# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_RF2700
_database_code_depnum_ccdc_archive 'CCDC 1060469'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu2(L-Cl-O)(OH)](ClO4)2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 Cl Cu2 N6 O2, 2(Cl O4)'
_chemical_formula_sum            'C32 H30 Cl3 Cu2 N6 O10'
_chemical_formula_weight         892.07

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   14.958(3)
_cell_length_b                   10.770(2)
_cell_length_c                   23.043(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.386(11)
_cell_angle_gamma                90.00
_cell_volume                     3611.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3000
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1812
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9073
_exptl_absorpt_correction_T_max  0.9440
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6771
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6711
_reflns_number_gt                6046
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1126P)²+11.7279P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6771
_refine_ls_number_parameters     505
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1957
_refine_ls_wR_factor_gt          0.1865
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.178
_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
Cu1 Cu 0.18390(4) 0.36101(6) 0.90437(3) 0.02343(15) Uani 1 1 d . . .
C1 C 0.3319(3) 0.5056(5) 0.9819(2) 0.0210(12) Uani 1 1 d . . .
N1 N 0.2413(3) 0.4714(5) 0.85059(19) 0.0309(12) Uani 1 1 d . . .
Cl1 Cl 0.52136(10) 0.83896(14) 1.01962(6) 0.0330(3) Uani 1 1 d . . .
C2 C 0.3254(4) 0.6008(5) 0.9395(2) 0.0226(12) Uani 1 1 d . . .
O2 O 0.4483(3) 0.8952(4) 0.2574(2) 0.0402(12) Uani 1 1 d . . .
N2 N 0.0680(3) 0.3839(6) 0.8417(2) 0.0385(15) Uani 1 1 d . . .
Cl2 Cl 0.39963(9) 0.78017(14) 0.25836(6) 0.0306(3) Uani 1 1 d . . .
Cu2 Cu 0.21262(4) 0.33390(6) 1.03829(3) 0.02095(14) Uani 1 1 d . . .
O3 O 0.4326(4) 0.6908(5) 0.2231(2) 0.0707(15) Uani 1 1 d . . .
N4 N 0.3137(3) 0.3950(4) 1.10789(18) 0.0195(10) Uani 1 1 d . . .
O4 O 0.3033(3) 0.7970(7) 0.2363(3) 0.073(2) Uani 1 1 d . . .
N6 N 0.1646(3) 0.5092(4) 1.04111(19) 0.0221(10) Uani 1 1 d . . .
C6 C 0.3893(3) 0.5228(5) 1.0394(2) 0.0210(12) Uani 1 1 d . . .
N3 N 0.2591(3) 0.2211(5) 0.86446(18) 0.0257(11) Uani 1 1 d . . .
C3 C 0.3840(4) 0.7025(5) 0.9511(2) 0.0265(13) Uani 1 1 d . . .
H3 H 0.3830 0.7633 0.9211 0.032 Uiso 1 1 calc R . .
C4 C 0.4441(4) 0.7152(5) 1.0065(2) 0.0226(12) Uani 1 1 d . . .
C11 C -0.0800(5) 0.4344(13) 0.7522(3) 0.092(4) Uani 1 1 d . . .
H11 H -0.1320 0.4509 0.7206 0.110 Uiso 1 1 calc R . .
C15 C 0.3215(4) 0.2763(6) 0.8379(2) 0.0258(13) Uani 1 1 d . . .
C14 C 0.3273(4) 0.4142(6) 0.8457(2) 0.0336(15) Uani 1 1 d . . .
H14A H 0.3751 0.4337 0.8820 0.040 Uiso 1 1 calc R . .
H14B H 0.3468 0.4511 0.8112 0.040 Uiso 1 1 calc R . .
C12 C -0.0902(5) 0.3645(12) 0.7981(3) 0.073(3) Uani 1 1 d . . .
H12 H -0.1490 0.3334 0.7997 0.088 Uiso 1 1 calc R . .
C13 C -0.0149(4) 0.3384(9) 0.8426(3) 0.053(2) Uani 1 1 d . . .
H13 H -0.0215 0.2869 0.8748 0.063 Uiso 1 1 calc R . .
C16 C 0.3788(4) 0.2108(7) 0.8115(2) 0.0369(17) Uani 1 1 d . . .
H16 H 0.4222 0.2525 0.7942 0.044 Uiso 1 1 calc R . .
C19 C 0.2545(4) 0.0973(6) 0.8623(2) 0.0320(15) Uani 1 1 d . . .
H19 H 0.2095 0.0575 0.8790 0.038 Uiso 1 1 calc R . .
C18 C 0.3101(4) 0.0252(6) 0.8377(2) 0.0330(15) Uani 1 1 d . . .
H18 H 0.3061 -0.0628 0.8393 0.040 Uiso 1 1 calc R . .
C22 C 0.3314(4) 0.1709(5) 1.1165(2) 0.0231(12) Uani 1 1 d . . .
C17 C 0.3731(4) 0.0812(7) 0.8102(2) 0.0349(16) Uani 1 1 d . . .
H17 H 0.4110 0.0330 0.7910 0.042 Uiso 1 1 calc R . .
C21 C 0.3339(4) 0.2911(5) 1.1506(2) 0.0244(13) Uani 1 1 d . . .
H21A H 0.2879 0.2887 1.1752 0.029 Uiso 1 1 calc R . .
H21B H 0.3954 0.3025 1.1774 0.029 Uiso 1 1 calc R . .
C20 C 0.3992(3) 0.4210(5) 1.0860(2) 0.0216(12) Uani 1 1 d . . .
H20A H 0.4180 0.3435 1.0690 0.026 Uiso 1 1 calc R . .
H20B H 0.4491 0.4442 1.1206 0.026 Uiso 1 1 calc R . .
O1 O 0.2859(2) 0.4009(3) 0.97192(14) 0.0217(8) Uani 1 1 d . . .
N5 N 0.2716(3) 0.1706(4) 1.06218(19) 0.0227(11) Uani 1 1 d . . .
O5 O 0.4182(3) 0.7394(5) 0.3195(2) 0.0481(13) Uani 1 1 d . . .
C5 C 0.4443(3) 0.6286(5) 1.0508(2) 0.0211(12) Uani 1 1 d . . .
H5 H 0.4824 0.6413 1.0895 0.025 Uiso 1 1 calc R . .
C26 C 0.2645(4) 0.0678(6) 1.0294(3) 0.0282(14) Uani 1 1 d . . .
H26 H 0.2227 0.0668 0.9914 0.034 Uiso 1 1 calc R . .
C27 C 0.2815(3) 0.5074(5) 1.1337(2) 0.0216(12) Uani 1 1 d . . .
H27A H 0.3346 0.5611 1.1513 0.026 Uiso 1 1 calc R . .
H27B H 0.2508 0.4836 1.1657 0.026 Uiso 1 1 calc R . .
C28 C 0.2148(4) 0.5780(5) 1.0852(2) 0.0246(13) Uani 1 1 d . . .
C29 C 0.2013(4) 0.7051(6) 1.0891(3) 0.0328(15) Uani 1 1 d . . .
H29 H 0.2344 0.7517 1.1221 0.039 Uiso 1 1 calc R . .
C30 C 0.1379(4) 0.7622(6) 1.0430(3) 0.0415(17) Uani 1 1 d . . .
H30 H 0.1306 0.8498 1.0425 0.050 Uiso 1 1 calc R . .
C31 C 0.0861(4) 0.6913(6) 0.9986(3) 0.0360(16) Uani 1 1 d . . .
H31 H 0.0395 0.7281 0.9684 0.043 Uiso 1 1 calc R . .
C32 C 0.1030(4) 0.5636(6) 0.9982(3) 0.0296(14) Uani 1 1 d . . .
H32 H 0.0693 0.5147 0.9663 0.035 Uiso 1 1 calc R . .
C25 C 0.3158(4) -0.0378(6) 1.0485(3) 0.0322(14) Uani 1 1 d . . .
H25 H 0.3104 -0.1090 1.0236 0.039 Uiso 1 1 calc R . .
C24 C 0.3752(4) -0.0381(6) 1.1045(3) 0.0334(15) Uani 1 1 d . . .
H24 H 0.4100 -0.1102 1.1189 0.040 Uiso 1 1 calc R . .
C23 C 0.3830(4) 0.0683(6) 1.1392(2) 0.0287(14) Uani 1 1 d . . .
H23 H 0.4230 0.0705 1.1777 0.034 Uiso 1 1 calc R . .
O10 O 0.1287(2) 0.2883(4) 0.96432(14) 0.0248(9) Uani 1 1 d . . .
C8 C 0.1747(5) 0.4840(7) 0.7922(2) 0.0398(18) Uani 1 1 d . . .
H8A H 0.1940 0.4290 0.7629 0.048 Uiso 1 1 calc R . .
H8B H 0.1764 0.5706 0.7779 0.048 Uiso 1 1 calc R . .
C7 C 0.2569(4) 0.5990(6) 0.8797(2) 0.0285(14) Uani 1 1 d . . .
H7A H 0.2787 0.6562 0.8522 0.034 Uiso 1 1 calc R . .
H7B H 0.1973 0.6311 0.8851 0.034 Uiso 1 1 calc R . .
C9 C 0.0775(5) 0.4522(7) 0.7945(3) 0.0428(18) Uani 1 1 d . . .
C10 C 0.0041(6) 0.4831(11) 0.7496(4) 0.070(3) Uani 1 1 d . . .
H10 H 0.0107 0.5361 0.7179 0.083 Uiso 1 1 calc R . .
Cl3A Cl 0.07321(18) 0.2518(3) 0.65730(11) 0.0481(9) Uani 0.587(3) 1 d P A 1
O6A O 0.1015(5) 0.1812(12) 0.6162(4) 0.069(3) Uani 0.587(3) 1 d P A 1
O7A O 0.1310(6) 0.2268(8) 0.7148(3) 0.043(2) Uani 0.587(3) 1 d P A 1
O8A O -0.0196(5) 0.2354(9) 0.6582(4) 0.049(2) Uani 0.587(3) 1 d P A 1
O9A O 0.0874(7) 0.3830(10) 0.6402(4) 0.064(3) Uani 0.587(3) 1 d P A 1
O6B O 0.0572(10) 0.437(3) 0.5777(16) 0.209(15) Uiso 0.413(3) 1 d PD A 2
Cl3B Cl -0.0164(4) 0.4959(5) 0.5804(2) 0.0863(14) Uani 0.413(3) 1 d PD A 2
O7B O -0.0746(9) 0.4216(13) 0.5970(7) 0.077(4) Uiso 0.413(3) 1 d PD A 2
O8B O 0.0284(18) 0.566(2) 0.6221(9) 0.174(12) Uiso 0.413(3) 1 d PD A 2
O9B O -0.0393(7) 0.5406(11) 0.5318(4) 0.042(3) Uiso 0.413(3) 1 d PD A 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
Cu1 O10 1.932(4) . ?
Cu1 O1 1.959(3) . ?
Cu1 N2 1.998(4) . ?
Cu1 N1 2.044(5) . ?
Cu1 N3 2.205(5) . ?
Cu1 Cu2 3.0299(12) . ?
C1 O1 1.313(7) . ?
C1 C2 1.405(7) . ?
C1 C6 1.416(6) . ?
N1 C14 1.454(8) . ?
N1 C8 1.484(7) . ?
N1 C7 1.523(8) . ?
Cl1 C4 1.744(6) . ?
C2 C3 1.390(8) . ?
C2 C7 1.515(7) . ?
O2 Cl2 1.440(5) . ?
N2 C13 1.337(9) . ?
N2 C9 1.347(9) . ?
Cl2 O3 1.420(5) . ?
Cl2 O4 1.424(5) . ?
Cl2 O5 1.440(5) . ?
Cu2 O10 1.932(3) . ?
Cu2 N5 1.988(5) . ?
Cu2 N6 2.026(5) . ?
Cu2 N4 2.041(4) . ?
Cu2 O1 2.200(4) . ?
N4 C21 1.475(7) . ?
N4 C27 1.477(7) . ?
N4 C20 1.505(7) . ?
N6 C32 1.322(7) . ?
N6 C28 1.338(7) . ?
C6 C5 1.394(7) . ?
C6 C20 1.518(7) . ?
N3 C19 1.336(8) . ?
N3 C15 1.364(7) . ?
C3 C4 1.388(7) . ?
C4 C5 1.382(8) . ?
C11 C12 1.336(14) . ?
C11 C10 1.377(14) . ?
C15 C16 1.358(9) . ?
C15 C14 1.496(9) . ?
C12 C13 1.366(9) . ?
C16 C17 1.398(10) . ?
C19 C18 1.354(9) . ?
C18 C17 1.390(9) . ?
C22 N5 1.360(6) . ?
C22 C23 1.379(8) . ?
C22 C21 1.510(8) . ?
N5 C26 1.331(8) . ?
C26 C25 1.386(8) . ?
C27 C28 1.518(7) . ?
C28 C29 1.390(9) . ?
C29 C30 1.392(8) . ?
C30 C31 1.365(9) . ?
C31 C32 1.399(9) . ?
C25 C24 1.386(8) . ?
C24 C23 1.387(9) . ?
C8 C9 1.507(10) . ?
C9 C10 1.365(10) . ?
Cl3A O6A 1.357(10) . ?
Cl3A O8A 1.404(8) . ?
Cl3A O7A 1.430(7) . ?
Cl3A O9A 1.495(11) . ?
O6B Cl3B 1.286(15) . ?
Cl3B O9B 1.194(10) . ?
Cl3B O8B 1.280(15) . ?
Cl3B O7B 1.304(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Cu1 O1 84.49(15) . . ?
O10 Cu1 N2 97.09(19) . . ?
O1 Cu1 N2 159.0(2) . . ?
O10 Cu1 N1 168.05(19) . . ?
O1 Cu1 N1 89.71(17) . . ?
N2 Cu1 N1 84.6(2) . . ?
O10 Cu1 N3 111.42(18) . . ?
O1 Cu1 N3 95.87(15) . . ?
N2 Cu1 N3 102.96(19) . . ?
N1 Cu1 N3 79.5(2) . . ?
O1 C1 C2 123.8(4) . . ?
O1 C1 C6 117.2(4) . . ?
C2 C1 C6 119.0(5) . . ?
C14 N1 C8 112.8(5) . . ?
C14 N1 C7 111.6(5) . . ?
C8 N1 C7 108.6(5) . . ?
C14 N1 Cu1 107.7(4) . . ?
C8 N1 Cu1 108.4(4) . . ?
C7 N1 Cu1 107.5(3) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 C7 116.7(5) . . ?
C1 C2 C7 123.2(5) . . ?
C13 N2 C9 119.0(5) . . ?
C13 N2 Cu1 126.6(5) . . ?
C9 N2 Cu1 114.4(4) . . ?
O3 Cl2 O4 109.8(4) . . ?
O3 Cl2 O2 109.3(3) . . ?
O4 Cl2 O2 111.0(4) . . ?
O3 Cl2 O5 109.9(3) . . ?
O4 Cl2 O5 109.8(3) . . ?
O2 Cl2 O5 107.1(3) . . ?
O10 Cu2 N5 100.10(17) . . ?
O10 Cu2 N6 95.87(17) . . ?
N5 Cu2 N6 162.48(17) . . ?
O10 Cu2 N4 170.71(17) . . ?
N5 Cu2 N4 82.39(17) . . ?
N6 Cu2 N4 82.98(17) . . ?
O10 Cu2 O1 78.27(14) . . ?
N5 Cu2 O1 102.84(16) . . ?
N6 Cu2 O1 87.37(16) . . ?
N4 Cu2 O1 92.46(15) . . ?
C21 N4 C27 112.9(4) . . ?
C21 N4 C20 107.7(4) . . ?
C27 N4 C20 111.3(4) . . ?
C21 N4 Cu2 106.2(3) . . ?
C27 N4 Cu2 109.2(3) . . ?
C20 N4 Cu2 109.2(3) . . ?
C32 N6 C28 119.6(5) . . ?
C32 N6 Cu2 125.4(4) . . ?
C28 N6 Cu2 113.5(3) . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C20 120.1(4) . . ?
C1 C6 C20 120.4(5) . . ?
C19 N3 C15 116.9(5) . . ?
C19 N3 Cu1 132.1(4) . . ?
C15 N3 Cu1 110.9(4) . . ?
C2 C3 C4 120.1(5) . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 Cl1 120.0(4) . . ?
C3 C4 Cl1 119.7(4) . . ?
C12 C11 C10 121.4(7) . . ?
C16 C15 N3 122.9(6) . . ?
C16 C15 C14 122.9(6) . . ?
N3 C15 C14 114.0(5) . . ?
N1 C14 C15 113.7(5) . . ?
C11 C12 C13 119.0(8) . . ?
N2 C13 C12 121.3(7) . . ?
C15 C16 C17 119.1(6) . . ?
N3 C19 C18 123.8(6) . . ?
C19 C18 C17 119.3(6) . . ?
N5 C22 C23 122.5(5) . . ?
N5 C22 C21 114.4(5) . . ?
C23 C22 C21 123.1(4) . . ?
C18 C17 C16 117.9(6) . . ?
N4 C21 C22 109.1(4) . . ?
N4 C20 C6 114.8(4) . . ?
C1 O1 Cu1 127.4(3) . . ?
C1 O1 Cu2 119.0(3) . . ?
Cu1 O1 Cu2 93.36(15) . . ?
C26 N5 C22 118.3(5) . . ?
C26 N5 Cu2 127.4(4) . . ?
C22 N5 Cu2 114.1(4) . . ?
C4 C5 C6 120.8(4) . . ?
N5 C26 C25 122.4(5) . . ?
N4 C27 C28 109.5(4) . . ?
N6 C28 C29 121.9(5) . . ?
N6 C28 C27 116.1(5) . . ?
C29 C28 C27 121.8(5) . . ?
C28 C29 C30 118.0(6) . . ?
C31 C30 C29 119.5(6) . . ?
C30 C31 C32 118.9(5) . . ?
N6 C32 C31 121.8(5) . . ?
C24 C25 C26 119.2(6) . . ?
C25 C24 C23 118.9(5) . . ?
C22 C23 C24 118.7(5) . . ?
Cu1 O10 Cu2 103.29(18) . . ?
N1 C8 C9 113.4(5) . . ?
C2 C7 N1 114.4(5) . . ?
N2 C9 C10 121.9(7) . . ?
N2 C9 C8 115.9(5) . . ?
C10 C9 C8 122.1(7) . . ?
C9 C10 C11 117.2(9) . . ?
O6A Cl3A O8A 114.1(6) . . ?
O6A Cl3A O7A 108.8(5) . . ?
O8A Cl3A O7A 110.5(5) . . ?
O6A Cl3A O9A 105.0(7) . . ?
O8A Cl3A O9A 108.9(6) . . ?
O7A Cl3A O9A 109.3(5) . . ?
O9B Cl3B O8B 116.9(13) . . ?
O9B Cl3B O6B 102.6(17) . . ?
O8B Cl3B O6B 91.3(18) . . ?
O9B Cl3B O7B 117.1(9) . . ?
O8B Cl3B O7B 114.3(15) . . ?
O6B Cl3B O7B 110.3(15) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.668
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.176
####################################################################### 
# 
# 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_rf2666
_database_code_depnum_ccdc_archive 'CCDC 1060470'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu2(L-Cl-O)(C3H3N2)(ClO4)](ClO4)'
_chemical_formula_moiety         'C35 H33 Cl2 Cu2 N8 O5, Cl O4'
_chemical_formula_sum            'C35 H33 Cl3 Cu2 N8 O9'
_chemical_formula_weight         943.14

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.3363(10)
_cell_length_b                   10.3267(6)
_cell_length_c                   23.9249(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.810(2)
_cell_angle_gamma                90.00
_cell_volume                     3863.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3000
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      26.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_T_max  0.8001
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40785
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.80
_reflns_number_total             8253
_reflns_number_gt                6204
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0196P)²+66.6360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8253
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_ref         0.2343
_refine_ls_wR_factor_gt          0.2195
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.003
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.22965(4) 0.17889(8) 0.53634(3) 0.02623(17) Uani 1 d . . .
Cu2 Cu 0.20313(5) 0.14332(9) 0.38820(3) 0.0338(2) Uani 1 d . . .
Cl1 Cl 0.53329(10) -0.33048(16) 0.52353(6) 0.0349(4) Uani 1 d . . .
Cl2 Cl 0.12647(11) 0.3115(2) 0.65147(8) 0.0493(5) Uani 1 d . . .
O1 O 0.2786(2) 0.0883(4) 0.46787(16) 0.0277(10) Uani 1 d . . .
O2 O 0.1222(4) 0.2182(6) 0.6055(2) 0.0679(19) Uani 1 d . . .
O3 O 0.0455(4) 0.3325(8) 0.6574(3) 0.097(2) Uani 1 d . . .
O4 O 0.1861(4) 0.2650(7) 0.7027(2) 0.0653(19) Uani 1 d . . .
O5 O 0.1581(4) 0.4312(6) 0.6357(3) 0.069(2) Uani 1 d . . .
N1 N 0.3264(3) 0.1122(5) 0.60306(19) 0.0233(11) Uani 1 d . . .
N2 N 0.1792(3) 0.0025(5) 0.5422(2) 0.0290(12) Uani 1 d . . .
N3 N 0.2921(3) 0.3461(5) 0.5590(2) 0.0285(12) Uani 1 d . . .
N4 N 0.2531(3) 0.0058(5) 0.3477(2) 0.0316(13) Uani 1 d . . .
N6 N 0.2756(3) 0.2637(5) 0.35076(19) 0.0267(12) Uani 1 d . . .
N7 N 0.1376(3) 0.2627(6) 0.4762(2) 0.0340(14) Uani 1 d . . .
N8 N 0.1440(3) 0.2732(7) 0.4209(2) 0.0467(17) Uani 1 d . . .
C1 C 0.3320(3) -0.0105(6) 0.4806(2) 0.0231(13) Uani 1 d . . .
C2 C 0.3323(4) -0.1110(6) 0.4401(2) 0.0253(14) Uani 1 d . . .
C3 C 0.3942(4) -0.2066(6) 0.4530(2) 0.0292(15) Uani 1 d . . .
H3 H 0.3953 -0.2696 0.4243 0.035 Uiso 1 calc R . .
C4 C 0.4550(4) -0.2116(6) 0.5075(2) 0.0251(14) Uani 1 d . . .
C5 C 0.4518(3) -0.1201(6) 0.5493(2) 0.0231(13) Uani 1 d . . .
H5 H 0.4910 -0.1264 0.5872 0.028 Uiso 1 calc R . .
C6 C 0.3927(3) -0.0190(6) 0.5372(2) 0.0216(13) Uani 1 d . . .
C7 C 0.2650(4) -0.1173(7) 0.3817(2) 0.0347(16) Uani 1 d . . .
H7A H 0.2806 -0.1866 0.3581 0.042 Uiso 1 calc R . .
H7B H 0.2098 -0.1416 0.3881 0.042 Uiso 1 calc R . .
C15 C 0.3342(4) 0.0535(6) 0.3393(3) 0.0310(15) Uani 1 d . . .
H15A H 0.3444 0.0099 0.3051 0.037 Uiso 1 calc R . .
H15B H 0.3821 0.0318 0.3741 0.037 Uiso 1 calc R . .
C16 C 0.3312(4) 0.1965(6) 0.3300(2) 0.0258(14) Uani 1 d . . .
C17 C 0.3858(4) 0.2583(6) 0.3035(2) 0.0293(15) Uani 1 d . . .
H17 H 0.4244 0.2095 0.2889 0.035 Uiso 1 calc R . .
C19 C 0.3830(4) 0.3920(7) 0.2988(2) 0.0369(17) Uani 1 d . . .
H19 H 0.4196 0.4361 0.2806 0.044 Uiso 1 calc R . .
C20 C 0.3277(5) 0.4593(8) 0.3203(3) 0.0435(19) Uani 1 d . . .
H20 H 0.3253 0.5511 0.3174 0.052 Uiso 1 calc R . .
C21 C 0.2757(5) 0.3946(7) 0.3460(3) 0.0428(19) Uani 1 d . . .
H21 H 0.2377 0.4432 0.3613 0.051 Uiso 1 calc R . .
C22 C 0.2979(4) -0.0039(6) 0.6293(2) 0.0310(15) Uani 1 d . . .
H22A H 0.2791 0.0226 0.6634 0.037 Uiso 1 calc R . .
H22B H 0.3464 -0.0647 0.6431 0.037 Uiso 1 calc R . .
C23 C 0.2260(4) -0.0703(7) 0.5857(3) 0.0318(15) Uani 1 d . . .
C24 C 0.2060(4) -0.2017(7) 0.5922(3) 0.0407(18) Uani 1 d . . .
H24 H 0.2385 -0.2525 0.6240 0.049 Uiso 1 calc R . .
C25 C 0.1370(5) -0.2528(8) 0.5502(4) 0.054(2) Uani 1 d . . .
H25 H 0.1219 -0.3410 0.5527 0.065 Uiso 1 calc R . .
C26 C 0.0892(5) -0.1770(8) 0.5043(4) 0.055(2) Uani 1 d . . .
H26 H 0.0416 -0.2119 0.4754 0.066 Uiso 1 calc R . .
C27 C 0.1129(4) -0.0511(7) 0.5021(3) 0.0370(18) Uani 1 d . . .
H27 H 0.0810 0.0013 0.4707 0.044 Uiso 1 calc R . .
C28 C 0.3496(4) 0.2214(6) 0.6458(2) 0.0288(15) Uani 1 d . . .
H28A H 0.3087 0.2253 0.6693 0.035 Uiso 1 calc R . .
H28B H 0.4076 0.2073 0.6727 0.035 Uiso 1 calc R . .
C29 C 0.3474(4) 0.3456(7) 0.6136(2) 0.0296(15) Uani 1 d . . .
C30 C 0.3943(4) 0.4516(7) 0.6372(3) 0.0346(16) Uani 1 d . . .
H30 H 0.4322 0.4482 0.6757 0.041 Uiso 1 calc R . .
C31 C 0.3863(5) 0.5645(8) 0.6046(3) 0.044(2) Uani 1 d . . .
H31 H 0.4196 0.6387 0.6202 0.053 Uiso 1 calc R . .
C32 C 0.3297(4) 0.5675(7) 0.5497(3) 0.0374(17) Uani 1 d . . .
H32 H 0.3220 0.6446 0.5271 0.045 Uiso 1 calc R . .
C33 C 0.2840(4) 0.4567(6) 0.5277(2) 0.0299(15) Uani 1 d . . .
H33 H 0.2457 0.4585 0.4893 0.036 Uiso 1 calc R . .
C40 C 0.4021(3) 0.0857(6) 0.5813(2) 0.0224(13) Uani 1 d . . .
H40A H 0.4168 0.1667 0.5643 0.027 Uiso 1 calc R . .
H40B H 0.4512 0.0637 0.6153 0.027 Uiso 1 calc R . .
C41 C 0.0834(4) 0.3570(8) 0.4823(3) 0.045(2) Uani 1 d . . .
H41 H 0.0690 0.3736 0.5174 0.054 Uiso 1 calc R . .
C42 C 0.0518(5) 0.4260(9) 0.4313(4) 0.063(2) Uani 1 d . . .
H42 H 0.0116 0.4949 0.4236 0.075 Uiso 1 calc R . .
C43 C 0.0927(5) 0.3708(10) 0.3942(3) 0.062(3) Uani 1 d . . .
H43 H 0.0856 0.3979 0.3552 0.074 Uiso 1 calc R . .
C8A C 0.1978(7) -0.0332(13) 0.2881(5) 0.023(3) Uani 0.492(7) d P A 1
H8AA H 0.2157 -0.1188 0.2771 0.027 Uiso 0.492(7) calc PR A 1
H8AB H 0.2028 0.0311 0.2585 0.027 Uiso 0.492(7) calc PR A 1
N5A N 0.0920(7) 0.0412(12) 0.3327(5) 0.032(3) Uani 0.492(7) d P A 1
C9A C 0.1068(9) -0.0389(15) 0.2912(6) 0.034(3) Uani 0.492(7) d P A 1
C10A C 0.0425(10) -0.1118(16) 0.2576(7) 0.043(4) Uani 0.492(7) d P A 1
H10A H 0.0524 -0.1669 0.2285 0.051 Uiso 0.492(7) calc PR A 1
C11A C -0.0392(11) -0.1057(18) 0.2659(7) 0.054(4) Uani 0.492(7) d P A 1
H11A H -0.0838 -0.1601 0.2439 0.064 Uiso 0.492(7) calc PR A 1
C12A C -0.0553(8) -0.0140(14) 0.3091(6) 0.034(3) Uani 0.492(7) d P A 1
H12A H -0.1105 -0.0027 0.3142 0.041 Uiso 0.492(7) calc PR A 1
C13A C 0.0143(8) 0.0533(15) 0.3411(6) 0.034(3) Uani 0.492(7) d P A 1
H13A H 0.0078 0.1108 0.3705 0.041 Uiso 0.492(7) calc PR A 1
C9B C 0.0951(7) 0.0026(12) 0.3005(5) 0.020(3) Uani 0.508(7) d P A 2
C10B C 0.0260(9) -0.0618(17) 0.2623(6) 0.042(3) Uani 0.508(7) d P A 2
H10B H 0.0329 -0.1136 0.2311 0.050 Uiso 0.508(7) calc PR A 2
C11B C -0.0533(10) -0.0462(18) 0.2720(7) 0.050(4) Uani 0.508(7) d P A 2
H11B H -0.1003 -0.0970 0.2503 0.060 Uiso 0.508(7) calc PR A 2
C12B C -0.0654(13) 0.046(2) 0.3145(8) 0.064(4) Uani 0.508(7) d P A 2
H12B H -0.1206 0.0675 0.3174 0.077 Uiso 0.508(7) calc PR A 2
C13B C 0.0085(9) 0.1017(16) 0.3509(7) 0.039(3) Uani 0.508(7) d P A 2
H13B H 0.0043 0.1539 0.3826 0.047 Uiso 0.508(7) calc PR A 2
C8B C 0.1810(8) -0.0006(13) 0.2906(5) 0.020(3) Uani 0.508(7) d P A 2
H8BA H 0.1863 0.0735 0.2656 0.024 Uiso 0.508(7) calc PR A 2
H8BB H 0.1867 -0.0812 0.2697 0.024 Uiso 0.508(7) calc PR A 2
N5B N 0.0866(7) 0.0838(11) 0.3426(4) 0.023(2) Uani 0.508(7) d P A 2
Cl3 Cl 0.59303(10) 0.26837(16) 0.23781(6) 0.0318(4) Uani 1 d . . .
O6 O 0.5776(3) 0.2416(5) 0.17653(18) 0.0458(13) Uani 1 d . . .
O7 O 0.5565(3) 0.1658(5) 0.26348(19) 0.0417(12) Uani 1 d . . .
O8 O 0.6819(4) 0.2780(7) 0.2652(3) 0.070(2) Uani 1 d . . .
O9 O 0.5510(3) 0.3885(5) 0.2424(2) 0.0438(12) Uani 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N7 1.957(5) . ?
Cu1 N3 1.999(5) . ?
Cu1 N1 2.015(4) . ?
Cu1 N2 2.020(6) . ?
Cu1 O1 2.227(4) . ?
Cu1 O2 2.769(7) . ?
Cu2 N8 1.944(7) . ?
Cu2 N5B 1.997(10) . ?
Cu2 N4 2.020(6) . ?
Cu2 O1 2.029(4) . ?
Cu2 N6 2.088(5) . ?
Cu2 N5A 2.186(11) . ?
Cl1 C4 1.734(6) . ?
Cl2 O3 1.388(6) . ?
Cl2 O4 1.410(6) . ?
Cl2 O5 1.431(7) . ?
Cl2 O2 1.448(6) . ?
O1 C1 1.319(7) . ?
N1 C22 1.488(8) . ?
N1 C28 1.496(8) . ?
N1 C40 1.500(7) . ?
N2 C23 1.331(8) . ?
N2 C27 1.340(8) . ?
N3 C33 1.353(8) . ?
N3 C29 1.356(7) . ?
N4 C15 1.480(8) . ?
N4 C7 1.492(8) . ?
N4 C8A 1.505(12) . ?
N4 C8B 1.524(11) . ?
N6 C16 1.346(8) . ?
N6 C21 1.357(9) . ?
N7 C41 1.352(9) . ?
N7 N8 1.362(7) . ?
N8 C43 1.348(10) . ?
C1 C2 1.421(8) . ?
C1 C6 1.429(7) . ?
C2 C3 1.383(9) . ?
C2 C7 1.509(7) . ?
C3 C4 1.393(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(8) . ?
C5 C6 1.394(8) . ?
C5 H5 0.9500 . ?
C6 C40 1.488(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C15 C16 1.492(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.391(8) . ?
C17 C19 1.385(10) . ?
C17 H17 0.9500 . ?
C19 C20 1.354(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.361(10) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.493(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.416(10) . ?
C24 C25 1.378(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.362(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.491(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.361(9) . ?
C30 C31 1.388(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.370(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.378(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(12) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C8A C9A 1.512(19) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
N5A C13A 1.347(18) . ?
N5A C9A 1.366(19) . ?
C9A C10A 1.35(2) . ?
C10A C11A 1.41(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.48(2) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.363(18) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C9B N5B 1.347(16) . ?
C9B C10B 1.399(18) . ?
C9B C8B 1.490(18) . ?
C10B C11B 1.39(2) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.45(3) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.39(2) . ?
C12B H12B 0.9500 . ?
C13B N5B 1.359(19) . ?
C13B H13B 0.9500 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
Cl3 O8 1.413(6) . ?
Cl3 O7 1.438(5) . ?
Cl3 O9 1.437(5) . ?
Cl3 O6 1.441(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Cu1 N3 92.4(2) . . ?
N7 Cu1 N1 173.5(2) . . ?
N3 Cu1 N1 81.87(19) . . ?
N7 Cu1 N2 102.0(2) . . ?
N3 Cu1 N2 161.09(19) . . ?
N1 Cu1 N2 83.05(19) . . ?
N7 Cu1 O1 90.47(19) . . ?
N3 Cu1 O1 107.42(18) . . ?
N1 Cu1 O1 94.18(17) . . ?
N2 Cu1 O1 84.97(18) . . ?
N7 Cu1 O2 83.7(2) . . ?
N3 Cu1 O2 94.2(2) . . ?
N1 Cu1 O2 93.65(18) . . ?
N2 Cu1 O2 75.5(2) . . ?
O1 Cu1 O2 157.87(17) . . ?
N8 Cu2 N5B 85.8(4) . . ?
N8 Cu2 N4 174.1(2) . . ?
N5B Cu2 N4 88.5(3) . . ?
N8 Cu2 O1 93.04(19) . . ?
N5B Cu2 O1 130.6(3) . . ?
N4 Cu2 O1 91.94(18) . . ?
N8 Cu2 N6 99.9(2) . . ?
N5B Cu2 N6 121.2(3) . . ?
N4 Cu2 N6 81.6(2) . . ?
O1 Cu2 N6 107.68(17) . . ?
N8 Cu2 N5A 98.9(4) . . ?
N4 Cu2 N5A 75.5(4) . . ?
O1 Cu2 N5A 127.4(3) . . ?
N6 Cu2 N5A 120.1(3) . . ?
O3 Cl2 O4 113.8(4) . . ?
O3 Cl2 O5 108.6(4) . . ?
O4 Cl2 O5 108.2(4) . . ?
O3 Cl2 O2 110.1(4) . . ?
O4 Cl2 O2 107.5(4) . . ?
O5 Cl2 O2 108.4(4) . . ?
C1 O1 Cu2 128.0(4) . . ?
C1 O1 Cu1 120.6(3) . . ?
Cu2 O1 Cu1 108.85(18) . . ?
Cl2 O2 Cu1 130.7(4) . . ?
C22 N1 C28 111.6(4) . . ?
C22 N1 C40 112.9(5) . . ?
C28 N1 C40 107.6(4) . . ?
C22 N1 Cu1 109.9(3) . . ?
C28 N1 Cu1 105.6(3) . . ?
C40 N1 Cu1 108.9(3) . . ?
C23 N2 C27 119.2(6) . . ?
C23 N2 Cu1 114.2(4) . . ?
C27 N2 Cu1 125.7(4) . . ?
C33 N3 C29 117.9(5) . . ?
C33 N3 Cu1 128.2(4) . . ?
C29 N3 Cu1 113.8(4) . . ?
C15 N4 C7 112.1(5) . . ?
C15 N4 C8A 106.0(6) . . ?
C7 N4 C8A 103.7(6) . . ?
C15 N4 C8B 112.5(6) . . ?
C7 N4 C8B 113.4(6) . . ?
C15 N4 Cu2 109.4(4) . . ?
C7 N4 Cu2 110.1(4) . . ?
C8A N4 Cu2 115.4(6) . . ?
C8B N4 Cu2 98.4(6) . . ?
C16 N6 C21 117.7(6) . . ?
C16 N6 Cu2 112.2(4) . . ?
C21 N6 Cu2 130.1(5) . . ?
C41 N7 N8 106.5(5) . . ?
C41 N7 Cu1 128.8(5) . . ?
N8 N7 Cu1 119.4(4) . . ?
C43 N8 N7 107.9(6) . . ?
C43 N8 Cu2 129.7(5) . . ?
N7 N8 Cu2 121.5(5) . . ?
O1 C1 C2 122.6(5) . . ?
O1 C1 C6 119.9(5) . . ?
C2 C1 C6 117.6(5) . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 C7 117.8(6) . . ?
C1 C2 C7 121.2(5) . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 Cl1 120.2(4) . . ?
C3 C4 Cl1 120.9(5) . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 C40 118.3(5) . . ?
C1 C6 C40 121.9(5) . . ?
N4 C7 C2 114.4(5) . . ?
N4 C7 H7A 108.7 . . ?
C2 C7 H7A 108.7 . . ?
N4 C7 H7B 108.7 . . ?
C2 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N4 C15 C16 110.9(5) . . ?
N4 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
N6 C16 C17 121.5(6) . . ?
N6 C16 C15 116.8(5) . . ?
C17 C16 C15 121.6(6) . . ?
C19 C17 C16 118.9(6) . . ?
C19 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C20 C19 C17 119.4(6) . . ?
C20 C19 H19 120.3 . . ?
C17 C19 H19 120.3 . . ?
C19 C20 C21 119.5(7) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 N6 122.9(7) . . ?
C20 C21 H21 118.5 . . ?
N6 C21 H21 118.5 . . ?
N1 C22 C23 110.7(5) . . ?
N1 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N2 C23 C24 121.9(6) . . ?
N2 C23 C22 116.4(6) . . ?
C24 C23 C22 121.6(6) . . ?
C25 C24 C23 117.0(7) . . ?
C25 C24 H24 121.5 . . ?
C23 C24 H24 121.5 . . ?
C24 C25 C26 120.9(8) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 117.9(7) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
N2 C27 C26 123.1(6) . . ?
N2 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C29 C28 N1 109.4(4) . . ?
C29 C28 H28A 109.8 . . ?
N1 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
N1 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
N3 C29 C30 122.3(6) . . ?
N3 C29 C28 114.2(5) . . ?
C30 C29 C28 123.4(5) . . ?
C29 C30 C31 119.5(6) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 119.0(7) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 119.2(7) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
N3 C33 C32 122.0(5) . . ?
N3 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C6 C40 N1 116.9(5) . . ?
C6 C40 H40A 108.1 . . ?
N1 C40 H40A 108.1 . . ?
C6 C40 H40B 108.1 . . ?
N1 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
N7 C41 C42 111.5(7) . . ?
N7 C41 H41 124.3 . . ?
C42 C41 H41 124.3 . . ?
C41 C42 C43 103.2(7) . . ?
C41 C42 H42 128.4 . . ?
C43 C42 H42 128.4 . . ?
N8 C43 C42 110.8(7) . . ?
N8 C43 H43 124.6 . . ?
C42 C43 H43 124.6 . . ?
N4 C8A C9A 107.0(10) . . ?
N4 C8A H8AA 110.3 . . ?
C9A C8A H8AA 110.3 . . ?
N4 C8A H8AB 110.3 . . ?
C9A C8A H8AB 110.3 . . ?
H8AA C8A H8AB 108.6 . . ?
C13A N5A C9A 122.5(12) . . ?
C13A N5A Cu2 121.2(10) . . ?
C9A N5A Cu2 116.3(9) . . ?
C10A C9A N5A 119.9(14) . . ?
C10A C9A C8A 126.8(14) . . ?
N5A C9A C8A 113.3(11) . . ?
C9A C10A C11A 119.8(16) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C10A C11A C12A 119.7(14) . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A H11A 120.2 . . ?
C13A C12A C11A 115.5(13) . . ?
C13A C12A H12A 122.3 . . ?
C11A C12A H12A 122.3 . . ?
C12A C13A N5A 122.5(14) . . ?
C12A C13A H13A 118.7 . . ?
N5A C13A H13A 118.7 . . ?
N5B C9B C10B 123.1(12) . . ?
N5B C9B C8B 115.9(10) . . ?
C10B C9B C8B 120.3(12) . . ?
C9B C10B C11B 116.8(14) . . ?
C9B C10B H10B 121.6 . . ?
C11B C10B H10B 121.6 . . ?
C10B C11B C12B 121.1(15) . . ?
C10B C11B H11B 119.5 . . ?
C12B C11B H11B 119.5 . . ?
C13B C12B C11B 116.1(17) . . ?
C13B C12B H12B 121.9 . . ?
C11B C12B H12B 121.9 . . ?
N5B C13B C12B 122.3(16) . . ?
N5B C13B H13B 118.9 . . ?
C12B C13B H13B 118.9 . . ?
C9B C8B N4 112.1(9) . . ?
C9B C8B H8BA 109.2 . . ?
N4 C8B H8BA 109.2 . . ?
C9B C8B H8BB 109.2 . . ?
N4 C8B H8BB 109.2 . . ?
H8BA C8B H8BB 107.9 . . ?
C9B N5B C13B 119.8(11) . . ?
C9B N5B Cu2 108.2(8) . . ?
C13B N5B Cu2 131.7(9) . . ?
O8 Cl3 O7 110.6(3) . . ?
O8 Cl3 O9 110.7(4) . . ?
O7 Cl3 O9 109.7(3) . . ?
O8 Cl3 O6 109.8(4) . . ?
O7 Cl3 O6 108.8(3) . . ?
O9 Cl3 O6 107.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41 N7 N8 C43 -1.4(8) . . . . ?
Cu1 N7 N8 C43 -157.9(5) . . . . ?
C41 N7 N8 Cu2 -171.7(5) . . . . ?
O1 C1 C2 C3 173.9(5) . . . . ?
C6 C1 C2 C3 -6.0(8) . . . . ?
O1 C1 C2 C7 -6.3(9) . . . . ?
C6 C1 C2 C7 173.8(5) . . . . ?
C1 C2 C3 C4 4.0(9) . . . . ?
C7 C2 C3 C4 -175.8(6) . . . . ?
C2 C3 C4 C5 1.0(9) . . . . ?
C2 C3 C4 Cl1 -179.4(5) . . . . ?
C3 C4 C5 C6 -3.7(9) . . . . ?
Cl1 C4 C5 C6 176.6(4) . . . . ?
C4 C5 C6 C1 1.6(9) . . . . ?
C4 C5 C6 C40 -171.0(5) . . . . ?
O1 C1 C6 C5 -176.7(5) . . . . ?
C2 C1 C6 C5 3.3(8) . . . . ?
O1 C1 C6 C40 -4.5(8) . . . . ?
C2 C1 C6 C40 175.5(5) . . . . ?
C15 N4 C7 C2 54.8(7) . . . . ?
C8A N4 C7 C2 168.7(7) . . . . ?
C8B N4 C7 C2 -176.4(7) . . . . ?
C3 C2 C7 N4 -129.2(6) . . . . ?
C1 C2 C7 N4 51.0(8) . . . . ?
C7 N4 C15 C16 -154.9(5) . . . . ?
C8A N4 C15 C16 92.6(7) . . . . ?
C8B N4 C15 C16 75.9(8) . . . . ?
C21 N6 C16 C17 -1.3(8) . . . . ?
C21 N6 C16 C15 175.9(5) . . . . ?
N4 C15 C16 N6 23.3(7) . . . . ?
N4 C15 C16 C17 -159.5(5) . . . . ?
N6 C16 C17 C19 0.4(8) . . . . ?
C15 C16 C17 C19 -176.7(5) . . . . ?
C16 C17 C19 C20 0.4(8) . . . . ?
C17 C19 C20 C21 -0.2(9) . . . . ?
C19 C20 C21 N6 -0.8(10) . . . . ?
C16 N6 C21 C20 1.5(9) . . . . ?
C28 N1 C22 C23 142.1(5) . . . . ?
C40 N1 C22 C23 -96.5(5) . . . . ?
C27 N2 C23 C24 -2.4(9) . . . . ?
C27 N2 C23 C22 -179.0(6) . . . . ?
N1 C22 C23 N2 -24.4(8) . . . . ?
N1 C22 C23 C24 159.0(6) . . . . ?
N2 C23 C24 C25 2.0(11) . . . . ?
C22 C23 C24 C25 178.4(7) . . . . ?
C23 C24 C25 C26 -0.8(12) . . . . ?
C24 C25 C26 C27 0.2(13) . . . . ?
C23 N2 C27 C26 1.7(10) . . . . ?
C25 C26 C27 N2 -0.6(12) . . . . ?
C22 N1 C28 C29 -160.0(5) . . . . ?
C40 N1 C28 C29 75.6(5) . . . . ?
C33 N3 C29 C30 -0.1(9) . . . . ?
C33 N3 C29 C28 177.7(5) . . . . ?
N1 C28 C29 N3 28.2(7) . . . . ?
N1 C28 C29 C30 -154.1(6) . . . . ?
N3 C29 C30 C31 -0.5(10) . . . . ?
C28 C29 C30 C31 -178.1(6) . . . . ?
C29 C30 C31 C32 1.4(11) . . . . ?
C30 C31 C32 C33 -1.8(11) . . . . ?
C29 N3 C33 C32 -0.3(9) . . . . ?
C31 C32 C33 N3 1.3(10) . . . . ?
C5 C6 C40 N1 -124.2(5) . . . . ?
C1 C6 C40 N1 63.5(7) . . . . ?
C22 N1 C40 C6 57.4(6) . . . . ?
C28 N1 C40 C6 -179.0(5) . . . . ?
N8 N7 C41 C42 2.3(8) . . . . ?
N7 C41 C42 C43 -2.2(9) . . . . ?
N7 N8 C43 C42 0.0(9) . . . . ?
C41 C42 C43 N8 1.3(10) . . . . ?
C15 N4 C8A C9A -161.4(9) . . . . ?
C7 N4 C8A C9A 80.4(10) . . . . ?
C8B N4 C8A C9A -46(2) . . . . ?
C13A N5A C9A C10A -1(2) . . . . ?
C13A N5A C9A C8A 177.8(12) . . . . ?
N4 C8A C9A C10A -153.8(13) . . . . ?
N4 C8A C9A N5A 27.1(15) . . . . ?
N5A C9A C10A C11A -1(2) . . . . ?
C8A C9A C10A C11A -179.7(14) . . . . ?
C9A C10A C11A C12A 3(2) . . . . ?
C10A C11A C12A C13A -4(2) . . . . ?
C11A C12A C13A N5A 2(2) . . . . ?
C9A N5A C13A C12A 0(2) . . . . ?
N5B C9B C10B C11B -5(2) . . . . ?
C8B C9B C10B C11B -175.4(14) . . . . ?
C9B C10B C11B C12B 8(2) . . . . ?
C10B C11B C12B C13B -10(3) . . . . ?
C11B C12B C13B N5B 8(3) . . . . ?
N5B C9B C8B N4 39.8(15) . . . . ?
C10B C9B C8B N4 -148.9(12) . . . . ?
C15 N4 C8B C9B -157.6(9) . . . . ?
C7 N4 C8B C9B 73.8(11) . . . . ?
C8A N4 C8B C9B 132(3) . . . . ?
C10B C9B N5B C13B 3(2) . . . . ?
C8B C9B N5B C13B 174.0(12) . . . . ?
C12B C13B N5B C9B -5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.80
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.150
####################################################################### 
# 
# 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_rf2746
_database_code_depnum_ccdc_archive 'CCDC 1060471'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu2(L-Cl-O)(Mu2-PO2(OC6H5)2](ClO4)2'
_chemical_formula_moiety         'C44 H40 Cl Cu2 N6 O5 P, 2(Cl O4)'
_chemical_formula_sum            'C44 H40 Cl3 Cu2 N6 O13 P'
_chemical_formula_weight         1125.24

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'
P P 0.1023 0.0942 '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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.9409(11)
_cell_length_b                   42.116(5)
_cell_length_c                   10.8358(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.104(5)
_cell_angle_gamma                90.00
_cell_volume                     4418.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6114
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      25.29

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7199
_exptl_absorpt_correction_T_max  0.8148
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            69771
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         0.97
_diffrn_reflns_theta_max         25.30
_reflns_number_total             7989
_reflns_number_gt                5971
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0567P)²+32.5528P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7989
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2165
_refine_ls_wR_factor_gt          0.2040
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_restrained_S_all      1.353
_refine_ls_shift/su_max          0.003
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.93797(6) 0.122824(14) 0.08864(6) 0.01140(15) Uani 1 d . . .
Cu2 Cu 0.57273(6) 0.116889(14) -0.03866(6) 0.01152(15) Uani 1 d . . .
O1 O 0.7469(3) 0.14105(8) 0.0215(3) 0.0121(8) Uani 1 d . . .
N1 N 0.9908(4) 0.15703(10) 0.2235(4) 0.0122(10) Uani 1 d . . .
N2 N 1.0187(4) 0.15512(10) -0.0289(4) 0.0128(10) Uani 1 d . . .
N3 N 1.1068(4) 0.10195(10) 0.1962(4) 0.0138(11) Uani 1 d . . .
N4 N 0.4843(4) 0.15127(10) -0.1658(4) 0.0131(10) Uani 1 d . . .
N5 N 0.4820(4) 0.14435(10) 0.0916(4) 0.0138(11) Uani 1 d . . .
N6 N 0.4061(4) 0.09242(10) -0.1284(4) 0.0140(11) Uani 1 d . . .
O10 O 0.8981(3) 0.08476(8) -0.0173(3) 0.0153(9) Uani 1 d . . .
O11 O 0.6617(3) 0.07622(8) 0.0302(3) 0.0142(9) Uani 1 d . . .
P4 P 0.77932(13) 0.06313(3) -0.01870(13) 0.0128(3) Uani 1 d . . .
O12 O 0.7315(4) 0.05050(8) -0.1597(3) 0.0160(9) Uani 1 d . . .
O13 O 0.8318(4) 0.03075(8) 0.0533(3) 0.0159(9) Uani 1 d . . .
Cl1 Cl 0.71748(16) 0.28069(3) 0.01884(16) 0.0311(4) Uani 1 d . . .
C1 C 0.7365(5) 0.17339(12) 0.0220(5) 0.0135(12) Uani 1 d . . .
C2 C 0.7938(5) 0.19094(12) 0.1296(5) 0.0142(13) Uani 1 d . . .
C5 C 0.6624(5) 0.22265(13) -0.0886(6) 0.0191(14) Uani 1 d . . .
H5 H 0.6171 0.2336 -0.1631 0.023 Uiso 1 calc R . .
C7 C 0.8673(5) 0.17391(12) 0.2480(5) 0.0138(12) Uani 1 d . . .
H7A H 0.8966 0.1894 0.3177 0.017 Uiso 1 calc R . .
H7B H 0.8040 0.1584 0.2739 0.017 Uiso 1 calc R . .
C3 C 0.7865(5) 0.22366(12) 0.1288(5) 0.0167(13) Uani 1 d . . .
H3 H 0.8258 0.2354 0.2032 0.020 Uiso 1 calc R . .
C6 C 0.6692(5) 0.18947(12) -0.0876(5) 0.0153(13) Uani 1 d . . .
C4 C 0.7222(5) 0.23932(12) 0.0198(6) 0.0184(14) Uani 1 d . . .
C9 C 1.1575(5) 0.11631(12) 0.3080(5) 0.0149(13) Uani 1 d . . .
C11 C 1.3575(6) 0.08341(13) 0.3460(5) 0.0215(14) Uani 1 d . . .
H11 H 1.4452 0.0774 0.3958 0.026 Uiso 1 calc R . .
C8 C 1.0644(5) 0.14097(12) 0.3427(5) 0.0165(13) Uani 1 d . . .
H8A H 0.9969 0.1309 0.3851 0.020 Uiso 1 calc R . .
H8B H 1.1191 0.1566 0.4015 0.020 Uiso 1 calc R . .
C13 C 1.1773(5) 0.07803(13) 0.1609(5) 0.0181(14) Uani 1 d . . .
H13 H 1.1410 0.0676 0.0827 0.022 Uiso 1 calc R . .
C12 C 1.3020(6) 0.06798(14) 0.2352(6) 0.0225(15) Uani 1 d . . .
H12 H 1.3489 0.0504 0.2093 0.027 Uiso 1 calc R . .
C10 C 1.2840(5) 0.10790(13) 0.3845(5) 0.0196(14) Uani 1 d . . .
H10 H 1.3195 0.1188 0.4619 0.023 Uiso 1 calc R . .
C14 C 1.0873(5) 0.17937(13) 0.1787(5) 0.0162(13) Uani 1 d . . .
H14A H 1.1833 0.1718 0.2096 0.019 Uiso 1 calc R . .
H14B H 1.0802 0.2006 0.2158 0.019 Uiso 1 calc R . .
C19 C 0.9928(5) 0.15571(14) -0.1564(6) 0.0231(15) Uani 1 d . . .
H19 H 0.9621 0.1368 -0.2022 0.028 Uiso 1 calc R . .
C16 C 1.0717(5) 0.21034(13) -0.0274(6) 0.0246(15) Uani 1 d . . .
H16 H 1.0974 0.2293 0.0194 0.030 Uiso 1 calc R . .
C15 C 1.0564(5) 0.18221(12) 0.0355(5) 0.0158(13) Uani 1 d . . .
C17 C 1.0497(6) 0.21058(14) -0.1572(6) 0.0246(15) Uani 1 d . . .
H17 H 1.0619 0.2295 -0.2011 0.029 Uiso 1 calc R . .
C18 C 1.0097(5) 0.18289(14) -0.2226(6) 0.0236(15) Uani 1 d . . .
H18 H 0.9938 0.1825 -0.3124 0.028 Uiso 1 calc R . .
C22 C 0.4326(5) 0.17186(12) 0.0346(5) 0.0138(12) Uani 1 d . . .
C23 C 0.4180(5) 0.19874(13) 0.1051(5) 0.0173(14) Uani 1 d . . .
H23 H 0.3845 0.2180 0.0638 0.021 Uiso 1 calc R . .
C21 C 0.3895(5) 0.17073(13) -0.1076(5) 0.0180(14) Uani 1 d . . .
H21A H 0.2951 0.1618 -0.1326 0.022 Uiso 1 calc R . .
H21B H 0.3864 0.1926 -0.1412 0.022 Uiso 1 calc R . .
C26 C 0.5170(5) 0.14318(13) 0.2181(5) 0.0184(14) Uani 1 d . . .
H26 H 0.5524 0.1239 0.2578 0.022 Uiso 1 calc R . .
C25 C 0.5038(6) 0.16890(14) 0.2932(5) 0.0205(13) Uani 1 d . . .
H25 H 0.5292 0.1673 0.3829 0.025 Uiso 1 calc R . .
C24 C 0.4525(6) 0.19713(14) 0.2348(6) 0.0247(15) Uani 1 d . . .
H24 H 0.4415 0.2152 0.2843 0.030 Uiso 1 calc R . .
C20 C 0.5942(5) 0.17106(13) -0.2023(5) 0.0168(13) Uani 1 d . . .
H20A H 0.5520 0.1859 -0.2710 0.020 Uiso 1 calc R . .
H20B H 0.6600 0.1572 -0.2334 0.020 Uiso 1 calc R . .
C32 C 0.3579(5) 0.06646(12) -0.0860(5) 0.0172(13) Uani 1 d . . .
H32 H 0.4122 0.0562 -0.0135 0.021 Uiso 1 calc R . .
C28 C 0.3321(5) 0.10660(12) -0.2336(5) 0.0137(12) Uani 1 d . . .
C27 C 0.4022(5) 0.13440(13) -0.2778(5) 0.0164(13) Uani 1 d . . .
H27A H 0.4634 0.1270 -0.3324 0.020 Uiso 1 calc R . .
H27B H 0.3325 0.1489 -0.3280 0.020 Uiso 1 calc R . .
C29 C 0.2026(5) 0.09562(13) -0.2946(5) 0.0174(13) Uani 1 d . . .
H29 H 0.1502 0.1063 -0.3670 0.021 Uiso 1 calc R . .
C31 C 0.2314(6) 0.05362(13) -0.1429(5) 0.0206(14) Uani 1 d . . .
H31 H 0.1996 0.0347 -0.1109 0.025 Uiso 1 calc R . .
C30 C 0.1518(6) 0.06878(13) -0.2472(5) 0.0182(13) Uani 1 d . . .
H30 H 0.0629 0.0608 -0.2862 0.022 Uiso 1 calc R . .
C33 C 0.6138(5) 0.03264(12) -0.2103(5) 0.0149(13) Uani 1 d . . .
C38 C 0.5660(5) 0.00866(12) -0.1434(5) 0.0166(13) Uani 1 d . . .
H38 H 0.6105 0.0043 -0.0579 0.020 Uiso 1 calc R . .
C36 C 0.3878(6) -0.00265(14) -0.3285(5) 0.0196(14) Uani 1 d . . .
H36 H 0.3113 -0.0151 -0.3702 0.024 Uiso 1 calc R . .
C39 C 0.9145(5) 0.02976(12) 0.1781(5) 0.0162(13) Uani 1 d . . .
C44 C 0.8909(5) 0.04946(12) 0.2715(5) 0.0170(13) Uani 1 d . . .
H44 H 0.8181 0.0646 0.2543 0.020 Uiso 1 calc R . .
C41 C 1.1001(6) 0.00449(14) 0.3207(6) 0.0223(15) Uani 1 d . . .
H41 H 1.1710 -0.0111 0.3379 0.027 Uiso 1 calc R . .
C34 C 0.5496(6) 0.03978(14) -0.3336(6) 0.0247(15) Uani 1 d . . .
H34 H 0.5823 0.0566 -0.3775 0.030 Uiso 1 calc R . .
C37 C 0.4512(5) -0.00883(13) -0.2045(6) 0.0194(14) Uani 1 d . . .
H37 H 0.4164 -0.0252 -0.1600 0.023 Uiso 1 calc R . .
C40 C 1.0179(5) 0.00734(13) 0.2000(5) 0.0177(13) Uani 1 d . . .
H40 H 1.0325 -0.0059 0.1334 0.021 Uiso 1 calc R . .
C43 C 0.9753(6) 0.04685(13) 0.3915(6) 0.0222(15) Uani 1 d . . .
H43 H 0.9618 0.0606 0.4570 0.027 Uiso 1 calc R . .
C35 C 0.4356(6) 0.02177(15) -0.3924(6) 0.0283(15) Uani 1 d . . .
H35 H 0.3901 0.0263 -0.4775 0.034 Uiso 1 calc R . .
C42 C 1.0791(6) 0.02435(14) 0.4170(6) 0.0263(16) Uani 1 d . . .
H42 H 1.1359 0.0225 0.4999 0.032 Uiso 1 calc R . .
Cl2 Cl 0.76040(14) 0.11101(4) 0.53056(14) 0.0274(4) Uani 1 d . . .
O2 O 0.7492(6) 0.10049(16) 0.4046(6) 0.081(2) Uani 1 d . . .
O3 O 0.6308(5) 0.11342(13) 0.5589(6) 0.0596(17) Uani 1 d . . .
O4 O 0.8508(6) 0.09164(15) 0.6186(5) 0.0662(18) Uani 1 d . . .
O5 O 0.8140(8) 0.14246(17) 0.5369(8) 0.102(3) Uani 1 d . . .
Cl3 Cl 0.27019(14) 0.21411(3) 0.51784(13) 0.0185(3) Uani 1 d . . .
O6 O 0.3312(4) 0.18403(9) 0.4988(4) 0.0268(11) Uani 1 d . . .
O7 O 0.2966(4) 0.23646(9) 0.4282(4) 0.0283(11) Uani 1 d . . .
O8 O 0.1241(4) 0.21011(10) 0.5021(5) 0.0396(13) Uani 1 d . . .
O9 O 0.3277(5) 0.22528(10) 0.6427(4) 0.0354(12) Uani 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O10 1.959(3) . ?
Cu1 N3 2.015(4) . ?
Cu1 O1 2.025(3) . ?
Cu1 N1 2.034(4) . ?
Cu1 N2 2.140(4) . ?
Cu2 O1 1.986(3) . ?
Cu2 O11 1.993(3) . ?
Cu2 N6 2.005(4) . ?
Cu2 N4 2.054(4) . ?
Cu2 N5 2.173(4) . ?
O1 C1 1.366(6) . ?
N1 C7 1.494(7) . ?
N1 C8 1.494(6) . ?
N1 C14 1.500(7) . ?
N2 C15 1.346(7) . ?
N2 C19 1.347(7) . ?
N3 C13 1.332(7) . ?
N3 C9 1.345(7) . ?
N4 C27 1.482(6) . ?
N4 C21 1.493(7) . ?
N4 C20 1.497(7) . ?
N5 C26 1.336(7) . ?
N5 C22 1.352(7) . ?
N6 C32 1.318(7) . ?
N6 C28 1.348(6) . ?
O10 P4 1.489(4) . ?
O11 P4 1.494(4) . ?
P4 O12 1.586(4) . ?
P4 O13 1.599(4) . ?
O12 C33 1.394(6) . ?
O13 C39 1.415(6) . ?
Cl1 C4 1.743(5) . ?
C1 C2 1.388(7) . ?
C1 C6 1.399(7) . ?
C2 C3 1.380(7) . ?
C2 C7 1.507(7) . ?
C5 C4 1.382(8) . ?
C5 C6 1.399(7) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3 C4 1.377(7) . ?
C3 H3 0.9500 . ?
C6 C20 1.511(7) . ?
C9 C10 1.386(7) . ?
C9 C8 1.495(8) . ?
C11 C12 1.367(8) . ?
C11 C10 1.382(8) . ?
C11 H11 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13 C12 1.382(7) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C10 H10 0.9500 . ?
C14 C15 1.517(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C19 C18 1.381(8) . ?
C19 H19 0.9500 . ?
C16 C17 1.374(9) . ?
C16 C15 1.392(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C22 C23 1.392(8) . ?
C22 C21 1.504(8) . ?
C23 C24 1.371(8) . ?
C23 H23 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C26 C25 1.379(8) . ?
C26 H26 0.9500 . ?
C25 C24 1.388(8) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C32 C31 1.379(7) . ?
C32 H32 0.9500 . ?
C28 C29 1.386(7) . ?
C28 C27 1.496(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 C30 1.384(8) . ?
C29 H29 0.9500 . ?
C31 C30 1.381(8) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
C33 C34 1.377(8) . ?
C33 C38 1.389(8) . ?
C38 C37 1.393(7) . ?
C38 H38 0.9500 . ?
C36 C37 1.373(8) . ?
C36 C35 1.383(9) . ?
C36 H36 0.9500 . ?
C39 C44 1.370(8) . ?
C39 C40 1.376(7) . ?
C44 C43 1.383(8) . ?
C44 H44 0.9500 . ?
C41 C40 1.381(8) . ?
C41 C42 1.389(9) . ?
C41 H41 0.9500 . ?
C34 C35 1.392(8) . ?
C34 H34 0.9500 . ?
C37 H37 0.9500 . ?
C40 H40 0.9500 . ?
C43 C42 1.382(8) . ?
C43 H43 0.9500 . ?
C35 H35 0.9500 . ?
C42 H42 0.9500 . ?
Cl2 O3 1.394(5) . ?
Cl2 O4 1.412(5) . ?
Cl2 O2 1.416(6) . ?
Cl2 O5 1.424(7) . ?
Cl3 O7 1.419(4) . ?
Cl3 O9 1.424(4) . ?
Cl3 O8 1.433(5) . ?
Cl3 O6 1.440(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Cu1 N3 90.77(16) . . ?
O10 Cu1 O1 92.92(14) . . ?
N3 Cu1 O1 164.48(17) . . ?
O10 Cu1 N1 170.17(16) . . ?
N3 Cu1 N1 81.24(17) . . ?
O1 Cu1 N1 93.33(15) . . ?
O10 Cu1 N2 102.98(16) . . ?
N3 Cu1 N2 104.25(17) . . ?
O1 Cu1 N2 89.61(15) . . ?
N1 Cu1 N2 84.64(17) . . ?
O1 Cu2 O11 92.16(14) . . ?
O1 Cu2 N6 170.07(17) . . ?
O11 Cu2 N6 89.28(15) . . ?
O1 Cu2 N4 93.88(15) . . ?
O11 Cu2 N4 160.56(16) . . ?
N6 Cu2 N4 81.73(17) . . ?
O1 Cu2 N5 88.46(15) . . ?
O11 Cu2 N5 115.38(16) . . ?
N6 Cu2 N5 99.79(17) . . ?
N4 Cu2 N5 83.27(17) . . ?
C1 O1 Cu2 116.8(3) . . ?
C1 O1 Cu1 116.2(3) . . ?
Cu2 O1 Cu1 126.90(17) . . ?
C7 N1 C8 108.8(4) . . ?
C7 N1 C14 111.7(4) . . ?
C8 N1 C14 109.9(4) . . ?
C7 N1 Cu1 112.1(3) . . ?
C8 N1 Cu1 107.2(3) . . ?
C14 N1 Cu1 107.0(3) . . ?
C15 N2 C19 118.8(5) . . ?
C15 N2 Cu1 109.2(3) . . ?
C19 N2 Cu1 127.7(4) . . ?
C13 N3 C9 119.0(4) . . ?
C13 N3 Cu1 126.0(4) . . ?
C9 N3 Cu1 114.7(3) . . ?
C27 N4 C21 109.1(4) . . ?
C27 N4 C20 110.5(4) . . ?
C21 N4 C20 112.0(4) . . ?
C27 N4 Cu2 106.5(3) . . ?
C21 N4 Cu2 108.6(3) . . ?
C20 N4 Cu2 110.0(3) . . ?
C26 N5 C22 118.9(5) . . ?
C26 N5 Cu2 126.7(3) . . ?
C22 N5 Cu2 108.7(3) . . ?
C32 N6 C28 119.4(4) . . ?
C32 N6 Cu2 125.7(3) . . ?
C28 N6 Cu2 114.5(3) . . ?
P4 O10 Cu1 124.1(2) . . ?
P4 O11 Cu2 120.1(2) . . ?
O10 P4 O11 117.0(2) . . ?
O10 P4 O12 106.2(2) . . ?
O11 P4 O12 112.2(2) . . ?
O10 P4 O13 110.30(19) . . ?
O11 P4 O13 109.7(2) . . ?
O12 P4 O13 100.21(19) . . ?
C33 O12 P4 127.0(4) . . ?
C39 O13 P4 123.1(3) . . ?
O1 C1 C2 121.1(4) . . ?
O1 C1 C6 120.1(4) . . ?
C2 C1 C6 118.8(5) . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 C7 119.7(5) . . ?
C1 C2 C7 119.3(4) . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N1 C7 C2 109.5(4) . . ?
N1 C7 H7A 109.8 . . ?
C2 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
C2 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C1 C6 C5 120.2(5) . . ?
C1 C6 C20 120.1(5) . . ?
C5 C6 C20 119.5(5) . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 Cl1 119.4(4) . . ?
C5 C4 Cl1 119.8(4) . . ?
N3 C9 C10 121.9(5) . . ?
N3 C9 C8 114.3(4) . . ?
C10 C9 C8 123.8(5) . . ?
C12 C11 C10 119.0(5) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N1 C8 C9 107.9(4) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N3 C13 C12 121.7(5) . . ?
N3 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C11 C10 C9 118.7(5) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N1 C14 C15 112.6(4) . . ?
N1 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N1 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N2 C19 C18 122.0(5) . . ?
N2 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N2 C15 C16 121.1(5) . . ?
N2 C15 C14 115.6(5) . . ?
C16 C15 C14 123.3(5) . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 119.3(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N5 C22 C23 121.3(5) . . ?
N5 C22 C21 115.5(5) . . ?
C23 C22 C21 123.2(5) . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
N4 C21 C22 112.9(4) . . ?
N4 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N4 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N5 C26 C25 122.6(5) . . ?
N5 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C25 C24 118.6(5) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N4 C20 C6 108.8(4) . . ?
N4 C20 H20A 109.9 . . ?
C6 C20 H20A 109.9 . . ?
N4 C20 H20B 109.9 . . ?
C6 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N6 C32 C31 122.4(5) . . ?
N6 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N6 C28 C29 121.7(5) . . ?
N6 C28 C27 114.4(4) . . ?
C29 C28 C27 123.9(5) . . ?
N4 C27 C28 108.9(4) . . ?
N4 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
N4 C27 H27B 109.9 . . ?
C28 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C28 C29 C30 118.3(5) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C32 C31 C30 118.7(5) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
C31 C30 C29 119.5(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C34 C33 C38 121.8(5) . . ?
C34 C33 O12 115.3(5) . . ?
C38 C33 O12 122.9(5) . . ?
C33 C38 C37 118.5(5) . . ?
C33 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C37 C36 C35 119.9(5) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C44 C39 C40 122.3(5) . . ?
C44 C39 O13 121.9(5) . . ?
C40 C39 O13 115.8(5) . . ?
C39 C44 C43 118.5(5) . . ?
C39 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C40 C41 C42 120.1(5) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C33 C34 C35 118.4(6) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C36 C37 C38 120.6(5) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C40 C41 118.8(5) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C42 C43 C44 120.6(6) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C43 C42 C41 119.7(5) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
O3 Cl2 O4 111.8(4) . . ?
O3 Cl2 O2 111.2(4) . . ?
O4 Cl2 O2 111.7(4) . . ?
O3 Cl2 O5 106.0(4) . . ?
O4 Cl2 O5 109.3(4) . . ?
O2 Cl2 O5 106.5(5) . . ?
O7 Cl3 O9 109.6(3) . . ?
O7 Cl3 O8 109.7(3) . . ?
O9 Cl3 O8 109.2(3) . . ?
O7 Cl3 O6 109.6(3) . . ?
O9 Cl3 O6 109.6(3) . . ?
O8 Cl3 O6 109.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 P4 O12 C33 -171.7(4) . . . . ?
O11 P4 O12 C33 -42.8(4) . . . . ?
O13 P4 O12 C33 73.5(4) . . . . ?
O10 P4 O13 C39 53.4(4) . . . . ?
O11 P4 O13 C39 -76.9(4) . . . . ?
O12 P4 O13 C39 165.0(4) . . . . ?
O1 C1 C2 C3 178.2(5) . . . . ?
C6 C1 C2 C3 -0.9(8) . . . . ?
O1 C1 C2 C7 -0.6(7) . . . . ?
C6 C1 C2 C7 -179.7(5) . . . . ?
C8 N1 C7 C2 178.6(4) . . . . ?
C14 N1 C7 C2 57.1(5) . . . . ?
C3 C2 C7 N1 -115.5(5) . . . . ?
C1 C2 C7 N1 63.3(6) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C7 C2 C3 C4 178.5(5) . . . . ?
O1 C1 C6 C5 -177.9(5) . . . . ?
C2 C1 C6 C5 1.2(8) . . . . ?
O1 C1 C6 C20 6.7(8) . . . . ?
C2 C1 C6 C20 -174.2(5) . . . . ?
C4 C5 C6 C1 -0.4(8) . . . . ?
C4 C5 C6 C20 175.1(5) . . . . ?
C2 C3 C4 C5 1.2(9) . . . . ?
C2 C3 C4 Cl1 -178.4(4) . . . . ?
C6 C5 C4 C3 -0.8(9) . . . . ?
C6 C5 C4 Cl1 178.7(4) . . . . ?
C13 N3 C9 C10 3.0(8) . . . . ?
C13 N3 C9 C8 -175.2(5) . . . . ?
C7 N1 C8 C9 162.1(4) . . . . ?
C14 N1 C8 C9 -75.3(5) . . . . ?
N3 C9 C8 N1 -35.0(6) . . . . ?
C10 C9 C8 N1 146.8(5) . . . . ?
C9 N3 C13 C12 -1.0(8) . . . . ?
C10 C11 C12 C13 3.1(9) . . . . ?
N3 C13 C12 C11 -2.1(9) . . . . ?
C12 C11 C10 C9 -1.2(9) . . . . ?
N3 C9 C10 C11 -1.9(8) . . . . ?
C8 C9 C10 C11 176.1(5) . . . . ?
C7 N1 C14 C15 -91.2(5) . . . . ?
C8 N1 C14 C15 147.9(4) . . . . ?
C15 N2 C19 C18 2.9(8) . . . . ?
C19 N2 C15 C16 -1.4(7) . . . . ?
C19 N2 C15 C14 -178.5(4) . . . . ?
C17 C16 C15 N2 -0.7(8) . . . . ?
C17 C16 C15 C14 176.1(5) . . . . ?
N1 C14 C15 N2 -38.3(6) . . . . ?
N1 C14 C15 C16 144.7(5) . . . . ?
C15 C16 C17 C18 1.4(8) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
N2 C19 C18 C17 -2.2(8) . . . . ?
C26 N5 C22 C23 0.1(7) . . . . ?
C26 N5 C22 C21 -177.2(4) . . . . ?
N5 C22 C23 C24 -1.0(8) . . . . ?
C21 C22 C23 C24 176.2(5) . . . . ?
C27 N4 C21 C22 144.0(4) . . . . ?
C20 N4 C21 C22 -93.4(5) . . . . ?
N5 C22 C21 N4 -39.2(6) . . . . ?
C23 C22 C21 N4 143.5(5) . . . . ?
C22 N5 C26 C25 0.5(7) . . . . ?
N5 C26 C25 C24 -0.2(8) . . . . ?
C22 C23 C24 C25 1.2(8) . . . . ?
C26 C25 C24 C23 -0.6(8) . . . . ?
C27 N4 C20 C6 176.3(4) . . . . ?
C21 N4 C20 C6 54.5(5) . . . . ?
C1 C6 C20 N4 59.3(6) . . . . ?
C5 C6 C20 N4 -116.1(5) . . . . ?
C28 N6 C32 C31 -2.1(8) . . . . ?
C32 N6 C28 C29 3.6(8) . . . . ?
C32 N6 C28 C27 -175.7(5) . . . . ?
C21 N4 C27 C28 -77.3(5) . . . . ?
C20 N4 C27 C28 159.1(4) . . . . ?
N6 C28 C27 N4 -34.9(6) . . . . ?
C29 C28 C27 N4 145.8(5) . . . . ?
N6 C28 C29 C30 -2.1(8) . . . . ?
C27 C28 C29 C30 177.1(5) . . . . ?
N6 C32 C31 C30 -0.8(9) . . . . ?
C32 C31 C30 C29 2.3(9) . . . . ?
C28 C29 C30 C31 -0.9(8) . . . . ?
P4 O12 C33 C34 143.0(4) . . . . ?
P4 O12 C33 C38 -38.8(7) . . . . ?
C34 C33 C38 C37 1.1(8) . . . . ?
O12 C33 C38 C37 -177.0(5) . . . . ?
P4 O13 C39 C44 41.1(7) . . . . ?
P4 O13 C39 C40 -140.3(4) . . . . ?
C40 C39 C44 C43 0.8(8) . . . . ?
O13 C39 C44 C43 179.3(5) . . . . ?
C38 C33 C34 C35 -1.5(9) . . . . ?
O12 C33 C34 C35 176.7(5) . . . . ?
C35 C36 C37 C38 -1.9(9) . . . . ?
C33 C38 C37 C36 0.6(8) . . . . ?
C44 C39 C40 C41 0.4(8) . . . . ?
O13 C39 C40 C41 -178.2(5) . . . . ?
C42 C41 C40 C39 -1.0(8) . . . . ?
C39 C44 C43 C42 -1.5(8) . . . . ?
C37 C36 C35 C34 1.5(9) . . . . ?
C33 C34 C35 C36 0.2(9) . . . . ?
C44 C43 C42 C41 0.9(9) . . . . ?
C40 C41 C42 C43 0.3(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.30
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.459
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.141
####################################################################### 
# 
# 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_rf2724
_database_code_depnum_ccdc_archive 'CCDC 1060472'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu2(L-Cl-O)(dca)2](MeCN)2'
_chemical_formula_moiety         'C36 H30 Cl Cu2 N12 O, F6 P, 2(C2 H3 N)'
_chemical_formula_sum            'C40 H36 Cl Cu2 F6 N14 O P'
_chemical_formula_weight         1036.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   16.2623(7)
_cell_length_b                   12.0018(5)
_cell_length_c                   21.7768(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4250.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.46

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7410
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            70106
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         26.50
_reflns_number_total             8660
_reflns_number_gt                6945
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0947P)²+2.2568P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(6)
_refine_ls_number_reflns         8660
_refine_ls_number_parameters     589
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1893
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34011(4) 0.40504(6) 0.51133(4) 0.0156(2) Uani 1 d . . .
Cu2 Cu 0.42189(4) 0.40073(5) 0.33458(4) 0.01397(19) Uani 1 d . . .
O1 O 0.3822(3) 0.4700(3) 0.4227(2) 0.0131(8) Uani 1 d . . .
N1 N 0.4097(3) 0.5179(5) 0.5599(3) 0.0190(12) Uani 1 d . . .
N2 N 0.2553(3) 0.5229(4) 0.5172(3) 0.0171(12) Uani 1 d . . .
N3 N 0.4322(3) 0.3045(5) 0.5314(3) 0.0192(13) Uani 1 d . . .
N4 N 0.3587(3) 0.5162(4) 0.2841(3) 0.0176(12) Uani 1 d . . .
N5 N 0.5113(3) 0.5143(4) 0.3320(3) 0.0201(12) Uani 1 d . . .
N6 N 0.3270(3) 0.3051(4) 0.3093(3) 0.0186(13) Uani 1 d . . .
N7 N 0.2650(4) 0.2844(4) 0.4861(3) 0.0235(14) Uani 1 d . . .
N8 N 0.1858(4) 0.1113(5) 0.4823(3) 0.0312(16) Uani 1 d . . .
N9 N 0.1700(4) -0.0225(5) 0.5696(4) 0.0367(17) Uani 1 d . . .
N10 N 0.4909(3) 0.2763(4) 0.3621(3) 0.0193(13) Uani 1 d . . .
N11 N 0.5825(4) 0.1145(5) 0.3700(3) 0.0300(15) Uani 1 d . . .
N12 N 0.5970(4) -0.0296(5) 0.2892(4) 0.0341(17) Uani 1 d . . .
C34 C 0.2283(4) 0.2016(6) 0.4866(4) 0.0233(17) Uani 1 d . . .
C35 C 0.1803(4) 0.0424(6) 0.5306(4) 0.0275(19) Uani 1 d . . .
C36 C 0.5346(4) 0.1985(6) 0.3619(3) 0.0180(14) Uani 1 d . . .
C37 C 0.5873(4) 0.0398(5) 0.3255(4) 0.0219(17) Uani 1 d . . .
Cl1 Cl 0.38038(14) 0.95963(13) 0.42242(13) 0.0406(5) Uani 1 d . . .
C15 C 0.2770(4) 0.6119(5) 0.5524(4) 0.0192(15) Uani 1 d . . .
C3 C 0.4227(4) 0.7599(6) 0.4685(4) 0.0223(17) Uani 1 d . . .
H3 H 0.4505 0.8010 0.4994 0.027 Uiso 1 calc R . .
C10 C 0.5532(5) 0.2813(6) 0.5926(4) 0.0267(17) Uani 1 d . . .
H10 H 0.5898 0.3102 0.6227 0.032 Uiso 1 calc R . .
C12 C 0.5143(4) 0.1380(6) 0.5213(4) 0.0224(15) Uani 1 d . . .
H12 H 0.5227 0.0673 0.5026 0.027 Uiso 1 calc R . .
C11 C 0.5682(4) 0.1781(6) 0.5659(4) 0.0267(17) Uani 1 d . . .
H11 H 0.6146 0.1353 0.5780 0.032 Uiso 1 calc R . .
C28 C 0.2810(4) 0.3457(5) 0.2646(3) 0.0202(15) Uani 1 d . . .
C16 C 0.2296(4) 0.7088(6) 0.5522(4) 0.0247(16) Uani 1 d . . .
H16 H 0.2449 0.7707 0.5768 0.030 Uiso 1 calc R . .
C1 C 0.3826(4) 0.5809(4) 0.4222(4) 0.0186(13) Uani 1 d . . .
C14 C 0.3535(4) 0.5981(5) 0.5907(4) 0.0210(16) Uani 1 d . . .
H14A H 0.3814 0.6709 0.5956 0.025 Uiso 1 calc R . .
H14B H 0.3387 0.5701 0.6320 0.025 Uiso 1 calc R . .
C2 C 0.4236(3) 0.6411(6) 0.4690(3) 0.0161(14) Uani 1 d . . .
C6 C 0.3420(3) 0.6411(5) 0.3761(4) 0.0161(15) Uani 1 d . . .
C20 C 0.2997(4) 0.5766(5) 0.3255(3) 0.0171(14) Uani 1 d . . .
H20A H 0.2617 0.5217 0.3442 0.021 Uiso 1 calc R . .
H20B H 0.2664 0.6287 0.3006 0.021 Uiso 1 calc R . .
C5 C 0.3416(3) 0.7563(5) 0.3761(4) 0.0179(16) Uani 1 d . . .
H5 H 0.3142 0.7958 0.3443 0.021 Uiso 1 calc R . .
C7 C 0.4672(3) 0.5778(5) 0.5179(4) 0.0183(14) Uani 1 d . . .
H7A H 0.5013 0.6300 0.5422 0.022 Uiso 1 calc R . .
H7B H 0.5046 0.5229 0.4985 0.022 Uiso 1 calc R . .
C4 C 0.3811(4) 0.8137(5) 0.4225(4) 0.0230(14) Uani 1 d . . .
C18 C 0.1383(4) 0.6221(6) 0.4807(4) 0.0249(16) Uani 1 d . . .
H18 H 0.0901 0.6239 0.4561 0.030 Uiso 1 calc R . .
C13 C 0.4480(4) 0.2045(5) 0.5050(4) 0.0210(15) Uani 1 d . . .
H13 H 0.4119 0.1787 0.4738 0.025 Uiso 1 calc R . .
C19 C 0.1874(4) 0.5286(5) 0.4821(4) 0.0196(15) Uani 1 d . . .
H19 H 0.1729 0.4662 0.4576 0.024 Uiso 1 calc R . .
C29 C 0.2115(4) 0.2902(6) 0.2435(4) 0.0264(17) Uani 1 d . . .
H29 H 0.1781 0.3218 0.2123 0.032 Uiso 1 calc R . .
C27 C 0.3105(5) 0.4546(6) 0.2378(4) 0.0272(17) Uani 1 d . . .
H27A H 0.3450 0.4399 0.2012 0.033 Uiso 1 calc R . .
H27B H 0.2627 0.4999 0.2247 0.033 Uiso 1 calc R . .
C9 C 0.4845(4) 0.3416(5) 0.5751(3) 0.0224(15) Uani 1 d . . .
C17 C 0.1606(4) 0.7139(6) 0.5160(5) 0.0316(18) Uani 1 d . . .
H17 H 0.1283 0.7798 0.5151 0.038 Uiso 1 calc R . .
C22 C 0.4919(4) 0.6054(5) 0.2990(4) 0.0219(15) Uani 1 d . . .
C25 C 0.6259(4) 0.6100(6) 0.3768(4) 0.0305(18) Uani 1 d . . .
H25 H 0.6715 0.6099 0.4040 0.037 Uiso 1 calc R . .
C21 C 0.4199(4) 0.5938(5) 0.2575(4) 0.0233(17) Uani 1 d . . .
H21A H 0.3942 0.6677 0.2510 0.028 Uiso 1 calc R . .
H21B H 0.4384 0.5654 0.2171 0.028 Uiso 1 calc R . .
C23 C 0.5380(4) 0.7032(6) 0.3038(4) 0.0293(18) Uani 1 d . . .
H23 H 0.5232 0.7678 0.2811 0.035 Uiso 1 calc R . .
C32 C 0.3074(4) 0.2055(6) 0.3345(4) 0.0271(16) Uani 1 d . . .
H32 H 0.3410 0.1762 0.3664 0.033 Uiso 1 calc R . .
C24 C 0.6057(4) 0.7044(6) 0.3421(5) 0.034(2) Uani 1 d . . .
H24 H 0.6387 0.7695 0.3449 0.041 Uiso 1 calc R . .
C30 C 0.1920(5) 0.1879(6) 0.2689(4) 0.0328(19) Uani 1 d . . .
H30 H 0.1457 0.1474 0.2545 0.039 Uiso 1 calc R . .
C8 C 0.4602(4) 0.4513(5) 0.6044(4) 0.0214(15) Uani 1 d . . .
H8A H 0.4280 0.4371 0.6421 0.026 Uiso 1 calc R . .
H8B H 0.5101 0.4937 0.6159 0.026 Uiso 1 calc R . .
C26 C 0.5761(4) 0.5160(6) 0.3698(4) 0.0218(16) Uani 1 d . . .
H26 H 0.5889 0.4508 0.3926 0.026 Uiso 1 calc R . .
C31 C 0.2400(4) 0.1453(6) 0.3150(4) 0.0279(18) Uani 1 d . . .
H31 H 0.2270 0.0755 0.3333 0.033 Uiso 1 calc R . .
N13 N 0.8965(6) 0.6019(6) 0.6073(4) 0.054(2) Uani 1 d . . .
C38 C 0.8824(5) 0.5160(8) 0.6211(4) 0.042(2) Uani 1 d . . .
C39 C 0.8620(6) 0.4017(6) 0.6433(5) 0.046(2) Uani 1 d . . .
H39A H 0.8047 0.3844 0.6332 0.069 Uiso 1 calc R . .
H39B H 0.8696 0.3982 0.6879 0.069 Uiso 1 calc R . .
H39C H 0.8984 0.3474 0.6235 0.069 Uiso 1 calc R . .
N14 N 0.5109(5) 0.6725(6) 0.6978(4) 0.0444(19) Uani 1 d . . .
C40 C 0.5321(5) 0.7620(8) 0.6964(4) 0.039(2) Uani 1 d . . .
C41 C 0.5648(7) 0.8772(10) 0.6972(7) 0.070(4) Uani 1 d . . .
H41A H 0.5426 0.9188 0.6622 0.105 Uiso 1 calc R . .
H41B H 0.6249 0.8751 0.6944 0.105 Uiso 1 calc R . .
H41C H 0.5486 0.9140 0.7355 0.105 Uiso 1 calc R . .
P1 P 0.74548(14) 0.1244(2) 0.69918(12) 0.0428(6) Uani 1 d . . .
F1 F 0.7131(3) 0.0142(6) 0.6668(3) 0.076(2) Uani 1 d . . .
F2 F 0.6637(6) 0.1855(9) 0.6860(4) 0.136(5) Uani 1 d . . .
F3 F 0.7764(5) 0.2314(5) 0.7332(3) 0.077(2) Uani 1 d . . .
F4 F 0.8253(4) 0.0588(5) 0.7171(3) 0.0629(16) Uani 1 d . . .
F5 F 0.7830(5) 0.1608(4) 0.6366(3) 0.0663(18) Uani 1 d . . .
F6 F 0.7055(4) 0.0816(5) 0.7630(3) 0.0712(19) Uani 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N7 1.972(6) . ?
Cu1 N3 1.972(5) . ?
Cu1 N2 1.980(5) . ?
Cu1 N1 2.058(6) . ?
Cu1 O1 2.190(5) . ?
Cu2 N10 1.961(5) . ?
Cu2 N5 1.993(5) . ?
Cu2 N6 2.000(5) . ?
Cu2 N4 2.046(5) . ?
Cu2 O1 2.190(5) . ?
O1 C1 1.331(6) . ?
N1 C14 1.486(9) . ?
N1 C7 1.494(9) . ?
N1 C8 1.500(9) . ?
N2 C19 1.344(9) . ?
N2 C15 1.362(9) . ?
N3 C9 1.351(9) . ?
N3 C13 1.355(8) . ?
N4 C27 1.476(9) . ?
N4 C21 1.481(9) . ?
N4 C20 1.504(9) . ?
N5 C26 1.337(9) . ?
N5 C22 1.347(9) . ?
N6 C28 1.322(9) . ?
N6 C32 1.354(9) . ?
N7 C34 1.160(8) . ?
N8 C34 1.288(9) . ?
N8 C35 1.342(11) . ?
N9 C35 1.165(11) . ?
N10 C36 1.174(8) . ?
N11 C36 1.286(9) . ?
N11 C37 1.324(10) . ?
N12 C37 1.159(10) . ?
Cl1 C4 1.751(6) . ?
C15 C16 1.396(9) . ?
C15 C14 1.507(10) . ?
C3 C4 1.370(11) . ?
C3 C2 1.427(10) . ?
C3 H3 0.9500 . ?
C10 C9 1.385(9) . ?
C10 C11 1.389(11) . ?
C10 H10 0.9500 . ?
C12 C13 1.388(9) . ?
C12 C11 1.395(11) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C28 C29 1.390(10) . ?
C28 C27 1.509(10) . ?
C16 C17 1.371(11) . ?
C16 H16 0.9500 . ?
C1 C6 1.402(10) . ?
C1 C2 1.415(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C2 C7 1.488(10) . ?
C6 C5 1.383(9) . ?
C6 C20 1.512(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C5 C4 1.383(11) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C18 C19 1.378(9) . ?
C18 C17 1.392(11) . ?
C18 H18 0.9500 . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C29 C30 1.384(11) . ?
C29 H29 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C9 C8 1.516(10) . ?
C17 H17 0.9500 . ?
C22 C23 1.397(10) . ?
C22 C21 1.486(11) . ?
C25 C26 1.397(9) . ?
C25 C24 1.401(11) . ?
C25 H25 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 C24 1.381(12) . ?
C23 H23 0.9500 . ?
C32 C31 1.380(10) . ?
C32 H32 0.9500 . ?
C24 H24 0.9500 . ?
C30 C31 1.370(12) . ?
C30 H30 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C26 H26 0.9500 . ?
C31 H31 0.9500 . ?
N13 C38 1.098(11) . ?
C38 C39 1.492(13) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N14 C40 1.129(11) . ?
C40 C41 1.482(14) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
P1 F2 1.545(7) . ?
P1 F5 1.556(6) . ?
P1 F3 1.566(7) . ?
P1 F4 1.568(6) . ?
P1 F1 1.590(7) . ?
P1 F6 1.619(7) . ?

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
N7 Cu1 N3 94.7(2) . . ?
N7 Cu1 N2 96.4(2) . . ?
N3 Cu1 N2 162.1(3) . . ?
N7 Cu1 N1 165.2(3) . . ?
N3 Cu1 N1 82.6(2) . . ?
N2 Cu1 N1 83.1(2) . . ?
N7 Cu1 O1 102.1(2) . . ?
N3 Cu1 O1 100.1(2) . . ?
N2 Cu1 O1 91.2(2) . . ?
N1 Cu1 O1 92.7(2) . . ?
N10 Cu2 N5 96.4(2) . . ?
N10 Cu2 N6 95.1(2) . . ?
N5 Cu2 N6 161.3(3) . . ?
N10 Cu2 N4 165.2(3) . . ?
N5 Cu2 N4 83.6(2) . . ?
N6 Cu2 N4 81.5(2) . . ?
N10 Cu2 O1 101.0(2) . . ?
N5 Cu2 O1 88.8(2) . . ?
N6 Cu2 O1 103.4(2) . . ?
N4 Cu2 O1 93.8(2) . . ?
C1 O1 Cu2 111.8(4) . . ?
C1 O1 Cu1 111.4(4) . . ?
Cu2 O1 Cu1 136.82(17) . . ?
C14 N1 C7 110.5(5) . . ?
C14 N1 C8 113.0(6) . . ?
C7 N1 C8 108.0(5) . . ?
C14 N1 Cu1 108.7(4) . . ?
C7 N1 Cu1 110.2(4) . . ?
C8 N1 Cu1 106.4(4) . . ?
C19 N2 C15 119.6(5) . . ?
C19 N2 Cu1 124.8(4) . . ?
C15 N2 Cu1 114.6(4) . . ?
C9 N3 C13 118.1(6) . . ?
C9 N3 Cu1 115.6(4) . . ?
C13 N3 Cu1 126.3(5) . . ?
C27 N4 C21 113.9(6) . . ?
C27 N4 C20 108.2(5) . . ?
C21 N4 C20 111.1(5) . . ?
C27 N4 Cu2 107.1(4) . . ?
C21 N4 Cu2 107.3(4) . . ?
C20 N4 Cu2 108.9(4) . . ?
C26 N5 C22 120.0(6) . . ?
C26 N5 Cu2 124.7(5) . . ?
C22 N5 Cu2 113.5(4) . . ?
C28 N6 C32 119.4(6) . . ?
C28 N6 Cu2 115.4(5) . . ?
C32 N6 Cu2 125.3(5) . . ?
C34 N7 Cu1 161.0(6) . . ?
C34 N8 C35 119.8(7) . . ?
C36 N10 Cu2 162.1(6) . . ?
C36 N11 C37 117.8(7) . . ?
N7 C34 N8 175.0(9) . . ?
N9 C35 N8 173.8(8) . . ?
N10 C36 N11 172.0(8) . . ?
N12 C37 N11 174.2(7) . . ?
N2 C15 C16 120.5(7) . . ?
N2 C15 C14 116.1(5) . . ?
C16 C15 C14 123.4(6) . . ?
C4 C3 C2 118.8(7) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C9 C10 C11 119.5(7) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C13 C12 C11 117.9(6) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C10 C11 C12 119.3(6) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N6 C28 C29 121.8(7) . . ?
N6 C28 C27 115.1(6) . . ?
C29 C28 C27 123.0(6) . . ?
C17 C16 C15 119.4(7) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O1 C1 C6 121.3(6) . . ?
O1 C1 C2 120.4(6) . . ?
C6 C1 C2 118.3(5) . . ?
N1 C14 C15 109.2(6) . . ?
N1 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
N1 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C1 C2 C3 120.0(6) . . ?
C1 C2 C7 118.6(6) . . ?
C3 C2 C7 121.4(6) . . ?
C5 C6 C1 121.2(6) . . ?
C5 C6 C20 120.6(6) . . ?
C1 C6 C20 118.2(5) . . ?
N4 C20 C6 113.2(5) . . ?
N4 C20 H20A 108.9 . . ?
C6 C20 H20A 108.9 . . ?
N4 C20 H20B 108.9 . . ?
C6 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
C4 C5 C6 119.7(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C2 C7 N1 112.7(5) . . ?
C2 C7 H7A 109.1 . . ?
N1 C7 H7A 109.1 . . ?
C2 C7 H7B 109.1 . . ?
N1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C3 C4 C5 121.9(5) . . ?
C3 C4 Cl1 118.4(6) . . ?
C5 C4 Cl1 119.6(6) . . ?
C19 C18 C17 118.8(7) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
N3 C13 C12 123.3(7) . . ?
N3 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N2 C19 C18 122.0(6) . . ?
N2 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C30 C29 C28 118.7(7) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
N4 C27 C28 109.7(6) . . ?
N4 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
N4 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
N3 C9 C10 122.0(6) . . ?
N3 C9 C8 114.7(6) . . ?
C10 C9 C8 123.2(6) . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N5 C22 C23 121.1(7) . . ?
N5 C22 C21 115.7(6) . . ?
C23 C22 C21 123.2(6) . . ?
C26 C25 C24 117.3(7) . . ?
C26 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
N4 C21 C22 110.5(6) . . ?
N4 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C24 C23 C22 118.8(7) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N6 C32 C31 121.7(8) . . ?
N6 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C31 C30 C29 119.6(7) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
N1 C8 C9 109.5(6) . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N5 C26 C25 122.5(7) . . ?
N5 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C30 C31 C32 118.8(7) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N13 C38 C39 176.7(10) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N14 C40 C41 176.0(10) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F2 P1 F5 92.4(5) . . ?
F2 P1 F3 88.6(5) . . ?
F5 P1 F3 93.3(4) . . ?
F2 P1 F4 175.6(5) . . ?
F5 P1 F4 92.0(4) . . ?
F3 P1 F4 91.6(4) . . ?
F2 P1 F1 91.6(5) . . ?
F5 P1 F1 88.6(4) . . ?
F3 P1 F1 178.1(4) . . ?
F4 P1 F1 88.1(4) . . ?
F2 P1 F6 88.0(5) . . ?
F5 P1 F6 177.6(4) . . ?
F3 P1 F6 89.0(4) . . ?
F4 P1 F6 87.6(4) . . ?
F1 P1 F6 89.1(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.805
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.164
####################################################################### 
# 
# 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_rf2648b
_database_code_depnum_ccdc_archive 'CCDC 1060473'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu2(L-Me-O)(dca)2](PF6).2MeCN'
_chemical_formula_moiety         'C37 H33 Cu2 N12 O, F6 P, 2(C2 H3 N)'
_chemical_formula_sum            'C41 H39 Cu2 F6 N14 O P'
_chemical_formula_weight         1015.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   16.2326(5)
_cell_length_b                   12.0277(4)
_cell_length_c                   21.8320(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4262.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.74

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2072
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7757
_exptl_absorpt_correction_T_max  0.8331
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55430
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         29.03
_reflns_number_total             11115
_reflns_number_gt                8327
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0346P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.292(8)
_refine_ls_number_reflns         11115
_refine_ls_number_parameters     589
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42271(2) 0.09754(3) 0.564240(14) 0.01179(8) Uani 1 d . . .
Cu2 Cu 0.34220(2) 0.09364(3) 0.388712(15) 0.01199(8) Uani 1 d . . .
O1 O 0.38332(13) 0.03039(14) 0.47676(9) 0.0125(4) Uani 1 d . . .
N1 N 0.35946(15) -0.0178(2) 0.61446(11) 0.0134(5) Uani 1 d . . .
N2 N 0.51207(14) -0.01545(19) 0.56726(11) 0.0152(5) Uani 1 d . . .
N3 N 0.32743(15) 0.1929(2) 0.58894(11) 0.0137(5) Uani 1 d . . .
N4 N 0.41250(14) -0.0171(2) 0.34046(11) 0.0131(5) Uani 1 d . . .
N5 N 0.25704(14) -0.02394(18) 0.38202(11) 0.0125(5) Uani 1 d . . .
N6 N 0.43441(15) 0.1952(2) 0.36855(11) 0.0135(6) Uani 1 d . . .
N7 N 0.49189(16) 0.2227(2) 0.53834(12) 0.0178(6) Uani 1 d . . .
C34 C 0.53313(19) 0.3016(3) 0.53695(14) 0.0161(7) Uani 1 d . . .
N8 N 0.57890(18) 0.3882(2) 0.52868(13) 0.0273(7) Uani 1 d . . .
C35 C 0.58581(18) 0.4607(2) 0.57375(15) 0.0185(7) Uani 1 d . . .
N9 N 0.59675(17) 0.5282(2) 0.60965(14) 0.0298(7) Uani 1 d . . .
N10 N 0.26652(16) 0.2151(2) 0.41265(11) 0.0181(6) Uani 1 d . . .
C36 C 0.2323(2) 0.2991(3) 0.41230(14) 0.0172(7) Uani 1 d . . .
N11 N 0.19408(19) 0.3928(2) 0.41764(13) 0.0294(7) Uani 1 d . . .
C37 C 0.1847(2) 0.4584(3) 0.36880(16) 0.0245(8) Uani 1 d . . .
N12 N 0.17161(18) 0.5200(2) 0.32947(14) 0.0324(7) Uani 1 d . . .
C1 C 0.3836(2) -0.0801(2) 0.47713(15) 0.0113(5) Uani 1 d . . .
C2 C 0.34239(17) -0.1403(3) 0.52295(14) 0.0136(7) Uani 1 d . . .
C3 C 0.34249(17) -0.2557(3) 0.52206(15) 0.0155(7) Uani 1 d . . .
H3 H 0.3142 -0.2947 0.5535 0.019 Uiso 1 calc R . .
C4 C 0.3825(2) -0.3162(2) 0.47668(17) 0.0183(6) Uani 1 d . . .
C5 C 0.42408(17) -0.2569(2) 0.43164(16) 0.0156(7) Uani 1 d . . .
H5 H 0.4523 -0.2962 0.4003 0.019 Uiso 1 calc R . .
C6 C 0.42522(17) -0.1402(3) 0.43143(14) 0.0123(7) Uani 1 d . . .
C7 C 0.3814(2) -0.4415(2) 0.47688(18) 0.0256(7) Uani 1 d . . .
H7A H 0.3708 -0.4687 0.4353 0.038 Uiso 1 calc R . .
H7B H 0.3378 -0.4678 0.5044 0.038 Uiso 1 calc R . .
H7C H 0.4348 -0.4695 0.4911 0.038 Uiso 1 calc R . .
C8 C 0.30003(17) -0.0769(2) 0.57243(13) 0.0148(6) Uani 1 d . . .
H8A H 0.2660 -0.1288 0.5969 0.018 Uiso 1 calc R . .
H8B H 0.2627 -0.0215 0.5536 0.018 Uiso 1 calc R . .
C9 C 0.42053(19) -0.0949(3) 0.64107(15) 0.0186(7) Uani 1 d . . .
H9A H 0.3946 -0.1685 0.6478 0.022 Uiso 1 calc R . .
H9B H 0.4392 -0.0662 0.6813 0.022 Uiso 1 calc R . .
C10 C 0.49286(19) -0.1073(2) 0.59942(14) 0.0171(7) Uani 1 d . . .
C11 C 0.5393(2) -0.2027(3) 0.59416(15) 0.0230(8) Uani 1 d . . .
H11 H 0.5248 -0.2671 0.6169 0.028 Uiso 1 calc R . .
C12 C 0.6067(2) -0.2048(3) 0.55594(16) 0.0249(8) Uani 1 d . . .
H12 H 0.6392 -0.2702 0.5523 0.030 Uiso 1 calc R . .
C13 C 0.62651(19) -0.1106(3) 0.52289(16) 0.0235(8) Uani 1 d . . .
H13 H 0.6729 -0.1098 0.4964 0.028 Uiso 1 calc R . .
C14 C 0.57712(18) -0.0173(3) 0.52931(14) 0.0178(7) Uani 1 d . . .
H14 H 0.5897 0.0474 0.5061 0.021 Uiso 1 calc R . .
C18 C 0.1915(2) 0.3082(3) 0.63007(16) 0.0259(8) Uani 1 d . . .
H18 H 0.1447 0.3480 0.6442 0.031 Uiso 1 calc R . .
C17 C 0.21224(19) 0.2084(3) 0.65602(15) 0.0221(8) Uani 1 d . . .
H17 H 0.1801 0.1782 0.6883 0.027 Uiso 1 calc R . .
C16 C 0.28071(19) 0.1524(2) 0.63450(13) 0.0171(7) Uani 1 d . . .
C15 C 0.3112(2) 0.0439(3) 0.66104(14) 0.0213(7) Uani 1 d . . .
H15A H 0.3462 0.0589 0.6973 0.026 Uiso 1 calc R . .
H15B H 0.2637 -0.0017 0.6744 0.026 Uiso 1 calc R . .
C19 C 0.23953(19) 0.3504(3) 0.58296(15) 0.0234(7) Uani 1 d . . .
H19 H 0.2260 0.4195 0.5644 0.028 Uiso 1 calc R . .
C20 C 0.30651(19) 0.2914(2) 0.56364(15) 0.0185(6) Uani 1 d . . .
H20 H 0.3394 0.3205 0.5314 0.022 Uiso 1 calc R . .
C21 C 0.47032(17) -0.0766(2) 0.38271(14) 0.0145(6) Uani 1 d . . .
H21A H 0.5074 -0.0217 0.4023 0.017 Uiso 1 calc R . .
H21B H 0.5048 -0.1286 0.3587 0.017 Uiso 1 calc R . .
C22 C 0.35576(19) -0.0977(2) 0.30992(14) 0.0159(7) Uani 1 d . . .
H22A H 0.3837 -0.1703 0.3050 0.019 Uiso 1 calc R . .
H22B H 0.3407 -0.0698 0.2688 0.019 Uiso 1 calc R . .
C23 C 0.27923(18) -0.1119(2) 0.34827(13) 0.0137(6) Uani 1 d . . .
C24 C 0.23243(18) -0.2094(3) 0.34796(14) 0.0183(7) Uani 1 d . . .
H24 H 0.2487 -0.2714 0.3239 0.022 Uiso 1 calc R . .
C25 C 0.16232(19) -0.2136(2) 0.38316(17) 0.0245(7) Uani 1 d . . .
H25 H 0.1293 -0.2788 0.3833 0.029 Uiso 1 calc R . .
C31 C 0.57110(19) 0.3189(3) 0.33478(14) 0.0194(7) Uani 1 d . . .
H31 H 0.6178 0.3614 0.3229 0.023 Uiso 1 calc R . .
C30 C 0.5554(2) 0.2169(3) 0.30786(14) 0.0193(7) Uani 1 d . . .
H30 H 0.5916 0.1883 0.2775 0.023 Uiso 1 calc R . .
C29 C 0.48662(18) 0.1566(2) 0.32544(13) 0.0150(6) Uani 1 d . . .
C28 C 0.46156(18) 0.0478(2) 0.29592(13) 0.0149(6) Uani 1 d . . .
H28A H 0.4284 0.0625 0.2587 0.018 Uiso 1 calc R . .
H28B H 0.5112 0.0053 0.2838 0.018 Uiso 1 calc R . .
C27 C 0.18913(19) -0.0293(2) 0.41666(14) 0.0178(7) Uani 1 d . . .
H27 H 0.1744 0.0333 0.4408 0.021 Uiso 1 calc R . .
C26 C 0.1398(2) -0.1226(2) 0.41846(16) 0.0225(7) Uani 1 d . . .
H26 H 0.0917 -0.1246 0.4432 0.027 Uiso 1 calc R . .
C33 C 0.45072(19) 0.2936(2) 0.39502(14) 0.0157(6) Uani 1 d . . .
H33 H 0.4146 0.3200 0.4260 0.019 Uiso 1 calc R . .
C32 C 0.51793(18) 0.3580(2) 0.37904(14) 0.0181(7) Uani 1 d . . .
H32 H 0.5273 0.4278 0.3982 0.022 Uiso 1 calc R . .
N13 N 0.3969(2) 0.5966(3) 0.29183(16) 0.0418(8) Uani 1 d . . .
C38 C 0.3818(2) 0.5100(3) 0.27716(15) 0.0301(8) Uani 1 d . . .
C39 C 0.3624(3) 0.3970(3) 0.25591(17) 0.0387(10) Uani 1 d . . .
H39A H 0.3065 0.3772 0.2688 0.058 Uiso 1 calc R . .
H39B H 0.4018 0.3443 0.2737 0.058 Uiso 1 calc R . .
H39C H 0.3661 0.3943 0.2111 0.058 Uiso 1 calc R . .
N14 N -0.0081(2) 0.3321(3) 0.70062(15) 0.0380(8) Uani 1 d . . .
C40 C -0.0309(2) 0.2438(3) 0.70153(16) 0.0314(8) Uani 1 d . . .
C41 C -0.0632(3) 0.1299(4) 0.7011(2) 0.0536(12) Uani 1 d . . .
H41A H -0.1185 0.1297 0.6830 0.080 Uiso 1 calc R . .
H41B H -0.0661 0.1018 0.7432 0.080 Uiso 1 calc R . .
H41C H -0.0268 0.0822 0.6768 0.080 Uiso 1 calc R . .
P1 P 0.24239(6) 0.11767(8) 0.19828(4) 0.0301(2) Uani 1 d . . .
F1 F 0.20609(14) 0.07434(18) 0.13441(10) 0.0483(6) Uani 1 d . . .
F2 F 0.21291(13) 0.0060(2) 0.23087(10) 0.0515(7) Uani 1 d . . .
F3 F 0.27840(16) 0.15782(18) 0.26251(9) 0.0510(7) Uani 1 d . . .
F4 F 0.27140(17) 0.22836(18) 0.16582(10) 0.0580(7) Uani 1 d . . .
F5 F 0.32635(13) 0.05953(19) 0.18232(10) 0.0453(6) Uani 1 d . . .
F6 F 0.15658(17) 0.1740(3) 0.21192(11) 0.0812(10) Uani 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N7 1.962(3) . ?
Cu1 N2 1.989(2) . ?
Cu1 N3 1.999(2) . ?
Cu1 N1 2.045(2) . ?
Cu1 O1 2.170(2) . ?
Cu2 N10 1.979(3) . ?
Cu2 N6 1.982(2) . ?
Cu2 N5 1.983(2) . ?
Cu2 N4 2.046(2) . ?
Cu2 O1 2.172(2) . ?
O1 C1 1.329(3) . ?
N1 C9 1.477(4) . ?
N1 C15 1.483(4) . ?
N1 C8 1.510(4) . ?
N2 C14 1.342(4) . ?
N2 C10 1.346(4) . ?
N3 C16 1.342(4) . ?
N3 C20 1.350(4) . ?
N4 C28 1.480(4) . ?
N4 C22 1.494(4) . ?
N4 C21 1.498(4) . ?
N5 C27 1.338(4) . ?
N5 C23 1.339(4) . ?
N6 C33 1.343(4) . ?
N6 C29 1.349(4) . ?
N7 C34 1.161(4) . ?
C34 N8 1.292(4) . ?
N8 C35 1.320(4) . ?
C35 N9 1.142(4) . ?
N10 C36 1.153(4) . ?
C36 N11 1.292(4) . ?
N11 C37 1.335(4) . ?
C37 N12 1.154(4) . ?
C1 C6 1.405(4) . ?
C1 C2 1.404(4) . ?
C2 C3 1.389(4) . ?
C2 C8 1.490(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 C7 1.508(4) . ?
C5 C6 1.403(4) . ?
C5 H5 0.9500 . ?
C6 C21 1.501(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.493(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.377(4) . ?
C11 C12 1.377(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C18 C17 1.369(5) . ?
C18 C19 1.387(5) . ?
C18 H18 0.9500 . ?
C17 C16 1.382(4) . ?
C17 H17 0.9500 . ?
C16 C15 1.511(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C19 C20 1.365(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.508(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.397(4) . ?
C24 C25 1.374(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C31 C32 1.378(4) . ?
C31 C30 1.385(4) . ?
C31 H31 0.9500 . ?
C30 C29 1.385(4) . ?
C30 H30 0.9500 . ?
C29 C28 1.515(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C27 C26 1.379(4) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C33 C32 1.383(4) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
N13 C38 1.117(4) . ?
C38 C39 1.469(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N14 C40 1.125(4) . ?
C40 C41 1.467(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
P1 F5 1.571(2) . ?
P1 F6 1.577(2) . ?
P1 F4 1.580(2) . ?
P1 F2 1.594(2) . ?
P1 F3 1.594(2) . ?
P1 F1 1.601(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
N7 Cu1 N2 96.69(10) . . ?
N7 Cu1 N3 94.61(11) . . ?
N2 Cu1 N3 161.29(10) . . ?
N7 Cu1 N1 164.33(10) . . ?
N2 Cu1 N1 83.39(10) . . ?
N3 Cu1 N1 81.73(10) . . ?
N7 Cu1 O1 101.57(9) . . ?
N2 Cu1 O1 89.41(9) . . ?
N3 Cu1 O1 102.88(9) . . ?
N1 Cu1 O1 94.10(8) . . ?
N10 Cu2 N6 94.15(10) . . ?
N10 Cu2 N5 96.50(10) . . ?
N6 Cu2 N5 161.79(10) . . ?
N10 Cu2 N4 164.32(10) . . ?
N6 Cu2 N4 82.30(10) . . ?
N5 Cu2 N4 83.48(9) . . ?
N10 Cu2 O1 102.45(9) . . ?
N6 Cu2 O1 100.39(9) . . ?
N5 Cu2 O1 91.70(8) . . ?
N4 Cu2 O1 93.22(9) . . ?
C1 O1 Cu2 110.91(19) . . ?
C1 O1 Cu1 111.44(19) . . ?
Cu2 O1 Cu1 137.65(8) . . ?
C9 N1 C15 113.5(2) . . ?
C9 N1 C8 111.8(2) . . ?
C15 N1 C8 108.4(2) . . ?
C9 N1 Cu1 107.47(18) . . ?
C15 N1 Cu1 107.07(18) . . ?
C8 N1 Cu1 108.34(17) . . ?
C14 N2 C10 119.4(3) . . ?
C14 N2 Cu1 124.4(2) . . ?
C10 N2 Cu1 114.2(2) . . ?
C16 N3 C20 118.6(3) . . ?
C16 N3 Cu1 115.4(2) . . ?
C20 N3 Cu1 126.0(2) . . ?
C28 N4 C22 112.4(2) . . ?
C28 N4 C21 108.6(2) . . ?
C22 N4 C21 110.6(2) . . ?
C28 N4 Cu2 107.14(18) . . ?
C22 N4 Cu2 107.96(17) . . ?
C21 N4 Cu2 110.08(18) . . ?
C27 N5 C23 119.7(2) . . ?
C27 N5 Cu2 124.5(2) . . ?
C23 N5 Cu2 114.62(19) . . ?
C33 N6 C29 118.7(3) . . ?
C33 N6 Cu2 126.6(2) . . ?
C29 N6 Cu2 114.7(2) . . ?
C34 N7 Cu1 164.7(3) . . ?
N7 C34 N8 173.5(3) . . ?
C34 N8 C35 118.5(3) . . ?
N9 C35 N8 174.0(3) . . ?
C36 N10 Cu2 160.8(3) . . ?
N10 C36 N11 174.4(4) . . ?
C36 N11 C37 119.9(3) . . ?
N12 C37 N11 174.1(4) . . ?
O1 C1 C6 120.8(3) . . ?
O1 C1 C2 121.2(3) . . ?
C6 C1 C2 118.0(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C8 121.5(3) . . ?
C1 C2 C8 118.2(3) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117.6(2) . . ?
C3 C4 C7 121.0(3) . . ?
C5 C4 C7 121.4(3) . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C21 121.2(3) . . ?
C1 C6 C21 118.4(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 N1 112.8(2) . . ?
C2 C8 H8A 109.0 . . ?
N1 C8 H8A 109.0 . . ?
C2 C8 H8B 109.0 . . ?
N1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 C10 110.6(2) . . ?
N1 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C11 120.9(3) . . ?
N2 C10 C9 114.7(3) . . ?
C11 C10 C9 124.4(3) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
N2 C14 C13 122.0(3) . . ?
N2 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N3 C16 C17 122.0(3) . . ?
N3 C16 C15 114.3(3) . . ?
C17 C16 C15 123.6(3) . . ?
N1 C15 C16 110.0(2) . . ?
N1 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
N3 C20 C19 122.0(3) . . ?
N3 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
N4 C21 C6 112.0(2) . . ?
N4 C21 H21A 109.2 . . ?
C6 C21 H21A 109.2 . . ?
N4 C21 H21B 109.2 . . ?
C6 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N4 C22 C23 109.5(2) . . ?
N4 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
N4 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
N5 C23 C24 121.3(3) . . ?
N5 C23 C22 116.0(2) . . ?
C24 C23 C22 122.7(3) . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C32 C31 C30 119.0(3) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
N6 C29 C30 121.3(3) . . ?
N6 C29 C28 115.2(3) . . ?
C30 C29 C28 123.4(3) . . ?
N4 C28 C29 108.7(2) . . ?
N4 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
N4 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
N5 C27 C26 122.2(3) . . ?
N5 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C26 C25 118.3(3) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
N6 C33 C32 122.7(3) . . ?
N6 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C31 C32 C33 118.7(3) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
N13 C38 C39 178.3(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N14 C40 C41 177.7(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F5 P1 F6 177.73(15) . . ?
F5 P1 F4 90.97(14) . . ?
F6 P1 F4 89.19(16) . . ?
F5 P1 F2 89.10(13) . . ?
F6 P1 F2 90.73(15) . . ?
F4 P1 F2 179.82(10) . . ?
F5 P1 F3 90.68(13) . . ?
F6 P1 F3 91.58(15) . . ?
F4 P1 F3 91.72(12) . . ?
F2 P1 F3 88.45(12) . . ?
F5 P1 F1 88.92(13) . . ?
F6 P1 F1 88.82(14) . . ?
F4 P1 F1 89.61(12) . . ?
F2 P1 F1 90.22(12) . . ?
F3 P1 F1 178.62(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 179.1(3) . . . . ?
C6 C1 C2 C3 -0.7(5) . . . . ?
O1 C1 C2 C8 -1.7(4) . . . . ?
C6 C1 C2 C8 178.4(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C8 C2 C3 C4 -179.2(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 C7 -179.9(3) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C7 C4 C5 C6 -180.0(3) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C4 C5 C6 C21 179.9(3) . . . . ?
O1 C1 C6 C5 -178.9(3) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
O1 C1 C6 C21 0.9(4) . . . . ?
C2 C1 C6 C21 -179.3(2) . . . . ?
C3 C2 C8 N1 110.6(3) . . . . ?
C1 C2 C8 N1 -68.5(3) . . . . ?
C9 N1 C8 C2 -55.1(3) . . . . ?
C15 N1 C8 C2 179.0(2) . . . . ?
C15 N1 C9 C10 -150.0(3) . . . . ?
C8 N1 C9 C10 87.0(3) . . . . ?
C14 N2 C10 C11 0.4(4) . . . . ?
C14 N2 C10 C9 178.7(3) . . . . ?
N1 C9 C10 N2 33.1(4) . . . . ?
N1 C9 C10 C11 -148.6(3) . . . . ?
N2 C10 C11 C12 0.4(5) . . . . ?
C9 C10 C11 C12 -177.8(3) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C10 N2 C14 C13 -1.2(4) . . . . ?
C12 C13 C14 N2 1.2(5) . . . . ?
C19 C18 C17 C16 0.0(5) . . . . ?
C20 N3 C16 C17 0.1(4) . . . . ?
C20 N3 C16 C15 -177.9(3) . . . . ?
C18 C17 C16 N3 0.0(5) . . . . ?
C18 C17 C16 C15 177.8(3) . . . . ?
C9 N1 C15 C16 154.3(2) . . . . ?
C8 N1 C15 C16 -80.8(3) . . . . ?
N3 C16 C15 N1 -26.5(4) . . . . ?
C17 C16 C15 N1 155.6(3) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C16 N3 C20 C19 -0.1(4) . . . . ?
C18 C19 C20 N3 0.1(5) . . . . ?
C28 N4 C21 C6 177.2(2) . . . . ?
C22 N4 C21 C6 -59.0(3) . . . . ?
C5 C6 C21 N4 110.4(3) . . . . ?
C1 C6 C21 N4 -69.4(3) . . . . ?
C28 N4 C22 C23 -148.2(2) . . . . ?
C21 N4 C22 C23 90.2(3) . . . . ?
C27 N5 C23 C24 0.6(4) . . . . ?
C27 N5 C23 C22 179.1(3) . . . . ?
N4 C22 C23 N5 29.4(3) . . . . ?
N4 C22 C23 C24 -152.2(3) . . . . ?
N5 C23 C24 C25 0.1(4) . . . . ?
C22 C23 C24 C25 -178.2(3) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C32 C31 C30 C29 0.5(5) . . . . ?
C33 N6 C29 C30 -0.7(4) . . . . ?
C33 N6 C29 C28 -177.3(3) . . . . ?
C31 C30 C29 N6 -0.2(5) . . . . ?
C31 C30 C29 C28 176.1(3) . . . . ?
C22 N4 C28 C29 155.0(2) . . . . ?
C21 N4 C28 C29 -82.3(3) . . . . ?
N6 C29 C28 N4 -28.7(3) . . . . ?
C30 C29 C28 N4 154.8(3) . . . . ?
C23 N5 C27 C26 -0.8(4) . . . . ?
N5 C27 C26 C25 0.3(5) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C29 N6 C33 C32 1.3(4) . . . . ?
C30 C31 C32 C33 0.1(5) . . . . ?
N6 C33 C32 C31 -1.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        29.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.069
