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

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

data_d-29
_database_code_depnum_ccdc_archive 'CCDC 984536'
_audit_update_record             
;
2014-01-31 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H16 N6 O2'
_chemical_formula_sum            'C20 H16 N6 O2'
_chemical_melting_point          ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         372.39

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_int_tables_number      60
_chemical_absolute_configuration ?

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

_cell_length_a                   18.537(2)
_cell_length_b                   10.3318(16)
_cell_length_c                   9.9527(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1906.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.9466
_cell_measurement_theta_max      29.0641
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   '(North et al., 1968)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5521
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_theta_max         29.13
_reflns_number_total             2571
_reflns_number_gt                1125
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0286P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2571
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.55742(8) 0.97167(16) 0.13738(12) 0.0391(5) Uani 1 1 d . . .
N3 N 0.57945(10) 0.95526(19) -0.08617(17) 0.0339(5) Uani 1 1 d . . .
H3A H 0.5614 0.9584 -0.1657 0.041 Uiso 1 1 calc R . .
N2 N 0.65185(10) 0.9244(2) -0.06893(17) 0.0384(5) Uani 1 1 d . . .
C10 C 0.53821(11) 0.9797(2) 0.0188(2) 0.0283(5) Uani 1 1 d . . .
N1 N 0.85359(13) 0.7358(2) -0.2521(2) 0.0596(7) Uani 1 1 d . . .
H1A H 0.8810 0.6887 -0.3017 0.071 Uiso 1 1 calc R . .
C9 C 0.68144(14) 0.8756(3) -0.1741(2) 0.0469(7) Uani 1 1 d . . .
H9 H 0.6533 0.8633 -0.2504 0.056 Uiso 1 1 calc R . .
C2 C 0.75565(15) 0.8397(3) -0.1785(2) 0.0449(7) Uani 1 1 d . . .
C3 C 0.81371(14) 0.8649(3) -0.0872(3) 0.0436(7) Uani 1 1 d . . .
C8 C 0.87450(15) 0.7970(3) -0.1356(3) 0.0492(7) Uani 1 1 d . . .
C1 C 0.78359(16) 0.7613(3) -0.2765(3) 0.0600(9) Uani 1 1 d . . .
H1 H 0.7578 0.7299 -0.3497 0.072 Uiso 1 1 calc R . .
C4 C 0.82219(16) 0.9396(3) 0.0279(3) 0.0652(9) Uani 1 1 d . . .
H4 H 0.7839 0.9885 0.0607 0.078 Uiso 1 1 calc R . .
C7 C 0.94090(16) 0.8006(3) -0.0706(3) 0.0675(9) Uani 1 1 d . . .
H7 H 0.9804 0.7558 -0.1044 0.081 Uiso 1 1 calc R . .
C6 C 0.94623(18) 0.8715(4) 0.0437(4) 0.0839(11) Uani 1 1 d . . .
H6 H 0.9899 0.8738 0.0896 0.101 Uiso 1 1 calc R . .
C5 C 0.88795(19) 0.9404(4) 0.0933(3) 0.0883(11) Uani 1 1 d . . .
H5 H 0.8932 0.9881 0.1719 0.106 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10 1.236(2) . ?
N3 C10 1.319(2) . ?
N3 N2 1.390(2) . ?
N3 H3A 0.8600 . ?
N2 C9 1.285(3) . ?
C10 C10 1.524(4) 5_675 ?
N1 C1 1.346(3) . ?
N1 C8 1.376(3) . ?
N1 H1A 0.8600 . ?
C9 C2 1.425(3) . ?
C9 H9 0.9300 . ?
C2 C1 1.369(3) . ?
C2 C3 1.433(3) . ?
C3 C4 1.390(3) . ?
C3 C8 1.412(3) . ?
C8 C7 1.391(4) . ?
C1 H1 0.9300 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
C7 C6 1.356(4) . ?
C7 H7 0.9300 . ?
C6 C5 1.385(4) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 N3 N2 120.38(17) . . ?
C10 N3 H3A 119.8 . . ?
N2 N3 H3A 119.8 . . ?
C9 N2 N3 113.67(19) . . ?
O1 C10 N3 125.21(19) . . ?
O1 C10 C10 121.4(2) . 5_675 ?
N3 C10 C10 113.4(2) . 5_675 ?
C1 N1 C8 109.5(2) . . ?
C1 N1 H1A 125.3 . . ?
C8 N1 H1A 125.3 . . ?
N2 C9 C2 122.6(2) . . ?
N2 C9 H9 118.7 . . ?
C2 C9 H9 118.7 . . ?
C1 C2 C9 122.8(3) . . ?
C1 C2 C3 106.0(2) . . ?
C9 C2 C3 131.2(2) . . ?
C4 C3 C8 117.8(3) . . ?
C4 C3 C2 135.1(2) . . ?
C8 C3 C2 107.0(2) . . ?
N1 C8 C7 130.8(3) . . ?
N1 C8 C3 106.9(3) . . ?
C7 C8 C3 122.3(3) . . ?
N1 C1 C2 110.6(3) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C7 C8 118.0(3) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N3 N2 C9 165.5(2) . . . . ?
N2 N3 C10 O1 -3.8(4) . . . . ?
N2 N3 C10 C10 176.2(2) . . . 5_675 ?
N3 N2 C9 C2 178.8(2) . . . . ?
N2 C9 C2 C1 164.3(3) . . . . ?
N2 C9 C2 C3 -11.0(5) . . . . ?
C1 C2 C3 C4 177.1(3) . . . . ?
C9 C2 C3 C4 -7.0(5) . . . . ?
C1 C2 C3 C8 -0.9(3) . . . . ?
C9 C2 C3 C8 175.1(3) . . . . ?
C1 N1 C8 C7 -179.4(3) . . . . ?
C1 N1 C8 C3 -0.7(3) . . . . ?
C4 C3 C8 N1 -177.4(2) . . . . ?
C2 C3 C8 N1 1.0(3) . . . . ?
C4 C3 C8 C7 1.4(4) . . . . ?
C2 C3 C8 C7 179.8(3) . . . . ?
C8 N1 C1 C2 0.2(3) . . . . ?
C9 C2 C1 N1 -176.0(2) . . . . ?
C3 C2 C1 N1 0.4(3) . . . . ?
C8 C3 C4 C5 -2.7(4) . . . . ?
C2 C3 C4 C5 179.5(3) . . . . ?
N1 C8 C7 C6 179.0(3) . . . . ?
C3 C8 C7 C6 0.5(4) . . . . ?
C8 C7 C6 C5 -1.2(5) . . . . ?
C3 C4 C5 C6 2.1(5) . . . . ?
C7 C6 C5 C4 -0.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.864
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_d-14
_database_code_depnum_ccdc_archive 'CCDC 984537'
_audit_update_record             
;
2014-01-31 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C94 H82 Cl0 Cu2 N8 O10 P4'
_chemical_formula_sum            'C94 H82 Cl0 Cu2 N8 O10 P4'
_chemical_melting_point          ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1734.64

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

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

_cell_length_a                   12.5570(14)
_cell_length_b                   21.963(2)
_cell_length_c                   16.5060(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.072(10)
_cell_angle_gamma                90.00
_cell_volume                     4434.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4243
_cell_measurement_theta_min      3.1341
_cell_measurement_theta_max      29.1559
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23291
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         29.22
_reflns_number_total             12051
_reflns_number_gt                6332
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0570P)²+1.0070P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12051
_refine_ls_number_parameters     538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.1544(3) 0.92659(15) 0.84435(18) 0.0905(9) Uani 1 1 d . . .
N1 N 0.5397(2) 0.19498(12) 0.81230(17) 0.0557(7) Uani 1 1 d . . .
H1A H 0.5095 0.2076 0.7631 0.067 Uiso 1 1 calc R . .
N3 N 0.88744(19) 0.04920(11) 0.99238(16) 0.0439(6) Uani 1 1 d . . .
O1 O 0.95017(15) -0.00006(9) 0.89184(12) 0.0447(5) Uani 1 1 d . . .
C35 C 1.0269(2) 0.09324(14) 0.70272(18) 0.0451(7) Uani 1 1 d . . .
C23 C 0.7479(2) -0.04908(13) 0.66985(19) 0.0452(7) Uani 1 1 d . . .
N2 N 0.80880(18) 0.07962(11) 0.93259(14) 0.0436(6) Uani 1 1 d . . .
C17 C 0.6806(2) 0.07302(14) 0.62142(19) 0.0483(8) Uani 1 1 d . . .
C3 C 0.5748(2) 0.17922(13) 0.95050(19) 0.0430(7) Uani 1 1 d . . .
C41 C 1.0919(3) 0.12114(14) 0.8793(2) 0.0533(8) Uani 1 1 d . . .
C25 C 0.7151(3) -0.12971(18) 0.5687(3) 0.0771(11) Uani 1 1 d . . .
H25 H 0.6723 -0.1464 0.5205 0.092 Uiso 1 1 calc R . .
C29 C 0.9600(4) 0.20473(16) 0.7703(2) 0.0651(10) Uani 1 1 d . . .
C22 C 0.7487(3) 0.07234(16) 0.5668(2) 0.0627(9) Uani 1 1 d . . .
H22 H 0.8047 0.0437 0.5736 0.075 Uiso 1 1 calc R . .
C9 C 0.7401(2) 0.11099(14) 0.96337(18) 0.0455(7) Uani 1 1 d . . .
H9 H 0.7469 0.1096 1.0206 0.055 Uiso 1 1 calc R . .
N4 N 0.1354(3) 0.8726(2) 0.8269(2) 0.0829(10) Uani 1 1 d . . .
C8 C 0.5045(2) 0.20818(13) 0.8841(2) 0.0484(8) Uani 1 1 d . . .
C2 C 0.6547(2) 0.14753(13) 0.91557(18) 0.0433(7) Uani 1 1 d . . .
C7 C 0.4173(3) 0.24363(16) 0.8948(3) 0.0700(10) Uani 1 1 d . . .
H7 H 0.3718 0.2632 0.8501 0.084 Uiso 1 1 calc R . .
C40 C 1.0500(3) 0.03177(16) 0.7027(2) 0.0616(9) Uani 1 1 d . . .
H40 H 1.0430 0.0077 0.7475 0.074 Uiso 1 1 calc R . .
C10 C 0.9554(2) 0.01244(13) 0.96516(17) 0.0378(6) Uani 1 1 d . . .
C24 C 0.6865(3) -0.07462(17) 0.5977(2) 0.0683(10) Uani 1 1 d . . .
H24 H 0.6249 -0.0543 0.5682 0.082 Uiso 1 1 calc R . .
C36 C 1.0353(3) 0.12805(18) 0.6351(2) 0.0662(10) Uani 1 1 d . . .
H36 H 1.0194 0.1694 0.6343 0.079 Uiso 1 1 calc R . .
C11 C 0.5775(2) 0.00651(15) 0.7357(2) 0.0527(8) Uani 1 1 d . . .
C12 C 0.5741(3) -0.00157(17) 0.8174(2) 0.0675(10) Uani 1 1 d . . .
H12 H 0.6377 0.0030 0.8586 0.081 Uiso 1 1 calc R . .
C4 C 0.5565(3) 0.18536(15) 1.0303(2) 0.0581(9) Uani 1 1 d . . .
H4 H 0.6022 0.1665 1.0756 0.070 Uiso 1 1 calc R . .
O3 O 0.0869(3) 0.84273(18) 0.8717(2) 0.1186(12) Uani 1 1 d . . .
C1 C 0.6295(2) 0.15891(14) 0.8324(2) 0.0520(8) Uani 1 1 d . . .
H1 H 0.6683 0.1441 0.7947 0.062 Uiso 1 1 calc R . .
C26 C 0.8058(3) -0.15973(17) 0.6105(3) 0.0744(11) Uani 1 1 d . . .
H26 H 0.8255 -0.1967 0.5905 0.089 Uiso 1 1 calc R . .
C27 C 0.8682(3) -0.13530(17) 0.6821(3) 0.0740(11) Uani 1 1 d . . .
H27 H 0.9304 -0.1557 0.7106 0.089 Uiso 1 1 calc R . .
C28 C 0.8390(3) -0.08031(15) 0.7123(2) 0.0595(9) Uani 1 1 d . . .
H28 H 0.8811 -0.0643 0.7614 0.071 Uiso 1 1 calc R . .
C21 C 0.7352(4) 0.1135(2) 0.5021(3) 0.0841(12) Uani 1 1 d . . .
H21 H 0.7816 0.1126 0.4655 0.101 Uiso 1 1 calc R . .
C42 C 1.0740(3) 0.14182(17) 0.9544(2) 0.0718(11) Uani 1 1 d . . .
H42 H 1.0064 0.1583 0.9564 0.086 Uiso 1 1 calc R . .
C18 C 0.5984(3) 0.11701(17) 0.6114(2) 0.0683(10) Uani 1 1 d . . .
H18 H 0.5520 0.1184 0.6479 0.082 Uiso 1 1 calc R . .
C16 C 0.4813(3) -0.0012(2) 0.6750(3) 0.0819(12) Uani 1 1 d . . .
H16 H 0.4820 0.0032 0.6191 0.098 Uiso 1 1 calc R . .
C38 C 1.0921(3) 0.0410(3) 0.5701(3) 0.0971(16) Uani 1 1 d . . .
H38 H 1.1153 0.0235 0.5257 0.116 Uiso 1 1 calc R . .
C20 C 0.6527(4) 0.1556(2) 0.4921(3) 0.0860(14) Uani 1 1 d . . .
H20 H 0.6420 0.1826 0.4475 0.103 Uiso 1 1 calc R . .
C39 C 1.0833(3) 0.0060(2) 0.6364(3) 0.0864(13) Uani 1 1 d . . .
H39 H 1.0999 -0.0353 0.6370 0.104 Uiso 1 1 calc R . .
C19 C 0.5862(3) 0.1585(2) 0.5469(3) 0.0822(12) Uani 1 1 d . . .
H19 H 0.5326 0.1884 0.5408 0.099 Uiso 1 1 calc R . .
C5 C 0.4697(3) 0.21975(18) 1.0403(3) 0.0782(12) Uani 1 1 d . . .
H5 H 0.4562 0.2240 1.0931 0.094 Uiso 1 1 calc R . .
O5 O 0.1605(3) 0.85042(19) 0.7660(2) 0.1417(15) Uani 1 1 d . . .
C6 C 0.4010(3) 0.24857(19) 0.9732(3) 0.0858(13) Uani 1 1 d . . .
H6 H 0.3427 0.2717 0.9822 0.103 Uiso 1 1 calc R . .
C37 C 1.0672(4) 0.1016(3) 0.5682(3) 0.0929(14) Uani 1 1 d . . .
H37 H 1.0717 0.1250 0.5221 0.112 Uiso 1 1 calc R . .
C14 C 0.3836(4) -0.0229(2) 0.7792(4) 0.1086(18) Uani 1 1 d . . .
H14 H 0.3183 -0.0325 0.7938 0.130 Uiso 1 1 calc R . .
C46 C 1.1920(3) 0.09755(19) 0.8768(3) 0.0798(12) Uani 1 1 d . . .
H46 H 1.2053 0.0837 0.8268 0.096 Uiso 1 1 calc R . .
C44 C 1.2539(5) 0.1148(2) 1.0231(3) 0.1094(19) Uani 1 1 d . . .
H44 H 1.3085 0.1126 1.0716 0.131 Uiso 1 1 calc R . .
C13 C 0.4765(4) -0.0166(2) 0.8396(3) 0.0955(14) Uani 1 1 d . . .
H13 H 0.4751 -0.0221 0.8951 0.115 Uiso 1 1 calc R . .
C43 C 1.1546(4) 0.1383(2) 1.0259(3) 0.0944(15) Uani 1 1 d . . .
H43 H 1.1414 0.1519 1.0761 0.113 Uiso 1 1 calc R . .
C45 C 1.2746(4) 0.0943(2) 0.9499(4) 0.1140(19) Uani 1 1 d . . .
H45 H 1.3428 0.0783 0.9486 0.137 Uiso 1 1 calc R . .
C15 C 0.3854(3) -0.0155(2) 0.6976(4) 0.1092(18) Uani 1 1 d . . .
H15 H 0.3213 -0.0202 0.6569 0.131 Uiso 1 1 calc R . .
C32 C 0.9287(12) 0.3276(3) 0.7443(5) 0.197(6) Uani 1 1 d . . .
H32 H 0.9182 0.3693 0.7363 0.236 Uiso 1 1 calc R . .
C34 C 1.0479(5) 0.24394(19) 0.7851(3) 0.124(2) Uani 1 1 d . . .
H34 H 1.1179 0.2285 0.8050 0.149 Uiso 1 1 calc R . .
C33 C 1.0341(9) 0.3056(3) 0.7711(3) 0.191(5) Uani 1 1 d . . .
H33 H 1.0939 0.3317 0.7795 0.229 Uiso 1 1 calc R . .
C30 C 0.8568(5) 0.2274(2) 0.7411(3) 0.124(2) Uani 1 1 d . . .
H30 H 0.7970 0.2013 0.7288 0.148 Uiso 1 1 calc R . .
C31 C 0.8422(9) 0.2912(4) 0.7297(6) 0.202(6) Uani 1 1 d . . .
H31 H 0.7724 0.3074 0.7121 0.242 Uiso 1 1 calc R . .
O2 O 0.4081(3) 0.21891(16) 0.6553(2) 0.1021(10) Uani 1 1 d . . .
H2A H 0.4061 0.2562 0.6526 0.153 Uiso 1 1 calc R . .
C47 C 0.3025(5) 0.1963(3) 0.6548(4) 0.150(3) Uani 1 1 d . . .
H47A H 0.2778 0.2129 0.7011 0.225 Uiso 1 1 calc R . .
H47B H 0.3051 0.1527 0.6591 0.225 Uiso 1 1 calc R . .
H47C H 0.2529 0.2079 0.6039 0.225 Uiso 1 1 calc R . .
H3A H 0.892(3) 0.0577(14) 1.050(2) 0.060(10) Uiso 1 1 d . . .
Cu1 Cu 0.83641(3) 0.064247(16) 0.81492(2) 0.04241(12) Uani 1 1 d . . .
P1 P 0.71019(6) 0.02290(4) 0.71226(5) 0.0435(2) Uani 1 1 d . . .
P2 P 0.97580(6) 0.12316(4) 0.78993(5) 0.0431(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
O4 N4 1.230(4) . ?
N1 C1 1.357(4) . ?
N1 C8 1.386(4) . ?
N1 H1A 0.8600 . ?
N3 C10 1.325(4) . ?
N3 N2 1.398(3) . ?
N3 H3A 0.96(3) . ?
O1 C10 1.228(3) . ?
O1 Cu1 2.1971(18) . ?
C35 C36 1.377(5) . ?
C35 C40 1.381(5) . ?
C35 P2 1.826(3) . ?
C23 C28 1.382(4) . ?
C23 C24 1.383(4) . ?
C23 P1 1.834(3) . ?
N2 C9 1.294(3) . ?
N2 Cu1 2.076(2) . ?
C17 C22 1.377(5) . ?
C17 C18 1.396(4) . ?
C17 P1 1.829(3) . ?
C3 C4 1.394(4) . ?
C3 C8 1.395(4) . ?
C3 C2 1.444(4) . ?
C41 C46 1.368(5) . ?
C41 C42 1.387(5) . ?
C41 P2 1.825(3) . ?
C25 C26 1.361(5) . ?
C25 C24 1.378(5) . ?
C25 H25 0.9300 . ?
C29 C30 1.371(6) . ?
C29 C34 1.377(6) . ?
C29 P2 1.823(3) . ?
C22 C21 1.380(5) . ?
C22 H22 0.9300 . ?
C9 C2 1.426(4) . ?
C9 H9 0.9300 . ?
N4 O5 1.221(4) . ?
N4 O3 1.247(5) . ?
C8 C7 1.387(4) . ?
C2 C1 1.361(4) . ?
C7 C6 1.360(6) . ?
C7 H7 0.9300 . ?
C40 C39 1.378(5) . ?
C40 H40 0.9300 . ?
C10 C10 1.514(5) 3_757 ?
C24 H24 0.9300 . ?
C36 C37 1.385(5) . ?
C36 H36 0.9300 . ?
C11 C12 1.370(5) . ?
C11 C16 1.394(4) . ?
C11 P1 1.830(3) . ?
C12 C13 1.395(5) . ?
C12 H12 0.9300 . ?
C4 C5 1.366(5) . ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?
C26 C27 1.371(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C21 C20 1.371(6) . ?
C21 H21 0.9300 . ?
C42 C43 1.372(5) . ?
C42 H42 0.9300 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9300 . ?
C16 C15 1.375(6) . ?
C16 H16 0.9300 . ?
C38 C39 1.363(7) . ?
C38 C37 1.365(7) . ?
C38 H38 0.9300 . ?
C20 C19 1.364(6) . ?
C20 H20 0.9300 . ?
C39 H39 0.9300 . ?
C19 H19 0.9300 . ?
C5 C6 1.392(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C37 H37 0.9300 . ?
C14 C13 1.359(7) . ?
C14 C15 1.361(7) . ?
C14 H14 0.9300 . ?
C46 C45 1.404(6) . ?
C46 H46 0.9300 . ?
C44 C43 1.359(7) . ?
C44 C45 1.368(7) . ?
C44 H44 0.9300 . ?
C13 H13 0.9300 . ?
C43 H43 0.9300 . ?
C45 H45 0.9300 . ?
C15 H15 0.9300 . ?
C32 C31 1.326(14) . ?
C32 C33 1.384(13) . ?
C32 H32 0.9300 . ?
C34 C33 1.379(7) . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
C30 C31 1.421(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
O2 C47 1.415(6) . ?
O2 H2A 0.8200 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
Cu1 P1 2.2345(9) . ?
Cu1 P2 2.2880(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C8 108.7(3) . . ?
C1 N1 H1A 125.6 . . ?
C8 N1 H1A 125.6 . . ?
C10 N3 N2 117.3(2) . . ?
C10 N3 H3A 123.6(19) . . ?
N2 N3 H3A 119.0(19) . . ?
C10 O1 Cu1 107.97(17) . . ?
C36 C35 C40 119.2(3) . . ?
C36 C35 P2 123.0(3) . . ?
C40 C35 P2 117.6(3) . . ?
C28 C23 C24 118.1(3) . . ?
C28 C23 P1 119.4(2) . . ?
C24 C23 P1 122.5(2) . . ?
C9 N2 N3 113.9(2) . . ?
C9 N2 Cu1 136.12(19) . . ?
N3 N2 Cu1 109.99(17) . . ?
C22 C17 C18 118.8(3) . . ?
C22 C17 P1 119.3(2) . . ?
C18 C17 P1 121.5(3) . . ?
C4 C3 C8 119.2(3) . . ?
C4 C3 C2 134.6(3) . . ?
C8 C3 C2 106.2(3) . . ?
C46 C41 C42 119.1(3) . . ?
C46 C41 P2 123.8(3) . . ?
C42 C41 P2 116.9(3) . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C30 C29 C34 119.4(4) . . ?
C30 C29 P2 118.4(4) . . ?
C34 C29 P2 122.2(3) . . ?
C17 C22 C21 120.9(4) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
N2 C9 C2 124.5(3) . . ?
N2 C9 H9 117.7 . . ?
C2 C9 H9 117.7 . . ?
O5 N4 O4 120.4(5) . . ?
O5 N4 O3 122.0(5) . . ?
O4 N4 O3 117.6(4) . . ?
N1 C8 C7 129.8(3) . . ?
N1 C8 C3 108.0(3) . . ?
C7 C8 C3 122.2(3) . . ?
C1 C2 C9 129.5(3) . . ?
C1 C2 C3 106.9(2) . . ?
C9 C2 C3 123.6(3) . . ?
C6 C7 C8 117.3(4) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C39 C40 C35 120.2(4) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
O1 C10 N3 125.1(2) . . ?
O1 C10 C10 122.2(3) . 3_757 ?
N3 C10 C10 112.6(3) . 3_757 ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C12 C11 C16 118.5(3) . . ?
C12 C11 P1 117.8(2) . . ?
C16 C11 P1 123.6(3) . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C1 C2 110.1(3) . . ?
N1 C1 H1 124.9 . . ?
C2 C1 H1 124.9 . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.4(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C20 C21 C22 119.5(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C43 C42 C41 120.9(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C15 C16 C11 120.1(4) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C38 C39 C40 120.1(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C38 C37 C36 119.8(4) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C41 C46 C45 119.9(4) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C43 C44 C45 120.9(4) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C44 C43 C42 119.8(5) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C44 C45 C46 119.4(5) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C31 C32 C33 122.2(7) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C29 C34 C33 121.3(7) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C33 C32 118.1(8) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C29 C30 C31 119.2(7) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 119.7(9) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C47 O2 H2A 109.5 . . ?
O2 C47 H47A 109.5 . . ?
O2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N2 Cu1 O1 77.77(8) . . ?
N2 Cu1 P1 122.38(7) . . ?
O1 Cu1 P1 115.72(6) . . ?
N2 Cu1 P2 111.90(7) . . ?
O1 Cu1 P2 92.51(6) . . ?
P1 Cu1 P2 122.24(3) . . ?
C17 P1 C11 105.42(15) . . ?
C17 P1 C23 103.19(14) . . ?
C11 P1 C23 103.72(14) . . ?
C17 P1 Cu1 110.79(10) . . ?
C11 P1 Cu1 116.30(11) . . ?
C23 P1 Cu1 116.09(10) . . ?
C29 P2 C41 101.68(16) . . ?
C29 P2 C35 104.87(15) . . ?
C41 P2 C35 105.61(15) . . ?
C29 P2 Cu1 122.08(14) . . ?
C41 P2 Cu1 110.17(11) . . ?
C35 P2 Cu1 110.98(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N3 N2 C9 175.0(3) . . . . ?
C10 N3 N2 Cu1 -6.7(3) . . . . ?
C18 C17 C22 C21 -1.3(5) . . . . ?
P1 C17 C22 C21 -173.8(3) . . . . ?
N3 N2 C9 C2 177.8(3) . . . . ?
Cu1 N2 C9 C2 0.2(5) . . . . ?
C1 N1 C8 C7 179.2(3) . . . . ?
C1 N1 C8 C3 -0.1(4) . . . . ?
C4 C3 C8 N1 -179.8(3) . . . . ?
C2 C3 C8 N1 -0.1(3) . . . . ?
C4 C3 C8 C7 0.7(5) . . . . ?
C2 C3 C8 C7 -179.5(3) . . . . ?
N2 C9 C2 C1 -2.4(5) . . . . ?
N2 C9 C2 C3 176.1(3) . . . . ?
C4 C3 C2 C1 179.9(3) . . . . ?
C8 C3 C2 C1 0.2(3) . . . . ?
C4 C3 C2 C9 1.2(6) . . . . ?
C8 C3 C2 C9 -178.5(3) . . . . ?
N1 C8 C7 C6 179.6(4) . . . . ?
C3 C8 C7 C6 -1.1(5) . . . . ?
C36 C35 C40 C39 1.4(5) . . . . ?
P2 C35 C40 C39 176.6(3) . . . . ?
Cu1 O1 C10 N3 13.1(4) . . . . ?
Cu1 O1 C10 C10 -165.5(3) . . . 3_757 ?
N2 N3 C10 O1 -5.1(4) . . . . ?
N2 N3 C10 C10 173.6(3) . . . 3_757 ?
C26 C25 C24 C23 -0.9(6) . . . . ?
C28 C23 C24 C25 0.1(6) . . . . ?
P1 C23 C24 C25 -178.0(3) . . . . ?
C40 C35 C36 C37 -0.4(5) . . . . ?
P2 C35 C36 C37 -175.3(3) . . . . ?
C16 C11 C12 C13 -0.7(6) . . . . ?
P1 C11 C12 C13 -177.5(3) . . . . ?
C8 C3 C4 C5 0.0(5) . . . . ?
C2 C3 C4 C5 -179.6(3) . . . . ?
C8 N1 C1 C2 0.3(4) . . . . ?
C9 C2 C1 N1 178.3(3) . . . . ?
C3 C2 C1 N1 -0.3(4) . . . . ?
C24 C25 C26 C27 0.7(7) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C24 C23 C28 C27 0.9(5) . . . . ?
P1 C23 C28 C27 179.0(3) . . . . ?
C26 C27 C28 C23 -1.0(6) . . . . ?
C17 C22 C21 C20 0.0(6) . . . . ?
C46 C41 C42 C43 -0.7(5) . . . . ?
P2 C41 C42 C43 175.7(3) . . . . ?
C22 C17 C18 C19 0.6(5) . . . . ?
P1 C17 C18 C19 172.9(3) . . . . ?
C12 C11 C16 C15 1.2(6) . . . . ?
P1 C11 C16 C15 177.8(4) . . . . ?
C22 C21 C20 C19 2.0(6) . . . . ?
C37 C38 C39 C40 -0.5(7) . . . . ?
C35 C40 C39 C38 -1.0(6) . . . . ?
C21 C20 C19 C18 -2.7(7) . . . . ?
C17 C18 C19 C20 1.4(6) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C8 C7 C6 C5 0.7(6) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C39 C38 C37 C36 1.5(7) . . . . ?
C35 C36 C37 C38 -1.1(6) . . . . ?
C42 C41 C46 C45 0.3(6) . . . . ?
P2 C41 C46 C45 -175.9(3) . . . . ?
C15 C14 C13 C12 0.7(8) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C45 C44 C43 C42 -0.3(8) . . . . ?
C41 C42 C43 C44 0.7(6) . . . . ?
C43 C44 C45 C46 -0.1(8) . . . . ?
C41 C46 C45 C44 0.1(7) . . . . ?
C13 C14 C15 C16 -0.2(9) . . . . ?
C11 C16 C15 C14 -0.8(8) . . . . ?
C30 C29 C34 C33 0.0(7) . . . . ?
P2 C29 C34 C33 -178.9(4) . . . . ?
C29 C34 C33 C32 2.2(9) . . . . ?
C31 C32 C33 C34 -1.9(12) . . . . ?
C34 C29 C30 C31 -2.3(7) . . . . ?
P2 C29 C30 C31 176.6(4) . . . . ?
C33 C32 C31 C30 -0.4(13) . . . . ?
C29 C30 C31 C32 2.6(10) . . . . ?
C9 N2 Cu1 O1 -172.8(3) . . . . ?
N3 N2 Cu1 O1 9.49(18) . . . . ?
C9 N2 Cu1 P1 -59.9(3) . . . . ?
N3 N2 Cu1 P1 122.34(17) . . . . ?
C9 N2 Cu1 P2 99.5(3) . . . . ?
N3 N2 Cu1 P2 -78.29(19) . . . . ?
C10 O1 Cu1 N2 -11.87(19) . . . . ?
C10 O1 Cu1 P1 -132.13(17) . . . . ?
C10 O1 Cu1 P2 100.00(18) . . . . ?
C22 C17 P1 C11 -151.3(3) . . . . ?
C18 C17 P1 C11 36.5(3) . . . . ?
C22 C17 P1 C23 -42.8(3) . . . . ?
C18 C17 P1 C23 145.0(3) . . . . ?
C22 C17 P1 Cu1 82.1(3) . . . . ?
C18 C17 P1 Cu1 -90.2(3) . . . . ?
C12 C11 P1 C17 -146.9(3) . . . . ?
C16 C11 P1 C17 36.5(3) . . . . ?
C12 C11 P1 C23 104.9(3) . . . . ?
C16 C11 P1 C23 -71.6(3) . . . . ?
C12 C11 P1 Cu1 -23.8(3) . . . . ?
C16 C11 P1 Cu1 159.6(3) . . . . ?
C28 C23 P1 C17 134.4(3) . . . . ?
C24 C23 P1 C17 -47.5(3) . . . . ?
C28 C23 P1 C11 -115.8(3) . . . . ?
C24 C23 P1 C11 62.3(3) . . . . ?
C28 C23 P1 Cu1 13.1(3) . . . . ?
C24 C23 P1 Cu1 -168.9(3) . . . . ?
N2 Cu1 P1 C17 123.24(14) . . . . ?
O1 Cu1 P1 C17 -145.20(13) . . . . ?
P2 Cu1 P1 C17 -34.02(12) . . . . ?
N2 Cu1 P1 C11 2.92(14) . . . . ?
O1 Cu1 P1 C11 94.48(13) . . . . ?
P2 Cu1 P1 C11 -154.34(12) . . . . ?
N2 Cu1 P1 C23 -119.53(14) . . . . ?
O1 Cu1 P1 C23 -27.97(13) . . . . ?
P2 Cu1 P1 C23 83.21(12) . . . . ?
C30 C29 P2 C41 -146.3(3) . . . . ?
C34 C29 P2 C41 32.6(4) . . . . ?
C30 C29 P2 C35 103.9(3) . . . . ?
C34 C29 P2 C35 -77.2(4) . . . . ?
C30 C29 P2 Cu1 -23.2(4) . . . . ?
C34 C29 P2 Cu1 155.7(3) . . . . ?
C46 C41 P2 C29 -113.0(3) . . . . ?
C42 C41 P2 C29 70.8(3) . . . . ?
C46 C41 P2 C35 -3.7(4) . . . . ?
C42 C41 P2 C35 -179.9(3) . . . . ?
C46 C41 P2 Cu1 116.2(3) . . . . ?
C42 C41 P2 Cu1 -60.0(3) . . . . ?
C36 C35 P2 C29 -7.0(3) . . . . ?
C40 C35 P2 C29 178.0(3) . . . . ?
C36 C35 P2 C41 -114.0(3) . . . . ?
C40 C35 P2 C41 71.0(3) . . . . ?
C36 C35 P2 Cu1 126.6(3) . . . . ?
C40 C35 P2 Cu1 -48.4(3) . . . . ?
N2 Cu1 P2 C29 -73.31(15) . . . . ?
O1 Cu1 P2 C29 -151.14(14) . . . . ?
P1 Cu1 P2 C29 86.09(14) . . . . ?
N2 Cu1 P2 C41 45.68(14) . . . . ?
O1 Cu1 P2 C41 -32.15(13) . . . . ?
P1 Cu1 P2 C41 -154.91(12) . . . . ?
N2 Cu1 P2 C35 162.30(12) . . . . ?
O1 Cu1 P2 C35 84.47(12) . . . . ?
P1 Cu1 P2 C35 -38.30(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.853
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.055

