#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:58:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179164 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/25/4312569.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4312569
loop_
_publ_author_name
'Lei Zhu'
'Osvaldo dos Santos'
'Chi Wan Koo'
'Marc Rybstein'
'Louise Pape'
'James W. Canary'
_publ_section_title
;
 Geometry-Dependent Phosphodiester Hydrolysis Catalyzed by Binuclear
 Copper Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7912
_journal_page_last               7920
_journal_paper_doi               10.1021/ic0340985
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'Cl O4, C30 H26 Cu N6 O8 P'
_chemical_formula_sum            'C30 H26 Cl Cu N6 O12 P'
_chemical_formula_weight         792.53
_chemical_name_common            02064
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.969(1)
_cell_angle_beta                 100.544(1)
_cell_angle_gamma                100.361(1)
_cell_formula_units_Z            2
_cell_length_a                   9.0338(7)
_cell_length_b                   10.3878(8)
_cell_length_c                   17.567(1)
_cell_measurement_reflns_used    3839
_cell_measurement_temperature    173(2)
_cell_volume                     1592.1(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19166
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.901804
_exptl_absorpt_correction_type   multiscans
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0399P)²+1.3080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                6392
_reflns_number_total             7254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0340985si20030129_074641_1.cif
_cod_data_source_block           02064
_cod_database_code               4312569
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.19512(2) 0.14481(2) 0.245153(12) 0.01935(7) Uani 1 1 d . . .
P1 P -0.28920(5) 0.41662(4) 0.16879(2) 0.01766(9) Uani 1 1 d . . .
O1 O -0.28208(16) 0.29420(12) 0.21087(8) 0.0263(3) Uani 1 1 d . . .
O2 O -0.43953(15) 0.44869(14) 0.13790(8) 0.0287(3) Uani 1 1 d . . .
O3 O -0.17981(15) 0.53561(12) 0.22482(7) 0.0242(3) Uani 1 1 d . . .
O4 O -0.18379(15) 0.41605(12) 0.10433(7) 0.0222(3) Uani 1 1 d . . .
O5 O 0.08442(18) 0.91832(16) -0.05358(9) 0.0402(4) Uani 1 1 d . . .
O6 O -0.15574(18) 0.90212(14) -0.10323(8) 0.0349(3) Uani 1 1 d . . .
O7 O -0.1223(3) 0.6709(3) 0.57710(10) 0.0702(6) Uani 1 1 d . . .
O8 O -0.3676(2) 0.6393(2) 0.54363(11) 0.0625(6) Uani 1 1 d . . .
N1 N -0.12532(17) -0.02206(14) 0.28055(8) 0.0201(3) Uani 1 1 d . . .
N2 N 0.03437(17) 0.21457(14) 0.25685(8) 0.0204(3) Uani 1 1 d . . .
N3 N -0.34535(17) 0.01702(14) 0.16683(9) 0.0213(3) Uani 1 1 d . . .
N4 N -0.25717(17) 0.13776(15) 0.35772(9) 0.0235(3) Uani 1 1 d . . .
N5 N -0.05039(19) 0.86379(16) -0.06107(9) 0.0271(3) Uani 1 1 d . . .
N6 N -0.2399(2) 0.64186(19) 0.52887(10) 0.0380(4) Uani 1 1 d . . .
C1 C 0.0376(2) 0.01103(18) 0.32011(11) 0.0247(4) Uani 1 1 d . . .
H1A H 0.0879 -0.0650 0.3147 0.030 Uiso 1 1 calc R . .
H1B H 0.0431 0.0300 0.3761 0.030 Uiso 1 1 calc R . .
C2 C 0.1209(2) 0.12771(17) 0.28627(10) 0.0210(3) Uani 1 1 d . . .
C3 C 0.2779(2) 0.14875(19) 0.28930(11) 0.0258(4) Uani 1 1 d . . .
H3A H 0.3359 0.0846 0.3086 0.031 Uiso 1 1 calc R . .
C4 C 0.3485(2) 0.2653(2) 0.26357(11) 0.0287(4) Uani 1 1 d . . .
H4A H 0.4558 0.2819 0.2647 0.034 Uiso 1 1 calc R . .
C5 C 0.2610(2) 0.35723(19) 0.23624(11) 0.0272(4) Uani 1 1 d . . .
H5A H 0.3076 0.4390 0.2201 0.033 Uiso 1 1 calc R . .
C6 C 0.1042(2) 0.32770(18) 0.23289(11) 0.0240(4) Uani 1 1 d . . .
H6A H 0.0437 0.3898 0.2129 0.029 Uiso 1 1 calc R . .
C7 C -0.1469(2) -0.10644(17) 0.20845(11) 0.0232(4) Uani 1 1 d . . .
H7A H -0.1432 -0.1982 0.2217 0.028 Uiso 1 1 calc R . .
H7B H -0.0642 -0.0758 0.1793 0.028 Uiso 1 1 calc R . .
C8 C -0.3005(2) -0.09850(17) 0.15976(10) 0.0217(3) Uani 1 1 d . . .
C9 C -0.3894(2) -0.20050(19) 0.11095(12) 0.0300(4) Uani 1 1 d . . .
H9A H -0.3571 -0.2822 0.1077 0.036 Uiso 1 1 calc R . .
C10 C -0.5263(3) -0.1812(2) 0.06693(13) 0.0347(5) Uani 1 1 d . . .
H10A H -0.5879 -0.2489 0.0319 0.042 Uiso 1 1 calc R . .
C11 C -0.5731(2) -0.0626(2) 0.07421(12) 0.0314(4) Uani 1 1 d . . .
H11A H -0.6673 -0.0481 0.0447 0.038 Uiso 1 1 calc R . .
C12 C -0.4803(2) 0.03423(18) 0.12520(11) 0.0264(4) Uani 1 1 d . . .
H12A H -0.5127 0.1153 0.1310 0.032 Uiso 1 1 calc R . .
C13 C -0.2236(2) -0.08306(17) 0.33426(11) 0.0239(4) Uani 1 1 d . . .
H13A H -0.1723 -0.1469 0.3651 0.029 Uiso 1 1 calc R . .
H13B H -0.3221 -0.1308 0.3040 0.029 Uiso 1 1 calc R . .
C14 C -0.2534(2) 0.02023(18) 0.38788(11) 0.0228(4) Uani 1 1 d . . .
C15 C -0.2807(2) -0.0052(2) 0.46175(12) 0.0321(4) Uani 1 1 d . . .
H15A H -0.2763 -0.0890 0.4820 0.039 Uiso 1 1 calc R . .
C16 C -0.3149(3) 0.0945(2) 0.50559(12) 0.0360(5) Uani 1 1 d . . .
H16A H -0.3345 0.0799 0.5564 0.043 Uiso 1 1 calc R . .
C17 C -0.3201(2) 0.2156(2) 0.47407(12) 0.0328(4) Uani 1 1 d . . .
H17A H -0.3440 0.2849 0.5027 0.039 Uiso 1 1 calc R . .
C18 C -0.2899(2) 0.23350(19) 0.40042(11) 0.0283(4) Uani 1 1 d . . .
H18A H -0.2924 0.3167 0.3791 0.034 Uiso 1 1 calc R . .
C19 C -0.1531(2) 0.52856(17) 0.06279(10) 0.0203(3) Uani 1 1 d . . .
C20 C -0.0129(2) 0.61148(19) 0.08552(11) 0.0260(4) Uani 1 1 d . . .
H20A H 0.0587 0.5926 0.1287 0.031 Uiso 1 1 calc R . .
C21 C 0.0219(2) 0.72233(19) 0.04458(11) 0.0273(4) Uani 1 1 d . . .
H21A H 0.1178 0.7802 0.0587 0.033 Uiso 1 1 calc R . .
C22 C -0.0863(2) 0.74660(18) -0.01740(10) 0.0227(4) Uani 1 1 d . . .
C23 C -0.2277(2) 0.66485(18) -0.04002(10) 0.0227(3) Uani 1 1 d . . .
H23A H -0.3003 0.6850 -0.0823 0.027 Uiso 1 1 calc R . .
C24 C -0.2610(2) 0.55316(18) 0.00041(10) 0.0226(3) Uani 1 1 d . . .
H24A H -0.3561 0.4944 -0.0144 0.027 Uiso 1 1 calc R . .
C25 C -0.2004(2) 0.55882(16) 0.29959(10) 0.0203(3) Uani 1 1 d . . .
C26 C -0.0689(2) 0.58257(19) 0.35701(11) 0.0268(4) Uani 1 1 d . . .
H26A H 0.0286 0.5801 0.3446 0.032 Uiso 1 1 calc R . .
C27 C -0.0826(2) 0.6097(2) 0.43235(11) 0.0293(4) Uani 1 1 d . . .
H27A H 0.0057 0.6273 0.4724 0.035 Uiso 1 1 calc R . .
C28 C -0.2267(2) 0.61093(18) 0.44883(10) 0.0260(4) Uani 1 1 d . . .
C29 C -0.3581(2) 0.58775(18) 0.39219(11) 0.0260(4) Uani 1 1 d . . .
H29A H -0.4555 0.5890 0.4050 0.031 Uiso 1 1 calc R . .
C30 C -0.3443(2) 0.56251(17) 0.31596(11) 0.0231(4) Uani 1 1 d . . .
H30A H -0.4323 0.5480 0.2757 0.028 Uiso 1 1 calc R . .
Cl1 Cl 0.31076(5) -0.25440(5) 0.28155(3) 0.03076(11) Uani 1 1 d . . .
O9 O 0.2994(2) -0.3462(2) 0.34195(10) 0.0500(4) Uani 1 1 d . . .
O10 O 0.3712(3) -0.3096(2) 0.22185(11) 0.0601(6) Uani 1 1 d . . .
O11 O 0.4092(2) -0.13532(19) 0.31484(13) 0.0621(5) Uani 1 1 d . . .
O12 O 0.16141(19) -0.22890(19) 0.25060(11) 0.0510(5) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 N1 174.27(6) . . ?
O1 Cu1 N3 94.40(6) . . ?
N1 Cu1 N3 81.51(6) . . ?
O1 Cu1 N2 102.45(6) . . ?
N1 Cu1 N2 83.28(6) . . ?
N3 Cu1 N2 132.48(6) . . ?
O1 Cu1 N4 97.63(6) . . ?
N1 Cu1 N4 80.31(6) . . ?
N3 Cu1 N4 111.86(6) . . ?
N2 Cu1 N4 109.45(6) . . ?
O2 P1 O1 118.86(8) . . ?
O2 P1 O4 112.97(7) . . ?
O1 P1 O4 106.78(7) . . ?
O2 P1 O3 111.52(8) . . ?
O1 P1 O3 107.06(8) . . ?
O4 P1 O3 97.36(7) . . ?
P1 O1 Cu1 154.93(9) . . ?
C25 O3 P1 121.39(11) . . ?
C19 O4 P1 118.96(11) . . ?
C1 N1 C13 110.88(14) . . ?
C1 N1 C7 112.33(14) . . ?
C13 N1 C7 111.21(14) . . ?
C1 N1 Cu1 108.56(11) . . ?
C13 N1 Cu1 108.42(11) . . ?
C7 N1 Cu1 105.19(10) . . ?
C6 N2 C2 118.52(15) . . ?
C6 N2 Cu1 128.07(12) . . ?
C2 N2 Cu1 113.12(12) . . ?
C8 N3 C12 119.18(16) . . ?
C8 N3 Cu1 112.86(12) . . ?
C12 N3 Cu1 127.93(12) . . ?
C18 N4 C14 118.78(16) . . ?
C18 N4 Cu1 129.20(13) . . ?
C14 N4 Cu1 111.93(12) . . ?
O6 N5 O5 123.29(17) . . ?
O6 N5 C22 118.54(16) . . ?
O5 N5 C22 118.16(16) . . ?
O7 N6 O8 123.3(2) . . ?
O7 N6 C28 118.0(2) . . ?
O8 N6 C28 118.65(19) . . ?
N1 C1 C2 110.99(14) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C3 122.22(17) . . ?
N2 C2 C1 115.41(15) . . ?
C3 C2 C1 122.26(16) . . ?
C2 C3 C4 118.70(17) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C5 C4 C3 119.27(17) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 118.72(18) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
N2 C6 C5 122.49(17) . . ?
N2 C6 H6A 118.8 . . ?
C5 C6 H6A 118.8 . . ?
N1 C7 C8 108.21(14) . . ?
N1 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
N1 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N3 C8 C9 121.85(17) . . ?
N3 C8 C7 114.66(15) . . ?
C9 C8 C7 123.48(16) . . ?
C10 C9 C8 118.70(18) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C9 C10 C11 119.61(18) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C12 C11 C10 118.73(19) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
N3 C12 C11 121.90(18) . . ?
N3 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
N1 C13 C14 110.41(14) . . ?
N1 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N4 C14 C15 122.30(18) . . ?
N4 C14 C13 115.02(15) . . ?
C15 C14 C13 122.64(17) . . ?
C14 C15 C16 118.54(19) . . ?
C14 C15 H15A 120.7 . . ?
C16 C15 H15A 120.7 . . ?
C17 C16 C15 119.07(19) . . ?
C17 C16 H16A 120.5 . . ?
C15 C16 H16A 120.5 . . ?
C18 C17 C16 118.85(19) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
N4 C18 C17 122.45(19) . . ?
N4 C18 H18A 118.8 . . ?
C17 C18 H18A 118.8 . . ?
C20 C19 C24 122.08(16) . . ?
C20 C19 O4 117.95(16) . . ?
C24 C19 O4 119.97(16) . . ?
C19 C20 C21 119.24(17) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
C22 C21 C20 118.42(17) . . ?
C22 C21 H21A 120.8 . . ?
C20 C21 H21A 120.8 . . ?
C21 C22 C23 122.71(17) . . ?
C21 C22 N5 118.74(16) . . ?
C23 C22 N5 118.55(16) . . ?
C24 C23 C22 118.62(16) . . ?
C24 C23 H23A 120.7 . . ?
C22 C23 H23A 120.7 . . ?
C23 C24 C19 118.92(16) . . ?
C23 C24 H24A 120.5 . . ?
C19 C24 H24A 120.5 . . ?
O3 C25 C30 121.62(16) . . ?
O3 C25 C26 116.49(16) . . ?
C30 C25 C26 121.86(17) . . ?
C27 C26 C25 118.85(17) . . ?
C27 C26 H26A 120.6 . . ?
C25 C26 H26A 120.6 . . ?
C26 C27 C28 119.21(18) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C29 C28 C27 122.40(17) . . ?
C29 C28 N6 118.75(18) . . ?
C27 C28 N6 118.83(18) . . ?
C28 C29 C30 118.51(17) . . ?
C28 C29 H29A 120.7 . . ?
C30 C29 H29A 120.7 . . ?
C25 C30 C29 119.15(17) . . ?
C25 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
O10 Cl1 O12 109.72(12) . . ?
O10 Cl1 O11 110.87(13) . . ?
O12 Cl1 O11 109.68(11) . . ?
O10 Cl1 O9 109.07(11) . . ?
O12 Cl1 O9 109.17(11) . . ?
O11 Cl1 O9 108.30(13) . . ?
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 1.9196(13) . ?
Cu1 N1 2.0187(14) . ?
Cu1 N3 2.0258(15) . ?
Cu1 N2 2.0406(15) . ?
Cu1 N4 2.1508(16) . ?
P1 O2 1.4659(13) . ?
P1 O1 1.4871(13) . ?
P1 O4 1.6079(13) . ?
P1 O3 1.6238(13) . ?
O3 C25 1.383(2) . ?
O4 C19 1.401(2) . ?
O5 N5 1.230(2) . ?
O6 N5 1.225(2) . ?
O7 N6 1.218(3) . ?
O8 N6 1.224(3) . ?
N1 C1 1.484(2) . ?
N1 C13 1.485(2) . ?
N1 C7 1.490(2) . ?
N2 C6 1.343(2) . ?
N2 C2 1.347(2) . ?
N3 C8 1.345(2) . ?
N3 C12 1.345(2) . ?
N4 C18 1.342(2) . ?
N4 C14 1.343(2) . ?
N5 C22 1.469(2) . ?
N6 C28 1.468(2) . ?
C1 C2 1.500(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.386(2) . ?
C3 C4 1.387(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.508(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.384(3) . ?
C9 C10 1.383(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.508(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.386(3) . ?
C15 C16 1.392(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.385(3) . ?
C19 C24 1.387(2) . ?
C20 C21 1.387(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.387(2) . ?
C23 C24 1.386(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.389(2) . ?
C25 C26 1.392(3) . ?
C26 C27 1.381(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.384(3) . ?
C29 C30 1.392(3) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
Cl1 O10 1.4242(17) . ?
Cl1 O12 1.4322(16) . ?
Cl1 O11 1.4328(18) . ?
Cl1 O9 1.4437(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
O2 P1 O1 Cu1 149.1(2) . . . . ?
O4 P1 O1 Cu1 20.0(2) . . . . ?
O3 P1 O1 Cu1 -83.5(2) . . . . ?
N1 Cu1 O1 P1 -146.3(5) . . . . ?
N3 Cu1 O1 P1 -102.1(2) . . . . ?
N2 Cu1 O1 P1 33.2(2) . . . . ?
N4 Cu1 O1 P1 145.2(2) . . . . ?
O2 P1 O3 C25 76.31(15) . . . . ?
O1 P1 O3 C25 -55.27(15) . . . . ?
O4 P1 O3 C25 -165.40(13) . . . . ?
O2 P1 O4 C19 55.93(14) . . . . ?
O1 P1 O4 C19 -171.59(12) . . . . ?
O3 P1 O4 C19 -61.23(13) . . . . ?
O1 Cu1 N1 C1 -160.6(6) . . . . ?
N3 Cu1 N1 C1 154.71(12) . . . . ?
N2 Cu1 N1 C1 19.87(11) . . . . ?
N4 Cu1 N1 C1 -91.25(12) . . . . ?
O1 Cu1 N1 C13 -40.0(6) . . . . ?
N3 Cu1 N1 C13 -84.76(12) . . . . ?
N2 Cu1 N1 C13 140.40(12) . . . . ?
N4 Cu1 N1 C13 29.28(11) . . . . ?
O1 Cu1 N1 C7 79.0(6) . . . . ?
N3 Cu1 N1 C7 34.29(11) . . . . ?
N2 Cu1 N1 C7 -100.55(11) . . . . ?
N4 Cu1 N1 C7 148.33(11) . . . . ?
O1 Cu1 N2 C6 -10.91(16) . . . . ?
N1 Cu1 N2 C6 169.05(16) . . . . ?
N3 Cu1 N2 C6 97.08(16) . . . . ?
N4 Cu1 N2 C6 -113.74(15) . . . . ?
O1 Cu1 N2 C2 175.49(12) . . . . ?
N1 Cu1 N2 C2 -4.55(12) . . . . ?
N3 Cu1 N2 C2 -76.52(14) . . . . ?
N4 Cu1 N2 C2 72.66(13) . . . . ?
O1 Cu1 N3 C8 165.28(12) . . . . ?
N1 Cu1 N3 C8 -18.75(12) . . . . ?
N2 Cu1 N3 C8 53.96(15) . . . . ?
N4 Cu1 N3 C8 -94.67(13) . . . . ?
O1 Cu1 N3 C12 -16.75(16) . . . . ?
N1 Cu1 N3 C12 159.21(16) . . . . ?
N2 Cu1 N3 C12 -128.07(15) . . . . ?
N4 Cu1 N3 C12 83.29(16) . . . . ?
O1 Cu1 N4 C18 -22.44(17) . . . . ?
N1 Cu1 N4 C18 162.97(17) . . . . ?
N3 Cu1 N4 C18 -120.32(16) . . . . ?
N2 Cu1 N4 C18 83.70(17) . . . . ?
O1 Cu1 N4 C14 161.05(12) . . . . ?
N1 Cu1 N4 C14 -13.54(12) . . . . ?
N3 Cu1 N4 C14 63.16(13) . . . . ?
N2 Cu1 N4 C14 -92.81(13) . . . . ?
C13 N1 C1 C2 -150.22(15) . . . . ?
C7 N1 C1 C2 84.66(18) . . . . ?
Cu1 N1 C1 C2 -31.22(17) . . . . ?
C6 N2 C2 C3 -3.0(3) . . . . ?
Cu1 N2 C2 C3 171.29(14) . . . . ?
C6 N2 C2 C1 173.25(16) . . . . ?
Cu1 N2 C2 C1 -12.48(19) . . . . ?
N1 C1 C2 N2 29.6(2) . . . . ?
N1 C1 C2 C3 -154.22(17) . . . . ?
N2 C2 C3 C4 2.3(3) . . . . ?
C1 C2 C3 C4 -173.70(17) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C2 N2 C6 C5 1.0(3) . . . . ?
Cu1 N2 C6 C5 -172.29(14) . . . . ?
C4 C5 C6 N2 1.6(3) . . . . ?
C1 N1 C7 C8 -161.80(14) . . . . ?
C13 N1 C7 C8 73.26(17) . . . . ?
Cu1 N1 C7 C8 -43.90(15) . . . . ?
C12 N3 C8 C9 -0.2(3) . . . . ?
Cu1 N3 C8 C9 178.01(14) . . . . ?
C12 N3 C8 C7 179.42(16) . . . . ?
Cu1 N3 C8 C7 -2.42(19) . . . . ?
N1 C7 C8 N3 31.5(2) . . . . ?
N1 C7 C8 C9 -148.95(17) . . . . ?
N3 C8 C9 C10 1.7(3) . . . . ?
C7 C8 C9 C10 -177.87(18) . . . . ?
C8 C9 C10 C11 -1.8(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C8 N3 C12 C11 -1.2(3) . . . . ?
Cu1 N3 C12 C11 -179.07(14) . . . . ?
C10 C11 C12 N3 1.0(3) . . . . ?
C1 N1 C13 C14 78.22(18) . . . . ?
C7 N1 C13 C14 -156.04(14) . . . . ?
Cu1 N1 C13 C14 -40.86(16) . . . . ?
C18 N4 C14 C15 -0.6(3) . . . . ?
Cu1 N4 C14 C15 176.34(15) . . . . ?
C18 N4 C14 C13 177.04(16) . . . . ?
Cu1 N4 C14 C13 -6.05(19) . . . . ?
N1 C13 C14 N4 31.0(2) . . . . ?
N1 C13 C14 C15 -151.41(18) . . . . ?
N4 C14 C15 C16 0.7(3) . . . . ?
C13 C14 C15 C16 -176.72(19) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C14 N4 C18 C17 -0.1(3) . . . . ?
Cu1 N4 C18 C17 -176.44(15) . . . . ?
C16 C17 C18 N4 0.7(3) . . . . ?
P1 O4 C19 C20 100.28(17) . . . . ?
P1 O4 C19 C24 -80.49(18) . . . . ?
C24 C19 C20 C21 -0.4(3) . . . . ?
O4 C19 C20 C21 178.79(16) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C20 C21 C22 N5 -179.99(17) . . . . ?
O6 N5 C22 C21 -163.18(18) . . . . ?
O5 N5 C22 C21 17.1(3) . . . . ?
O6 N5 C22 C23 16.7(2) . . . . ?
O5 N5 C22 C23 -163.03(18) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
N5 C22 C23 C24 179.05(16) . . . . ?
C22 C23 C24 C19 1.2(3) . . . . ?
C20 C19 C24 C23 -0.5(3) . . . . ?
O4 C19 C24 C23 -179.72(15) . . . . ?
P1 O3 C25 C30 -47.3(2) . . . . ?
P1 O3 C25 C26 134.82(15) . . . . ?
O3 C25 C26 C27 178.33(16) . . . . ?
C30 C25 C26 C27 0.4(3) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
C26 C27 C28 N6 -179.07(18) . . . . ?
O7 N6 C28 C29 -175.0(2) . . . . ?
O8 N6 C28 C29 3.9(3) . . . . ?
O7 N6 C28 C27 3.2(3) . . . . ?
O8 N6 C28 C27 -178.0(2) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
N6 C28 C29 C30 178.02(17) . . . . ?
O3 C25 C30 C29 -179.28(16) . . . . ?
C26 C25 C30 C29 -1.5(3) . . . . ?
C28 C29 C30 C25 1.3(3) . . . . ?
