# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_MC-CuII
_database_code_depnum_ccdc_archive 'CCDC 1047244'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H41 Cu N5 O4, 2(Cl O4)'
_chemical_formula_sum            'C32 H41 Cl2 Cu N5 O12'
_chemical_formula_weight         822.14

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.141(3)
_cell_length_b                   9.0132(11)
_cell_length_c                   16.941(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.205(4)
_cell_angle_gamma                90
_cell_volume                     3721.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3147
_cell_measurement_theta_min      0.835
_cell_measurement_theta_max      19.343

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             1708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6565
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23860
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         0.835
_diffrn_reflns_theta_max         19.343
_diffrn_reflns_theta_full        19.343
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3147
_reflns_number_gt                2293
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    DIAMOND-3.0
_computing_publication_material  WinGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1310P)²+21.0162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3147
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.2604
_refine_ls_wR_factor_gt          0.2275
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1547(5) 1.2094(13) 0.2251(9) 0.061(4) Uani 1 1 d . . . . .
H1A H 0.1554 1.2162 0.1682 0.073 Uiso 1 1 calc R U . . .
H1B H 0.1757 1.2913 0.2542 0.073 Uiso 1 1 calc R U . . .
C2 C 0.0975(5) 1.2165(15) 0.2329(9) 0.065(4) Uani 1 1 d . . . . .
H2A H 0.0960 1.1956 0.2885 0.078 Uiso 1 1 calc R U . . .
H2B H 0.0822 1.3144 0.2182 0.078 Uiso 1 1 calc R U . . .
C3 C 0.0125(6) 1.1010(17) 0.1761(8) 0.054(4) Uani 1 1 d . . . . .
C4 C -0.0151(7) 1.1912(19) 0.2164(9) 0.076(4) Uani 1 1 d . . . . .
H4 H 0.0036 1.2660 0.2498 0.092 Uiso 1 1 calc R U . . .
C5 C -0.0709(8) 1.173(2) 0.2085(10) 0.084(5) Uani 1 1 d . . . . .
H5 H -0.0891 1.2355 0.2367 0.101 Uiso 1 1 calc R U . . .
C6 C -0.0986(7) 1.068(2) 0.1618(11) 0.084(5) Uani 1 1 d . . . . .
H6 H -0.1361 1.0583 0.1563 0.101 Uiso 1 1 calc R U . . .
C7 C -0.0714(8) 0.9727(18) 0.1209(9) 0.074(4) Uani 1 1 d . . . . .
H7 H -0.0906 0.8976 0.0884 0.089 Uiso 1 1 calc R U . . .
C8 C -0.0163(6) 0.9885(18) 0.1280(9) 0.059(4) Uani 1 1 d . . . . .
C9 C -0.0150(6) 0.7795(15) 0.0395(9) 0.067(4) Uani 1 1 d . . . . .
H9A H -0.0443 0.8185 -0.0038 0.081 Uiso 1 1 calc R U . . .
H9B H -0.0308 0.7124 0.0723 0.081 Uiso 1 1 calc R U . . .
C10 C 0.0251(6) 0.7013(16) 0.0054(9) 0.069(4) Uani 1 1 d . . . . .
H10A H 0.0063 0.6314 -0.0356 0.083 Uiso 1 1 calc R U . . .
H10B H 0.0444 0.7719 -0.0207 0.083 Uiso 1 1 calc R U . . .
C11 C 0.1099(7) 0.5746(14) 0.0500(10) 0.059(4) Uani 1 1 d . . . . .
C12 C 0.1166(7) 0.5514(16) -0.0276(10) 0.073(4) Uani 1 1 d . . . . .
H12 H 0.0882 0.5716 -0.0729 0.088 Uiso 1 1 calc R U . . .
C13 C 0.1646(8) 0.4995(17) -0.0365(10) 0.079(5) Uani 1 1 d . . . . .
H13 H 0.1684 0.4831 -0.0890 0.094 Uiso 1 1 calc R U . . .
C14 C 0.2095(6) 0.4682(13) 0.0290(11) 0.060(4) Uani 1 1 d . . . . .
C15 C 0.2006(8) 0.4940(16) 0.1063(10) 0.078(5) Uani 1 1 d . . . . .
H15 H 0.2291 0.4766 0.1519 0.093 Uiso 1 1 calc R U . . .
C16 C 0.1524(8) 0.5430(15) 0.1169(9) 0.067(4) Uani 1 1 d . . . . .
H16 H 0.1476 0.5558 0.1691 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2638(7) 0.4138(15) 0.0157(10) 0.083(5) Uani 1 1 d . . . . .
H17A H 0.2839 0.3636 0.0647 0.099 Uiso 1 1 calc R U . . .
H17B H 0.2565 0.3417 -0.0281 0.099 Uiso 1 1 calc R U . . .
C18 C 0.3428(6) 0.4643(17) -0.0409(8) 0.071(4) Uani 1 1 d . . . . .
H18A H 0.3581 0.3779 -0.0093 0.085 Uiso 1 1 calc R U . . .
H18B H 0.3265 0.4326 -0.0963 0.085 Uiso 1 1 calc R U . . .
C19 C 0.3872(6) 0.5760(18) -0.0403(9) 0.080(5) Uani 1 1 d . . . . .
H19A H 0.4179 0.5295 -0.0559 0.096 Uiso 1 1 calc R U . . .
H19B H 0.3735 0.6558 -0.0782 0.096 Uiso 1 1 calc R U . . .
C20 C 0.4414(6) 0.7675(18) 0.0554(11) 0.086(5) Uani 1 1 d . . . . .
H20A H 0.4264 0.8440 0.0159 0.104 Uiso 1 1 calc R U . . .
H20B H 0.4777 0.7410 0.0497 0.104 Uiso 1 1 calc R U . . .
C21 C 0.4442(5) 0.8213(18) 0.1410(9) 0.077(4) Uani 1 1 d . . . . .
H21A H 0.4596 0.7455 0.1807 0.092 Uiso 1 1 calc R U . . .
H21B H 0.4665 0.9101 0.1531 0.092 Uiso 1 1 calc R U . . .
C22 C 0.3872(5) 0.8890(16) 0.2288(9) 0.070(4) Uani 1 1 d . . . . .
H22A H 0.3987 0.8019 0.2622 0.084 Uiso 1 1 calc R U . . .
H22B H 0.4138 0.9670 0.2481 0.084 Uiso 1 1 calc R U . . .
C23 C 0.3328(5) 0.9376(16) 0.2383(7) 0.049(3) Uani 1 1 d . . . . .
C24 C 0.3146(6) 1.0825(16) 0.2152(8) 0.059(4) Uani 1 1 d . . . . .
H24 H 0.3370 1.1465 0.1949 0.070 Uiso 1 1 calc R U . . .
C25 C 0.2634(6) 1.1313(15) 0.2226(8) 0.061(4) Uani 1 1 d . . . . .
H25 H 0.2523 1.2280 0.2079 0.073 Uiso 1 1 calc R U . . .
C26 C 0.2290(6) 1.0375(16) 0.2514(7) 0.050(3) Uani 1 1 d . . . . .
C27 C 0.2460(6) 0.8933(17) 0.2744(8) 0.059(4) Uani 1 1 d . . . . .
H27 H 0.2231 0.8276 0.2927 0.071 Uiso 1 1 calc R U . . .
C28 C 0.2987(7) 0.8501(15) 0.2693(8) 0.065(4) Uani 1 1 d . . . . .
H28 H 0.3111 0.7562 0.2882 0.078 Uiso 1 1 calc R U . . .
C29 C 0.2274(7) 0.8416(17) 0.0731(8) 0.061(4) Uani 1 1 d . . . . .
C30 C 0.1749(5) 0.9195(16) 0.0599(8) 0.070(4) Uani 1 1 d . . . . .
H30A H 0.1621 0.9159 0.1088 0.105 Uiso 1 1 calc R U . . .
H30B H 0.1486 0.8727 0.0164 0.105 Uiso 1 1 calc R U . . .
H30C H 0.1797 1.0210 0.0459 0.105 Uiso 1 1 calc R U . . .
C31 C 0.3751(6) 0.4673(17) 0.2487(11) 0.063(4) Uani 1 1 d . . . . .
C32 C 0.4014(6) 0.3873(17) 0.3243(9) 0.081(5) Uani 1 1 d . . . . .
H32A H 0.3779 0.3908 0.3612 0.122 Uiso 1 1 calc R U . . .
H32B H 0.4359 0.4333 0.3492 0.122 Uiso 1 1 calc R U . . .
H32C H 0.4075 0.2858 0.3117 0.122 Uiso 1 1 calc R U . . .
N1 N 0.2992(4) 0.5346(12) -0.0046(7) 0.065(3) Uani 1 1 d . . . . .
H1 H 0.2756 0.5933 -0.0481 0.078 Uiso 1 1 calc R U . . .
N2 N 0.4045(4) 0.6338(13) 0.0433(6) 0.064(3) Uani 1 1 d . . . . .
H2 H 0.4240 0.5541 0.0779 0.077 Uiso 1 1 calc R U . . .
N3 N 0.3864(4) 0.8534(12) 0.1424(7) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.3755 0.9439 0.1105 0.076 Uiso 1 1 calc R U . . .
N4 N 0.2687(5) 0.7819(13) 0.0833(6) 0.060(3) Uani 1 1 d . . . . .
N5 N 0.3542(5) 0.5281(14) 0.1929(9) 0.075(4) Uani 1 1 d . . . . .
O1 O 0.1780(4) 1.0698(10) 0.2589(5) 0.061(2) Uani 1 1 d . . . . .
O2 O 0.0671(4) 1.1066(10) 0.1785(5) 0.061(2) Uani 1 1 d . . . . .
O3 O 0.0130(4) 0.8983(11) 0.0888(6) 0.065(2) Uani 1 1 d . . . . .
O4 O 0.0629(5) 0.6252(11) 0.0665(6) 0.072(3) Uani 1 1 d . . . . .
O5 O 0.3190(7) 0.961(4) 0.9467(12) 0.298(17) Uani 1 1 d . . . . .
O6 O 0.2429(9) 0.8591(18) 0.9018(10) 0.183(7) Uani 1 1 d . . . . .
O7 O 0.2715(7) 1.043(2) 0.8303(10) 0.194(8) Uani 1 1 d . . . . .
O8 O 0.2395(9) 1.0778(17) 0.9420(13) 0.206(9) Uani 1 1 d . . . . .
O9 O 0.5504(9) 0.716(4) 0.4583(14) 0.276(14) Uani 1 1 d . . . . .
O10 O 0.5717(9) 0.705(2) 0.3553(17) 0.252(13) Uani 1 1 d . . . . .
O11 O 0.4837(6) 0.6700(14) 0.3604(11) 0.157(6) Uani 1 1 d . . . . .
O12 O 0.5204(6) 0.8941(18) 0.3770(14) 0.207(10) Uani 1 1 d . . . . .
Cl1 Cl 0.2703(2) 0.9942(6) 0.9046(3) 0.0863(13) Uani 1 1 d . . . . .
Cl2 Cl 0.53099(18) 0.7494(5) 0.3825(3) 0.0822(13) Uani 1 1 d . . . . .
Cu1 Cu 0.33813(6) 0.68322(17) 0.08234(9) 0.0554(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.446(14) . ?
C1 C2 1.478(17) . ?
C2 O2 1.437(14) . ?
C3 C4 1.358(19) . ?
C3 O2 1.364(16) . ?
C3 C8 1.389(18) . ?
C4 C5 1.39(2) . ?
C5 C6 1.31(2) . ?
C6 C7 1.39(2) . ?
C7 C8 1.366(19) . ?
C8 O3 1.373(16) . ?
C9 O3 1.432(15) . ?
C9 C10 1.461(18) . ?
C10 O4 1.400(16) . ?
C11 O4 1.359(16) . ?
C11 C12 1.38(2) . ?
C11 C16 1.383(19) . ?
C12 C13 1.34(2) . ?
C13 C14 1.40(2) . ?
C14 C15 1.40(2) . ?
C14 C17 1.520(19) . ?
C15 C16 1.34(2) . ?
C17 N1 1.499(17) . ?
C18 C19 1.503(19) . ?
C18 N1 1.520(16) . ?
C19 N2 1.471(17) . ?
C20 N2 1.504(17) . ?
C20 C21 1.51(2) . ?
C21 N3 1.485(16) . ?
C22 C23 1.482(17) . ?
C22 N3 1.493(16) . ?
C23 C28 1.360(18) . ?
C23 C24 1.407(17) . ?
C24 C25 1.395(18) . ?
C25 C26 1.381(17) . ?
C26 O1 1.351(15) . ?
C26 C27 1.393(18) . ?
C27 C28 1.406(18) . ?
C29 N4 1.144(16) . ?
C29 C30 1.46(2) . ?
C31 N5 1.108(16) . ?
C31 C32 1.48(2) . ?
N1 Cu1 2.052(10) . ?
N2 Cu1 1.990(10) . ?
N3 Cu1 2.063(10) . ?
N4 Cu1 1.963(14) . ?
N5 Cu1 2.292(15) . ?
O5 Cl1 1.290(17) . ?
O6 Cl1 1.394(18) . ?
O7 Cl1 1.343(14) . ?
O8 Cl1 1.347(15) . ?
O9 Cl2 1.29(2) . ?
O10 Cl2 1.286(17) . ?
O11 Cl2 1.359(13) . ?
O12 Cl2 1.330(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 108.2(11) . . ?
O2 C2 C1 106.7(10) . . ?
C4 C3 O2 126.8(15) . . ?
C4 C3 C8 118.3(15) . . ?
O2 C3 C8 115.0(13) . . ?
C3 C4 C5 120.7(16) . . ?
C6 C5 C4 121.1(17) . . ?
C5 C6 C7 119.6(16) . . ?
C8 C7 C6 120.3(16) . . ?
C7 C8 O3 123.3(16) . . ?
C7 C8 C3 120.0(16) . . ?
O3 C8 C3 116.7(13) . . ?
O3 C9 C10 107.7(11) . . ?
O4 C10 C9 110.6(12) . . ?
O4 C11 C12 124.2(16) . . ?
O4 C11 C16 115.9(15) . . ?
C12 C11 C16 119.9(15) . . ?
C13 C12 C11 119.0(15) . . ?
C12 C13 C14 123.7(15) . . ?
C15 C14 C13 115.1(14) . . ?
C15 C14 C17 123.1(17) . . ?
C13 C14 C17 121.8(16) . . ?
C16 C15 C14 122.4(16) . . ?
C15 C16 C11 120.0(14) . . ?
N1 C17 C14 113.9(11) . . ?
C19 C18 N1 109.1(11) . . ?
N2 C19 C18 106.7(11) . . ?
N2 C20 C21 105.6(11) . . ?
N3 C21 C20 105.2(11) . . ?
C23 C22 N3 112.4(10) . . ?
C28 C23 C24 117.0(12) . . ?
C28 C23 C22 123.8(14) . . ?
C24 C23 C22 119.3(14) . . ?
C25 C24 C23 120.8(12) . . ?
C26 C25 C24 120.6(13) . . ?
O1 C26 C25 126.3(13) . . ?
O1 C26 C27 114.0(13) . . ?
C25 C26 C27 119.7(13) . . ?
C26 C27 C28 118.0(13) . . ?
C23 C28 C27 123.8(13) . . ?
N4 C29 C30 179.3(16) . . ?
N5 C31 C32 177.9(16) . . ?
C17 N1 C18 108.5(11) . . ?
C17 N1 Cu1 121.0(9) . . ?
C18 N1 Cu1 107.4(8) . . ?
C19 N2 C20 116.2(12) . . ?
C19 N2 Cu1 109.0(8) . . ?
C20 N2 Cu1 108.3(8) . . ?
C21 N3 C22 106.3(10) . . ?
C21 N3 Cu1 107.9(8) . . ?
C22 N3 Cu1 120.5(8) . . ?
C29 N4 Cu1 171.0(11) . . ?
C31 N5 Cu1 161.9(13) . . ?
C26 O1 C1 117.0(10) . . ?
C3 O2 C2 114.6(10) . . ?
C8 O3 C9 118.6(11) . . ?
C11 O4 C10 118.6(12) . . ?
O5 Cl1 O7 111.1(11) . . ?
O5 Cl1 O8 116.7(17) . . ?
O7 Cl1 O8 113.9(12) . . ?
O5 Cl1 O6 102.0(17) . . ?
O7 Cl1 O6 112.3(12) . . ?
O8 Cl1 O6 99.7(11) . . ?
O10 Cl2 O9 98.2(17) . . ?
O10 Cl2 O12 116.3(13) . . ?
O9 Cl2 O12 108.7(17) . . ?
O10 Cl2 O11 117.2(13) . . ?
O9 Cl2 O11 103.9(14) . . ?
O12 Cl2 O11 110.5(9) . . ?
N4 Cu1 N2 157.5(5) . . ?
N4 Cu1 N1 91.9(4) . . ?
N2 Cu1 N1 84.6(5) . . ?
N4 Cu1 N3 94.4(4) . . ?
N2 Cu1 N3 83.7(4) . . ?
N1 Cu1 N3 163.4(4) . . ?
N4 Cu1 N5 104.4(4) . . ?
N2 Cu1 N5 98.1(4) . . ?
N1 Cu1 N5 98.4(4) . . ?
N3 Cu1 N5 94.9(4) . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.126

_shelxl_version_number           2014-3


# start Validation Reply Form

_vrf_THETM01_MC-CuII             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Caused by weakly diffracting thin crystal resulting in very 
few spots at larger angles.
;
_vrf_REFNR01_MC-CuII             
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: Caused by weakly diffracting thin crystal resulting in very 
few spots at larger angles.
;
_vrf_PLAT088_MC-CuII             
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.70 Note  
RESPONSE: Caused by weakly diffracting thin crystal resulting in very 
few spots at larger angles.
;
_vrf_PLAT341_MC-CuII             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0222 Ang.  
RESPONSE: We tried our best to collect the diffraction data and refine 
the structure. Still, the weak diffractions and a large number of 
nonmetalllic atoms result in Low Bond Precision on C-C Bonds.
;
# end Validation Reply Form

#===END

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

data_PRT1
_database_code_depnum_ccdc_archive 'CCDC 1047245'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H43 Cu N5 O4, 2(F6 P)'
_chemical_formula_sum            'C40 H43 Cu F12 N5 O4 P2'
_chemical_formula_weight         1011.27

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.500(6)
_cell_length_b                   10.305(3)
_cell_length_c                   24.405(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.740(8)
_cell_angle_gamma                90
_cell_volume                     4721(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5606
_cell_measurement_theta_min      1.085
_cell_measurement_theta_max      21.791

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             2068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.621
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8111
_exptl_absorpt_correction_T_max  0.8739
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40432
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.085
_diffrn_reflns_theta_max         21.791
_diffrn_reflns_theta_full        21.791
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5606
_reflns_number_gt                4600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    DIAMOND-3.0
_computing_publication_material  WinGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+6.4388P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5606
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1103(3) -0.1897(5) 0.6408(2) 0.0729(15) Uani 1 1 d . . . . .
H1A H 0.1319 -0.2706 0.6337 0.087 Uiso 1 1 calc R U . . .
H1B H 0.1417 -0.1190 0.6374 0.087 Uiso 1 1 calc R U . . .
C2 C 0.0391(3) -0.1730(5) 0.5987(2) 0.0758(15) Uani 1 1 d . . . . .
H2A H 0.0418 -0.1960 0.5608 0.091 Uiso 1 1 calc R U . . .
H2B H 0.0040 -0.2283 0.6086 0.091 Uiso 1 1 calc R U . . .
C3 C -0.0422(3) 0.0001(6) 0.56320(19) 0.0614(13) Uani 1 1 d . . . . .
C4 C -0.0902(3) -0.0817(6) 0.5276(2) 0.0767(16) Uani 1 1 d . . . . .
H4 H -0.0806 -0.1701 0.5277 0.092 Uiso 1 1 calc R U . . .
C5 C -0.1524(3) -0.0335(8) 0.4920(2) 0.0910(19) Uani 1 1 d . . . . .
H5 H -0.1847 -0.0893 0.4682 0.109 Uiso 1 1 calc R U . . .
C6 C -0.1664(3) 0.0948(8) 0.4918(2) 0.0927(19) Uani 1 1 d . . . . .
H6 H -0.2085 0.1267 0.4677 0.111 Uiso 1 1 calc R U . . .
C7 C -0.1191(3) 0.1798(6) 0.5268(2) 0.0766(16) Uani 1 1 d . . . . .
H7 H -0.1294 0.2679 0.5265 0.092 Uiso 1 1 calc R U . . .
C8 C -0.0567(3) 0.1323(5) 0.56216(19) 0.0609(13) Uani 1 1 d . . . . .
C9 C -0.0112(3) 0.3446(5) 0.5885(2) 0.0693(14) Uani 1 1 d . . . . .
H9A H -0.0543 0.3772 0.5963 0.083 Uiso 1 1 calc R U . . .
H9B H -0.0134 0.3639 0.5492 0.083 Uiso 1 1 calc R U . . .
C10 C 0.0527(3) 0.4086(5) 0.6273(2) 0.0666(14) Uani 1 1 d . . . . .
H10A H 0.0954 0.3600 0.6278 0.080 Uiso 1 1 calc R U . . .
H10B H 0.0579 0.4960 0.6142 0.080 Uiso 1 1 calc R U . . .
C11 C 0.0991(2) 0.4465(4) 0.7275(2) 0.0527(12) Uani 1 1 d . . . . .
C12 C 0.0851(3) 0.4472(4) 0.7800(2) 0.0556(12) Uani 1 1 d . . . . .
H12 H 0.0390 0.4323 0.7826 0.067 Uiso 1 1 calc R U . . .
C13 C 0.1381(3) 0.4694(4) 0.8278(2) 0.0607(13) Uani 1 1 d . . . . .
H13 H 0.1274 0.4716 0.8626 0.073 Uiso 1 1 calc R U . . .
C14 C 0.2085(3) 0.4891(4) 0.8264(2) 0.0545(12) Uani 1 1 d . . . . .
C15 C 0.2203(2) 0.4939(4) 0.7729(2) 0.0542(12) Uani 1 1 d . . . . .
H15 H 0.2661 0.5112 0.7702 0.065 Uiso 1 1 calc R U . . .
C16 C 0.1675(2) 0.4742(4) 0.7241(2) 0.0540(12) Uani 1 1 d . . . . .
H16 H 0.1771 0.4794 0.6888 0.065 Uiso 1 1 calc R U . . .
C17 C 0.2669(3) 0.5057(5) 0.8796(2) 0.0659(13) Uani 1 1 d . . . . .
H17A H 0.2588 0.5849 0.8983 0.079 Uiso 1 1 calc R U . . .
H17B H 0.3117 0.5151 0.8698 0.079 Uiso 1 1 calc R U . . .
C18 C 0.3251(3) 0.4223(5) 0.9754(2) 0.0726(15) Uani 1 1 d . . . . .
H18A H 0.3128 0.3739 1.0055 0.087 Uiso 1 1 calc R U . . .
H18B H 0.3245 0.5141 0.9841 0.087 Uiso 1 1 calc R U . . .
C19 C 0.3972(3) 0.3840(6) 0.9717(2) 0.0777(16) Uani 1 1 d . . . . .
H19A H 0.4116 0.4393 0.9447 0.093 Uiso 1 1 calc R U . . .
H19B H 0.4314 0.3943 1.0086 0.093 Uiso 1 1 calc R U . . .
C20 C 0.4024(3) 0.1503(6) 0.9973(2) 0.0910(18) Uani 1 1 d . . . . .
H20A H 0.3664 0.1646 1.0173 0.109 Uiso 1 1 calc R U . . .
H20B H 0.4488 0.1567 1.0245 0.109 Uiso 1 1 calc R U . . .
C21 C 0.3933(3) 0.0203(6) 0.9712(2) 0.0917(19) Uani 1 1 d . . . . .
H21A H 0.3914 -0.0440 0.9997 0.110 Uiso 1 1 calc R U . . .
H21B H 0.4339 0.0005 0.9568 0.110 Uiso 1 1 calc R U . . .
C22 C 0.3322(4) -0.0997(6) 0.8897(3) 0.098(2) Uani 1 1 d . . . . .
H22A H 0.3392 -0.1751 0.9144 0.117 Uiso 1 1 calc R U . . .
H22B H 0.3746 -0.0905 0.8765 0.117 Uiso 1 1 calc R U . . .
C23 C 0.2704(3) -0.1271(5) 0.8388(3) 0.0749(15) Uani 1 1 d . . . . .
C24 C 0.2020(4) -0.1535(5) 0.8425(2) 0.0742(15) Uani 1 1 d . . . . .
H24 H 0.1935 -0.1551 0.8782 0.089 Uiso 1 1 calc R U . . .
C25 C 0.1470(3) -0.1773(4) 0.7954(2) 0.0674(14) Uani 1 1 d . . . . .
H25 H 0.1016 -0.1937 0.7993 0.081 Uiso 1 1 calc R U . . .
C26 C 0.1584(3) -0.1770(4) 0.7418(2) 0.0638(14) Uani 1 1 d . . . . .
C27 C 0.2275(3) -0.1596(5) 0.7383(2) 0.0711(15) Uani 1 1 d . . . . .
H27 H 0.2372 -0.1650 0.7031 0.085 Uiso 1 1 calc R U . . .
C28 C 0.2811(3) -0.1350(5) 0.7856(3) 0.0762(15) Uani 1 1 d . . . . .
H28 H 0.3269 -0.1229 0.7819 0.091 Uiso 1 1 calc R U . . .
C29 C 0.1474(3) 0.1503(4) 0.8548(2) 0.0599(13) Uani 1 1 d . . . . .
H29 H 0.1468 0.1507 0.8928 0.072 Uiso 1 1 calc R U . . .
C30 C 0.0835(3) 0.1273(5) 0.8126(3) 0.0686(14) Uani 1 1 d . . . . .
H30 H 0.0411 0.1154 0.8224 0.082 Uiso 1 1 calc R U . . .
C31 C 0.0846(3) 0.1226(5) 0.7576(3) 0.0688(14) Uani 1 1 d . . . . .
H31 H 0.0427 0.1063 0.7293 0.083 Uiso 1 1 calc R U . . .
C32 C 0.1527(3) 0.1395(5) 0.6856(2) 0.0695(15) Uani 1 1 d . . . . .
H32 H 0.1124 0.1220 0.6560 0.083 Uiso 1 1 calc R U . . .
C33 C 0.2146(4) 0.1619(5) 0.6743(2) 0.0745(15) Uani 1 1 d . . . . .
H33 H 0.2168 0.1576 0.6367 0.089 Uiso 1 1 calc R U . . .
C34 C 0.3432(4) 0.2235(6) 0.7076(3) 0.0848(18) Uani 1 1 d . . . . .
H34 H 0.3483 0.2212 0.6708 0.102 Uiso 1 1 calc R U . . .
C35 C 0.3983(3) 0.2563(7) 0.7510(3) 0.0894(18) Uani 1 1 d . . . . .
H35 H 0.4414 0.2802 0.7445 0.107 Uiso 1 1 calc R U . . .
C36 C 0.3913(3) 0.2549(5) 0.8058(2) 0.0721(15) Uani 1 1 d . . . . .
H36 H 0.4309 0.2754 0.8357 0.086 Uiso 1 1 calc R U . . .
C37 C 0.2739(2) 0.1952(4) 0.77411(18) 0.0483(11) Uani 1 1 d . . . . .
C38 C 0.2084(2) 0.1683(4) 0.78682(19) 0.0451(11) Uani 1 1 d . . . . .
C39 C 0.2772(3) 0.1921(5) 0.7175(2) 0.0618(13) Uani 1 1 d . . . . .
C40 C 0.1476(3) 0.1420(4) 0.7431(2) 0.0563(12) Uani 1 1 d . . . . .
N1 N 0.2730(2) 0.3947(4) 0.92016(15) 0.0576(10) Uani 1 1 d . . . . .
H1 H 0.2264 0.3840 0.9275 0.069 Uiso 1 1 calc R U . . .
N2 N 0.3959(2) 0.2477(5) 0.95335(18) 0.0749(12) Uani 1 1 d . . . . .
H2 H 0.4346 0.2347 0.9354 0.090 Uiso 1 1 calc R U . . .
N3 N 0.3270(2) 0.0139(4) 0.92375(18) 0.0743(12) Uani 1 1 d . . . . .
H3 H 0.2897 -0.0084 0.9422 0.089 Uiso 1 1 calc R U . . .
N4 N 0.20844(18) 0.1713(3) 0.84245(15) 0.0469(9) Uani 1 1 d . . . . .
N5 N 0.33088(18) 0.2256(4) 0.81786(16) 0.0531(9) Uani 1 1 d . . . . .
O1 O 0.1001(2) -0.1909(3) 0.69641(15) 0.0711(9) Uani 1 1 d . . . . .
O2 O 0.01956(18) -0.0395(3) 0.60037(14) 0.0664(9) Uani 1 1 d . . . . .
O3 O -0.00588(17) 0.2083(3) 0.59778(14) 0.0662(9) Uani 1 1 d . . . . .
O4 O 0.04260(16) 0.4124(3) 0.68284(14) 0.0642(9) Uani 1 1 d . . . . .
F1 F 0.2247(2) 0.1616(4) -0.00520(17) 0.1173(13) Uani 1 1 d . . . . .
F2 F 0.1733(3) -0.0586(5) 0.0641(2) 0.170(2) Uani 1 1 d . . . . .
F3 F 0.2100(5) -0.0458(5) -0.0121(3) 0.233(4) Uani 1 1 d . . . . .
F4 F 0.1834(6) 0.1485(7) 0.0683(4) 0.312(6) Uani 1 1 d . . . . .
F5 F 0.2762(4) 0.0354(12) 0.0617(4) 0.337(7) Uani 1 1 d . . . . .
F6 F 0.1260(3) 0.0654(7) -0.0046(3) 0.226(3) Uani 1 1 d . . . . .
F7 F 0.4720(3) 0.7474(5) 0.8182(2) 0.1502(17) Uani 1 1 d . . . . .
F8 F 0.4969(3) 0.4927(4) 0.8900(2) 0.1433(16) Uani 1 1 d . . . . .
F9 F 0.4050(2) 0.5799(6) 0.82444(18) 0.1510(19) Uani 1 1 d . . . . .
F10 F 0.56226(19) 0.6629(5) 0.88229(17) 0.1335(16) Uani 1 1 d . . . . .
F11 F 0.4593(2) 0.6844(4) 0.90353(17) 0.1202(13) Uani 1 1 d . . . . .
F12 F 0.5098(2) 0.5528(5) 0.80511(17) 0.1365(16) Uani 1 1 d . . . . .
P1 P 0.20067(10) 0.05057(17) 0.03171(7) 0.0873(5) Uani 1 1 d . . . . .
P2 P 0.48382(8) 0.62036(16) 0.85352(6) 0.0754(4) Uani 1 1 d . . . . .
Cu1 Cu 0.30386(3) 0.20953(6) 0.89586(2) 0.0537(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.424(6) . ?
C1 C2 1.497(7) . ?
C2 O2 1.431(6) . ?
C3 O2 1.358(6) . ?
C3 C4 1.378(7) . ?
C3 C8 1.390(7) . ?
C4 C5 1.380(8) . ?
C5 C6 1.350(9) . ?
C6 C7 1.386(8) . ?
C7 C8 1.377(7) . ?
C8 O3 1.372(6) . ?
C9 O3 1.422(6) . ?
C9 C10 1.498(7) . ?
C10 O4 1.421(6) . ?
C11 O4 1.369(5) . ?
C11 C12 1.380(6) . ?
C11 C16 1.389(6) . ?
C12 C13 1.351(6) . ?
C13 C14 1.397(6) . ?
C14 C15 1.387(6) . ?
C14 C17 1.486(6) . ?
C15 C16 1.362(6) . ?
C17 N1 1.497(6) . ?
C18 N1 1.479(6) . ?
C18 C19 1.486(7) . ?
C19 N2 1.473(7) . ?
C20 N2 1.449(7) . ?
C20 C21 1.474(8) . ?
C21 N3 1.485(6) . ?
C22 N3 1.456(7) . ?
C22 C23 1.503(8) . ?
C23 C28 1.373(8) . ?
C23 C24 1.388(8) . ?
C24 C25 1.366(7) . ?
C25 C26 1.385(7) . ?
C26 O1 1.364(6) . ?
C26 C27 1.384(7) . ?
C27 C28 1.355(7) . ?
C29 N4 1.323(6) . ?
C29 C30 1.405(7) . ?
C30 C31 1.348(7) . ?
C31 C40 1.383(7) . ?
C32 C33 1.329(7) . ?
C32 C40 1.434(7) . ?
C33 C39 1.415(7) . ?
C34 C35 1.331(8) . ?
C34 C39 1.410(8) . ?
C35 C36 1.380(8) . ?
C36 N5 1.325(6) . ?
C37 N5 1.352(6) . ?
C37 C39 1.402(6) . ?
C37 C38 1.421(6) . ?
C38 N4 1.358(5) . ?
C38 C40 1.391(6) . ?
N1 Cu1 2.133(4) . ?
N2 Cu1 1.994(4) . ?
N3 Cu1 2.137(4) . ?
N4 Cu1 2.000(4) . ?
N5 Cu1 2.115(4) . ?
F1 P1 1.603(4) . ?
F2 P1 1.550(4) . ?
F3 P1 1.506(5) . ?
F4 P1 1.447(6) . ?
F5 P1 1.464(7) . ?
F6 P1 1.492(6) . ?
F7 P2 1.550(5) . ?
F8 P2 1.570(4) . ?
F9 P2 1.565(4) . ?
F10 P2 1.563(4) . ?
F11 P2 1.572(4) . ?
F12 P2 1.569(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
O1 C1 C2 108.2(4) . . ?
O2 C2 C1 107.2(4) . . ?
O2 C3 C4 124.4(5) . . ?
O2 C3 C8 116.5(4) . . ?
C4 C3 C8 119.2(5) . . ?
C3 C4 C5 120.6(6) . . ?
C6 C5 C4 119.8(6) . . ?
C5 C6 C7 121.1(6) . . ?
C8 C7 C6 119.3(6) . . ?
O3 C8 C7 123.9(5) . . ?
O3 C8 C3 116.1(4) . . ?
C7 C8 C3 120.0(5) . . ?
O3 C9 C10 108.8(4) . . ?
O4 C10 C9 107.9(4) . . ?
O4 C11 C12 115.0(4) . . ?
O4 C11 C16 125.6(4) . . ?
C12 C11 C16 119.3(4) . . ?
C13 C12 C11 120.3(4) . . ?
C12 C13 C14 122.1(5) . . ?
C15 C14 C13 116.2(4) . . ?
C15 C14 C17 122.4(4) . . ?
C13 C14 C17 121.4(4) . . ?
C16 C15 C14 122.7(4) . . ?
C15 C16 C11 119.2(4) . . ?
C14 C17 N1 113.2(4) . . ?
N1 C18 C19 108.7(4) . . ?
N2 C19 C18 109.4(4) . . ?
N2 C20 C21 109.4(5) . . ?
C20 C21 N3 110.7(5) . . ?
N3 C22 C23 117.3(5) . . ?
C28 C23 C24 116.5(5) . . ?
C28 C23 C22 119.9(6) . . ?
C24 C23 C22 123.5(6) . . ?
C25 C24 C23 122.0(5) . . ?
C24 C25 C26 120.2(5) . . ?
O1 C26 C27 125.0(5) . . ?
O1 C26 C25 117.0(5) . . ?
C27 C26 C25 117.9(5) . . ?
C28 C27 C26 120.7(5) . . ?
C27 C28 C23 122.5(6) . . ?
N4 C29 C30 122.3(5) . . ?
C31 C30 C29 119.1(5) . . ?
C30 C31 C40 120.3(5) . . ?
C33 C32 C40 120.6(5) . . ?
C32 C33 C39 122.1(5) . . ?
C35 C34 C39 119.9(5) . . ?
C34 C35 C36 119.9(5) . . ?
N5 C36 C35 123.0(5) . . ?
N5 C37 C39 122.4(4) . . ?
N5 C37 C38 117.9(4) . . ?
C39 C37 C38 119.7(4) . . ?
N4 C38 C40 122.7(4) . . ?
N4 C38 C37 117.2(4) . . ?
C40 C38 C37 120.1(4) . . ?
C37 C39 C34 116.9(5) . . ?
C37 C39 C33 118.6(5) . . ?
C34 C39 C33 124.5(5) . . ?
C31 C40 C38 117.7(5) . . ?
C31 C40 C32 123.4(5) . . ?
C38 C40 C32 118.9(5) . . ?
C18 N1 C17 111.6(4) . . ?
C18 N1 Cu1 104.5(3) . . ?
C17 N1 Cu1 118.5(3) . . ?
C20 N2 C19 116.4(5) . . ?
C20 N2 Cu1 105.4(4) . . ?
C19 N2 Cu1 109.9(3) . . ?
C22 N3 C21 107.4(4) . . ?
C22 N3 Cu1 128.2(4) . . ?
C21 N3 Cu1 105.7(3) . . ?
C29 N4 C38 117.9(4) . . ?
C29 N4 Cu1 128.2(3) . . ?
C38 N4 Cu1 113.8(3) . . ?
C36 N5 C37 117.9(4) . . ?
C36 N5 Cu1 132.2(3) . . ?
C37 N5 Cu1 109.9(3) . . ?
C26 O1 C1 118.2(4) . . ?
C3 O2 C2 117.7(4) . . ?
C8 O3 C9 117.0(4) . . ?
C11 O4 C10 118.5(4) . . ?
F4 P1 F5 97.9(7) . . ?
F4 P1 F6 86.6(6) . . ?
F5 P1 F6 174.0(5) . . ?
F4 P1 F3 172.5(6) . . ?
F5 P1 F3 89.2(6) . . ?
F6 P1 F3 86.2(5) . . ?
F4 P1 F2 91.2(3) . . ?
F5 P1 F2 96.1(4) . . ?
F6 P1 F2 87.8(3) . . ?
F3 P1 F2 90.5(3) . . ?
F4 P1 F1 90.1(3) . . ?
F5 P1 F1 87.1(3) . . ?
F6 P1 F1 88.9(3) . . ?
F3 P1 F1 87.8(3) . . ?
F2 P1 F1 176.3(3) . . ?
F7 P2 F10 89.6(3) . . ?
F7 P2 F9 89.6(3) . . ?
F10 P2 F9 179.1(3) . . ?
F7 P2 F12 89.2(3) . . ?
F10 P2 F12 89.2(2) . . ?
F9 P2 F12 91.1(3) . . ?
F7 P2 F8 179.1(3) . . ?
F10 P2 F8 89.5(3) . . ?
F9 P2 F8 91.3(3) . . ?
F12 P2 F8 91.1(3) . . ?
F7 P2 F11 92.7(3) . . ?
F10 P2 F11 90.0(2) . . ?
F9 P2 F11 89.7(2) . . ?
F12 P2 F11 178.0(3) . . ?
F8 P2 F11 87.1(2) . . ?
N2 Cu1 N4 176.15(17) . . ?
N2 Cu1 N5 102.81(17) . . ?
N4 Cu1 N5 81.01(14) . . ?
N2 Cu1 N1 84.03(17) . . ?
N4 Cu1 N1 94.26(14) . . ?
N5 Cu1 N1 109.77(14) . . ?
N2 Cu1 N3 83.70(18) . . ?
N4 Cu1 N3 95.76(15) . . ?
N5 Cu1 N3 106.16(16) . . ?
N1 Cu1 N3 143.77(16) . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.053

_shelxl_version_number           2014-3


# start Validation Reply Form

_vrf_THETM01_PRT1                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Caused by weakly diffracting thin crystal resulting in very few 
spots at larger angles.
;
_vrf_PLAT601_PRT1                
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        188 Ang3  
RESPONSE: Contribution of the disordered solvent molecules were suppressed 
by using SQUEEZE.
;
# end Validation Reply Form


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

data_PRT2
_database_code_depnum_ccdc_archive 'CCDC 1047246'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H43 Cu N5 O4, 2(Cl O4)'
_chemical_formula_sum            'C38 H43 Cl2 Cu N5 O12'
_chemical_formula_weight         896.21

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.9719(17)
_cell_length_b                   10.4277(9)
_cell_length_c                   22.0793(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.675(2)
_cell_angle_gamma                90
_cell_volume                     4467.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7612
_cell_measurement_theta_min      1.899
_cell_measurement_theta_max      24.723

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             1860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.670
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7784
_exptl_absorpt_correction_T_max  0.8554
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50980
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.899
_diffrn_reflns_theta_max         24.723
_diffrn_reflns_theta_full        24.723
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7612
_reflns_number_gt                5043
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    DIAMOND-3.0
_computing_publication_material  WinGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1007P)²+0.1817P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7612
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1662
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0323(3) 1.1653(4) 0.9219(2) 0.0779(13) Uani 1 1 d . . . . .
H1A H 0.0391 1.2455 0.9447 0.093 Uiso 1 1 calc R U . . .
H1B H 0.0701 1.1082 0.9399 0.093 Uiso 1 1 calc R U . . .
C2 C -0.0342(2) 1.1067(4) 0.9257(2) 0.0747(12) Uani 1 1 d . . . . .
H2A H -0.0408 1.1148 0.9677 0.090 Uiso 1 1 calc R U . . .
H2B H -0.0720 1.1498 0.8973 0.090 Uiso 1 1 calc R U . . .
C3 C -0.0866(2) 0.8979(5) 0.91654(18) 0.0643(11) Uani 1 1 d . . . . .
C4 C -0.1486(2) 0.9471(5) 0.9268(2) 0.0810(14) Uani 1 1 d . . . . .
H4 H -0.1555 1.0351 0.9283 0.097 Uiso 1 1 calc R U . . .
C5 C -0.1987(2) 0.8627(7) 0.9344(2) 0.0917(16) Uani 1 1 d . . . . .
H5 H -0.2401 0.8949 0.9405 0.110 Uiso 1 1 calc R U . . .
C6 C -0.1901(2) 0.7367(7) 0.9333(2) 0.0911(16) Uani 1 1 d . . . . .
H6 H -0.2252 0.6825 0.9387 0.109 Uiso 1 1 calc R U . . .
C7 C -0.1284(2) 0.6837(5) 0.9241(2) 0.0797(13) Uani 1 1 d . . . . .
H7 H -0.1219 0.5954 0.9244 0.096 Uiso 1 1 calc R U . . .
C8 C -0.0772(2) 0.7676(4) 0.91452(17) 0.0612(10) Uani 1 1 d . . . . .
C9 C -0.0005(3) 0.5925(4) 0.9121(2) 0.0774(13) Uani 1 1 d . . . . .
H9A H -0.0326 0.5430 0.8810 0.093 Uiso 1 1 calc R U . . .
H9B H -0.0048 0.5653 0.9530 0.093 Uiso 1 1 calc R U . . .
C10 C 0.0708(2) 0.5705(4) 0.9059(2) 0.0741(12) Uani 1 1 d . . . . .
H10A H 0.1004 0.6406 0.9248 0.089 Uiso 1 1 calc R U . . .
H10B H 0.0888 0.4915 0.9267 0.089 Uiso 1 1 calc R U . . .
C11 C 0.1319(2) 0.5677(3) 0.8255(2) 0.0588(10) Uani 1 1 d . . . . .
C12 C 0.1301(2) 0.5681(4) 0.7632(2) 0.0649(11) Uani 1 1 d . . . . .
H12 H 0.0883 0.5579 0.7342 0.078 Uiso 1 1 calc R U . . .
C13 C 0.1896(3) 0.5834(4) 0.7432(2) 0.0716(12) Uani 1 1 d . . . . .
H13 H 0.1879 0.5818 0.7008 0.086 Uiso 1 1 calc R U . . .
C14 C 0.2525(2) 0.6013(4) 0.7860(2) 0.0682(12) Uani 1 1 d . . . . .
C15 C 0.2542(2) 0.5932(4) 0.8480(2) 0.0680(11) Uani 1 1 d . . . . .
H15 H 0.2962 0.5998 0.8771 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1944(2) 0.5754(4) 0.8685(2) 0.0667(11) Uani 1 1 d . . . . .
H16 H 0.1964 0.5686 0.9109 0.080 Uiso 1 1 calc R U . . .
C17 C 0.3176(3) 0.6271(5) 0.7657(3) 0.0875(15) Uani 1 1 d . . . . .
H17A H 0.3557 0.6281 0.8022 0.105 Uiso 1 1 calc R U . . .
H17B H 0.3254 0.5571 0.7393 0.105 Uiso 1 1 calc R U . . .
C18 C 0.3856(3) 0.7578(5) 0.7127(3) 0.0909(15) Uani 1 1 d . . . . .
H18A H 0.4221 0.7274 0.7468 0.109 Uiso 1 1 calc R U . . .
H18B H 0.3842 0.7026 0.6771 0.109 Uiso 1 1 calc R U . . .
C19 C 0.4005(3) 0.8871(5) 0.6972(3) 0.0891(15) Uani 1 1 d . . . . .
H19A H 0.3690 0.9130 0.6587 0.107 Uiso 1 1 calc R U . . .
H19B H 0.4471 0.8922 0.6915 0.107 Uiso 1 1 calc R U . . .
C20 C 0.3989(2) 1.1094(5) 0.7334(2) 0.0838(14) Uani 1 1 d . . . . .
H20A H 0.4350 1.1210 0.7112 0.101 Uiso 1 1 calc R U . . .
H20B H 0.4106 1.1593 0.7715 0.101 Uiso 1 1 calc R U . . .
C21 C 0.3320(2) 1.1531(5) 0.6941(2) 0.0861(14) Uani 1 1 d . . . . .
H21A H 0.3217 1.1075 0.6547 0.103 Uiso 1 1 calc R U . . .
H21B H 0.3337 1.2442 0.6857 0.103 Uiso 1 1 calc R U . . .
C22 C 0.2737(3) 1.2325(4) 0.7723(3) 0.0852(14) Uani 1 1 d . . . . .
H22A H 0.2743 1.3134 0.7507 0.102 Uiso 1 1 calc R U . . .
H22B H 0.3138 1.2302 0.8070 0.102 Uiso 1 1 calc R U . . .
C23 C 0.2092(2) 1.2261(4) 0.7971(2) 0.0683(11) Uani 1 1 d . . . . .
C24 C 0.2123(2) 1.2274(4) 0.8594(2) 0.0728(12) Uani 1 1 d . . . . .
H24 H 0.2552 1.2339 0.8871 0.087 Uiso 1 1 calc R U . . .
C25 C 0.1544(2) 1.2195(4) 0.8829(2) 0.0702(12) Uani 1 1 d . . . . .
H25 H 0.1581 1.2220 0.9256 0.084 Uiso 1 1 calc R U . . .
C26 C 0.0910(2) 1.2077(4) 0.8420(2) 0.0627(11) Uani 1 1 d . . . . .
C27 C 0.0868(2) 1.2118(4) 0.77794(19) 0.0627(10) Uani 1 1 d . . . . .
H27 H 0.0440 1.2074 0.7499 0.075 Uiso 1 1 calc R U . . .
C28 C 0.1444(2) 1.2221(4) 0.7568(2) 0.0714(12) Uani 1 1 d . . . . .
H28 H 0.1407 1.2267 0.7141 0.086 Uiso 1 1 calc R U . . .
C29 C 0.1466(2) 0.8969(4) 0.7321(2) 0.0623(10) Uani 1 1 d . . . . .
H29 H 0.1502 0.8986 0.6909 0.075 Uiso 1 1 calc R U . . .
C30 C 0.0826(2) 0.8857(4) 0.7441(2) 0.0673(11) Uani 1 1 d . . . . .
H30 H 0.0438 0.8787 0.7114 0.081 Uiso 1 1 calc R U . . .
C31 C 0.0762(2) 0.8850(4) 0.8042(2) 0.0681(12) Uani 1 1 d . . . . .
H31 H 0.0331 0.8793 0.8131 0.082 Uiso 1 1 calc R U . . .
C32 C 0.1353(2) 0.8930(4) 0.8518(2) 0.0636(11) Uani 1 1 d . . . . .
H32 H 0.1324 0.8919 0.8932 0.076 Uiso 1 1 calc R U . . .
C33 C 0.19864(19) 0.9027(3) 0.83706(18) 0.0515(9) Uani 1 1 d . . . . .
C34 C 0.2644(2) 0.9120(3) 0.88500(18) 0.0573(10) Uani 1 1 d . . . . .
C35 C 0.2679(3) 0.8964(5) 0.9476(2) 0.0795(13) Uani 1 1 d . . . . .
H35 H 0.2284 0.8776 0.9614 0.095 Uiso 1 1 calc R U . . .
C36 C 0.3306(3) 0.9090(6) 0.9894(2) 0.1091(19) Uani 1 1 d . . . . .
H36 H 0.3340 0.8995 1.0319 0.131 Uiso 1 1 calc R U . . .
C37 C 0.3883(3) 0.9357(6) 0.9677(3) 0.118(2) Uani 1 1 d . . . . .
H37 H 0.4312 0.9452 0.9951 0.141 Uiso 1 1 calc R U . . .
C38 C 0.3809(3) 0.9480(5) 0.9052(2) 0.0931(17) Uani 1 1 d . . . . .
H38 H 0.4199 0.9652 0.8905 0.112 Uiso 1 1 calc R U . . .
N1 N 0.31791(18) 0.7500(3) 0.73111(17) 0.0683(9) Uani 1 1 d . . . . .
H1 H 0.2830 0.7395 0.6920 0.082 Uiso 1 1 calc R U . . .
N2 N 0.39297(17) 0.9722(4) 0.74829(17) 0.0702(10) Uani 1 1 d . . . . .
H2 H 0.4287 0.9512 0.7857 0.084 Uiso 1 1 calc R U . . .
N3 N 0.27830(17) 1.1262(3) 0.72909(16) 0.0671(9) Uani 1 1 d . . . . .
H3 H 0.2340 1.1228 0.6983 0.080 Uiso 1 1 calc R U . . .
N4 N 0.20438(16) 0.9055(3) 0.77790(15) 0.0536(8) Uani 1 1 d . . . . .
N5 N 0.32001(17) 0.9365(3) 0.86345(15) 0.0645(9) Uani 1 1 d . . . . .
O1 O 0.03015(15) 1.1872(3) 0.85851(13) 0.0727(8) Uani 1 1 d . . . . .
O2 O -0.03253(15) 0.9746(3) 0.90926(13) 0.0705(8) Uani 1 1 d . . . . .
O3 O -0.01608(14) 0.7261(3) 0.90380(13) 0.0679(7) Uani 1 1 d . . . . .
O4 O 0.06948(15) 0.5623(3) 0.84127(13) 0.0680(8) Uani 1 1 d . . . . .
O5 O 0.7667(3) 0.3909(6) 0.9755(2) 0.184(2) Uani 1 1 d . . . . .
O6 O 0.7667(3) 0.2192(4) 0.9069(2) 0.1489(18) Uani 1 1 d . . . . .
O7 O 0.8638(3) 0.3453(5) 0.9443(2) 0.167(2) Uani 1 1 d . . . . .
O8 O 0.7707(2) 0.4296(3) 0.87594(17) 0.1039(12) Uani 1 1 d . . . . .
O9 O 0.6304(2) 0.9341(7) 0.8763(3) 0.243(4) Uani 1 1 d . . . . .
O10 O 0.5558(3) 0.9133(6) 0.7901(3) 0.202(3) Uani 1 1 d . . . . .
O11 O 0.5314(6) 0.8251(6) 0.8637(6) 0.339(7) Uani 1 1 d . . . . .
O12 O 0.5308(2) 1.0391(4) 0.8683(2) 0.1253(15) Uani 1 1 d . . . . .
Cl1 Cl 0.79248(8) 0.34501(14) 0.92727(6) 0.0933(4) Uani 1 1 d . . . . .
Cl2 Cl 0.56378(7) 0.92632(14) 0.85475(8) 0.0932(4) Uani 1 1 d . . . . .
Cu1 Cu 0.30000(2) 0.93465(4) 0.76487(2) 0.05560(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.408(5) . ?
C1 C2 1.481(6) . ?
C2 O2 1.427(5) . ?
C3 C8 1.374(6) . ?
C3 O2 1.384(5) . ?
C3 C4 1.407(6) . ?
C4 C5 1.373(7) . ?
C5 C6 1.326(7) . ?
C6 C7 1.406(7) . ?
C7 C8 1.400(6) . ?
C8 O3 1.367(5) . ?
C9 O3 1.430(5) . ?
C9 C10 1.480(6) . ?
C10 O4 1.422(5) . ?
C11 C12 1.368(6) . ?
C11 O4 1.373(5) . ?
C11 C16 1.380(6) . ?
C12 C13 1.371(6) . ?
C13 C14 1.395(6) . ?
C14 C15 1.366(6) . ?
C14 C17 1.496(6) . ?
C15 C16 1.385(6) . ?
C17 N1 1.492(5) . ?
C18 C19 1.439(7) . ?
C18 N1 1.504(5) . ?
C19 N2 1.471(6) . ?
C20 N2 1.478(6) . ?
C20 C21 1.481(6) . ?
C21 N3 1.489(5) . ?
C22 N3 1.479(5) . ?
C22 C23 1.515(6) . ?
C23 C24 1.362(6) . ?
C23 C28 1.387(6) . ?
C24 C25 1.377(6) . ?
C25 C26 1.376(6) . ?
C26 O1 1.367(5) . ?
C26 C27 1.396(6) . ?
C27 C28 1.345(6) . ?
C29 N4 1.346(5) . ?
C29 C30 1.368(6) . ?
C30 C31 1.364(6) . ?
C31 C32 1.384(6) . ?
C32 C33 1.382(5) . ?
C33 N4 1.338(5) . ?
C33 C34 1.483(5) . ?
C34 N5 1.331(5) . ?
C34 C35 1.377(6) . ?
C35 C36 1.375(7) . ?
C36 C37 1.377(8) . ?
C37 C38 1.359(7) . ?
C38 N5 1.346(6) . ?
N1 Cu1 2.125(3) . ?
N2 Cu1 2.014(3) . ?
N3 Cu1 2.154(3) . ?
N4 Cu1 2.020(3) . ?
N5 Cu1 2.118(3) . ?
O5 Cl1 1.374(4) . ?
O6 Cl1 1.442(4) . ?
O7 Cl1 1.384(5) . ?
O8 Cl1 1.421(4) . ?
O9 Cl2 1.304(5) . ?
O10 Cl2 1.405(6) . ?
O11 Cl2 1.277(6) . ?
O12 Cl2 1.414(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
O1 C1 C2 107.8(4) . . ?
O2 C2 C1 108.0(4) . . ?
C8 C3 O2 116.8(4) . . ?
C8 C3 C4 119.9(4) . . ?
O2 C3 C4 123.3(4) . . ?
C5 C4 C3 118.7(5) . . ?
C6 C5 C4 122.1(5) . . ?
C5 C6 C7 120.9(5) . . ?
C8 C7 C6 118.2(5) . . ?
O3 C8 C3 117.0(4) . . ?
O3 C8 C7 122.9(4) . . ?
C3 C8 C7 120.1(4) . . ?
O3 C9 C10 109.0(4) . . ?
O4 C10 C9 108.2(4) . . ?
C12 C11 O4 116.4(4) . . ?
C12 C11 C16 119.8(4) . . ?
O4 C11 C16 123.7(4) . . ?
C11 C12 C13 120.3(4) . . ?
C12 C13 C14 120.6(4) . . ?
C15 C14 C13 118.3(4) . . ?
C15 C14 C17 119.7(5) . . ?
C13 C14 C17 122.0(5) . . ?
C14 C15 C16 121.2(4) . . ?
C11 C16 C15 119.4(4) . . ?
N1 C17 C14 114.6(4) . . ?
C19 C18 N1 111.4(4) . . ?
C18 C19 N2 108.6(4) . . ?
N2 C20 C21 108.7(4) . . ?
C20 C21 N3 107.4(4) . . ?
N3 C22 C23 112.8(3) . . ?
C24 C23 C28 117.4(4) . . ?
C24 C23 C22 121.7(4) . . ?
C28 C23 C22 120.9(5) . . ?
C23 C24 C25 122.6(4) . . ?
C26 C25 C24 118.8(4) . . ?
O1 C26 C25 125.3(4) . . ?
O1 C26 C27 115.5(4) . . ?
C25 C26 C27 119.2(4) . . ?
C28 C27 C26 120.1(4) . . ?
C27 C28 C23 121.7(4) . . ?
N4 C29 C30 122.3(4) . . ?
C31 C30 C29 119.7(4) . . ?
C30 C31 C32 118.6(4) . . ?
C33 C32 C31 119.3(4) . . ?
N4 C33 C32 121.7(4) . . ?
N4 C33 C34 115.4(3) . . ?
C32 C33 C34 122.9(4) . . ?
N5 C34 C35 122.3(4) . . ?
N5 C34 C33 115.5(3) . . ?
C35 C34 C33 122.3(4) . . ?
C36 C35 C34 118.9(5) . . ?
C35 C36 C37 119.4(5) . . ?
C38 C37 C36 118.2(5) . . ?
N5 C38 C37 123.5(5) . . ?
C17 N1 C18 107.3(3) . . ?
C17 N1 Cu1 125.3(3) . . ?
C18 N1 Cu1 106.4(3) . . ?
C19 N2 C20 112.7(4) . . ?
C19 N2 Cu1 106.7(3) . . ?
C20 N2 Cu1 110.7(3) . . ?
C22 N3 C21 110.8(3) . . ?
C22 N3 Cu1 119.8(3) . . ?
C21 N3 Cu1 104.9(3) . . ?
C33 N4 C29 118.4(3) . . ?
C33 N4 Cu1 116.4(3) . . ?
C29 N4 Cu1 125.1(3) . . ?
C34 N5 C38 117.8(4) . . ?
C34 N5 Cu1 113.3(3) . . ?
C38 N5 Cu1 128.7(3) . . ?
C26 O1 C1 118.1(3) . . ?
C3 O2 C2 117.6(3) . . ?
C8 O3 C9 117.6(3) . . ?
C11 O4 C10 116.7(3) . . ?
O5 Cl1 O7 109.7(4) . . ?
O5 Cl1 O8 107.5(3) . . ?
O7 Cl1 O8 108.5(3) . . ?
O5 Cl1 O6 112.8(4) . . ?
O7 Cl1 O6 110.8(3) . . ?
O8 Cl1 O6 107.3(3) . . ?
O11 Cl2 O9 120.3(6) . . ?
O11 Cl2 O10 98.0(6) . . ?
O9 Cl2 O10 103.7(4) . . ?
O11 Cl2 O12 112.1(4) . . ?
O9 Cl2 O12 110.9(3) . . ?
O10 Cl2 O12 110.4(3) . . ?
N2 Cu1 N4 176.56(14) . . ?
N2 Cu1 N5 103.11(14) . . ?
N4 Cu1 N5 79.05(13) . . ?
N2 Cu1 N1 82.75(14) . . ?
N4 Cu1 N1 99.02(12) . . ?
N5 Cu1 N1 111.24(14) . . ?
N2 Cu1 N3 82.36(14) . . ?
N4 Cu1 N3 94.40(12) . . ?
N5 Cu1 N3 109.94(13) . . ?
N1 Cu1 N3 138.37(14) . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.057

_shelxl_version_number           2014-3


# start Validation Reply Form

_vrf_PLAT602_PRT2                
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Contribution of the disordered solvent molecules were suppressed 
by using SQUEEZE.
;
# end Validation Reply Form

#===END

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

data_PRT3
_database_code_depnum_ccdc_archive 'CCDC 1047247'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H47 Cu N5 O4, 2(Cl O4)'
_chemical_formula_sum            'C40 H47 Cl2 Cu N5 O12'
_chemical_formula_weight         924.26

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.7961(6)
_cell_length_b                   16.1332(6)
_cell_length_c                   18.3202(7)
_cell_angle_alpha                86.4350(10)
_cell_angle_beta                 84.5470(10)
_cell_angle_gamma                84.7690(10)
_cell_volume                     4621.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17854
_cell_measurement_theta_min      1.118
_cell_measurement_theta_max      25.887

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_T_max  0.8518
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59645
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.118
_diffrn_reflns_theta_max         25.887
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17854
_reflns_number_gt                12409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    DIAMOND-3.0
_computing_publication_material  WinGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²+2.6529P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17854
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1578
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6811(2) 0.2446(3) 0.7603(2) 0.0389(9) Uani 1 1 d . . . . .
H1A H 0.6569 0.2819 0.7978 0.047 Uiso 1 1 calc R U . . .
H1B H 0.7082 0.2774 0.7200 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7454(2) 0.1814(3) 0.7912(2) 0.0379(9) Uani 1 1 d . . . . .
H2A H 0.7574 0.1351 0.7594 0.045 Uiso 1 1 calc R U . . .
H2B H 0.7982 0.2062 0.7954 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7610(2) 0.0968(2) 0.9020(2) 0.0331(9) Uani 1 1 d . . . . .
C4 C 0.8356(3) 0.0540(3) 0.8739(2) 0.0417(10) Uani 1 1 d . . . . .
H4 H 0.8546 0.0619 0.8246 0.050 Uiso 1 1 calc R U . . .
C5 C 0.8822(3) -0.0007(3) 0.9196(3) 0.0466(11) Uani 1 1 d . . . . .
H5 H 0.9326 -0.0291 0.9007 0.056 Uiso 1 1 calc R U . . .
C6 C 0.8546(3) -0.0131(3) 0.9919(3) 0.0460(11) Uani 1 1 d . . . . .
H6 H 0.8859 -0.0502 1.0221 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7804(3) 0.0294(2) 1.0204(2) 0.0375(9) Uani 1 1 d . . . . .
H7 H 0.7622 0.0208 1.0699 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7326(2) 0.0845(2) 0.9769(2) 0.0307(8) Uani 1 1 d . . . . .
C9 C 0.6369(3) 0.1299(2) 1.0782(2) 0.0369(9) Uani 1 1 d . . . . .
H9A H 0.6834 0.1486 1.1022 0.044 Uiso 1 1 calc R U . . .
H9B H 0.6264 0.0742 1.0978 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5581(2) 0.1880(2) 1.0915(2) 0.0348(9) Uani 1 1 d . . . . .
H10A H 0.5519 0.2039 1.1421 0.042 Uiso 1 1 calc R U . . .
H10B H 0.5622 0.2382 1.0597 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4106(2) 0.1937(2) 1.07088(18) 0.0307(8) Uani 1 1 d . . . . .
C12 C 0.3977(3) 0.2779(2) 1.0860(2) 0.0333(9) Uani 1 1 d . . . . .
H12 H 0.4402 0.3045 1.1046 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3204(3) 0.3211(3) 1.0727(2) 0.0360(9) Uani 1 1 d . . . . .
H13 H 0.3112 0.3770 1.0832 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2567(2) 0.2835(3) 1.04433(19) 0.0367(9) Uani 1 1 d . . . . .
C15 C 0.2698(3) 0.1986(3) 1.03343(19) 0.0375(10) Uani 1 1 d . . . . .
H15 H 0.2268 0.1716 1.0162 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3450(3) 0.1542(2) 1.04752(19) 0.0347(9) Uani 1 1 d . . . . .
H16 H 0.3519 0.0972 1.0413 0.042 Uiso 1 1 calc R U . . .
C17 C 0.1756(3) 0.3331(3) 1.0255(2) 0.0511(12) Uani 1 1 d . . . . .
H17A H 0.1369 0.2954 1.0103 0.061 Uiso 1 1 calc R U . . .
H17B H 0.1485 0.3589 1.0692 0.061 Uiso 1 1 calc R U . . .
C18 C 0.1131(5) 0.4599(4) 0.9702(3) 0.111(3) Uani 1 1 d . . . . .
H18A H 0.0636 0.4297 0.9860 0.133 Uiso 1 1 calc R U . . .
H18B H 0.1193 0.4974 1.0084 0.133 Uiso 1 1 calc R U . . .
C19 C 0.0970(4) 0.5035(5) 0.9133(3) 0.109(3) Uani 1 1 d . . . . .
H19A H 0.1310 0.5510 0.9095 0.131 Uiso 1 1 calc R U . . .
H19B H 0.0374 0.5248 0.9184 0.131 Uiso 1 1 calc R U . . .
C20 C 0.1333(3) 0.5167(3) 0.7814(3) 0.0498(12) Uani 1 1 d . . . . .
H20A H 0.1700 0.5574 0.7945 0.060 Uiso 1 1 calc R U . . .
H20B H 0.0812 0.5460 0.7658 0.060 Uiso 1 1 calc R U . . .
C21 C 0.1770(3) 0.4667(2) 0.7214(2) 0.0371(9) Uani 1 1 d . . . . .
H21A H 0.1953 0.5035 0.6802 0.044 Uiso 1 1 calc R U . . .
H21B H 0.1379 0.4303 0.7050 0.044 Uiso 1 1 calc R U . . .
C22 C 0.2892(2) 0.3614(2) 0.6899(2) 0.0314(8) Uani 1 1 d . . . . .
H22A H 0.2898 0.3935 0.6433 0.038 Uiso 1 1 calc R U . . .
H22B H 0.2524 0.3169 0.6875 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3785(2) 0.3232(2) 0.69951(18) 0.0272(8) Uani 1 1 d . . . . .
C24 C 0.4449(2) 0.3696(2) 0.7121(2) 0.0329(9) Uani 1 1 d . . . . .
H24 H 0.4350 0.4271 0.7138 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5253(2) 0.3320(2) 0.7221(2) 0.0347(9) Uani 1 1 d . . . . .
H25 H 0.5692 0.3640 0.7302 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5401(2) 0.2463(2) 0.71998(19) 0.0297(8) Uani 1 1 d . . . . .
C27 C 0.4760(3) 0.2001(2) 0.7043(2) 0.0345(9) Uani 1 1 d . . . . .
H27 H 0.4867 0.1428 0.7007 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3962(2) 0.2375(2) 0.69399(18) 0.0300(8) Uani 1 1 d . . . . .
H28 H 0.3535 0.2053 0.6832 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3829(2) 0.2960(2) 0.88501(18) 0.0246(7) Uani 1 1 d . . . . .
H29 H 0.3937 0.3500 0.8939 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4471(2) 0.2335(2) 0.89157(18) 0.0252(8) Uani 1 1 d . . . . .
H30 H 0.4998 0.2455 0.9049 0.030 Uiso 1 1 calc R U . . .
C31 C 0.4332(2) 0.1520(2) 0.87825(19) 0.0269(8) Uani 1 1 d . . . . .
C32 C 0.3528(2) 0.1387(2) 0.85855(18) 0.0256(8) Uani 1 1 d . . . . .
H32 H 0.3408 0.0852 0.8490 0.031 Uiso 1 1 calc R U . . .
C33 C 0.2911(2) 0.2041(2) 0.85306(17) 0.0224(7) Uani 1 1 d . . . . .
C34 C 0.2043(2) 0.1934(2) 0.83277(18) 0.0239(7) Uani 1 1 d . . . . .
C35 C 0.1828(2) 0.1189(2) 0.80872(19) 0.0275(8) Uani 1 1 d . . . . .
H35 H 0.2244 0.0746 0.8025 0.033 Uiso 1 1 calc R U . . .
C36 C 0.0997(2) 0.1099(2) 0.7939(2) 0.0310(8) Uani 1 1 d . . . . .
C37 C 0.0404(2) 0.1775(2) 0.8057(2) 0.0387(9) Uani 1 1 d . . . . .
H37 H -0.0166 0.1736 0.7988 0.046 Uiso 1 1 calc R U . . .
C38 C 0.0661(2) 0.2503(2) 0.8277(2) 0.0387(10) Uani 1 1 d . . . . .
H38 H 0.0255 0.2955 0.8341 0.046 Uiso 1 1 calc R U . . .
C39 C 0.5016(2) 0.0820(2) 0.8855(2) 0.0358(9) Uani 1 1 d . . . . .
H39A H 0.4804 0.0308 0.8743 0.054 Uiso 1 1 calc R U . . .
H39B H 0.5503 0.0929 0.8521 0.054 Uiso 1 1 calc R U . . .
H39C H 0.5177 0.0773 0.9349 0.054 Uiso 1 1 calc R U . . .
C40 C 0.0762(3) 0.0303(2) 0.7664(3) 0.0445(10) Uani 1 1 d . . . . .
H40A H 0.1258 -0.0087 0.7619 0.067 Uiso 1 1 calc R U . . .
H40B H 0.0334 0.0073 0.8005 0.067 Uiso 1 1 calc R U . . .
H40C H 0.0543 0.0414 0.7194 0.067 Uiso 1 1 calc R U . . .
N1 N 0.1890(2) 0.3988(2) 0.96642(17) 0.0395(8) Uani 1 1 d . . . . .
H1 H 0.2377 0.4279 0.9776 0.047 Uiso 1 1 calc R U . . .
N2 N 0.1136(2) 0.4595(2) 0.84448(18) 0.0483(10) Uani 1 1 d . . . . .
H2 H 0.0623 0.4327 0.8364 0.058 Uiso 1 1 calc R U . . .
N3 N 0.25207(18) 0.41627(17) 0.74858(15) 0.0242(6) Uani 1 1 d . . . . .
H3 H 0.2946 0.4553 0.7545 0.029 Uiso 1 1 calc R U . . .
N4 N 0.30514(17) 0.28285(16) 0.86629(14) 0.0208(6) Uani 1 1 d . . . . .
N5 N 0.14699(18) 0.25947(18) 0.84052(17) 0.0296(7) Uani 1 1 d . . . . .
O1 O 0.61564(16) 0.20110(16) 0.73490(14) 0.0365(6) Uani 1 1 d . . . . .
O2 O 0.70973(16) 0.15296(16) 0.86215(13) 0.0345(6) Uani 1 1 d . . . . .
O3 O 0.65852(16) 0.12970(16) 1.00025(13) 0.0341(6) Uani 1 1 d . . . . .
O4 O 0.48656(16) 0.14663(15) 1.07669(14) 0.0353(6) Uani 1 1 d . . . . .
O9 O 0.8288(3) 0.0281(3) 0.6089(2) 0.0956(15) Uani 1 1 d . . . . .
O10 O 0.8023(3) 0.1685(3) 0.6103(3) 0.126(2) Uani 1 1 d . . . . .
O11 O 0.9208(3) 0.1156(2) 0.5430(2) 0.0958(15) Uani 1 1 d . . . . .
O12 O 0.9117(3) 0.1064(3) 0.6706(2) 0.0890(13) Uani 1 1 d . . . . .
Cl1 Cl 0.86823(7) 0.10220(7) 0.60703(6) 0.0500(3) Uani 1 1 d . . . . .
Cu1 Cu 0.20925(3) 0.37054(3) 0.85650(2) 0.02640(12) Uani 1 1 d . . . . .
C41 C -0.1837(2) 0.2301(2) 0.3259(2) 0.0364(9) Uani 1 1 d . . . . .
H41A H -0.1600 0.1985 0.3672 0.044 Uiso 1 1 calc R U . . .
H41B H -0.2066 0.1917 0.2957 0.044 Uiso 1 1 calc R U . . .
C42 C -0.2522(2) 0.2938(2) 0.3526(2) 0.0353(9) Uani 1 1 d . . . . .
H42A H -0.2637 0.3358 0.3137 0.042 Uiso 1 1 calc R U . . .
H42B H -0.3044 0.2678 0.3681 0.042 Uiso 1 1 calc R U . . .
C43 C -0.2724(2) 0.3949(2) 0.4450(2) 0.0311(8) Uani 1 1 d . . . . .
C44 C -0.3465(2) 0.4326(3) 0.4187(2) 0.0388(9) Uani 1 1 d . . . . .
H44 H -0.3655 0.4147 0.3763 0.047 Uiso 1 1 calc R U . . .
C45 C -0.3928(3) 0.4973(3) 0.4560(3) 0.0488(11) Uani 1 1 d . . . . .
H45 H -0.4423 0.5230 0.4379 0.059 Uiso 1 1 calc R U . . .
C46 C -0.3662(3) 0.5231(3) 0.5185(3) 0.0528(12) Uani 1 1 d . . . . .
H46 H -0.3981 0.5657 0.5433 0.063 Uiso 1 1 calc R U . . .
C47 C -0.2917(3) 0.4862(2) 0.5457(2) 0.0435(10) Uani 1 1 d . . . . .
H47 H -0.2734 0.5049 0.5881 0.052 Uiso 1 1 calc R U . . .
C48 C -0.2444(2) 0.4213(2) 0.5096(2) 0.0333(9) Uani 1 1 d . . . . .
C49 C -0.1488(3) 0.3949(3) 0.6040(2) 0.0449(11) Uani 1 1 d . . . . .
H49A H -0.1960 0.3858 0.6406 0.054 Uiso 1 1 calc R U . . .
H49B H -0.1352 0.4522 0.6054 0.054 Uiso 1 1 calc R U . . .
C50 C -0.0733(3) 0.3371(3) 0.6203(2) 0.0437(10) Uani 1 1 d . . . . .
H50A H -0.0707 0.3295 0.6730 0.052 Uiso 1 1 calc R U . . .
H50B H -0.0784 0.2832 0.6013 0.052 Uiso 1 1 calc R U . . .
C51 C 0.0761(3) 0.3182(2) 0.5850(2) 0.0350(9) Uani 1 1 d . . . . .
C52 C 0.0818(3) 0.2375(3) 0.6165(2) 0.0448(11) Uani 1 1 d . . . . .
H52 H 0.0354 0.2176 0.6452 0.054 Uiso 1 1 calc R U . . .
C53 C 0.1561(3) 0.1874(3) 0.6049(2) 0.0457(11) Uani 1 1 d . . . . .
H53 H 0.1599 0.1340 0.6272 0.055 Uiso 1 1 calc R U . . .
C54 C 0.2258(3) 0.2140(3) 0.5609(2) 0.0397(10) Uani 1 1 d . . . . .
C55 C 0.2211(3) 0.2966(2) 0.5342(2) 0.0374(9) Uani 1 1 d . . . . .
H55 H 0.2684 0.3173 0.5075 0.045 Uiso 1 1 calc R U . . .
C56 C 0.1472(3) 0.3483(2) 0.5467(2) 0.0349(9) Uani 1 1 d . . . . .
H56 H 0.1454 0.4037 0.5291 0.042 Uiso 1 1 calc R U . . .
C57 C 0.3006(3) 0.1531(3) 0.5411(2) 0.0458(11) Uani 1 1 d . . . . .
H57A H 0.3177 0.1219 0.5851 0.055 Uiso 1 1 calc R U . . .
H57B H 0.3484 0.1830 0.5199 0.055 Uiso 1 1 calc R U . . .
C58 C 0.3350(4) 0.0153(3) 0.4869(3) 0.0591(14) Uani 1 1 d . . . . .
H58A H 0.3068 -0.0283 0.4672 0.071 Uiso 1 1 calc R U . . .
H58B H 0.3472 -0.0023 0.5367 0.071 Uiso 1 1 calc R U . . .
C59 C 0.4167(3) 0.0293(3) 0.4404(3) 0.0589(14) Uani 1 1 d . . . . .
H59A H 0.4486 0.0678 0.4632 0.071 Uiso 1 1 calc R U . . .
H59B H 0.4518 -0.0229 0.4355 0.071 Uiso 1 1 calc R U . . .
C60 C 0.3818(3) 0.0009(3) 0.3164(3) 0.0472(11) Uani 1 1 d . . . . .
H60A H 0.3464 -0.0402 0.3413 0.057 Uiso 1 1 calc R U . . .
H60B H 0.4363 -0.0273 0.2995 0.057 Uiso 1 1 calc R U . . .
C61 C 0.3393(3) 0.0425(3) 0.2526(2) 0.0438(10) Uani 1 1 d . . . . .
H61A H 0.3761 0.0813 0.2262 0.053 Uiso 1 1 calc R U . . .
H61B H 0.3286 0.0011 0.2192 0.053 Uiso 1 1 calc R U . . .
C62 C 0.2191(2) 0.1353(2) 0.2178(2) 0.0329(9) Uani 1 1 d . . . . .
H62A H 0.2230 0.1000 0.1764 0.039 Uiso 1 1 calc R U . . .
H62B H 0.2522 0.1824 0.2030 0.039 Uiso 1 1 calc R U . . .
C63 C 0.1277(2) 0.1671(2) 0.23458(19) 0.0268(8) Uani 1 1 d . . . . .
C64 C 0.0665(2) 0.1188(2) 0.2700(2) 0.0317(8) Uani 1 1 d . . . . .
H64 H 0.0820 0.0633 0.2832 0.038 Uiso 1 1 calc R U . . .
C65 C -0.0173(2) 0.1506(2) 0.2863(2) 0.0301(8) Uani 1 1 d . . . . .
H65 H -0.0573 0.1169 0.3101 0.036 Uiso 1 1 calc R U . . .
C66 C -0.0404(2) 0.2330(2) 0.2665(2) 0.0298(8) Uani 1 1 d . . . . .
C67 C 0.0188(2) 0.2809(2) 0.2280(2) 0.0329(9) Uani 1 1 d . . . . .
H67 H 0.0024 0.3353 0.2120 0.040 Uiso 1 1 calc R U . . .
C68 C 0.1023(3) 0.2485(2) 0.2130(2) 0.0325(9) Uani 1 1 d . . . . .
H68 H 0.1418 0.2819 0.1882 0.039 Uiso 1 1 calc R U . . .
C69 C 0.1067(2) 0.2057(2) 0.41976(19) 0.0269(8) Uani 1 1 d . . . . .
H69 H 0.0991 0.1521 0.4397 0.032 Uiso 1 1 calc R U . . .
C70 C 0.0385(2) 0.2648(2) 0.42435(19) 0.0264(8) Uani 1 1 d . . . . .
H70 H -0.0138 0.2515 0.4478 0.032 Uiso 1 1 calc R U . . .
C71 C 0.0482(2) 0.3452(2) 0.39338(18) 0.0266(8) Uani 1 1 d . . . . .
C72 C 0.1274(2) 0.3607(2) 0.35965(18) 0.0262(8) Uani 1 1 d . . . . .
H72 H 0.1360 0.4133 0.3380 0.031 Uiso 1 1 calc R U . . .
C73 C 0.1941(2) 0.2993(2) 0.35764(18) 0.0224(7) Uani 1 1 d . . . . .
C74 C 0.2808(2) 0.3136(2) 0.32401(18) 0.0244(7) Uani 1 1 d . . . . .
C75 C 0.2997(2) 0.3861(2) 0.28331(19) 0.0287(8) Uani 1 1 d . . . . .
H75 H 0.2561 0.4271 0.2741 0.034 Uiso 1 1 calc R U . . .
C76 C 0.3830(2) 0.3978(2) 0.2562(2) 0.0329(9) Uani 1 1 d . . . . .
C77 C 0.4454(3) 0.3350(2) 0.2735(2) 0.0374(9) Uani 1 1 d . . . . .
H77 H 0.5024 0.3414 0.2584 0.045 Uiso 1 1 calc R U . . .
C78 C 0.4231(2) 0.2636(2) 0.3129(2) 0.0359(9) Uani 1 1 d . . . . .
H78 H 0.4658 0.2220 0.3228 0.043 Uiso 1 1 calc R U . . .
C79 C -0.0244(2) 0.4121(2) 0.3976(2) 0.0358(9) Uani 1 1 d . . . . .
H79A H -0.0741 0.3898 0.4229 0.054 Uiso 1 1 calc R U . . .
H79B H -0.0090 0.4575 0.4237 0.054 Uiso 1 1 calc R U . . .
H79C H -0.0366 0.4319 0.3488 0.054 Uiso 1 1 calc R U . . .
C80 C 0.4029(3) 0.4739(3) 0.2099(3) 0.0507(12) Uani 1 1 d . . . . .
H80A H 0.4632 0.4718 0.1961 0.076 Uiso 1 1 calc R U . . .
H80B H 0.3728 0.4765 0.1666 0.076 Uiso 1 1 calc R U . . .
H80C H 0.3855 0.5224 0.2372 0.076 Uiso 1 1 calc R U . . .
N6 N 0.2786(2) 0.09380(19) 0.48710(18) 0.0410(8) Uani 1 1 d . . . . .
H6A H 0.2198 0.0800 0.5004 0.049 Uiso 1 1 calc R U . . .
N7 N 0.3945(2) 0.0645(2) 0.3671(2) 0.0442(9) Uani 1 1 d . . . . .
H7A H 0.4411 0.0967 0.3452 0.053 Uiso 1 1 calc R U . . .
N8 N 0.25797(19) 0.08730(17) 0.27988(16) 0.0272(7) Uani 1 1 d . . . . .
H8 H 0.2194 0.0442 0.2963 0.033 Uiso 1 1 calc R U . . .
N9 N 0.18381(18) 0.22184(17) 0.38782(15) 0.0250(6) Uani 1 1 d . . . . .
N10 N 0.34158(19) 0.25170(18) 0.33755(16) 0.0291(7) Uani 1 1 d . . . . .
O5 O -0.11900(16) 0.27414(16) 0.28366(14) 0.0368(6) Uani 1 1 d . . . . .
O6 O -0.22221(16) 0.33105(15) 0.41313(14) 0.0344(6) Uani 1 1 d . . . . .
O7 O -0.17211(17) 0.37996(16) 0.53229(14) 0.0367(6) Uani 1 1 d . . . . .
O8 O 0.00283(18) 0.37053(17) 0.58725(15) 0.0407(7) Uani 1 1 d . . . . .
O13 O 0.3020(2) 0.9352(3) 0.7654(2) 0.0818(12) Uani 1 1 d . . . . .
O14 O 0.3801(3) 1.0241(2) 0.6862(2) 0.0884(13) Uani 1 1 d . . . . .
O15 O 0.3604(5) 0.8937(3) 0.6528(2) 0.144(2) Uani 1 1 d . . . . .
O16 O 0.4473(3) 0.9086(3) 0.7430(3) 0.126(2) Uani 1 1 d . . . . .
Cl2 Cl 0.37208(7) 0.94012(6) 0.71061(6) 0.0431(3) Uani 1 1 d . . . . .
Cu2 Cu 0.28749(3) 0.14243(3) 0.37934(2) 0.02992(13) Uani 1 1 d . . . . .
O17 O 0.3254(2) 0.50876(18) 0.88400(19) 0.0623(9) Uani 1 1 d . . . . .
O18 O 0.41332(18) 0.61893(19) 0.87271(16) 0.0489(8) Uani 1 1 d . . . . .
O19 O 0.2697(2) 0.64357(17) 0.85370(18) 0.0544(8) Uani 1 1 d . . . . .
O20 O 0.36208(18) 0.57047(18) 0.76885(15) 0.0447(7) Uani 1 1 d . . . . .
Cl3 Cl 0.34329(6) 0.58638(6) 0.84498(5) 0.0332(2) Uani 1 1 d . . . . .
O21 O 0.0485(4) 0.5430(4) 0.2501(2) 0.127(2) Uani 1 1 d . . . . .
O22 O 0.0775(2) 0.5863(2) 0.12966(18) 0.0751(11) Uani 1 1 d . . . . .
O23 O 0.1424(6) 0.4667(4) 0.1736(4) 0.216(4) Uani 1 1 d . . . . .
O24 O 0.1787(3) 0.5879(4) 0.2158(2) 0.1121(17) Uani 1 1 d . . . . .
Cl4 Cl 0.11770(10) 0.54631(8) 0.18902(7) 0.0655(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.429(5) . ?
C1 C2 1.497(5) . ?
C2 O2 1.432(4) . ?
C3 O2 1.381(4) . ?
C3 C4 1.383(5) . ?
C3 C8 1.409(5) . ?
C4 C5 1.387(6) . ?
C5 C6 1.364(6) . ?
C6 C7 1.377(6) . ?
C7 C8 1.378(5) . ?
C8 O3 1.369(4) . ?
C9 O3 1.436(4) . ?
C9 C10 1.498(5) . ?
C10 O4 1.420(4) . ?
C11 O4 1.369(4) . ?
C11 C16 1.379(5) . ?
C11 C12 1.397(5) . ?
C12 C13 1.383(5) . ?
C13 C14 1.379(6) . ?
C14 C15 1.390(6) . ?
C14 C17 1.505(5) . ?
C15 C16 1.367(6) . ?
C17 N1 1.481(5) . ?
C18 C19 1.254(8) . ?
C18 N1 1.481(6) . ?
C19 N2 1.476(5) . ?
C20 N2 1.461(6) . ?
C20 C21 1.482(6) . ?
C21 N3 1.484(4) . ?
C22 N3 1.479(4) . ?
C22 C23 1.510(5) . ?
C23 C24 1.386(5) . ?
C23 C28 1.393(5) . ?
C24 C25 1.381(5) . ?
C25 C26 1.382(5) . ?
C26 C27 1.374(5) . ?
C26 O1 1.382(4) . ?
C27 C28 1.371(5) . ?
C29 N4 1.344(4) . ?
C29 C30 1.371(5) . ?
C30 C31 1.392(5) . ?
C31 C32 1.390(5) . ?
C31 C39 1.500(5) . ?
C32 C33 1.376(5) . ?
C33 N4 1.350(4) . ?
C33 C34 1.481(5) . ?
C34 N5 1.340(4) . ?
C34 C35 1.386(5) . ?
C35 C36 1.387(5) . ?
C36 C37 1.386(5) . ?
C36 C40 1.497(5) . ?
C37 C38 1.372(5) . ?
C38 N5 1.344(5) . ?
N1 Cu1 2.081(3) . ?
N2 Cu1 2.005(3) . ?
N3 Cu1 2.137(3) . ?
N4 Cu1 1.989(3) . ?
N5 Cu1 2.169(3) . ?
O9 Cl1 1.395(4) . ?
O10 Cl1 1.423(4) . ?
O11 Cl1 1.389(4) . ?
O12 Cl1 1.414(4) . ?
C41 O5 1.436(5) . ?
C41 C42 1.491(5) . ?
C42 O6 1.432(4) . ?
C43 O6 1.367(4) . ?
C43 C44 1.383(5) . ?
C43 C48 1.405(5) . ?
C44 C45 1.395(6) . ?
C45 C46 1.357(7) . ?
C46 C47 1.392(6) . ?
C47 C48 1.392(5) . ?
C48 O7 1.356(5) . ?
C49 O7 1.438(5) . ?
C49 C50 1.486(6) . ?
C50 O8 1.429(5) . ?
C51 O8 1.368(5) . ?
C51 C56 1.377(5) . ?
C51 C52 1.390(5) . ?
C52 C53 1.370(6) . ?
C53 C54 1.386(6) . ?
C54 C55 1.389(6) . ?
C54 C57 1.499(6) . ?
C55 C56 1.381(5) . ?
C57 N6 1.503(5) . ?
C58 N6 1.480(5) . ?
C58 C59 1.505(7) . ?
C59 N7 1.487(6) . ?
C60 N7 1.464(6) . ?
C60 C61 1.495(6) . ?
C61 N8 1.475(5) . ?
C62 N8 1.486(4) . ?
C62 C63 1.498(5) . ?
C63 C68 1.382(5) . ?
C63 C64 1.386(5) . ?
C64 C65 1.387(5) . ?
C65 C66 1.382(5) . ?
C66 O5 1.372(4) . ?
C66 C67 1.382(5) . ?
C67 C68 1.382(5) . ?
C69 N9 1.341(4) . ?
C69 C70 1.372(5) . ?
C70 C71 1.399(5) . ?
C71 C72 1.378(5) . ?
C71 C79 1.502(5) . ?
C72 C73 1.379(5) . ?
C73 N9 1.351(4) . ?
C73 C74 1.479(5) . ?
C74 N10 1.349(4) . ?
C74 C75 1.388(5) . ?
C75 C76 1.388(5) . ?
C76 C77 1.390(5) . ?
C76 C80 1.488(5) . ?
C77 C78 1.376(5) . ?
C78 N10 1.350(5) . ?
N6 Cu2 2.075(3) . ?
N7 Cu2 2.016(3) . ?
N8 Cu2 2.183(3) . ?
N9 Cu2 1.985(3) . ?
N10 Cu2 2.099(3) . ?
O13 Cl2 1.427(4) . ?
O14 Cl2 1.413(3) . ?
O15 Cl2 1.370(4) . ?
O16 Cl2 1.418(4) . ?
O17 Cl3 1.440(3) . ?
O18 Cl3 1.415(3) . ?
O19 Cl3 1.420(3) . ?
O20 Cl3 1.432(3) . ?
O21 Cl4 1.490(5) . ?
O22 Cl4 1.404(3) . ?
O23 Cl4 1.347(5) . ?
O24 Cl4 1.366(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 108.0(3) . . ?
O2 C2 C1 107.3(3) . . ?
O2 C3 C4 125.0(4) . . ?
O2 C3 C8 115.2(3) . . ?
C4 C3 C8 119.8(4) . . ?
C3 C4 C5 119.8(4) . . ?
C6 C5 C4 120.5(4) . . ?
C5 C6 C7 120.0(4) . . ?
C6 C7 C8 121.1(4) . . ?
O3 C8 C7 125.3(3) . . ?
O3 C8 C3 116.0(3) . . ?
C7 C8 C3 118.7(4) . . ?
O3 C9 C10 107.7(3) . . ?
O4 C10 C9 108.4(3) . . ?
O4 C11 C16 116.7(3) . . ?
O4 C11 C12 123.6(3) . . ?
C16 C11 C12 119.7(4) . . ?
C13 C12 C11 118.7(4) . . ?
C14 C13 C12 121.9(4) . . ?
C13 C14 C15 118.0(4) . . ?
C13 C14 C17 120.9(4) . . ?
C15 C14 C17 121.1(4) . . ?
C16 C15 C14 121.2(4) . . ?
C15 C16 C11 120.3(4) . . ?
N1 C17 C14 113.5(3) . . ?
C19 C18 N1 118.4(5) . . ?
C18 C19 N2 114.8(5) . . ?
N2 C20 C21 107.8(3) . . ?
C20 C21 N3 109.4(3) . . ?
N3 C22 C23 114.7(3) . . ?
C24 C23 C28 118.0(3) . . ?
C24 C23 C22 123.1(3) . . ?
C28 C23 C22 118.9(3) . . ?
C25 C24 C23 121.3(4) . . ?
C24 C25 C26 119.5(4) . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 O1 115.4(3) . . ?
C25 C26 O1 124.8(3) . . ?
C28 C27 C26 120.7(3) . . ?
C27 C28 C23 120.7(3) . . ?
N4 C29 C30 123.1(3) . . ?
C29 C30 C31 119.9(3) . . ?
C30 C31 C32 116.9(3) . . ?
C30 C31 C39 121.4(3) . . ?
C32 C31 C39 121.7(3) . . ?
C33 C32 C31 120.4(3) . . ?
N4 C33 C32 122.3(3) . . ?
N4 C33 C34 115.1(3) . . ?
C32 C33 C34 122.7(3) . . ?
N5 C34 C35 121.7(3) . . ?
N5 C34 C33 116.1(3) . . ?
C35 C34 C33 122.2(3) . . ?
C34 C35 C36 120.5(3) . . ?
C37 C36 C35 117.0(3) . . ?
C37 C36 C40 122.1(3) . . ?
C35 C36 C40 121.0(3) . . ?
C38 C37 C36 119.8(4) . . ?
N5 C38 C37 123.1(4) . . ?
C18 N1 C17 108.1(4) . . ?
C18 N1 Cu1 104.8(3) . . ?
C17 N1 Cu1 121.5(3) . . ?
C20 N2 C19 111.7(4) . . ?
C20 N2 Cu1 111.3(3) . . ?
C19 N2 Cu1 108.4(3) . . ?
C22 N3 C21 107.9(3) . . ?
C22 N3 Cu1 123.3(2) . . ?
C21 N3 Cu1 105.0(2) . . ?
C29 N4 C33 117.5(3) . . ?
C29 N4 Cu1 125.0(2) . . ?
C33 N4 Cu1 117.5(2) . . ?
C34 N5 C38 117.8(3) . . ?
C34 N5 Cu1 110.8(2) . . ?
C38 N5 Cu1 130.6(2) . . ?
C26 O1 C1 118.0(3) . . ?
C3 O2 C2 116.7(3) . . ?
C8 O3 C9 116.7(3) . . ?
C11 O4 C10 117.8(3) . . ?
O11 Cl1 O9 113.1(3) . . ?
O11 Cl1 O12 112.0(3) . . ?
O9 Cl1 O12 110.8(2) . . ?
O11 Cl1 O10 107.7(3) . . ?
O9 Cl1 O10 107.1(3) . . ?
O12 Cl1 O10 105.7(3) . . ?
N4 Cu1 N2 178.81(13) . . ?
N4 Cu1 N1 97.65(11) . . ?
N2 Cu1 N1 83.40(13) . . ?
N4 Cu1 N3 96.08(11) . . ?
N2 Cu1 N3 82.73(13) . . ?
N1 Cu1 N3 144.69(13) . . ?
N4 Cu1 N5 79.05(11) . . ?
N2 Cu1 N5 101.16(14) . . ?
N1 Cu1 N5 109.32(13) . . ?
N3 Cu1 N5 105.16(11) . . ?
O5 C41 C42 107.0(3) . . ?
O6 C42 C41 107.1(3) . . ?
O6 C43 C44 124.9(4) . . ?
O6 C43 C48 115.2(3) . . ?
C44 C43 C48 119.9(3) . . ?
C43 C44 C45 119.9(4) . . ?
C46 C45 C44 120.5(4) . . ?
C45 C46 C47 120.5(4) . . ?
C48 C47 C46 120.1(4) . . ?
O7 C48 C47 124.9(4) . . ?
O7 C48 C43 116.1(3) . . ?
C47 C48 C43 119.0(4) . . ?
O7 C49 C50 108.8(3) . . ?
O8 C50 C49 109.7(3) . . ?
O8 C51 C56 116.4(3) . . ?
O8 C51 C52 124.3(4) . . ?
C56 C51 C52 119.3(4) . . ?
C53 C52 C51 119.6(4) . . ?
C52 C53 C54 122.0(4) . . ?
C53 C54 C55 117.5(4) . . ?
C53 C54 C57 119.8(4) . . ?
C55 C54 C57 122.6(4) . . ?
C56 C55 C54 120.9(4) . . ?
C51 C56 C55 120.3(4) . . ?
C54 C57 N6 110.8(3) . . ?
N6 C58 C59 109.1(4) . . ?
N7 C59 C58 108.0(4) . . ?
N7 C60 C61 108.6(3) . . ?
N8 C61 C60 109.0(3) . . ?
N8 C62 C63 114.4(3) . . ?
C68 C63 C64 117.8(3) . . ?
C68 C63 C62 118.8(3) . . ?
C64 C63 C62 123.4(3) . . ?
C63 C64 C65 122.1(3) . . ?
C66 C65 C64 118.9(3) . . ?
O5 C66 C67 115.1(3) . . ?
O5 C66 C65 125.2(3) . . ?
C67 C66 C65 119.7(3) . . ?
C66 C67 C68 120.4(3) . . ?
C63 C68 C67 120.9(4) . . ?
N9 C69 C70 122.8(3) . . ?
C69 C70 C71 119.4(3) . . ?
C72 C71 C70 117.3(3) . . ?
C72 C71 C79 121.4(3) . . ?
C70 C71 C79 121.3(3) . . ?
C73 C72 C71 120.8(3) . . ?
N9 C73 C72 121.3(3) . . ?
N9 C73 C74 115.9(3) . . ?
C72 C73 C74 122.8(3) . . ?
N10 C74 C75 121.9(3) . . ?
N10 C74 C73 115.1(3) . . ?
C75 C74 C73 123.0(3) . . ?
C74 C75 C76 120.5(3) . . ?
C75 C76 C77 116.9(3) . . ?
C75 C76 C80 120.5(4) . . ?
C77 C76 C80 122.6(4) . . ?
C78 C77 C76 120.3(4) . . ?
N10 C78 C77 122.5(4) . . ?
C58 N6 C57 112.8(3) . . ?
C58 N6 Cu2 105.6(3) . . ?
C57 N6 Cu2 113.4(2) . . ?
C60 N7 C59 113.5(3) . . ?
C60 N7 Cu2 109.1(2) . . ?
C59 N7 Cu2 109.2(3) . . ?
C61 N8 C62 109.5(3) . . ?
C61 N8 Cu2 104.2(2) . . ?
C62 N8 Cu2 124.1(2) . . ?
C69 N9 C73 118.4(3) . . ?
C69 N9 Cu2 126.5(2) . . ?
C73 N9 Cu2 115.1(2) . . ?
C74 N10 C78 117.9(3) . . ?
C74 N10 Cu2 111.3(2) . . ?
C78 N10 Cu2 129.9(2) . . ?
C66 O5 C41 119.0(3) . . ?
C43 O6 C42 118.3(3) . . ?
C48 O7 C49 118.0(3) . . ?
C51 O8 C50 116.9(3) . . ?
O15 Cl2 O14 110.3(3) . . ?
O15 Cl2 O16 110.0(4) . . ?
O14 Cl2 O16 108.7(3) . . ?
O15 Cl2 O13 110.0(3) . . ?
O14 Cl2 O13 110.0(3) . . ?
O16 Cl2 O13 107.9(2) . . ?
N9 Cu2 N7 177.69(13) . . ?
N9 Cu2 N6 97.35(13) . . ?
N7 Cu2 N6 84.83(14) . . ?
N9 Cu2 N10 80.83(11) . . ?
N7 Cu2 N10 97.24(13) . . ?
N6 Cu2 N10 127.86(12) . . ?
N9 Cu2 N8 96.06(11) . . ?
N7 Cu2 N8 83.09(13) . . ?
N6 Cu2 N8 129.34(12) . . ?
N10 Cu2 N8 102.44(11) . . ?
O18 Cl3 O19 110.03(19) . . ?
O18 Cl3 O20 110.58(18) . . ?
O19 Cl3 O20 109.43(18) . . ?
O18 Cl3 O17 110.1(2) . . ?
O19 Cl3 O17 108.8(2) . . ?
O20 Cl3 O17 107.8(2) . . ?
O23 Cl4 O24 114.8(4) . . ?
O23 Cl4 O22 109.1(3) . . ?
O24 Cl4 O22 116.3(3) . . ?
O23 Cl4 O21 106.3(5) . . ?
O24 Cl4 O21 104.7(3) . . ?
O22 Cl4 O21 104.5(3) . . ?

_refine_diff_density_max         1.042
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.074

_shelxl_version_number           2014-3


# start Validation Reply Form

_vrf_PLAT602_PRT3                
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Contribution of the disordered solvent molecules were 
suppressed by using SQUEEZE.
;
_vrf_PLAT213_PRT3                
;
PROBLEM: Atom C18             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Caused by the vibration of the carbon atom of a 
methylene group.
;
_vrf_PLAT360_PRT3                
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C18    -   C19    ...       1.25 Ang.  
RESPONSE: Caused by the vibration of the carbon atoms of two 
adjacent methylene groups.
;
# end Validation Reply Form

#===END

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

data_PRT4
_database_code_depnum_ccdc_archive 'CCDC 1047248'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H47 Cu N5 O4, 2(F6 P), C3 H7 N O'
_chemical_formula_sum            'C43 H54 Cu F12 N6 O5 P2'
_chemical_formula_weight         1088.40

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.316(4)
_cell_length_b                   26.117(9)
_cell_length_c                   13.810(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.715(10)
_cell_angle_gamma                90
_cell_volume                     4759(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3701
_cell_measurement_theta_min      1.559
_cell_measurement_theta_max      18.880

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             2244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28888
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.559
_diffrn_reflns_theta_max         18.880
_diffrn_reflns_theta_full        18.880
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3701
_reflns_number_gt                3232
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    DIAMOND-3.0
_computing_publication_material  WinGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1128P)²+24.8577P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3701
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2134
_refine_ls_wR_factor_gt          0.2046
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8877(9) -0.0864(4) 0.1503(8) 0.080(3) Uani 1 1 d . . . . .
H1A H 0.8497 -0.1156 0.1212 0.097 Uiso 1 1 calc R U . . .
H1B H 0.8490 -0.0707 0.1970 0.097 Uiso 1 1 calc R U . . .
C2 C 0.9884(9) -0.1036(4) 0.2004(9) 0.084(3) Uani 1 1 d . . . . .
H2A H 0.9806 -0.1346 0.2373 0.100 Uiso 1 1 calc R U . . .
H2B H 1.0334 -0.1109 0.1524 0.100 Uiso 1 1 calc R U . . .
C3 C 1.1231(9) -0.0716(5) 0.3166(9) 0.066(3) Uani 1 1 d . . . . .
C4 C 1.1827(11) -0.1148(5) 0.3087(9) 0.087(3) Uani 1 1 d . . . . .
H4 H 1.1590 -0.1414 0.2670 0.104 Uiso 1 1 calc R U . . .
C5 C 1.2771(12) -0.1178(6) 0.3631(12) 0.101(4) Uani 1 1 d . . . . .
H5 H 1.3175 -0.1463 0.3561 0.121 Uiso 1 1 calc R U . . .
C6 C 1.3116(10) -0.0814(8) 0.4250(12) 0.107(5) Uani 1 1 d . . . . .
H6 H 1.3756 -0.0845 0.4609 0.128 Uiso 1 1 calc R U . . .
C7 C 1.2527(10) -0.0381(5) 0.4370(8) 0.084(3) Uani 1 1 d . . . . .
H7 H 1.2769 -0.0127 0.4811 0.101 Uiso 1 1 calc R U . . .
C8 C 1.1573(8) -0.0335(5) 0.3823(8) 0.060(3) Uani 1 1 d . . . . .
C9 C 1.1202(8) 0.0415(4) 0.4676(7) 0.070(3) Uani 1 1 d . . . . .
H9A H 1.1817 0.0597 0.4583 0.084 Uiso 1 1 calc R U . . .
H9B H 1.1325 0.0231 0.5291 0.084 Uiso 1 1 calc R U . . .
C10 C 1.0368(8) 0.0780(4) 0.4703(7) 0.065(3) Uani 1 1 d . . . . .
H10A H 0.9724 0.0602 0.4578 0.077 Uiso 1 1 calc R U . . .
H10B H 1.0416 0.0936 0.5345 0.077 Uiso 1 1 calc R U . . .
C11 C 0.9592(8) 0.1468(4) 0.3727(7) 0.050(2) Uani 1 1 d . . . . .
C12 C 0.9660(8) 0.1833(4) 0.3011(7) 0.054(2) Uani 1 1 d . . . . .
H12 H 1.0271 0.1887 0.2771 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8820(9) 0.2118(4) 0.2657(7) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.8870 0.2362 0.2175 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7897(8) 0.2047(4) 0.3006(8) 0.058(3) Uani 1 1 d . . . . .
C15 C 0.7867(8) 0.1702(4) 0.3744(8) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.7261 0.1656 0.3999 0.073 Uiso 1 1 calc R U . . .
C16 C 0.8691(9) 0.1423(4) 0.4121(7) 0.057(3) Uani 1 1 d . . . . .
H16 H 0.8650 0.1202 0.4642 0.068 Uiso 1 1 calc R U . . .
C17 C 0.6978(8) 0.2346(4) 0.2600(9) 0.083(3) Uani 1 1 d . . . . .
H17A H 0.6447 0.2277 0.2999 0.099 Uiso 1 1 calc R U . . .
H17B H 0.7140 0.2708 0.2665 0.099 Uiso 1 1 calc R U . . .
C18 C 0.5711(11) 0.2607(4) 0.1291(13) 0.125(5) Uani 1 1 d . . . . .
H18A H 0.5273 0.2606 0.1799 0.150 Uiso 1 1 calc R U . . .
H18B H 0.5981 0.2950 0.1255 0.150 Uiso 1 1 calc R U . . .
C19 C 0.5141(10) 0.2493(5) 0.0416(11) 0.107(4) Uani 1 1 d . . . . .
H19A H 0.5526 0.2577 -0.0111 0.128 Uiso 1 1 calc R U . . .
H19B H 0.4535 0.2703 0.0340 0.128 Uiso 1 1 calc R U . . .
C20 C 0.4588(8) 0.1799(5) -0.0690(9) 0.089(4) Uani 1 1 d . . . . .
H20A H 0.4181 0.2063 -0.1047 0.107 Uiso 1 1 calc R U . . .
H20B H 0.4193 0.1486 -0.0723 0.107 Uiso 1 1 calc R U . . .
C21 C 0.5519(9) 0.1715(5) -0.1141(8) 0.086(3) Uani 1 1 d . . . . .
H21A H 0.5885 0.2035 -0.1167 0.103 Uiso 1 1 calc R U . . .
H21B H 0.5347 0.1588 -0.1802 0.103 Uiso 1 1 calc R U . . .
C22 C 0.5923(8) 0.0805(5) -0.0911(8) 0.085(3) Uani 1 1 d . . . . .
H22A H 0.5270 0.0702 -0.0737 0.102 Uiso 1 1 calc R U . . .
H22B H 0.5873 0.0805 -0.1618 0.102 Uiso 1 1 calc R U . . .
C23 C 0.6703(9) 0.0426(4) -0.0508(8) 0.065(3) Uani 1 1 d . . . . .
C24 C 0.6508(8) 0.0061(5) 0.0142(9) 0.071(3) Uani 1 1 d . . . . .
H24 H 0.5857 0.0035 0.0310 0.085 Uiso 1 1 calc R U . . .
C25 C 0.7247(10) -0.0271(4) 0.0562(7) 0.070(3) Uani 1 1 d . . . . .
H25 H 0.7089 -0.0520 0.0999 0.084 Uiso 1 1 calc R U . . .
C26 C 0.8226(9) -0.0233(4) 0.0328(8) 0.064(3) Uani 1 1 d . . . . .
C27 C 0.8420(9) 0.0124(5) -0.0366(8) 0.068(3) Uani 1 1 d . . . . .
H27 H 0.9063 0.0145 -0.0556 0.081 Uiso 1 1 calc R U . . .
C28 C 0.7669(10) 0.0446(4) -0.0771(7) 0.069(3) Uani 1 1 d . . . . .
H28 H 0.7811 0.0684 -0.1235 0.083 Uiso 1 1 calc R U . . .
C29 C 0.8066(8) 0.1102(3) 0.1386(6) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.8232 0.1347 0.0946 0.055 Uiso 1 1 calc R U . . .
C30 C 0.8833(7) 0.0774(4) 0.1805(7) 0.049(2) Uani 1 1 d . . . . .
C31 C 0.8568(8) 0.0423(4) 0.2467(7) 0.055(3) Uani 1 1 d . . . . .
H31 H 0.9055 0.0201 0.2776 0.066 Uiso 1 1 calc R U . . .
C32 C 0.7590(9) 0.0396(4) 0.2677(7) 0.058(3) Uani 1 1 d . . . . .
H32 H 0.7414 0.0158 0.3126 0.069 Uiso 1 1 calc R U . . .
C33 C 0.6871(7) 0.0728(3) 0.2214(6) 0.045(2) Uani 1 1 d . . . . .
C34 C 0.5788(8) 0.0711(4) 0.2325(7) 0.051(2) Uani 1 1 d . . . . .
C35 C 0.5380(9) 0.0370(4) 0.2925(8) 0.077(3) Uani 1 1 d . . . . .
H35 H 0.5801 0.0144 0.3311 0.093 Uiso 1 1 calc R U . . .
C36 C 0.4363(10) 0.0361(5) 0.2955(8) 0.084(3) Uani 1 1 d . . . . .
H36 H 0.4095 0.0127 0.3359 0.100 Uiso 1 1 calc R U . . .
C37 C 0.3734(7) 0.0687(4) 0.2406(7) 0.055(2) Uani 1 1 d . . . . .
C38 C 0.4182(8) 0.1021(4) 0.1818(7) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.3764 0.1246 0.1427 0.068 Uiso 1 1 calc R U . . .
C39 C 0.9880(7) 0.0806(4) 0.1548(7) 0.072(3) Uani 1 1 d . . . . .
H39A H 0.9914 0.1073 0.1076 0.109 Uiso 1 1 calc R U . . .
H39B H 1.0344 0.0881 0.2125 0.109 Uiso 1 1 calc R U . . .
H39C H 1.0060 0.0486 0.1278 0.109 Uiso 1 1 calc R U . . .
C40 C 0.2622(7) 0.0693(4) 0.2425(8) 0.079(3) Uani 1 1 d . . . . .
H40A H 0.2317 0.0951 0.1985 0.119 Uiso 1 1 calc R U . . .
H40B H 0.2343 0.0364 0.2227 0.119 Uiso 1 1 calc R U . . .
H40C H 0.2485 0.0767 0.3076 0.119 Uiso 1 1 calc R U . . .
N1 N 0.6572(6) 0.2246(3) 0.1578(7) 0.070(2) Uani 1 1 d . . . . .
H1 H 0.7106 0.2351 0.1196 0.084 Uiso 1 1 calc R U . . .
N2 N 0.4847(6) 0.1956(3) 0.0337(7) 0.070(2) Uani 1 1 d . . . . .
H2 H 0.4259 0.1900 0.0683 0.084 Uiso 1 1 calc R U . . .
N3 N 0.6157(5) 0.1336(3) -0.0542(5) 0.063(2) Uani 1 1 d . . . . .
H3 H 0.6861 0.1407 -0.0633 0.076 Uiso 1 1 calc R U . . .
N4 N 0.7121(6) 0.1085(3) 0.1577(5) 0.0441(18) Uani 1 1 d . . . . .
N5 N 0.5182(6) 0.1041(3) 0.1774(5) 0.0480(19) Uani 1 1 d . . . . .
O1 O 0.9038(5) -0.0507(3) 0.0767(5) 0.0712(19) Uani 1 1 d . . . . .
O2 O 1.0302(6) -0.0642(2) 0.2642(5) 0.0724(19) Uani 1 1 d . . . . .
O3 O 1.0938(5) 0.0061(3) 0.3886(4) 0.0606(17) Uani 1 1 d . . . . .
O4 O 1.0419(5) 0.1169(3) 0.3976(4) 0.0626(18) Uani 1 1 d . . . . .
O1S O 0.7825(7) 0.2102(4) 0.9892(7) 0.119(3) Uani 1 1 d . . . . .
C1S C 0.9432(11) 0.3067(6) 0.9075(12) 0.139(6) Uani 1 1 d . . . . .
H1S1 H 0.9240 0.3305 0.8553 0.208 Uiso 1 1 calc R U . . .
H1S2 H 0.9607 0.3252 0.9675 0.208 Uiso 1 1 calc R U . . .
H1S3 H 1.0006 0.2871 0.8936 0.208 Uiso 1 1 calc R U . . .
C2S C 0.7610(16) 0.2922(9) 0.8658(16) 0.233(12) Uani 1 1 d . . . . .
H2S1 H 0.7729 0.3197 0.8227 0.349 Uiso 1 1 calc R U . . .
H2S2 H 0.7263 0.2649 0.8287 0.349 Uiso 1 1 calc R U . . .
H2S3 H 0.7202 0.3043 0.9133 0.349 Uiso 1 1 calc R U . . .
C3S C 0.8538(13) 0.2375(7) 0.9741(12) 0.125(5) Uani 1 1 d . . . . .
H3S H 0.9142 0.2299 1.0135 0.150 Uiso 1 1 calc R U . . .
N1S N 0.8604(8) 0.2730(5) 0.9168(8) 0.097(3) Uani 1 1 d . . . . .
F1 F 0.6456(9) 0.9158(7) 0.4309(11) 0.261(8) Uani 1 1 d . . . . .
F2 F 0.6133(11) 0.9140(5) 0.2648(10) 0.251(7) Uani 1 1 d . . . . .
F3 F 0.7579(10) 0.9146(6) 0.3453(6) 0.255(8) Uani 1 1 d . . . . .
F4 F 0.6872(12) 0.8530(6) 0.2611(12) 0.264(7) Uani 1 1 d . . . . .
F5 F 0.7276(11) 0.8551(5) 0.4288(12) 0.277(9) Uani 1 1 d . . . . .
F6 F 0.5803(11) 0.8490(7) 0.3510(8) 0.278(9) Uani 1 1 d . . . . .
F7 F 0.2845(8) 0.2263(6) 0.1234(9) 0.224(6) Uani 1 1 d . . . . .
F8 F 0.0878(9) 0.1908(6) -0.0055(13) 0.265(8) Uani 1 1 d . . . . .
F9 F 0.2385(10) 0.1657(6) 0.0339(12) 0.272(9) Uani 1 1 d . . . . .
F10 F 0.1488(15) 0.1919(10) 0.1411(11) 0.352(13) Uani 1 1 d . . . . .
F11 F 0.1424(16) 0.2553(7) 0.095(3) 0.42(2) Uani 1 1 d . . . . .
F12 F 0.211(2) 0.2379(12) -0.0117(17) 0.47(2) Uani 1 1 d . . . . .
P1 P 0.6655(3) 0.88362(12) 0.3497(3) 0.0873(11) Uani 1 1 d . . . . .
P2 P 0.1875(3) 0.21044(15) 0.0615(3) 0.1059(13) Uani 1 1 d . . . . .
Cu1 Cu 0.60100(8) 0.15274(4) 0.09606(8) 0.0549(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.417(12) . ?
C1 C2 1.494(14) . ?
C2 O2 1.418(12) . ?
C3 O2 1.361(12) . ?
C3 C8 1.382(14) . ?
C3 C4 1.392(15) . ?
C4 C5 1.376(17) . ?
C5 C6 1.320(18) . ?
C6 C7 1.399(18) . ?
C7 C8 1.392(14) . ?
C8 O3 1.346(12) . ?
C9 O3 1.439(11) . ?
C9 C10 1.468(13) . ?
C10 O4 1.435(11) . ?
C11 O4 1.356(11) . ?
C11 C12 1.386(12) . ?
C11 C16 1.388(13) . ?
C12 C13 1.377(12) . ?
C13 C14 1.391(13) . ?
C14 C15 1.366(13) . ?
C14 C17 1.495(14) . ?
C15 C16 1.362(13) . ?
C17 N1 1.466(12) . ?
C18 C19 1.371(16) . ?
C18 N1 1.495(14) . ?
C19 N2 1.456(14) . ?
C20 N2 1.472(13) . ?
C20 C21 1.476(15) . ?
C21 N3 1.481(12) . ?
C22 C23 1.489(14) . ?
C22 N3 1.495(13) . ?
C23 C24 1.357(14) . ?
C23 C28 1.384(14) . ?
C24 C25 1.380(14) . ?
C25 C26 1.389(14) . ?
C26 O1 1.368(12) . ?
C26 C27 1.386(14) . ?
C27 C28 1.366(14) . ?
C29 N4 1.321(10) . ?
C29 C30 1.397(12) . ?
C30 C31 1.375(12) . ?
C30 C39 1.486(13) . ?
C31 C32 1.373(13) . ?
C32 C33 1.382(12) . ?
C33 N4 1.354(10) . ?
C33 C34 1.472(12) . ?
C34 N5 1.346(11) . ?
C34 C35 1.377(13) . ?
C35 C36 1.361(14) . ?
C36 C37 1.352(13) . ?
C37 C38 1.381(12) . ?
C37 C40 1.485(13) . ?
C38 N5 1.342(11) . ?
N1 Cu1 2.154(8) . ?
N2 Cu1 2.008(7) . ?
N3 Cu1 2.169(8) . ?
N4 Cu1 1.978(7) . ?
N5 Cu1 2.103(7) . ?
O1S C3S 1.226(18) . ?
C1S N1S 1.431(16) . ?
C2S N1S 1.50(2) . ?
C3S N1S 1.231(17) . ?
F1 P1 1.454(11) . ?
F2 P1 1.506(10) . ?
F3 P1 1.481(10) . ?
F4 P1 1.522(14) . ?
F5 P1 1.481(10) . ?
F6 P1 1.452(10) . ?
F7 P2 1.508(10) . ?
F8 P2 1.598(12) . ?
F9 P2 1.429(12) . ?
F10 P2 1.364(13) . ?
F10 F11 1.77(3) . ?
F11 P2 1.420(17) . ?
F12 P2 1.313(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 108.5(9) . . ?
O2 C2 C1 108.9(9) . . ?
O2 C3 C8 116.3(10) . . ?
O2 C3 C4 124.1(13) . . ?
C8 C3 C4 119.6(12) . . ?
C5 C4 C3 119.4(13) . . ?
C6 C5 C4 121.7(14) . . ?
C5 C6 C7 120.4(13) . . ?
C8 C7 C6 119.4(13) . . ?
O3 C8 C3 116.1(9) . . ?
O3 C8 C7 124.5(13) . . ?
C3 C8 C7 119.3(12) . . ?
O3 C9 C10 109.1(8) . . ?
O4 C10 C9 109.5(8) . . ?
O4 C11 C12 116.8(9) . . ?
O4 C11 C16 124.5(9) . . ?
C12 C11 C16 118.7(10) . . ?
C13 C12 C11 119.9(9) . . ?
C12 C13 C14 121.2(9) . . ?
C15 C14 C13 117.5(9) . . ?
C15 C14 C17 121.3(11) . . ?
C13 C14 C17 121.1(11) . . ?
C16 C15 C14 122.4(9) . . ?
C15 C16 C11 120.0(9) . . ?
N1 C17 C14 116.5(8) . . ?
C19 C18 N1 114.2(11) . . ?
C18 C19 N2 112.7(10) . . ?
N2 C20 C21 110.3(8) . . ?
C20 C21 N3 108.3(8) . . ?
C23 C22 N3 112.8(8) . . ?
C24 C23 C28 117.9(10) . . ?
C24 C23 C22 121.9(11) . . ?
C28 C23 C22 120.2(12) . . ?
C23 C24 C25 122.0(10) . . ?
C24 C25 C26 119.7(10) . . ?
O1 C26 C27 116.7(11) . . ?
O1 C26 C25 124.7(11) . . ?
C27 C26 C25 118.5(11) . . ?
C28 C27 C26 120.2(10) . . ?
C27 C28 C23 121.5(10) . . ?
N4 C29 C30 124.1(8) . . ?
C31 C30 C29 116.4(8) . . ?
C31 C30 C39 122.0(9) . . ?
C29 C30 C39 121.6(10) . . ?
C32 C31 C30 120.7(8) . . ?
C31 C32 C33 119.2(9) . . ?
N4 C33 C32 121.1(8) . . ?
N4 C33 C34 114.7(8) . . ?
C32 C33 C34 124.1(9) . . ?
N5 C34 C35 120.0(9) . . ?
N5 C34 C33 116.4(8) . . ?
C35 C34 C33 123.6(10) . . ?
C36 C35 C34 120.2(10) . . ?
C37 C36 C35 121.1(10) . . ?
C36 C37 C38 116.4(9) . . ?
C36 C37 C40 122.7(10) . . ?
C38 C37 C40 120.9(10) . . ?
N5 C38 C37 124.1(8) . . ?
C17 N1 C18 108.3(9) . . ?
C17 N1 Cu1 126.9(6) . . ?
C18 N1 Cu1 103.4(7) . . ?
C19 N2 C20 111.4(9) . . ?
C19 N2 Cu1 108.7(7) . . ?
C20 N2 Cu1 109.0(6) . . ?
C21 N3 C22 110.6(8) . . ?
C21 N3 Cu1 105.2(6) . . ?
C22 N3 Cu1 119.9(6) . . ?
C29 N4 C33 118.5(7) . . ?
C29 N4 Cu1 124.9(6) . . ?
C33 N4 Cu1 116.6(6) . . ?
C38 N5 C34 118.2(8) . . ?
C38 N5 Cu1 130.0(6) . . ?
C34 N5 Cu1 111.8(6) . . ?
C26 O1 C1 118.4(8) . . ?
C3 O2 C2 118.7(9) . . ?
C8 O3 C9 116.8(8) . . ?
C11 O4 C10 118.2(7) . . ?
O1S C3S N1S 132.1(15) . . ?
C3S N1S C1S 130.1(14) . . ?
C3S N1S C2S 114.8(13) . . ?
C1S N1S C2S 113.3(13) . . ?
P2 F10 F11 51.9(12) . . ?
P2 F11 F10 49.1(7) . . ?
F6 P1 F1 97.3(9) . . ?
F6 P1 F5 92.1(8) . . ?
F1 P1 F5 82.2(9) . . ?
F6 P1 F3 174.5(11) . . ?
F1 P1 F3 87.3(8) . . ?
F5 P1 F3 85.4(7) . . ?
F6 P1 F2 93.3(8) . . ?
F1 P1 F2 100.5(10) . . ?
F5 P1 F2 173.6(10) . . ?
F3 P1 F2 88.8(7) . . ?
F6 P1 F4 85.2(8) . . ?
F1 P1 F4 176.4(11) . . ?
F5 P1 F4 100.4(10) . . ?
F3 P1 F4 90.3(8) . . ?
F2 P1 F4 76.7(8) . . ?
F12 P2 F10 166(2) . . ?
F12 P2 F11 87.5(18) . . ?
F10 P2 F11 79.0(16) . . ?
F12 P2 F9 93.9(18) . . ?
F10 P2 F9 99.8(14) . . ?
F11 P2 F9 175.8(12) . . ?
F12 P2 F7 90.5(12) . . ?
F10 P2 F7 91.6(9) . . ?
F11 P2 F7 87.5(10) . . ?
F9 P2 F7 88.5(7) . . ?
F12 P2 F8 89.9(13) . . ?
F10 P2 F8 88.8(10) . . ?
F11 P2 F8 95.7(10) . . ?
F9 P2 F8 88.3(7) . . ?
F7 P2 F8 176.8(8) . . ?
N4 Cu1 N2 178.0(3) . . ?
N4 Cu1 N5 80.4(3) . . ?
N2 Cu1 N5 97.8(3) . . ?
N4 Cu1 N1 98.0(3) . . ?
N2 Cu1 N1 83.7(3) . . ?
N5 Cu1 N1 119.6(3) . . ?
N4 Cu1 N3 96.9(3) . . ?
N2 Cu1 N3 83.2(3) . . ?
N5 Cu1 N3 119.5(3) . . ?
N1 Cu1 N3 120.6(3) . . ?

_refine_diff_density_max         0.854
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.078

_shelxl_version_number           2014-3


# start Validation Reply Form

_vrf_REFNR01_PRT4                
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: Caused by weakly diffracting thin crystal resulting in very 
few spots at larger angles.
;
_vrf_THETM01_PRT4                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Caused by weakly diffracting thin crystal resulting in very 
few spots at larger angles.
;
_vrf_PLAT018_PRT4                
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. _full           ! Check
RESPONSE: Caused by weakly diffracting thin crystal resulting in very 
few spots at larger angles.
;
_vrf_PLAT088_PRT4                
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.06 Note  
RESPONSE: Caused by weakly diffracting thin crystal resulting in very 
few spots at larger angles.
;
_vrf_PLAT341_PRT4                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0163 Ang.  
RESPONSE: We tried our best to collect the diffraction data and refine 
the structure. Still, the weak diffractions and a large number of nonmetalllic 
atoms result in Low Bond Precision on C-C Bonds.
;
# end Validation Reply Form

#===END
