# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

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

data_ss3
_database_code_depnum_ccdc_archive 'CCDC 868977'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H28 Cl2 N4 O8 Zn'
_chemical_formula_weight         492.65

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.1131(3)
_cell_length_b                   12.3658(8)
_cell_length_c                   12.6629(8)
_cell_angle_alpha                111.010(6)
_cell_angle_beta                 95.419(4)
_cell_angle_gamma                94.912(4)
_cell_volume                     1026.53(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5528
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      27.8

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6614
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION X CALIBUR'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean 15.998
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9666
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3615
_reflns_number_gt                1977
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0784P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3615
_refine_ls_number_parameters     354
_refine_ls_number_restraints     461
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_restrained_S_all      0.938
_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
N1 N 0.196(3) -0.1412(12) -0.260(2) 0.054(4) Uani 0.700(15) 1 d PDU A 1
H1D H 0.2734 -0.1666 -0.3132 0.065 Uiso 0.700(15) 1 calc PR A 1
H1C H 0.2584 -0.1347 -0.1921 0.065 Uiso 0.700(15) 1 calc PR A 1
N2 N -0.1459(19) -0.066(2) -0.3068(18) 0.055(3) Uani 0.700(15) 1 d PDU A 1
H2D H -0.2196 -0.0406 -0.2511 0.066 Uiso 0.700(15) 1 calc PR A 1
H2C H -0.1952 -0.0521 -0.3679 0.066 Uiso 0.700(15) 1 calc PR A 1
C1 C 0.0421(17) -0.2161(12) -0.2849(14) 0.079(4) Uani 0.700(15) 1 d PDU A 1
H1 H 0.0080 -0.1934 -0.2074 0.095 Uiso 0.700(15) 1 calc PR A 1
C2 C 0.0731(18) -0.3380(9) -0.2998(14) 0.085(4) Uani 0.700(15) 1 d PDU A 1
H2A H 0.1539 -0.3652 -0.3591 0.102 Uiso 0.700(15) 1 calc PR A 1
H2B H 0.1421 -0.3368 -0.2294 0.102 Uiso 0.700(15) 1 calc PR A 1
C3 C -0.1010(17) -0.4243(11) -0.3298(16) 0.114(5) Uani 0.700(15) 1 d PDU A 1
H3A H -0.0715 -0.4973 -0.3835 0.137 Uiso 0.700(15) 1 calc PR A 1
H3B H -0.1247 -0.4378 -0.2610 0.137 Uiso 0.700(15) 1 calc PR A 1
C4 C -0.2805(19) -0.3993(10) -0.3786(15) 0.117(4) Uani 0.700(15) 1 d PDU A 1
H4A H -0.3846 -0.4398 -0.3573 0.141 Uiso 0.700(15) 1 calc PR A 1
H4B H -0.2885 -0.4331 -0.4611 0.141 Uiso 0.700(15) 1 calc PR A 1
C5 C -0.312(2) -0.2750(10) -0.3459(13) 0.076(4) Uani 0.700(15) 1 d PDU A 1
H5A H -0.3592 -0.2494 -0.2726 0.092 Uiso 0.700(15) 1 calc PR A 1
H5B H -0.4089 -0.2684 -0.4018 0.092 Uiso 0.700(15) 1 calc PR A 1
C6 C -0.1363(13) -0.1969(9) -0.3384(13) 0.063(3) Uani 0.700(15) 1 d PDU A 1
H6 H -0.1154 -0.2213 -0.4186 0.076 Uiso 0.700(15) 1 calc PR A 1
N1' N 0.233(8) -0.132(3) -0.261(5) 0.060(8) Uani 0.300(15) 1 d PDU A 2
H1F H 0.2779 -0.1649 -0.3278 0.073 Uiso 0.300(15) 1 calc PR A 2
H1E H 0.3263 -0.1188 -0.2030 0.073 Uiso 0.300(15) 1 calc PR A 2
N2' N -0.137(4) -0.080(5) -0.287(5) 0.058(8) Uani 0.300(15) 1 d PDU A 2
H2F H -0.2154 -0.0368 -0.2426 0.070 Uiso 0.300(15) 1 calc PR A 2
H2E H -0.1835 -0.0951 -0.3603 0.070 Uiso 0.300(15) 1 calc PR A 2
C1' C 0.010(5) -0.225(3) -0.249(3) 0.074(5) Uani 0.300(15) 1 d PDU A 2
H1' H 0.0173 -0.1934 -0.1657 0.088 Uiso 0.300(15) 1 calc PR A 2
C2' C -0.002(5) -0.335(3) -0.264(3) 0.090(6) Uani 0.300(15) 1 d PDU A 2
H2'1 H 0.0858 -0.3430 -0.2050 0.107 Uiso 0.300(15) 1 calc PR A 2
H2'2 H 0.0427 -0.3757 -0.3367 0.107 Uiso 0.300(15) 1 calc PR A 2
C3' C -0.168(4) -0.389(3) -0.265(3) 0.094(6) Uani 0.300(15) 1 d PDU A 2
H3'1 H -0.1726 -0.4712 -0.3119 0.112 Uiso 0.300(15) 1 calc PR A 2
H3'2 H -0.1811 -0.3840 -0.1879 0.112 Uiso 0.300(15) 1 calc PR A 2
C4' C -0.312(4) -0.350(3) -0.302(3) 0.114(7) Uani 0.300(15) 1 d PDU A 2
H4'1 H -0.4096 -0.3499 -0.2537 0.137 Uiso 0.300(15) 1 calc PR A 2
H4'2 H -0.3620 -0.4063 -0.3777 0.137 Uiso 0.300(15) 1 calc PR A 2
C5' C -0.295(5) -0.248(3) -0.311(3) 0.083(6) Uani 0.300(15) 1 d PDU A 2
H5'1 H -0.3944 -0.2061 -0.2727 0.100 Uiso 0.300(15) 1 calc PR A 2
H5'2 H -0.3233 -0.2601 -0.3909 0.100 Uiso 0.300(15) 1 calc PR A 2
C6' C -0.136(3) -0.177(2) -0.271(3) 0.064(5) Uani 0.300(15) 1 d PDU A 2
H6' H -0.1631 -0.1457 -0.1924 0.076 Uiso 0.300(15) 1 calc PR A 2
C7 C 0.1669(10) 0.2553(5) -0.1453(5) 0.0759(19) Uani 1 1 d D . .
H7 H 0.0386 0.2553 -0.1812 0.091 Uiso 1 1 calc R . .
C8 C 0.2181(10) 0.3721(5) -0.0516(6) 0.084(2) Uani 1 1 d D . .
H8A H 0.3413 0.3747 -0.0101 0.101 Uiso 1 1 calc R . .
H8B H 0.1249 0.3835 0.0013 0.101 Uiso 1 1 calc R . .
C9 C 0.2256(13) 0.4706(6) -0.0976(8) 0.116(3) Uani 1 1 d D . .
H9A H 0.0980 0.4761 -0.1280 0.139 Uiso 1 1 calc R . .
H9B H 0.2726 0.5441 -0.0356 0.139 Uiso 1 1 calc R . .
C10 C 0.3510(14) 0.4512(6) -0.1889(7) 0.119(3) Uani 1 1 d D . .
H10A H 0.3416 0.5113 -0.2210 0.143 Uiso 1 1 calc R . .
H10B H 0.4821 0.4583 -0.1555 0.143 Uiso 1 1 calc R . .
C11 C 0.2998(10) 0.3343(5) -0.2821(6) 0.079(2) Uani 1 1 d D . .
H11A H 0.3929 0.3229 -0.3352 0.095 Uiso 1 1 calc R . .
H11B H 0.1765 0.3316 -0.3236 0.095 Uiso 1 1 calc R . .
C12 C 0.2928(9) 0.2370(5) -0.2368(5) 0.0667(17) Uani 1 1 d D . .
H12 H 0.4221 0.2379 -0.2018 0.080 Uiso 1 1 calc R . .
N3 N 0.1544(6) 0.1577(4) -0.1056(4) 0.0575(13) Uani 1 1 d . A .
H3C H 0.0527 0.1574 -0.0684 0.069 Uiso 1 1 calc R . .
H3D H 0.2603 0.1611 -0.0591 0.069 Uiso 1 1 calc R . .
N4 N 0.2360(7) 0.1208(4) -0.3240(4) 0.0600(13) Uani 1 1 d . A .
H4C H 0.3377 0.0930 -0.3568 0.072 Uiso 1 1 calc R . .
H4D H 0.1487 0.1243 -0.3786 0.072 Uiso 1 1 calc R . .
Cl1 Cl -0.2751(2) 0.16925(14) -0.44398(13) 0.0608(4) Uani 1 1 d D . .
O1 O -0.1222(15) 0.1097(11) -0.4893(11) 0.087(4) Uani 0.64(2) 1 d PDU B 3
O2 O -0.4319(15) 0.1338(13) -0.5302(9) 0.093(4) Uani 0.64(2) 1 d PDU B 3
O3 O -0.3218(15) 0.1376(14) -0.3528(10) 0.093(4) Uani 0.64(2) 1 d PDU B 3
O4 O -0.2219(17) 0.2884(8) -0.4060(17) 0.135(5) Uani 0.64(2) 1 d PDU B 3
O1' O -0.127(3) 0.0996(18) -0.4708(18) 0.092(6) Uani 0.36(2) 1 d PDU B 4
O2' O -0.449(2) 0.1041(16) -0.5067(19) 0.089(6) Uani 0.36(2) 1 d PDU B 4
O3' O -0.287(3) 0.208(2) -0.3265(13) 0.118(7) Uani 0.36(2) 1 d PDU B 4
O4' O -0.239(3) 0.2677(16) -0.475(2) 0.095(6) Uani 0.36(2) 1 d PDU B 4
O5 O -0.2444(6) 0.2227(4) -0.0562(4) 0.0897(15) Uani 1 1 d . . .
O6 O -0.1985(5) 0.0610(4) -0.0094(4) 0.0784(14) Uani 1 1 d . . .
O7 O -0.4501(5) 0.0511(4) -0.1468(3) 0.0705(12) Uani 1 1 d . . .
O8 O -0.4608(5) 0.1627(4) 0.0460(4) 0.0762(13) Uani 1 1 d . . .
Cl2 Cl -0.33861(19) 0.12491(14) -0.04080(13) 0.0557(4) Uani 1 1 d . . .
Zn1 Zn 0.12673(10) 0.01503(6) -0.25169(6) 0.0617(3) Uani 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.31(3) . ?
N1 Zn1 2.004(8) . ?
N1 H1D 0.9000 . ?
N1 H1C 0.9000 . ?
N2 C6 1.53(3) . ?
N2 Zn1 2.042(8) . ?
N2 H2D 0.9000 . ?
N2 H2C 0.9000 . ?
C1 C6 1.459(9) . ?
C1 C2 1.490(9) . ?
C1 H1 0.9800 . ?
C2 C3 1.486(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.471(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.485(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.486(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 0.9800 . ?
N1' C1' 1.93(7) . ?
N1' Zn1 1.993(16) . ?
N1' H1F 0.9000 . ?
N1' H1E 0.9000 . ?
N2' C6' 1.29(6) . ?
N2' Zn1 2.045(16) . ?
N2' H2F 0.9000 . ?
N2' H2E 0.9000 . ?
C1' C6' 1.289(16) . ?
C1' C2' 1.304(16) . ?
C1' H1' 0.9800 . ?
C2' C3' 1.307(16) . ?
C2' H2'1 0.9700 . ?
C2' H2'2 0.9700 . ?
C3' C4' 1.292(16) . ?
C3' H3'1 0.9700 . ?
C3' H3'2 0.9700 . ?
C4' C5' 1.301(16) . ?
C4' H4'1 0.9700 . ?
C4' H4'2 0.9700 . ?
C5' C6' 1.303(16) . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C6' H6' 0.9800 . ?
C7 N3 1.464(7) . ?
C7 C8 1.492(6) . ?
C7 C12 1.496(6) . ?
C7 H7 0.9800 . ?
C8 C9 1.526(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.491(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.490(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.507(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N4 1.459(7) . ?
C12 H12 0.9800 . ?
N3 Zn1 2.026(5) . ?
N3 H3C 0.9000 . ?
N3 H3D 0.9000 . ?
N4 Zn1 1.993(5) . ?
N4 H4C 0.9000 . ?
N4 H4D 0.9000 . ?
Cl1 O4 1.381(8) . ?
Cl1 O3' 1.403(14) . ?
Cl1 O2 1.403(9) . ?
Cl1 O3 1.404(8) . ?
Cl1 O1' 1.410(14) . ?
Cl1 O2' 1.411(14) . ?
Cl1 O4' 1.415(14) . ?
Cl1 O1 1.417(9) . ?
O5 Cl2 1.416(5) . ?
O6 Cl2 1.436(4) . ?
O7 Cl2 1.435(4) . ?
O8 Cl2 1.437(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
C1 N1 Zn1 109.9(10) . . ?
C1 N1 H1D 109.7 . . ?
Zn1 N1 H1D 109.7 . . ?
C1 N1 H1C 109.7 . . ?
Zn1 N1 H1C 109.7 . . ?
H1D N1 H1C 108.2 . . ?
C6 N2 Zn1 106.6(12) . . ?
C6 N2 H2D 110.4 . . ?
Zn1 N2 H2D 110.4 . . ?
C6 N2 H2C 110.4 . . ?
Zn1 N2 H2C 110.4 . . ?
H2D N2 H2C 108.6 . . ?
N1 C1 C6 121.7(9) . . ?
N1 C1 C2 115.7(9) . . ?
C6 C1 C2 118.5(11) . . ?
N1 C1 H1 96.8 . . ?
C6 C1 H1 96.8 . . ?
C2 C1 H1 96.8 . . ?
C3 C2 C1 116.2(10) . . ?
C3 C2 H2A 108.2 . . ?
C1 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 C2 119.9(10) . . ?
C4 C3 H3A 107.3 . . ?
C2 C3 H3A 107.3 . . ?
C4 C3 H3B 107.3 . . ?
C2 C3 H3B 107.3 . . ?
H3A C3 H3B 106.9 . . ?
C3 C4 C5 117.6(10) . . ?
C3 C4 H4A 107.9 . . ?
C5 C4 H4A 107.9 . . ?
C3 C4 H4B 107.9 . . ?
C5 C4 H4B 107.9 . . ?
H4A C4 H4B 107.2 . . ?
C4 C5 C6 112.8(11) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C1 C6 C5 118.2(10) . . ?
C1 C6 N2 110.4(9) . . ?
C5 C6 N2 119.1(10) . . ?
C1 C6 H6 101.8 . . ?
C5 C6 H6 101.8 . . ?
N2 C6 H6 101.8 . . ?
C1' N1' Zn1 101(2) . . ?
C1' N1' H1F 111.6 . . ?
Zn1 N1' H1F 111.6 . . ?
C1' N1' H1E 111.6 . . ?
Zn1 N1' H1E 111.6 . . ?
H1F N1' H1E 109.4 . . ?
C6' N2' Zn1 113(3) . . ?
C6' N2' H2F 108.9 . . ?
Zn1 N2' H2F 108.9 . . ?
C6' N2' H2E 108.9 . . ?
Zn1 N2' H2E 108.9 . . ?
H2F N2' H2E 107.7 . . ?
C6' C1' C2' 122(3) . . ?
C6' C1' N1' 107(2) . . ?
C2' C1' N1' 125(2) . . ?
C6' C1' H1' 97.9 . . ?
C2' C1' H1' 97.9 . . ?
N1' C1' H1' 97.9 . . ?
C1' C2' C3' 118(3) . . ?
C1' C2' H2'1 107.8 . . ?
C3' C2' H2'1 107.8 . . ?
C1' C2' H2'2 107.8 . . ?
C3' C2' H2'2 107.8 . . ?
H2'1 C2' H2'2 107.2 . . ?
C4' C3' C2' 115(3) . . ?
C4' C3' H3'1 108.5 . . ?
C2' C3' H3'1 108.5 . . ?
C4' C3' H3'2 108.5 . . ?
C2' C3' H3'2 108.5 . . ?
H3'1 C3' H3'2 107.5 . . ?
C3' C4' C5' 121(3) . . ?
C3' C4' H4'1 107.0 . . ?
C5' C4' H4'1 107.0 . . ?
C3' C4' H4'2 107.0 . . ?
C5' C4' H4'2 107.0 . . ?
H4'1 C4' H4'2 106.7 . . ?
C4' C5' C6' 121(3) . . ?
C4' C5' H5'1 107.2 . . ?
C6' C5' H5'1 107.2 . . ?
C4' C5' H5'2 107.2 . . ?
C6' C5' H5'2 107.2 . . ?
H5'1 C5' H5'2 106.8 . . ?
C1' C6' N2' 128(3) . . ?
C1' C6' C5' 116(3) . . ?
N2' C6' C5' 114(2) . . ?
C1' C6' H6' 95.2 . . ?
N2' C6' H6' 95.2 . . ?
C5' C6' H6' 95.2 . . ?
N3 C7 C8 113.9(5) . . ?
N3 C7 C12 111.7(5) . . ?
C8 C7 C12 112.2(6) . . ?
N3 C7 H7 106.1 . . ?
C8 C7 H7 106.1 . . ?
C12 C7 H7 106.1 . . ?
C7 C8 C9 111.6(6) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 111.8(7) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 112.5(7) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 111.9(6) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N4 C12 C7 108.9(5) . . ?
N4 C12 C11 114.3(5) . . ?
C7 C12 C11 112.3(6) . . ?
N4 C12 H12 107.0 . . ?
C7 C12 H12 107.0 . . ?
C11 C12 H12 107.0 . . ?
C7 N3 Zn1 103.6(3) . . ?
C7 N3 H3C 111.1 . . ?
Zn1 N3 H3C 111.0 . . ?
C7 N3 H3D 111.0 . . ?
Zn1 N3 H3D 111.1 . . ?
H3C N3 H3D 109.0 . . ?
C12 N4 Zn1 109.1(3) . . ?
C12 N4 H4C 109.9 . . ?
Zn1 N4 H4C 109.9 . . ?
C12 N4 H4D 109.9 . . ?
Zn1 N4 H4D 109.9 . . ?
H4C N4 H4D 108.3 . . ?
O4 Cl1 O3' 76.1(8) . . ?
O4 Cl1 O2 111.0(5) . . ?
O3' Cl1 O2 125.0(11) . . ?
O4 Cl1 O3 110.0(5) . . ?
O3' Cl1 O3 33.9(8) . . ?
O2 Cl1 O3 109.3(4) . . ?
O4 Cl1 O1' 115.7(13) . . ?
O3' Cl1 O1' 110.4(6) . . ?
O2 Cl1 O1' 113.5(13) . . ?
O3 Cl1 O1' 96.1(10) . . ?
O4 Cl1 O2' 128.5(11) . . ?
O3' Cl1 O2' 110.2(6) . . ?
O2 Cl1 O2' 23.0(9) . . ?
O3 Cl1 O2' 87.8(9) . . ?
O1' Cl1 O2' 109.5(6) . . ?
O4 Cl1 O4' 33.5(6) . . ?
O3' Cl1 O4' 108.8(6) . . ?
O2 Cl1 O4' 86.3(9) . . ?
O3 Cl1 O4' 142.0(7) . . ?
O1' Cl1 O4' 109.3(6) . . ?
O2' Cl1 O4' 108.6(5) . . ?
O4 Cl1 O1 109.7(5) . . ?
O3' Cl1 O1 120.6(11) . . ?
O2 Cl1 O1 108.2(4) . . ?
O3 Cl1 O1 108.5(4) . . ?
O1' Cl1 O1 12.4(12) . . ?
O2' Cl1 O1 109.2(13) . . ?
O4' Cl1 O1 98.3(11) . . ?
O5 Cl2 O7 108.7(3) . . ?
O5 Cl2 O6 108.9(3) . . ?
O7 Cl2 O6 109.1(3) . . ?
O5 Cl2 O8 110.1(3) . . ?
O7 Cl2 O8 109.6(2) . . ?
O6 Cl2 O8 110.5(3) . . ?
N1' Zn1 N4 122.0(17) . . ?
N1' Zn1 N1 8(2) . . ?
N4 Zn1 N1 129.0(7) . . ?
N1' Zn1 N3 123.1(18) . . ?
N4 Zn1 N3 86.88(19) . . ?
N1 Zn1 N3 124.2(7) . . ?
N1' Zn1 N2 93.7(18) . . ?
N4 Zn1 N2 119.8(6) . . ?
N1 Zn1 N2 86.1(9) . . ?
N3 Zn1 N2 113.9(8) . . ?
N1' Zn1 N2' 87(2) . . ?
N4 Zn1 N2' 129.6(13) . . ?
N1 Zn1 N2' 79.0(18) . . ?
N3 Zn1 N2' 112.3(19) . . ?
N2 Zn1 N2' 9.8(18) . . ?

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
Zn1 N1 C1 C6 20(2) . . . . ?
Zn1 N1 C1 C2 176.9(11) . . . . ?
N1 C1 C2 C3 -179.4(17) . . . . ?
C6 C1 C2 C3 -21.8(19) . . . . ?
C1 C2 C3 C4 20(2) . . . . ?
C2 C3 C4 C5 -29(2) . . . . ?
C3 C4 C5 C6 38.9(18) . . . . ?
N1 C1 C6 C5 -169.5(17) . . . . ?
C2 C1 C6 C5 34.3(18) . . . . ?
N1 C1 C6 N2 -28(2) . . . . ?
C2 C1 C6 N2 176.3(13) . . . . ?
C4 C5 C6 C1 -41.9(17) . . . . ?
C4 C5 C6 N2 179.5(12) . . . . ?
Zn1 N2 C6 C1 19.1(15) . . . . ?
Zn1 N2 C6 C5 160.6(10) . . . . ?
Zn1 N1' C1' C6' 18(4) . . . . ?
Zn1 N1' C1' C2' 171(3) . . . . ?
C6' C1' C2' C3' -23(5) . . . . ?
N1' C1' C2' C3' -173(4) . . . . ?
C1' C2' C3' C4' 31(5) . . . . ?
C2' C3' C4' C5' -17(6) . . . . ?
C3' C4' C5' C6' -6(7) . . . . ?
C2' C1' C6' N2' -161(5) . . . . ?
N1' C1' C6' N2' -7(6) . . . . ?
C2' C1' C6' C5' 0(6) . . . . ?
N1' C1' C6' C5' 154(3) . . . . ?
Zn1 N2' C6' C1' -8(7) . . . . ?
Zn1 N2' C6' C5' -170(3) . . . . ?
C4' C5' C6' C1' 15(6) . . . . ?
C4' C5' C6' N2' 179(5) . . . . ?
N3 C7 C8 C9 -179.0(6) . . . . ?
C12 C7 C8 C9 52.8(8) . . . . ?
C7 C8 C9 C10 -52.8(10) . . . . ?
C8 C9 C10 C11 53.1(10) . . . . ?
C9 C10 C11 C12 -53.2(9) . . . . ?
N3 C7 C12 N4 49.8(7) . . . . ?
C8 C7 C12 N4 179.1(5) . . . . ?
N3 C7 C12 C11 177.4(5) . . . . ?
C8 C7 C12 C11 -53.3(8) . . . . ?
C10 C11 C12 N4 177.7(6) . . . . ?
C10 C11 C12 C7 53.0(9) . . . . ?
C8 C7 N3 Zn1 -171.1(5) . . . . ?
C12 C7 N3 Zn1 -42.7(6) . . . . ?
C7 C12 N4 Zn1 -29.4(6) . . . . ?
C11 C12 N4 Zn1 -155.8(4) . . . . ?
C1' N1' Zn1 N4 -152.4(17) . . . . ?
C1' N1' Zn1 N1 -2(15) . . . . ?
C1' N1' Zn1 N3 98(3) . . . . ?
C1' N1' Zn1 N2 -24(3) . . . . ?
C1' N1' Zn1 N2' -16(3) . . . . ?
C12 N4 Zn1 N1' -123(2) . . . . ?
C12 N4 Zn1 N1 -127.7(9) . . . . ?
C12 N4 Zn1 N3 5.1(4) . . . . ?
C12 N4 Zn1 N2 121.0(10) . . . . ?
C12 N4 Zn1 N2' 122(3) . . . . ?
C1 N1 Zn1 N1' -164(19) . . . . ?
C1 N1 Zn1 N4 -131.2(14) . . . . ?
C1 N1 Zn1 N3 111.1(15) . . . . ?
C1 N1 Zn1 N2 -5.3(16) . . . . ?
C1 N1 Zn1 N2' 2(2) . . . . ?
C7 N3 Zn1 N1' 147(2) . . . . ?
C7 N3 Zn1 N4 20.2(4) . . . . ?
C7 N3 Zn1 N1 156.7(8) . . . . ?
C7 N3 Zn1 N2 -101.1(7) . . . . ?
C7 N3 Zn1 N2' -111.6(16) . . . . ?
C6 N2 Zn1 N1' -5(2) . . . . ?
C6 N2 Zn1 N4 125.4(9) . . . . ?
C6 N2 Zn1 N1 -8.1(13) . . . . ?
C6 N2 Zn1 N3 -134.0(10) . . . . ?
C6 N2 Zn1 N2' -51(15) . . . . ?
C6' N2' Zn1 N1' 17(4) . . . . ?
C6' N2' Zn1 N4 147(3) . . . . ?
C6' N2' Zn1 N1 15(4) . . . . ?
C6' N2' Zn1 N3 -108(4) . . . . ?
C6' N2' Zn1 N2 151(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1D Cl1 0.90 3.06 3.74(2) 133.8 2_554
N1 H1C O6 0.90 2.47 3.19(2) 136.3 2
N1 H1C O8 0.90 2.38 3.253(19) 164.1 2
N1 H1C Cl2 0.90 2.91 3.77(2) 162.0 2
N2 H2D O7 0.90 2.32 3.19(3) 162.1 .
N2 H2D Cl2 0.90 2.97 3.81(3) 156.7 .
N3 H3C O5 0.90 2.33 3.074(6) 140.6 .
N3 H3C O6 0.90 2.39 3.213(6) 152.5 .
N3 H3C Cl2 0.90 2.85 3.698(5) 157.4 .
N3 H3D O7 0.90 2.67 3.216(6) 119.6 1_655
N3 H3D O8 0.90 2.28 3.175(6) 175.4 1_655
N3 H3D Cl2 0.90 2.93 3.711(4) 146.7 1_655
N4 H4C O3 0.90 2.43 3.198(11) 143.5 1_655
N4 H4D O1 0.90 2.23 3.101(13) 163.7 .
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_ss-6
_database_code_depnum_ccdc_archive 'CCDC 868978'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;
_audit_creation_date             2014-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H27 Cu N4, 2(C12 H8 N2 O8 P)'
_chemical_formula_sum            'C36 H41 Cu N8 O16 P2'
_chemical_formula_weight         967.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     '300 K, COLORLESS, NEEDLE, '
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'

_cell_length_a                   6.4876(10)
_cell_length_b                   12.225(2)
_cell_length_c                   13.363(2)
_cell_angle_alpha                91.909(13)
_cell_angle_beta                 98.916(13)
_cell_angle_gamma                92.458(13)
_cell_volume                     1045.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4589
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.1312
_cell_measurement_theta_min      3.0910
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         3.09
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0056163000
_diffrn_orient_matrix_UB_12      0.0290042000
_diffrn_orient_matrix_UB_13      0.0473605000
_diffrn_orient_matrix_UB_21      -0.0417118000
_diffrn_orient_matrix_UB_22      -0.0471342000
_diffrn_orient_matrix_UB_23      0.0209526000
_diffrn_orient_matrix_UB_31      0.1024141000
_diffrn_orient_matrix_UB_32      -0.0176712000
_diffrn_orient_matrix_UB_33      0.0150160000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5676
_reflns_number_total             7629
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7629
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0936P)²+0.1338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1758
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C8(H8), C1(H1), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N1(H1A,H1B), C6(H6A,H6B), C3(H3C,H3D),
 C11(H11A,H11B), C10(H10A,H10B), C9(H9A,H9B), C5(H5A,H5B), C4(H4C,H4D)
2.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C21(H21), C33(H33), C20(H20), C32(H32), C36(H36), C14(H14),
 C30(H30), C24(H24), C18(H18), C23(H23), C12(H12), C26(H26), C15(H15), C29(H29),
  C27(H27), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu 0.74030(18) 0.11510(11) 0.80070(10) 0.04131(18) Uani 1 1 d . . .
P2 P 0.4925(3) 0.20588(16) 0.00627(14) 0.0391(5) Uani 1 1 d . . .
P1 P 0.9863(3) 1.01890(18) 0.59806(14) 0.0438(6) Uani 1 1 d . . .
O10 O 0.5026(9) 0.1909(5) 0.1248(4) 0.0428(14) Uani 1 1 d . . .
O2 O 0.9809(9) 1.0263(6) 0.4768(4) 0.0461(15) Uani 1 1 d . . .
N2 N 0.4990(10) 0.0081(6) 0.8025(5) 0.0394(17) Uani 1 1 d . . .
H2A H 0.4293 0.0259 0.8535 0.047 Uiso 1 1 calc . . R
H2B H 0.4101 0.0083 0.7437 0.047 Uiso 1 1 calc . . R
N3 N 0.9772(12) 0.2215(6) 0.7987(6) 0.050(2) Uani 1 1 d . . .
H3A H 1.0629 0.2221 0.8586 0.061 Uiso 1 1 calc . . R
H3B H 1.0501 0.2007 0.7499 0.061 Uiso 1 1 calc . . R
O3 O 0.7853(10) 1.0422(6) 0.6295(4) 0.0534(17) Uani 1 1 d . . .
O12 O 0.2961(10) 0.1513(6) -0.0448(5) 0.0585(19) Uani 1 1 d . . .
O4 O 1.1824(10) 1.0790(6) 0.6428(5) 0.0551(18) Uani 1 1 d . . .
O11 O 0.6913(10) 0.1819(5) -0.0284(5) 0.0515(17) Uani 1 1 d . . .
N8 N 1.1436(12) 0.2949(7) 0.4439(6) 0.051(2) Uani 1 1 d . . .
O1 O 1.0025(12) 0.8868(6) 0.6112(5) 0.0628(19) Uani 1 1 d . . .
N6 N 0.3275(13) 0.9213(8) 0.1607(6) 0.056(2) Uani 1 1 d . . .
C35 C 0.7915(15) 0.3212(8) 0.3549(6) 0.053(2) Uani 1 1 d . . .
H35 H 0.7679 0.3674 0.4082 0.064 Uiso 1 1 calc . . R
N4 N 0.5674(12) 0.2336(6) 0.7302(6) 0.052(2) Uani 1 1 d . . .
H4A H 0.4808 0.2039 0.6761 0.063 Uiso 1 1 calc . . R
H4B H 0.4894 0.2637 0.7730 0.063 Uiso 1 1 calc . . R
C31 C 0.6655(12) 0.2253(7) 0.1973(6) 0.0358(18) Uani 1 1 d . . .
O9 O 0.4787(11) 0.3358(5) -0.0039(5) 0.0568(18) Uani 1 1 d . . .
C19 C 0.8033(14) 0.9958(7) 0.4038(6) 0.0395(19) Uani 1 1 d . . .
N1 N 0.9153(10) -0.0026(5) 0.8692(6) 0.0413(16) Uani 1 1 d . . .
H1A H 0.9924 -0.0325 0.8259 0.050 Uiso 1 1 calc . . R
H1B H 1.0022 0.0265 0.9235 0.050 Uiso 1 1 calc . . R
O8 O 0.1641(11) 0.9617(8) 0.1617(6) 0.075(2) Uani 1 1 d . . .
C21 C 0.4555(14) 1.0093(8) 0.3269(6) 0.044(2) Uani 1 1 d . . .
H21 H 0.3235 1.0362 0.3268 0.052 Uiso 1 1 calc . . R
O16 O 1.3156(11) 0.2541(7) 0.4436(5) 0.0655(19) Uani 1 1 d . . .
C25 C 0.3544(15) 0.4047(8) 0.0460(7) 0.046(2) Uani 1 1 d . . .
C33 C 1.0174(14) 0.2061(8) 0.2782(6) 0.044(2) Uani 1 1 d . . .
H33 H 1.1479 0.1768 0.2805 0.053 Uiso 1 1 calc . . R
C20 C 0.6152(13) 1.0377(7) 0.4066(6) 0.043(2) Uani 1 1 d . . .
H20 H 0.5932 1.0841 0.4601 0.052 Uiso 1 1 calc . . R
C32 C 0.8625(15) 0.1809(7) 0.1989(6) 0.046(2) Uani 1 1 d . . .
H32 H 0.8867 0.1344 0.1458 0.055 Uiso 1 1 calc . . R
C13 C 1.1207(15) 0.8214(8) 0.5634(7) 0.049(2) Uani 1 1 d . . .
C34 C 0.9767(15) 0.2762(7) 0.3553(6) 0.0392(19) Uani 1 1 d . . .
C22 C 0.4924(13) 0.9417(8) 0.2484(6) 0.041(2) Uani 1 1 d . . .
C6 C 0.8729(11) -0.1975(7) 0.9180(6) 0.0476(18) Uani 1 1 d . . .
H6A H 0.9944 -0.1891 0.9705 0.057 Uiso 1 1 calc . . R
H6B H 0.9175 -0.2245 0.8561 0.057 Uiso 1 1 calc . . R
C36 C 0.6391(15) 0.2971(9) 0.2737(7) 0.055(3) Uani 1 1 d . . .
H36 H 0.5127 0.3310 0.2706 0.067 Uiso 1 1 calc . . R
O15 O 1.1048(11) 0.3514(8) 0.5162(5) 0.083(3) Uani 1 1 d . . .
O7 O 0.3675(14) 0.8624(8) 0.0911(6) 0.084(3) Uani 1 1 d . . .
C14 C 1.3164(17) 0.8497(9) 0.5409(8) 0.057(3) Uani 1 1 d . . .
H14 H 1.3744 0.9200 0.5574 0.069 Uiso 1 1 calc . . R
C30 C 0.1602(14) 0.3722(9) 0.0681(7) 0.051(2) Uani 1 1 d . . .
H30 H 0.1006 0.3028 0.0485 0.061 Uiso 1 1 calc . . R
C28 C 0.1428(13) 0.5520(8) 0.1424(7) 0.049(2) Uani 1 1 d . . .
C24 C 0.8449(13) 0.9204(8) 0.3295(6) 0.041(2) Uani 1 1 d . . .
H24 H 0.9738 0.8889 0.3335 0.049 Uiso 1 1 calc . . R
O6 O 1.356(2) 0.5075(8) 0.3833(10) 0.123(4) Uani 1 1 d . . .
C16 C 1.3351(18) 0.6717(10) 0.4666(8) 0.064(3) Uani 1 1 d . . .
C3 C 0.4190(10) -0.1833(6) 0.8424(5) 0.0399(15) Uani 1 1 d . . .
H3C H 0.3590 -0.1555 0.8998 0.048 Uiso 1 1 calc . . R
H3D H 0.3075 -0.1941 0.7851 0.048 Uiso 1 1 calc . . R
C2 C 0.5839(11) -0.0983(6) 0.8166(5) 0.0416(18) Uani 1 1 d . . .
H2 H 0.6309 -0.1229 0.7537 0.050 Uiso 1 1 calc . . R
C18 C 1.0418(18) 0.7192(10) 0.5434(9) 0.066(3) Uani 1 1 d . . .
H18 H 0.9132 0.6992 0.5615 0.079 Uiso 1 1 calc . . R
C11 C 0.932(2) 0.5236(9) 0.7475(12) 0.119(6) Uani 1 1 d . . .
H11A H 1.0400 0.5681 0.7236 0.143 Uiso 1 1 calc . . R
H11B H 0.8911 0.5622 0.8054 0.143 Uiso 1 1 calc . . R
N5 N 1.447(2) 0.5877(9) 0.4158(8) 0.074(3) Uani 1 1 d . . .
C8 C 0.7054(15) 0.3177(9) 0.6978(10) 0.094(4) Uani 1 1 d . . .
H8 H 0.7522 0.2866 0.6371 0.113 Uiso 1 1 calc . . R
C10 C 0.754(3) 0.5095(10) 0.6685(13) 0.156(8) Uani 1 1 d . . .
H10A H 0.6737 0.5744 0.6700 0.188 Uiso 1 1 calc . . R
H10B H 0.8059 0.5069 0.6041 0.188 Uiso 1 1 calc . . R
C1 C 0.7726(13) -0.0866(7) 0.9008(5) 0.047(2) Uani 1 1 d . . .
H1 H 0.7268 -0.0608 0.9636 0.057 Uiso 1 1 calc . . R
C23 C 0.6842(14) 0.8946(8) 0.2492(7) 0.046(2) Uani 1 1 d . . .
H23 H 0.7049 0.8465 0.1967 0.055 Uiso 1 1 calc . . R
C12 C 1.013(3) 0.4210(12) 0.7782(17) 0.230(14) Uani 1 1 d . . .
H12 H 1.1562 0.4192 0.7984 0.276 Uiso 1 1 calc . . R
O5 O 1.6274(17) 0.6123(10) 0.4083(9) 0.127(4) Uani 1 1 d . . .
C26 C 0.4384(18) 0.5083(9) 0.0747(10) 0.069(3) Uani 1 1 d . . .
H26 H 0.5687 0.5287 0.0586 0.083 Uiso 1 1 calc . . R
N7 N 0.0322(16) 0.6274(8) 0.1982(8) 0.068(2) Uani 1 1 d . . .
C7 C 0.9051(15) 0.3320(8) 0.7802(11) 0.121(6) Uani 1 1 d . . .
H7 H 0.8414 0.3462 0.8410 0.145 Uiso 1 1 calc . . R
C15 C 1.4293(16) 0.7724(9) 0.4929(8) 0.059(2) Uani 1 1 d . . .
H15 H 1.5632 0.7898 0.4799 0.071 Uiso 1 1 calc . . R
C29 C 0.0597(15) 0.4455(9) 0.1195(7) 0.055(2) Uani 1 1 d . . .
H29 H -0.0664 0.4243 0.1398 0.065 Uiso 1 1 calc . . R
C27 C 0.3400(19) 0.5804(9) 0.1246(10) 0.071(3) Uani 1 1 d . . .
H27 H 0.4035 0.6484 0.1468 0.085 Uiso 1 1 calc . . R
C9 C 0.624(2) 0.4223(13) 0.6697(14) 0.189(10) Uani 1 1 d . . .
H9A H 0.5425 0.4122 0.6024 0.227 Uiso 1 1 calc . . R
H9B H 0.5269 0.4405 0.7155 0.227 Uiso 1 1 calc . . R
O14 O -0.1413(14) 0.6069(9) 0.2097(8) 0.111(3) Uani 1 1 d . . .
C17 C 1.152(2) 0.6401(9) 0.4944(10) 0.075(3) Uani 1 1 d . . .
H17 H 1.0980 0.5683 0.4819 0.089 Uiso 1 1 calc . . R
O13 O 0.1247(18) 0.7147(8) 0.2335(9) 0.113(4) Uani 1 1 d . . .
C5 C 0.7097(13) -0.2790(10) 0.9501(8) 0.073(3) Uani 1 1 d . . .
H5A H 0.6725 -0.2543 1.0144 0.087 Uiso 1 1 calc . . R
H5B H 0.7677 -0.3506 0.9586 0.087 Uiso 1 1 calc . . R
C4 C 0.5102(16) -0.2873(9) 0.8666(9) 0.082(4) Uani 1 1 d . . .
H4C H 0.5468 -0.3206 0.8052 0.098 Uiso 1 1 calc . . R
H4D H 0.4056 -0.3355 0.8892 0.098 Uiso 1 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.000(7) . ?
Cu1 N3 1.974(8) . ?
Cu1 N4 2.037(8) . ?
Cu1 N1 2.026(7) . ?
P2 O10 1.593(6) . ?
P2 O12 1.470(7) . ?
P2 O11 1.473(7) . ?
P2 O9 1.604(7) . ?
P1 O2 1.622(6) . ?
P1 O3 1.467(7) . ?
P1 O4 1.473(7) . ?
P1 O1 1.636(8) . ?
O10 C31 1.359(10) . ?
O2 C19 1.417(11) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N2 C2 1.442(10) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N3 C7 1.465(12) . ?
N8 O16 1.242(10) . ?
N8 C34 1.480(11) . ?
N8 O15 1.233(10) . ?
O1 C13 1.344(11) . ?
N6 O8 1.190(10) . ?
N6 C22 1.466(11) . ?
N6 O7 1.223(11) . ?
C35 H35 0.9300 . ?
C35 C34 1.342(12) . ?
C35 C36 1.364(13) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N4 C8 1.455(13) . ?
C31 C32 1.407(11) . ?
C31 C36 1.361(12) . ?
O9 C25 1.411(10) . ?
C19 C20 1.349(12) . ?
C19 C24 1.396(12) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N1 C1 1.469(11) . ?
C21 H21 0.9300 . ?
C21 C20 1.390(12) . ?
C21 C22 1.370(12) . ?
C25 C30 1.382(13) . ?
C25 C26 1.375(15) . ?
C33 H33 0.9300 . ?
C33 C32 1.360(13) . ?
C33 C34 1.382(12) . ?
C20 H20 0.9300 . ?
C32 H32 0.9300 . ?
C13 C14 1.382(14) . ?
C13 C18 1.332(16) . ?
C22 C23 1.392(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C1 1.538(11) . ?
C6 C5 1.543(12) . ?
C36 H36 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.416(14) . ?
C30 H30 0.9300 . ?
C30 C29 1.360(13) . ?
C28 N7 1.448(12) . ?
C28 C29 1.392(14) . ?
C28 C27 1.370(15) . ?
C24 H24 0.9300 . ?
C24 C23 1.393(13) . ?
O6 N5 1.157(15) . ?
C16 N5 1.487(14) . ?
C16 C15 1.361(16) . ?
C16 C17 1.344(17) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C2 1.544(10) . ?
C3 C4 1.451(14) . ?
C2 H2 0.9800 . ?
C2 C1 1.526(11) . ?
C18 H18 0.9300 . ?
C18 C17 1.427(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.436(19) . ?
C11 C12 1.430(18) . ?
N5 O5 1.217(14) . ?
C8 H8 0.9800 . ?
C8 C7 1.564(14) . ?
C8 C9 1.444(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.33(2) . ?
C1 H1 0.9800 . ?
C23 H23 0.9300 . ?
C12 H12 0.9300 . ?
C12 C7 1.27(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.331(15) . ?
N7 O14 1.177(13) . ?
N7 O13 1.244(13) . ?
C7 H7 0.9800 . ?
C15 H15 0.9300 . ?
C29 H29 0.9300 . ?
C27 H27 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C17 H17 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.570(13) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?

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
N2 Cu1 N4 95.5(3) . . ?
N2 Cu1 N1 85.0(3) . . ?
N3 Cu1 N2 179.6(4) . . ?
N3 Cu1 N4 84.1(3) . . ?
N3 Cu1 N1 95.4(3) . . ?
N1 Cu1 N4 179.1(4) . . ?
O10 P2 O9 103.1(4) . . ?
O12 P2 O10 107.4(4) . . ?
O12 P2 O11 120.0(4) . . ?
O12 P2 O9 109.1(4) . . ?
O11 P2 O10 112.1(4) . . ?
O11 P2 O9 103.8(4) . . ?
O2 P1 O1 100.8(4) . . ?
O3 P1 O2 112.7(3) . . ?
O3 P1 O4 122.2(4) . . ?
O3 P1 O1 103.6(4) . . ?
O4 P1 O2 104.3(4) . . ?
O4 P1 O1 111.4(4) . . ?
C31 O10 P2 125.2(6) . . ?
C19 O2 P1 123.8(5) . . ?
Cu1 N2 H2A 110.3 . . ?
Cu1 N2 H2B 110.3 . . ?
H2A N2 H2B 108.6 . . ?
C2 N2 Cu1 106.9(5) . . ?
C2 N2 H2A 110.3 . . ?
C2 N2 H2B 110.3 . . ?
Cu1 N3 H3A 109.4 . . ?
Cu1 N3 H3B 109.4 . . ?
H3A N3 H3B 108.0 . . ?
C7 N3 Cu1 111.3(6) . . ?
C7 N3 H3A 109.4 . . ?
C7 N3 H3B 109.4 . . ?
O16 N8 C34 119.9(8) . . ?
O15 N8 O16 122.3(8) . . ?
O15 N8 C34 117.7(8) . . ?
C13 O1 P1 125.5(7) . . ?
O8 N6 C22 118.6(8) . . ?
O8 N6 O7 124.3(9) . . ?
O7 N6 C22 117.2(9) . . ?
C34 C35 H35 121.0 . . ?
C34 C35 C36 117.9(8) . . ?
C36 C35 H35 121.1 . . ?
Cu1 N4 H4A 109.7 . . ?
Cu1 N4 H4B 109.7 . . ?
H4A N4 H4B 108.2 . . ?
C8 N4 Cu1 109.6(6) . . ?
C8 N4 H4A 109.7 . . ?
C8 N4 H4B 109.7 . . ?
O10 C31 C32 120.3(7) . . ?
O10 C31 C36 121.1(7) . . ?
C36 C31 C32 118.4(8) . . ?
C25 O9 P2 126.3(6) . . ?
C20 C19 O2 122.4(8) . . ?
C20 C19 C24 124.4(8) . . ?
C24 C19 O2 113.2(8) . . ?
Cu1 N1 H1A 110.1 . . ?
Cu1 N1 H1B 110.1 . . ?
H1A N1 H1B 108.4 . . ?
C1 N1 Cu1 107.9(5) . . ?
C1 N1 H1A 110.1 . . ?
C1 N1 H1B 110.1 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0(8) . . ?
C30 C25 O9 123.5(9) . . ?
C26 C25 O9 116.3(9) . . ?
C26 C25 C30 120.2(9) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.6(8) . . ?
C34 C33 H33 120.7 . . ?
C19 C20 C21 117.8(7) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(8) . . ?
C33 C32 H32 120.1 . . ?
O1 C13 C14 125.7(11) . . ?
C18 C13 O1 114.7(9) . . ?
C18 C13 C14 119.5(10) . . ?
C35 C34 N8 120.1(8) . . ?
C35 C34 C33 122.9(8) . . ?
C33 C34 N8 116.9(8) . . ?
C21 C22 N6 119.0(8) . . ?
C21 C22 C23 121.4(8) . . ?
C23 C22 N6 119.6(8) . . ?
H6A C6 H6B 108.4 . . ?
C1 C6 H6A 110.0 . . ?
C1 C6 H6B 110.0 . . ?
C1 C6 C5 108.4(7) . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
C35 C36 H36 118.8 . . ?
C31 C36 C35 122.3(8) . . ?
C31 C36 H36 118.8 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(11) . . ?
C15 C14 H14 119.7 . . ?
C25 C30 H30 121.2 . . ?
C29 C30 C25 117.6(10) . . ?
C29 C30 H30 121.2 . . ?
C29 C28 N7 119.4(8) . . ?
C27 C28 N7 119.9(10) . . ?
C27 C28 C29 120.1(9) . . ?
C19 C24 H24 121.6 . . ?
C23 C24 C19 116.8(8) . . ?
C23 C24 H24 121.6 . . ?
C15 C16 N5 119.8(11) . . ?
C17 C16 N5 117.4(11) . . ?
C17 C16 C15 122.4(10) . . ?
H3C C3 H3D 108.0 . . ?
C2 C3 H3C 109.4 . . ?
C2 C3 H3D 109.4 . . ?
C4 C3 H3C 109.4 . . ?
C4 C3 H3D 109.4 . . ?
C4 C3 C2 111.3(6) . . ?
N2 C2 C3 111.5(6) . . ?
N2 C2 H2 108.7 . . ?
N2 C2 C1 108.0(6) . . ?
C3 C2 H2 108.7 . . ?
C1 C2 C3 111.2(6) . . ?
C1 C2 H2 108.7 . . ?
C13 C18 H18 119.5 . . ?
C13 C18 C17 120.9(10) . . ?
C17 C18 H18 119.5 . . ?
H11A C11 H11B 107.9 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C12 C11 C10 111.8(11) . . ?
O6 N5 C16 118.9(12) . . ?
O6 N5 O5 125.2(12) . . ?
O5 N5 C16 115.9(12) . . ?
N4 C8 H8 105.8 . . ?
N4 C8 C7 107.9(9) . . ?
C7 C8 H8 105.8 . . ?
C9 C8 N4 119.2(11) . . ?
C9 C8 H8 105.8 . . ?
C9 C8 C7 111.4(10) . . ?
C11 C10 H10A 107.7 . . ?
C11 C10 H10B 107.7 . . ?
H10A C10 H10B 107.1 . . ?
C9 C10 C11 118.4(14) . . ?
C9 C10 H10A 107.7 . . ?
C9 C10 H10B 107.7 . . ?
N1 C1 C6 112.9(7) . . ?
N1 C1 C2 106.3(7) . . ?
N1 C1 H1 109.0 . . ?
C6 C1 H1 109.0 . . ?
C2 C1 C6 110.5(7) . . ?
C2 C1 H1 109.0 . . ?
C22 C23 C24 119.3(8) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C11 C12 H12 117.3 . . ?
C7 C12 C11 125.5(14) . . ?
C7 C12 H12 117.3 . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.4(10) . . ?
C27 C26 H26 118.8 . . ?
O14 N7 C28 121.0(11) . . ?
O14 N7 O13 120.6(10) . . ?
O13 N7 C28 118.4(10) . . ?
N3 C7 C8 106.0(8) . . ?
N3 C7 H7 100.5 . . ?
C8 C7 H7 100.5 . . ?
C12 C7 N3 128.8(11) . . ?
C12 C7 C8 115.2(11) . . ?
C12 C7 H7 100.5 . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.7(10) . . ?
C16 C15 H15 121.1 . . ?
C30 C29 C28 121.0(9) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C28 C27 H27 120.9 . . ?
C26 C27 C28 118.3(11) . . ?
C26 C27 H27 120.9 . . ?
C8 C9 H9A 107.3 . . ?
C8 C9 H9B 107.4 . . ?
C10 C9 C8 119.8(13) . . ?
C10 C9 H9A 107.3 . . ?
C10 C9 H9B 107.4 . . ?
H9A C9 H9B 106.9 . . ?
C16 C17 C18 118.4(11) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C6 C5 C4 109.3(7) . . ?
H5A C5 H5B 108.3 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
C3 C4 C5 114.5(9) . . ?
C3 C4 H4C 108.6 . . ?
C3 C4 H4D 108.6 . . ?
C5 C4 H4C 108.6 . . ?
C5 C4 H4D 108.6 . . ?
H4C C4 H4D 107.6 . . ?

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
Cu1 N2 C2 C3 167.7(4) . . . . ?
Cu1 N2 C2 C1 45.2(6) . . . . ?
Cu1 N3 C7 C8 -40.2(12) . . . . ?
Cu1 N3 C7 C12 177(2) . . . . ?
Cu1 N4 C8 C7 -36.2(12) . . . . ?
Cu1 N4 C8 C9 -164.4(12) . . . . ?
Cu1 N1 C1 C6 159.3(5) . . . . ?
Cu1 N1 C1 C2 38.0(6) . . . . ?
P2 O10 C31 C32 -63.4(11) . . . . ?
P2 O10 C31 C36 121.4(9) . . . . ?
P2 O9 C25 C30 -33.9(14) . . . . ?
P2 O9 C25 C26 144.8(8) . . . . ?
P1 O2 C19 C20 54.2(11) . . . . ?
P1 O2 C19 C24 -126.7(7) . . . . ?
P1 O1 C13 C14 36.4(14) . . . . ?
P1 O1 C13 C18 -148.1(8) . . . . ?
O10 P2 O9 C25 -43.0(9) . . . . ?
O10 C31 C32 C33 -172.3(9) . . . . ?
O10 C31 C36 C35 170.6(10) . . . . ?
O2 P1 O1 C13 40.9(9) . . . . ?
O2 C19 C20 C21 174.8(8) . . . . ?
O2 C19 C24 C23 -173.7(8) . . . . ?
N2 Cu1 N3 C7 0(59) . . . . ?
N2 Cu1 N4 C8 -168.3(8) . . . . ?
N2 Cu1 N1 C1 -11.6(5) . . . . ?
N2 C2 C1 N1 -56.1(7) . . . . ?
N2 C2 C1 C6 -178.9(6) . . . . ?
N3 Cu1 N2 C2 178(100) . . . . ?
N3 Cu1 N4 C8 11.8(8) . . . . ?
N3 Cu1 N1 C1 168.3(5) . . . . ?
O3 P1 O2 C19 -34.3(9) . . . . ?
O3 P1 O1 C13 157.6(8) . . . . ?
O12 P2 O10 C31 176.6(7) . . . . ?
O12 P2 O9 C25 70.9(9) . . . . ?
O4 P1 O2 C19 -168.8(7) . . . . ?
O4 P1 O1 C13 -69.3(9) . . . . ?
O11 P2 O10 C31 42.7(8) . . . . ?
O11 P2 O9 C25 -160.0(8) . . . . ?
O1 P1 O2 C19 75.6(8) . . . . ?
O1 C13 C14 C15 177.9(9) . . . . ?
O1 C13 C18 C17 -178.9(10) . . . . ?
N6 C22 C23 C24 175.5(9) . . . . ?
N4 Cu1 N2 C2 160.3(5) . . . . ?
N4 Cu1 N3 C7 17.2(8) . . . . ?
N4 Cu1 N1 C1 -140(26) . . . . ?
N4 C8 C7 N3 49.8(14) . . . . ?
N4 C8 C7 C12 -161.4(17) . . . . ?
N4 C8 C9 C10 160.5(17) . . . . ?
O9 P2 O10 C31 -68.3(8) . . . . ?
O9 C25 C30 C29 177.8(9) . . . . ?
O9 C25 C26 C27 -178.2(11) . . . . ?
C19 C24 C23 C22 -1.8(13) . . . . ?
N1 Cu1 N2 C2 -19.0(5) . . . . ?
N1 Cu1 N3 C7 -163.5(8) . . . . ?
N1 Cu1 N4 C8 -40(27) . . . . ?
O8 N6 C22 C21 -2.2(15) . . . . ?
O8 N6 C22 C23 179.5(9) . . . . ?
C21 C22 C23 C24 -2.7(14) . . . . ?
O16 N8 C34 C35 -179.2(10) . . . . ?
O16 N8 C34 C33 4.6(13) . . . . ?
C25 C30 C29 C28 4.6(15) . . . . ?
C25 C26 C27 C28 -4(2) . . . . ?
C20 C19 C24 C23 5.4(13) . . . . ?
C20 C21 C22 N6 -174.2(9) . . . . ?
C20 C21 C22 C23 4.0(15) . . . . ?
C32 C31 C36 C35 -4.7(15) . . . . ?
C32 C33 C34 N8 175.4(8) . . . . ?
C32 C33 C34 C35 -0.6(15) . . . . ?
C13 C14 C15 C16 2.5(16) . . . . ?
C13 C18 C17 C16 -1.6(19) . . . . ?
C34 C35 C36 C31 3.6(17) . . . . ?
C34 C33 C32 C31 -0.6(14) . . . . ?
C22 C21 C20 C19 -0.7(14) . . . . ?
C6 C5 C4 C3 -55.2(12) . . . . ?
C36 C35 C34 N8 -176.8(9) . . . . ?
C36 C35 C34 C33 -0.8(15) . . . . ?
C36 C31 C32 C33 3.1(13) . . . . ?
O15 N8 C34 C35 0.9(14) . . . . ?
O15 N8 C34 C33 -175.3(9) . . . . ?
O7 N6 C22 C21 178.5(9) . . . . ?
O7 N6 C22 C23 0.2(14) . . . . ?
C14 C13 C18 C17 -3.2(17) . . . . ?
C30 C25 C26 C27 0.5(18) . . . . ?
C24 C19 C20 C21 -4.2(13) . . . . ?
C3 C2 C1 N1 -178.7(5) . . . . ?
C3 C2 C1 C6 58.5(7) . . . . ?
C2 C3 C4 C5 52.4(10) . . . . ?
C18 C13 C14 C15 2.7(16) . . . . ?
C11 C10 C9 C8 -39(3) . . . . ?
C11 C12 C7 N3 171.9(17) . . . . ?
C11 C12 C7 C8 32(3) . . . . ?
N5 C16 C15 C14 179.8(9) . . . . ?
N5 C16 C17 C18 179.9(10) . . . . ?
C10 C11 C12 C7 -34(3) . . . . ?
C1 C6 C5 C4 57.0(11) . . . . ?
C12 C11 C10 C9 35(3) . . . . ?
C26 C25 C30 C29 -0.8(15) . . . . ?
N7 C28 C29 C30 -179.4(9) . . . . ?
N7 C28 C27 C26 178.8(10) . . . . ?
C7 C8 C9 C10 34(3) . . . . ?
C15 C16 N5 O6 -171.0(12) . . . . ?
C15 C16 N5 O5 6.0(18) . . . . ?
C15 C16 C17 C18 7(2) . . . . ?
C29 C28 N7 O14 -12.8(17) . . . . ?
C29 C28 N7 O13 167.4(11) . . . . ?
C29 C28 C27 C26 7.7(19) . . . . ?
C27 C28 N7 O14 176.0(13) . . . . ?
C27 C28 N7 O13 -3.8(17) . . . . ?
C27 C28 C29 C30 -8.2(16) . . . . ?
C9 C8 C7 N3 -177.6(13) . . . . ?
C9 C8 C7 C12 -29(2) . . . . ?
C17 C16 N5 O6 16.0(19) . . . . ?
C17 C16 N5 O5 -167.0(13) . . . . ?
C17 C16 C15 C14 -7.5(18) . . . . ?
C5 C6 C1 N1 -179.7(7) . . . . ?
C5 C6 C1 C2 -60.9(8) . . . . ?
C4 C3 C2 N2 -174.2(7) . . . . ?
C4 C3 C2 C1 -53.6(9) . . . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_ss-ke-8h
_database_code_depnum_ccdc_archive 'CCDC 869026'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;
_audit_creation_date             2014-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H44 Cu N8 O16 P2'
_chemical_formula_sum            'C36 H44 Cu N8 O16 P2'
_chemical_formula_weight         970.27
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   6.5343(3)
_cell_length_b                   12.3708(6)
_cell_length_c                   13.0811(7)
_cell_angle_alpha                93.630(4)
_cell_angle_beta                 97.837(4)
_cell_angle_gamma                91.708(4)
_cell_volume                     1044.64(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5599
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.1685
_cell_measurement_theta_min      3.1430
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             503
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9666
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0069803000
_diffrn_orient_matrix_UB_12      0.0506383000
_diffrn_orient_matrix_UB_13      0.0276814000
_diffrn_orient_matrix_UB_21      0.0122811000
_diffrn_orient_matrix_UB_22      -0.0258924000
_diffrn_orient_matrix_UB_23      0.0471869000
_diffrn_orient_matrix_UB_31      0.1087429000
_diffrn_orient_matrix_UB_32      0.0084291000
_diffrn_orient_matrix_UB_33      0.0041144000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3027
_reflns_number_total             3675
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0590P)²+0.8138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1243
_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. 

_olex2_refinement_description

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C17(H17), C18(H18), C8(H8), C11(H11), C14(H14), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu -0.5000 0.0000 0.0000 0.04094(19) Uani 1 2 d . . S T
P1 P -0.25277(12) -0.08671(7) -0.20193(6) 0.0395(2) Uani 1 1 d . . . .
O3 O -0.2670(3) -0.07658(18) -0.32487(16) 0.0449(5) Uani 1 1 d . . . .
O1 O -0.4482(3) -0.05908(19) -0.16277(17) 0.0481(6) Uani 1 1 d . . . .
N4 N -0.9122(4) -0.1897(2) -0.6397(2) 0.0503(7) Uani 1 1 d . . . .
O4 O -0.0555(3) -0.0324(2) -0.15603(18) 0.0538(6) Uani 1 1 d . . . .
O2 O -0.2445(4) -0.21649(19) -0.19400(19) 0.0529(6) Uani 1 1 d . . . .
C13 C -0.4362(5) -0.1115(2) -0.3964(2) 0.0368(7) Uani 1 1 d . . . .
C16 C -0.7483(5) -0.1674(3) -0.5524(2) 0.0387(7) Uani 1 1 d . . . .
C15 C -0.5604(5) -0.2144(3) -0.5537(3) 0.0475(8) Uani 1 1 d . . . .
H15 H -0.5399 -0.2637 -0.6077 0.057 Uiso 1 1 calc . . R .
N3 N 0.2121(6) -0.5192(3) -0.3897(3) 0.0697(9) Uani 1 1 d . . . .
O7 O -1.0771(4) -0.1470(2) -0.6382(2) 0.0647(7) Uani 1 1 d . . . .
N1 N -0.3204(4) -0.1267(2) 0.0676(2) 0.0448(7) Uani 1 1 d . . . .
H1A H -0.2426 -0.1560 0.0221 0.054 Uiso 1 1 calc . . R .
H1B H -0.2360 -0.1000 0.1243 0.054 Uiso 1 1 calc . . R .
C12 C 0.0703(5) -0.2570(3) -0.2679(3) 0.0501(8) Uani 1 1 d . . . .
H12 H 0.1243 -0.1864 -0.2533 0.060 Uiso 1 1 calc . . R .
O5 O 0.3887(6) -0.4985(4) -0.3993(3) 0.1165(15) Uani 1 1 d . . . .
N2 N -0.7374(4) -0.1150(2) -0.0038(2) 0.0408(6) Uani 1 1 d . . . .
H2A H -0.8137 -0.0980 0.0469 0.049 Uiso 1 1 calc . . R .
H2B H -0.8202 -0.1160 -0.0648 0.049 Uiso 1 1 calc . . R .
O8 O -0.8741(4) -0.2505(3) -0.7116(2) 0.0828(10) Uani 1 1 d . . . .
C17 C -0.7851(5) -0.0969(3) -0.4717(2) 0.0421(8) Uani 1 1 d . . . .
H17 H -0.9157 -0.0694 -0.4703 0.051 Uiso 1 1 calc . . R .
C7 C -0.1207(5) -0.2858(3) -0.2421(2) 0.0420(7) Uani 1 1 d . . . .
C18 C -0.6275(5) -0.0675(3) -0.3932(2) 0.0428(8) Uani 1 1 d . . . .
H18 H -0.6491 -0.0188 -0.3389 0.051 Uiso 1 1 calc . . R .
C8 C -0.2005(6) -0.3895(3) -0.2634(3) 0.0623(10) Uani 1 1 d . . . .
H8 H -0.3285 -0.4083 -0.2447 0.075 Uiso 1 1 calc . . R .
C4 C -0.7204(7) -0.4102(4) 0.0583(4) 0.0783(13) Uani 1 1 d . . . .
H4A H -0.6788 -0.4439 -0.0042 0.094 Uiso 1 1 calc . . R .
H4B H -0.8243 -0.4577 0.0804 0.094 Uiso 1 1 calc . . R .
C1 C -0.4660(5) -0.2091(3) 0.0953(3) 0.0519(9) Uani 1 1 d . . . .
H1 H -0.5156 -0.1813 0.1589 0.062 Uiso 1 1 calc . . R .
C11 C 0.1798(5) -0.3339(3) -0.3154(3) 0.0537(9) Uani 1 1 d . . . .
H11 H 0.3095 -0.3160 -0.3326 0.064 Uiso 1 1 calc . . R .
C3 C -0.8119(6) -0.3043(3) 0.0352(3) 0.0603(10) Uani 1 1 d . . . .
H3A H -0.8733 -0.2763 0.0944 0.072 Uiso 1 1 calc . . R .
H3B H -0.9212 -0.3155 -0.0230 0.072 Uiso 1 1 calc . . R .
C14 C -0.4037(5) -0.1876(3) -0.4742(3) 0.0464(8) Uani 1 1 d . . . .
H14 H -0.2770 -0.2202 -0.4726 0.056 Uiso 1 1 calc . . R .
C5 C -0.5357(6) -0.3976(3) 0.1414(3) 0.0664(11) Uani 1 1 d . . . .
H5A H -0.4739 -0.4674 0.1497 0.080 Uiso 1 1 calc . . R .
H5B H -0.5808 -0.3738 0.2065 0.080 Uiso 1 1 calc . . R .
C10 C 0.0969(6) -0.4372(3) -0.3373(3) 0.0513(9) Uani 1 1 d . . . .
C6 C -0.3753(6) -0.3169(3) 0.1156(3) 0.0596(10) Uani 1 1 d . . . .
H6A H -0.2635 -0.3077 0.1728 0.072 Uiso 1 1 calc . . R .
H6B H -0.3183 -0.3448 0.0550 0.072 Uiso 1 1 calc . . R .
C9 C -0.0921(7) -0.4663(3) -0.3124(4) 0.0702(12) Uani 1 1 d . . . .
H9 H -0.1468 -0.5366 -0.3281 0.084 Uiso 1 1 calc . . R .
C2 C -0.6530(5) -0.2202(3) 0.0098(3) 0.0468(8) Uani 1 1 d . . . .
H2 H -0.6044 -0.2456 -0.0548 0.056 Uiso 1 1 calc . . R .
O6 O 0.1236(7) -0.6041(3) -0.4232(4) 0.1214(16) 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
Cu1 O1 2.280(2) 2_455 ?
Cu1 O1 2.280(2) . ?
Cu1 N1 2.149(3) . ?
Cu1 N1 2.149(3) 2_455 ?
Cu1 N2 2.067(3) . ?
Cu1 N2 2.067(3) 2_455 ?
P1 O3 1.611(2) . ?
P1 O1 1.480(2) . ?
P1 O4 1.470(2) . ?
P1 O2 1.617(2) . ?
O3 C13 1.387(3) . ?
N4 C16 1.462(4) . ?
N4 O7 1.216(4) . ?
N4 O8 1.223(4) . ?
O2 C7 1.378(4) . ?
C13 C18 1.383(4) . ?
C13 C14 1.384(4) . ?
C16 C15 1.375(4) . ?
C16 C17 1.378(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.374(4) . ?
N3 O5 1.200(5) . ?
N3 C10 1.472(5) . ?
N3 O6 1.210(5) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N1 C1 1.469(4) . ?
C12 H12 0.9300 . ?
C12 C7 1.379(5) . ?
C12 C11 1.376(5) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N2 C2 1.441(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(4) . ?
C7 C8 1.367(5) . ?
C18 H18 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.380(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.487(6) . ?
C4 C5 1.507(6) . ?
C1 H1 0.9800 . ?
C1 C6 1.499(5) . ?
C1 C2 1.536(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.370(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.531(5) . ?
C14 H14 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.512(5) . ?
C10 C9 1.363(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 H9 0.9300 . ?
C2 H2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.0 2_455 . ?
N1 Cu1 O1 88.03(10) 2_455 . ?
N1 Cu1 O1 91.97(10) . . ?
N1 Cu1 O1 91.97(10) 2_455 2_455 ?
N1 Cu1 O1 88.03(10) . 2_455 ?
N1 Cu1 N1 180.0 . 2_455 ?
N2 Cu1 O1 90.51(10) 2_455 2_455 ?
N2 Cu1 O1 89.49(10) . 2_455 ?
N2 Cu1 O1 90.51(10) . . ?
N2 Cu1 O1 89.49(10) 2_455 . ?
N2 Cu1 N1 82.08(10) 2_455 2_455 ?
N2 Cu1 N1 97.92(10) . 2_455 ?
N2 Cu1 N1 82.08(10) . . ?
N2 Cu1 N1 97.92(10) 2_455 . ?
N2 Cu1 N2 180.000(1) 2_455 . ?
O3 P1 O2 101.71(13) . . ?
O1 P1 O3 112.15(12) . . ?
O1 P1 O2 103.58(14) . . ?
O4 P1 O3 105.93(14) . . ?
O4 P1 O1 120.87(14) . . ?
O4 P1 O2 111.03(14) . . ?
C13 O3 P1 124.5(2) . . ?
P1 O1 Cu1 129.10(12) . . ?
O7 N4 C16 119.2(3) . . ?
O7 N4 O8 123.4(3) . . ?
O8 N4 C16 117.4(3) . . ?
C7 O2 P1 126.6(2) . . ?
C18 C13 O3 121.1(3) . . ?
C18 C13 C14 121.4(3) . . ?
C14 C13 O3 117.5(3) . . ?
C15 C16 N4 119.7(3) . . ?
C15 C16 C17 121.6(3) . . ?
C17 C16 N4 118.6(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 H15 120.4 . . ?
O5 N3 C10 118.7(4) . . ?
O5 N3 O6 122.6(4) . . ?
O6 N3 C10 118.6(4) . . ?
Cu1 N1 H1A 110.2 . . ?
Cu1 N1 H1B 110.2 . . ?
H1A N1 H1B 108.5 . . ?
C1 N1 Cu1 107.37(18) . . ?
C1 N1 H1A 110.2 . . ?
C1 N1 H1B 110.2 . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C7 119.1(3) . . ?
Cu1 N2 H2A 109.7 . . ?
Cu1 N2 H2B 109.7 . . ?
H2A N2 H2B 108.2 . . ?
C2 N2 Cu1 109.69(18) . . ?
C2 N2 H2A 109.7 . . ?
C2 N2 H2B 109.7 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
O2 C7 C12 124.6(3) . . ?
C8 C7 O2 114.8(3) . . ?
C8 C7 C12 120.6(3) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 C13 118.8(3) . . ?
C17 C18 H18 120.6 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
H4A C4 H4B 107.9 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C3 C4 C5 112.0(4) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
N1 C1 H1 107.4 . . ?
N1 C1 C6 114.8(3) . . ?
N1 C1 C2 108.1(3) . . ?
C6 C1 H1 107.4 . . ?
C6 C1 C2 111.4(3) . . ?
C2 C1 H1 107.4 . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C4 C3 C2 112.8(3) . . ?
H3A C3 H3B 107.8 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C4 C5 C6 111.9(3) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C11 C10 N3 119.8(3) . . ?
C9 C10 N3 118.6(4) . . ?
C9 C10 C11 121.6(3) . . ?
C1 C6 C5 111.5(3) . . ?
C1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
N2 C2 C1 108.9(3) . . ?
N2 C2 C3 112.9(3) . . ?
N2 C2 H2 108.1 . . ?
C1 C2 H2 108.1 . . ?
C3 C2 C1 110.5(3) . . ?
C3 C2 H2 108.1 . . ?

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
Cu1 N1 C1 C6 163.6(3) . . . . ?
Cu1 N1 C1 C2 38.5(3) . . . . ?
Cu1 N2 C2 C1 42.4(3) . . . . ?
Cu1 N2 C2 C3 165.5(2) . . . . ?
P1 O3 C13 C18 61.7(4) . . . . ?
P1 O3 C13 C14 -121.8(3) . . . . ?
P1 O2 C7 C12 28.9(5) . . . . ?
P1 O2 C7 C8 -151.5(3) . . . . ?
O3 P1 O1 Cu1 -156.13(15) . . . . ?
O3 P1 O2 C7 47.4(3) . . . . ?
O3 C13 C18 C17 173.6(3) . . . . ?
O3 C13 C14 C15 -172.0(3) . . . . ?
O1 Cu1 O1 P1 -91(5) 2_455 . . . ?
O1 Cu1 N1 C1 -103.4(2) . . . . ?
O1 Cu1 N1 C1 76.6(2) 2_455 . . . ?
O1 Cu1 N2 C2 75.4(2) . . . . ?
O1 Cu1 N2 C2 -104.6(2) 2_455 . . . ?
O1 P1 O3 C13 -41.9(3) . . . . ?
O1 P1 O2 C7 163.9(3) . . . . ?
N4 C16 C15 C14 176.1(3) . . . . ?
N4 C16 C17 C18 -174.4(3) . . . . ?
O4 P1 O3 C13 -175.7(2) . . . . ?
O4 P1 O1 Cu1 -30.1(3) . . . . ?
O4 P1 O2 C7 -64.9(3) . . . . ?
O2 P1 O3 C13 68.2(3) . . . . ?
O2 P1 O1 Cu1 94.98(19) . . . . ?
O2 C7 C8 C9 179.4(4) . . . . ?
C16 C15 C14 C13 -2.0(5) . . . . ?
C16 C17 C18 C13 -1.3(5) . . . . ?
C15 C16 C17 C18 3.9(5) . . . . ?
N3 C10 C9 C8 -179.9(4) . . . . ?
O7 N4 C16 C15 -179.4(3) . . . . ?
O7 N4 C16 C17 -1.1(5) . . . . ?
N1 Cu1 O1 P1 130.99(19) 2_455 . . . ?
N1 Cu1 O1 P1 -49.01(19) . . . . ?
N1 Cu1 N1 C1 -94(20) 2_455 . . . ?
N1 Cu1 N2 C2 163.5(2) 2_455 . . . ?
N1 Cu1 N2 C2 -16.5(2) . . . . ?
N1 C1 C6 C5 -178.8(3) . . . . ?
N1 C1 C2 N2 -54.8(4) . . . . ?
N1 C1 C2 C3 -179.3(3) . . . . ?
C12 C7 C8 C9 -1.0(6) . . . . ?
C12 C11 C10 N3 179.0(3) . . . . ?
C12 C11 C10 C9 -0.5(6) . . . . ?
O5 N3 C10 C11 10.4(6) . . . . ?
O5 N3 C10 C9 -170.1(4) . . . . ?
N2 Cu1 O1 P1 -131.11(19) . . . . ?
N2 Cu1 O1 P1 48.89(19) 2_455 . . . ?
N2 Cu1 N1 C1 -13.1(2) . . . . ?
N2 Cu1 N1 C1 166.9(2) 2_455 . . . ?
N2 Cu1 N2 C2 -118(82) 2_455 . . . ?
O8 N4 C16 C15 -0.1(5) . . . . ?
O8 N4 C16 C17 178.3(4) . . . . ?
C17 C16 C15 C14 -2.2(5) . . . . ?
C7 C12 C11 C10 0.7(6) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C18 C13 C14 C15 4.6(5) . . . . ?
C4 C3 C2 N2 -175.0(3) . . . . ?
C4 C3 C2 C1 -52.8(5) . . . . ?
C4 C5 C6 C1 55.4(5) . . . . ?
C11 C12 C7 O2 179.7(3) . . . . ?
C11 C12 C7 C8 0.1(5) . . . . ?
C11 C10 C9 C8 -0.4(7) . . . . ?
C3 C4 C5 C6 -54.0(5) . . . . ?
C14 C13 C18 C17 -2.9(5) . . . . ?
C5 C4 C3 C2 53.3(5) . . . . ?
C6 C1 C2 N2 178.1(3) . . . . ?
C6 C1 C2 C3 53.6(4) . . . . ?
C2 C1 C6 C5 -55.4(5) . . . . ?
O6 N3 C10 C11 -168.2(4) . . . . ?
O6 N3 C10 C9 11.3(6) . . . . ?

