5) 0.0096(16) Uani 1 1 d U . .
C6 C -0.6711(9) -0.0386(9) 0.3606(4) 0.0119(16) Uani 1 1 d U . .
H6A H -0.7074 -0.0292 0.4195 0.018 Uiso 1 1 calc R . .
H6B H -0.6436 -0.1623 0.3361 0.018 Uiso 1 1 calc R . .
H6C H -0.7939 -0.0065 0.3245 0.018 Uiso 1 1 calc R . .
C7 C -0.0215(10) 0.3158(9) 0.2755(5) 0.0096(16) Uani 1 1 d U . .
C8 C 0.1968(11) 0.3868(10) 0.3168(5) 0.0167(18) Uani 1 1 d . . .
H8 H 0.2401 0.3801 0.3749 0.020 Uiso 1 1 calc R . .
C9 C 0.3435(11) 0.4644(10) 0.2731(5) 0.0145(17) Uani 1 1 d U . .
H9 H 0.4873 0.5089 0.3013 0.017 Uiso 1 1 calc R . .
C10 C 0.2828(11) 0.4784(10) 0.1872(5) 0.0152(17) Uani 1 1 d U . .
H10 H 0.3848 0.5324 0.1575 0.018 Uiso 1 1 calc R . .
C11 C 0.0684(11) 0.4113(10) 0.1454(5) 0.0169(18) Uani 1 1 d . . .
H11 H 0.0235 0.4227 0.0881 0.020 Uiso 1 1 calc R . .
C12 C -0.0800(11) 0.3258(10) 0.1909(5) 0.0127(17) Uani 1 1 d U . .
H12 H -0.2215 0.2751 0.1622 0.015 Uiso 1 1 calc R . .
C13 C -0.4209(11) -0.0195(10) 0.2040(5) 0.0111(16) Uani 1 1 d U . .
C14 C -0.2725(11) -0.1426(10) 0.1668(5) 0.0131(17) Uani 1 1 d . . .
H14 H -0.1409 -0.1555 0.2008 0.016 Uiso 1 1 calc R . .
C15 C -0.3216(12) -0.2427(11) 0.0811(5) 0.024(2) Uani 1 1 d . . .
H15 H -0.2171 -0.3157 0.0568 0.028 Uiso 1 1 calc R . .
C16 C -0.5254(11) -0.2382(10) 0.0289(4) 0.0179(18) Uani 1 1 d . . .
H16 H -0.5581 -0.3084 -0.0287 0.021 Uiso 1 1 calc R . .
C17 C -0.6750(12) -0.1262(10) 0.0662(5) 0.0207(19) Uani 1 1 d . . .
H17 H -0.8120 -0.1222 0.0334 0.025 Uiso 1 1 calc R . .
C18 C -0.6249(10) -0.0189(9) 0.1518(4) 0.0098(16) Uani 1 1 d . . .
H18 H -0.7295 0.0552 0.1751 0.012 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 N3 1.974(5) . ?
Cu N3 1.974(5) 2_566 ?
Cu Br 2.4370(9) . ?
Cu Br 2.4371(9) 2_566 ?
N1 C2 1.309(8) . ?
N1 C5 1.411(8) . ?
N1 C6 1.437(7) . ?
C2 N3 1.326(7) . ?
C2 H2 0.9300 . ?
N3 C4 1.352(8) . ?
C4 C5 1.404(8) . ?
C4 C7 1.504(9) . ?
C5 C13 1.424(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C12 1.349(9) . ?
C7 C8 1.410(8) . ?
C8 C9 1.348(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.404(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.401(8) . ?
C13 C14 1.422(9) . ?
C14 C15 1.371(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

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
N3 Cu N3 180.000(1) . 2_566 ?
N3 Cu Br 90.17(16) . . ?
N3 Cu Br 89.83(16) 2_566 . ?
N3 Cu Br 89.83(16) . 2_566 ?
N3 Cu Br 90.17(16) 2_566 2_566 ?
Br Cu Br 180.0 . 2_566 ?
C2 N1 C5 107.4(5) . . ?
C2 N1 C6 127.0(6) . . ?
C5 N1 C6 125.5(6) . . ?
N3 C2 N1 113.5(6) . . ?
N3 C2 H2 123.2 . . ?
N1 C2 H2 123.2 . . ?
C2 N3 C4 105.2(6) . . ?
C2 N3 Cu 124.8(4) . . ?
C4 N3 Cu 130.0(4) . . ?
N3 C4 C5 110.6(6) . . ?
N3 C4 C7 123.6(6) . . ?
C5 C4 C7 125.7(6) . . ?
C4 C5 N1 103.2(6) . . ?
C4 C5 C13 132.8(7) . . ?
N1 C5 C13 123.9(6) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 118.5(7) . . ?
C12 C7 C4 121.3(6) . . ?
C8 C7 C4 120.2(7) . . ?
C9 C8 C7 120.9(7) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.8(7) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.4(7) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 119.0(7) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C7 C12 C11 121.3(7) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C18 C13 C14 116.6(6) . . ?
C18 C13 C5 123.4(7) . . ?
C14 C13 C5 120.0(6) . . ?
C15 C14 C13 120.6(7) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 121.9(7) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 117.7(7) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C16 C17 C18 121.2(7) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 121.8(7) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.164

_vrf_PLAT021_2                   
;
RESPONSE: 
The crystal studied was a non-merohedral twin with a ratio of 
the twin components of 68:32. For least-squares refinement of  
the batch scale factor it was necessary to suppress the merging of 
equivalent reflections. 
;

_vrf_PLAT341_2                   
;
RESPONSE: The structure was refined as a non-merohedral twin and the 
quality of the final analysis is certainly not as good as from an 
equivalent single crystal.
;

#===END

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1407573'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H56 Cu N8 2+, 2(N O3 1-), 0.6(C H4 O)'
_chemical_formula_sum            'C64.60 H58.40 Cu N10 O6.60'
_chemical_formula_weight         1143.95

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 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'

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                   11.1830(3)
_cell_length_b                   29.7328(7)
_cell_length_c                   17.7124(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.941(3)
_cell_angle_gamma                90.00
_cell_volume                     5817.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7488
_cell_measurement_theta_min      3.4175
_cell_measurement_theta_max      30.2770

_exptl_crystal_description       block
_exptl_crystal_colour            'pale violet'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2391
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics, implemented 
in SCALE3 ABSPACK scaling algorithm (CrysAlisPro, Agilent Technologies,
Version 1.171.34.49)
;
_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21740
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6325
_reflns_number_gt                4691
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlis RED (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent Technologies, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'

_refine_special_details          
; 
The structure is highly disordered. 
The disorder mainly affects the methanol molecule of crystallization (60% 
occupancy) as well as the two nitrate counterions. 

The N2/O3/O4/O5 nitrate ion and the methanol C19/O6 molecule show orientational 
disorder; the former around a center of symmetry and the latter about a two-fold 
axis.

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)+(0.1285P)²+11.5481P] 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     SHELXL
_refine_ls_extinction_coef       0.038(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6325
_refine_ls_number_parameters     403
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.2058
_refine_ls_wR_factor_gt          0.1961
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.114
_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
Cu Cu 1.0000 0.210601(17) 0.7500 0.0225(2) Uani 1 2 d S . .
N1A N 0.8750(3) 0.12589(10) 0.90102(18) 0.0333(7) Uani 1 1 d . . .
C2A C 0.9213(3) 0.16364(11) 0.8776(2) 0.0298(8) Uani 1 1 d . . .
H2A H 0.9553 0.1864 0.9100 0.036 Uiso 1 1 calc R . .
N3A N 0.9128(3) 0.16455(9) 0.80205(17) 0.0249(6) Uani 1 1 d . . .
C4A C 0.8557(3) 0.12503(10) 0.7756(2) 0.0247(7) Uani 1 1 d . . .
C5A C 0.8306(3) 0.10077(11) 0.8370(2) 0.0284(8) Uani 1 1 d . . .
C6A C 0.8715(5) 0.11374(15) 0.9807(2) 0.0454(11) Uani 1 1 d . . .
H6A1 H 0.9106 0.1368 1.0137 0.068 Uiso 1 1 calc R . .
H6A2 H 0.9128 0.0857 0.9921 0.068 Uiso 1 1 calc R . .
H6A3 H 0.7888 0.1108 0.9886 0.068 Uiso 1 1 calc R . .
C7A C 0.8268(3) 0.11463(11) 0.6936(2) 0.0258(7) Uani 1 1 d . . .
C8A C 0.7766(3) 0.14757(12) 0.6420(2) 0.0314(8) Uani 1 1 d . . .
H8A H 0.7594 0.1758 0.6602 0.038 Uiso 1 1 calc R . .
C9A C 0.7520(4) 0.13902(14) 0.5647(2) 0.0412(10) Uani 1 1 d . . .
H9A H 0.7208 0.1616 0.5309 0.049 Uiso 1 1 calc R . .
C10A C 0.7741(4) 0.09648(15) 0.5374(2) 0.0429(10) Uani 1 1 d . . .
H10A H 0.7562 0.0903 0.4854 0.051 Uiso 1 1 calc R . .
C11A C 0.8231(4) 0.06315(13) 0.5879(2) 0.0384(9) Uani 1 1 d . . .
H11A H 0.8385 0.0348 0.5695 0.046 Uiso 1 1 calc R . .
C12A C 0.8492(3) 0.07196(11) 0.6655(2) 0.0284(8) Uani 1 1 d . . .
H12A H 0.8816 0.0495 0.6990 0.034 Uiso 1 1 calc R . .
C13A C 0.7649(4) 0.05789(12) 0.8422(2) 0.0336(9) Uani 1 1 d . . .
C14A C 0.6403(5) 0.05752(16) 0.8338(3) 0.0572(14) Uani 1 1 d . . .
H14A H 0.5980 0.0843 0.8239 0.069 Uiso 1 1 calc R . .
C15A C 0.5770(6) 0.01799(19) 0.8399(3) 0.0684(17) Uani 1 1 d . . .
H15A H 0.4930 0.0183 0.8343 0.082 Uiso 1 1 calc R . .
C16A C 0.6397(6) -0.02199(15) 0.8544(3) 0.0614(15) Uani 1 1 d . . .
H16A H 0.5979 -0.0487 0.8589 0.074 Uiso 1 1 calc R . .
C17A C 0.7631(7) -0.02213(17) 0.8621(5) 0.091(3) Uani 1 1 d . . .
H17A H 0.8050 -0.0491 0.8709 0.110 Uiso 1 1 calc R . .
C18A C 0.8271(5) 0.01798(15) 0.8570(4) 0.0716(19) Uani 1 1 d . . .
H18A H 0.9113 0.0177 0.8635 0.086 Uiso 1 1 calc R . .
N1B N 0.7682(3) 0.30176(9) 0.82074(18) 0.0260(6) Uani 1 1 d . . .
C2B C 0.8007(3) 0.26172(11) 0.7960(2) 0.0256(7) Uani 1 1 d . . .
H2B H 0.7464 0.2396 0.7753 0.031 Uiso 1 1 calc R . .
N3B N 0.9195(3) 0.25754(9) 0.80458(16) 0.0232(6) Uani 1 1 d . . .
C4B C 0.9678(3) 0.29738(10) 0.8375(2) 0.0250(7) Uani 1 1 d . . .
C5B C 0.8737(3) 0.32551(11) 0.8481(2) 0.0273(7) Uani 1 1 d . . .
C6B C 0.6427(3) 0.31594(13) 0.8230(3) 0.0377(9) Uani 1 1 d . . .
H6B1 H 0.5898 0.2904 0.8136 0.057 Uiso 1 1 calc R . .
H6B2 H 0.6195 0.3383 0.7844 0.057 Uiso 1 1 calc R . .
H6B3 H 0.6369 0.3283 0.8723 0.057 Uiso 1 1 calc R . .
C7B C 1.0993(3) 0.30296(11) 0.8582(2) 0.0264(7) Uani 1 1 d . . .
C8B C 1.1686(3) 0.26755(12) 0.8945(2) 0.0309(8) Uani 1 1 d . . .
H8B H 1.1303 0.2414 0.9068 0.037 Uiso 1 1 calc R . .
C9B C 1.2935(4) 0.27099(14) 0.9123(2) 0.0369(9) Uani 1 1 d . . .
H9B H 1.3387 0.2472 0.9358 0.044 Uiso 1 1 calc R . .
C10B C 1.3506(4) 0.31034(16) 0.8947(2) 0.0402(10) Uani 1 1 d . . .
H10B H 1.4344 0.3127 0.9061 0.048 Uiso 1 1 calc R . .
C11B C 1.2836(4) 0.34587(14) 0.8605(2) 0.0386(9) Uani 1 1 d . . .
H11B H 1.3224 0.3722 0.8495 0.046 Uiso 1 1 calc R . .
C12B C 1.1573(3) 0.34251(12) 0.8421(2) 0.0316(8) Uani 1 1 d . . .
H12B H 1.1124 0.3666 0.8193 0.038 Uiso 1 1 calc R . .
C13B C 0.8739(3) 0.37061(11) 0.8817(2) 0.0318(8) Uani 1 1 d . . .
C14B C 0.9464(4) 0.37916(13) 0.9515(3) 0.0390(9) Uani 1 1 d . . .
H14B H 0.9937 0.3563 0.9765 0.047 Uiso 1 1 calc R . .
C15B C 0.9485(4) 0.42192(15) 0.9842(3) 0.0473(11) Uani 1 1 d . . .
H15B H 0.9978 0.4276 1.0305 0.057 Uiso 1 1 calc R . .
C16B C 0.8771(4) 0.45570(14) 0.9475(3) 0.0501(13) Uani 1 1 d . . .
H16B H 0.8774 0.4840 0.9698 0.060 Uiso 1 1 calc R . .
C17B C 0.8056(4) 0.44773(13) 0.8782(3) 0.0458(11) Uani 1 1 d . . .
H17B H 0.7581 0.4707 0.8537 0.055 Uiso 1 1 calc R . .
C18B C 0.8046(4) 0.40519(12) 0.8448(3) 0.0381(9) Uani 1 1 d . . .
H18B H 0.7572 0.4000 0.7977 0.046 Uiso 1 1 calc R . .
N1 N 0.0000 0.9341(3) 0.7500 0.083(2) Uani 1 2 d SU . .
O1 O -0.0150(5) 0.91110(18) 0.8060(5) 0.132(2) Uani 1 1 d U . .
O2 O 0.0000 0.97420(18) 0.7500 0.101(2) Uani 1 2 d SU . .
N2 N 0.8917(10) 0.2733(4) 1.0437(6) 0.085(3) Uani 0.50 1 d PDU A -1
O3 O 0.8868(10) 0.2417(3) 1.0009(6) 0.098(3) Uani 0.50 1 d PDU A -1
O4 O 0.7930(11) 0.2854(4) 1.0601(8) 0.110(3) Uani 0.50 1 d PDU A -1
O5 O 0.9795(15) 0.2925(5) 1.0765(11) 0.180(7) Uani 0.50 1 d PDU A -1
C19 C 0.5000 0.1734(5) 0.7500 0.094(5) Uani 0.60 2 d SPU . .
H19A H 0.5071 0.1770 0.8044 0.141 Uiso 0.30 1 calc PR . .
H19B H 0.5549 0.1504 0.7387 0.141 Uiso 0.30 1 calc PR . .
H19C H 0.4186 0.1648 0.7296 0.141 Uiso 0.30 1 calc PR . .
O6 O 0.5285(9) 0.2144(3) 0.7167(7) 0.048(2) Uani 0.30 1 d PU . .


_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 N3A 1.989(3) . ?
Cu N3A 1.989(3) 2_756 ?
Cu N3B 1.991(3) . ?
Cu N3B 1.991(3) 2_756 ?
N1A C2A 1.330(4) . ?
N1A C5A 1.384(5) . ?
N1A C6A 1.463(5) . ?
C2A N3A 1.327(5) . ?
C2A H2A 0.9300 . ?
N3A C4A 1.384(4) . ?
C4A C5A 1.370(5) . ?
C4A C7A 1.471(5) . ?
C5A C13A 1.482(5) . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C7A C8A 1.397(5) . ?
C7A C12A 1.400(5) . ?
C8A C9A 1.379(6) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.390(6) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.390(6) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.384(5) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
C13A C14A 1.377(7) . ?
C13A C18A 1.380(6) . ?
C14A C15A 1.385(6) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.383(8) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.366(9) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.401(7) . ?
C17A H17A 0.9300 . ?
C18A H18A 0.9300 . ?
N1B C2B 1.338(4) . ?
N1B C5B 1.395(5) . ?
N1B C6B 1.472(4) . ?
C2B N3B 1.318(4) . ?
C2B H2B 0.9300 . ?
N3B C4B 1.392(4) . ?
C4B C5B 1.380(5) . ?
C4B C7B 1.468(5) . ?
C5B C13B 1.467(5) . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
C7B C12B 1.394(5) . ?
C7B C8B 1.403(5) . ?
C8B C9B 1.387(6) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.392(6) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.380(6) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.404(6) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C13B C18B 1.388(6) . ?
C13B C14B 1.393(6) . ?
C14B C15B 1.396(5) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.381(7) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.377(8) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.396(5) . ?
C17B H17B 0.9300 . ?
C18B H18B 0.9300 . ?
N1 O2 1.194(9) . ?
N1 O1 1.237(7) 2_556 ?
N1 O1 1.237(7) . ?
N2 O5 1.204(8) . ?
N2 O3 1.205(9) . ?
N2 O4 1.238(9) . ?
C19 O6 1.412(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Cu N3A 92.97(16) . 2_756 ?
N3A Cu N3B 88.06(11) . . ?
N3A Cu N3B 177.56(12) 2_756 . ?
N3A Cu N3B 177.56(12) . 2_756 ?
N3A Cu N3B 88.06(11) 2_756 2_756 ?
N3B Cu N3B 91.00(15) . 2_756 ?
C2A N1A C5A 107.9(3) . . ?
C2A N1A C6A 125.4(3) . . ?
C5A N1A C6A 126.7(3) . . ?
N3A C2A N1A 111.2(3) . . ?
N3A C2A H2A 124.4 . . ?
N1A C2A H2A 124.4 . . ?
C2A N3A C4A 106.3(3) . . ?
C2A N3A Cu 121.2(2) . . ?
C4A N3A Cu 131.4(2) . . ?
C5A C4A N3A 108.6(3) . . ?
C5A C4A C7A 129.2(3) . . ?
N3A C4A C7A 122.1(3) . . ?
C4A C5A N1A 105.9(3) . . ?
C4A C5A C13A 131.9(3) . . ?
N1A C5A C13A 122.1(3) . . ?
N1A C6A H6A1 109.5 . . ?
N1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
N1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C8A C7A C12A 118.6(3) . . ?
C8A C7A C4A 120.2(3) . . ?
C12A C7A C4A 121.2(3) . . ?
C9A C8A C7A 121.3(4) . . ?
C9A C8A H8A 119.4 . . ?
C7A C8A H8A 119.4 . . ?
C8A C9A C10A 119.6(4) . . ?
C8A C9A H9A 120.2 . . ?
C10A C9A H9A 120.2 . . ?
C11A C10A C9A 119.9(4) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C12A 120.3(4) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A H11A 119.8 . . ?
C11A C12A C7A 120.2(3) . . ?
C11A C12A H12A 119.9 . . ?
C7A C12A H12A 119.9 . . ?
C14A C13A C18A 119.0(4) . . ?
C14A C13A C5A 120.2(4) . . ?
C18A C13A C5A 120.7(4) . . ?
C13A C14A C15A 121.3(5) . . ?
C13A C14A H14A 119.4 . . ?
C15A C14A H14A 119.4 . . ?
C14A C15A C16A 119.6(5) . . ?
C14A C15A H15A 120.2 . . ?
C16A C15A H15A 120.2 . . ?
C17A C16A C15A 119.7(4) . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
C16A C17A C18A 120.6(5) . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A H17A 119.7 . . ?
C13A C18A C17A 119.7(5) . . ?
C13A C18A H18A 120.1 . . ?
C17A C18A H18A 120.1 . . ?
C2B N1B C5B 107.8(3) . . ?
C2B N1B C6B 124.9(3) . . ?
C5B N1B C6B 127.2(3) . . ?
N3B C2B N1B 111.5(3) . . ?
N3B C2B H2B 124.3 . . ?
N1B C2B H2B 124.3 . . ?
C2B N3B C4B 106.7(3) . . ?
C2B N3B Cu 122.2(2) . . ?
C4B N3B Cu 128.6(2) . . ?
C5B C4B N3B 108.5(3) . . ?
C5B C4B C7B 130.8(3) . . ?
N3B C4B C7B 120.6(3) . . ?
C4B C5B N1B 105.5(3) . . ?
C4B C5B C13B 131.0(3) . . ?
N1B C5B C13B 123.5(3) . . ?
N1B C6B H6B1 109.5 . . ?
N1B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
N1B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C12B C7B C8B 119.0(3) . . ?
C12B C7B C4B 121.6(3) . . ?
C8B C7B C4B 119.3(3) . . ?
C9B C8B C7B 120.9(3) . . ?
C9B C8B H8B 119.5 . . ?
C7B C8B H8B 119.5 . . ?
C10B C9B C8B 119.5(4) . . ?
C10B C9B H9B 120.2 . . ?
C8B C9B H9B 120.2 . . ?
C11B C10B C9B 120.4(4) . . ?
C11B C10B H10B 119.8 . . ?
C9B C10B H10B 119.8 . . ?
C10B C11B C12B 120.4(4) . . ?
C10B C11B H11B 119.8 . . ?
C12B C11B H11B 119.8 . . ?
C7B C12B C11B 119.8(4) . . ?
C7B C12B H12B 120.1 . . ?
C11B C12B H12B 120.1 . . ?
C18B C13B C14B 119.2(3) . . ?
C18B C13B C5B 121.4(4) . . ?
C14B C13B C5B 119.4(4) . . ?
C15B C14B C13B 120.3(4) . . ?
C15B C14B H14B 119.9 . . ?
C13B C14B H14B 119.9 . . ?
C16B C15B C14B 119.8(4) . . ?
C16B C15B H15B 120.1 . . ?
C14B C15B H15B 120.1 . . ?
C15B C16B C17B 120.5(4) . . ?
C15B C16B H16B 119.8 . . ?
C17B C16B H16B 119.8 . . ?
C16B C17B C18B 119.9(4) . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C13B C18B C17B 120.3(4) . . ?
C13B C18B H18B 119.9 . . ?
C17B C18B H18B 119.9 . . ?
O2 N1 O1 123.5(5) . 2_556 ?
O2 N1 O1 123.5(5) . . ?
O1 N1 O1 113.0(9) 2_556 . ?
O5 N2 O3 128.9(14) . . ?
O5 N2 O4 116.0(15) . . ?
O3 N2 O4 114.8(12) . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.106


_vrf_PLAT041_3                   
;
RESPONSE:  The missing (not located by a difference synthesis) hydrogen 
atom of the crystallization methanol molecule has been included in the sum 
and moiety formula and the Mr, Dx and F(000) have been modified accordingly. 
These modifications account for the differences detected in the relevant 
data items.
;

_vrf_PLAT250_3                   
;
RESPONSE:  The model has been carefully examined; no errors have been detected.
;

_vrf_PLAT213_3                   
;
RESPONSE:  See _refine_special_details.
;

_vrf_PLAT077_3                   
;
RESPONSE:  Due to a partially occupied site (60%) by a methanol lattice 
molecule. 
See also _refine_special_details.
;

_vrf_CELLZ01_3                   
;
RESPONSE:  See comment above.
;

#===END
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1407574'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H56 Cu N8 2+, 2(Cl O4 1-), H2 O'
_chemical_formula_sum            'C64 H58 Cl2 Cu N8 O9'
_chemical_formula_weight         1217.62

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


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

_cell_length_a                   11.5340(10)
_cell_length_b                   15.8814(8)
_cell_length_c                   16.7622(14)
_cell_angle_alpha                71.888(6)
_cell_angle_beta                 87.185(7)
_cell_angle_gamma                87.131(6)
_cell_volume                     2912.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7704
_cell_measurement_theta_min      2.9718
_cell_measurement_theta_max      28.8386

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1266
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics, implemented 
in SCALE3 ABSPACK scaling algorithm (CrysAlisPro, Agilent Technologies,
Version 1.171.34.49)
;
_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24309
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         26.50
_reflns_number_total             12025
_reflns_number_gt                7241
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlis RED (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent Technologies, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'

_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)+(0.0456P)²] 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         12025
_refine_ls_number_parameters     770
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.998
_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
C2A C 0.7921(2) 0.35793(18) 0.72732(19) 0.0197(7) Uani 1 1 d . . .
H2A H 0.8241 0.3298 0.6899 0.024 Uiso 1 1 calc R . .
C2B C 0.8257(2) 0.14605(17) 0.81908(18) 0.0177(7) Uani 1 1 d . . .
H2B H 0.8213 0.1703 0.8631 0.021 Uiso 1 1 calc R . .
C2C C 0.4412(2) 0.14477(19) 0.69584(19) 0.0209(7) Uani 1 1 d . . .
H2C H 0.4141 0.1990 0.6606 0.025 Uiso 1 1 calc R . .
C2D C 0.3705(3) 0.27287(19) 0.81581(19) 0.0210(7) Uani 1 1 d . . .
H2D H 0.3669 0.2139 0.8488 0.025 Uiso 1 1 calc R . .
C4A C 0.6831(2) 0.38867(18) 0.82472(18) 0.0180(7) Uani 1 1 d . . .
C4B C 0.7906(2) 0.11813(17) 0.70423(18) 0.0158(6) Uani 1 1 d . . .
C4C C 0.5321(2) 0.04474(18) 0.79387(19) 0.0183(7) Uani 1 1 d . . .
C4D C 0.4289(2) 0.39577(18) 0.72526(18) 0.0170(6) Uani 1 1 d . . .
C5A C 0.7628(2) 0.45265(18) 0.79853(19) 0.0189(7) Uani 1 1 d . . .
C5B C 0.8846(2) 0.06537(17) 0.73887(18) 0.0159(6) Uani 1 1 d . . .
C5C C 0.4682(2) 0.00121(18) 0.75363(19) 0.0186(7) Uani 1 1 d . . .
C5D C 0.3232(2) 0.41403(18) 0.75832(19) 0.0193(7) Uani 1 1 d . . .
C6A C 0.9309(3) 0.4798(2) 0.6895(2) 0.0305(8) Uani 1 1 d . . .
H6A1 H 0.9732 0.4436 0.6608 0.046 Uiso 1 1 calc R . .
H6A2 H 0.9806 0.4931 0.7280 0.046 Uiso 1 1 calc R . .
H6A3 H 0.9045 0.5340 0.6492 0.046 Uiso 1 1 calc R . .
C6B C 0.9998(3) 0.05112(19) 0.86857(19) 0.0237(7) Uani 1 1 d . . .
H6B1 H 1.0020 0.0857 0.9063 0.036 Uiso 1 1 calc R . .
H6B2 H 1.0720 0.0554 0.8368 0.036 Uiso 1 1 calc R . .
H6B3 H 0.9877 -0.0097 0.9002 0.036 Uiso 1 1 calc R . .
C6C C 0.3285(3) 0.0522(2) 0.6341(2) 0.0335(9) Uani 1 1 d . . .
H6C1 H 0.2523 0.0460 0.6605 0.050 Uiso 1 1 calc R . .
H6C2 H 0.3512 -0.0007 0.6202 0.050 Uiso 1 1 calc R . .
H6C3 H 0.3277 0.1020 0.5837 0.050 Uiso 1 1 calc R . .
C6D C 0.1764(3) 0.3181(2) 0.8624(2) 0.0352(9) Uani 1 1 d . . .
H6D1 H 0.1641 0.2556 0.8812 0.053 Uiso 1 1 calc R . .
H6D2 H 0.1153 0.3483 0.8262 0.053 Uiso 1 1 calc R . .
H6D3 H 0.1763 0.3395 0.9100 0.053 Uiso 1 1 calc R . .
C7A C 0.5929(3) 0.3747(2) 0.89234(19) 0.0232(7) Uani 1 1 d . . .
C7B C 0.7317(2) 0.12579(18) 0.62680(18) 0.0181(7) Uani 1 1 d . . .
C7C C 0.6015(2) 0.00915(19) 0.86878(19) 0.0219(7) Uani 1 1 d . . .
C7D C 0.5046(2) 0.45246(19) 0.66097(18) 0.0208(7) Uani 1 1 d . . .
C8A C 0.5781(3) 0.2908(2) 0.9488(2) 0.0354(9) Uani 1 1 d . . .
H8A H 0.6259 0.2433 0.9446 0.042 Uiso 1 1 calc R . .
C8B C 0.7000(3) 0.2084(2) 0.5717(2) 0.0262(8) Uani 1 1 d . . .
H8B H 0.7192 0.2596 0.5832 0.031 Uiso 1 1 calc R . .
C8C C 0.5992(3) 0.0537(2) 0.9290(2) 0.0285(8) Uani 1 1 d . . .
H8C H 0.5539 0.1056 0.9211 0.034 Uiso 1 1 calc R . .
C8D C 0.5650(3) 0.4179(2) 0.6037(2) 0.0370(9) Uani 1 1 d . . .
H8D H 0.5539 0.3595 0.6063 0.044 Uiso 1 1 calc R . .
C9A C 0.4914(3) 0.2779(3) 1.0117(2) 0.0501(11) Uani 1 1 d U . .
H9A H 0.4815 0.2216 1.0494 0.060 Uiso 1 1 calc R . .
C9B C 0.6408(3) 0.2156(2) 0.5002(2) 0.0353(9) Uani 1 1 d . . .
H9B H 0.6195 0.2712 0.4644 0.042 Uiso 1 1 calc R . .
C9C C 0.6637(3) 0.0211(2) 0.9998(2) 0.0369(9) Uani 1 1 d . . .
H9C H 0.6631 0.0519 1.0388 0.044 Uiso 1 1 calc R . .
C9D C 0.6402(3) 0.4669(3) 0.5438(2) 0.0575(12) Uani 1 1 d U . .
H9D H 0.6795 0.4420 0.5064 0.069 Uiso 1 1 calc R . .
C10A C 0.4212(3) 0.3468(4) 1.0184(3) 0.0596(12) Uani 1 1 d U . .
H10A H 0.3633 0.3371 1.0605 0.072 Uiso 1 1 calc R . .
C10B C 0.6130(3) 0.1402(2) 0.4818(2) 0.0378(9) Uani 1 1 d . . .
H10B H 0.5721 0.1449 0.4340 0.045 Uiso 1 1 calc R . .
C10C C 0.7296(3) -0.0571(2) 1.0132(2) 0.0414(10) Uani 1 1 d . . .
H10C H 0.7725 -0.0793 1.0614 0.050 Uiso 1 1 calc R . .
C10D C 0.6575(3) 0.5532(3) 0.5393(2) 0.0541(12) Uani 1 1 d U . .
H10D H 0.7099 0.5864 0.4993 0.065 Uiso 1 1 calc R . .
C11A C 0.4346(3) 0.4300(3) 0.9640(3) 0.0535(11) Uani 1 1 d U . .
H11A H 0.3860 0.4766 0.9693 0.064 Uiso 1 1 calc R . .
C11B C 0.6463(3) 0.0576(2) 0.5350(2) 0.0322(8) Uani 1 1 d . . .
H11B H 0.6288 0.0066 0.5225 0.039 Uiso 1 1 calc R . .
C11C C 0.7311(3) -0.1020(2) 0.9547(2) 0.0420(10) Uani 1 1 d . . .
H11C H 0.7748 -0.1547 0.9636 0.050 Uiso 1 1 calc R . .
C11D C 0.5971(3) 0.5912(2) 0.5941(2) 0.0433(10) Uani 1 1 d U . .
H11D H 0.6074 0.6501 0.5901 0.052 Uiso 1 1 calc R . .
C12A C 0.5209(3) 0.4455(3) 0.9004(2) 0.0363(9) Uani 1 1 d . . .
H12A H 0.5307 0.5024 0.8636 0.044 Uiso 1 1 calc R . .
C12B C 0.7055(3) 0.0506(2) 0.60644(19) 0.0230(7) Uani 1 1 d . . .
H12B H 0.7281 -0.0051 0.6415 0.028 Uiso 1 1 calc R . .
C12C C 0.6679(3) -0.0688(2) 0.8830(2) 0.0298(8) Uani 1 1 d . . .
H12C H 0.6700 -0.0993 0.8437 0.036 Uiso 1 1 calc R . .
C12D C 0.5209(3) 0.5399(2) 0.6553(2) 0.0296(8) Uani 1 1 d . . .
H12D H 0.4808 0.5647 0.6925 0.036 Uiso 1 1 calc R . .
C13A C 0.7931(2) 0.52729(19) 0.8288(2) 0.0213(7) Uani 1 1 d . . .
C13B C 0.9604(2) 0.00396(17) 0.70735(18) 0.0170(7) Uani 1 1 d . . .
C13C C 0.4517(2) -0.09438(18) 0.76478(19) 0.0201(7) Uani 1 1 d . . .
C13D C 0.2498(3) 0.49584(19) 0.7392(2) 0.0220(7) Uani 1 1 d . . .
C14A C 0.8370(3) 0.5100(2) 0.9076(2) 0.0237(7) Uani 1 1 d . . .
H14A H 0.8422 0.4520 0.9434 0.028 Uiso 1 1 calc R . .
C14B C 1.0043(2) 0.02976(18) 0.62504(19) 0.0189(7) Uani 1 1 d . . .
H14B H 0.9859 0.0862 0.5895 0.023 Uiso 1 1 calc R . .
C14C C 0.5318(3) -0.14301(19) 0.7307(2) 0.0301(8) Uani 1 1 d . . .
H14C H 0.5980 -0.1163 0.7019 0.036 Uiso 1 1 calc R . .
C14D C 0.2190(3) 0.53759(19) 0.6568(2) 0.0301(8) Uani 1 1 d . . .
H14D H 0.2450 0.5134 0.6150 0.036 Uiso 1 1 calc R . .
C15A C 0.8733(3) 0.5789(2) 0.9331(2) 0.0315(8) Uani 1 1 d . . .
H15A H 0.9036 0.5671 0.9861 0.038 Uiso 1 1 calc R . .
C15B C 1.0752(2) -0.02776(19) 0.5954(2) 0.0229(7) Uani 1 1 d . . .
H15B H 1.1037 -0.0099 0.5401 0.027 Uiso 1 1 calc R . .
C15C C 0.5138(3) -0.23132(19) 0.7393(2) 0.0322(8) Uani 1 1 d . . .
H15C H 0.5677 -0.2633 0.7160 0.039 Uiso 1 1 calc R . .
C15D C 0.1501(3) 0.6149(2) 0.6362(2) 0.0358(9) Uani 1 1 d . . .
H15D H 0.1315 0.6433 0.5806 0.043 Uiso 1 1 calc R . .
C16A C 0.8651(3) 0.6651(2) 0.8809(2) 0.0306(8) Uani 1 1 d . . .
H16A H 0.8898 0.7110 0.8986 0.037 Uiso 1 1 calc R . .
C16B C 1.1037(3) -0.1117(2) 0.6478(2) 0.0279(8) Uani 1 1 d . . .
H16B H 1.1519 -0.1502 0.6282 0.033 Uiso 1 1 calc R . .
C16C C 0.4165(3) -0.2715(2) 0.7822(2) 0.0298(8) Uani 1 1 d . . .
H16C H 0.4046 -0.3306 0.7880 0.036 Uiso 1 1 calc R . .
C16D C 0.1090(3) 0.6495(2) 0.6993(3) 0.0369(9) Uani 1 1 d . . .
H16D H 0.0618 0.7008 0.6860 0.044 Uiso 1 1 calc R . .
C17A C 0.8204(3) 0.6831(2) 0.8025(2) 0.0312(8) Uani 1 1 d . . .
H17A H 0.8141 0.7413 0.7673 0.037 Uiso 1 1 calc R . .
C17B C 1.0599(3) -0.13773(19) 0.7297(2) 0.0284(8) Uani 1 1 d . . .
H17B H 1.0791 -0.1941 0.7651 0.034 Uiso 1 1 calc R . .
C17C C 0.3372(3) -0.2243(2) 0.8164(2) 0.0307(8) Uani 1 1 d . . .
H17C H 0.2717 -0.2517 0.8457 0.037 Uiso 1 1 calc R . .
C17D C 0.1377(3) 0.6086(2) 0.7811(3) 0.0341(9) Uani 1 1 d . . .
H17D H 0.1097 0.6320 0.8230 0.041 Uiso 1 1 calc R . .
C18A C 0.7849(3) 0.61423(19) 0.7763(2) 0.0287(8) Uani 1 1 d . . .
H18A H 0.7553 0.6263 0.7231 0.034 Uiso 1 1 calc R . .
C18B C 0.9880(3) -0.08131(18) 0.7596(2) 0.0239(7) Uani 1 1 d . . .
H18B H 0.9581 -0.1001 0.8145 0.029 Uiso 1 1 calc R . .
C18C C 0.3536(3) -0.1358(2) 0.8079(2) 0.0274(8) Uani 1 1 d . . .
H18C H 0.2989 -0.1043 0.8310 0.033 Uiso 1 1 calc R . .
C18D C 0.2087(3) 0.53192(19) 0.8013(2) 0.0277(8) Uani 1 1 d . . .
H18D H 0.2288 0.5047 0.8568 0.033 Uiso 1 1 calc R . .
N1A N 0.8311(2) 0.43242(14) 0.73569(15) 0.0194(6) Uani 1 1 d . . .
N1B N 0.9053(2) 0.08447(14) 0.81167(15) 0.0169(5) Uani 1 1 d . . .
N1C N 0.4113(2) 0.06654(15) 0.69160(16) 0.0211(6) Uani 1 1 d . . .
N1D N 0.2880(2) 0.33499(15) 0.81644(16) 0.0216(6) Uani 1 1 d . . .
N3A N 0.7016(2) 0.32916(14) 0.77952(15) 0.0188(6) Uani 1 1 d . . .
N3B N 0.75395(19) 0.16817(14) 0.75610(14) 0.0151(5) Uani 1 1 d . . .
N3C N 0.5144(2) 0.13574(14) 0.75655(15) 0.0188(6) Uani 1 1 d . . .
N3D N 0.4582(2) 0.30550(14) 0.76232(15) 0.0171(5) Uani 1 1 d . . .
O1 O 0.8263(2) 0.16748(15) 1.01971(16) 0.0430(6) Uani 1 1 d . . .
O2 O 0.91419(19) 0.28280(13) 0.91373(13) 0.0322(6) Uani 1 1 d . . .
O3 O 0.88990(19) 0.29272(14) 1.05044(14) 0.0346(6) Uani 1 1 d . . .
O4 O 1.02512(18) 0.18953(13) 1.02182(13) 0.0311(5) Uani 1 1 d . . .
O5 O 0.1951(3) 0.24953(19) 0.5713(2) 0.1031(13) Uani 1 1 d U . .
O6 O 0.0049(3) 0.2625(2) 0.6217(2) 0.0857(11) Uani 1 1 d . . .
O7 O 0.1494(3) 0.34312(16) 0.6503(2) 0.0763(10) Uani 1 1 d . . .
O8 O 0.1504(3) 0.18853(17) 0.7139(2) 0.0822(11) Uani 1 1 d . . .
Cl1 Cl 0.91305(6) 0.23349(5) 1.00149(5) 0.02327(18) Uani 1 1 d . . .
Cl2 Cl 0.12504(9) 0.26088(6) 0.63970(8) 0.0552(3) Uani 1 1 d . . .
Cu Cu 0.60633(3) 0.23576(2) 0.76382(2) 0.01693(11) Uani 1 1 d . . .
O9A O 0.7437(13) 0.7928(10) 0.5692(8) 0.083(4) Uani 0.25 1 d PU . .
O9B O 0.8187(5) 0.8282(3) 0.5821(3) 0.0962(16) Uani 0.75 1 d P . .


_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
C2A N3A 1.332(4) . ?
C2A N1A 1.335(3) . ?
C2A H2A 0.9300 . ?
C2B N3B 1.322(3) . ?
C2B N1B 1.338(3) . ?
C2B H2B 0.9300 . ?
C2C N3C 1.324(3) . ?
C2C N1C 1.330(3) . ?
C2C H2C 0.9300 . ?
C2D N3D 1.330(4) . ?
C2D N1D 1.338(3) . ?
C2D H2D 0.9300 . ?
C4A C5A 1.359(4) . ?
C4A N3A 1.386(3) . ?
C4A C7A 1.472(4) . ?
C4B C5B 1.373(4) . ?
C4B N3B 1.388(3) . ?
C4B C7B 1.463(4) . ?
C4C C5C 1.366(4) . ?
C4C N3C 1.394(3) . ?
C4C C7C 1.466(4) . ?
C4D C5D 1.370(4) . ?
C4D N3D 1.405(3) . ?
C4D C7D 1.455(4) . ?
C5A N1A 1.391(4) . ?
C5A C13A 1.489(4) . ?
C5B N1B 1.380(3) . ?
C5B C13B 1.478(4) . ?
C5C N1C 1.385(4) . ?
C5C C13C 1.491(4) . ?
C5D N1D 1.393(3) . ?
C5D C13D 1.472(4) . ?
C6A N1A 1.459(4) . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C6B N1B 1.452(3) . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
C6C N1C 1.463(4) . ?
C6C H6C1 0.9600 . ?
C6C H6C2 0.9600 . ?
C6C H6C3 0.9600 . ?
C6D N1D 1.461(4) . ?
C6D H6D1 0.9600 . ?
C6D H6D2 0.9600 . ?
C6D H6D3 0.9600 . ?
C7A C8A 1.387(4) . ?
C7A C12A 1.401(4) . ?
C7B C12B 1.390(4) . ?
C7B C8B 1.393(4) . ?
C7C C12C 1.384(4) . ?
C7C C8C 1.400(4) . ?
C7D C12D 1.383(4) . ?
C7D C8D 1.390(4) . ?
C8A C9A 1.391(5) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.379(4) . ?
C8B H8B 0.9300 . ?
C8C C9C 1.377(4) . ?
C8C H8C 0.9300 . ?
C8D C9D 1.364(5) . ?
C8D H8D 0.9300 . ?
C9A C10A 1.359(5) . ?
C9A H9A 0.9300 . ?
C9B C10B 1.381(5) . ?
C9B H9B 0.9300 . ?
C9C C10C 1.386(5) . ?
C9C H9C 0.9300 . ?
C9D C10D 1.373(6) . ?
C9D H9D 0.9300 . ?
C10A C11A 1.363(6) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.386(5) . ?
C10B H10B 0.9300 . ?
C10C C11C 1.378(5) . ?
C10C H10C 0.9300 . ?
C10D C11D 1.391(5) . ?
C10D H10D 0.9300 . ?
C11A C12A 1.395(5) . ?
C11A H11A 0.9300 . ?
C11B C12B 1.379(4) . ?
C11B H11B 0.9300 . ?
C11C C12C 1.381(5) . ?
C11C H11C 0.9300 . ?
C11D C12D 1.397(5) . ?
C11D H11D 0.9300 . ?
C12A H12A 0.9300 . ?
C12B H12B 0.9300 . ?
C12C H12C 0.9300 . ?
C12D H12D 0.9300 . ?
C13A C14A 1.380(4) . ?
C13A C18A 1.389(4) . ?
C13B C14B 1.389(4) . ?
C13B C18B 1.396(4) . ?
C13C C14C 1.388(4) . ?
C13C C18C 1.391(4) . ?
C13D C14D 1.388(4) . ?
C13D C18D 1.390(4) . ?
C14A C15A 1.384(4) . ?
C14A H14A 0.9300 . ?
C14B C15B 1.385(4) . ?
C14B H14B 0.9300 . ?
C14C C15C 1.390(4) . ?
C14C H14C 0.9300 . ?
C14D C15D 1.387(4) . ?
C14D H14D 0.9300 . ?
C15A C16A 1.377(4) . ?
C15A H15A 0.9300 . ?
C15B C16B 1.383(4) . ?
C15B H15B 0.9300 . ?
C15C C16C 1.375(4) . ?
C15C H15C 0.9300 . ?
C15D C16D 1.390(5) . ?
C15D H15D 0.9300 . ?
C16A C17A 1.375(4) . ?
C16A H16A 0.9300 . ?
C16B C17B 1.382(4) . ?
C16B H16B 0.9300 . ?
C16C C17C 1.369(4) . ?
C16C H16C 0.9300 . ?
C16D C17D 1.370(5) . ?
C16D H16D 0.9300 . ?
C17A C18A 1.386(4) . ?
C17A H17A 0.9300 . ?
C17B C18B 1.381(4) . ?
C17B H17B 0.9300 . ?
C17C C18C 1.389(4) . ?
C17C H17C 0.9300 . ?
C17D C18D 1.393(4) . ?
C17D H17D 0.9300 . ?
C18A H18A 0.9300 . ?
C18B H18B 0.9300 . ?
C18C H18C 0.9300 . ?
C18D H18D 0.9300 . ?
N3A Cu 1.978(2) . ?
N3B Cu 1.987(2) . ?
N3C Cu 1.991(2) . ?
N3D Cu 1.986(2) . ?
O1 Cl1 1.439(2) . ?
O2 Cl1 1.435(2) . ?
O3 Cl1 1.436(2) . ?
O4 Cl1 1.442(2) . ?
O5 Cl2 1.422(3) . ?
O6 Cl2 1.430(3) . ?
O7 Cl2 1.415(3) . ?
O8 Cl2 1.437(3) . ?
O9A O9B 1.121(14) . ?

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
N3A C2A N1A 111.2(3) . . ?
N3A C2A H2A 124.4 . . ?
N1A C2A H2A 124.4 . . ?
N3B C2B N1B 111.6(2) . . ?
N3B C2B H2B 124.2 . . ?
N1B C2B H2B 124.2 . . ?
N3C C2C N1C 111.5(2) . . ?
N3C C2C H2C 124.2 . . ?
N1C C2C H2C 124.2 . . ?
N3D C2D N1D 112.0(2) . . ?
N3D C2D H2D 124.0 . . ?
N1D C2D H2D 124.0 . . ?
C5A C4A N3A 109.0(3) . . ?
C5A C4A C7A 129.8(3) . . ?
N3A C4A C7A 121.1(2) . . ?
C5B C4B N3B 108.6(2) . . ?
C5B C4B C7B 129.8(3) . . ?
N3B C4B C7B 121.6(2) . . ?
C5C C4C N3C 108.8(2) . . ?
C5C C4C C7C 129.6(3) . . ?
N3C C4C C7C 121.4(2) . . ?
C5D C4D N3D 108.5(3) . . ?
C5D C4D C7D 130.6(3) . . ?
N3D C4D C7D 120.9(2) . . ?
C4A C5A N1A 106.3(2) . . ?
C4A C5A C13A 133.3(3) . . ?
N1A C5A C13A 120.0(3) . . ?
C4B C5B N1B 106.2(2) . . ?
C4B C5B C13B 130.9(3) . . ?
N1B C5B C13B 122.8(2) . . ?
C4C C5C N1C 105.9(2) . . ?
C4C C5C C13C 133.6(3) . . ?
N1C C5C C13C 120.6(2) . . ?
C4D C5D N1D 106.5(2) . . ?
C4D C5D C13D 131.3(3) . . ?
N1D C5D C13D 122.1(3) . . ?
N1A C6A H6A1 109.5 . . ?
N1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
N1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N1B C6B H6B1 109.5 . . ?
N1B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
N1B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
N1C C6C H6C1 109.5 . . ?
N1C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
N1C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
N1D C6D H6D1 109.5 . . ?
N1D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
N1D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
C8A C7A C12A 119.2(3) . . ?
C8A C7A C4A 120.1(3) . . ?
C12A C7A C4A 120.6(3) . . ?
C12B C7B C8B 118.2(3) . . ?
C12B C7B C4B 120.8(3) . . ?
C8B C7B C4B 121.0(3) . . ?
C12C C7C C8C 118.5(3) . . ?
C12C C7C C4C 121.9(3) . . ?
C8C C7C C4C 119.5(3) . . ?
C12D C7D C8D 118.1(3) . . ?
C12D C7D C4D 122.5(3) . . ?
C8D C7D C4D 119.4(3) . . ?
C7A C8A C9A 119.7(4) . . ?
C7A C8A H8A 120.1 . . ?
C9A C8A H8A 120.1 . . ?
C9B C8B C7B 121.0(3) . . ?
C9B C8B H8B 119.5 . . ?
C7B C8B H8B 119.5 . . ?
C9C C8C C7C 120.3(3) . . ?
C9C C8C H8C 119.8 . . ?
C7C C8C H8C 119.8 . . ?
C9D C8D C7D 122.1(4) . . ?
C9D C8D H8D 119.0 . . ?
C7D C8D H8D 119.0 . . ?
C10A C9A C8A 120.6(4) . . ?
C10A C9A H9A 119.7 . . ?
C8A C9A H9A 119.7 . . ?
C8B C9B C10B 120.1(3) . . ?
C8B C9B H9B 119.9 . . ?
C10B C9B H9B 119.9 . . ?
C8C C9C C10C 120.5(3) . . ?
C8C C9C H9C 119.8 . . ?
C10C C9C H9C 119.8 . . ?
C8D C9D C10D 119.6(4) . . ?
C8D C9D H9D 120.2 . . ?
C10D C9D H9D 120.2 . . ?
C9A C10A C11A 120.7(4) . . ?
C9A C10A H10A 119.7 . . ?
C11A C10A H10A 119.7 . . ?
C9B C10B C11B 119.5(3) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B H10B 120.2 . . ?
C11C C10C C9C 119.5(3) . . ?
C11C C10C H10C 120.3 . . ?
C9C C10C H10C 120.2 . . ?
C9D C10D C11D 120.4(4) . . ?
C9D C10D H10D 119.8 . . ?
C11D C10D H10D 119.8 . . ?
C10A C11A C12A 120.3(4) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A H11A 119.8 . . ?
C12B C11B C10B 120.2(3) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C10C C11C C12C 120.2(3) . . ?
C10C C11C H11C 119.9 . . ?
C12C C11C H11C 119.9 . . ?
C10D C11D C12D 119.3(3) . . ?
C10D C11D H11D 120.4 . . ?
C12D C11D H11D 120.4 . . ?
C11A C12A C7A 119.4(4) . . ?
C11A C12A H12A 120.3 . . ?
C7A C12A H12A 120.3 . . ?
C11B C12B C7B 120.9(3) . . ?
C11B C12B H12B 119.6 . . ?
C7B C12B H12B 119.6 . . ?
C11C C12C C7C 121.0(3) . . ?
C11C C12C H12C 119.5 . . ?
C7C C12C H12C 119.5 . . ?
C7D C12D C11D 120.6(3) . . ?
C7D C12D H12D 119.7 . . ?
C11D C12D H12D 119.7 . . ?
C14A C13A C18A 119.4(3) . . ?
C14A C13A C5A 119.9(3) . . ?
C18A C13A C5A 120.6(3) . . ?
C14B C13B C18B 118.9(3) . . ?
C14B C13B C5B 120.6(2) . . ?
C18B C13B C5B 120.5(3) . . ?
C14C C13C C18C 118.7(3) . . ?
C14C C13C C5C 121.0(3) . . ?
C18C C13C C5C 120.3(3) . . ?
C14D C13D C18D 118.9(3) . . ?
C14D C13D C5D 119.1(3) . . ?
C18D C13D C5D 122.0(3) . . ?
C13A C14A C15A 119.8(3) . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A H14A 120.1 . . ?
C15B C14B C13B 120.6(3) . . ?
C15B C14B H14B 119.7 . . ?
C13B C14B H14B 119.7 . . ?
C13C C14C C15C 120.5(3) . . ?
C13C C14C H14C 119.8 . . ?
C15C C14C H14C 119.8 . . ?
C13D C14D C15D 120.9(3) . . ?
C13D C14D H14D 119.6 . . ?
C15D C14D H14D 119.6 . . ?
C16A C15A C14A 120.6(3) . . ?
C16A C15A H15A 119.7 . . ?
C14A C15A H15A 119.7 . . ?
C16B C15B C14B 120.2(3) . . ?
C16B C15B H15B 119.9 . . ?
C14B C15B H15B 119.9 . . ?
C16C C15C C14C 120.1(3) . . ?
C16C C15C H15C 119.9 . . ?
C14C C15C H15C 119.9 . . ?
C14D C15D C16D 119.3(3) . . ?
C14D C15D H15D 120.3 . . ?
C16D C15D H15D 120.3 . . ?
C17A C16A C15A 120.0(3) . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17B C16B C15B 119.3(3) . . ?
C17B C16B H16B 120.3 . . ?
C15B C16B H16B 120.3 . . ?
C17C C16C C15C 119.9(3) . . ?
C17C C16C H16C 120.1 . . ?
C15C C16C H16C 120.1 . . ?
C17D C16D C15D 120.5(3) . . ?
C17D C16D H16D 119.7 . . ?
C15D C16D H16D 119.7 . . ?
C16A C17A C18A 119.7(3) . . ?
C16A C17A H17A 120.2 . . ?
C18A C17A H17A 120.2 . . ?
C18B C17B C16B 120.9(3) . . ?
C18B C17B H17B 119.5 . . ?
C16B C17B H17B 119.5 . . ?
C16C C17C C18C 120.7(3) . . ?
C16C C17C H17C 119.7 . . ?
C18C C17C H17C 119.7 . . ?
C16D C17D C18D 120.0(3) . . ?
C16D C17D H17D 120.0 . . ?
C18D C17D H17D 120.0 . . ?
C17A C18A C13A 120.5(3) . . ?
C17A C18A H18A 119.7 . . ?
C13A C18A H18A 119.7 . . ?
C17B C18B C13B 120.0(3) . . ?
C17B C18B H18B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
C17C C18C C13C 120.1(3) . . ?
C17C C18C H18C 120.0 . . ?
C13C C18C H18C 120.0 . . ?
C13D C18D C17D 120.4(3) . . ?
C13D C18D H18D 119.8 . . ?
C17D C18D H18D 119.8 . . ?
C2A N1A C5A 107.4(2) . . ?
C2A N1A C6A 125.2(3) . . ?
C5A N1A C6A 127.4(2) . . ?
C2B N1B C5B 107.5(2) . . ?
C2B N1B C6B 124.1(2) . . ?
C5B N1B C6B 128.2(2) . . ?
C2C N1C C5C 107.9(2) . . ?
C2C N1C C6C 125.9(2) . . ?
C5C N1C C6C 126.1(2) . . ?
C2D N1D C5D 107.3(2) . . ?
C2D N1D C6D 124.9(2) . . ?
C5D N1D C6D 127.4(2) . . ?
C2A N3A C4A 106.1(2) . . ?
C2A N3A Cu 119.51(19) . . ?
C4A N3A Cu 132.93(19) . . ?
C2B N3B C4B 106.1(2) . . ?
C2B N3B Cu 120.15(19) . . ?
C4B N3B Cu 131.88(18) . . ?
C2C N3C C4C 105.9(2) . . ?
C2C N3C Cu 122.26(19) . . ?
C4C N3C Cu 129.82(19) . . ?
C2D N3D C4D 105.7(2) . . ?
C2D N3D Cu 120.95(19) . . ?
C4D N3D Cu 132.0(2) . . ?
O2 Cl1 O3 109.68(13) . . ?
O2 Cl1 O1 109.72(14) . . ?
O3 Cl1 O1 110.51(14) . . ?
O2 Cl1 O4 108.94(13) . . ?
O3 Cl1 O4 109.25(13) . . ?
O1 Cl1 O4 108.72(13) . . ?
O7 Cl2 O5 108.7(2) . . ?
O7 Cl2 O6 108.32(18) . . ?
O5 Cl2 O6 109.9(2) . . ?
O7 Cl2 O8 111.2(2) . . ?
O5 Cl2 O8 108.78(19) . . ?
O6 Cl2 O8 110.0(2) . . ?
N3A Cu N3B 87.37(9) . . ?
N3A Cu N3D 93.69(9) . . ?
N3B Cu N3D 175.74(10) . . ?
N3A Cu N3C 175.59(10) . . ?
N3B Cu N3C 90.88(9) . . ?
N3D Cu N3C 88.34(9) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.068


_vrf_PLAT430_4                   
;
RESPONSE: The O9 crystallization water molecule has been modelled in two 
adjacent sites O9A and O9B with occupancies 0.25 and 0.75, respectively. 
It was not possible to locate the H-atoms of this disordered water 
molecule from a difference map.
;

_vrf_PLAT041_4                   
;
RESPONSE: The missing (not located by a difference synthesis) H-atoms 
of the O9 crystallization water molecule have been included in the sum 
and moiety formula and the Mr, Dx and F(000) have been modified accordingly. 
These modifications account for the differences detected in the relevant 
data items.
;

_vrf_FORMU01_4                   
;
RESPONSE: See comment above.
;

_vrf_CELLZ01_4                   
;
RESPONSE: See comment above.
;

_vrf_PLAT311_4                   
;
RESPONSE: See comment above.
;

#===END
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1407575'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H56 Cu N8 2+, 2(Cl O4 1-), C2 H3 N, H2 O'
_chemical_formula_sum            'C66 H61 Cl2 Cu N9 O9'
_chemical_formula_weight         1258.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.64037(19)
_cell_length_b                   15.8460(4)
_cell_length_c                   17.0057(3)
_cell_angle_alpha                70.7034(19)
_cell_angle_beta                 86.7179(16)
_cell_angle_gamma                88.1588(16)
_cell_volume                     2955.40(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26055
_cell_measurement_theta_min      3.5920
_cell_measurement_theta_max      30.2688

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1310
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9532
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics, implemented 
in SCALE3 ABSPACK scaling algorithm (CrysAlisPro, Agilent Technologies,
Version 1.171.34.49)
;
_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52029
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         28.50
_reflns_number_total             14900
_reflns_number_gt                11252
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlis RED (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent Technologies, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'

_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)+(0.0528P)²] 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         14900
_refine_ls_number_parameters     798
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.087
_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 0.387014(17) 0.260945(12) 0.737682(12) 0.01216(6) Uani 1 1 d . . .
N1A N 0.09516(11) 0.41211(8) 0.68752(8) 0.0130(3) Uani 1 1 d . . .
N1B N 0.58093(12) 0.42920(9) 0.81094(9) 0.0172(3) Uani 1 1 d . . .
N1C N 0.69714(12) 0.16824(9) 0.67805(8) 0.0145(3) Uani 1 1 d . . .
N1D N 0.16052(12) 0.06492(9) 0.75606(9) 0.0158(3) Uani 1 1 d . . .
N3A N 0.24215(11) 0.32786(8) 0.74455(8) 0.0135(3) Uani 1 1 d . . .
N3B N 0.47951(11) 0.36078(8) 0.74614(8) 0.0139(3) Uani 1 1 d . . .
N3C N 0.53278(12) 0.19218(8) 0.73866(8) 0.0139(3) Uani 1 1 d . . .
N3D N 0.29248(12) 0.16836(8) 0.71873(8) 0.0135(3) Uani 1 1 d . . .
C2A C 0.17271(14) 0.35027(10) 0.68141(10) 0.0145(3) Uani 1 1 d . . .
H2A H 0.1774 0.3260 0.6384 0.017 Uiso 1 1 calc R . .
C2B C 0.54992(14) 0.35045(11) 0.80702(10) 0.0166(3) Uani 1 1 d . . .
H2B H 0.5746 0.2954 0.8425 0.020 Uiso 1 1 calc R . .
C2C C 0.61812(14) 0.22878(10) 0.68410(10) 0.0160(3) Uani 1 1 d . . .
H2C H 0.6223 0.2894 0.6537 0.019 Uiso 1 1 calc R . .
C2D C 0.19944(14) 0.13838(10) 0.76709(10) 0.0159(3) Uani 1 1 d . . .
H2D H 0.1655 0.1650 0.8040 0.019 Uiso 1 1 calc R . .
C4A C 0.20510(14) 0.37776(10) 0.79523(9) 0.0127(3) Uani 1 1 d . . .
C4B C 0.46550(14) 0.45231(10) 0.70814(10) 0.0137(3) Uani 1 1 d . . .
C4C C 0.56013(14) 0.10112(10) 0.77063(9) 0.0128(3) Uani 1 1 d . . .
C4D C 0.31327(14) 0.11083(10) 0.67263(10) 0.0141(3) Uani 1 1 d . . .
C5A C 0.11318(14) 0.43056(10) 0.76021(9) 0.0129(3) Uani 1 1 d . . .
C5B C 0.52870(14) 0.49584(10) 0.74823(10) 0.0149(3) Uani 1 1 d . . .
C5C C 0.66271(14) 0.08585(10) 0.73304(9) 0.0130(3) Uani 1 1 d . . .
C5D C 0.23174(14) 0.04628(10) 0.69572(10) 0.0139(3) Uani 1 1 d . . .
C6A C 0.00329(15) 0.44562(11) 0.62976(11) 0.0185(3) Uani 1 1 d . . .
H6A1 H 0.0189 0.5062 0.5957 0.028 Uiso 1 1 calc R . .
H6A2 H -0.0687 0.4436 0.6607 0.028 Uiso 1 1 calc R . .
H6A3 H -0.0007 0.4091 0.5949 0.028 Uiso 1 1 calc R . .
C6B C 0.66016(18) 0.44259(13) 0.86952(13) 0.0311(5) Uani 1 1 d . . .
H6B1 H 0.6663 0.3885 0.9162 0.047 Uiso 1 1 calc R . .
H6B2 H 0.6315 0.4902 0.8888 0.047 Uiso 1 1 calc R . .
H6B3 H 0.7346 0.4579 0.8420 0.047 Uiso 1 1 calc R . .
C6C C 0.80547(15) 0.18923(11) 0.62861(11) 0.0199(4) Uani 1 1 d . . .
H6C1 H 0.7986 0.1785 0.5767 0.030 Uiso 1 1 calc R . .
H6C2 H 0.8660 0.1520 0.6588 0.030 Uiso 1 1 calc R . .
H6C3 H 0.8232 0.2509 0.6177 0.030 Uiso 1 1 calc R . .
C6D C 0.05439(16) 0.01914(12) 0.79471(13) 0.0288(4) Uani 1 1 d . . .
H6D1 H 0.0728 -0.0355 0.8379 0.043 Uiso 1 1 calc R . .
H6D2 H 0.0124 0.0059 0.7533 0.043 Uiso 1 1 calc R . .
H6D3 H 0.0082 0.0569 0.8183 0.043 Uiso 1 1 calc R . .
C7A C 0.26214(14) 0.36816(11) 0.87265(10) 0.0145(3) Uani 1 1 d . . .
C7B C 0.39673(14) 0.48924(10) 0.63447(10) 0.0157(3) Uani 1 1 d . . .
C7C C 0.48650(14) 0.03947(11) 0.83545(10) 0.0152(3) Uani 1 1 d . . .
C7D C 0.40484(15) 0.12761(12) 0.60630(10) 0.0187(4) Uani 1 1 d . . .
C8A C 0.29596(15) 0.28383(12) 0.92479(11) 0.0212(4) Uani 1 1 d . . .
H8A H 0.2788 0.2332 0.9117 0.025 Uiso 1 1 calc R . .
C8B C 0.40026(15) 0.44822(11) 0.57299(10) 0.0195(4) Uani 1 1 d . . .
H8B H 0.4471 0.3980 0.5788 0.023 Uiso 1 1 calc R . .
C8C C 0.42957(17) 0.06869(13) 0.89624(11) 0.0270(4) Uani 1 1 d . . .
H8C H 0.4393 0.1269 0.8957 0.032 Uiso 1 1 calc R . .
C8D C 0.42198(17) 0.21469(14) 0.55256(11) 0.0295(4) Uani 1 1 d . . .
H8D H 0.3756 0.2612 0.5588 0.035 Uiso 1 1 calc R . .
C9A C 0.35463(17) 0.27470(13) 0.99565(11) 0.0285(4) Uani 1 1 d . . .
H9A H 0.3771 0.2182 1.0297 0.034 Uiso 1 1 calc R . .
C9B C 0.33476(16) 0.48161(13) 0.50360(11) 0.0264(4) Uani 1 1 d . . .
H9B H 0.3367 0.4533 0.4636 0.032 Uiso 1 1 calc R . .
C9C C 0.35847(19) 0.01135(17) 0.95759(13) 0.0428(6) Uani 1 1 d . . .
H9C H 0.3194 0.0320 0.9971 0.051 Uiso 1 1 calc R . .
C9D C 0.5083(2) 0.2321(2) 0.48966(13) 0.0494(7) Uani 1 1 d U . .
H9D H 0.5203 0.2903 0.4543 0.059 Uiso 1 1 calc R . .
C10A C 0.37995(17) 0.34959(15) 1.01607(12) 0.0318(5) Uani 1 1 d . . .
H10A H 0.4203 0.3435 1.0633 0.038 Uiso 1 1 calc R . .
C10B C 0.26686(17) 0.55665(13) 0.49385(12) 0.0300(5) Uani 1 1 d . . .
H10B H 0.2228 0.5790 0.4473 0.036 Uiso 1 1 calc R . .
C10C C 0.34499(18) -0.07571(17) 0.96081(13) 0.0428(6) Uani 1 1 d . . .
H10C H 0.2976 -0.1139 1.0024 0.051 Uiso 1 1 calc R . .
C10D C 0.5759(2) 0.1636(2) 0.47968(14) 0.0568(8) Uani 1 1 d U . .
H10D H 0.6340 0.1757 0.4378 0.068 Uiso 1 1 calc R . .
C11A C 0.34502(16) 0.43323(13) 0.96586(11) 0.0270(4) Uani 1 1 d . . .
H11A H 0.3611 0.4834 0.9799 0.032 Uiso 1 1 calc R . .
C11B C 0.26414(17) 0.59891(12) 0.55324(13) 0.0289(4) Uani 1 1 d . . .
H11B H 0.2194 0.6504 0.5458 0.035 Uiso 1 1 calc R . .
C11C C 0.40227(17) -0.10583(14) 0.90182(12) 0.0327(5) Uani 1 1 d . . .
H11C H 0.3944 -0.1649 0.9043 0.039 Uiso 1 1 calc R . .
C11D C 0.55831(19) 0.0775(2) 0.53095(15) 0.0477(7) Uani 1 1 d U . .
H11D H 0.6038 0.0314 0.5230 0.057 Uiso 1 1 calc R . .
C12A C 0.28609(15) 0.44289(11) 0.89455(10) 0.0192(4) Uani 1 1 d . . .
H12A H 0.2625 0.4994 0.8613 0.023 Uiso 1 1 calc R . .
C12B C 0.32738(15) 0.56524(11) 0.62352(11) 0.0212(4) Uani 1 1 d . . .
H12B H 0.3237 0.5934 0.6637 0.025 Uiso 1 1 calc R . .
C12C C 0.47140(15) -0.04890(11) 0.83893(11) 0.0216(4) Uani 1 1 d . . .
H12C H 0.5081 -0.0696 0.7987 0.026 Uiso 1 1 calc R . .
C12D C 0.47295(16) 0.05832(15) 0.59499(12) 0.0296(4) Uani 1 1 d . . .
H12D H 0.4616 -0.0002 0.6298 0.035 Uiso 1 1 calc R . .
C13A C 0.03889(14) 0.49185(10) 0.78930(10) 0.0137(3) Uani 1 1 d . . .
C13B C 0.54810(14) 0.59164(10) 0.73492(10) 0.0155(3) Uani 1 1 d . . .
C13C C 0.73370(14) 0.00468(10) 0.74556(10) 0.0140(3) Uani 1 1 d . . .
C13D C 0.20501(14) -0.02877(10) 0.66643(10) 0.0147(3) Uani 1 1 d . . .
C14A C -0.00317(14) 0.46640(11) 0.87218(10) 0.0167(3) Uani 1 1 d . . .
H14A H 0.0173 0.4109 0.9092 0.020 Uiso 1 1 calc R . .
C14B C 0.47419(16) 0.63861(11) 0.77300(12) 0.0226(4) Uani 1 1 d . . .
H14B H 0.4113 0.6099 0.8062 0.027 Uiso 1 1 calc R . .
C14C C 0.75985(15) -0.04868(11) 0.82562(10) 0.0177(3) Uani 1 1 d . . .
H14C H 0.7314 -0.0331 0.8713 0.021 Uiso 1 1 calc R . .
C14D C 0.15905(15) -0.01224(11) 0.58874(10) 0.0179(3) Uani 1 1 d . . .
H14D H 0.1516 0.0461 0.5526 0.021 Uiso 1 1 calc R . .
C15A C -0.07529(15) 0.52320(12) 0.89990(11) 0.0206(4) Uani 1 1 d . . .
H15A H -0.1013 0.5062 0.9556 0.025 Uiso 1 1 calc R . .
C15B C 0.49315(16) 0.72792(12) 0.76214(12) 0.0252(4) Uani 1 1 d . . .
H15B H 0.4429 0.7589 0.7876 0.030 Uiso 1 1 calc R . .
C15C C 0.82795(16) -0.12487(11) 0.83791(11) 0.0222(4) Uani 1 1 d . . .
H15C H 0.8438 -0.1608 0.8917 0.027 Uiso 1 1 calc R . .
C15D C 0.12438(15) -0.08360(12) 0.56556(11) 0.0210(4) Uani 1 1 d . . .
H15D H 0.0933 -0.0726 0.5139 0.025 Uiso 1 1 calc R . .
C16A C -0.10862(15) 0.60501(11) 0.84499(11) 0.0209(4) Uani 1 1 d . . .
H16A H -0.1586 0.6424 0.8633 0.025 Uiso 1 1 calc R . .
C16B C 0.58671(16) 0.77042(11) 0.71347(12) 0.0233(4) Uani 1 1 d . . .
H16B H 0.6000 0.8301 0.7064 0.028 Uiso 1 1 calc R . .
C16C C 0.87234(15) -0.14751(11) 0.77020(12) 0.0230(4) Uani 1 1 d . . .
H16C H 0.9192 -0.1980 0.7785 0.028 Uiso 1 1 calc R . .
C16D C 0.13546(15) -0.17017(11) 0.61817(11) 0.0203(4) Uani 1 1 d . . .
H16D H 0.1112 -0.2172 0.6023 0.024 Uiso 1 1 calc R . .
C17A C -0.06701(16) 0.63115(11) 0.76229(11) 0.0215(4) Uani 1 1 d . . .
H17A H -0.0889 0.6863 0.7252 0.026 Uiso 1 1 calc R . .
C17B C 0.66043(16) 0.72471(11) 0.67530(11) 0.0238(4) Uani 1 1 d . . .
H17B H 0.7229 0.7538 0.6419 0.029 Uiso 1 1 calc R . .
C17C C 0.84702(15) -0.09503(11) 0.69018(12) 0.0221(4) Uani 1 1 d . . .
H17C H 0.8765 -0.1105 0.6448 0.027 Uiso 1 1 calc R . .
C17D C 0.18266(15) -0.18719(11) 0.69468(11) 0.0216(4) Uani 1 1 d . . .
H17D H 0.1913 -0.2458 0.7300 0.026 Uiso 1 1 calc R . .
C18A C 0.00659(15) 0.57548(11) 0.73515(10) 0.0182(3) Uani 1 1 d . . .
H18A H 0.0351 0.5939 0.6800 0.022 Uiso 1 1 calc R . .
C18B C 0.64199(15) 0.63504(11) 0.68636(11) 0.0203(4) Uani 1 1 d . . .
H18B H 0.6928 0.6042 0.6611 0.024 Uiso 1 1 calc R . .
C18C C 0.77809(15) -0.01972(11) 0.67756(10) 0.0182(3) Uani 1 1 d . . .
H18C H 0.7609 0.0151 0.6236 0.022 Uiso 1 1 calc R . .
C18D C 0.21722(15) -0.11659(11) 0.71892(11) 0.0190(4) Uani 1 1 d . . .
H18D H 0.2487 -0.1282 0.7706 0.023 Uiso 1 1 calc R . .
Cl1 Cl 0.08402(3) 0.26485(3) 0.50322(2) 0.01638(9) Uani 1 1 d . . .
O1 O 0.07765(12) 0.21265(9) 0.59032(8) 0.0284(3) Uani 1 1 d . . .
O2 O 0.10607(11) 0.20700(9) 0.45406(8) 0.0270(3) Uani 1 1 d . . .
O3 O -0.02378(11) 0.31127(8) 0.48162(8) 0.0247(3) Uani 1 1 d . . .
O4 O 0.17419(11) 0.32893(9) 0.48746(9) 0.0339(3) Uani 1 1 d . . .
Cl2 Cl 0.86232(4) 0.23687(3) 0.83700(3) 0.02885(11) Uani 1 1 d . . .
O5 O 0.83752(14) 0.14962(10) 0.83599(10) 0.0442(4) Uani 1 1 d . . .
O6 O 0.8313(2) 0.30311(12) 0.76002(10) 0.0710(6) Uani 1 1 d . . .
O7 O 0.79555(14) 0.25405(10) 0.90284(9) 0.0407(4) Uani 1 1 d . . .
O8 O 0.98133(15) 0.24179(14) 0.85304(15) 0.0742(7) Uani 1 1 d . . .
N1 N 0.7326(2) 0.33880(13) 0.08264(12) 0.0483(5) Uani 1 1 d . . .
C19 C 0.8166(2) 0.30507(13) 0.07371(12) 0.0303(5) Uani 1 1 d . . .
C20 C 0.92508(18) 0.26118(14) 0.06266(14) 0.0356(5) Uani 1 1 d . . .
H20A H 0.9274 0.2501 0.0104 0.053 Uiso 1 1 calc R . .
H20B H 0.9317 0.2055 0.1073 0.053 Uiso 1 1 calc R . .
H20C H 0.9877 0.2990 0.0630 0.053 Uiso 1 1 calc R . .
O9A O 0.0954(4) 0.0961(3) 0.9872(3) 0.0754(13) Uani 0.45 1 d P . .
O9B O 0.9573(3) -0.0344(3) 1.0049(2) 0.0744(11) Uani 0.55 1 d PU . .


_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 N3D 1.9809(12) . ?
Cu N3A 1.9814(14) . ?
Cu N3C 1.9847(14) . ?
Cu N3B 1.9900(13) . ?
N1A C2A 1.336(2) . ?
N1A C5A 1.3892(19) . ?
N1A C6A 1.459(2) . ?
N1B C2B 1.3335(19) . ?
N1B C5B 1.382(2) . ?
N1B C6B 1.465(2) . ?
N1C C2C 1.332(2) . ?
N1C C5C 1.3869(19) . ?
N1C C6C 1.459(2) . ?
N1D C2D 1.3353(19) . ?
N1D C5D 1.384(2) . ?
N1D C6D 1.461(2) . ?
N3A C2A 1.327(2) . ?
N3A C4A 1.3927(19) . ?
N3B C2B 1.322(2) . ?
N3B C4B 1.3875(19) . ?
N3C C2C 1.327(2) . ?
N3C C4C 1.3967(19) . ?
N3D C2D 1.322(2) . ?
N3D C4D 1.3930(19) . ?
C2A H2A 0.9300 . ?
C2B H2B 0.9300 . ?
C2C H2C 0.9300 . ?
C2D H2D 0.9300 . ?
C4A C5A 1.373(2) . ?
C4A C7A 1.469(2) . ?
C4B C5B 1.372(2) . ?
C4B C7B 1.467(2) . ?
C4C C5C 1.374(2) . ?
C4C C7C 1.462(2) . ?
C4D C5D 1.362(2) . ?
C4D C7D 1.470(2) . ?
C5A C13A 1.466(2) . ?
C5B C13B 1.482(2) . ?
C5C C13C 1.467(2) . ?
C5D C13D 1.481(2) . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
C6C H6C1 0.9600 . ?
C6C H6C2 0.9600 . ?
C6C H6C3 0.9600 . ?
C6D H6D1 0.9600 . ?
C6D H6D2 0.9600 . ?
C6D H6D3 0.9600 . ?
C7A C12A 1.394(2) . ?
C7A C8A 1.396(2) . ?
C7B C12B 1.394(2) . ?
C7B C8B 1.400(2) . ?
C7C C8C 1.393(2) . ?
C7C C12C 1.398(2) . ?
C7D C12D 1.392(3) . ?
C7D C8D 1.394(3) . ?
C8A C9A 1.383(2) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.385(2) . ?
C8B H8B 0.9300 . ?
C8C C9C 1.386(3) . ?
C8C H8C 0.9300 . ?
C8D C9D 1.389(3) . ?
C8D H8D 0.9300 . ?
C9A C10A 1.386(3) . ?
C9A H9A 0.9300 . ?
C9B C10B 1.375(3) . ?
C9B H9B 0.9300 . ?
C9C C10C 1.376(3) . ?
C9C H9C 0.9300 . ?
C9D C10D 1.370(4) . ?
C9D H9D 0.9300 . ?
C10A C11A 1.381(3) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.382(3) . ?
C10B H10B 0.9300 . ?
C10C C11C 1.378(3) . ?
C10C H10C 0.9300 . ?
C10D C11D 1.369(4) . ?
C10D H10D 0.9300 . ?
C11A C12A 1.389(2) . ?
C11A H11A 0.9300 . ?
C11B C12B 1.382(3) . ?
C11B H11B 0.9300 . ?
C11C C12C 1.384(2) . ?
C11C H11C 0.9300 . ?
C11D C12D 1.394(3) . ?
C11D H11D 0.9300 . ?
C12A H12A 0.9300 . ?
C12B H12B 0.9300 . ?
C12C H12C 0.9300 . ?
C12D H12D 0.9300 . ?
C13A C14A 1.395(2) . ?
C13A C18A 1.395(2) . ?
C13B C18B 1.385(2) . ?
C13B C14B 1.388(2) . ?
C13C C14C 1.390(2) . ?
C13C C18C 1.403(2) . ?
C13D C18D 1.391(2) . ?
C13D C14D 1.394(2) . ?
C14A C15A 1.387(2) . ?
C14A H14A 0.9300 . ?
C14B C15B 1.389(2) . ?
C14B H14B 0.9300 . ?
C14C C15C 1.386(2) . ?
C14C H14C 0.9300 . ?
C14D C15D 1.392(2) . ?
C14D H14D 0.9300 . ?
C15A C16A 1.383(2) . ?
C15A H15A 0.9300 . ?
C15B C16B 1.378(3) . ?
C15B H15B 0.9300 . ?
C15C C16C 1.384(3) . ?
C15C H15C 0.9300 . ?
C15D C16D 1.375(2) . ?
C15D H15D 0.9300 . ?
C16A C17A 1.391(2) . ?
C16A H16A 0.9300 . ?
C16B C17B 1.374(3) . ?
C16B H16B 0.9300 . ?
C16C C17C 1.383(3) . ?
C16C H16C 0.9300 . ?
C16D C17D 1.381(2) . ?
C16D H16D 0.9300 . ?
C17A C18A 1.379(2) . ?
C17A H17A 0.9300 . ?
C17B C18B 1.392(2) . ?
C17B H17B 0.9300 . ?
C17C C18C 1.379(2) . ?
C17C H17C 0.9300 . ?
C17D C18D 1.392(2) . ?
C17D H17D 0.9300 . ?
C18A H18A 0.9300 . ?
C18B H18B 0.9300 . ?
C18C H18C 0.9300 . ?
C18D H18D 0.9300 . ?
Cl1 O4 1.4357(13) . ?
Cl1 O1 1.4371(13) . ?
Cl1 O3 1.4372(13) . ?
Cl1 O2 1.4393(12) . ?
Cl2 O7 1.4213(14) . ?
Cl2 O5 1.4274(14) . ?
Cl2 O8 1.4365(19) . ?
Cl2 O6 1.4377(18) . ?
N1 C19 1.126(3) . ?
C19 C20 1.455(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O9A O9B 1.137(5) 2_657 ?
O9B O9A 1.137(5) 2_657 ?
O9B O9B 1.462(7) 2_757 ?

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
N3D Cu N3A 87.68(5) . . ?
N3D Cu N3C 93.50(5) . . ?
N3A Cu N3C 176.31(5) . . ?
N3D Cu N3B 174.81(5) . . ?
N3A Cu N3B 90.95(5) . . ?
N3C Cu N3B 88.17(5) . . ?
C2A N1A C5A 107.93(13) . . ?
C2A N1A C6A 123.60(13) . . ?
C5A N1A C6A 128.25(13) . . ?
C2B N1B C5B 108.15(13) . . ?
C2B N1B C6B 125.82(15) . . ?
C5B N1B C6B 125.99(14) . . ?
C2C N1C C5C 107.67(13) . . ?
C2C N1C C6C 124.53(14) . . ?
C5C N1C C6C 127.47(14) . . ?
C2D N1D C5D 107.80(13) . . ?
C2D N1D C6D 125.25(14) . . ?
C5D N1D C6D 126.64(13) . . ?
C2A N3A C4A 106.15(13) . . ?
C2A N3A Cu 119.71(11) . . ?
C4A N3A Cu 132.24(11) . . ?
C2B N3B C4B 106.14(13) . . ?
C2B N3B Cu 122.48(11) . . ?
C4B N3B Cu 129.54(11) . . ?
C2C N3C C4C 105.80(13) . . ?
C2C N3C Cu 119.16(11) . . ?
C4C N3C Cu 132.74(11) . . ?
C2D N3D C4D 106.08(13) . . ?
C2D N3D Cu 120.05(10) . . ?
C4D N3D Cu 132.57(11) . . ?
N3A C2A N1A 111.35(13) . . ?
N3A C2A H2A 124.3 . . ?
N1A C2A H2A 124.3 . . ?
N3B C2B N1B 111.27(14) . . ?
N3B C2B H2B 124.4 . . ?
N1B C2B H2B 124.4 . . ?
N3C C2C N1C 111.89(14) . . ?
N3C C2C H2C 124.1 . . ?
N1C C2C H2C 124.1 . . ?
N3D C2D N1D 111.26(14) . . ?
N3D C2D H2D 124.4 . . ?
N1D C2D H2D 124.4 . . ?
C5A C4A N3A 108.78(13) . . ?
C5A C4A C7A 130.41(14) . . ?
N3A C4A C7A 120.81(14) . . ?
C5B C4B N3B 108.89(14) . . ?
C5B C4B C7B 129.51(15) . . ?
N3B C4B C7B 121.53(13) . . ?
C5C C4C N3C 108.55(13) . . ?
C5C C4C C7C 130.21(14) . . ?
N3C C4C C7C 121.20(14) . . ?
C5D C4D N3D 108.74(14) . . ?
C5D C4D C7D 129.30(14) . . ?
N3D C4D C7D 121.76(14) . . ?
C4A C5A N1A 105.79(13) . . ?
C4A C5A C13A 131.39(14) . . ?
N1A C5A C13A 122.75(14) . . ?
C4B C5B N1B 105.54(13) . . ?
C4B C5B C13B 133.11(15) . . ?
N1B C5B C13B 121.34(14) . . ?
C4C C5C N1C 106.08(13) . . ?
C4C C5C C13C 131.82(14) . . ?
N1C C5C C13C 122.02(14) . . ?
C4D C5D N1D 106.10(13) . . ?
C4D C5D C13D 133.83(15) . . ?
N1D C5D C13D 119.94(14) . . ?
N1A C6A H6A1 109.5 . . ?
N1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
N1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N1B C6B H6B1 109.5 . . ?
N1B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
N1B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
N1C C6C H6C1 109.5 . . ?
N1C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
N1C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
N1D C6D H6D1 109.5 . . ?
N1D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
N1D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
C12A C7A C8A 118.69(15) . . ?
C12A C7A C4A 120.87(15) . . ?
C8A C7A C4A 120.42(14) . . ?
C12B C7B C8B 118.50(16) . . ?
C12B C7B C4B 121.54(15) . . ?
C8B C7B C4B 119.96(15) . . ?
C8C C7C C12C 118.37(16) . . ?
C8C C7C C4C 119.59(15) . . ?
C12C C7C C4C 122.05(15) . . ?
C12D C7D C8D 119.42(17) . . ?
C12D C7D C4D 121.48(16) . . ?
C8D C7D C4D 119.08(16) . . ?
C9A C8A C7A 120.72(16) . . ?
C9A C8A H8A 119.6 . . ?
C7A C8A H8A 119.6 . . ?
C9B C8B C7B 120.65(17) . . ?
C9B C8B H8B 119.7 . . ?
C7B C8B H8B 119.7 . . ?
C9C C8C C7C 120.29(19) . . ?
C9C C8C H8C 119.9 . . ?
C7C C8C H8C 119.9 . . ?
C9D C8D C7D 120.0(2) . . ?
C9D C8D H8D 120.0 . . ?
C7D C8D H8D 120.0 . . ?
C8A C9A C10A 120.14(18) . . ?
C8A C9A H9A 119.9 . . ?
C10A C9A H9A 119.9 . . ?
C10B C9B C8B 120.02(17) . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10C C9C C8C 120.8(2) . . ?
C10C C9C H9C 119.6 . . ?
C8C C9C H9C 119.6 . . ?
C10D C9D C8D 120.1(2) . . ?
C10D C9D H9D 119.9 . . ?
C8D C9D H9D 119.9 . . ?
C11A C10A C9A 119.68(17) . . ?
C11A C10A H10A 120.2 . . ?
C9A C10A H10A 120.2 . . ?
C9B C10B C11B 120.00(17) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9C C10C C11C 119.43(19) . . ?
C9C C10C H10C 120.3 . . ?
C11C C10C H10C 120.3 . . ?
C11D C10D C9D 120.4(2) . . ?
C11D C10D H10D 119.8 . . ?
C9D C10D H10D 119.8 . . ?
C10A C11A C12A 120.48(17) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A H11A 119.8 . . ?
C12B C11B C10B 120.51(18) . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
C10C C11C C12C 120.5(2) . . ?
C10C C11C H11C 119.7 . . ?
C12C C11C H11C 119.7 . . ?
C10D C11D C12D 120.6(2) . . ?
C10D C11D H11D 119.7 . . ?
C12D C11D H11D 119.7 . . ?
C11A C12A C7A 120.26(17) . . ?
C11A C12A H12A 119.9 . . ?
C7A C12A H12A 119.9 . . ?
C11B C12B C7B 120.29(17) . . ?
C11B C12B H12B 119.9 . . ?
C7B C12B H12B 119.9 . . ?
C11C C12C C7C 120.54(18) . . ?
C11C C12C H12C 119.7 . . ?
C7C C12C H12C 119.7 . . ?
C11D C12D C7D 119.4(2) . . ?
C11D C12D H12D 120.3 . . ?
C7D C12D H12D 120.3 . . ?
C14A C13A C18A 118.49(15) . . ?
C14A C13A C5A 120.16(14) . . ?
C18A C13A C5A 121.33(14) . . ?
C18B C13B C14B 118.96(15) . . ?
C18B C13B C5B 120.61(15) . . ?
C14B C13B C5B 120.41(15) . . ?
C14C C13C C18C 118.78(15) . . ?
C14C C13C C5C 120.14(14) . . ?
C18C C13C C5C 121.07(15) . . ?
C18D C13D C14D 119.27(14) . . ?
C18D C13D C5D 120.10(14) . . ?
C14D C13D C5D 120.44(14) . . ?
C15A C14A C13A 120.59(15) . . ?
C15A C14A H14A 119.7 . . ?
C13A C14A H14A 119.7 . . ?
C13B C14B C15B 120.71(17) . . ?
C13B C14B H14B 119.6 . . ?
C15B C14B H14B 119.6 . . ?
C15C C14C C13C 120.50(15) . . ?
C15C C14C H14C 119.8 . . ?
C13C C14C H14C 119.8 . . ?
C15D C14D C13D 119.60(16) . . ?
C15D C14D H14D 120.2 . . ?
C13D C14D H14D 120.2 . . ?
C16A C15A C14A 120.20(16) . . ?
C16A C15A H15A 119.9 . . ?
C14A C15A H15A 119.9 . . ?
C16B C15B C14B 119.78(17) . . ?
C16B C15B H15B 120.1 . . ?
C14B C15B H15B 120.1 . . ?
C16C C15C C14C 120.09(17) . . ?
C16C C15C H15C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C16D C15D C14D 120.81(16) . . ?
C16D C15D H15D 119.6 . . ?
C14D C15D H15D 119.6 . . ?
C15A C16A C17A 119.69(16) . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A H16A 120.2 . . ?
C17B C16B C15B 120.08(16) . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17C C16C C15C 120.03(16) . . ?
C17C C16C H16C 120.0 . . ?
C15C C16C H16C 120.0 . . ?
C15D C16D C17D 119.94(15) . . ?
C15D C16D H16D 120.0 . . ?
C17D C16D H16D 120.0 . . ?
C18A C17A C16A 120.10(16) . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C16B C17B C18B 120.31(17) . . ?
C16B C17B H17B 119.8 . . ?
C18B C17B H17B 119.8 . . ?
C18C C17C C16C 120.18(16) . . ?
C18C C17C H17C 119.9 . . ?
C16C C17C H17C 119.9 . . ?
C16D C17D C18D 119.94(16) . . ?
C16D C17D H17D 120.0 . . ?
C18D C17D H17D 120.0 . . ?
C17A C18A C13A 120.90(16) . . ?
C17A C18A H18A 119.5 . . ?
C13A C18A H18A 119.5 . . ?
C13B C18B C17B 120.16(16) . . ?
C13B C18B H18B 119.9 . . ?
C17B C18B H18B 119.9 . . ?
C17C C18C C13C 120.42(16) . . ?
C17C C18C H18C 119.8 . . ?
C13C C18C H18C 119.8 . . ?
C13D C18D C17D 120.43(16) . . ?
C13D C18D H18D 119.8 . . ?
C17D C18D H18D 119.8 . . ?
O4 Cl1 O1 109.37(8) . . ?
O4 Cl1 O3 109.21(8) . . ?
O1 Cl1 O3 108.99(8) . . ?
O4 Cl1 O2 110.20(8) . . ?
O1 Cl1 O2 109.74(8) . . ?
O3 Cl1 O2 109.30(8) . . ?
O7 Cl2 O5 109.28(10) . . ?
O7 Cl2 O8 107.38(11) . . ?
O5 Cl2 O8 110.13(11) . . ?
O7 Cl2 O6 107.77(11) . . ?
O5 Cl2 O6 110.07(11) . . ?
O8 Cl2 O6 112.12(13) . . ?
N1 C19 C20 179.7(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9A O9B O9B 169.9(6) 2_657 2_757 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.059


_vrf_PLAT220_5                   
;
RESPONSE:  All atomic species have been correctly identified. 
This alert is due to a disordered phenyl ring (C7D to C12D) of 
the ligand.  
;

_vrf_PLAT041_5                   
;
RESPONSE:  The missing (not located by a difference synthesis) H-atoms 
of the disordered crystallization water molecules (O9A and O9B) have 
been included in the sum and moiety formula and the Mr, Dx and F(000) 
have been modified accordingly. These modifications account for the 
differences detected in the relevant data items.
;

_vrf_PLAT068_5                   
;
RESPONSE:  See comment above.
;

_vrf_PLAT311_5                   
;
RESPONSE: It was not possible to locate the H-atoms of the disordered 
lattice water molecule O9 (O9A:45%, O9B:55%) from a difference map.
;

_vrf_CELLZ01_5                   
;
RESPONSE:  See comment above.
;

#===END
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1407576'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C64 H56 Cu N8 2+, 2(Cl O4 1-), C3 H6 O, 1.6(H2 O)'
_chemical_formula_sum            'C67 H65.20 Cl2 Cu N8 O10.60'
_chemical_formula_weight         1286.51

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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'

_cell_length_a                   24.1698(3)
_cell_length_b                   11.6310(2)
_cell_length_c                   21.9833(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6179.92(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27534
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      30.15

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale violet'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2684
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8907
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics, implemented 
in SCALE3 ABSPACK scaling algorithm (CrysAlisPro, Agilent Technologies,
Version 1.171.34.49)
;
_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51538
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         28.50
_reflns_number_total             15593
_reflns_number_gt                12811
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlis RED (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent Technologies, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'

_refine_special_details          Twin

_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)+(0.0712P)²] 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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881, 7587 Friedel pairs'
_refine_ls_abs_structure_Flack   0.551(8)
_refine_ls_number_reflns         15593
_refine_ls_number_parameters     854
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      1.051
_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 0.254669(9) 0.50575(2) 0.124023(16) 0.01518(6) Uani 1 1 d . . .
N1A N 0.15079(8) 0.49803(17) -0.02187(9) 0.0211(4) Uani 1 1 d . . .
N1B N 0.15421(8) 0.37440(17) 0.25243(9) 0.0191(4) Uani 1 1 d . . .
N1C N 0.36134(8) 0.48928(18) -0.01922(9) 0.0212(4) Uani 1 1 d . . .
N1D N 0.35670(8) 0.64818(17) 0.24808(9) 0.0204(4) Uani 1 1 d . . .
N3A N 0.20115(8) 0.46321(17) 0.05928(9) 0.0176(4) Uani 1 1 d . . .
N3B N 0.19782(8) 0.48696(17) 0.18831(9) 0.0173(4) Uani 1 1 d . . .
N3C N 0.30810(8) 0.53779(17) 0.05748(9) 0.0184(4) Uani 1 1 d . . .
N3D N 0.31272(8) 0.53260(18) 0.18613(9) 0.0188(4) Uani 1 1 d . . .
C2A C 0.19108(9) 0.5362(2) 0.01401(11) 0.0210(5) Uani 1 1 d . . .
H2A H 0.2098 0.6051 0.0082 0.025 Uiso 1 1 calc R . .
C2B C 0.20333(9) 0.40366(19) 0.22884(10) 0.0190(4) Uani 1 1 d . . .
H2B H 0.2368 0.3699 0.2395 0.023 Uiso 1 1 calc R . .
C2C C 0.31879(9) 0.4586(2) 0.01570(10) 0.0191(4) Uani 1 1 d . . .
H2C H 0.2991 0.3904 0.0113 0.023 Uiso 1 1 calc R . .
C2D C 0.30800(9) 0.6201(2) 0.22485(11) 0.0213(5) Uani 1 1 d . . .
H2D H 0.2749 0.6566 0.2343 0.026 Uiso 1 1 calc R . .
C4A C 0.16451(9) 0.37269(19) 0.05180(10) 0.0183(4) Uani 1 1 d . . .
C4B C 0.14179(9) 0.51300(18) 0.18586(10) 0.0169(4) Uani 1 1 d . . .
C4C C 0.34636(9) 0.62489(19) 0.04873(10) 0.0188(4) Uani 1 1 d . . .
C4D C 0.36847(9) 0.50344(18) 0.18499(10) 0.0177(4) Uani 1 1 d . . .
C5A C 0.13292(9) 0.3926(2) 0.00102(11) 0.0209(5) Uani 1 1 d . . .
C5B C 0.11423(9) 0.44381(19) 0.22578(10) 0.0178(4) Uani 1 1 d . . .
C5C C 0.37932(9) 0.5954(2) 0.00054(10) 0.0220(5) Uani 1 1 d . . .
C5D C 0.39619(9) 0.57486(19) 0.22400(10) 0.0188(4) Uani 1 1 d . . .
C6A C 0.13319(11) 0.5536(3) -0.07811(12) 0.0331(6) Uani 1 1 d . . .
H6A1 H 0.0975 0.5880 -0.0722 0.050 Uiso 1 1 calc R . .
H6A2 H 0.1310 0.4974 -0.1100 0.050 Uiso 1 1 calc R . .
H6A3 H 0.1595 0.6119 -0.0891 0.050 Uiso 1 1 calc R . .
C6B C 0.14554(10) 0.2863(2) 0.29864(11) 0.0275(5) Uani 1 1 d . . .
H6B1 H 0.1553 0.2124 0.2823 0.041 Uiso 1 1 calc R . .
H6B2 H 0.1074 0.2858 0.3106 0.041 Uiso 1 1 calc R . .
H6B3 H 0.1683 0.3026 0.3334 0.041 Uiso 1 1 calc R . .
C6C C 0.38254(11) 0.4196(2) -0.06966(12) 0.0309(6) Uani 1 1 d . . .
H6C1 H 0.4123 0.3719 -0.0554 0.046 Uiso 1 1 calc R . .
H6C2 H 0.3959 0.4692 -0.1013 0.046 Uiso 1 1 calc R . .
H6C3 H 0.3534 0.3720 -0.0853 0.046 Uiso 1 1 calc R . .
C6D C 0.36569(10) 0.7397(2) 0.29326(12) 0.0256(5) Uani 1 1 d . . .
H6D1 H 0.3652 0.8132 0.2733 0.038 Uiso 1 1 calc R . .
H6D2 H 0.4009 0.7287 0.3127 0.038 Uiso 1 1 calc R . .
H6D3 H 0.3369 0.7371 0.3233 0.038 Uiso 1 1 calc R . .
C7A C 0.16426(9) 0.27256(18) 0.09243(10) 0.0184(4) Uani 1 1 d . . .
C7B C 0.12099(9) 0.60454(19) 0.14533(10) 0.0178(4) Uani 1 1 d . . .
C7C C 0.34648(9) 0.7296(2) 0.08546(10) 0.0199(5) Uani 1 1 d . . .
C7D C 0.38994(9) 0.4103(2) 0.14658(11) 0.0203(5) Uani 1 1 d . . .
C8A C 0.21376(9) 0.23032(19) 0.11649(12) 0.0244(5) Uani 1 1 d . . .
H8A H 0.2470 0.2658 0.1064 0.029 Uiso 1 1 calc R . .
C8B C 0.15088(10) 0.7066(2) 0.13967(11) 0.0227(5) Uani 1 1 d . . .
H8B H 0.1825 0.7180 0.1631 0.027 Uiso 1 1 calc R . .
C8C C 0.29626(10) 0.7804(2) 0.10206(12) 0.0285(6) Uani 1 1 d . . .
H8C H 0.2631 0.7489 0.0886 0.034 Uiso 1 1 calc R . .
C8D C 0.36077(10) 0.3072(2) 0.14144(11) 0.0254(5) Uani 1 1 d . . .
H8D H 0.3288 0.2965 0.1643 0.030 Uiso 1 1 calc R . .
C9A C 0.21398(12) 0.1367(2) 0.15503(13) 0.0317(6) Uani 1 1 d . . .
H9A H 0.2472 0.1101 0.1711 0.038 Uiso 1 1 calc R . .
C9B C 0.13387(11) 0.7909(2) 0.09952(12) 0.0292(6) Uani 1 1 d . . .
H9B H 0.1543 0.8583 0.0957 0.035 Uiso 1 1 calc R . .
C9C C 0.29577(12) 0.8780(2) 0.13864(13) 0.0343(7) Uani 1 1 d . . .
H9C H 0.2622 0.9101 0.1505 0.041 Uiso 1 1 calc R . .
C9D C 0.37871(12) 0.2202(2) 0.10282(13) 0.0343(6) Uani 1 1 d . . .
H9D H 0.3587 0.1522 0.0994 0.041 Uiso 1 1 calc R . .
C10A C 0.16510(12) 0.0825(2) 0.16979(12) 0.0296(6) Uani 1 1 d . . .
H10A H 0.1653 0.0196 0.1959 0.035 Uiso 1 1 calc R . .
C10B C 0.08672(12) 0.7756(2) 0.06498(13) 0.0345(6) Uani 1 1 d . . .
H10B H 0.0756 0.8319 0.0376 0.041 Uiso 1 1 calc R . .
C10C C 0.34483(12) 0.9275(2) 0.15735(13) 0.0317(6) Uani 1 1 d . . .
H10C H 0.3444 0.9932 0.1815 0.038 Uiso 1 1 calc R . .
C10D C 0.42704(13) 0.2361(3) 0.06919(13) 0.0382(7) Uani 1 1 d . . .
H10D H 0.4391 0.1789 0.0428 0.046 Uiso 1 1 calc R . .
C11A C 0.11600(11) 0.1217(2) 0.14570(12) 0.0281(5) Uani 1 1 d . . .
H11A H 0.0831 0.0840 0.1550 0.034 Uiso 1 1 calc R . .
C11B C 0.05582(10) 0.6743(2) 0.07164(12) 0.0314(6) Uani 1 1 d . . .
H11B H 0.0237 0.6642 0.0490 0.038 Uiso 1 1 calc R . .
C11C C 0.39444(11) 0.8791(2) 0.14015(12) 0.0289(6) Uani 1 1 d . . .
H11C H 0.4274 0.9132 0.1523 0.035 Uiso 1 1 calc R . .
C11D C 0.45718(11) 0.3370(2) 0.07507(12) 0.0325(6) Uani 1 1 d . . .
H11D H 0.4899 0.3465 0.0534 0.039 Uiso 1 1 calc R . .
C12A C 0.11501(10) 0.2169(2) 0.10783(10) 0.0222(5) Uani 1 1 d . . .
H12A H 0.0815 0.2437 0.0926 0.027 Uiso 1 1 calc R . .
C12B C 0.07260(9) 0.5899(2) 0.11116(10) 0.0226(5) Uani 1 1 d . . .
H12B H 0.0518 0.5231 0.1153 0.027 Uiso 1 1 calc R . .
C12C C 0.39579(10) 0.7801(2) 0.10497(11) 0.0231(5) Uani 1 1 d . . .
H12C H 0.4295 0.7474 0.0944 0.028 Uiso 1 1 calc R . .
C12D C 0.43875(9) 0.4236(2) 0.11308(11) 0.0240(5) Uani 1 1 d . . .
H12D H 0.4590 0.4913 0.1164 0.029 Uiso 1 1 calc R . .
C13A C 0.09129(10) 0.3214(3) -0.03078(11) 0.0277(6) Uani 1 1 d . . .
C13B C 0.05477(9) 0.43767(18) 0.24194(10) 0.0167(4) Uani 1 1 d . . .
C13C C 0.42269(10) 0.6619(3) -0.03136(11) 0.0300(6) Uani 1 1 d . . .
C13D C 0.45488(9) 0.57419(19) 0.24217(10) 0.0177(4) Uani 1 1 d . . .
C14A C 0.10485(12) 0.2079(3) -0.04521(12) 0.0379(7) Uani 1 1 d . . .
H14A H 0.1386 0.1767 -0.0332 0.045 Uiso 1 1 calc R . .
C14B C 0.03034(10) 0.5266(2) 0.27439(12) 0.0244(5) Uani 1 1 d . . .
H14B H 0.0516 0.5886 0.2873 0.029 Uiso 1 1 calc R . .
C14C C 0.41103(12) 0.7753(3) -0.04823(12) 0.0408(8) Uani 1 1 d . . .
H14C H 0.3772 0.8084 -0.0382 0.049 Uiso 1 1 calc R . .
C14D C 0.47633(10) 0.4781(2) 0.27222(11) 0.0219(5) Uani 1 1 d . . .
H14D H 0.4532 0.4173 0.2825 0.026 Uiso 1 1 calc R . .
C15A C 0.06687(16) 0.1421(3) -0.07793(14) 0.0550(10) Uani 1 1 d . . .
H15A H 0.0756 0.0668 -0.0884 0.066 Uiso 1 1 calc R . .
C15B C -0.02586(10) 0.5233(2) 0.28760(13) 0.0303(6) Uani 1 1 d . . .
H15B H -0.0419 0.5837 0.3090 0.036 Uiso 1 1 calc R . .
C15C C 0.45043(17) 0.8385(4) -0.08019(14) 0.0635(13) Uani 1 1 d . . .
H15C H 0.4432 0.9141 -0.0914 0.076 Uiso 1 1 calc R . .
C15D C 0.53221(10) 0.4736(2) 0.28670(12) 0.0254(5) Uani 1 1 d . . .
H15D H 0.5463 0.4094 0.3067 0.030 Uiso 1 1 calc R . .
C16A C 0.01719(15) 0.1872(4) -0.09477(14) 0.0611(12) Uani 1 1 d . . .
H16A H -0.0075 0.1426 -0.1170 0.073 Uiso 1 1 calc R . .
C16B C -0.05833(10) 0.4320(2) 0.26945(11) 0.0246(5) Uani 1 1 d . . .
H16B H -0.0960 0.4309 0.2782 0.029 Uiso 1 1 calc R . .
C16C C 0.50051(17) 0.7879(5) -0.09513(14) 0.0704(14) Uani 1 1 d U . .
H16C H 0.5265 0.8296 -0.1172 0.084 Uiso 1 1 calc R . .
C16D C 0.56722(10) 0.5632(2) 0.27183(11) 0.0250(5) Uani 1 1 d . . .
H16D H 0.6046 0.5593 0.2816 0.030 Uiso 1 1 calc R . .
C17A C 0.00325(13) 0.2961(4) -0.07956(14) 0.0536(10) Uani 1 1 d . . .
H17A H -0.0310 0.3253 -0.0912 0.064 Uiso 1 1 calc R . .
C17B C -0.03404(10) 0.3418(2) 0.23799(12) 0.0263(5) Uani 1 1 d . . .
H17B H -0.0554 0.2793 0.2259 0.032 Uiso 1 1 calc R . .
C17C C 0.51226(14) 0.6780(4) -0.07786(15) 0.0611(11) Uani 1 1 d U . .
H17C H 0.5462 0.6455 -0.0881 0.073 Uiso 1 1 calc R . .
C17D C 0.54616(10) 0.6589(2) 0.24227(12) 0.0270(5) Uani 1 1 d . . .
H17D H 0.5696 0.7193 0.2319 0.032 Uiso 1 1 calc R . .
C18A C 0.04000(11) 0.3656(3) -0.04629(13) 0.0413(7) Uani 1 1 d . . .
H18A H 0.0301 0.4398 -0.0349 0.050 Uiso 1 1 calc R . .
C18B C 0.02233(10) 0.3447(2) 0.22436(11) 0.0247(5) Uani 1 1 d . . .
H18B H 0.0384 0.2839 0.2033 0.030 Uiso 1 1 calc R . .
C18C C 0.47404(12) 0.6147(3) -0.04531(13) 0.0449(8) Uani 1 1 d . . .
H18C H 0.4826 0.5405 -0.0327 0.054 Uiso 1 1 calc R . .
C18D C 0.49021(10) 0.6650(2) 0.22802(12) 0.0244(5) Uani 1 1 d . . .
H18D H 0.4763 0.7302 0.2089 0.029 Uiso 1 1 calc R . .
Cl1 Cl 0.25912(3) 0.44069(6) 0.81822(4) 0.03674(16) Uani 1 1 d . . .
O1 O 0.21008(9) 0.4925(2) 0.79226(12) 0.0508(6) Uani 1 1 d . . .
O2 O 0.28181(10) 0.3583(2) 0.77647(11) 0.0548(6) Uani 1 1 d . . .
O3 O 0.29982(9) 0.52862(19) 0.82859(12) 0.0476(6) Uani 1 1 d . . .
O4 O 0.24558(9) 0.38604(19) 0.87424(11) 0.0469(6) Uani 1 1 d . . .
O9 O 0.12805(18) 0.5892(4) 0.4317(2) 0.1395(17) Uani 1 1 d . . .
C19 C 0.1747(2) 0.5926(5) 0.4165(3) 0.0935(17) Uani 1 1 d . . .
C20 C 0.1913(2) 0.6076(4) 0.3540(2) 0.0766(13) Uani 1 1 d . . .
H20A H 0.1595 0.5998 0.3280 0.115 Uiso 1 1 calc R . .
H20B H 0.2182 0.5503 0.3435 0.115 Uiso 1 1 calc R . .
H20C H 0.2070 0.6827 0.3488 0.115 Uiso 1 1 calc R . .
C21 C 0.2228(3) 0.6128(8) 0.4626(3) 0.155(3) Uani 1 1 d U . .
H21A H 0.2124 0.6718 0.4909 0.232 Uiso 1 1 calc R . .
H21B H 0.2554 0.6363 0.4409 0.232 Uiso 1 1 calc R . .
H21C H 0.2302 0.5429 0.4842 0.232 Uiso 1 1 calc R . .
O10 O 0.22747(10) 0.1842(2) 0.43225(13) 0.0625(7) Uani 1 1 d . . .
O11 O 0.19640(19) 0.7186(4) 0.7622(2) 0.0737(14) Uani 0.60 1 d P . .
Cl2A Cl 0.32359(10) 0.4053(2) 0.38699(13) 0.0478(6) Uani 0.40 1 d PDU A 1
O5A O 0.3323(3) 0.5185(6) 0.3659(4) 0.070(2) Uani 0.40 1 d PDU A 1
O6A O 0.2667(2) 0.3760(5) 0.3716(3) 0.0459(14) Uani 0.40 1 d PDU A 1
O7A O 0.3597(3) 0.3206(6) 0.3645(4) 0.0684(19) Uani 0.40 1 d PDU A 1
O8A O 0.3373(4) 0.4079(9) 0.4492(3) 0.098(3) Uani 0.40 1 d PDU A 1
Cl2B Cl 0.33112(6) 0.36983(16) 0.35443(10) 0.0510(4) Uani 0.60 1 d PDU B 2
O5B O 0.3395(2) 0.4884(5) 0.3424(3) 0.0656(16) Uani 0.60 1 d PDU B 2
O6B O 0.2761(3) 0.3382(6) 0.3413(3) 0.098(2) Uani 0.60 1 d PDU B 2
O7B O 0.3707(3) 0.3078(6) 0.3249(3) 0.108(2) Uani 0.60 1 d PDU B 2
O8B O 0.3360(3) 0.3466(5) 0.4193(3) 0.0930(18) Uani 0.60 1 d PDU B 2


_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 N3D 1.982(2) . ?
Cu N3B 1.983(2) . ?
Cu N3A 1.986(2) . ?
Cu N3C 1.987(2) . ?
N1A C2A 1.329(3) . ?
N1A C5A 1.394(3) . ?
N1A C6A 1.458(3) . ?
N1B C2B 1.340(3) . ?
N1B C5B 1.389(3) . ?
N1B C6B 1.458(3) . ?
N1C C2C 1.332(3) . ?
N1C C5C 1.379(3) . ?
N1C C6C 1.466(3) . ?
N1D C2D 1.324(3) . ?
N1D C5D 1.385(3) . ?
N1D C6D 1.472(3) . ?
N3A C2A 1.331(3) . ?
N3A C4A 1.386(3) . ?
N3B C2B 1.323(3) . ?
N3B C4B 1.389(3) . ?
N3C C2C 1.326(3) . ?
N3C C4C 1.385(3) . ?
N3D C2D 1.331(3) . ?
N3D C4D 1.390(3) . ?
C2A H2A 0.9300 . ?
C2B H2B 0.9300 . ?
C2C H2C 0.9300 . ?
C2D H2D 0.9300 . ?
C4A C5A 1.372(3) . ?
C4A C7A 1.468(3) . ?
C4B C5B 1.364(3) . ?
C4B C7B 1.476(3) . ?
C4C C5C 1.369(3) . ?
C4C C7C 1.461(3) . ?
C4D C5D 1.369(3) . ?
C4D C7D 1.468(3) . ?
C5A C13A 1.479(3) . ?
C5B C13B 1.482(3) . ?
C5C C13C 1.480(3) . ?
C5D C13D 1.474(3) . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
C6C H6C1 0.9600 . ?
C6C H6C2 0.9600 . ?
C6C H6C3 0.9600 . ?
C6D H6D1 0.9600 . ?
C6D H6D2 0.9600 . ?
C6D H6D3 0.9600 . ?
C7A C12A 1.397(3) . ?
C7A C8A 1.397(3) . ?
C7B C8B 1.395(3) . ?
C7B C12B 1.400(3) . ?
C7C C12C 1.396(3) . ?
C7C C8C 1.399(3) . ?
C7D C8D 1.396(3) . ?
C7D C12D 1.399(3) . ?
C8A C9A 1.380(3) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.381(3) . ?
C8B H8B 0.9300 . ?
C8C C9C 1.391(4) . ?
C8C H8C 0.9300 . ?
C8D C9D 1.390(4) . ?
C8D H8D 0.9300 . ?
C9A C10A 1.378(4) . ?
C9A H9A 0.9300 . ?
C9B C10B 1.381(4) . ?
C9B H9B 0.9300 . ?
C9C C10C 1.381(4) . ?
C9C H9C 0.9300 . ?
C9D C10D 1.395(4) . ?
C9D H9D 0.9300 . ?
C10A C11A 1.378(4) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.403(4) . ?
C10B H10B 0.9300 . ?
C10C C11C 1.377(4) . ?
C10C H10C 0.9300 . ?
C10D C11D 1.388(4) . ?
C10D H10D 0.9300 . ?
C11A C12A 1.385(3) . ?
C11A H11A 0.9300 . ?
C11B C12B 1.372(3) . ?
C11B H11B 0.9300 . ?
C11C C12C 1.387(4) . ?
C11C H11C 0.9300 . ?
C11D C12D 1.382(3) . ?
C11D H11D 0.9300 . ?
C12A H12A 0.9300 . ?
C12B H12B 0.9300 . ?
C12C H12C 0.9300 . ?
C12D H12D 0.9300 . ?
C13A C18A 1.385(4) . ?
C13A C14A 1.397(4) . ?
C13B C14B 1.388(3) . ?
C13B C18B 1.390(3) . ?
C13C C18C 1.391(4) . ?
C13C C14C 1.399(4) . ?
C13D C18D 1.394(3) . ?
C13D C14D 1.398(3) . ?
C14A C15A 1.394(4) . ?
C14A H14A 0.9300 . ?
C14B C15B 1.390(3) . ?
C14B H14B 0.9300 . ?
C14C C15C 1.393(4) . ?
C14C H14C 0.9300 . ?
C14D C15D 1.389(3) . ?
C14D H14D 0.9300 . ?
C15A C16A 1.362(6) . ?
C15A H15A 0.9300 . ?
C15B C16B 1.380(4) . ?
C15B H15B 0.9300 . ?
C15C C16C 1.385(6) . ?
C15C H15C 0.9300 . ?
C15D C16D 1.382(4) . ?
C15D H15D 0.9300 . ?
C16A C17A 1.352(6) . ?
C16A H16A 0.9300 . ?
C16B C17B 1.387(3) . ?
C16B H16B 0.9300 . ?
C16C C17C 1.364(7) . ?
C16C H16C 0.9300 . ?
C16D C17D 1.386(4) . ?
C16D H16D 0.9300 . ?
C17A C18A 1.407(4) . ?
C17A H17A 0.9300 . ?
C17B C18B 1.395(3) . ?
C17B H17B 0.9300 . ?
C17C C18C 1.381(4) . ?
C17C H17C 0.9300 . ?
C17D C18D 1.390(3) . ?
C17D H17D 0.9300 . ?
C18A H18A 0.9300 . ?
C18B H18B 0.9300 . ?
C18C H18C 0.9300 . ?
C18D H18D 0.9300 . ?
Cl1 O4 1.424(2) . ?
Cl1 O2 1.436(2) . ?
Cl1 O3 1.437(2) . ?
Cl1 O1 1.447(2) . ?
O9 C19 1.177(6) . ?
C19 C20 1.443(7) . ?
C19 C21 1.559(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Cl2A O7A 1.407(6) . ?
Cl2A O8A 1.407(7) . ?
Cl2A O5A 1.412(6) . ?
Cl2A O6A 1.457(5) . ?
Cl2B O7B 1.362(6) . ?
Cl2B O6B 1.410(6) . ?
Cl2B O5B 1.418(5) . ?
Cl2B O8B 1.457(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
N3D Cu N3B 90.97(9) . . ?
N3D Cu N3A 173.63(9) . . ?
N3B Cu N3A 91.83(7) . . ?
N3D Cu N3C 91.00(7) . . ?
N3B Cu N3C 174.75(9) . . ?
N3A Cu N3C 86.70(9) . . ?
C2A N1A C5A 107.8(2) . . ?
C2A N1A C6A 124.7(2) . . ?
C5A N1A C6A 127.2(2) . . ?
C2B N1B C5B 107.80(18) . . ?
C2B N1B C6B 125.13(19) . . ?
C5B N1B C6B 127.06(18) . . ?
C2C N1C C5C 107.5(2) . . ?
C2C N1C C6C 123.9(2) . . ?
C5C N1C C6C 128.6(2) . . ?
C2D N1D C5D 108.24(19) . . ?
C2D N1D C6D 124.75(19) . . ?
C5D N1D C6D 126.97(19) . . ?
C2A N3A C4A 106.21(19) . . ?
C2A N3A Cu 119.75(16) . . ?
C4A N3A Cu 133.68(16) . . ?
C2B N3B C4B 106.50(19) . . ?
C2B N3B Cu 119.40(15) . . ?
C4B N3B Cu 128.61(16) . . ?
C2C N3C C4C 106.37(19) . . ?
C2C N3C Cu 120.41(16) . . ?
C4C N3C Cu 132.34(17) . . ?
C2D N3D C4D 106.33(19) . . ?
C2D N3D Cu 120.00(16) . . ?
C4D N3D Cu 129.45(16) . . ?
N1A C2A N3A 111.4(2) . . ?
N1A C2A H2A 124.3 . . ?
N3A C2A H2A 124.3 . . ?
N3B C2B N1B 110.9(2) . . ?
N3B C2B H2B 124.5 . . ?
N1B C2B H2B 124.5 . . ?
N3C C2C N1C 111.3(2) . . ?
N3C C2C H2C 124.3 . . ?
N1C C2C H2C 124.3 . . ?
N1D C2D N3D 111.0(2) . . ?
N1D C2D H2D 124.5 . . ?
N3D C2D H2D 124.5 . . ?
C5A C4A N3A 108.9(2) . . ?
C5A C4A C7A 128.8(2) . . ?
N3A C4A C7A 122.2(2) . . ?
C5B C4B N3B 108.82(19) . . ?
C5B C4B C7B 130.3(2) . . ?
N3B C4B C7B 120.84(19) . . ?
C5C C4C N3C 108.2(2) . . ?
C5C C4C C7C 129.4(2) . . ?
N3C C4C C7C 122.3(2) . . ?
C5D C4D N3D 108.4(2) . . ?
C5D C4D C7D 129.4(2) . . ?
N3D C4D C7D 122.2(2) . . ?
C4A C5A N1A 105.7(2) . . ?
C4A C5A C13A 131.9(2) . . ?
N1A C5A C13A 122.2(2) . . ?
C4B C5B N1B 105.94(19) . . ?
C4B C5B C13B 131.0(2) . . ?
N1B C5B C13B 123.06(19) . . ?
C4C C5C N1C 106.5(2) . . ?
C4C C5C C13C 130.4(2) . . ?
N1C C5C C13C 122.8(2) . . ?
C4D C5D N1D 106.01(19) . . ?
C4D C5D C13D 129.6(2) . . ?
N1D C5D C13D 124.3(2) . . ?
N1A C6A H6A1 109.5 . . ?
N1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
N1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N1B C6B H6B1 109.5 . . ?
N1B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
N1B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
N1C C6C H6C1 109.5 . . ?
N1C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
N1C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
N1D C6D H6D1 109.5 . . ?
N1D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
N1D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
C12A C7A C8A 118.4(2) . . ?
C12A C7A C4A 121.3(2) . . ?
C8A C7A C4A 120.4(2) . . ?
C8B C7B C12B 119.2(2) . . ?
C8B C7B C4B 119.4(2) . . ?
C12B C7B C4B 121.4(2) . . ?
C12C C7C C8C 118.9(2) . . ?
C12C C7C C4C 121.5(2) . . ?
C8C C7C C4C 119.7(2) . . ?
C8D C7D C12D 118.5(2) . . ?
C8D C7D C4D 120.1(2) . . ?
C12D C7D C4D 121.3(2) . . ?
C9A C8A C7A 120.9(2) . . ?
C9A C8A H8A 119.6 . . ?
C7A C8A H8A 119.6 . . ?
C9B C8B C7B 120.4(2) . . ?
C9B C8B H8B 119.8 . . ?
C7B C8B H8B 119.8 . . ?
C9C C8C C7C 120.2(2) . . ?
C9C C8C H8C 119.9 . . ?
C7C C8C H8C 119.9 . . ?
C9D C8D C7D 121.1(2) . . ?
C9D C8D H8D 119.4 . . ?
C7D C8D H8D 119.4 . . ?
C10A C9A C8A 120.2(2) . . ?
C10A C9A H9A 119.9 . . ?
C8A C9A H9A 119.9 . . ?
C10B C9B C8B 120.4(2) . . ?
C10B C9B H9B 119.8 . . ?
C8B C9B H9B 119.8 . . ?
C10C C9C C8C 120.3(2) . . ?
C10C C9C H9C 119.8 . . ?
C8C C9C H9C 119.8 . . ?
C8D C9D C10D 119.3(3) . . ?
C8D C9D H9D 120.4 . . ?
C10D C9D H9D 120.4 . . ?
C11A C10A C9A 119.8(2) . . ?
C11A C10A H10A 120.1 . . ?
C9A C10A H10A 120.1 . . ?
C9B C10B C11B 119.3(2) . . ?
C9B C10B H10B 120.3 . . ?
C11B C10B H10B 120.3 . . ?
C11C C10C C9C 119.7(2) . . ?
C11C C10C H10C 120.2 . . ?
C9C C10C H10C 120.2 . . ?
C11D C10D C9D 120.1(2) . . ?
C11D C10D H10D 119.9 . . ?
C9D C10D H10D 119.9 . . ?
C10A C11A C12A 120.7(2) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C12B C11B C10B 120.6(2) . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
C10C C11C C12C 120.8(2) . . ?
C10C C11C H11C 119.6 . . ?
C12C C11C H11C 119.6 . . ?
C12D C11D C10D 120.2(2) . . ?
C12D C11D H11D 119.9 . . ?
C10D C11D H11D 119.9 . . ?
C11A C12A C7A 120.1(2) . . ?
C11A C12A H12A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C11B C12B C7B 120.0(2) . . ?
C11B C12B H12B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
C11C C12C C7C 120.0(2) . . ?
C11C C12C H12C 120.0 . . ?
C7C C12C H12C 120.0 . . ?
C11D C12D C7D 120.6(2) . . ?
C11D C12D H12D 119.7 . . ?
C7D C12D H12D 119.7 . . ?
C18A C13A C14A 120.4(3) . . ?
C18A C13A C5A 121.1(3) . . ?
C14A C13A C5A 118.5(2) . . ?
C14B C13B C18B 118.8(2) . . ?
C14B C13B C5B 120.0(2) . . ?
C18B C13B C5B 121.2(2) . . ?
C18C C13C C14C 119.6(3) . . ?
C18C C13C C5C 122.0(3) . . ?
C14C C13C C5C 118.4(3) . . ?
C18D C13D C14D 119.0(2) . . ?
C18D C13D C5D 121.7(2) . . ?
C14D C13D C5D 119.3(2) . . ?
C15A C14A C13A 118.7(3) . . ?
C15A C14A H14A 120.6 . . ?
C13A C14A H14A 120.6 . . ?
C13B C14B C15B 120.2(2) . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B H14B 119.9 . . ?
C15C C14C C13C 119.6(3) . . ?
C15C C14C H14C 120.2 . . ?
C13C C14C H14C 120.2 . . ?
C15D C14D C13D 120.0(2) . . ?
C15D C14D H14D 120.0 . . ?
C13D C14D H14D 120.0 . . ?
C16A C15A C14A 120.6(4) . . ?
C16A C15A H15A 119.7 . . ?
C14A C15A H15A 119.7 . . ?
C16B C15B C14B 121.1(2) . . ?
C16B C15B H15B 119.4 . . ?
C14B C15B H15B 119.4 . . ?
C16C C15C C14C 119.6(4) . . ?
C16C C15C H15C 120.2 . . ?
C14C C15C H15C 120.2 . . ?
C16D C15D C14D 120.8(2) . . ?
C16D C15D H15D 119.6 . . ?
C14D C15D H15D 119.6 . . ?
C17A C16A C15A 120.9(3) . . ?
C17A C16A H16A 119.6 . . ?
C15A C16A H16A 119.6 . . ?
C15B C16B C17B 119.0(2) . . ?
C15B C16B H16B 120.5 . . ?
C17B C16B H16B 120.5 . . ?
C17C C16C C15C 120.9(3) . . ?
C17C C16C H16C 119.5 . . ?
C15C C16C H16C 119.5 . . ?
C15D C16D C17D 119.5(2) . . ?
C15D C16D H16D 120.3 . . ?
C17D C16D H16D 120.3 . . ?
C16A C17A C18A 120.6(3) . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A H17A 119.7 . . ?
C16B C17B C18B 120.1(2) . . ?
C16B C17B H17B 119.9 . . ?
C18B C17B H17B 119.9 . . ?
C16C C17C C18C 120.3(4) . . ?
C16C C17C H17C 119.8 . . ?
C18C C17C H17C 119.8 . . ?
C16D C17D C18D 120.3(2) . . ?
C16D C17D H17D 119.9 . . ?
C18D C17D H17D 119.9 . . ?
C13A C18A C17A 118.7(3) . . ?
C13A C18A H18A 120.7 . . ?
C17A C18A H18A 120.7 . . ?
C13B C18B C17B 120.7(2) . . ?
C13B C18B H18B 119.7 . . ?
C17B C18B H18B 119.7 . . ?
C17C C18C C13C 120.0(4) . . ?
C17C C18C H18C 120.0 . . ?
C13C C18C H18C 120.0 . . ?
C17D C18D C13D 120.5(2) . . ?
C17D C18D H18D 119.8 . . ?
C13D C18D H18D 119.8 . . ?
O4 Cl1 O2 110.04(15) . . ?
O4 Cl1 O3 109.75(14) . . ?
O2 Cl1 O3 108.35(15) . . ?
O4 Cl1 O1 109.79(14) . . ?
O2 Cl1 O1 109.80(15) . . ?
O3 Cl1 O1 109.09(14) . . ?
O9 C19 C20 122.7(6) . . ?
O9 C19 C21 122.4(6) . . ?
C20 C19 C21 113.2(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7A Cl2A O8A 102.2(5) . . ?
O7A Cl2A O5A 116.4(5) . . ?
O8A Cl2A O5A 105.3(5) . . ?
O7A Cl2A O6A 109.9(4) . . ?
O8A Cl2A O6A 116.9(5) . . ?
O5A Cl2A O6A 106.4(4) . . ?
O7B Cl2B O6B 115.3(5) . . ?
O7B Cl2B O5B 109.1(4) . . ?
O6B Cl2B O5B 110.5(4) . . ?
O7B Cl2B O8B 108.1(4) . . ?
O6B Cl2B O8B 103.2(4) . . ?
O5B Cl2B O8B 110.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.062


_vrf_PLAT306                     
;
RESPONSE: It was not possible to locate the H-atoms of the 
lattice water molecules O10 and O11 from a difference map.
;

_vrf_PLAT430_6                   
;
RESPONSE:  This short distance assumes strong H-bonding between 
the disordered ClO4- ion (with O5/O6/O7/O8), modelled over two orientations 
with a 60:40 domain ratio, and the crystallization waters O10 and O11 
(with 60% occupancy). However, it was not possible to locate the H-atoms 
of these water molecules from a difference map.
;

_vrf_PLAT041_6                   
;
RESPONSE:  The missing (not located by a difference synthesis) hydrogen 
atoms of the crystallization water molecules have been 
included in the sum and moiety formula and the Mr, Dx and F(000) have 
been modified accordingly. These modifications account for the differences 
detected in the relevant data items.
;

_vrf_PLAT112_6                   
;
RESPONSE:  The statistical analysis and the systematic absences of the 
diffraction data clearly show that the lattice type is P and the space 
group is Pna2(1), respectively. (See also comment under 
_refine_special_details).
;

_vrf_PLAT042_6                   
;
RESPONSE:  See comment above.
;

_vrf_STRVA01_6                   
;
RESPONSE:  The crystal studied exhibited inversion twinning with 
a 55:45 domain ratio. 
;

_vrf_PLAT033_6                   
;
RESPONSE:  The crystal studied exhibited inversion twinning with 
a 55:45 domain ratio. 
;

_vrf_PLAT094_6                   
;
RESPONSE:  The highest residual density peak is located close to an oxygen 
of a highly disordered perchlorate ion. 
;

_vrf_PLAT068_6                   
;
RESPONSE:  See comment above.
;

_vrf_FORMU01_6                   
;
RESPONSE:  See comment above.
;

_vrf_CELLZ01_6                   
;
RESPONSE:  See comment above.
;

#===END
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1407577'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H70 Cu2 N8 O4, 1.5(Cl O4), 0.5(N O2)'
_chemical_formula_sum            'C68 H70 Cl1.50 Cu2 N8.50 O11'
_chemical_formula_weight         1362.58

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 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   11.0254(4)
_cell_length_b                   22.5624(6)
_cell_length_c                   14.0280(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.327(3)
_cell_angle_gamma                90.00
_cell_volume                     3483.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11453
_cell_measurement_theta_min      3.0128
_cell_measurement_theta_max      28.5608

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1418
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics, implemented 
in SCALE3 ABSPACK scaling algorithm (CrysAlisPro, Agilent Technologies,
Version 1.171.34.49)
;
_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28303
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6814
_reflns_number_gt                5206
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlis RED (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent Technologies, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'

_refine_special_details          
; 
The compound exhibits substitutional disorder of the perchlorate and nitrite 
counterions, with site-occupancy factors of 0.75:0.25, respectively. 

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)+(0.1257P)²+0.5911P] 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         6814
_refine_ls_number_parameters     448
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1846
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.114
_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
Cu Cu 0.41549(4) 0.460945(17) 0.05046(3) 0.01991(17) Uani 1 1 d . . .
C2A C 0.3807(3) 0.49529(14) 0.2426(2) 0.0210(7) Uani 1 1 d . . .
H2A H 0.4547 0.5150 0.2420 0.025 Uiso 1 1 calc R . .
C2B C 0.3265(4) 0.34797(16) -0.0247(3) 0.0300(9) Uani 1 1 d . . .
H2B H 0.3064 0.3655 -0.0835 0.036 Uiso 1 1 calc R . .
C4A C 0.2161(3) 0.44728(15) 0.1973(2) 0.0192(7) Uani 1 1 d . . .
C4B C 0.3955(3) 0.33366(14) 0.1218(2) 0.0209(7) Uani 1 1 d . . .
C5A C 0.2141(3) 0.45551(14) 0.2934(2) 0.0183(7) Uani 1 1 d . . .
C5B C 0.3440(3) 0.28156(14) 0.0905(2) 0.0214(7) Uani 1 1 d . . .
C6A C 0.3595(3) 0.50506(17) 0.4172(3) 0.0270(8) Uani 1 1 d . . .
H6A1 H 0.4362 0.5250 0.4157 0.040 Uiso 1 1 calc R . .
H6A2 H 0.3677 0.4713 0.4588 0.040 Uiso 1 1 calc R . .
H6A3 H 0.3001 0.5317 0.4404 0.040 Uiso 1 1 calc R . .
C6B C 0.2388(5) 0.24920(19) -0.0687(3) 0.0504(13) Uani 1 1 d . . .
H6B1 H 0.1548 0.2462 -0.0547 0.076 Uiso 1 1 calc R . .
H6B2 H 0.2766 0.2110 -0.0614 0.076 Uiso 1 1 calc R . .
H6B3 H 0.2447 0.2627 -0.1332 0.076 Uiso 1 1 calc R . .
C7A C 0.1271(3) 0.41573(16) 0.1336(3) 0.0255(8) Uani 1 1 d . . .
C7B C 0.4532(3) 0.34754(15) 0.2164(3) 0.0253(8) Uani 1 1 d . . .
C8A C 0.0961(4) 0.4378(2) 0.0422(3) 0.0381(10) Uani 1 1 d . . .
H8A H 0.1316 0.4723 0.0205 0.046 Uiso 1 1 calc R . .
C8B C 0.5618(4) 0.37988(19) 0.2238(4) 0.0461(12) Uani 1 1 d . . .
H8B H 0.5980 0.3926 0.1692 0.055 Uiso 1 1 calc R . .
C9A C 0.0096(5) 0.4066(2) -0.0163(3) 0.0514(13) Uani 1 1 d . . .
H9A H -0.0129 0.4216 -0.0765 0.062 Uiso 1 1 calc R . .
C9B C 0.6142(6) 0.3926(2) 0.3131(5) 0.0690(18) Uani 1 1 d U . .
H9B H 0.6851 0.4150 0.3183 0.083 Uiso 1 1 calc R . .
C10A C -0.0419(5) 0.3552(2) 0.0126(4) 0.0577(14) Uani 1 1 d . . .
H10A H -0.0970 0.3350 -0.0283 0.069 Uiso 1 1 calc R . .
C10B C 0.5639(5) 0.3730(2) 0.3941(4) 0.0564(15) Uani 1 1 d U . .
H10B H 0.6011 0.3817 0.4537 0.068 Uiso 1 1 calc R . .
C11A C -0.0117(4) 0.3331(2) 0.1037(4) 0.0510(12) Uani 1 1 d . . .
H11A H -0.0476 0.2986 0.1248 0.061 Uiso 1 1 calc R . .
C11B C 0.4583(5) 0.3405(2) 0.3875(3) 0.0470(12) Uani 1 1 d U . .
H11B H 0.4245 0.3270 0.4427 0.056 Uiso 1 1 calc R . .
C12A C 0.0733(4) 0.36366(18) 0.1626(3) 0.0365(10) Uani 1 1 d . . .
H12A H 0.0945 0.3487 0.2231 0.044 Uiso 1 1 calc R . .
C12B C 0.4019(4) 0.32777(17) 0.2988(3) 0.0304(9) Uani 1 1 d . . .
H12B H 0.3301 0.3061 0.2946 0.037 Uiso 1 1 calc R . .
C13A C 0.1206(3) 0.44127(16) 0.3621(2) 0.0211(7) Uani 1 1 d . . .
C13B C 0.3363(3) 0.22388(14) 0.1396(2) 0.0199(7) Uani 1 1 d . . .
C14A C 0.0076(3) 0.46777(17) 0.3532(3) 0.0276(8) Uani 1 1 d . . .
H14A H -0.0095 0.4952 0.3049 0.033 Uiso 1 1 calc R . .
C14B C 0.4415(3) 0.19849(15) 0.1814(2) 0.0212(7) Uani 1 1 d . . .
H14B H 0.5159 0.2172 0.1758 0.025 Uiso 1 1 calc R . .
C15A C -0.0803(3) 0.45364(18) 0.4159(3) 0.0310(9) Uani 1 1 d . . .
H15A H -0.1558 0.4721 0.4097 0.037 Uiso 1 1 calc R . .
C15B C 0.4367(3) 0.14580(15) 0.2312(2) 0.0234(8) Uani 1 1 d . . .
H15B H 0.5076 0.1293 0.2589 0.028 Uiso 1 1 calc R . .
C16A C -0.0581(4) 0.41304(18) 0.4868(3) 0.0336(9) Uani 1 1 d . . .
H16A H -0.1186 0.4029 0.5273 0.040 Uiso 1 1 calc R . .
C16B C 0.3254(3) 0.11718(15) 0.2401(2) 0.0241(8) Uani 1 1 d . . .
H16B H 0.3219 0.0816 0.2733 0.029 Uiso 1 1 calc R . .
C17A C 0.0549(4) 0.3873(2) 0.4976(3) 0.0416(11) Uani 1 1 d . . .
H17A H 0.0715 0.3602 0.5467 0.050 Uiso 1 1 calc R . .
C17B C 0.2207(3) 0.14220(15) 0.1990(3) 0.0257(8) Uani 1 1 d . . .
H17B H 0.1464 0.1235 0.2051 0.031 Uiso 1 1 calc R . .
C18A C 0.1443(4) 0.4014(2) 0.4355(3) 0.0354(10) Uani 1 1 d . . .
H18A H 0.2207 0.3840 0.4435 0.042 Uiso 1 1 calc R . .
C18B C 0.2255(3) 0.19536(15) 0.1482(3) 0.0229(7) Uani 1 1 d . . .
H18B H 0.1547 0.2117 0.1201 0.027 Uiso 1 1 calc R . .
N1A N 0.3207(2) 0.48551(12) 0.32126(19) 0.0182(6) Uani 1 1 d . . .
N1B N 0.3008(3) 0.29172(13) -0.0024(2) 0.0298(7) Uani 1 1 d . . .
N3A N 0.3214(3) 0.47336(12) 0.1653(2) 0.0215(6) Uani 1 1 d . . .
N3B N 0.3840(3) 0.37510(12) 0.0479(2) 0.0237(7) Uani 1 1 d . . .
O1 O 0.4625(3) 0.54262(10) 0.04348(18) 0.0269(6) Uani 1 1 d . . .
C19 C 0.3767(4) 0.58992(17) 0.0506(3) 0.0328(9) Uani 1 1 d . . .
H19A H 0.3012 0.5791 0.0176 0.049 Uiso 1 1 calc R . .
H19B H 0.4078 0.6251 0.0224 0.049 Uiso 1 1 calc R . .
H19C H 0.3634 0.5972 0.1166 0.049 Uiso 1 1 calc R . .
O2 O 0.3040(3) 0.48467(17) -0.1097(3) 0.0546(9) Uani 1 1 d D . .
H2 H 0.349(3) 0.464(2) -0.144(2) 0.082 Uiso 1 1 d D . .
C20 C 0.2007(5) 0.4976(3) -0.1682(4) 0.0652(16) Uani 1 1 d D . .
H20A H 0.1723 0.5367 -0.1537 0.098 Uiso 1 1 calc R . .
H20B H 0.1383 0.4692 -0.1572 0.098 Uiso 1 1 calc R . .
H20C H 0.2204 0.4960 -0.2339 0.098 Uiso 1 1 calc R . .
Cl Cl 0.34864(11) 0.38133(7) 0.68422(8) 0.0327(3) Uani 0.75 1 d P A 1
O3 O 0.4227(3) 0.39593(17) 0.7695(2) 0.0299(8) Uani 0.75 1 d P A 1
O4 O 0.3346(5) 0.4342(3) 0.6293(4) 0.0766(16) Uani 0.75 1 d PU A 1
O5 O 0.4130(5) 0.3400(3) 0.6290(4) 0.0862(19) Uani 0.75 1 d PU A 1
O6 O 0.2388(3) 0.3581(2) 0.7139(3) 0.0467(11) Uani 0.75 1 d P A 1
N1 N 0.3507(10) 0.3370(5) 0.6770(8) 0.020(2) Uani 0.25 1 d PDU B 2
O7 O 0.4305(12) 0.3112(7) 0.7368(10) 0.061(3) Uani 0.25 1 d PDU B 2
O8 O 0.3066(12) 0.3031(6) 0.6089(9) 0.059(3) Uani 0.25 1 d PDU B 2


_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 O1 1.918(2) . ?
Cu O1 1.938(3) 3_665 ?
Cu N3B 1.968(3) . ?
Cu N3A 1.987(3) . ?
Cu Cu 2.9815(8) 3_665 ?
C2A N3A 1.328(4) . ?
C2A N1A 1.338(4) . ?
C2A H2A 0.9300 . ?
C2B N3B 1.318(4) . ?
C2B N1B 1.341(5) . ?
C2B H2B 0.9300 . ?
C4A C5A 1.362(5) . ?
C4A N3A 1.398(4) . ?
C4A C7A 1.472(5) . ?
C4B C5B 1.367(5) . ?
C4B N3B 1.396(4) . ?
C4B C7B 1.472(5) . ?
C5A N1A 1.392(4) . ?
C5A C13A 1.487(5) . ?
C5B N1B 1.381(4) . ?
C5B C13B 1.477(4) . ?
C6A N1A 1.457(4) . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C6B N1B 1.476(5) . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
C7A C12A 1.388(5) . ?
C7A C8A 1.400(5) . ?
C7B C12B 1.390(5) . ?
C7B C8B 1.400(5) . ?
C8A C9A 1.409(6) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.379(7) . ?
C8B H8B 0.9300 . ?
C9A C10A 1.364(8) . ?
C9A H9A 0.9300 . ?
C9B C10B 1.366(8) . ?
C9B H9B 0.9300 . ?
C10A C11A 1.394(7) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.375(8) . ?
C10B H10B 0.9300 . ?
C11A C12A 1.396(6) . ?
C11A H11A 0.9300 . ?
C11B C12B 1.389(6) . ?
C11B H11B 0.9300 . ?
C12A H12A 0.9300 . ?
C12B H12B 0.9300 . ?
C13A C18A 1.380(5) . ?
C13A C14A 1.381(5) . ?
C13B C18B 1.392(5) . ?
C13B C14B 1.392(5) . ?
C14A C15A 1.384(5) . ?
C14A H14A 0.9300 . ?
C14B C15B 1.382(5) . ?
C14B H14B 0.9300 . ?
C15A C16A 1.363(6) . ?
C15A H15A 0.9300 . ?
C15B C16B 1.399(5) . ?
C15B H15B 0.9300 . ?
C16A C17A 1.375(6) . ?
C16A H16A 0.9300 . ?
C16B C17B 1.380(5) . ?
C16B H16B 0.9300 . ?
C17A C18A 1.390(5) . ?
C17A H17A 0.9300 . ?
C17B C18B 1.398(5) . ?
C17B H17B 0.9300 . ?
C18A H18A 0.9300 . ?
C18B H18B 0.9300 . ?
O1 C19 1.434(4) . ?
O1 Cu 1.938(3) 3_665 ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
O2 C20 1.396(6) . ?
O2 H2 0.852(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Cl O6 1.405(4) . ?
Cl O4 1.423(5) . ?
Cl O5 1.427(5) . ?
Cl O3 1.447(3) . ?
N1 O8 1.297(13) . ?
N1 O7 1.315(13) . ?

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 Cu O1 78.74(11) . 3_665 ?
O1 Cu N3B 173.01(11) . . ?
O1 Cu N3B 94.34(11) 3_665 . ?
O1 Cu N3A 93.52(11) . . ?
O1 Cu N3A 166.66(12) 3_665 . ?
N3B Cu N3A 93.06(11) . . ?
O1 Cu Cu 39.61(8) . 3_665 ?
O1 Cu Cu 39.13(7) 3_665 3_665 ?
N3B Cu Cu 133.46(9) . 3_665 ?
N3A Cu Cu 132.23(8) . 3_665 ?
N3A C2A N1A 111.6(3) . . ?
N3A C2A H2A 124.2 . . ?
N1A C2A H2A 124.2 . . ?
N3B C2B N1B 111.0(3) . . ?
N3B C2B H2B 124.5 . . ?
N1B C2B H2B 124.5 . . ?
C5A C4A N3A 108.8(3) . . ?
C5A C4A C7A 128.2(3) . . ?
N3A C4A C7A 123.0(3) . . ?
C5B C4B N3B 108.7(3) . . ?
C5B C4B C7B 128.5(3) . . ?
N3B C4B C7B 122.9(3) . . ?
C4A C5A N1A 106.4(3) . . ?
C4A C5A C13A 131.6(3) . . ?
N1A C5A C13A 121.9(3) . . ?
C4B C5B N1B 105.9(3) . . ?
C4B C5B C13B 130.0(3) . . ?
N1B C5B C13B 124.1(3) . . ?
N1A C6A H6A1 109.5 . . ?
N1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
N1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N1B C6B H6B1 109.5 . . ?
N1B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
N1B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C12A C7A C8A 119.0(4) . . ?
C12A C7A C4A 120.8(3) . . ?
C8A C7A C4A 120.2(3) . . ?
C12B C7B C8B 119.5(4) . . ?
C12B C7B C4B 120.4(3) . . ?
C8B C7B C4B 120.1(4) . . ?
C7A C8A C9A 118.5(4) . . ?
C7A C8A H8A 120.8 . . ?
C9A C8A H8A 120.8 . . ?
C9B C8B C7B 119.2(5) . . ?
C9B C8B H8B 120.4 . . ?
C7B C8B H8B 120.4 . . ?
C10A C9A C8A 122.1(4) . . ?
C10A C9A H9A 119.0 . . ?
C8A C9A H9A 119.0 . . ?
C10B C9B C8B 121.3(5) . . ?
C10B C9B H9B 119.3 . . ?
C8B C9B H9B 119.3 . . ?
C9A C10A C11A 119.7(4) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A H10A 120.2 . . ?
C9B C10B C11B 120.0(4) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10A C11A C12A 118.9(5) . . ?
C10A C11A H11A 120.6 . . ?
C12A C11A H11A 120.6 . . ?
C10B C11B C12B 120.3(5) . . ?
C10B C11B H11B 119.9 . . ?
C12B C11B H11B 119.9 . . ?
C7A C12A C11A 121.9(4) . . ?
C7A C12A H12A 119.1 . . ?
C11A C12A H12A 119.1 . . ?
C11B C12B C7B 119.7(4) . . ?
C11B C12B H12B 120.1 . . ?
C7B C12B H12B 120.1 . . ?
C18A C13A C14A 118.7(3) . . ?
C18A C13A C5A 121.1(3) . . ?
C14A C13A C5A 120.2(3) . . ?
C18B C13B C14B 119.1(3) . . ?
C18B C13B C5B 121.4(3) . . ?
C14B C13B C5B 119.4(3) . . ?
C13A C14A C15A 120.3(3) . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A H14A 119.9 . . ?
C15B C14B C13B 120.8(3) . . ?
C15B C14B H14B 119.6 . . ?
C13B C14B H14B 119.6 . . ?
C16A C15A C14A 121.0(4) . . ?
C16A C15A H15A 119.5 . . ?
C14A C15A H15A 119.5 . . ?
C14B C15B C16B 120.1(3) . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B H15B 119.9 . . ?
C15A C16A C17A 119.2(3) . . ?
C15A C16A H16A 120.4 . . ?
C17A C16A H16A 120.4 . . ?
C17B C16B C15B 119.4(3) . . ?
C17B C16B H16B 120.3 . . ?
C15B C16B H16B 120.3 . . ?
C16A C17A C18A 120.3(4) . . ?
C16A C17A H17A 119.9 . . ?
C18A C17A H17A 119.9 . . ?
C16B C17B C18B 120.6(3) . . ?
C16B C17B H17B 119.7 . . ?
C18B C17B H17B 119.7 . . ?
C13A C18A C17A 120.4(4) . . ?
C13A C18A H18A 119.8 . . ?
C17A C18A H18A 119.8 . . ?
C13B C18B C17B 120.0(3) . . ?
C13B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C2A N1A C5A 107.4(3) . . ?
C2A N1A C6A 125.4(3) . . ?
C5A N1A C6A 127.2(3) . . ?
C2B N1B C5B 108.1(3) . . ?
C2B N1B C6B 124.4(3) . . ?
C5B N1B C6B 127.5(3) . . ?
C2A N3A C4A 105.9(3) . . ?
C2A N3A Cu 117.3(2) . . ?
C4A N3A Cu 133.1(2) . . ?
C2B N3B C4B 106.3(3) . . ?
C2B N3B Cu 123.2(2) . . ?
C4B N3B Cu 129.6(2) . . ?
C19 O1 Cu 122.0(2) . . ?
C19 O1 Cu 124.4(2) . 3_665 ?
Cu O1 Cu 101.26(11) . 3_665 ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 O2 H2 105.4(19) . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 Cl O4 113.9(3) . . ?
O6 Cl O5 112.4(3) . . ?
O4 Cl O5 107.2(4) . . ?
O6 Cl O3 107.2(2) . . ?
O4 Cl O3 107.2(3) . . ?
O5 Cl O3 108.8(3) . . ?
O8 N1 O7 114.6(12) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.104


_vrf_PLAT072_7                   
;
RESPONSE: This is most probably due to the medium diffraction quality of 
the data. No twinning or other problem has been detected.
;

_vrf_PLAT045_7                   
;
RESPONSE: The correct value for Z is 2.
;

# ===END
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1407578'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 Cl2 Cu N4, C3 H6 O, 0.25(H2 O)'
_chemical_formula_sum            'C33 H30.50 Cl2 Cu N4 O1.25'
_chemical_formula_weight         637.55

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'
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           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'

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

_cell_length_a                   30.1188(8)
_cell_length_b                   34.4730(7)
_cell_length_c                   12.5536(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13034.2(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15918
_cell_measurement_theta_min      2.9485
_cell_measurement_theta_max      28.9259

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5272
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics, implemented 
in SCALE3 ABSPACK scaling algorithm (CrysAlisPro, Agilent Technologies,
Version 1.171.34.49)
;
_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14162
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.00
_reflns_number_total             14162
_reflns_number_gt                8839
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlis RED (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent Technologies, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'

_refine_special_details          SQUEEZE

_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)+(0.0705P)²] 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         14162
_refine_ls_number_parameters     764
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.022
_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
C2A C 0.78159(11) 0.57667(10) 0.5158(3) 0.0276(8) Uani 1 1 d . . .
H2A H 0.7722 0.5524 0.5390 0.033 Uiso 1 1 calc R . .
C2B C 0.92094(11) 0.62673(9) 0.7058(3) 0.0255(7) Uani 1 1 d . . .
H2B H 0.9146 0.6421 0.7647 0.031 Uiso 1 1 calc R . .
C2C C 0.06347(12) 0.59971(10) 0.9135(3) 0.0313(8) Uani 1 1 d . . .
H2C H 0.0822 0.6061 0.8573 0.038 Uiso 1 1 calc R . .
C2D C 0.00028(12) 0.72092(9) 1.0978(3) 0.0254(7) Uani 1 1 d . . .
H2D H -0.0271 0.7291 1.0717 0.030 Uiso 1 1 calc R . .
C4A C 0.81195(11) 0.63381(9) 0.5095(3) 0.0269(8) Uani 1 1 d . . .
C4B C 0.91569(11) 0.58471(9) 0.5783(3) 0.0232(7) Uani 1 1 d . . .
C4C C 0.01204(11) 0.60217(9) 1.0334(3) 0.0238(7) Uani 1 1 d . . .
C4D C 0.06543(12) 0.69380(9) 1.1109(3) 0.0273(8) Uani 1 1 d . . .
C5A C 0.79183(11) 0.62751(9) 0.4134(3) 0.0266(8) Uani 1 1 d . . .
C5B C 0.95678(11) 0.60067(9) 0.5701(3) 0.0239(7) Uani 1 1 d . . .
C5C C 0.03230(12) 0.56669(9) 1.0435(3) 0.0302(8) Uani 1 1 d . . .
C5D C 0.05732(12) 0.71249(9) 1.2055(3) 0.0260(8) Uani 1 1 d . . .
C7A C 0.83673(11) 0.66709(9) 0.5510(3) 0.0272(8) Uani 1 1 d . . .
C7B C 0.89359(11) 0.55531(9) 0.5094(3) 0.0286(8) Uani 1 1 d . . .
C7C C -0.02468(11) 0.62020(9) 1.0929(3) 0.0238(7) Uani 1 1 d . . .
C7D C 0.10394(13) 0.67153(10) 1.0744(3) 0.0351(9) Uani 1 1 d . . .
C8A C 0.83032(11) 0.68083(9) 0.6538(3) 0.0310(8) Uani 1 1 d . . .
H8A H 0.8082 0.6698 0.6956 0.037 Uiso 1 1 calc R . .
C8B C 0.87426(12) 0.52255(9) 0.5546(3) 0.0346(9) Uani 1 1 d . . .
H8B H 0.8765 0.5182 0.6275 0.041 Uiso 1 1 calc R . .
C8C C -0.06216(11) 0.63358(9) 1.0381(3) 0.0279(8) Uani 1 1 d . . .
H8C H -0.0649 0.6288 0.9655 0.033 Uiso 1 1 calc R . .
C8D C 0.12466(13) 0.68059(12) 0.9796(4) 0.0473(11) Uani 1 1 d . . .
H8D H 0.1143 0.7014 0.9396 0.057 Uiso 1 1 calc R . .
C9A C 0.85562(12) 0.71026(10) 0.6954(3) 0.0359(9) Uani 1 1 d . . .
H9A H 0.8515 0.7182 0.7655 0.043 Uiso 1 1 calc R . .
C9B C 0.85160(13) 0.49641(11) 0.4902(4) 0.0455(11) Uani 1 1 d . . .
H9B H 0.8386 0.4745 0.5201 0.055 Uiso 1 1 calc R . .
C9C C -0.09512(12) 0.65388(10) 1.0912(3) 0.0333(8) Uani 1 1 d . . .
H9C H -0.1198 0.6627 1.0540 0.040 Uiso 1 1 calc R . .
C9D C 0.16042(16) 0.65937(15) 0.9429(5) 0.0686(15) Uani 1 1 d U . .
H9D H 0.1738 0.6653 0.8782 0.082 Uiso 1 1 calc R . .
C10A C 0.88719(13) 0.72786(10) 0.6323(3) 0.0415(10) Uani 1 1 d . . .
H10A H 0.9039 0.7483 0.6594 0.050 Uiso 1 1 calc R . .
C10B C 0.84830(16) 0.50278(12) 0.3828(4) 0.0562(12) Uani 1 1 d . . .
H10B H 0.8329 0.4852 0.3404 0.067 Uiso 1 1 calc R . .
C10C C -0.09148(12) 0.66106(10) 1.1987(3) 0.0322(8) Uani 1 1 d . . .
H10C H -0.1136 0.6749 1.2337 0.039 Uiso 1 1 calc R . .
C10D C 0.17567(18) 0.62951(18) 1.0039(6) 0.0859(18) Uani 1 1 d U . .
H10D H 0.2003 0.6156 0.9807 0.103 Uiso 1 1 calc R . .
C11A C 0.89422(13) 0.71530(11) 0.5283(3) 0.0440(10) Uani 1 1 d . . .
H11A H 0.9152 0.7275 0.4856 0.053 Uiso 1 1 calc R . .
C11B C 0.86783(15) 0.53524(13) 0.3366(3) 0.0536(12) Uani 1 1 d . . .
H11B H 0.8659 0.5394 0.2636 0.064 Uiso 1 1 calc R . .
C11C C -0.05484(12) 0.64763(10) 1.2551(3) 0.0308(8) Uani 1 1 d . . .
H11C H -0.0526 0.6523 1.3278 0.037 Uiso 1 1 calc R . .
C11D C 0.15596(19) 0.61917(15) 1.0985(6) 0.0837(19) Uani 1 1 d . . .
H11D H 0.1664 0.5982 1.1378 0.100 Uiso 1 1 calc R . .
C12A C 0.86973(12) 0.68437(10) 0.4887(3) 0.0356(9) Uani 1 1 d . . .
H12A H 0.8753 0.6751 0.4204 0.043 Uiso 1 1 calc R . .
C12B C 0.89023(13) 0.56121(11) 0.4011(3) 0.0404(9) Uani 1 1 d . . .
H12B H 0.9033 0.5830 0.3709 0.048 Uiso 1 1 calc R . .
C12C C -0.02152(11) 0.62720(9) 1.2022(3) 0.0267(8) Uani 1 1 d . . .
H12C H 0.0030 0.6182 1.2400 0.032 Uiso 1 1 calc R . .
C12D C 0.12025(15) 0.64067(11) 1.1335(4) 0.0541(12) Uani 1 1 d . . .
H12D H 0.1068 0.6344 1.1980 0.065 Uiso 1 1 calc R . .
C13A C 0.78931(11) 0.65001(10) 0.3142(3) 0.0330(9) Uani 1 1 d . . .
C13B C 0.99551(11) 0.59278(9) 0.5018(3) 0.0243(7) Uani 1 1 d . . .
C13C C 0.02345(14) 0.53244(9) 1.1086(3) 0.0351(9) Uani 1 1 d . . .
C13D C 0.08247(13) 0.71563(9) 1.3047(3) 0.0305(8) Uani 1 1 d . . .
C14A C 0.78719(12) 0.69055(11) 0.3154(4) 0.0440(10) Uani 1 1 d . . .
H14A H 0.7859 0.7039 0.3797 0.053 Uiso 1 1 calc R . .
C14B C 1.00217(12) 0.55614(10) 0.4569(3) 0.0293(8) Uani 1 1 d . . .
H14B H 0.9814 0.5366 0.4688 0.035 Uiso 1 1 calc R . .
C14C C -0.01779(14) 0.52675(9) 1.1564(3) 0.0381(10) Uani 1 1 d . . .
H14C H -0.0397 0.5456 1.1490 0.046 Uiso 1 1 calc R . .
C14D C 0.12860(14) 0.71681(11) 1.3030(3) 0.0446(10) Uani 1 1 d . . .
H14D H 0.1436 0.7169 1.2382 0.053 Uiso 1 1 calc R . .
C15A C 0.78700(13) 0.71062(12) 0.2197(5) 0.0574(13) Uani 1 1 d U . .
H15A H 0.7860 0.7376 0.2201 0.069 Uiso 1 1 calc R . .
C15B C 1.03864(12) 0.54860(10) 0.3960(3) 0.0337(9) Uani 1 1 d . . .
H15B H 1.0424 0.5241 0.3663 0.040 Uiso 1 1 calc R . .
C15C C -0.02693(16) 0.49321(11) 1.2153(3) 0.0500(11) Uani 1 1 d . . .
H15C H -0.0544 0.4899 1.2479 0.060 Uiso 1 1 calc R . .
C15D C 0.15275(15) 0.71787(12) 1.3987(4) 0.0546(12) Uani 1 1 d . . .
H15D H 0.1836 0.7187 1.3972 0.066 Uiso 1 1 calc R . .
C16A C 0.78828(14) 0.69128(16) 0.1246(4) 0.0604(13) Uani 1 1 d U . .
H16A H 0.7882 0.7053 0.0613 0.073 Uiso 1 1 calc R . .
C16B C 1.07026(12) 0.57719(10) 0.3779(3) 0.0317(8) Uani 1 1 d . . .
H16B H 1.0954 0.5717 0.3376 0.038 Uiso 1 1 calc R . .
C16C C 0.00558(19) 0.46493(11) 1.2243(4) 0.0556(13) Uani 1 1 d U . .
H16C H -0.0004 0.4423 1.2620 0.067 Uiso 1 1 calc R . .
C16D C 0.13044(16) 0.71770(11) 1.4952(3) 0.0520(12) Uani 1 1 d . . .
H16D H 0.1464 0.7179 1.5587 0.062 Uiso 1 1 calc R . .
C17A C 0.78963(12) 0.65176(14) 0.1212(3) 0.0486(11) Uani 1 1 d U . .
H17A H 0.7903 0.6389 0.0561 0.058 Uiso 1 1 calc R . .
C17B C 1.06402(12) 0.61357(10) 0.4199(3) 0.0298(8) Uani 1 1 d . . .
H17B H 1.0847 0.6330 0.4067 0.036 Uiso 1 1 calc R . .
C17C C 0.04666(19) 0.46994(11) 1.1778(4) 0.0580(13) Uani 1 1 d U . .
H17C H 0.0683 0.4508 1.1843 0.070 Uiso 1 1 calc R . .
C17D C 0.08511(15) 0.71723(9) 1.4972(3) 0.0393(10) Uani 1 1 d . . .
H17D H 0.0703 0.7175 1.5622 0.047 Uiso 1 1 calc R . .
C18A C 0.79004(11) 0.63089(11) 0.2158(3) 0.0354(9) Uani 1 1 d . . .
H18A H 0.7908 0.6039 0.2137 0.043 Uiso 1 1 calc R . .
C18B C 1.02688(11) 0.62130(9) 0.4820(3) 0.0266(8) Uani 1 1 d . . .
H18B H 1.0230 0.6459 0.5107 0.032 Uiso 1 1 calc R . .
C18C C 0.05562(15) 0.50379(10) 1.1212(3) 0.0453(11) Uani 1 1 d . . .
H18C H 0.0836 0.5073 1.0913 0.054 Uiso 1 1 calc R . .
C18D C 0.06092(14) 0.71641(9) 1.4026(3) 0.0342(9) Uani 1 1 d . . .
H18D H 0.0301 0.7164 1.4050 0.041 Uiso 1 1 calc R . .
N1A N 0.77352(10) 0.59107(8) 0.4198(2) 0.0285(7) Uani 1 1 d D . .
H1A H 0.7596(11) 0.5813(10) 0.367(2) 0.043 Uiso 1 1 d D . .
N1B N 0.95890(10) 0.62780(7) 0.6515(2) 0.0247(6) Uani 1 1 d D . .
H1B H 0.9830(8) 0.6391(9) 0.670(3) 0.037 Uiso 1 1 d D . .
N1C N 0.06526(10) 0.56693(8) 0.9674(2) 0.0331(7) Uani 1 1 d D . .
H1C H 0.0843(10) 0.5498(9) 0.952(3) 0.050 Uiso 1 1 d D . .
N1D N 0.01592(10) 0.72905(7) 1.1946(2) 0.0263(6) Uani 1 1 d D . .
H1D H 0.0036(11) 0.7455(9) 1.238(2) 0.039 Uiso 1 1 d D . .
N3A N 0.80458(9) 0.60127(8) 0.5738(2) 0.0273(7) Uani 1 1 d . . .
N3B N 0.89361(9) 0.60088(7) 0.6647(2) 0.0248(6) Uani 1 1 d . . .
N3C N 0.03159(9) 0.62208(7) 0.9503(2) 0.0263(6) Uani 1 1 d . . .
N3D N 0.02917(9) 0.69954(7) 1.0439(2) 0.0248(6) Uani 1 1 d . . .
Cl1 Cl 0.84175(4) 0.61264(3) 0.87717(8) 0.0517(3) Uani 1 1 d . . .
Cl2 Cl 0.78453(3) 0.54135(2) 0.75460(7) 0.0362(2) Uani 1 1 d . . .
Cl3 Cl 0.04834(3) 0.66915(3) 0.73970(7) 0.0331(2) Uani 1 1 d . . .
Cl4 Cl -0.03722(3) 0.71538(2) 0.85458(6) 0.0293(2) Uani 1 1 d . . .
Cu1 Cu 0.831751(14) 0.590893(12) 0.71320(3) 0.02946(12) Uani 1 1 d . . .
Cu2 Cu 0.018873(14) 0.675770(11) 0.90327(3) 0.02552(12) Uani 1 1 d . . .
C19 C 0.1719(2) 0.51075(17) 0.9279(5) 0.0851(19) Uani 1 1 d D . .
C20 C 0.1665(2) 0.46963(18) 0.9601(5) 0.097(2) Uani 1 1 d D . .
H20A H 0.1357 0.4627 0.9572 0.145 Uiso 1 1 calc R . .
H20B H 0.1773 0.4662 1.0315 0.145 Uiso 1 1 calc R . .
H20C H 0.1831 0.4533 0.9125 0.145 Uiso 1 1 calc R . .
C21 C 0.2190(3) 0.5262(2) 0.9294(8) 0.157(3) Uani 1 1 d U . .
H21A H 0.2192 0.5527 0.9058 0.236 Uiso 1 1 calc R . .
H21B H 0.2372 0.5108 0.8827 0.236 Uiso 1 1 calc R . .
H21C H 0.2306 0.5248 1.0005 0.236 Uiso 1 1 calc R . .
O1 O 0.14049(13) 0.52871(12) 0.8984(3) 0.0917(13) Uani 1 1 d . . .
C22 C 0.1885(2) 0.60110(19) 0.5885(7) 0.107(2) Uani 1 1 d D . .
C23 C 0.1474(2) 0.60565(19) 0.6531(5) 0.109(2) Uani 1 1 d D . .
H23A H 0.1529 0.5967 0.7244 0.164 Uiso 1 1 calc R . .
H23B H 0.1240 0.5906 0.6219 0.164 Uiso 1 1 calc R . .
H23C H 0.1390 0.6325 0.6547 0.164 Uiso 1 1 calc R . .
C24 C 0.1882(2) 0.6153(2) 0.4731(7) 0.130(3) Uani 1 1 d . . .
H24A H 0.1970 0.6420 0.4709 0.195 Uiso 1 1 calc R . .
H24B H 0.1588 0.6127 0.4443 0.195 Uiso 1 1 calc R . .
H24C H 0.2086 0.6000 0.4318 0.195 Uiso 1 1 calc R . .
O2 O 0.22069(17) 0.58360(15) 0.6266(5) 0.151(2) Uani 1 1 d U . .
O3 O 0.2006(4) 0.5520(3) 0.2620(10) 0.155(4) Uani 0.50 1 d PU . .


_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
C2A N3A 1.315(4) . ?
C2A N1A 1.325(4) . ?
C2A H2A 0.9300 . ?
C2B N3B 1.318(4) . ?
C2B N1B 1.332(4) . ?
C2B H2B 0.9300 . ?
C2C N3C 1.315(4) . ?
C2C N1C 1.318(4) . ?
C2C H2C 0.9300 . ?
C2D N3D 1.326(4) . ?
C2D N1D 1.334(4) . ?
C2D H2D 0.9300 . ?
C4A C5A 1.367(5) . ?
C4A N3A 1.400(4) . ?
C4A C7A 1.465(5) . ?
C4B C5B 1.358(5) . ?
C4B N3B 1.388(4) . ?
C4B C7B 1.489(4) . ?
C4C C5C 1.373(4) . ?
C4C N3C 1.381(4) . ?
C4C C7C 1.472(4) . ?
C4D C5D 1.373(4) . ?
C4D N3D 1.392(4) . ?
C4D C7D 1.465(5) . ?
C5A N1A 1.374(4) . ?
C5A C13A 1.469(5) . ?
C5B N1B 1.387(4) . ?
C5B C13B 1.474(5) . ?
C5C N1C 1.378(5) . ?
C5C C13C 1.461(5) . ?
C5D N1D 1.378(4) . ?
C5D C13D 1.461(5) . ?
C7A C8A 1.388(5) . ?
C7A C12A 1.398(5) . ?
C7B C12B 1.379(5) . ?
C7B C8B 1.391(5) . ?
C7C C12C 1.396(4) . ?
C7C C8C 1.400(4) . ?
C7D C8D 1.379(5) . ?
C7D C12D 1.387(5) . ?
C8A C9A 1.373(5) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.390(5) . ?
C8B H8B 0.9300 . ?
C8C C9C 1.385(5) . ?
C8C H8C 0.9300 . ?
C8D C9D 1.381(6) . ?
C8D H8D 0.9300 . ?
C9A C10A 1.379(5) . ?
C9A H9A 0.9300 . ?
C9B C10B 1.369(6) . ?
C9B H9B 0.9300 . ?
C9C C10C 1.377(5) . ?
C9C H9C 0.9300 . ?
C9D C10D 1.362(8) . ?
C9D H9D 0.9300 . ?
C10A C11A 1.391(5) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.391(6) . ?
C10B H10B 0.9300 . ?
C10C C11C 1.390(5) . ?
C10C H10C 0.9300 . ?
C10D C11D 1.374(8) . ?
C10D H10D 0.9300 . ?
C11A C12A 1.389(5) . ?
C11A H11A 0.9300 . ?
C11B C12B 1.383(5) . ?
C11B H11B 0.9300 . ?
C11C C12C 1.394(5) . ?
C11C H11C 0.9300 . ?
C11D C12D 1.378(7) . ?
C11D H11D 0.9300 . ?
C12A H12A 0.9300 . ?
C12B H12B 0.9300 . ?
C12C H12C 0.9300 . ?
C12D H12D 0.9300 . ?
C13A C14A 1.399(5) . ?
C13A C18A 1.400(5) . ?
C13B C18B 1.386(5) . ?
C13B C14B 1.397(4) . ?
C13C C18C 1.392(5) . ?
C13C C14C 1.393(6) . ?
C13D C14D 1.390(5) . ?
C13D C18D 1.391(5) . ?
C14A C15A 1.387(6) . ?
C14A H14A 0.9300 . ?
C14B C15B 1.363(5) . ?
C14B H14B 0.9300 . ?
C14C C15C 1.400(5) . ?
C14C H14C 0.9300 . ?
C14D C15D 1.404(5) . ?
C14D H14D 0.9300 . ?
C15A C16A 1.368(7) . ?
C15A H15A 0.9300 . ?
C15B C16B 1.389(5) . ?
C15B H15B 0.9300 . ?
C15C C16C 1.386(6) . ?
C15C H15C 0.9300 . ?
C15D C16D 1.386(6) . ?
C15D H15D 0.9300 . ?
C16A C17A 1.364(6) . ?
C16A H16A 0.9300 . ?
C16B C17B 1.373(5) . ?
C16B H16B 0.9300 . ?
C16C C17C 1.379(7) . ?
C16C H16C 0.9300 . ?
C16D C17D 1.366(6) . ?
C16D H16D 0.9300 . ?
C17A C18A 1.388(5) . ?
C17A H17A 0.9300 . ?
C17B C18B 1.389(5) . ?
C17B H17B 0.9300 . ?
C17C C18C 1.393(6) . ?
C17C H17C 0.9300 . ?
C17D C18D 1.393(5) . ?
C17D H17D 0.9300 . ?
C18A H18A 0.9300 . ?
C18B H18B 0.9300 . ?
C18C H18C 0.9300 . ?
C18D H18D 0.9300 . ?
N1A H1A 0.854(18) . ?
N1B H1B 0.853(18) . ?
N1C H1C 0.844(19) . ?
N1D H1D 0.873(18) . ?
N3A Cu1 1.965(3) . ?
N3B Cu1 1.990(3) . ?
N3C Cu2 1.980(3) . ?
N3D Cu2 1.971(3) . ?
Cl1 Cu1 2.2113(10) . ?
Cl2 Cu1 2.2827(10) . ?
Cl3 Cu2 2.2487(9) . ?
Cl4 Cu2 2.2565(9) . ?
C19 O1 1.191(6) . ?
C19 C20 1.483(5) . ?
C19 C21 1.515(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O2 1.238(7) . ?
C22 C23 1.487(7) . ?
C22 C24 1.528(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A C2A N1A 111.0(3) . . ?
N3A C2A H2A 124.5 . . ?
N1A C2A H2A 124.5 . . ?
N3B C2B N1B 110.7(3) . . ?
N3B C2B H2B 124.6 . . ?
N1B C2B H2B 124.6 . . ?
N3C C2C N1C 110.7(3) . . ?
N3C C2C H2C 124.7 . . ?
N1C C2C H2C 124.7 . . ?
N3D C2D N1D 110.5(3) . . ?
N3D C2D H2D 124.8 . . ?
N1D C2D H2D 124.8 . . ?
C5A C4A N3A 108.1(3) . . ?
C5A C4A C7A 131.6(3) . . ?
N3A C4A C7A 120.2(3) . . ?
C5B C4B N3B 109.4(3) . . ?
C5B C4B C7B 129.7(3) . . ?
N3B C4B C7B 120.8(3) . . ?
C5C C4C N3C 108.8(3) . . ?
C5C C4C C7C 131.6(3) . . ?
N3C C4C C7C 119.6(3) . . ?
C5D C4D N3D 108.4(3) . . ?
C5D C4D C7D 131.1(3) . . ?
N3D C4D C7D 120.4(3) . . ?
C4A C5A N1A 105.7(3) . . ?
C4A C5A C13A 133.4(3) . . ?
N1A C5A C13A 120.8(3) . . ?
C4B C5B N1B 105.0(3) . . ?
C4B C5B C13B 133.7(3) . . ?
N1B C5B C13B 121.1(3) . . ?
C4C C5C N1C 104.6(3) . . ?
C4C C5C C13C 133.7(3) . . ?
N1C C5C C13C 121.6(3) . . ?
C4D C5D N1D 105.7(3) . . ?
C4D C5D C13D 132.8(3) . . ?
N1D C5D C13D 121.5(3) . . ?
C8A C7A C12A 118.3(3) . . ?
C8A C7A C4A 121.8(3) . . ?
C12A C7A C4A 119.8(3) . . ?
C12B C7B C8B 119.4(3) . . ?
C12B C7B C4B 120.3(3) . . ?
C8B C7B C4B 120.2(3) . . ?
C12C C7C C8C 118.7(3) . . ?
C12C C7C C4C 121.3(3) . . ?
C8C C7C C4C 119.7(3) . . ?
C8D C7D C12D 118.4(4) . . ?
C8D C7D C4D 120.7(3) . . ?
C12D C7D C4D 121.0(4) . . ?
C9A C8A C7A 122.0(4) . . ?
C9A C8A H8A 119.0 . . ?
C7A C8A H8A 119.0 . . ?
C7B C8B C9B 119.7(4) . . ?
C7B C8B H8B 120.2 . . ?
C9B C8B H8B 120.2 . . ?
C9C C8C C7C 120.5(3) . . ?
C9C C8C H8C 119.7 . . ?
C7C C8C H8C 119.7 . . ?
C7D C8D C9D 121.4(5) . . ?
C7D C8D H8D 119.3 . . ?
C9D C8D H8D 119.3 . . ?
C8A C9A C10A 119.3(4) . . ?
C8A C9A H9A 120.4 . . ?
C10A C9A H9A 120.4 . . ?
C10B C9B C8B 120.3(4) . . ?
C10B C9B H9B 119.9 . . ?
C8B C9B H9B 119.9 . . ?
C10C C9C C8C 120.3(3) . . ?
C10C C9C H9C 119.8 . . ?
C8C C9C H9C 119.8 . . ?
C10D C9D C8D 118.4(5) . . ?
C10D C9D H9D 120.8 . . ?
C8D C9D H9D 120.8 . . ?
C9A C10A C11A 120.5(3) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
C9B C10B C11B 120.6(4) . . ?
C9B C10B H10B 119.7 . . ?
C11B C10B H10B 119.7 . . ?
C9C C10C C11C 120.2(3) . . ?
C9C C10C H10C 119.9 . . ?
C11C C10C H10C 119.9 . . ?
C9D C10D C11D 122.4(5) . . ?
C9D C10D H10D 118.8 . . ?
C11D C10D H10D 118.8 . . ?
C12A C11A C10A 119.6(4) . . ?
C12A C11A H11A 120.2 . . ?
C10A C11A H11A 120.2 . . ?
C12B C11B C10B 118.9(4) . . ?
C12B C11B H11B 120.5 . . ?
C10B C11B H11B 120.5 . . ?
C10C C11C C12C 119.8(3) . . ?
C10C C11C H11C 120.1 . . ?
C12C C11C H11C 120.1 . . ?
C10D C11D C12D 118.2(5) . . ?
C10D C11D H11D 120.9 . . ?
C12D C11D H11D 120.9 . . ?
C11A C12A C7A 120.3(4) . . ?
C11A C12A H12A 119.9 . . ?
C7A C12A H12A 119.9 . . ?
C7B C12B C11B 121.2(4) . . ?
C7B C12B H12B 119.4 . . ?
C11B C12B H12B 119.4 . . ?
C11C C12C C7C 120.4(3) . . ?
C11C C12C H12C 119.8 . . ?
C7C C12C H12C 119.8 . . ?
C11D C12D C7D 121.2(5) . . ?
C11D C12D H12D 119.4 . . ?
C7D C12D H12D 119.4 . . ?
C14A C13A C18A 118.7(3) . . ?
C14A C13A C5A 121.3(3) . . ?
C18A C13A C5A 119.9(3) . . ?
C18B C13B C14B 118.1(3) . . ?
C18B C13B C5B 120.9(3) . . ?
C14B C13B C5B 121.0(3) . . ?
C18C C13C C14C 118.1(3) . . ?
C18C C13C C5C 120.7(4) . . ?
C14C C13C C5C 121.1(3) . . ?
C14D C13D C18D 118.6(3) . . ?
C14D C13D C5D 120.5(3) . . ?
C18D C13D C5D 120.9(4) . . ?
C15A C14A C13A 119.3(4) . . ?
C15A C14A H14A 120.4 . . ?
C13A C14A H14A 120.4 . . ?
C15B C14B C13B 120.9(3) . . ?
C15B C14B H14B 119.5 . . ?
C13B C14B H14B 119.5 . . ?
C13C C14C C15C 121.2(4) . . ?
C13C C14C H14C 119.4 . . ?
C15C C14C H14C 119.4 . . ?
C13D C14D C15D 120.4(4) . . ?
C13D C14D H14D 119.8 . . ?
C15D C14D H14D 119.8 . . ?
C16A C15A C14A 120.9(4) . . ?
C16A C15A H15A 119.6 . . ?
C14A C15A H15A 119.6 . . ?
C14B C15B C16B 120.6(3) . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B H15B 119.7 . . ?
C16C C15C C14C 119.0(5) . . ?
C16C C15C H15C 120.5 . . ?
C14C C15C H15C 120.5 . . ?
C16D C15D C14D 119.8(4) . . ?
C16D C15D H15D 120.1 . . ?
C14D C15D H15D 120.1 . . ?
C17A C16A C15A 121.0(4) . . ?
C17A C16A H16A 119.5 . . ?
C15A C16A H16A 119.5 . . ?
C17B C16B C15B 119.4(3) . . ?
C17B C16B H16B 120.3 . . ?
C15B C16B H16B 120.3 . . ?
C17C C16C C15C 120.8(4) . . ?
C17C C16C H16C 119.6 . . ?
C15C C16C H16C 119.6 . . ?
C17D C16D C15D 120.1(4) . . ?
C17D C16D H16D 120.0 . . ?
C15D C16D H16D 120.0 . . ?
C16A C17A C18A 119.5(4) . . ?
C16A C17A H17A 120.3 . . ?
C18A C17A H17A 120.3 . . ?
C16B C17B C18B 120.1(3) . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C16C C17C C18C 119.6(4) . . ?
C16C C17C H17C 120.2 . . ?
C18C C17C H17C 120.2 . . ?
C16D C17D C18D 120.5(4) . . ?
C16D C17D H17D 119.8 . . ?
C18D C17D H17D 119.8 . . ?
C17A C18A C13A 120.7(4) . . ?
C17A C18A H18A 119.7 . . ?
C13A C18A H18A 119.7 . . ?
C13B C18B C17B 120.9(3) . . ?
C13B C18B H18B 119.6 . . ?
C17B C18B H18B 119.6 . . ?
C17C C18C C13C 121.2(4) . . ?
C17C C18C H18C 119.4 . . ?
C13C C18C H18C 119.4 . . ?
C13D C18D C17D 120.7(4) . . ?
C13D C18D H18D 119.7 . . ?
C17D C18D H18D 119.7 . . ?
C2A N1A C5A 108.8(3) . . ?
C2A N1A H1A 130(3) . . ?
C5A N1A H1A 121(3) . . ?
C2B N1B C5B 108.6(3) . . ?
C2B N1B H1B 127(3) . . ?
C5B N1B H1B 123(3) . . ?
C2C N1C C5C 109.3(3) . . ?
C2C N1C H1C 121(3) . . ?
C5C N1C H1C 130(3) . . ?
C2D N1D C5D 108.8(3) . . ?
C2D N1D H1D 124(3) . . ?
C5D N1D H1D 126(3) . . ?
C2A N3A C4A 106.3(3) . . ?
C2A N3A Cu1 126.5(2) . . ?
C4A N3A Cu1 126.4(2) . . ?
C2B N3B C4B 106.2(3) . . ?
C2B N3B Cu1 125.5(2) . . ?
C4B N3B Cu1 128.2(2) . . ?
C2C N3C C4C 106.6(3) . . ?
C2C N3C Cu2 125.8(2) . . ?
C4C N3C Cu2 127.4(2) . . ?
C2D N3D C4D 106.6(3) . . ?
C2D N3D Cu2 125.8(2) . . ?
C4D N3D Cu2 127.3(2) . . ?
N3A Cu1 N3B 94.93(11) . . ?
N3A Cu1 Cl1 145.50(9) . . ?
N3B Cu1 Cl1 95.67(8) . . ?
N3A Cu1 Cl2 94.56(8) . . ?
N3B Cu1 Cl2 141.48(8) . . ?
Cl1 Cu1 Cl2 97.27(4) . . ?
N3D Cu2 N3C 95.24(11) . . ?
N3D Cu2 Cl3 142.95(9) . . ?
N3C Cu2 Cl3 95.79(8) . . ?
N3D Cu2 Cl4 96.25(8) . . ?
N3C Cu2 Cl4 142.30(9) . . ?
Cl3 Cu2 Cl4 96.29(3) . . ?
O1 C19 C20 119.6(6) . . ?
O1 C19 C21 124.5(6) . . ?
C20 C19 C21 115.8(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 C23 119.5(8) . . ?
O2 C22 C24 121.7(7) . . ?
C23 C22 C24 118.6(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.075

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 0.250 0.750 0.759 398 54 ' '
2 0.750 0.250 0.240 398 54 ' '


_vrf_PLAT041_8                   
;
RESPONSE: The missing (not located by a difference synthesis) H-atoms 
of the O3 crystallization water molecule have been included 
in the sum and moiety formula and the Mr, Dx and F(000) have been 
modified accordingly. These modifications account for the differences 
detected in the relevant data items.
;

_vrf_PLAT042_8                   
;
RESPONSE: See comment above
;

_vrf_PLAT045_8                   
;
RESPONSE: There are two independent molecules in the asymmetric unit (Z'=2), 
and a total of 16 molecules in the unitcell (Pccn, Z=8). 
Presumably, due to the position of the two independent molecules in the 
unitcell, the program cannot wok out a proper Z.
;

_vrf_FORMU01_8                   
;
RESPONSE: See comment above for PLAT041 ALERT.
;

_vrf_PLAT605_8                   
;
RESPONSE: The structure contains an area of disordered crystallization 
hexane molecule; attemps to model it with a chemically reasonable 
geometry were unsuccessful. Therefore, the SQUEEZE procedure of PLATON 
(van der Sluis & Spek, 1990; Spek, 2001) was employed to remove 
the contribution of the electron density associated with those 
solvent molecules from the intensity data. The solvent-free model 
and intensity data were used for the final results reported here.  
;

# ===END  
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1407579'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H36 Cl Cu N6, Cl 0.60(H2 O)'
_chemical_formula_sum            'C45 H37.20 Cl2 Cu N6 O0.60'
_chemical_formula_weight         806.05

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   16.2205(7)
_cell_length_b                   17.8175(6)
_cell_length_c                   26.7171(6)
_cell_angle_alpha                73.031(3)
_cell_angle_beta                 84.929(3)
_cell_angle_gamma                68.555(4)
_cell_volume                     6872.6(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28504
_cell_measurement_theta_min      2.8808
_cell_measurement_theta_max      28.8940

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2502
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8150
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics, implemented 
in SCALE3 ABSPACK scaling algorithm (CrysAlisPro, Agilent Technologies,
Version 1.171.34.49)
;
_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26894
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         26.00
_reflns_number_total             26894
_reflns_number_gt                19237
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlis RED (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent Technologies, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1030P)²] 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         26894
_refine_ls_number_parameters     1599
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.962
_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
C2A C 0.8463(2) 0.95324(19) 0.49967(11) 0.0247(7) Uani 1 1 d . . .
H2A H 0.9046 0.9171 0.5078 0.030 Uiso 1 1 calc R . .
C2B C 0.7772(2) 0.91620(18) 0.63765(11) 0.0237(6) Uani 1 1 d . . .
H2B H 0.7253 0.9442 0.6174 0.028 Uiso 1 1 calc R . .
C2C C 0.9660(2) 1.07692(18) 0.63957(11) 0.0236(6) Uani 1 1 d . . .
H2C H 1.0089 1.0765 0.6140 0.028 Uiso 1 1 calc R . .
C2D C 0.33041(19) 1.15702(19) 0.71410(13) 0.0279(7) Uani 1 1 d . A .
H2D H 0.3001 1.1291 0.7032 0.033 Uiso 1 1 calc R . .
C2E C 0.46392(19) 0.94554(19) 0.80139(12) 0.0269(7) Uani 1 1 d . . .
H2E H 0.4602 0.9750 0.7661 0.032 Uiso 1 1 calc R . .
C2F C 0.1799(2) 1.0259(2) 0.89773(13) 0.0358(8) Uani 1 1 d . . .
H2F H 0.1692 1.0719 0.9105 0.043 Uiso 1 1 calc R . .
C2G C 1.01220(19) 0.77570(17) 0.08097(11) 0.0225(6) Uani 1 1 d . . .
H2G H 1.0490 0.7888 0.0991 0.027 Uiso 1 1 calc R . .
C2H C 1.0025(2) 0.71809(17) 0.21192(12) 0.0257(7) Uani 1 1 d . . .
H2H H 0.9478 0.7408 0.1947 0.031 Uiso 1 1 calc R . .
C2I C 1.1914(2) 0.43649(18) 0.19834(12) 0.0281(7) Uani 1 1 d . . .
H2I H 1.2219 0.4346 0.1673 0.034 Uiso 1 1 calc R . .
C4A C 0.72029(19) 1.05478(19) 0.49679(11) 0.0237(6) Uani 1 1 d . . .
C4B C 0.91244(19) 0.87626(18) 0.66558(11) 0.0211(6) Uani 1 1 d . . .
C4C C 0.84512(18) 1.07385(17) 0.68048(11) 0.0199(6) Uani 1 1 d . . .
C4D C 0.3958(2) 1.1984(2) 0.76177(14) 0.0418(9) Uani 1 1 d D . .
C4E C 0.4400(2) 0.9124(2) 0.88474(12) 0.0303(7) Uani 1 1 d . . .
C4F C 0.2289(2) 0.93648(19) 0.85150(12) 0.0283(7) Uani 1 1 d . . .
C4G C 0.93817(19) 0.71005(17) 0.05829(11) 0.0195(6) Uani 1 1 d . . .
C4H C 1.1419(2) 0.64782(19) 0.23268(12) 0.0292(7) Uani 1 1 d . . .
C4I C 1.0927(2) 0.47521(18) 0.25494(11) 0.0252(7) Uani 1 1 d . . .
C5A C 0.71205(19) 1.01181(19) 0.46378(11) 0.0232(6) Uani 1 1 d . . .
C5B C 0.8717(2) 0.82928(18) 0.70126(11) 0.0225(6) Uani 1 1 d . . .
C5C C 0.89695(19) 1.08469(17) 0.71376(11) 0.0210(6) Uani 1 1 d . . .
C5D C 0.3966(2) 1.2454(2) 0.71145(19) 0.0493(11) Uani 1 1 d D A .
C5E C 0.5057(2) 0.84425(19) 0.87483(12) 0.0262(7) Uani 1 1 d . . .
C5F C 0.1755(2) 0.9081(2) 0.88876(12) 0.0309(7) Uani 1 1 d . . .
C5G C 0.92194(19) 0.78563(17) 0.02004(11) 0.0205(6) Uani 1 1 d . . .
C5H C 1.1058(2) 0.68742(18) 0.27067(12) 0.0299(7) Uani 1 1 d . . .
C5I C 1.1568(2) 0.40144(18) 0.28065(12) 0.0283(7) Uani 1 1 d . . .
C7A C 0.6542(2) 1.1310(2) 0.50842(12) 0.0293(7) Uani 1 1 d . . .
C7B C 1.0037(2) 0.87457(18) 0.66357(11) 0.0228(6) Uani 1 1 d . . .
C7C C 0.75505(19) 1.06954(18) 0.68825(11) 0.0210(6) Uani 1 1 d . . .
C71 C 0.4322(8) 1.1785(7) 0.8190(3) 0.049(4) Uani 0.373(9) 1 d PGDU A 1
C81 C 0.5082(8) 1.1102(7) 0.8393(4) 0.061(4) Uani 0.373(9) 1 d PGU A 1
H81 H 0.5357 1.0713 0.8207 0.073 Uiso 0.373(9) 1 calc PR A 1
C91 C 0.5430(7) 1.1001(7) 0.8876(4) 0.072(4) Uani 0.373(9) 1 d PGU A 1
H91 H 0.5938 1.0544 0.9012 0.086 Uiso 0.373(9) 1 calc PR A 1
C101 C 0.5018(6) 1.1582(9) 0.9155(3) 0.084(4) Uani 0.373(9) 1 d PGU A 1
H101 H 0.5251 1.1515 0.9478 0.101 Uiso 0.373(9) 1 calc PR A 1
C111 C 0.4258(6) 1.2266(9) 0.8951(4) 0.095(5) Uani 0.373(9) 1 d PGU A 1
H111 H 0.3983 1.2655 0.9138 0.114 Uiso 0.373(9) 1 calc PR A 1
C121 C 0.3910(6) 1.2367(7) 0.8469(4) 0.078(5) Uani 0.373(9) 1 d PGU A 1
H121 H 0.3401 1.2824 0.8332 0.094 Uiso 0.373(9) 1 calc PR A 1
C72 C 0.4283(5) 1.2118(4) 0.8067(2) 0.050(2) Uani 0.627(9) 1 d PGDU A 2
C82 C 0.4916(5) 1.1423(4) 0.8388(2) 0.058(2) Uani 0.627(9) 1 d PGU A 2
H82 H 0.5130 1.0915 0.8304 0.070 Uiso 0.627(9) 1 calc PR A 2
C92 C 0.5230(5) 1.1486(5) 0.8836(2) 0.080(3) Uani 0.627(9) 1 d PGU A 2
H92 H 0.5653 1.1021 0.9052 0.095 Uiso 0.627(9) 1 calc PR A 2
C102 C 0.4911(4) 1.2245(6) 0.8962(2) 0.088(3) Uani 0.627(9) 1 d PGU A 2
H102 H 0.5121 1.2288 0.9262 0.106 Uiso 0.627(9) 1 calc PR A 2
C112 C 0.4278(4) 1.2940(5) 0.8641(3) 0.095(4) Uani 0.627(9) 1 d PGU A 2
H112 H 0.4065 1.3448 0.8725 0.114 Uiso 0.627(9) 1 calc PR A 2
C122 C 0.3964(4) 1.2877(5) 0.8193(3) 0.071(3) Uani 0.627(9) 1 d PGU A 2
H122 H 0.3541 1.3342 0.7977 0.085 Uiso 0.627(9) 1 calc PR A 2
C131 C 0.4489(9) 1.3000(7) 0.7023(6) 0.049(4) Uani 0.349(10) 1 d PGDU A 1
C141 C 0.5047(9) 1.3077(8) 0.7355(6) 0.076(4) Uani 0.349(10) 1 d PGU A 1
H141 H 0.5166 1.2719 0.7693 0.091 Uiso 0.349(10) 1 calc PR A 1
C151 C 0.5427(10) 1.3690(9) 0.7182(7) 0.098(5) Uani 0.349(10) 1 d PGU A 1
H151 H 0.5800 1.3741 0.7405 0.117 Uiso 0.349(10) 1 calc PR A 1
C161 C 0.5249(12) 1.4226(9) 0.6677(7) 0.099(5) Uani 0.349(10) 1 d PGU A 1
H161 H 0.5503 1.4636 0.6562 0.119 Uiso 0.349(10) 1 calc PR A 1
C171 C 0.4690(13) 1.4149(9) 0.6345(6) 0.116(5) Uani 0.349(10) 1 d PGU A 1
H171 H 0.4571 1.4507 0.6006 0.140 Uiso 0.349(10) 1 calc PR A 1
C181 C 0.4311(11) 1.3536(8) 0.6517(5) 0.088(5) Uani 0.349(10) 1 d PGU A 1
H181 H 0.3937 1.3484 0.6295 0.106 Uiso 0.349(10) 1 calc PR A 1
C132 C 0.4237(4) 1.3204(4) 0.6805(3) 0.043(2) Uani 0.651(10) 1 d PGU A 2
C142 C 0.4884(5) 1.3336(4) 0.7041(3) 0.077(3) Uani 0.651(10) 1 d PGU A 2
H142 H 0.5131 1.2977 0.7363 0.092 Uiso 0.651(10) 1 calc PR A 2
C152 C 0.5162(5) 1.4003(5) 0.6793(4) 0.104(3) Uani 0.651(10) 1 d PGU A 2
H152 H 0.5594 1.4091 0.6951 0.125 Uiso 0.651(10) 1 calc PR A 2
C162 C 0.4793(6) 1.4539(4) 0.6311(4) 0.106(3) Uani 0.651(10) 1 d PGU A 2
H162 H 0.4978 1.4985 0.6145 0.127 Uiso 0.651(10) 1 calc PR A 2
C172 C 0.4146(5) 1.4407(3) 0.6075(3) 0.090(3) Uani 0.651(10) 1 d PGU A 2
H172 H 0.3899 1.4766 0.5752 0.109 Uiso 0.651(10) 1 calc PR A 2
C182 C 0.3868(5) 1.3740(3) 0.6323(2) 0.060(2) Uani 0.651(10) 1 d PGU A 2
H182 H 0.3436 1.3652 0.6165 0.072 Uiso 0.651(10) 1 calc PR A 2
C7E C 0.3944(2) 0.9239(3) 0.93383(14) 0.0439(10) Uani 1 1 d . . .
C7F C 0.28147(19) 0.89702(19) 0.81190(12) 0.0265(7) Uani 1 1 d . . .
C7G C 0.90238(19) 0.64332(17) 0.06334(11) 0.0212(6) Uani 1 1 d . . .
C7H C 1.2321(2) 0.5912(2) 0.22759(15) 0.0389(8) Uani 1 1 d . . .
C7I C 1.0111(2) 0.52597(18) 0.27540(12) 0.0303(7) Uani 1 1 d . . .
C8A C 0.6779(2) 1.1996(2) 0.50588(15) 0.0403(9) Uani 1 1 d . . .
H8A H 0.7360 1.1967 0.4990 0.048 Uiso 1 1 calc R . .
C8B C 1.0475(2) 0.87986(19) 0.61601(11) 0.0248(7) Uani 1 1 d . . .
H8B H 1.0189 0.8829 0.5864 0.030 Uiso 1 1 calc R . .
C8C C 0.68844(19) 1.12197(19) 0.65155(11) 0.0240(6) Uani 1 1 d . . .
H8C H 0.7011 1.1581 0.6215 0.029 Uiso 1 1 calc R . .
C8E C 0.3797(3) 0.9992(3) 0.94640(16) 0.0608(13) Uani 1 1 d . . .
H8E H 0.4022 1.0389 0.9257 0.073 Uiso 1 1 calc R . .
C8F C 0.2830(2) 0.9450(2) 0.76034(12) 0.0302(7) Uani 1 1 d . . .
H8F H 0.2497 1.0022 0.7505 0.036 Uiso 1 1 calc R . .
C8G C 0.8538(2) 0.62159(18) 0.10700(12) 0.0253(7) Uani 1 1 d . . .
H8G H 0.8442 0.6491 0.1328 0.030 Uiso 1 1 calc R . .
C8H C 1.2732(3) 0.5995(3) 0.17929(19) 0.0603(12) Uani 1 1 d . . .
H8H H 1.2438 0.6420 0.1501 0.072 Uiso 1 1 calc R . .
C8I C 0.9316(2) 0.5612(2) 0.24672(15) 0.0424(9) Uani 1 1 d . . .
H8I H 0.9300 0.5522 0.2143 0.051 Uiso 1 1 calc R . .
C9A C 0.6140(3) 1.2728(3) 0.51374(18) 0.0559(11) Uani 1 1 d . . .
H9A H 0.6296 1.3188 0.5119 0.067 Uiso 1 1 calc R . .
C9B C 1.1334(2) 0.8807(2) 0.61232(12) 0.0314(7) Uani 1 1 d . . .
H9B H 1.1615 0.8847 0.5803 0.038 Uiso 1 1 calc R . .
C9C C 0.6028(2) 1.1212(2) 0.65905(12) 0.0293(7) Uani 1 1 d . . .
H9C H 0.5582 1.1571 0.6344 0.035 Uiso 1 1 calc R . .
C9E C 0.3303(3) 1.0128(4) 0.9910(2) 0.0829(18) Uani 1 1 d U . .
H9E H 0.3195 1.0622 0.9999 0.099 Uiso 1 1 calc R . .
C9F C 0.3343(2) 0.9075(2) 0.72370(13) 0.0350(8) Uani 1 1 d . . .
H9F H 0.3353 0.9397 0.6894 0.042 Uiso 1 1 calc R . .
C9G C 0.8194(2) 0.55881(19) 0.11222(13) 0.0318(7) Uani 1 1 d . . .
H9G H 0.7875 0.5439 0.1417 0.038 Uiso 1 1 calc R . .
C9H C 1.3585(4) 0.5441(4) 0.1746(3) 0.0919(19) Uani 1 1 d . . .
H9H H 1.3859 0.5493 0.1423 0.110 Uiso 1 1 calc R . .
C9I C 0.8550(3) 0.6097(2) 0.2662(2) 0.0619(13) Uani 1 1 d . . .
H9I H 0.8023 0.6334 0.2468 0.074 Uiso 1 1 calc R . .
C10A C 0.5280(3) 1.2770(3) 0.52418(17) 0.0594(12) Uani 1 1 d . . .
H10A H 0.4857 1.3259 0.5293 0.071 Uiso 1 1 calc R . .
C10B C 1.1768(2) 0.8755(2) 0.65620(13) 0.0345(8) Uani 1 1 d . . .
H10B H 1.2340 0.8763 0.6538 0.041 Uiso 1 1 calc R . .
C10C C 0.5845(2) 1.0668(2) 0.70341(12) 0.0304(7) Uani 1 1 d . . .
H10C H 0.5273 1.0662 0.7086 0.037 Uiso 1 1 calc R . .
C10E C 0.2974(4) 0.9522(5) 1.0219(2) 0.103(2) Uani 1 1 d U . .
H10E H 0.2642 0.9621 1.0511 0.124 Uiso 1 1 calc R . .
C10F C 0.3835(2) 0.8232(2) 0.73781(14) 0.0401(9) Uani 1 1 d . . .
H10F H 0.4184 0.7985 0.7133 0.048 Uiso 1 1 calc R . .
C10G C 0.8325(2) 0.5185(2) 0.07357(14) 0.0330(8) Uani 1 1 d . . .
H10G H 0.8089 0.4770 0.0770 0.040 Uiso 1 1 calc R . .
C10H C 1.4025(3) 0.4807(4) 0.2187(3) 0.100(2) Uani 1 1 d . . .
H10H H 1.4592 0.4436 0.2156 0.120 Uiso 1 1 calc R . .
C10I C 0.8571(3) 0.6226(3) 0.3144(2) 0.0696(15) Uani 1 1 d . . .
H10I H 0.8059 0.6554 0.3274 0.084 Uiso 1 1 calc R . .
C11A C 0.5042(3) 1.2083(3) 0.52718(14) 0.0475(10) Uani 1 1 d . . .
H11A H 0.4460 1.2114 0.5342 0.057 Uiso 1 1 calc R . .
C11B C 1.1341(2) 0.8690(2) 0.70391(12) 0.0332(8) Uani 1 1 d . . .
H11B H 1.1635 0.8648 0.7336 0.040 Uiso 1 1 calc R . .
C11C C 0.6505(2) 1.0134(2) 0.74008(12) 0.0277(7) Uani 1 1 d . . .
H11C H 0.6377 0.9768 0.7698 0.033 Uiso 1 1 calc R . .
C11E C 0.3135(3) 0.8773(4) 1.00967(17) 0.0830(18) Uani 1 1 d . . .
H11E H 0.2917 0.8371 1.0306 0.100 Uiso 1 1 calc R . .
C11F C 0.3812(2) 0.7752(2) 0.78829(14) 0.0388(8) Uani 1 1 d . . .
H11F H 0.4135 0.7179 0.7977 0.047 Uiso 1 1 calc R . .
C11G C 0.8803(2) 0.5394(2) 0.03014(13) 0.0326(8) Uani 1 1 d . . .
H11G H 0.8890 0.5120 0.0043 0.039 Uiso 1 1 calc R . .
C11H C 1.3634(3) 0.4731(3) 0.2658(3) 0.0798(18) Uani 1 1 d . . .
H11H H 1.3936 0.4311 0.2950 0.096 Uiso 1 1 calc R . .
C11I C 0.9348(3) 0.5871(2) 0.34314(17) 0.0582(12) Uani 1 1 d . . .
H11I H 0.9356 0.5949 0.3760 0.070 Uiso 1 1 calc R . .
C12A C 0.5669(2) 1.1356(2) 0.51973(12) 0.0360(8) Uani 1 1 d . . .
H12A H 0.5511 1.0894 0.5222 0.043 Uiso 1 1 calc R . .
C12B C 1.0489(2) 0.8689(2) 0.70776(11) 0.0273(7) Uani 1 1 d . . .
H12B H 1.0211 0.8650 0.7399 0.033 Uiso 1 1 calc R . .
C12C C 0.73650(19) 1.01447(19) 0.73244(11) 0.0240(6) Uani 1 1 d . . .
H12C H 0.7812 0.9783 0.7569 0.029 Uiso 1 1 calc R . .
C12E C 0.3625(2) 0.8634(3) 0.96591(14) 0.0547(11) Uani 1 1 d U . .
H12E H 0.3744 0.8132 0.9578 0.066 Uiso 1 1 calc R . .
C12F C 0.3307(2) 0.8123(2) 0.82517(13) 0.0334(8) Uani 1 1 d . . .
H12F H 0.3301 0.7796 0.8593 0.040 Uiso 1 1 calc R . .
C12G C 0.9156(2) 0.60126(19) 0.02482(12) 0.0277(7) Uani 1 1 d . . .
H12G H 0.9483 0.6149 -0.0045 0.033 Uiso 1 1 calc R . .
C12H C 1.2786(3) 0.5276(2) 0.27075(19) 0.0517(11) Uani 1 1 d . . .
H12H H 1.2522 0.5217 0.3033 0.062 Uiso 1 1 calc R . .
C12I C 1.0113(3) 0.5402(2) 0.32382(14) 0.0396(9) Uani 1 1 d . . .
H12I H 1.0637 0.5177 0.3434 0.047 Uiso 1 1 calc R . .
C13A C 0.6390(2) 1.0221(2) 0.43052(11) 0.0245(7) Uani 1 1 d . . .
C13B C 0.9036(2) 0.76128(19) 0.75016(12) 0.0273(7) Uani 1 1 d . . .
C13C C 0.8816(2) 1.09902(17) 0.76601(11) 0.0215(6) Uani 1 1 d . . .
C13E C 0.5590(2) 0.7601(2) 0.90698(13) 0.0309(7) Uani 1 1 d . . .
C13F C 0.1451(2) 0.8369(2) 0.89884(12) 0.0323(8) Uani 1 1 d . . .
C13G C 0.86854(19) 0.82439(18) -0.02840(11) 0.0231(6) Uani 1 1 d . . .
C13H C 1.1405(3) 0.69127(19) 0.31846(13) 0.0372(9) Uani 1 1 d . . .
C13I C 1.1686(3) 0.34854(19) 0.33523(12) 0.0370(8) Uani 1 1 d . . .
C14A C 0.5777(2) 1.1003(2) 0.40773(11) 0.0262(7) Uani 1 1 d . . .
H14A H 0.5831 1.1477 0.4129 0.031 Uiso 1 1 calc R . .
C14B C 0.9864(2) 0.6989(2) 0.75295(14) 0.0349(8) Uani 1 1 d . . .
H14B H 1.0231 0.7005 0.7241 0.042 Uiso 1 1 calc R . .
C14C C 0.7963(2) 1.13833(18) 0.78136(12) 0.0251(7) Uani 1 1 d . . .
H14C H 0.7486 1.1559 0.7585 0.030 Uiso 1 1 calc R . .
C14E C 0.5817(2) 0.7483(2) 0.95862(13) 0.0340(8) Uani 1 1 d . . .
H14E H 0.5605 0.7927 0.9736 0.041 Uiso 1 1 calc R . .
C14F C 0.1120(2) 0.8217(2) 0.85776(14) 0.0394(8) Uani 1 1 d . . .
H14F H 0.1106 0.8560 0.8239 0.047 Uiso 1 1 calc R . .
C14G C 0.7940(2) 0.80554(19) -0.03445(12) 0.0293(7) Uani 1 1 d . . .
H14G H 0.7782 0.7670 -0.0075 0.035 Uiso 1 1 calc R . .
C14H C 1.2276(3) 0.6865(2) 0.32137(16) 0.0493(11) Uani 1 1 d . . .
H14H H 1.2655 0.6786 0.2936 0.059 Uiso 1 1 calc R . .
C14I C 1.0992(3) 0.3314(2) 0.36285(14) 0.0474(10) Uani 1 1 d . . .
H14I H 1.0429 0.3542 0.3474 0.057 Uiso 1 1 calc R . .
C15A C 0.5080(2) 1.1094(2) 0.37718(12) 0.0303(7) Uani 1 1 d . . .
H15A H 0.4665 1.1625 0.3627 0.036 Uiso 1 1 calc R . .
C15B C 1.0149(3) 0.6336(2) 0.79893(16) 0.0479(10) Uani 1 1 d . . .
H15B H 1.0706 0.5920 0.8005 0.057 Uiso 1 1 calc R . .
C15C C 0.7817(2) 1.1517(2) 0.83069(12) 0.0314(7) Uani 1 1 d . . .
H15C H 0.7245 1.1781 0.8407 0.038 Uiso 1 1 calc R . .
C15E C 0.6366(2) 0.6692(2) 0.98768(15) 0.0430(9) Uani 1 1 d . . .
H15E H 0.6521 0.6607 1.0221 0.052 Uiso 1 1 calc R . .
C15F C 0.0812(3) 0.7559(2) 0.86712(15) 0.0471(10) Uani 1 1 d . . .
H15F H 0.0598 0.7460 0.8394 0.057 Uiso 1 1 calc R . .
C15G C 0.7437(2) 0.8441(2) -0.08052(13) 0.0375(8) Uani 1 1 d . . .
H15G H 0.6945 0.8312 -0.0844 0.045 Uiso 1 1 calc R . .
C15H C 1.2579(3) 0.6941(2) 0.3674(2) 0.0614(13) Uani 1 1 d . . .
H15H H 1.3164 0.6894 0.3704 0.074 Uiso 1 1 calc R . .
C15I C 1.1131(4) 0.2793(3) 0.41451(17) 0.0656(13) Uani 1 1 d . . .
H15I H 1.0665 0.2672 0.4335 0.079 Uiso 1 1 calc R . .
C16A C 0.4997(2) 1.0403(2) 0.36815(12) 0.0311(7) Uani 1 1 d . . .
H16A H 0.4529 1.0467 0.3476 0.037 Uiso 1 1 calc R . .
C16B C 0.9615(3) 0.6301(2) 0.84186(16) 0.0512(11) Uani 1 1 d . . .
H16B H 0.9805 0.5862 0.8723 0.061 Uiso 1 1 calc R . .
C16C C 0.8529(2) 1.1254(2) 0.86501(12) 0.0330(8) Uani 1 1 d . . .
H16C H 0.8434 1.1334 0.8982 0.040 Uiso 1 1 calc R . .
C16E C 0.6680(2) 0.6035(2) 0.96539(15) 0.0431(9) Uani 1 1 d . . .
H16E H 0.7058 0.5512 0.9846 0.052 Uiso 1 1 calc R . .
C16F C 0.0821(3) 0.7052(2) 0.91697(16) 0.0467(10) Uani 1 1 d U . .
H16F H 0.0607 0.6616 0.9231 0.056 Uiso 1 1 calc R . .
C16G C 0.7669(2) 0.9020(2) -0.12070(13) 0.0387(8) Uani 1 1 d . . .
H16G H 0.7321 0.9290 -0.1511 0.046 Uiso 1 1 calc R . .
C16H C 1.2000(4) 0.7085(3) 0.40768(19) 0.0686(15) Uani 1 1 d . . .
H16H H 1.2195 0.7156 0.4371 0.082 Uiso 1 1 calc R . .
C16I C 1.1976(4) 0.2462(3) 0.43683(17) 0.0735(15) Uani 1 1 d . . .
H16I H 1.2066 0.2126 0.4713 0.088 Uiso 1 1 calc R . .
C17A C 0.5610(2) 0.9620(2) 0.38955(12) 0.0323(7) Uani 1 1 d . . .
H17A H 0.5561 0.9152 0.3830 0.039 Uiso 1 1 calc R . .
C17B C 0.8795(3) 0.6926(3) 0.83912(14) 0.0509(11) Uani 1 1 d . . .
H17B H 0.8433 0.6906 0.8681 0.061 Uiso 1 1 calc R . .
C17C C 0.9375(2) 1.0876(2) 0.84951(12) 0.0341(8) Uani 1 1 d . . .
H17C H 0.9851 1.0709 0.8723 0.041 Uiso 1 1 calc R . .
C17E C 0.6438(2) 0.6149(2) 0.91508(15) 0.0408(9) Uani 1 1 d . . .
H17E H 0.6639 0.5699 0.9006 0.049 Uiso 1 1 calc R . .
C17F C 0.1148(2) 0.7192(2) 0.95813(15) 0.0502(11) Uani 1 1 d U . .
H17F H 0.1163 0.6844 0.9919 0.060 Uiso 1 1 calc R . .
C17G C 0.8414(2) 0.9196(2) -0.11573(12) 0.0314(7) Uani 1 1 d . . .
H17G H 0.8579 0.9571 -0.1432 0.038 Uiso 1 1 calc R . .
C17H C 1.1157(4) 0.7122(3) 0.40524(17) 0.0636(13) Uani 1 1 d . . .
H17H H 1.0780 0.7208 0.4330 0.076 Uiso 1 1 calc R . .
C17I C 1.2682(4) 0.2614(3) 0.40973(17) 0.0636(13) Uani 1 1 d . . .
H17I H 1.3244 0.2382 0.4252 0.076 Uiso 1 1 calc R . .
C18A C 0.6306(2) 0.9521(2) 0.42116(12) 0.0294(7) Uani 1 1 d . . .
H18A H 0.6715 0.8988 0.4360 0.035 Uiso 1 1 calc R . .
C18B C 0.8498(2) 0.7587(2) 0.79382(13) 0.0370(8) Uani 1 1 d . . .
H18B H 0.7945 0.8006 0.7927 0.044 Uiso 1 1 calc R . .
C18C C 0.9527(2) 1.07394(18) 0.80058(12) 0.0252(7) Uani 1 1 d . . .
H18C H 1.0102 1.0481 0.7907 0.030 Uiso 1 1 calc R . .
C18E C 0.5897(2) 0.6930(2) 0.88587(14) 0.0332(8) Uani 1 1 d . . .
H18E H 0.5737 0.7004 0.8517 0.040 Uiso 1 1 calc R . .
C18F C 0.1456(2) 0.7852(2) 0.94919(14) 0.0408(9) Uani 1 1 d . . .
H18F H 0.1667 0.7948 0.9771 0.049 Uiso 1 1 calc R . .
C18G C 0.8914(2) 0.88124(18) -0.06980(11) 0.0255(7) Uani 1 1 d . . .
H18G H 0.9413 0.8937 -0.0665 0.031 Uiso 1 1 calc R . .
C18H C 1.0855(3) 0.7032(2) 0.36059(14) 0.0478(10) Uani 1 1 d . . .
H18H H 1.0277 0.7052 0.3591 0.057 Uiso 1 1 calc R . .
C18I C 1.2537(3) 0.3119(2) 0.35886(14) 0.0466(10) Uani 1 1 d . . .
H18I H 1.3012 0.3220 0.3397 0.056 Uiso 1 1 calc R . .
Cu1 Cu 0.86137(2) 1.036072(19) 0.575240(11) 0.02051(8) Uani 1 1 d . . .
Cu2 Cu 0.30537(2) 1.07806(2) 0.824168(14) 0.03063(9) Uani 1 1 d . . .
Cu3 Cu 1.07338(2) 0.603307(18) 0.146728(12) 0.02182(8) Uani 1 1 d . . .
N1A N 0.79313(15) 0.94758(14) 0.46642(8) 0.0244(5) Uani 1 1 d D . .
H1A H 0.8060(18) 0.9093(13) 0.4506(9) 0.023(8) Uiso 1 1 d D . .
N1B N 0.78582(15) 0.85615(14) 0.68250(9) 0.0243(5) Uani 1 1 d D . .
H1B H 0.7471(14) 0.8345(15) 0.6971(10) 0.022(7) Uiso 1 1 d D . .
N1C N 0.97357(14) 1.08525(14) 0.68697(8) 0.0221(5) Uani 1 1 d D . .
H1C H 1.0151(13) 1.0984(16) 0.6959(10) 0.019(7) Uiso 1 1 d D . .
N1D N 0.35576(17) 1.21724(15) 0.68242(11) 0.0353(6) Uani 1 1 d D . .
H1D H 0.337(3) 1.244(2) 0.6512(7) 0.068(14) Uiso 1 1 d D . .
N1E N 0.51863(15) 0.86792(14) 0.82125(9) 0.0258(5) Uani 1 1 d D . .
H1E H 0.5517(18) 0.8392(17) 0.8013(10) 0.044(10) Uiso 1 1 d D . .
N1F N 0.14694(16) 0.96557(16) 0.91740(10) 0.0356(6) Uani 1 1 d D . .
H1F H 0.1125(18) 0.966(2) 0.9441(8) 0.045(10) Uiso 1 1 d D . .
N1G N 0.96991(14) 0.82497(13) 0.03603(8) 0.0208(5) Uani 1 1 d D . .
H1G H 0.9694(19) 0.8740(9) 0.0215(10) 0.031(8) Uiso 1 1 d D . .
N1H N 1.01765(17) 0.73111(14) 0.25604(9) 0.0285(5) Uani 1 1 d D . .
H1H H 0.9779(16) 0.7557(19) 0.2752(11) 0.047(10) Uiso 1 1 d D . .
N1I N 1.21840(17) 0.37967(14) 0.24392(9) 0.0308(6) Uani 1 1 d D . .
H1I H 1.2581(17) 0.3306(11) 0.2486(14) 0.056(11) Uiso 1 1 d D . .
N3A N 0.80473(14) 1.01722(13) 0.51937(8) 0.0230(5) Uani 1 1 d . . .
N3B N 0.85160(14) 0.93097(14) 0.62554(8) 0.0228(5) Uani 1 1 d . . .
N3C N 0.88906(14) 1.06930(13) 0.63397(8) 0.0212(5) Uani 1 1 d . . .
N3D N 0.35385(15) 1.14219(14) 0.76285(10) 0.0297(5) Uani 1 1 d . A .
N3E N 0.41487(15) 0.97610(14) 0.83831(9) 0.0293(5) Uani 1 1 d . A .
N3F N 0.23056(15) 1.01122(15) 0.85709(9) 0.0316(6) Uani 1 1 d . A .
N3G N 0.99455(14) 0.70521(13) 0.09633(8) 0.0228(5) Uani 1 1 d . . .
N3H N 1.07607(15) 0.66816(13) 0.19561(8) 0.0259(5) Uani 1 1 d . . .
N3I N 1.11564(15) 0.49623(13) 0.20254(8) 0.0254(5) Uani 1 1 d . . .
Cl1 Cl 0.91973(4) 1.12292(4) 0.51759(2) 0.02743(15) Uani 1 1 d . . .
Cl2 Cl 0.21634(5) 1.19352(5) 0.84534(3) 0.04176(19) Uani 1 1 d . A .
Cl3 Cl 1.13631(5) 0.54615(4) 0.08206(3) 0.03240(17) Uani 1 1 d . . .
Cl4 Cl 0.63148(4) 0.79411(4) 0.73701(2) 0.02452(14) Uani 1 1 d . . .
Cl5 Cl 0.87045(5) 0.85914(5) 0.30301(3) 0.03763(18) Uani 1 1 d . . .
Cl6 Cl 0.0000 1.0000 1.0000 0.0263(2) Uani 1 2 d S . .
Cl7 Cl 0.27949(10) 0.27755(10) 0.57173(6) 0.0399(4) Uani 0.50 1 d PD . .
O1 O 0.85147(17) 0.81316(16) 0.42226(10) 0.0599(7) Uani 1 1 d . . .
O2 O 0.2850(10) 0.4248(7) 0.4843(5) 0.166(6) Uani 0.30 1 d PDU . .
O3A O 0.8229(9) 0.4033(8) 0.3539(6) 0.095(4) Uani 0.25 1 d PDU . .
O3B O 0.7683(9) 0.3829(9) 0.3201(6) 0.097(4) Uani 0.25 1 d PDU . .


_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
C2A N3A 1.325(4) . ?
C2A N1A 1.339(4) . ?
C2A H2A 0.9300 . ?
C2B N1B 1.331(4) . ?
C2B N3B 1.321(4) . ?
C2B H2B 0.9300 . ?
C2C N3C 1.330(4) . ?
C2C N1C 1.338(4) . ?
C2C H2C 0.9300 . ?
C2D N3D 1.313(4) . ?
C2D N1D 1.330(4) . ?
C2D H2D 0.9300 . ?
C2E N1E 1.319(4) . ?
C2E N3E 1.327(4) . ?
C2E H2E 0.9300 . ?
C2F N1F 1.326(4) . ?
C2F N3F 1.332(4) . ?
C2F H2F 0.9300 . ?
C2G N3G 1.330(3) . ?
C2G N1G 1.332(3) . ?
C2G H2G 0.9300 . ?
C2H N1H 1.325(4) . ?
C2H N3H 1.328(4) . ?
C2H H2H 0.9300 . ?
C2I N3I 1.321(4) . ?
C2I N1I 1.323(4) . ?
C2I H2I 0.9300 . ?
C4A C5A 1.368(5) . ?
C4A N3A 1.389(4) . ?
C4A C7A 1.488(5) . ?
C4B C5B 1.368(5) . ?
C4B N3B 1.394(3) . ?
C4B C7B 1.467(5) . ?
C4C C5C 1.373(5) . ?
C4C N3C 1.385(3) . ?
C4C C7C 1.484(5) . ?
C4D C5D 1.362(7) . ?
C4D N3D 1.395(4) . ?
C4D C72 1.465(5) . ?
C4D C71 1.581(4) . ?
C4E C5E 1.368(5) . ?
C4E N3E 1.387(4) . ?
C4E C7E 1.478(6) . ?
C4F C5F 1.367(5) . ?
C4F N3F 1.393(4) . ?
C4F C7F 1.476(5) . ?
C4G N3G 1.390(3) . ?
C4G C5G 1.383(5) . ?
C4G C7G 1.472(5) . ?
C4H C5H 1.372(5) . ?
C4H N3H 1.395(4) . ?
C4H C7H 1.464(6) . ?
C4I C5I 1.371(5) . ?
C4I N3I 1.394(4) . ?
C4I C7I 1.467(5) . ?
C5A N1A 1.383(4) . ?
C5A C13A 1.469(5) . ?
C5B N1B 1.385(4) . ?
C5B C13B 1.476(5) . ?
C5C N1C 1.380(3) . ?
C5C C13C 1.475(5) . ?
C5D N1D 1.361(5) . ?
C5D C131 1.468(8) . ?
C5D C132 1.545(8) . ?
C5E N1E 1.389(4) . ?
C5E C13E 1.471(5) . ?
C5F N1F 1.377(4) . ?
C5F C13F 1.471(6) . ?
C5G N1G 1.383(3) . ?
C5G C13G 1.463(5) . ?
C5H N1H 1.382(4) . ?
C5H C13H 1.469(5) . ?
C5I N1I 1.370(4) . ?
C5I C13I 1.472(5) . ?
C7A C8A 1.391(6) . ?
C7A C12A 1.398(6) . ?
C7B C8B 1.395(5) . ?
C7B C12B 1.403(5) . ?
C7C C8C 1.384(5) . ?
C7C C12C 1.387(5) . ?
C71 C81 1.3900 . ?
C71 C121 1.3900 . ?
C81 C91 1.3900 . ?
C81 H81 0.9300 . ?
C91 C101 1.3900 . ?
C91 H91 0.9300 . ?
C101 C111 1.3900 . ?
C101 H101 0.9300 . ?
C111 C121 1.3900 . ?
C111 H111 0.9300 . ?
C121 H121 0.9300 . ?
C72 C82 1.3900 . ?
C72 C122 1.3900 . ?
C82 C92 1.3900 . ?
C82 H82 0.9300 . ?
C92 C102 1.3900 . ?
C92 H92 0.9300 . ?
C102 C112 1.3900 . ?
C102 H102 0.9300 . ?
C112 C122 1.3900 . ?
C112 H112 0.9300 . ?
C122 H122 0.9300 . ?
C131 C141 1.3900 . ?
C131 C181 1.3900 . ?
C141 C151 1.3900 . ?
C141 H141 0.9300 . ?
C151 C161 1.3900 . ?
C151 H151 0.9300 . ?
C161 C171 1.3900 . ?
C161 H161 0.9300 . ?
C171 C181 1.3900 . ?
C171 H171 0.9300 . ?
C181 H181 0.9300 . ?
C132 C142 1.3900 . ?
C132 C182 1.3900 . ?
C142 C152 1.3900 . ?
C142 H142 0.9300 . ?
C152 C162 1.3900 . ?
C152 H152 0.9300 . ?
C162 C172 1.3900 . ?
C162 H162 0.9300 . ?
C172 C182 1.3900 . ?
C172 H172 0.9300 . ?
C182 H182 0.9300 . ?
C7E C12E 1.397(7) . ?
C7E C8E 1.408(7) . ?
C7F C12F 1.377(5) . ?
C7F C8F 1.397(5) . ?
C7G C8G 1.389(5) . ?
C7G C12G 1.400(5) . ?
C7H C8H 1.393(7) . ?
C7H C12H 1.396(6) . ?
C7I C12I 1.389(6) . ?
C7I C8I 1.395(6) . ?
C8A C9A 1.397(6) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.393(5) . ?
C8B H8B 0.9300 . ?
C8C C9C 1.390(5) . ?
C8C H8C 0.9300 . ?
C8E C9E 1.406(8) . ?
C8E H8E 0.9300 . ?
C8F C9F 1.388(5) . ?
C8F H8F 0.9300 . ?
C8G C9G 1.390(5) . ?
C8G H8G 0.9300 . ?
C8H C9H 1.395(8) . ?
C8H H8H 0.9300 . ?
C8I C9I 1.387(7) . ?
C8I H8I 0.9300 . ?
C9A C10A 1.377(7) . ?
C9A H9A 0.9300 . ?
C9B C10B 1.384(5) . ?
C9B H9B 0.9300 . ?
C9C C10C 1.382(5) . ?
C9C H9C 0.9300 . ?
C9E C10E 1.398(11) . ?
C9E H9E 0.9300 . ?
C9F C10F 1.371(6) . ?
C9F H9F 0.9300 . ?
C9G C10G 1.382(6) . ?
C9G H9G 0.9300 . ?
C9H C10H 1.399(11) . ?
C9H H9H 0.9300 . ?
C9I C10I 1.378(8) . ?
C9I H9I 0.9300 . ?
C10A C11A 1.391(7) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.390(5) . ?
C10B H10B 0.9300 . ?
C10C C11C 1.381(5) . ?
C10C H10C 0.9300 . ?
C10E C11E 1.394(11) . ?
C10E H10E 0.9300 . ?
C10F C11F 1.376(6) . ?
C10F H10F 0.9300 . ?
C10G C11G 1.373(6) . ?
C10G H10G 0.9300 . ?
C10H C11H 1.351(11) . ?
C10H H10H 0.9300 . ?
C10I C11I 1.372(8) . ?
C10I H10I 0.9300 . ?
C11A C12A 1.381(6) . ?
C11A H11A 0.9300 . ?
C11B C12B 1.379(5) . ?
C11B H11B 0.9300 . ?
C11C C12C 1.399(5) . ?
C11C H11C 0.9300 . ?
C11E C12E 1.386(7) . ?
C11E H11E 0.9300 . ?
C11F C12F 1.385(6) . ?
C11F H11F 0.9300 . ?
C11G C12G 1.385(5) . ?
C11G H11G 0.9300 . ?
C11H C12H 1.386(7) . ?
C11H H11H 0.9300 . ?
C11I C12I 1.373(6) . ?
C11I H11I 0.9300 . ?
C12A H12A 0.9300 . ?
C12B H12B 0.9300 . ?
C12C H12C 0.9300 . ?
C12E H12E 0.9300 . ?
C12F H12F 0.9300 . ?
C12G H12G 0.9300 . ?
C12H H12H 0.9300 . ?
C12I H12I 0.9300 . ?
C13A C14A 1.378(5) . ?
C13A C18A 1.396(5) . ?
C13B C18B 1.395(6) . ?
C13B C14B 1.387(6) . ?
C13C C14C 1.389(5) . ?
C13C C18C 1.398(5) . ?
C13E C14E 1.395(6) . ?
C13E C18E 1.381(6) . ?
C13F C18F 1.389(5) . ?
C13F C14F 1.396(6) . ?
C13G C14G 1.401(5) . ?
C13G C18G 1.391(5) . ?
C13H C14H 1.392(7) . ?
C13H C18H 1.390(7) . ?
C13I C14I 1.371(7) . ?
C13I C18I 1.409(6) . ?
C14A C15A 1.387(5) . ?
C14A H14A 0.9300 . ?
C14B C15B 1.396(6) . ?
C14B H14B 0.9300 . ?
C14C C15C 1.391(5) . ?
C14C H14C 0.9300 . ?
C14E C15E 1.396(6) . ?
C14E H14E 0.9300 . ?
C14F C15F 1.387(6) . ?
C14F H14F 0.9300 . ?
C14G C15G 1.388(5) . ?
C14G H14G 0.9300 . ?
C14H C15H 1.422(6) . ?
C14H H14H 0.9300 . ?
C14I C15I 1.404(6) . ?
C14I H14I 0.9300 . ?
C15A C16A 1.374(5) . ?
C15A H15A 0.9300 . ?
C15B C16B 1.375(7) . ?
C15B H15B 0.9300 . ?
C15C C16C 1.391(6) . ?
C15C H15C 0.9300 . ?
C15E C16E 1.379(6) . ?
C15E H15E 0.9300 . ?
C15F C16F 1.372(6) . ?
C15F H15F 0.9300 . ?
C15G C16G 1.386(6) . ?
C15G H15G 0.9300 . ?
C15H C16H 1.383(9) . ?
C15H H15H 0.9300 . ?
C15I C16I 1.390(8) . ?
C15I H15I 0.9300 . ?
C16A C17A 1.373(6) . ?
C16A H16A 0.9300 . ?
C16B C17B 1.380(7) . ?
C16B H16B 0.9300 . ?
C16C C17C 1.377(6) . ?
C16C H16C 0.9300 . ?
C16E C17E 1.370(6) . ?
C16E H16E 0.9300 . ?
C16F C17F 1.384(7) . ?
C16F H16F 0.9300 . ?
C16G C17G 1.382(6) . ?
C16G H16G 0.9300 . ?
C16H C17H 1.350(8) . ?
C16H H16H 0.9300 . ?
C16I C17I 1.368(8) . ?
C16I H16I 0.9300 . ?
C17A C18A 1.399(5) . ?
C17A H17A 0.9300 . ?
C17B C18B 1.393(6) . ?
C17B H17B 0.9300 . ?
C17C C18C 1.383(5) . ?
C17C H17C 0.9300 . ?
C17E C18E 1.382(6) . ?
C17E H17E 0.9300 . ?
C17F C18F 1.390(7) . ?
C17F H17F 0.9300 . ?
C17G C18G 1.383(5) . ?
C17G H17G 0.9300 . ?
C17H C18H 1.401(6) . ?
C17H H17H 0.9300 . ?
C17I C18I 1.378(6) . ?
C17I H17I 0.9300 . ?
C18A H18A 0.9300 . ?
C18B H18B 0.9300 . ?
C18C H18C 0.9300 . ?
C18E H18E 0.9300 . ?
C18F H18F 0.9300 . ?
C18G H18G 0.9300 . ?
C18H H18H 0.9300 . ?
C18I H18I 0.9300 . ?
Cu1 N3C 1.969(2) . ?
Cu1 N3A 1.986(2) . ?
Cu1 N3B 2.012(2) . ?
Cu1 Cl1 2.2550(8) . ?
Cu2 N3F 1.980(3) . ?
Cu2 N3D 1.986(3) . ?
Cu2 N3E 1.989(3) . ?
Cu2 Cl2 2.2360(9) . ?
Cu3 N3I 1.974(2) . ?
Cu3 N3G 1.981(2) . ?
Cu3 N3H 1.993(2) . ?
Cu3 Cl3 2.2403(8) . ?
N1A H1A 0.859(10) . ?
N1B H1B 0.861(11) . ?
N1C H1C 0.862(11) . ?
N1D H1D 0.848(12) . ?
N1E H1E 0.862(11) . ?
N1F H1F 0.865(11) . ?
N1G H1G 0.843(10) . ?
N1H H1H 0.858(11) . ?
N1I H1I 0.857(13) . ?
O3A O3B 1.517(14) . ?

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
N3A C2A N1A 110.9(3) . . ?
N3A C2A H2A 124.5 . . ?
N1A C2A H2A 124.5 . . ?
N1B C2B N3B 111.4(3) . . ?
N1B C2B H2B 124.3 . . ?
N3B C2B H2B 124.3 . . ?
N3C C2C N1C 110.9(3) . . ?
N3C C2C H2C 124.6 . . ?
N1C C2C H2C 124.6 . . ?
N3D C2D N1D 111.1(3) . . ?
N3D C2D H2D 124.5 . . ?
N1D C2D H2D 124.5 . . ?
N1E C2E N3E 111.1(3) . . ?
N1E C2E H2E 124.4 . . ?
N3E C2E H2E 124.4 . . ?
N1F C2F N3F 110.2(3) . . ?
N1F C2F H2F 124.9 . . ?
N3F C2F H2F 124.9 . . ?
N3G C2G N1G 110.7(3) . . ?
N3G C2G H2G 124.7 . . ?
N1G C2G H2G 124.7 . . ?
N1H C2H N3H 110.9(3) . . ?
N1H C2H H2H 124.6 . . ?
N3H C2H H2H 124.6 . . ?
N3I C2I N1I 111.4(3) . . ?
N3I C2I H2I 124.3 . . ?
N1I C2I H2I 124.3 . . ?
C5A C4A N3A 109.4(3) . . ?
C5A C4A C7A 128.8(3) . . ?
N3A C4A C7A 121.8(3) . . ?
C5B C4B N3B 108.5(3) . . ?
C5B C4B C7B 131.0(3) . . ?
N3B C4B C7B 120.4(3) . . ?
C5C C4C N3C 109.1(3) . . ?
C5C C4C C7C 129.4(3) . . ?
N3C C4C C7C 121.5(3) . . ?
C5D C4D N3D 109.0(3) . . ?
C5D C4D C72 123.6(6) . . ?
N3D C4D C72 127.2(5) . . ?
C5D C4D C71 143.0(8) . . ?
N3D C4D C71 107.7(8) . . ?
C5E C4E N3E 109.0(3) . . ?
C5E C4E C7E 130.7(4) . . ?
N3E C4E C7E 120.3(3) . . ?
C5F C4F N3F 109.0(3) . . ?
C5F C4F C7F 128.8(4) . . ?
N3F C4F C7F 122.2(3) . . ?
N3G C4G C5G 108.8(3) . . ?
N3G C4G C7G 121.5(3) . . ?
C5G C4G C7G 129.7(3) . . ?
C5H C4H N3H 108.9(3) . . ?
C5H C4H C7H 130.4(4) . . ?
N3H C4H C7H 120.7(3) . . ?
C5I C4I N3I 108.2(3) . . ?
C5I C4I C7I 129.1(3) . . ?
N3I C4I C7I 122.7(3) . . ?
C4A C5A N1A 105.4(3) . . ?
C4A C5A C13A 133.3(3) . . ?
N1A C5A C13A 121.4(3) . . ?
C4B C5B N1B 105.9(3) . . ?
C4B C5B C13B 132.4(3) . . ?
N1B C5B C13B 121.6(3) . . ?
C4C C5C N1C 105.6(3) . . ?
C4C C5C C13C 132.6(3) . . ?
N1C C5C C13C 121.8(3) . . ?
C4D C5D N1D 105.5(3) . . ?
C4D C5D C131 116.0(10) . . ?
N1D C5D C131 137.7(10) . . ?
C4D C5D C132 139.4(6) . . ?
N1D C5D C132 115.0(5) . . ?
C4E C5E N1E 105.1(3) . . ?
C4E C5E C13E 134.8(4) . . ?
N1E C5E C13E 120.1(3) . . ?
C4F C5F N1F 105.2(3) . . ?
C4F C5F C13F 132.4(4) . . ?
N1F C5F C13F 122.3(3) . . ?
N1G C5G C4G 105.1(3) . . ?
N1G C5G C13G 121.9(3) . . ?
C4G C5G C13G 133.1(3) . . ?
C4H C5H N1H 105.2(3) . . ?
C4H C5H C13H 134.5(4) . . ?
N1H C5H C13H 120.3(3) . . ?
N1I C5I C4I 106.0(3) . . ?
N1I C5I C13I 120.7(3) . . ?
C4I C5I C13I 133.4(4) . . ?
C8A C7A C12A 119.6(4) . . ?
C8A C7A C4A 120.1(4) . . ?
C12A C7A C4A 120.2(4) . . ?
C8B C7B C12B 118.4(3) . . ?
C8B C7B C4B 119.2(3) . . ?
C12B C7B C4B 122.4(3) . . ?
C8C C7C C12C 119.6(3) . . ?
C8C C7C C4C 119.8(3) . . ?
C12C C7C C4C 120.6(3) . . ?
C81 C71 C121 120.0 . . ?
C81 C71 C4D 122.0(9) . . ?
C121 C71 C4D 117.7(9) . . ?
C91 C81 C71 120.0 . . ?
C91 C81 H81 120.0 . . ?
C71 C81 H81 120.0 . . ?
C81 C91 C101 120.0 . . ?
C81 C91 H91 120.0 . . ?
C101 C91 H91 120.0 . . ?
C91 C101 C111 120.0 . . ?
C91 C101 H101 120.0 . . ?
C111 C101 H101 120.0 . . ?
C121 C111 C101 120.0 . . ?
C121 C111 H111 120.0 . . ?
C101 C111 H111 120.0 . . ?
C111 C121 C71 120.0 . . ?
C111 C121 H121 120.0 . . ?
C71 C121 H121 120.0 . . ?
C82 C72 C122 120.0 . . ?
C82 C72 C4D 116.3(6) . . ?
C122 C72 C4D 123.6(6) . . ?
C72 C82 C92 120.0 . . ?
C72 C82 H82 120.0 . . ?
C92 C82 H82 120.0 . . ?
C102 C92 C82 120.0 . . ?
C102 C92 H92 120.0 . . ?
C82 C92 H92 120.0 . . ?
C92 C102 C112 120.0 . . ?
C92 C102 H102 120.0 . . ?
C112 C102 H102 120.0 . . ?
C122 C112 C102 120.0 . . ?
C122 C112 H112 120.0 . . ?
C102 C112 H112 120.0 . . ?
C112 C122 C72 120.0 . . ?
C112 C122 H122 120.0 . . ?
C72 C122 H122 120.0 . . ?
C141 C131 C181 120.0 . . ?
C141 C131 C5D 131.0(14) . . ?
C181 C131 C5D 108.9(14) . . ?
C151 C141 C131 120.0 . . ?
C151 C141 H141 120.0 . . ?
C131 C141 H141 120.0 . . ?
C161 C151 C141 120.0 . . ?
C161 C151 H151 120.0 . . ?
C141 C151 H151 120.0 . . ?
C151 C161 C171 120.0 . . ?
C151 C161 H161 120.0 . . ?
C171 C161 H161 120.0 . . ?
C161 C171 C181 120.0 . . ?
C161 C171 H171 120.0 . . ?
C181 C171 H171 120.0 . . ?
C171 C181 C131 120.0 . . ?
C171 C181 H181 120.0 . . ?
C131 C181 H181 120.0 . . ?
C142 C132 C182 120.0 . . ?
C142 C132 C5D 116.0(6) . . ?
C182 C132 C5D 124.0(6) . . ?
C132 C142 C152 120.0 . . ?
C132 C142 H142 120.0 . . ?
C152 C142 H142 120.0 . . ?
C162 C152 C142 120.0 . . ?
C162 C152 H152 120.0 . . ?
C142 C152 H152 120.0 . . ?
C172 C162 C152 120.0 . . ?
C172 C162 H162 120.0 . . ?
C152 C162 H162 120.0 . . ?
C162 C172 C182 120.0 . . ?
C162 C172 H172 120.0 . . ?
C182 C172 H172 120.0 . . ?
C172 C182 C132 120.0 . . ?
C172 C182 H182 120.0 . . ?
C132 C182 H182 120.0 . . ?
C12E C7E C8E 120.5(5) . . ?
C12E C7E C4E 120.9(4) . . ?
C8E C7E C4E 118.6(5) . . ?
C12F C7F C8F 118.7(3) . . ?
C12F C7F C4F 120.7(3) . . ?
C8F C7F C4F 120.6(3) . . ?
C8G C7G C12G 118.9(3) . . ?
C8G C7G C4G 119.6(3) . . ?
C12G C7G C4G 121.5(3) . . ?
C8H C7H C12H 118.6(5) . . ?
C8H C7H C4H 120.5(4) . . ?
C12H C7H C4H 121.0(4) . . ?
C12I C7I C8I 118.4(4) . . ?
C12I C7I C4I 120.7(4) . . ?
C8I C7I C4I 120.9(4) . . ?
C7A C8A C9A 119.7(4) . . ?
C7A C8A H8A 120.1 . . ?
C9A C8A H8A 120.1 . . ?
C9B C8B C7B 120.8(3) . . ?
C9B C8B H8B 119.6 . . ?
C7B C8B H8B 119.6 . . ?
C7C C8C C9C 120.7(3) . . ?
C7C C8C H8C 119.6 . . ?
C9C C8C H8C 119.6 . . ?
C7E C8E C9E 118.4(6) . . ?
C7E C8E H8E 120.8 . . ?
C9E C8E H8E 120.8 . . ?
C9F C8F C7F 120.1(4) . . ?
C9F C8F H8F 119.9 . . ?
C7F C8F H8F 119.9 . . ?
C7G C8G C9G 120.3(4) . . ?
C7G C8G H8G 119.9 . . ?
C9G C8G H8G 119.9 . . ?
C7H C8H C9H 120.1(6) . . ?
C7H C8H H8H 120.0 . . ?
C9H C8H H8H 120.0 . . ?
C7I C8I C9I 120.5(5) . . ?
C7I C8I H8I 119.8 . . ?
C9I C8I H8I 119.8 . . ?
C10A C9A C8A 120.2(5) . . ?
C10A C9A H9A 119.9 . . ?
C8A C9A H9A 119.9 . . ?
C10B C9B C8B 120.1(4) . . ?
C10B C9B H9B 119.9 . . ?
C8B C9B H9B 119.9 . . ?
C10C C9C C8C 119.4(4) . . ?
C10C C9C H9C 120.3 . . ?
C8C C9C H9C 120.3 . . ?
C10E C9E C8E 120.2(6) . . ?
C10E C9E H9E 119.9 . . ?
C8E C9E H9E 119.9 . . ?
C10F C9F C8F 120.3(4) . . ?
C10F C9F H9F 119.9 . . ?
C8F C9F H9F 119.9 . . ?
C10G C9G C8G 120.0(4) . . ?
C10G C9G H9G 120.0 . . ?
C8G C9G H9G 120.0 . . ?
C10H C9H C8H 119.6(7) . . ?
C10H C9H H9H 120.2 . . ?
C8H C9H H9H 120.2 . . ?
C10I C9I C8I 119.8(5) . . ?
C10I C9I H9I 120.1 . . ?
C8I C9I H9I 120.1 . . ?
C11A C10A C9A 120.3(5) . . ?
C11A C10A H10A 119.9 . . ?
C9A C10A H10A 119.9 . . ?
C11B C10B C9B 119.4(4) . . ?
C11B C10B H10B 120.3 . . ?
C9B C10B H10B 120.3 . . ?
C11C C10C C9C 120.6(4) . . ?
C11C C10C H10C 119.7 . . ?
C9C C10C H10C 119.7 . . ?
C11E C10E C9E 121.0(6) . . ?
C11E C10E H10E 119.5 . . ?
C9E C10E H10E 119.5 . . ?
C9F C10F C11F 120.0(4) . . ?
C9F C10F H10F 120.0 . . ?
C11F C10F H10F 120.0 . . ?
C11G C10G C9G 120.4(4) . . ?
C11G C10G H10G 119.8 . . ?
C9G C10G H10G 119.8 . . ?
C11H C10H C9H 120.6(6) . . ?
C11H C10H H10H 119.7 . . ?
C9H C10H H10H 119.7 . . ?
C9I C10I C11I 120.0(5) . . ?
C9I C10I H10I 120.0 . . ?
C11I C10I H10I 120.0 . . ?
C10A C11A C12A 120.0(5) . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10B C11B C12B 120.8(4) . . ?
C10B C11B H11B 119.6 . . ?
C12B C11B H11B 119.6 . . ?
C10C C11C C12C 119.8(4) . . ?
C10C C11C H11C 120.1 . . ?
C12C C11C H11C 120.1 . . ?
C10E C11E C12E 119.0(7) . . ?
C10E C11E H11E 120.5 . . ?
C12E C11E H11E 120.5 . . ?
C10F C11F C12F 120.1(4) . . ?
C10F C11F H11F 120.0 . . ?
C12F C11F H11F 120.0 . . ?
C10G C11G C12G 120.0(4) . . ?
C10G C11G H11G 120.0 . . ?
C12G C11G H11G 120.0 . . ?
C10H C11H C12H 120.1(6) . . ?
C10H C11H H11H 119.9 . . ?
C12H C11H H11H 119.9 . . ?
C12I C11I C10I 120.6(5) . . ?
C12I C11I H11I 119.7 . . ?
C10I C11I H11I 119.7 . . ?
C11A C12A C7A 120.2(4) . . ?
C11A C12A H12A 119.9 . . ?
C7A C12A H12A 119.9 . . ?
C11B C12B C7B 120.5(3) . . ?
C11B C12B H12B 119.7 . . ?
C7B C12B H12B 119.7 . . ?
C7C C12C C11C 119.9(3) . . ?
C7C C12C H12C 120.1 . . ?
C11C C12C H12C 120.1 . . ?
C7E C12E C11E 120.9(6) . . ?
C7E C12E H12E 119.6 . . ?
C11E C12E H12E 119.6 . . ?
C7F C12F C11F 120.9(4) . . ?
C7F C12F H12F 119.6 . . ?
C11F C12F H12F 119.6 . . ?
C11G C12G C7G 120.4(4) . . ?
C11G C12G H12G 119.8 . . ?
C7G C12G H12G 119.8 . . ?
C11H C12H C7H 121.0(6) . . ?
C11H C12H H12H 119.5 . . ?
C7H C12H H12H 119.5 . . ?
C11I C12I C7I 120.7(5) . . ?
C11I C12I H12I 119.6 . . ?
C7I C12I H12I 119.6 . . ?
C14A C13A C18A 118.4(3) . . ?
C14A C13A C5A 121.4(3) . . ?
C18A C13A C5A 120.2(3) . . ?
C18B C13B C14B 119.4(4) . . ?
C18B C13B C5B 120.0(4) . . ?
C14B C13B C5B 120.6(4) . . ?
C14C C13C C18C 119.1(3) . . ?
C14C C13C C5C 120.5(3) . . ?
C18C C13C C5C 120.4(3) . . ?
C14E C13E C18E 119.4(4) . . ?
C14E C13E C5E 120.1(4) . . ?
C18E C13E C5E 120.5(4) . . ?
C18F C13F C14F 118.6(4) . . ?
C18F C13F C5F 121.3(4) . . ?
C14F C13F C5F 120.1(3) . . ?
C14G C13G C18G 118.5(3) . . ?
C14G C13G C5G 121.5(3) . . ?
C18G C13G C5G 120.0(3) . . ?
C14H C13H C18H 119.1(4) . . ?
C14H C13H C5H 120.6(4) . . ?
C18H C13H C5H 120.2(4) . . ?
C14I C13I C18I 119.3(4) . . ?
C14I C13I C5I 121.3(4) . . ?
C18I C13I C5I 119.3(4) . . ?
C13A C14A C15A 121.0(4) . . ?
C13A C14A H14A 119.5 . . ?
C15A C14A H14A 119.5 . . ?
C15B C14B C13B 120.1(4) . . ?
C15B C14B H14B 119.9 . . ?
C13B C14B H14B 119.9 . . ?
C15C C14C C13C 120.5(4) . . ?
C15C C14C H14C 119.7 . . ?
C13C C14C H14C 119.7 . . ?
C13E C14E C15E 119.4(4) . . ?
C13E C14E H14E 120.3 . . ?
C15E C14E H14E 120.3 . . ?
C15F C14F C13F 120.5(4) . . ?
C15F C14F H14F 119.7 . . ?
C13F C14F H14F 119.7 . . ?
C15G C14G C13G 120.4(3) . . ?
C15G C14G H14G 119.8 . . ?
C13G C14G H14G 119.8 . . ?
C13H C14H C15H 119.1(5) . . ?
C13H C14H H14H 120.5 . . ?
C15H C14H H14H 120.5 . . ?
C13I C14I C15I 119.8(5) . . ?
C13I C14I H14I 120.1 . . ?
C15I C14I H14I 120.1 . . ?
C16A C15A C14A 120.4(4) . . ?
C16A C15A H15A 119.8 . . ?
C14A C15A H15A 119.8 . . ?
C16B C15B C14B 120.7(5) . . ?
C16B C15B H15B 119.7 . . ?
C14B C15B H15B 119.7 . . ?
C14C C15C C16C 119.9(4) . . ?
C14C C15C H15C 120.1 . . ?
C16C C15C H15C 120.1 . . ?
C16E C15E C14E 120.1(4) . . ?
C16E C15E H15E 119.9 . . ?
C14E C15E H15E 119.9 . . ?
C16F C15F C14F 120.4(5) . . ?
C16F C15F H15F 119.8 . . ?
C14F C15F H15F 119.8 . . ?
C14G C15G C16G 120.0(4) . . ?
C14G C15G H15G 120.0 . . ?
C16G C15G H15G 120.0 . . ?
C14H C15H C16H 119.8(5) . . ?
C14H C15H H15H 120.1 . . ?
C16H C15H H15H 120.1 . . ?
C14I C15I C16I 119.1(6) . . ?
C14I C15I H15I 120.5 . . ?
C16I C15I H15I 120.5 . . ?
C15A C16A C17A 119.7(4) . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A H16A 120.2 . . ?
C15B C16B C17B 119.1(4) . . ?
C15B C16B H16B 120.5 . . ?
C17B C16B H16B 120.5 . . ?
C17C C16C C15C 119.6(4) . . ?
C17C C16C H16C 120.2 . . ?
C15C C16C H16C 120.2 . . ?
C17E C16E C15E 120.3(4) . . ?
C17E C16E H16E 119.8 . . ?
C15E C16E H16E 119.8 . . ?
C15F C16F C17F 119.8(5) . . ?
C15F C16F H16F 120.1 . . ?
C17F C16F H16F 120.1 . . ?
C17G C16G C15G 120.3(4) . . ?
C17G C16G H16G 119.9 . . ?
C15G C16G H16G 119.9 . . ?
C17H C16H C15H 121.3(5) . . ?
C17H C16H H16H 119.3 . . ?
C15H C16H H16H 119.3 . . ?
C17I C16I C15I 122.1(5) . . ?
C17I C16I H16I 119.0 . . ?
C15I C16I H16I 119.0 . . ?
C16A C17A C18A 120.2(4) . . ?
C16A C17A H17A 119.9 . . ?
C18A C17A H17A 119.9 . . ?
C16B C17B C18B 121.3(5) . . ?
C16B C17B H17B 119.3 . . ?
C18B C17B H17B 119.3 . . ?
C16C C17C C18C 121.0(4) . . ?
C16C C17C H17C 119.5 . . ?
C18C C17C H17C 119.5 . . ?
C16E C17E C18E 120.1(4) . . ?
C16E C17E H17E 119.9 . . ?
C18E C17E H17E 119.9 . . ?
C16F C17F C18F 120.2(4) . . ?
C16F C17F H17F 119.9 . . ?
C18F C17F H17F 119.9 . . ?
C18G C17G C16G 119.7(4) . . ?
C18G C17G H17G 120.1 . . ?
C16G C17G H17G 120.1 . . ?
C16H C17H C18H 119.5(6) . . ?
C16H C17H H17H 120.2 . . ?
C18H C17H H17H 120.2 . . ?
C16I C17I C18I 118.3(5) . . ?
C16I C17I H17I 120.9 . . ?
C18I C17I H17I 120.9 . . ?
C13A C18A C17A 120.2(4) . . ?
C13A C18A H18A 119.9 . . ?
C17A C18A H18A 119.9 . . ?
C17B C18B C13B 119.4(4) . . ?
C17B C18B H18B 120.3 . . ?
C13B C18B H18B 120.3 . . ?
C17C C18C C13C 119.9(4) . . ?
C17C C18C H18C 120.0 . . ?
C13C C18C H18C 120.0 . . ?
C17E C18E C13E 120.6(4) . . ?
C17E C18E H18E 119.7 . . ?
C13E C18E H18E 119.7 . . ?
C13F C18F C17F 120.5(4) . . ?
C13F C18F H18F 119.8 . . ?
C17F C18F H18F 119.8 . . ?
C17G C18G C13G 121.2(4) . . ?
C17G C18G H18G 119.4 . . ?
C13G C18G H18G 119.4 . . ?
C17H C18H C13H 121.2(5) . . ?
C17H C18H H18H 119.4 . . ?
C13H C18H H18H 119.4 . . ?
C17I C18I C13I 121.5(5) . . ?
C17I C18I H18I 119.3 . . ?
C13I C18I H18I 119.3 . . ?
N3C Cu1 N3A 166.73(10) . . ?
N3C Cu1 N3B 90.10(9) . . ?
N3A Cu1 N3B 89.81(9) . . ?
N3C Cu1 Cl1 91.34(7) . . ?
N3A Cu1 Cl1 93.19(7) . . ?
N3B Cu1 Cl1 160.35(8) . . ?
N3F Cu2 N3D 153.05(11) . . ?
N3F Cu2 N3E 91.84(11) . . ?
N3D Cu2 N3E 94.57(11) . . ?
N3F Cu2 Cl2 94.22(8) . . ?
N3D Cu2 Cl2 93.49(8) . . ?
N3E Cu2 Cl2 149.34(8) . . ?
N3I Cu3 N3G 161.64(10) . . ?
N3I Cu3 N3H 91.57(10) . . ?
N3G Cu3 N3H 92.06(9) . . ?
N3I Cu3 Cl3 94.56(7) . . ?
N3G Cu3 Cl3 91.50(7) . . ?
N3H Cu3 Cl3 149.16(8) . . ?
C2A N1A C5A 108.3(2) . . ?
C2A N1A H1A 126.0(19) . . ?
C5A N1A H1A 125.5(19) . . ?
C2B N1B C5B 108.0(2) . . ?
C2B N1B H1B 128(2) . . ?
C5B N1B H1B 124(2) . . ?
C2C N1C C5C 108.3(2) . . ?
C2C N1C H1C 124(2) . . ?
C5C N1C H1C 127(2) . . ?
C2D N1D C5D 108.9(3) . . ?
C2D N1D H1D 126(4) . . ?
C5D N1D H1D 123(4) . . ?
C2E N1E C5E 108.6(2) . . ?
C2E N1E H1E 121(2) . . ?
C5E N1E H1E 130(2) . . ?
C2F N1F C5F 109.5(2) . . ?
C2F N1F H1F 121(2) . . ?
C5F N1F H1F 129(2) . . ?
C2G N1G C5G 109.1(2) . . ?
C2G N1G H1G 124(2) . . ?
C5G N1G H1G 126(2) . . ?
C2H N1H C5H 109.1(2) . . ?
C2H N1H H1H 126(3) . . ?
C5H N1H H1H 125(3) . . ?
C2I N1I C5I 108.5(2) . . ?
C2I N1I H1I 126(4) . . ?
C5I N1I H1I 123(4) . . ?
C2A N3A C4A 106.0(2) . . ?
C2A N3A Cu1 120.89(15) . . ?
C4A N3A Cu1 132.83(15) . . ?
C2B N3B C4B 106.2(2) . . ?
C2B N3B Cu1 125.22(16) . . ?
C4B N3B Cu1 125.34(15) . . ?
C2C N3C C4C 106.1(2) . . ?
C2C N3C Cu1 123.26(15) . . ?
C4C N3C Cu1 129.63(15) . . ?
C2D N3D C4D 105.5(2) . . ?
C2D N3D Cu2 123.99(17) . . ?
C4D N3D Cu2 128.12(18) . . ?
C2E N3E C4E 106.1(2) . . ?
C2E N3E Cu2 124.17(16) . . ?
C4E N3E Cu2 127.34(16) . . ?
C2F N3F C4F 106.1(2) . . ?
C2F N3F Cu2 121.84(19) . . ?
C4F N3F Cu2 131.16(16) . . ?
C2G N3G C4G 106.4(2) . . ?
C2G N3G Cu3 121.36(15) . . ?
C4G N3G Cu3 128.08(14) . . ?
C2H N3H C4H 106.0(2) . . ?
C2H N3H Cu3 122.07(16) . . ?
C4H N3H Cu3 127.43(16) . . ?
C2I N3I C4I 106.0(2) . . ?
C2I N3I Cu3 120.83(17) . . ?
C4I N3I Cu3 131.01(15) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.079

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 -0.191 0.500 0.426 1115 93 ' '
2 0.381 0.083 0.462 7 1 ' '
3 0.619 0.917 0.538 7 1 ' '

_vrf_PLAT220_9                   
;
RESPONSE: This is due to some disordered phenyl groups of the complex 
(see also _refine_special_details). 
;

_vrf_PLAT306_9                   
;
RESPONSE:  Despite persistent attempts, it was not possible to locate 
the H-atoms of the O1 water molecule of crystallization from a difference 
map.
;

_vrf_PLAT242_9                   
;
RESPONSE: This atom belongs to a disordered phenyl ring (see  
_refine_special_details). 
;

_vrf_PLAT311_9                   
;
RESPONSE: No H-atoms have been located for this disordered water molecule 
of crystallization (atom site occupancy: 30)%. 
;

_vrf_PLAT731_9                   
;
RESPONSE: This distance has been restrainted by means of a DFIX instruction.
;

_vrf_PLAT041_9                   
;
RESPONSE:  The missing (not located by a difference synthesis) H-atoms of 
the crystallization water molecules O1, O2 and O3A/O3B have been included in 
the sum and moiety formula and the Mr, Dx and F(000) have been modified 
accordingly. These modifications account for the differences 
detected in the relevant data items.
;

_vrf_PLAT077_9                   
;
RESPONSE: Due to the partially occupied sites by disordered crystallization 
water molecules. 
;

_vrf_FORMU01_9                   
;
RESPONSE: See comment above for PLAT041 ALERT 1 C.
;

_vrf_PLAT606_9                   
;
RESPONSE: Indeed, there are cavities between the complexes of the 
structure and a small part of them are occupied by 
some highly disordered crystallization water molecules. However, 
attemps to model those molecules with a chemically reasonable geometry 
were unsuccessful. Therefore, the SQUEEZE procedure of PLATON 
(van der Sluis & Spek, 1990; Spek, 2001) was employed to remove 
the contribution of the electron density associated with those 
solvent molecules from the intensity data. The solvent-free model 
and intensity data were used for the final results reported here
;

# ===END
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1407580'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C60 H48 Cu N8, 2(Cl O4), C H2 Cl2, C2 H6 O, H2 O'
_chemical_formula_sum            'C63 H58 Cl4 Cu N8 O10'
_chemical_formula_weight         1292.51

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   Cc
_symmetry_space_group_name_Hall  'C -2yc'

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'

_cell_length_a                   24.1824(10)
_cell_length_b                   12.1343(5)
_cell_length_c                   22.6611(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.241(4)
_cell_angle_gamma                90.00
_cell_volume                     6278.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6105
_cell_measurement_theta_min      3.4520
_cell_measurement_theta_max      28.7160

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2676
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics, implemented 
in SCALE3 ABSPACK scaling algorithm (CrysAlisPro, Agilent Technologies,
Version 1.171.34.49)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13741
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8695
_reflns_number_gt                8219
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlis RED (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent Technologies, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'

_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)+(0.0853P)²+8.5072P] 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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881, 3099 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.010(12)
_refine_ls_number_reflns         8695
_refine_ls_number_parameters     824
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.067
_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
Cu Cu 0.025894(18) 0.90046(4) 0.195559(18) 0.01628(14) Uani 1 1 d . . .
C2A C -0.0056(2) 0.6714(4) 0.20000(19) 0.0203(10) Uani 1 1 d . . .
H2A H -0.0445 0.6919 0.1915 0.024 Uiso 1 1 calc R . .
C2B C -0.0297(2) 0.8375(4) 0.0656(2) 0.0207(10) Uani 1 1 d . . .
H2B H 0.0027 0.7948 0.0672 0.025 Uiso 1 1 calc R . .
C2C C 0.0002(2) 1.1219(4) 0.2274(2) 0.0244(10) Uani 1 1 d . . .
H2C H -0.0002 1.0970 0.2661 0.029 Uiso 1 1 calc R . .
C2D C 0.1335(2) 0.9805(4) 0.2822(2) 0.0208(10) Uani 1 1 d . . .
H2D H 0.1355 1.0305 0.2518 0.025 Uiso 1 1 calc R . .
C4A C 0.0874(2) 0.6747(4) 0.21374(19) 0.0200(9) Uani 1 1 d . . .
C4B C -0.09266(19) 0.9382(4) 0.0930(2) 0.0205(9) Uani 1 1 d . . .
C4C C 0.01204(19) 1.1313(4) 0.13596(19) 0.0196(9) Uani 1 1 d . . .
C4D C 0.1015(2) 0.8573(4) 0.3331(2) 0.0207(10) Uani 1 1 d . . .
C5A C 0.0736(2) 0.5687(4) 0.22353(19) 0.0226(10) Uani 1 1 d . . .
C5B C -0.1137(2) 0.9262(4) 0.0286(2) 0.0264(11) Uani 1 1 d . . .
C5C C -0.0108(2) 1.2296(4) 0.1462(2) 0.0236(10) Uani 1 1 d . . .
C5D C 0.1587(2) 0.8848(4) 0.3690(2) 0.0206(10) Uani 1 1 d . . .
C7A C 0.14548(19) 0.7253(4) 0.2218(2) 0.0222(10) Uani 1 1 d . . .
C7B C -0.1158(2) 0.9938(4) 0.1358(2) 0.0247(10) Uani 1 1 d . . .
C7C C 0.0269(2) 1.0905(4) 0.0816(2) 0.0245(10) Uani 1 1 d . . .
C7D C 0.05980(19) 0.7811(4) 0.34431(19) 0.0201(10) Uani 1 1 d . . .
C8A C 0.1531(2) 0.7991(5) 0.1777(2) 0.0299(11) Uani 1 1 d . . .
H8A H 0.1219 0.8137 0.1415 0.036 Uiso 1 1 calc R . .
C8B C -0.1129(2) 0.9446(5) 0.1924(2) 0.0320(12) Uani 1 1 d . . .
H8B H -0.0974 0.8740 0.2010 0.038 Uiso 1 1 calc R . .
C8C C 0.0788(2) 1.0344(5) 0.0896(2) 0.0298(11) Uani 1 1 d . . .
H8C H 0.1056 1.0249 0.1295 0.036 Uiso 1 1 calc R . .
C8D C 0.0006(2) 0.8088(5) 0.3276(2) 0.0254(11) Uani 1 1 d . . .
H8D H -0.0119 0.8780 0.3107 0.030 Uiso 1 1 calc R . .
C9A C 0.2059(2) 0.8502(5) 0.1867(3) 0.0368(13) Uani 1 1 d . . .
H9A H 0.2100 0.9003 0.1574 0.044 Uiso 1 1 calc R . .
C9B C -0.1321(3) 0.9970(6) 0.2360(3) 0.0465(16) Uani 1 1 d . . .
H9B H -0.1294 0.9623 0.2734 0.056 Uiso 1 1 calc R . .
C9C C 0.0907(3) 0.9921(5) 0.0378(3) 0.0371(13) Uani 1 1 d . . .
H9C H 0.1252 0.9534 0.0434 0.045 Uiso 1 1 calc R . .
C9D C -0.0398(2) 0.7347(5) 0.3358(2) 0.0318(12) Uani 1 1 d . . .
H9D H -0.0794 0.7531 0.3226 0.038 Uiso 1 1 calc R . .
C10A C 0.2532(2) 0.8269(5) 0.2398(3) 0.0358(13) Uani 1 1 d . . .
H10A H 0.2889 0.8620 0.2463 0.043 Uiso 1 1 calc R . .
C10B C -0.1552(3) 1.1011(6) 0.2235(3) 0.0551(19) Uani 1 1 d . . .
H10B H -0.1668 1.1382 0.2534 0.066 Uiso 1 1 calc R . .
C10C C 0.0519(3) 1.0074(5) -0.0211(2) 0.0415(14) Uani 1 1 d . . .
H10C H 0.0598 0.9779 -0.0554 0.050 Uiso 1 1 calc R . .
C10D C -0.0219(2) 0.6342(5) 0.3633(2) 0.0325(12) Uani 1 1 d . . .
H10D H -0.0491 0.5859 0.3702 0.039 Uiso 1 1 calc R . .
C11A C 0.2472(2) 0.7508(5) 0.2833(2) 0.0300(11) Uani 1 1 d . . .
H11A H 0.2792 0.7330 0.3181 0.036 Uiso 1 1 calc R . .
C11B C -0.1613(3) 1.1517(5) 0.1663(3) 0.0426(14) Uani 1 1 d . . .
H11B H -0.1792 1.2204 0.1570 0.051 Uiso 1 1 calc R . .
C11C C 0.0010(3) 1.0667(5) -0.0298(2) 0.0371(13) Uani 1 1 d . . .
H11C H -0.0247 1.0790 -0.0700 0.045 Uiso 1 1 calc R . .
C11D C 0.0363(2) 0.6050(5) 0.3806(2) 0.0329(12) Uani 1 1 d . . .
H11D H 0.0482 0.5365 0.3987 0.039 Uiso 1 1 calc R . .
C12A C 0.1933(2) 0.7016(4) 0.2745(2) 0.0254(10) Uani 1 1 d . . .
H12A H 0.1891 0.6522 0.3041 0.030 Uiso 1 1 calc R . .
C12B C -0.1408(2) 1.0993(4) 0.1240(2) 0.0291(11) Uani 1 1 d . . .
H12B H -0.1435 1.1345 0.0867 0.035 Uiso 1 1 calc R . .
C12C C -0.0120(2) 1.1083(4) 0.0219(2) 0.0299(11) Uani 1 1 d . . .
H12C H -0.0464 1.1475 0.0161 0.036 Uiso 1 1 calc R . .
C12D C 0.0776(2) 0.6768(5) 0.3712(2) 0.0269(11) Uani 1 1 d . . .
H12D H 0.1167 0.6559 0.3827 0.032 Uiso 1 1 calc R . .
C13A C 0.1083(2) 0.4658(4) 0.2358(2) 0.0255(11) Uani 1 1 d . . .
C13B C -0.1676(2) 0.9634(5) -0.0198(2) 0.0344(13) Uani 1 1 d . . .
C13C C -0.0251(2) 1.3322(4) 0.1089(2) 0.0248(10) Uani 1 1 d . . .
C13D C 0.1967(2) 0.8477(4) 0.4316(2) 0.0238(10) Uani 1 1 d . . .
C14A C 0.1538(2) 0.4512(5) 0.2112(2) 0.0335(12) Uani 1 1 d . . .
H14A H 0.1632 0.5075 0.1883 0.040 Uiso 1 1 calc R . .
C14B C -0.2192(3) 0.9717(5) -0.0091(3) 0.0429(15) Uani 1 1 d . . .
H14B H -0.2209 0.9546 0.0303 0.051 Uiso 1 1 calc R . .
C14C C 0.0119(3) 1.3747(5) 0.0786(2) 0.0349(12) Uani 1 1 d . . .
H14C H 0.0463 1.3376 0.0813 0.042 Uiso 1 1 calc R . .
C14D C 0.1744(2) 0.8265(5) 0.4797(2) 0.0327(12) Uani 1 1 d . . .
H14D H 0.1343 0.8310 0.4725 0.039 Uiso 1 1 calc R . .
C15A C 0.1851(3) 0.3523(5) 0.2209(3) 0.0448(15) Uani 1 1 d . . .
H15A H 0.2151 0.3427 0.2042 0.054 Uiso 1 1 calc R . .
C15B C -0.2699(3) 1.0056(6) -0.0561(3) 0.0540(19) Uani 1 1 d . . .
H15B H -0.3055 1.0107 -0.0489 0.065 Uiso 1 1 calc R . .
C15C C -0.0018(3) 1.4709(5) 0.0447(3) 0.0439(15) Uani 1 1 d . . .
H15C H 0.0229 1.4971 0.0239 0.053 Uiso 1 1 calc R . .
C15D C 0.2123(3) 0.7985(5) 0.5384(2) 0.0434(15) Uani 1 1 d . . .
H15D H 0.1975 0.7861 0.5708 0.052 Uiso 1 1 calc R . .
C16A C 0.1719(3) 0.2702(5) 0.2548(3) 0.0501(17) Uani 1 1 d . . .
H16A H 0.1926 0.2043 0.2608 0.060 Uiso 1 1 calc R . .
C16B C -0.2653(3) 1.0316(6) -0.1148(3) 0.0551(19) Uani 1 1 d . . .
H16B H -0.2985 1.0565 -0.1462 0.066 Uiso 1 1 calc R . .
C16C C -0.0526(3) 1.5295(5) 0.0414(3) 0.0450(16) Uani 1 1 d . . .
H16C H -0.0613 1.5958 0.0198 0.054 Uiso 1 1 calc R . .
C16D C 0.2713(3) 0.7887(5) 0.5492(2) 0.0416(15) Uani 1 1 d . . .
H16D H 0.2963 0.7690 0.5887 0.050 Uiso 1 1 calc R . .
C17A C 0.1271(3) 0.2844(5) 0.2806(3) 0.0458(16) Uani 1 1 d . . .
H17A H 0.1186 0.2289 0.3046 0.055 Uiso 1 1 calc R . .
C17B C -0.2157(3) 1.0219(6) -0.1268(3) 0.0531(18) Uani 1 1 d . . .
H17B H -0.2146 1.0363 -0.1668 0.064 Uiso 1 1 calc R . .
C17C C -0.0900(3) 1.4862(5) 0.0714(2) 0.0366(13) Uani 1 1 d . . .
H17C H -0.1242 1.5234 0.0693 0.044 Uiso 1 1 calc R . .
C17D C 0.2934(2) 0.8082(5) 0.5017(3) 0.0399(14) Uani 1 1 d . . .
H17D H 0.3335 0.8009 0.5091 0.048 Uiso 1 1 calc R . .
C18A C 0.0959(2) 0.3808(5) 0.2701(3) 0.0337(13) Uani 1 1 d . . .
H18A H 0.0656 0.3893 0.2865 0.040 Uiso 1 1 calc R . .
C18B C -0.1651(3) 0.9903(5) -0.0796(2) 0.0428(15) Uani 1 1 d . . .
H18B H -0.1297 0.9869 -0.0872 0.051 Uiso 1 1 calc R . .
C18C C -0.0763(2) 1.3896(4) 0.1037(2) 0.0289(12) Uani 1 1 d . . .
H18C H -0.1019 1.3614 0.1228 0.035 Uiso 1 1 calc R . .
C18D C 0.2565(2) 0.8390(4) 0.4422(2) 0.0281(11) Uani 1 1 d . . .
H18D H 0.2718 0.8534 0.4103 0.034 Uiso 1 1 calc R . .
N1A N 0.01520(17) 0.5693(3) 0.21512(17) 0.0218(8) Uani 1 1 d D . .
H1A H -0.005(2) 0.516(3) 0.222(3) 0.033 Uiso 1 1 d D . .
N1B N -0.07301(18) 0.8625(4) 0.01331(17) 0.0248(9) Uani 1 1 d D . .
H1B H -0.079(3) 0.841(5) -0.0243(11) 0.037 Uiso 1 1 d D . .
N1C N -0.01788(17) 1.2215(3) 0.20355(17) 0.0221(8) Uani 1 1 d D . .
H1C H -0.031(2) 1.271(4) 0.222(2) 0.033 Uiso 1 1 d D . .
N1D N 0.17713(17) 0.9606(4) 0.33554(18) 0.0239(9) Uani 1 1 d D . .
H1D H 0.2101(14) 0.994(5) 0.347(3) 0.036 Uiso 1 1 d D . .
N3A N 0.03707(16) 0.7390(3) 0.19888(17) 0.0192(8) Uani 1 1 d . . .
N3B N -0.03908(18) 0.8821(3) 0.11524(18) 0.0195(8) Uani 1 1 d . . .
N3C N 0.01873(17) 1.0631(3) 0.18789(16) 0.0188(8) Uani 1 1 d . . .
N3D N 0.08737(17) 0.9195(3) 0.27844(17) 0.0186(8) Uani 1 1 d . . .
Cl1 Cl 0.96860(8) 0.26903(12) 0.39236(6) 0.0446(4) Uani 1 1 d . . .
O1 O 1.0059(2) 0.2783(4) 0.4563(2) 0.0563(13) Uani 1 1 d . . .
O2 O 1.0019(3) 0.2323(5) 0.3545(2) 0.0734(16) Uani 1 1 d . . .
O3 O 0.9445(3) 0.3743(4) 0.3707(2) 0.0721(18) Uani 1 1 d . . .
O4 O 0.9235(3) 0.1931(5) 0.3887(2) 0.0751(17) Uani 1 1 d . . .
Cl2 Cl 0.82040(5) 0.59786(11) 0.21187(5) 0.0291(3) Uani 1 1 d . . .
O5 O 0.84243(17) 0.5686(4) 0.27743(16) 0.0374(9) Uani 1 1 d . . .
O6 O 0.83033(17) 0.5053(4) 0.17626(18) 0.0437(10) Uani 1 1 d . . .
O7 O 0.75891(16) 0.6181(4) 0.1929(2) 0.0438(10) Uani 1 1 d . . .
O8 O 0.85212(19) 0.6892(4) 0.20093(19) 0.0502(12) Uani 1 1 d . . .
C19 C 0.3559(3) 0.1916(6) 0.4320(3) 0.0494(16) Uani 1 1 d . . .
H19A H 0.3654 0.2221 0.3975 0.074 Uiso 1 1 calc R . .
H19B H 0.3907 0.1870 0.4679 0.074 Uiso 1 1 calc R . .
H19C H 0.3278 0.2381 0.4414 0.074 Uiso 1 1 calc R . .
C20 C 0.3303(2) 0.0779(5) 0.4151(2) 0.0365(13) Uani 1 1 d . . .
H20A H 0.3596 0.0303 0.4078 0.044 Uiso 1 1 calc R . .
H20B H 0.3204 0.0479 0.4500 0.044 Uiso 1 1 calc R . .
O9 O 0.27959(15) 0.0777(4) 0.36119(17) 0.0361(9) Uani 1 1 d D . .
H9 H 0.293(3) 0.090(6) 0.333(2) 0.054 Uiso 1 1 d D . .
C21 C 0.2179(4) 0.8039(12) -0.0327(5) 0.090(4) Uani 0.70 1 d PDU . .
H21A H 0.2369 0.7325 -0.0272 0.108 Uiso 0.70 1 calc PR . .
H21B H 0.2252 0.8398 -0.0677 0.108 Uiso 0.70 1 calc PR . .
Cl3 Cl 0.24965(12) 0.8810(3) 0.03323(14) 0.0647(7) Uani 0.70 1 d PD . .
Cl4 Cl 0.14378(16) 0.7838(5) -0.0515(2) 0.1218(17) Uani 0.70 1 d PDU . .
C22 C 0.1331(5) 0.5718(11) 0.0553(8) 0.043(4) Uani 0.30 1 d PDU . .
H22A H 0.1156 0.6199 0.0199 0.052 Uiso 0.30 1 calc PR . .
H22B H 0.1109 0.5788 0.0838 0.052 Uiso 0.30 1 calc PR . .
Cl5 Cl 0.2050(3) 0.6101(5) 0.0928(3) 0.0626(17) Uani 0.30 1 d PD . .
Cl6 Cl 0.1309(3) 0.4350(6) 0.0298(3) 0.0756(19) Uani 0.30 1 d PD . .
O10 O 0.94032(16) 0.4118(3) 0.24711(15) 0.0264(8) Uani 1 1 d D . .
H101 H 0.943(3) 0.401(5) 0.2839(10) 0.040 Uiso 1 1 d D . .
H102 H 0.9123(18) 0.449(5) 0.225(2) 0.040 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N3A 1.976(4) . ?
Cu N3C 1.984(4) . ?
Cu N3D 1.988(4) . ?
Cu N3B 1.986(4) . ?
C2A N3A 1.324(6) . ?
C2A N1A 1.338(6) . ?
C2A H2A 0.9300 . ?
C2B N1B 1.332(6) . ?
C2B N3B 1.334(6) . ?
C2B H2B 0.9300 . ?
C2C N3C 1.332(6) . ?
C2C N1C 1.337(6) . ?
C2C H2C 0.9300 . ?
C2D N3D 1.318(6) . ?
C2D N1D 1.339(6) . ?
C2D H2D 0.9300 . ?
C4A C5A 1.366(7) . ?
C4A N3A 1.391(6) . ?
C4A C7A 1.487(7) . ?
C4B C5B 1.386(6) . ?
C4B N3B 1.402(6) . ?
C4B C7B 1.437(7) . ?
C4C C5C 1.366(7) . ?
C4C N3C 1.403(6) . ?
C4C C7C 1.476(6) . ?
C4D C5D 1.395(7) . ?
C4D N3D 1.395(6) . ?
C4D C7D 1.450(7) . ?
C5A N1A 1.362(6) . ?
C5A C13A 1.478(7) . ?
C5B N1B 1.383(7) . ?
C5B C13B 1.471(7) . ?
C5C N1C 1.370(6) . ?
C5C C13C 1.480(7) . ?
C5D N1D 1.358(7) . ?
C5D C13D 1.483(6) . ?
C7A C12A 1.391(6) . ?
C7A C8A 1.400(7) . ?
C7B C8B 1.394(7) . ?
C7B C12B 1.403(7) . ?
C7C C12C 1.388(7) . ?
C7C C8C 1.387(8) . ?
C7D C8D 1.396(6) . ?
C7D C12D 1.409(7) . ?
C8A C9A 1.372(8) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.377(8) . ?
C8B H8B 0.9300 . ?
C8C C9C 1.395(7) . ?
C8C H8C 0.9300 . ?
C8D C9D 1.385(8) . ?
C8D H8D 0.9300 . ?
C9A C10A 1.389(8) . ?
C9A H9A 0.9300 . ?
C9B C10B 1.372(9) . ?
C9B H9B 0.9300 . ?
C9C C10C 1.369(8) . ?
C9C H9C 0.9300 . ?
C9D C10D 1.373(8) . ?
C9D H9D 0.9300 . ?
C10A C11A 1.394(8) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.398(9) . ?
C10B H10B 0.9300 . ?
C10C C11C 1.382(9) . ?
C10C H10C 0.9300 . ?
C10D C11D 1.378(8) . ?
C10D H10D 0.9300 . ?
C11A C12A 1.387(7) . ?
C11A H11A 0.9300 . ?
C11B C12B 1.373(8) . ?
C11B H11B 0.9300 . ?
C11C C12C 1.403(8) . ?
C11C H11C 0.9300 . ?
C11D C12D 1.393(8) . ?
C11D H11D 0.9300 . ?
C12A H12A 0.9300 . ?
C12B H12B 0.9300 . ?
C12C H12C 0.9300 . ?
C12D H12D 0.9300 . ?
C13A C18A 1.384(8) . ?
C13A C14A 1.397(8) . ?
C13B C14B 1.351(9) . ?
C13B C18B 1.412(8) . ?
C13C C14C 1.394(8) . ?
C13C C18C 1.393(8) . ?
C13D C14D 1.389(7) . ?
C13D C18D 1.390(7) . ?
C14A C15A 1.398(8) . ?
C14A H14A 0.9300 . ?
C14B C15B 1.395(8) . ?
C14B H14B 0.9300 . ?
C14C C15C 1.376(8) . ?
C14C H14C 0.9300 . ?
C14D C15D 1.386(7) . ?
C14D H14D 0.9300 . ?
C15A C16A 1.358(10) . ?
C15A H15A 0.9300 . ?
C15B C16B 1.405(11) . ?
C15B H15B 0.9300 . ?
C15C C16C 1.400(10) . ?
C15C H15C 0.9300 . ?
C15D C16D 1.372(9) . ?
C15D H15D 0.9300 . ?
C16A C17A 1.401(10) . ?
C16A H16A 0.9300 . ?
C16B C17B 1.322(10) . ?
C16B H16B 0.9300 . ?
C16C C17C 1.401(9) . ?
C16C H16C 0.9300 . ?
C16D C17D 1.371(9) . ?
C16D H16D 0.9300 . ?
C17A C18A 1.370(8) . ?
C17A H17A 0.9300 . ?
C17B C18B 1.388(8) . ?
C17B H17B 0.9300 . ?
C17C C18C 1.363(7) . ?
C17C H17C 0.9300 . ?
C17D C18D 1.402(7) . ?
C17D H17D 0.9300 . ?
C18A H18A 0.9300 . ?
C18B H18B 0.9300 . ?
C18C H18C 0.9300 . ?
C18D H18D 0.9300 . ?
N1A H1A 0.858(11) . ?
N1B H1B 0.857(11) . ?
N1C H1C 0.859(11) . ?
N1D H1D 0.858(11) . ?
Cl1 O4 1.408(6) . ?
Cl1 O3 1.422(5) . ?
Cl1 O2 1.427(5) . ?
Cl1 O1 1.436(5) . ?
Cl2 O8 1.415(4) . ?
Cl2 O7 1.426(4) . ?
Cl2 O5 1.447(4) . ?
Cl2 O6 1.449(4) . ?
C19 C20 1.509(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O9 1.417(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O9 H9 0.822(13) . ?
C21 Cl3 1.715(8) . ?
C21 Cl4 1.718(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 Cl5 1.728(9) . ?
C22 Cl6 1.753(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
O10 H101 0.828(11) . ?
O10 H102 0.828(11) . ?

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
N3A Cu N3C 175.38(17) . . ?
N3A Cu N3D 91.68(16) . . ?
N3C Cu N3D 89.05(15) . . ?
N3A Cu N3B 88.90(16) . . ?
N3C Cu N3B 90.64(15) . . ?
N3D Cu N3B 176.61(18) . . ?
N3A C2A N1A 110.4(4) . . ?
N3A C2A H2A 124.8 . . ?
N1A C2A H2A 124.8 . . ?
N1B C2B N3B 110.8(4) . . ?
N1B C2B H2B 124.6 . . ?
N3B C2B H2B 124.6 . . ?
N3C C2C N1C 110.5(4) . . ?
N3C C2C H2C 124.8 . . ?
N1C C2C H2C 124.8 . . ?
N3D C2D N1D 110.8(4) . . ?
N3D C2D H2D 124.6 . . ?
N1D C2D H2D 124.6 . . ?
C5A C4A N3A 109.0(4) . . ?
C5A C4A C7A 129.9(4) . . ?
N3A C4A C7A 120.9(4) . . ?
C5B C4B N3B 107.6(4) . . ?
C5B C4B C7B 132.0(4) . . ?
N3B C4B C7B 120.4(4) . . ?
C5C C4C N3C 108.3(4) . . ?
C5C C4C C7C 131.0(4) . . ?
N3C C4C C7C 120.6(4) . . ?
C5D C4D N3D 107.1(4) . . ?
C5D C4D C7D 131.6(4) . . ?
N3D C4D C7D 121.4(4) . . ?
N1A C5A C4A 105.7(4) . . ?
N1A C5A C13A 122.0(4) . . ?
C4A C5A C13A 132.2(4) . . ?
C4B C5B N1B 106.1(4) . . ?
C4B C5B C13B 133.0(5) . . ?
N1B C5B C13B 120.8(4) . . ?
C4C C5C N1C 106.4(4) . . ?
C4C C5C C13C 132.0(4) . . ?
N1C C5C C13C 121.6(4) . . ?
N1D C5D C4D 106.3(4) . . ?
N1D C5D C13D 121.7(4) . . ?
C4D C5D C13D 131.9(5) . . ?
C12A C7A C8A 118.6(4) . . ?
C12A C7A C4A 120.2(4) . . ?
C8A C7A C4A 121.2(4) . . ?
C8B C7B C12B 117.0(5) . . ?
C8B C7B C4B 120.4(5) . . ?
C12B C7B C4B 122.6(4) . . ?
C12C C7C C8C 119.8(5) . . ?
C12C C7C C4C 119.3(5) . . ?
C8C C7C C4C 120.9(4) . . ?
C8D C7D C12D 118.2(5) . . ?
C8D C7D C4D 120.6(4) . . ?
C12D C7D C4D 121.2(4) . . ?
C9A C8A C7A 121.2(5) . . ?
C9A C8A H8A 119.4 . . ?
C7A C8A H8A 119.4 . . ?
C9B C8B C7B 122.3(6) . . ?
C9B C8B H8B 118.8 . . ?
C7B C8B H8B 118.8 . . ?
C7C C8C C9C 120.0(5) . . ?
C7C C8C H8C 120.0 . . ?
C9C C8C H8C 120.0 . . ?
C9D C8D C7D 120.9(5) . . ?
C9D C8D H8D 119.6 . . ?
C7D C8D H8D 119.6 . . ?
C8A C9A C10A 119.8(5) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A H9A 120.1 . . ?
C10B C9B C8B 119.2(6) . . ?
C10B C9B H9B 120.4 . . ?
C8B C9B H9B 120.4 . . ?
C10C C9C C8C 120.4(6) . . ?
C10C C9C H9C 119.8 . . ?
C8C C9C H9C 119.8 . . ?
C10D C9D C8D 120.4(5) . . ?
C10D C9D H9D 119.8 . . ?
C8D C9D H9D 119.8 . . ?
C9A C10A C11A 119.9(5) . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9B C10B C11B 120.4(6) . . ?
C9B C10B H10B 119.8 . . ?
C11B C10B H10B 119.8 . . ?
C9C C10C C11C 120.1(5) . . ?
C9C C10C H10C 120.0 . . ?
C11C C10C H10C 120.0 . . ?
C9D C10D C11D 119.8(5) . . ?
C9D C10D H10D 120.1 . . ?
C11D C10D H10D 120.1 . . ?
C12A C11A C10A 119.8(5) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C12B C11B C10B 119.5(6) . . ?
C12B C11B H11B 120.3 . . ?
C10B C11B H11B 120.3 . . ?
C10C C11C C12C 120.2(5) . . ?
C10C C11C H11C 119.9 . . ?
C12C C11C H11C 119.9 . . ?
C10D C11D C12D 120.9(5) . . ?
C10D C11D H11D 119.6 . . ?
C12D C11D H11D 119.6 . . ?
C11A C12A C7A 120.7(5) . . ?
C11A C12A H12A 119.7 . . ?
C7A C12A H12A 119.7 . . ?
C11B C12B C7B 121.4(5) . . ?
C11B C12B H12B 119.3 . . ?
C7B C12B H12B 119.3 . . ?
C7C C12C C11C 119.5(5) . . ?
C7C C12C H12C 120.3 . . ?
C11C C12C H12C 120.3 . . ?
C11D C12D C7D 119.7(5) . . ?
C11D C12D H12D 120.1 . . ?
C7D C12D H12D 120.1 . . ?
C18A C13A C14A 118.4(5) . . ?
C18A C13A C5A 121.3(5) . . ?
C14A C13A C5A 120.3(5) . . ?
C14B C13B C18B 119.3(5) . . ?
C14B C13B C5B 122.1(5) . . ?
C18B C13B C5B 118.7(5) . . ?
C14C C13C C18C 118.1(5) . . ?
C14C C13C C5C 121.8(5) . . ?
C18C C13C C5C 120.2(5) . . ?
C14D C13D C18D 120.1(4) . . ?
C14D C13D C5D 121.8(5) . . ?
C18D C13D C5D 118.0(4) . . ?
C13A C14A C15A 120.2(6) . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A H14A 119.9 . . ?
C13B C14B C15B 121.0(7) . . ?
C13B C14B H14B 119.5 . . ?
C15B C14B H14B 119.5 . . ?
C15C C14C C13C 120.9(6) . . ?
C15C C14C H14C 119.5 . . ?
C13C C14C H14C 119.5 . . ?
C15D C14D C13D 119.6(5) . . ?
C15D C14D H14D 120.2 . . ?
C13D C14D H14D 120.2 . . ?
C16A C15A C14A 120.2(6) . . ?
C16A C15A H15A 119.9 . . ?
C14A C15A H15A 119.9 . . ?
C14B C15B C16B 117.8(7) . . ?
C14B C15B H15B 121.1 . . ?
C16B C15B H15B 121.1 . . ?
C14C C15C C16C 120.4(6) . . ?
C14C C15C H15C 119.8 . . ?
C16C C15C H15C 119.8 . . ?
C16D C15D C14D 120.9(6) . . ?
C16D C15D H15D 119.6 . . ?
C14D C15D H15D 119.6 . . ?
C15A C16A C17A 120.2(6) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C17B C16B C15B 122.3(6) . . ?
C17B C16B H16B 118.8 . . ?
C15B C16B H16B 118.8 . . ?
C15C C16C C17C 118.7(5) . . ?
C15C C16C H16C 120.6 . . ?
C17C C16C H16C 120.6 . . ?
C15D C16D C17D 119.8(5) . . ?
C15D C16D H16D 120.1 . . ?
C17D C16D H16D 120.1 . . ?
C18A C17A C16A 119.4(6) . . ?
C18A C17A H17A 120.3 . . ?
C16A C17A H17A 120.3 . . ?
C16B C17B C18B 119.6(7) . . ?
C16B C17B H17B 120.2 . . ?
C18B C17B H17B 120.2 . . ?
C18C C17C C16C 120.1(6) . . ?
C18C C17C H17C 120.0 . . ?
C16C C17C H17C 120.0 . . ?
C16D C17D C18D 120.8(5) . . ?
C16D C17D H17D 119.6 . . ?
C18D C17D H17D 119.6 . . ?
C17A C18A C13A 121.6(6) . . ?
C17A C18A H18A 119.2 . . ?
C13A C18A H18A 119.2 . . ?
C17B C18B C13B 120.0(7) . . ?
C17B C18B H18B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
C17C C18C C13C 121.8(6) . . ?
C17C C18C H18C 119.1 . . ?
C13C C18C H18C 119.1 . . ?
C13D C18D C17D 118.9(5) . . ?
C13D C18D H18D 120.6 . . ?
C17D C18D H18D 120.6 . . ?
C2A N1A C5A 109.0(4) . . ?
C2A N1A H1A 124(4) . . ?
C5A N1A H1A 126(4) . . ?
C2B N1B C5B 108.7(4) . . ?
C2B N1B H1B 130(4) . . ?
C5B N1B H1B 121(4) . . ?
C2C N1C C5C 108.8(4) . . ?
C2C N1C H1C 124(4) . . ?
C5C N1C H1C 127(4) . . ?
C2D N1D C5D 108.7(4) . . ?
C2D N1D H1D 125(4) . . ?
C5D N1D H1D 127(4) . . ?
C2A N3A C4A 105.9(4) . . ?
C2A N3A Cu 121.2(3) . . ?
C4A N3A Cu 131.5(3) . . ?
C2B N3B C4B 106.8(4) . . ?
C2B N3B Cu 121.0(3) . . ?
C4B N3B Cu 129.3(3) . . ?
C2C N3C C4C 106.1(4) . . ?
C2C N3C Cu 120.8(3) . . ?
C4C N3C Cu 129.9(3) . . ?
C2D N3D C4D 107.1(4) . . ?
C2D N3D Cu 118.7(3) . . ?
C4D N3D Cu 131.6(3) . . ?
O4 Cl1 O3 110.2(4) . . ?
O4 Cl1 O2 109.8(4) . . ?
O3 Cl1 O2 108.7(3) . . ?
O4 Cl1 O1 109.1(3) . . ?
O3 Cl1 O1 109.1(3) . . ?
O2 Cl1 O1 109.9(3) . . ?
O8 Cl2 O7 112.6(3) . . ?
O8 Cl2 O5 109.5(2) . . ?
O7 Cl2 O5 110.2(2) . . ?
O8 Cl2 O6 108.1(3) . . ?
O7 Cl2 O6 108.3(2) . . ?
O5 Cl2 O6 108.0(3) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O9 C20 C19 112.7(5) . . ?
O9 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
O9 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 O9 H9 103(5) . . ?
Cl3 C21 Cl4 115.1(6) . . ?
Cl3 C21 H21A 108.5 . . ?
Cl4 C21 H21A 108.5 . . ?
Cl3 C21 H21B 108.5 . . ?
Cl4 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
Cl5 C22 Cl6 109.4(7) . . ?
Cl5 C22 H22A 109.8 . . ?
Cl6 C22 H22A 109.8 . . ?
Cl5 C22 H22B 109.8 . . ?
Cl6 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
H101 O10 H102 117(6) . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.078


_vrf_PLAT029_10                  
;
RESPONSE: Several crystals of the title compound -from different 
preparations and at different periods of time- were carefully 
tested on the X-rays at 100 K. The diffraction quality of the 
crystals has proven to be rather moderate and structure determination  
was eventually carried out by means of the best data set collected. 
As a necessary compromise between resolution and data completeness 
we have used data up to 51 degrees with a completeness of 95.5%. 
;

_vrf_PLAT090_10                  
;
RESPONSE: See Response above.
;

_vrf_PLAT094_10                  
;
RESPONSE: The highest residual density peak (1.356 e/A3) is located close 
to a disordered crystallization dichloromethane molecule. 
;

#===END
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1407581'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 Cu N6 O6, C2 H3 N'
_chemical_formula_sum            'C32 H27 Cu N7 O6'
_chemical_formula_weight         669.15

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           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   15.4267(6)
_cell_length_b                   18.0947(7)
_cell_length_c                   21.1309(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5898.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9044
_cell_measurement_theta_min      2.8649
_cell_measurement_theta_max      28.9244

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2760
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics, implemented 
in SCALE3 ABSPACK scaling algorithm (CrysAlisPro, Agilent Technologies,
Version 1.171.34.49)
;
_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39158
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6404
_reflns_number_gt                3941
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlis RED (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent Technologies, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'

_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)+(0.0481P)²] 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         6404
_refine_ls_number_parameters     422
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      1.009
_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
C2A C 0.4535(2) 0.77764(17) 0.27470(13) 0.0161(7) Uani 1 1 d . . .
H2A H 0.4012 0.7783 0.2527 0.019 Uiso 1 1 calc R . .
C2B C 0.44782(18) 0.89995(17) 0.48734(13) 0.0136(6) Uani 1 1 d . . .
H2B H 0.4574 0.9507 0.4866 0.016 Uiso 1 1 calc R . .
C4A C 0.55935(19) 0.80693(17) 0.33786(13) 0.0134(7) Uani 1 1 d . . .
C4B C 0.41022(19) 0.78853(16) 0.46022(13) 0.0147(7) Uani 1 1 d . . .
C5A C 0.58226(18) 0.74221(16) 0.30837(13) 0.0136(7) Uani 1 1 d . . .
C5B C 0.44459(18) 0.78414(16) 0.51995(13) 0.0133(6) Uani 1 1 d . . .
C7A C 0.60645(19) 0.84804(16) 0.38756(13) 0.0127(6) Uani 1 1 d . . .
C7B C 0.3753(2) 0.73021(19) 0.41941(14) 0.0226(8) Uani 1 1 d U . .
C8A C 0.62155(19) 0.92334(17) 0.38158(14) 0.0156(7) Uani 1 1 d . . .
H8A H 0.6047 0.9478 0.3449 0.019 Uiso 1 1 calc R . .
C8B C 0.2977(2) 0.7410(2) 0.38715(15) 0.0303(9) Uani 1 1 d U . .
H8B H 0.2681 0.7855 0.3913 0.036 Uiso 1 1 calc R . .
C9A C 0.66159(19) 0.96238(18) 0.42993(14) 0.0187(7) Uani 1 1 d . . .
H9A H 0.6714 1.0128 0.4256 0.022 Uiso 1 1 calc R . .
C9B C 0.2643(3) 0.6855(3) 0.34877(16) 0.0481(12) Uani 1 1 d U . .
H9B H 0.2123 0.6929 0.3274 0.058 Uiso 1 1 calc R . .
C10A C 0.68696(19) 0.92624(19) 0.48477(15) 0.0222(8) Uani 1 1 d . . .
H10A H 0.7126 0.9525 0.5176 0.027 Uiso 1 1 calc R . .
C10B C 0.3077(4) 0.6199(3) 0.34243(18) 0.0603(14) Uani 1 1 d U . .
H10B H 0.2846 0.5827 0.3172 0.072 Uiso 1 1 calc R . .
C11A C 0.67392(19) 0.85093(19) 0.49033(14) 0.0197(7) Uani 1 1 d . . .
H11A H 0.6921 0.8264 0.5267 0.024 Uiso 1 1 calc R . .
C11B C 0.3848(4) 0.6089(2) 0.3730(2) 0.0585(13) Uani 1 1 d U . .
H11B H 0.4142 0.5644 0.3678 0.070 Uiso 1 1 calc R . .
C12A C 0.63384(18) 0.81164(18) 0.44201(14) 0.0167(7) Uani 1 1 d . . .
H12A H 0.6253 0.7610 0.4461 0.020 Uiso 1 1 calc R . .
C12B C 0.4198(3) 0.66387(19) 0.41185(15) 0.0371(10) Uani 1 1 d U . .
H12B H 0.4724 0.6562 0.4324 0.044 Uiso 1 1 calc R . .
C13A C 0.6586(2) 0.69483(17) 0.31321(13) 0.0152(7) Uani 1 1 d . . .
C13B C 0.45800(19) 0.72248(17) 0.56409(14) 0.0156(7) Uani 1 1 d . . .
C14A C 0.7407(2) 0.72526(18) 0.32422(13) 0.0166(7) Uani 1 1 d . . .
H14A H 0.7470 0.7761 0.3288 0.020 Uiso 1 1 calc R . .
C14B C 0.3937(2) 0.66985(17) 0.57289(14) 0.0202(7) Uani 1 1 d . . .
H14B H 0.3425 0.6728 0.5498 0.024 Uiso 1 1 calc R . .
C15A C 0.8124(2) 0.67975(18) 0.32834(14) 0.0177(7) Uani 1 1 d . . .
H15A H 0.8667 0.7000 0.3362 0.021 Uiso 1 1 calc R . .
C15B C 0.4054(2) 0.61285(18) 0.61610(15) 0.0263(8) Uani 1 1 d . . .
H15B H 0.3619 0.5780 0.6220 0.032 Uiso 1 1 calc R . .
C16A C 0.8037(2) 0.60406(19) 0.32079(14) 0.0203(7) Uani 1 1 d . . .
H16A H 0.8523 0.5738 0.3226 0.024 Uiso 1 1 calc R . .
C16B C 0.4817(2) 0.60782(19) 0.65043(15) 0.0296(8) Uani 1 1 d . . .
H16B H 0.4898 0.5693 0.6789 0.035 Uiso 1 1 calc R . .
C17A C 0.7230(2) 0.57358(18) 0.31065(14) 0.0192(7) Uani 1 1 d . . .
H17A H 0.7171 0.5227 0.3061 0.023 Uiso 1 1 calc R . .
C17B C 0.5457(2) 0.66038(19) 0.64206(15) 0.0274(8) Uani 1 1 d . . .
H17B H 0.5967 0.6575 0.6654 0.033 Uiso 1 1 calc R . .
C18A C 0.6505(2) 0.61868(17) 0.30729(13) 0.0171(7) Uani 1 1 d . . .
H18A H 0.5961 0.5978 0.3010 0.021 Uiso 1 1 calc R . .
C18B C 0.5342(2) 0.71742(18) 0.59908(14) 0.0200(7) Uani 1 1 d . . .
H18B H 0.5777 0.7525 0.5936 0.024 Uiso 1 1 calc R . .
C19 C 0.1757(3) 0.8986(2) 0.50627(18) 0.0393(10) Uani 1 1 d U . .
C20 C 0.1078(3) 0.9526(2) 0.4960(2) 0.0683(14) Uani 1 1 d U . .
H20A H 0.0777 0.9614 0.5350 0.102 Uiso 1 1 calc R . .
H20B H 0.0678 0.9341 0.4650 0.102 Uiso 1 1 calc R . .
H20C H 0.1329 0.9979 0.4811 0.102 Uiso 1 1 calc R . .
N1 N 0.46129(16) 1.04711(15) 0.32963(12) 0.0173(6) Uani 1 1 d . . .
N1A N 0.51385(16) 0.72538(15) 0.26900(11) 0.0159(6) Uani 1 1 d D . .
H1A H 0.508(2) 0.6895(14) 0.2435(13) 0.024 Uiso 1 1 d D . .
N1B N 0.46728(15) 0.85589(14) 0.53577(11) 0.0131(6) Uani 1 1 d D . .
H1B H 0.4886(18) 0.8687(17) 0.5707(8) 0.020 Uiso 1 1 d D . .
N2 N 0.25427(18) 0.92701(15) 0.30379(12) 0.0209(6) Uani 1 1 d . . .
N3 N 0.2261(3) 0.8568(2) 0.51579(17) 0.0547(10) Uani 1 1 d . . .
N3A N 0.47835(15) 0.82861(13) 0.31614(11) 0.0137(6) Uani 1 1 d . . .
N3B N 0.41294(14) 0.86163(14) 0.44037(11) 0.0134(6) Uani 1 1 d . . .
O1 O 0.43296(14) 1.01125(12) 0.37580(11) 0.0276(6) Uani 1 1 d U . .
O2 O 0.47869(15) 1.01637(13) 0.27832(11) 0.0330(6) Uani 1 1 d . . .
O3 O 0.47496(13) 1.11500(11) 0.33531(9) 0.0196(5) Uani 1 1 d . . .
O4 O 0.32292(14) 0.90730(13) 0.27425(10) 0.0265(6) Uani 1 1 d . . .
O5 O 0.26376(14) 0.93097(13) 0.36329(10) 0.0284(6) Uani 1 1 d . . .
O6 O 0.18753(14) 0.94183(14) 0.27690(11) 0.0343(6) Uani 1 1 d . . .
Cu Cu 0.39358(2) 0.89609(2) 0.353861(16) 0.01355(11) Uani 1 1 d U . .


_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
C2A N3A 1.328(4) . ?
C2A N1A 1.333(4) . ?
C2A H2A 0.9300 . ?
C2B N3B 1.325(3) . ?
C2B N1B 1.331(4) . ?
C2B H2B 0.9300 . ?
C4A C5A 1.373(4) . ?
C4A N3A 1.388(4) . ?
C4A C7A 1.478(4) . ?
C4B C5B 1.371(4) . ?
C4B N3B 1.388(4) . ?
C4B C7B 1.465(4) . ?
C5A N1A 1.378(4) . ?
C5A C13A 1.460(4) . ?
C5B N1B 1.385(4) . ?
C5B C13B 1.469(4) . ?
C7A C8A 1.388(4) . ?
C7A C12A 1.391(4) . ?
C7B C12B 1.392(5) . ?
C7B C8B 1.391(5) . ?
C8A C9A 1.387(4) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.391(5) . ?
C8B H8B 0.9300 . ?
C9A C10A 1.387(4) . ?
C9A H9A 0.9300 . ?
C9B C10B 1.369(6) . ?
C9B H9B 0.9300 . ?
C10A C11A 1.382(4) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.368(7) . ?
C10B H10B 0.9300 . ?
C11A C12A 1.389(4) . ?
C11A H11A 0.9300 . ?
C11B C12B 1.399(5) . ?
C11B H11B 0.9300 . ?
C12A H12A 0.9300 . ?
C12B H12B 0.9300 . ?
C13A C18A 1.389(4) . ?
C13A C14A 1.401(4) . ?
C13B C14B 1.388(4) . ?
C13B C18B 1.392(4) . ?
C14A C15A 1.381(4) . ?
C14A H14A 0.9300 . ?
C14B C15B 1.389(4) . ?
C14B H14B 0.9300 . ?
C15A C16A 1.385(4) . ?
C15A H15A 0.9300 . ?
C15B C16B 1.385(5) . ?
C15B H15B 0.9300 . ?
C16A C17A 1.379(4) . ?
C16A H16A 0.9300 . ?
C16B C17B 1.382(5) . ?
C16B H16B 0.9300 . ?
C17A C18A 1.386(4) . ?
C17A H17A 0.9300 . ?
C17B C18B 1.386(4) . ?
C17B H17B 0.9300 . ?
C18A H18A 0.9300 . ?
C18B H18B 0.9300 . ?
C19 N3 1.104(5) . ?
C19 C20 1.448(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N1 O2 1.248(3) . ?
N1 O1 1.251(3) . ?
N1 O3 1.252(3) . ?
N1A H1A 0.850(18) . ?
N1B H1B 0.840(10) . ?
N2 O6 1.206(3) . ?
N2 O5 1.268(3) . ?
N2 O4 1.280(3) . ?
N2 Cu 2.460(3) . ?
N3A Cu 1.959(2) . ?
N3B Cu 1.954(2) . ?
O1 Cu 2.219(2) . ?
O4 Cu 2.015(2) . ?
O5 Cu 2.109(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
N3A C2A N1A 110.5(3) . . ?
N3A C2A H2A 124.8 . . ?
N1A C2A H2A 124.8 . . ?
N3B C2B N1B 110.7(3) . . ?
N3B C2B H2B 124.6 . . ?
N1B C2B H2B 124.6 . . ?
C5A C4A N3A 108.8(3) . . ?
C5A C4A C7A 128.7(3) . . ?
N3A C4A C7A 122.4(3) . . ?
C5B C4B N3B 108.8(3) . . ?
C5B C4B C7B 130.0(3) . . ?
N3B C4B C7B 121.3(3) . . ?
C4A C5A N1A 105.4(3) . . ?
C4A C5A C13A 132.6(3) . . ?
N1A C5A C13A 122.0(3) . . ?
C4B C5B N1B 105.4(3) . . ?
C4B C5B C13B 133.1(3) . . ?
N1B C5B C13B 121.5(3) . . ?
C8A C7A C12A 119.3(3) . . ?
C8A C7A C4A 120.8(3) . . ?
C12A C7A C4A 119.9(3) . . ?
C12B C7B C8B 119.3(3) . . ?
C12B C7B C4B 120.5(3) . . ?
C8B C7B C4B 120.2(3) . . ?
C7A C8A C9A 120.5(3) . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A H8A 119.8 . . ?
C9B C8B C7B 120.2(4) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C10A C9A C8A 120.1(3) . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10B C9B C8B 120.1(4) . . ?
C10B C9B H9B 119.9 . . ?
C8B C9B H9B 119.9 . . ?
C11A C10A C9A 119.7(3) . . ?
C11A C10A H10A 120.2 . . ?
C9A C10A H10A 120.2 . . ?
C11B C10B C9B 120.4(4) . . ?
C11B C10B H10B 119.8 . . ?
C9B C10B H10B 119.8 . . ?
C10A C11A C12A 120.4(3) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A H11A 119.8 . . ?
C10B C11B C12B 120.6(4) . . ?
C10B C11B H11B 119.7 . . ?
C12B C11B H11B 119.7 . . ?
C11A C12A C7A 120.0(3) . . ?
C11A C12A H12A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C7B C12B C11B 119.3(4) . . ?
C7B C12B H12B 120.3 . . ?
C11B C12B H12B 120.3 . . ?
C18A C13A C14A 119.1(3) . . ?
C18A C13A C5A 120.3(3) . . ?
C14A C13A C5A 120.7(3) . . ?
C14B C13B C18B 119.2(3) . . ?
C14B C13B C5B 120.4(3) . . ?
C18B C13B C5B 120.4(3) . . ?
C15A C14A C13A 120.0(3) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C13B C14B C15B 120.3(3) . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B H14B 119.9 . . ?
C14A C15A C16A 120.3(3) . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A H15A 119.8 . . ?
C16B C15B C14B 120.2(3) . . ?
C16B C15B H15B 119.9 . . ?
C14B C15B H15B 119.9 . . ?
C17A C16A C15A 120.0(3) . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C15B C16B C17B 119.6(3) . . ?
C15B C16B H16B 120.2 . . ?
C17B C16B H16B 120.2 . . ?
C16A C17A C18A 120.1(3) . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16B C17B C18B 120.4(3) . . ?
C16B C17B H17B 119.8 . . ?
C18B C17B H17B 119.8 . . ?
C17A C18A C13A 120.5(3) . . ?
C17A C18A H18A 119.8 . . ?
C13A C18A H18A 119.8 . . ?
C17B C18B C13B 120.3(3) . . ?
C17B C18B H18B 119.9 . . ?
C13B C18B H18B 119.9 . . ?
N3 C19 C20 177.7(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 N1 O1 121.4(3) . . ?
O2 N1 O3 119.0(3) . . ?
O1 N1 O3 119.5(3) . . ?
C2A N1A C5A 108.9(3) . . ?
C2A N1A H1A 121(2) . . ?
C5A N1A H1A 130(2) . . ?
C2B N1B C5B 108.6(2) . . ?
C2B N1B H1B 127(2) . . ?
C5B N1B H1B 125(2) . . ?
O6 N2 O5 123.6(3) . . ?
O6 N2 O4 122.6(3) . . ?
O5 N2 O4 113.8(2) . . ?
O6 N2 Cu 177.4(2) . . ?
O5 N2 Cu 59.03(15) . . ?
O4 N2 Cu 54.80(14) . . ?
C2A N3A C4A 106.4(2) . . ?
C2A N3A Cu 120.5(2) . . ?
C4A N3A Cu 130.00(19) . . ?
C2B N3B C4B 106.5(2) . . ?
C2B N3B Cu 126.6(2) . . ?
C4B N3B Cu 125.59(19) . . ?
N1 O1 Cu 114.83(19) . . ?
N2 O4 Cu 93.93(16) . . ?
N2 O5 Cu 89.95(17) . . ?
N3B Cu N3A 94.57(10) . . ?
N3B Cu O4 153.61(10) . . ?
N3A Cu O4 94.83(9) . . ?
N3B Cu O5 98.75(9) . . ?
N3A Cu O5 149.20(10) . . ?
O4 Cu O5 62.29(8) . . ?
N3B Cu O1 93.57(9) . . ?
N3A Cu O1 119.18(9) . . ?
O4 Cu O1 103.18(9) . . ?
O5 Cu O1 87.66(9) . . ?
N3B Cu N2 127.47(9) . . ?
N3A Cu N2 123.37(9) . . ?
O4 Cu N2 31.27(8) . . ?
O5 Cu N2 31.02(8) . . ?
O1 Cu N2 96.63(9) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.076

_vrf_PLAT220_11                  
;
RESPONSE: All atomic species have been correctly identified. This alert 
is due to the higher thermal ellipsoids of the C7B...C12B phenyl ring of 
the ligand.
;

#===END
