#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:40:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180150 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104735.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_7104735
loop_
_publ_author_name
'Sabiah, Shahulhameed'
'Varghese, Babu'
'Murthy, Narasimha N'
_publ_section_title
;
 First hexanuclear copper(II) pyrophosphate through hydrolysis of
 phosphodiester with a dicopper complex.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5636
_journal_page_last               5638
_journal_paper_doi               10.1039/b910094f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C56 H55 Cl2 Cu2 N6 O14 P'
_chemical_formula_weight         1265.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4129(3)
_cell_length_b                   26.9168(5)
_cell_length_c                   14.6457(3)
_cell_measurement_reflns_used    9675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.4
_cell_volume                     5625.47(19)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'ORTEP2 (WinGX)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (WinGX)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64588
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         9880
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0447
_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)+(0.0727P)²+7.3065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                8432
_reflns_number_total             9880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910094f.txt
_cod_data_source_block           615836
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7104735
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'
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
C1 C 0.3381(2) 0.16703(12) 0.0161(2) 0.0285(7) Uani 1 1 d . . .
H1A H 0.3662 0.1673 0.0803 0.034 Uiso 1 1 calc R . .
H1B H 0.3883 0.1708 -0.0211 0.034 Uiso 1 1 calc R . .
C2 C 0.2733(2) 0.21109(12) -0.0009(2) 0.0307(7) Uani 1 1 d . . .
C3 C 0.2822(3) 0.24414(14) -0.0721(3) 0.0400(9) Uani 1 1 d . . .
H3 H 0.3231 0.2369 -0.1140 0.048 Uiso 1 1 calc R . .
C4 C 0.2312(3) 0.28747(15) -0.0811(3) 0.0513(11) Uani 1 1 d . . .
H4 H 0.2380 0.3094 -0.1288 0.062 Uiso 1 1 calc R . .
C5 C 0.1703(3) 0.29836(15) -0.0197(3) 0.0524(11) Uani 1 1 d . . .
H5 H 0.1360 0.3277 -0.0259 0.063 Uiso 1 1 calc R . .
C6 C 0.1597(3) 0.26605(14) 0.0510(3) 0.0450(10) Uani 1 1 d . . .
H6 H 0.1182 0.2738 0.0921 0.054 Uiso 1 1 calc R . .
C7 C 0.2104(3) 0.22182(13) 0.0616(2) 0.0332(8) Uani 1 1 d . . .
C8 C 0.1979(3) 0.18665(14) 0.1369(2) 0.0338(8) Uani 1 1 d . . .
C9 C 0.1909(3) 0.20396(16) 0.2254(3) 0.0450(10) Uani 1 1 d . . .
H9 H 0.1932 0.2379 0.2371 0.054 Uiso 1 1 calc R . .
C10 C 0.1805(3) 0.17120(18) 0.2960(3) 0.0529(11) Uani 1 1 d . . .
H10 H 0.1755 0.1832 0.3547 0.063 Uiso 1 1 calc R . .
C11 C 0.1776(3) 0.12076(18) 0.2794(3) 0.0502(11) Uani 1 1 d . . .
H11 H 0.1719 0.0987 0.3273 0.060 Uiso 1 1 calc R . .
C12 C 0.1829(3) 0.10276(14) 0.1918(3) 0.0388(9) Uani 1 1 d . . .
H12 H 0.1793 0.0687 0.1808 0.047 Uiso 1 1 calc R . .
C13 C 0.1937(2) 0.13527(13) 0.1196(2) 0.0316(8) Uani 1 1 d . . .
C14 C 0.1965(2) 0.11592(13) 0.0236(2) 0.0300(7) Uani 1 1 d . . .
H14A H 0.1737 0.0820 0.0201 0.036 Uiso 1 1 calc R . .
H14B H 0.1543 0.1356 -0.0195 0.036 Uiso 1 1 calc R . .
C15 C 0.3526(2) 0.07856(12) 0.0470(2) 0.0286(7) Uani 1 1 d . . .
H15A H 0.3188 0.0473 0.0463 0.034 Uiso 1 1 calc R . .
H15B H 0.3693 0.0889 0.1107 0.034 Uiso 1 1 calc R . .
C16 C 0.4394(2) 0.07195(11) 0.0028(2) 0.0264(7) Uani 1 1 d . . .
C17 C 0.5266(3) 0.06104(13) 0.0510(2) 0.0340(8) Uani 1 1 d . . .
H17 H 0.5342 0.0573 0.1148 0.041 Uiso 1 1 calc R . .
C18 C 0.6019(3) 0.05580(14) 0.0034(3) 0.0379(9) Uani 1 1 d . . .
H18 H 0.6611 0.0486 0.0348 0.045 Uiso 1 1 calc R . .
C19 C 0.5889(3) 0.06134(14) -0.0912(3) 0.0361(8) Uani 1 1 d . . .
H19 H 0.6388 0.0577 -0.1245 0.043 Uiso 1 1 calc R . .
C20 C 0.5004(2) 0.07238(13) -0.1353(2) 0.0296(7) Uani 1 1 d . . .
H20 H 0.4915 0.0763 -0.1990 0.036 Uiso 1 1 calc R . .
C21 C 0.3609(2) -0.03014(12) -0.2848(2) 0.0245(7) Uani 1 1 d . . .
H21A H 0.3149 -0.0423 -0.2478 0.029 Uiso 1 1 calc R . .
H21B H 0.3949 -0.0032 -0.2511 0.029 Uiso 1 1 calc R . .
C22 C 0.4290(2) -0.07164(12) -0.2968(2) 0.0272(7) Uani 1 1 d . . .
C23 C 0.4093(3) -0.12033(13) -0.2720(2) 0.0354(8) Uani 1 1 d . . .
H23 H 0.3524 -0.1275 -0.2519 0.042 Uiso 1 1 calc R . .
C24 C 0.4737(3) -0.15798(15) -0.2772(3) 0.0484(10) Uani 1 1 d . . .
H24 H 0.4599 -0.1902 -0.2607 0.058 Uiso 1 1 calc R . .
C25 C 0.5581(3) -0.14774(16) -0.3068(3) 0.0512(11) Uani 1 1 d . . .
H25 H 0.6012 -0.1731 -0.3104 0.061 Uiso 1 1 calc R . .
C26 C 0.5790(3) -0.09980(16) -0.3314(3) 0.0433(9) Uani 1 1 d . . .
H26 H 0.6361 -0.0934 -0.3519 0.052 Uiso 1 1 calc R . .
C27 C 0.5156(2) -0.06080(13) -0.3259(2) 0.0304(7) Uani 1 1 d . . .
C28 C 0.5389(2) -0.00876(14) -0.3456(2) 0.0310(8) Uani 1 1 d . . .
C29 C 0.6275(3) 0.01053(16) -0.3123(3) 0.0389(9) Uani 1 1 d . . .
H29 H 0.6727 -0.0100 -0.2803 0.047 Uiso 1 1 calc R . .
C30 C 0.6485(3) 0.05954(17) -0.3265(3) 0.0467(10) Uani 1 1 d . . .
H30 H 0.7076 0.0718 -0.3039 0.056 Uiso 1 1 calc R . .
C31 C 0.5827(3) 0.09048(16) -0.3738(3) 0.0462(10) Uani 1 1 d . . .
H31 H 0.5970 0.1237 -0.3825 0.055 Uiso 1 1 calc R . .
C32 C 0.4947(3) 0.07199(14) -0.4088(3) 0.0364(8) Uani 1 1 d . . .
H32 H 0.4508 0.0929 -0.4418 0.044 Uiso 1 1 calc R . .
C33 C 0.4718(2) 0.02258(13) -0.3949(2) 0.0284(7) Uani 1 1 d . . .
C34 C 0.3794(2) 0.00167(13) -0.4395(2) 0.0276(7) Uani 1 1 d . . .
H34A H 0.3914 -0.0284 -0.4723 0.033 Uiso 1 1 calc R . .
H34B H 0.3505 0.0254 -0.4846 0.033 Uiso 1 1 calc R . .
C35 C 0.2431(2) -0.04775(12) -0.4166(2) 0.0298(7) Uani 1 1 d . . .
H35A H 0.2110 -0.0629 -0.3697 0.036 Uiso 1 1 calc R . .
H35B H 0.2762 -0.0737 -0.4448 0.036 Uiso 1 1 calc R . .
C36 C 0.1730(2) -0.02379(13) -0.4883(2) 0.0285(7) Uani 1 1 d . . .
C37 C 0.1288(3) -0.04817(15) -0.5651(3) 0.0390(9) Uani 1 1 d . . .
H37 H 0.1436 -0.0810 -0.5762 0.047 Uiso 1 1 calc R . .
C38 C 0.0622(3) -0.02327(16) -0.6253(3) 0.0421(9) Uani 1 1 d . . .
H38 H 0.0314 -0.0391 -0.6773 0.051 Uiso 1 1 calc R . .
C39 C 0.0423(2) 0.02531(16) -0.6069(2) 0.0391(9) Uani 1 1 d . . .
H39 H -0.0020 0.0428 -0.6468 0.047 Uiso 1 1 calc R . .
C40 C 0.0886(2) 0.04820(14) -0.5285(2) 0.0321(8) Uani 1 1 d . . .
H40 H 0.0745 0.0810 -0.5161 0.038 Uiso 1 1 calc R . .
C41 C 0.1377(3) 0.22609(15) -0.3699(3) 0.0430(9) Uani 1 1 d . . .
C42 C 0.0720(3) 0.21377(17) -0.4445(3) 0.0551(11) Uani 1 1 d . . .
H42 H 0.0399 0.1837 -0.4465 0.066 Uiso 1 1 calc R . .
C43 C 0.0555(4) 0.2474(2) -0.5157(4) 0.0647(13) Uani 1 1 d . . .
H43 H 0.0113 0.2399 -0.5664 0.078 Uiso 1 1 calc R . .
C44 C 0.1028(4) 0.2916(2) -0.5137(4) 0.0741(16) Uani 1 1 d . . .
H44 H 0.0913 0.3135 -0.5631 0.089 Uiso 1 1 calc R . .
C45 C 0.1670(4) 0.3034(2) -0.4389(4) 0.0740(15) Uani 1 1 d . . .
H45 H 0.1981 0.3338 -0.4367 0.089 Uiso 1 1 calc R . .
C46 C 0.1853(4) 0.27053(17) -0.3671(4) 0.0581(12) Uani 1 1 d . . .
H46 H 0.2297 0.2782 -0.3167 0.070 Uiso 1 1 calc R . .
C47 C -0.0333(3) 0.16855(14) -0.2181(3) 0.0431(9) Uani 1 1 d . . .
C48 C -0.1292(3) 0.15953(19) -0.2303(4) 0.0598(12) Uani 1 1 d . . .
H48 H -0.1560 0.1387 -0.2775 0.072 Uiso 1 1 calc R . .
C49 C -0.1839(4) 0.1815(2) -0.1724(5) 0.0757(16) Uani 1 1 d . . .
H49 H -0.2481 0.1755 -0.1804 0.091 Uiso 1 1 calc R . .
C50 C -0.1451(4) 0.2123(2) -0.1026(5) 0.0749(16) Uani 1 1 d . . .
H50 H -0.1827 0.2270 -0.0635 0.090 Uiso 1 1 calc R . .
C51 C -0.0502(3) 0.22139(18) -0.0907(4) 0.0606(12) Uani 1 1 d . . .
H51 H -0.0241 0.2423 -0.0435 0.073 Uiso 1 1 calc R . .
C52 C 0.0070(3) 0.19973(15) -0.1483(3) 0.0490(10) Uani 1 1 d . . .
H52 H 0.0711 0.2060 -0.1403 0.059 Uiso 1 1 calc R . .
C53 C 0.9502(4) 0.0775(2) 0.9548(4) 0.0679(14) Uani 1 1 d D . .
C54 C 0.8733(3) 0.04837(18) 0.9095(4) 0.0573(12) Uani 1 1 d . . .
C55 C 0.9455(5) 0.1517(2) 0.1801(5) 0.087(2) Uani 1 1 d D . .
C56 C 0.9295(5) 0.1425(2) 0.2748(7) 0.091(2) Uani 1 1 d . . .
N1 N 0.29206(19) 0.11711(10) -0.00505(18) 0.0249(6) Uani 1 1 d . . .
N2 N 0.42640(19) 0.07768(10) -0.08940(18) 0.0260(6) Uani 1 1 d . . .
N3 N 0.31087(18) -0.01025(10) -0.37353(17) 0.0231(6) Uani 1 1 d . . .
N4 N 0.15310(18) 0.02393(10) -0.47036(18) 0.0265(6) Uani 1 1 d . . .
N5 N 0.8129(3) 0.0255(2) 0.8742(4) 0.0864(15) Uani 1 1 d . . .
N6 N 0.9158(5) 0.1349(2) 0.3483(6) 0.124(3) Uani 1 1 d . . .
O1 O 0.31697(16) 0.08004(8) -0.26419(15) 0.0264(5) Uani 1 1 d D . .
O2 O 0.17382(17) 0.12729(9) -0.18247(16) 0.0346(6) Uani 1 1 d . . .
O3 O 0.13955(18) 0.10823(9) -0.35467(18) 0.0402(6) Uani 1 1 d . . .
O4 O 0.01678(19) 0.14366(10) -0.27909(19) 0.0447(7) Uani 1 1 d . . .
O5 O 0.1596(2) 0.19599(10) -0.29205(18) 0.0448(6) Uani 1 1 d . . .
O6 O 0.2261(2) 0.02072(10) -0.10967(18) 0.0503(8) Uani 1 1 d . . .
O7 O 0.14629(17) 0.00246(10) -0.25635(17) 0.0399(6) Uani 1 1 d . . .
O8 O 0.1844(2) -0.06035(10) -0.1471(2) 0.0581(8) Uani 1 1 d . . .
O9 O 0.0678(2) -0.00306(19) -0.1290(3) 0.0931(15) Uani 1 1 d . . .
O10 O 0.5502(3) 0.1946(3) 0.7463(4) 0.148(3) Uani 1 1 d . . .
O11 O 0.4244(7) 0.24863(17) 0.7465(5) 0.183(4) Uani 1 1 d . . .
O12 O 0.4107(4) 0.17235(16) 0.7881(5) 0.137(3) Uani 1 1 d . . .
O13 O 0.4227(6) 0.1876(4) 0.6381(5) 0.243(6) Uani 1 1 d . . .
O14 O 0.2819(3) 0.1299(2) 0.5252(3) 0.0993(15) Uani 1 1 d D . .
P1 P 0.12740(7) 0.14065(3) -0.27631(7) 0.0343(2) Uani 1 1 d . . .
Cu1 Cu 0.29710(3) 0.098579(14) -0.14157(3) 0.02528(13) Uani 1 1 d . . .
Cu2 Cu 0.22940(3) 0.052352(14) -0.35892(3) 0.02387(13) Uani 1 1 d . . .
Cl1 Cl 0.15466(6) -0.00993(3) -0.16003(6) 0.0323(2) Uani 1 1 d . . .
Cl2 Cl 0.45136(10) 0.20152(4) 0.72795(10) 0.0699(4) Uani 1 1 d . . .
H53B H 0.920(2) 0.1067(8) 0.964(3) 0.12(3) Uiso 1 1 d D . .
H53A H 0.996(2) 0.0836(15) 0.919(3) 0.10(2) Uiso 1 1 d D . .
H55A H 0.964(2) 0.1236(9) 0.152(3) 0.12(3) Uiso 1 1 d D . .
H55B H 0.9905(19) 0.1760(9) 0.180(4) 0.14(3) Uiso 1 1 d D . .
H53C H 0.977(3) 0.0648(18) 1.0109(16) 0.12(3) Uiso 1 1 d D . .
H55C H 0.8895(19) 0.1630(14) 0.149(3) 0.14(3) Uiso 1 1 d D . .
H1 H 0.339(3) 0.1055(9) -0.288(3) 0.036(11) Uiso 1 1 d D . .
H142 H 0.311(3) 0.1588(9) 0.517(6) 0.14(4) Uiso 1 1 d D . .
H141 H 0.225(3) 0.1341(18) 0.543(6) 0.147 Uiso 1 1 d 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'
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'
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
C2 C1 N1 114.9(3) . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
N1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C7 119.5(3) . . ?
C3 C2 C1 120.4(3) . . ?
C7 C2 C1 119.7(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 118.6(3) . . ?
C6 C7 C8 120.8(3) . . ?
C2 C7 C8 120.6(3) . . ?
C9 C8 C13 119.3(3) . . ?
C9 C8 C7 120.7(3) . . ?
C13 C8 C7 120.0(3) . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 119.1(3) . . ?
C12 C13 C14 120.7(3) . . ?
C8 C13 C14 120.2(3) . . ?
N1 C14 C13 113.6(3) . . ?
N1 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N1 C15 C16 108.9(3) . . ?
N1 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N1 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N2 C16 C17 121.7(3) . . ?
N2 C16 C15 114.4(3) . . ?
C17 C16 C15 123.9(3) . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 118.7(3) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
N2 C20 C19 122.4(3) . . ?
N2 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
N3 C21 C22 113.9(2) . . ?
N3 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 119.6(3) . . ?
C23 C22 C21 120.2(3) . . ?
C27 C22 C21 120.0(3) . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 121.0(4) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C22 118.5(3) . . ?
C26 C27 C28 122.0(3) . . ?
C22 C27 C28 119.5(3) . . ?
C29 C28 C33 119.0(3) . . ?
C29 C28 C27 120.3(3) . . ?
C33 C28 C27 120.7(3) . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 119.2(3) . . ?
C32 C33 C34 120.4(3) . . ?
C28 C33 C34 120.1(3) . . ?
C33 C34 N3 114.8(3) . . ?
C33 C34 H34A 108.6 . . ?
N3 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
N3 C34 H34B 108.6 . . ?
H34A C34 H34B 107.5 . . ?
N3 C35 C36 110.2(3) . . ?
N3 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
N3 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
N4 C36 C37 121.7(3) . . ?
N4 C36 C35 114.5(3) . . ?
C37 C36 C35 123.8(3) . . ?
C36 C37 C38 119.3(4) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 118.8(3) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
N4 C40 C39 121.3(3) . . ?
N4 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C46 C41 C42 121.0(4) . . ?
C46 C41 O5 115.1(4) . . ?
C42 C41 O5 123.8(4) . . ?
C43 C42 C41 117.9(5) . . ?
C43 C42 H42 121.1 . . ?
C41 C42 H42 121.1 . . ?
C44 C43 C42 121.5(5) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 119.9(5) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 119.8(5) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C52 C47 C48 120.5(4) . . ?
C52 C47 O4 124.1(4) . . ?
C48 C47 O4 115.3(4) . . ?
C49 C48 C47 119.5(5) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 120.7(5) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C51 119.7(5) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 120.9(5) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C47 C52 C51 118.6(4) . . ?
C47 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C54 C53 H53B 100(2) . . ?
C54 C53 H53A 114(3) . . ?
H53B C53 H53A 109(3) . . ?
C54 C53 H53C 114(3) . . ?
H53B C53 H53C 110(4) . . ?
H53A C53 H53C 109(4) . . ?
N5 C54 C53 179.8(7) . . ?
C56 C55 H55A 113(3) . . ?
C56 C55 H55B 109(4) . . ?
H55A C55 H55B 109(4) . . ?
C56 C55 H55C 107(4) . . ?
H55A C55 H55C 110(3) . . ?
H55B C55 H55C 110(3) . . ?
N6 C56 C55 179.0(8) . . ?
C15 N1 C14 109.7(2) . . ?
C15 N1 C1 107.7(2) . . ?
C14 N1 C1 110.9(2) . . ?
C15 N1 Cu1 103.20(18) . . ?
C14 N1 Cu1 115.1(2) . . ?
C1 N1 Cu1 109.77(19) . . ?
C20 N2 C16 118.7(3) . . ?
C20 N2 Cu1 127.1(2) . . ?
C16 N2 Cu1 114.1(2) . . ?
C35 N3 C21 109.6(3) . . ?
C35 N3 C34 108.9(2) . . ?
C21 N3 C34 110.7(2) . . ?
C35 N3 Cu2 104.31(19) . . ?
C21 N3 Cu2 114.26(18) . . ?
C34 N3 Cu2 108.85(19) . . ?
C40 N4 C36 119.2(3) . . ?
C40 N4 Cu2 126.1(2) . . ?
C36 N4 Cu2 114.7(2) . . ?
Cu2 O1 Cu1 127.97(12) . . ?
Cu2 O1 H1 105(3) . . ?
Cu1 O1 H1 107(3) . . ?
P1 O2 Cu1 130.65(15) . . ?
P1 O3 Cu2 128.42(15) . . ?
C47 O4 P1 127.9(3) . . ?
C41 O5 P1 128.7(3) . . ?
Cl1 O6 Cu1 133.84(16) . . ?
H142 O14 H141 113(4) . . ?
O3 P1 O2 119.37(14) . . ?
O3 P1 O5 111.98(16) . . ?
O2 P1 O5 105.00(15) . . ?
O3 P1 O4 103.82(15) . . ?
O2 P1 O4 110.81(15) . . ?
O5 P1 O4 105.11(15) . . ?
O1 Cu1 O2 93.71(10) . . ?
O1 Cu1 N2 91.77(10) . . ?
O2 Cu1 N2 172.12(10) . . ?
O1 Cu1 N1 173.40(10) . . ?
O2 Cu1 N1 92.69(10) . . ?
N2 Cu1 N1 81.70(10) . . ?
O1 Cu1 O6 94.50(10) . . ?
O2 Cu1 O6 90.62(11) . . ?
N2 Cu1 O6 94.58(11) . . ?
N1 Cu1 O6 87.07(10) . . ?
O1 Cu2 N4 171.20(10) . . ?
O1 Cu2 O3 92.83(10) . . ?
N4 Cu2 O3 91.66(11) . . ?
O1 Cu2 N3 93.80(10) . . ?
N4 Cu2 N3 81.91(11) . . ?
O3 Cu2 N3 173.28(10) . . ?
O9 Cl1 O8 110.3(2) . . ?
O9 Cl1 O7 109.40(19) . . ?
O8 Cl1 O7 109.44(19) . . ?
O9 Cl1 O6 111.4(3) . . ?
O8 Cl1 O6 107.27(18) . . ?
O7 Cl1 O6 108.98(16) . . ?
O11 Cl2 O12 104.2(4) . . ?
O11 Cl2 O13 112.8(6) . . ?
O12 Cl2 O13 111.1(6) . . ?
O11 Cl2 O10 112.9(5) . . ?
O12 Cl2 O10 108.1(4) . . ?
O13 Cl2 O10 107.7(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.509(5) . ?
C1 N1 1.511(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.390(5) . ?
C2 C7 1.405(5) . ?
C3 C4 1.375(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.483(5) . ?
C8 C9 1.395(5) . ?
C8 C13 1.406(5) . ?
C9 C10 1.384(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.505(5) . ?
C14 N1 1.496(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N1 1.494(4) . ?
C15 C16 1.499(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N2 1.345(4) . ?
C16 C17 1.384(5) . ?
C17 C18 1.378(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9300 . ?
C20 N2 1.345(4) . ?
C20 H20 0.9300 . ?
C21 N3 1.494(4) . ?
C21 C22 1.513(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.400(5) . ?
C22 C27 1.405(5) . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.402(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.478(5) . ?
C28 C29 1.401(5) . ?
C28 C33 1.405(5) . ?
C29 C30 1.376(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.374(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.391(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.507(5) . ?
C34 N3 1.510(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N3 1.483(4) . ?
C35 C36 1.497(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N4 1.350(4) . ?
C36 C37 1.378(5) . ?
C37 C38 1.382(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.373(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.389(5) . ?
C39 H39 0.9300 . ?
C40 N4 1.339(4) . ?
C40 H40 0.9300 . ?
C41 C46 1.377(6) . ?
C41 C42 1.382(6) . ?
C41 O5 1.398(5) . ?
C42 C43 1.375(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.369(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.372(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.386(6) . ?
C47 C48 1.389(6) . ?
C47 O4 1.396(5) . ?
C48 C49 1.371(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.373(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.376(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.388(6) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.442(7) . ?
C53 H53B 0.91(4) . ?
C53 H53A 0.92(4) . ?
C53 H53C 0.92(3) . ?
C54 N5 1.130(6) . ?
C55 C56 1.458(10) . ?
C55 H55A 0.92(3) . ?
C55 H55B 0.92(3) . ?
C55 H55C 0.92(3) . ?
C56 N6 1.140(10) . ?
N1 Cu1 2.072(3) . ?
N2 Cu1 1.993(3) . ?
N3 Cu2 2.082(3) . ?
N4 Cu2 1.989(3) . ?
O1 Cu2 1.892(2) . ?
O1 Cu1 1.924(2) . ?
O1 H1 0.85(3) . ?
O2 P1 1.486(2) . ?
O2 Cu1 1.953(2) . ?
O3 P1 1.472(3) . ?
O3 Cu2 1.991(2) . ?
O4 P1 1.591(3) . ?
O5 P1 1.586(3) . ?
O6 Cl1 1.439(3) . ?
O6 Cu1 2.407(3) . ?
O7 Cl1 1.438(3) . ?
O8 Cl1 1.428(3) . ?
O9 Cl1 1.403(3) . ?
O10 Cl2 1.424(6) . ?
O11 Cl2 1.365(5) . ?
O12 Cl2 1.372(4) . ?
O13 Cl2 1.375(6) . ?
O14 H142 0.90(3) . ?
O14 H141 0.90(5) . ?
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
O1 H1 O12 0.90(5) 2.29(3) 2.880(6) 127(3) 1_554
O14 H141 O3 0.90(5) 2.19(4) 2.943(6) 141(6) 1_556
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
N1 C1 C2 C3 -111.4(4) . . . . ?
N1 C1 C2 C7 75.6(4) . . . . ?
C7 C2 C3 C4 0.9(6) . . . . ?
C1 C2 C3 C4 -172.1(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 C2 0.5(6) . . . . ?
C5 C6 C7 C8 -179.1(4) . . . . ?
C3 C2 C7 C6 -1.0(6) . . . . ?
C1 C2 C7 C6 172.0(3) . . . . ?
C3 C2 C7 C8 178.6(4) . . . . ?
C1 C2 C7 C8 -8.4(5) . . . . ?
C6 C7 C8 C9 -42.2(6) . . . . ?
C2 C7 C8 C9 138.2(4) . . . . ?
C6 C7 C8 C13 138.2(4) . . . . ?
C2 C7 C8 C13 -41.3(5) . . . . ?
C13 C8 C9 C10 0.5(6) . . . . ?
C7 C8 C9 C10 -179.1(4) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C9 C10 C11 C12 -1.4(7) . . . . ?
C10 C11 C12 C13 1.6(6) . . . . ?
C11 C12 C13 C8 -0.7(6) . . . . ?
C11 C12 C13 C14 -178.1(3) . . . . ?
C9 C8 C13 C12 -0.3(5) . . . . ?
C7 C8 C13 C12 179.3(3) . . . . ?
C9 C8 C13 C14 177.1(3) . . . . ?
C7 C8 C13 C14 -3.4(5) . . . . ?
C12 C13 C14 N1 -106.6(4) . . . . ?
C8 C13 C14 N1 76.1(4) . . . . ?
N1 C15 C16 N2 -33.9(4) . . . . ?
N1 C15 C16 C17 145.9(3) . . . . ?
N2 C16 C17 C18 -0.2(5) . . . . ?
C15 C16 C17 C18 -179.9(3) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 N2 -0.3(5) . . . . ?
N3 C21 C22 C23 -109.7(3) . . . . ?
N3 C21 C22 C27 75.4(4) . . . . ?
C27 C22 C23 C24 -1.0(5) . . . . ?
C21 C22 C23 C24 -175.9(3) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C25 C26 C27 C22 -1.5(6) . . . . ?
C25 C26 C27 C28 175.7(4) . . . . ?
C23 C22 C27 C26 1.6(5) . . . . ?
C21 C22 C27 C26 176.5(3) . . . . ?
C23 C22 C27 C28 -175.6(3) . . . . ?
C21 C22 C27 C28 -0.7(5) . . . . ?
C26 C27 C28 C29 -42.5(5) . . . . ?
C22 C27 C28 C29 134.7(3) . . . . ?
C26 C27 C28 C33 139.9(4) . . . . ?
C22 C27 C28 C33 -43.0(4) . . . . ?
C33 C28 C29 C30 0.8(5) . . . . ?
C27 C28 C29 C30 -176.9(3) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C30 C31 C32 C33 1.2(5) . . . . ?
C31 C32 C33 C28 -0.5(5) . . . . ?
C31 C32 C33 C34 -174.9(3) . . . . ?
C29 C28 C33 C32 -0.5(5) . . . . ?
C27 C28 C33 C32 177.2(3) . . . . ?
C29 C28 C33 C34 173.9(3) . . . . ?
C27 C28 C33 C34 -8.4(4) . . . . ?
C32 C33 C34 N3 -110.5(3) . . . . ?
C28 C33 C34 N3 75.2(4) . . . . ?
N3 C35 C36 N4 -31.5(4) . . . . ?
N3 C35 C36 C37 150.8(3) . . . . ?
N4 C36 C37 C38 -0.1(5) . . . . ?
C35 C36 C37 C38 177.3(3) . . . . ?
C36 C37 C38 C39 0.3(6) . . . . ?
C37 C38 C39 C40 -0.4(6) . . . . ?
C38 C39 C40 N4 0.4(5) . . . . ?
C46 C41 C42 C43 -0.1(7) . . . . ?
O5 C41 C42 C43 178.4(4) . . . . ?
C41 C42 C43 C44 0.4(7) . . . . ?
C42 C43 C44 C45 -1.0(8) . . . . ?
C43 C44 C45 C46 1.4(9) . . . . ?
C44 C45 C46 C41 -1.2(8) . . . . ?
C42 C41 C46 C45 0.6(7) . . . . ?
O5 C41 C46 C45 -178.1(4) . . . . ?
C52 C47 C48 C49 -0.4(7) . . . . ?
O4 C47 C48 C49 178.6(4) . . . . ?
C47 C48 C49 C50 0.1(8) . . . . ?
C48 C49 C50 C51 0.2(9) . . . . ?
C49 C50 C51 C52 -0.1(8) . . . . ?
C48 C47 C52 C51 0.5(6) . . . . ?
O4 C47 C52 C51 -178.5(4) . . . . ?
C50 C51 C52 C47 -0.2(7) . . . . ?
C16 C15 N1 C14 166.9(3) . . . . ?
C16 C15 N1 C1 -72.3(3) . . . . ?
C16 C15 N1 Cu1 43.8(3) . . . . ?
C13 C14 N1 C15 71.0(3) . . . . ?
C13 C14 N1 C1 -47.9(4) . . . . ?
C13 C14 N1 Cu1 -173.2(2) . . . . ?
C2 C1 N1 C15 -158.8(3) . . . . ?
C2 C1 N1 C14 -38.8(4) . . . . ?
C2 C1 N1 Cu1 89.5(3) . . . . ?
C19 C20 N2 C16 -0.1(5) . . . . ?
C19 C20 N2 Cu1 174.9(3) . . . . ?
C17 C16 N2 C20 0.3(5) . . . . ?
C15 C16 N2 C20 -179.9(3) . . . . ?
C17 C16 N2 Cu1 -175.3(3) . . . . ?
C15 C16 N2 Cu1 4.5(3) . . . . ?
C36 C35 N3 C21 162.7(3) . . . . ?
C36 C35 N3 C34 -76.1(3) . . . . ?
C36 C35 N3 Cu2 40.0(3) . . . . ?
C22 C21 N3 C35 70.4(3) . . . . ?
C22 C21 N3 C34 -49.6(4) . . . . ?
C22 C21 N3 Cu2 -172.9(2) . . . . ?
C33 C34 N3 C35 -157.3(3) . . . . ?
C33 C34 N3 C21 -36.8(4) . . . . ?
C33 C34 N3 Cu2 89.6(3) . . . . ?
C39 C40 N4 C36 -0.3(5) . . . . ?
C39 C40 N4 Cu2 177.0(2) . . . . ?
C37 C36 N4 C40 0.2(5) . . . . ?
C35 C36 N4 C40 -177.5(3) . . . . ?
C37 C36 N4 Cu2 -177.4(3) . . . . ?
C35 C36 N4 Cu2 4.9(3) . . . . ?
C52 C47 O4 P1 7.0(6) . . . . ?
C48 C47 O4 P1 -172.0(3) . . . . ?
C46 C41 O5 P1 -172.5(3) . . . . ?
C42 C41 O5 P1 8.8(6) . . . . ?
Cu2 O3 P1 O2 -11.6(3) . . . . ?
Cu2 O3 P1 O5 111.6(2) . . . . ?
Cu2 O3 P1 O4 -135.5(2) . . . . ?
Cu1 O2 P1 O3 38.4(3) . . . . ?
Cu1 O2 P1 O5 -88.1(2) . . . . ?
Cu1 O2 P1 O4 158.91(19) . . . . ?
C41 O5 P1 O3 47.5(4) . . . . ?
C41 O5 P1 O2 178.5(3) . . . . ?
C41 O5 P1 O4 -64.5(3) . . . . ?
C47 O4 P1 O3 177.9(3) . . . . ?
C47 O4 P1 O2 48.6(3) . . . . ?
C47 O4 P1 O5 -64.3(3) . . . . ?
Cu2 O1 Cu1 O2 -41.06(16) . . . . ?
Cu2 O1 Cu1 N2 144.60(16) . . . . ?
Cu2 O1 Cu1 N1 153.3(8) . . . . ?
Cu2 O1 Cu1 O6 49.86(16) . . . . ?
P1 O2 Cu1 O1 -13.5(2) . . . . ?
P1 O2 Cu1 N2 120.5(7) . . . . ?
P1 O2 Cu1 N1 164.9(2) . . . . ?
P1 O2 Cu1 O6 -108.0(2) . . . . ?
C20 N2 Cu1 O1 21.0(3) . . . . ?
C16 N2 Cu1 O1 -163.8(2) . . . . ?
C20 N2 Cu1 O2 -113.1(8) . . . . ?
C16 N2 Cu1 O2 62.1(9) . . . . ?
C20 N2 Cu1 N1 -158.0(3) . . . . ?
C16 N2 Cu1 N1 17.2(2) . . . . ?
C20 N2 Cu1 O6 115.7(3) . . . . ?
C16 N2 Cu1 O6 -69.1(2) . . . . ?
C15 N1 Cu1 O1 -42.0(10) . . . . ?
C14 N1 Cu1 O1 -161.4(8) . . . . ?
C1 N1 Cu1 O1 72.6(9) . . . . ?
C15 N1 Cu1 O2 152.3(2) . . . . ?
C14 N1 Cu1 O2 32.9(2) . . . . ?
C1 N1 Cu1 O2 -93.0(2) . . . . ?
C15 N1 Cu1 N2 -33.2(2) . . . . ?
C14 N1 Cu1 N2 -152.6(2) . . . . ?
C1 N1 Cu1 N2 81.4(2) . . . . ?
C15 N1 Cu1 O6 61.9(2) . . . . ?
C14 N1 Cu1 O6 -57.6(2) . . . . ?
C1 N1 Cu1 O6 176.5(2) . . . . ?
Cl1 O6 Cu1 O1 -46.8(3) . . . . ?
Cl1 O6 Cu1 O2 46.9(3) . . . . ?
Cl1 O6 Cu1 N2 -139.0(3) . . . . ?
Cl1 O6 Cu1 N1 139.6(3) . . . . ?
Cu1 O1 Cu2 N4 176.8(6) . . . . ?
Cu1 O1 Cu2 O3 56.18(16) . . . . ?
Cu1 O1 Cu2 N3 -122.72(15) . . . . ?
C40 N4 Cu2 O1 -101.3(7) . . . . ?
C36 N4 Cu2 O1 76.1(8) . . . . ?
C40 N4 Cu2 O3 19.4(3) . . . . ?
C36 N4 Cu2 O3 -163.2(2) . . . . ?
C40 N4 Cu2 N3 -162.5(3) . . . . ?
C36 N4 Cu2 N3 14.8(2) . . . . ?
P1 O3 Cu2 O1 -27.2(2) . . . . ?
P1 O3 Cu2 N4 160.3(2) . . . . ?
P1 O3 Cu2 N3 143.4(8) . . . . ?
C35 N3 Cu2 O1 157.9(2) . . . . ?
C21 N3 Cu2 O1 38.2(2) . . . . ?
C34 N3 Cu2 O1 -86.1(2) . . . . ?
C35 N3 Cu2 N4 -29.9(2) . . . . ?
C21 N3 Cu2 N4 -149.5(2) . . . . ?
C34 N3 Cu2 N4 86.2(2) . . . . ?
C35 N3 Cu2 O3 -12.8(10) . . . . ?
C21 N3 Cu2 O3 -132.4(9) . . . . ?
C34 N3 Cu2 O3 103.3(9) . . . . ?
Cu1 O6 Cl1 O9 -100.2(3) . . . . ?
Cu1 O6 Cl1 O8 139.0(3) . . . . ?
Cu1 O6 Cl1 O7 20.6(3) . . . . ?
