#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:40:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180150 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104734.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_7104734
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            'C128 H132 Cl4 Cu6 N16 O36 P4'
_chemical_formula_weight         3117.42
_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                105.052(12)
_cell_angle_beta                 103.96(2)
_cell_angle_gamma                116.852(18)
_cell_formula_units_Z            1
_cell_length_a                   15.990(4)
_cell_length_b                   16.422(2)
_cell_length_c                   16.724(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     3440.4(12)
_computing_cell_refinement       'cad4 programs'
_computing_data_collection       'cad4 programs'
_computing_data_reduction        'xcad4 (wingx)'
_computing_molecular_graphics    'ORTEP3 (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CAD4 Diffractometer'
_diffrn_measurement_method       'ω-2τ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13014
_diffrn_reflns_theta_full        67.94
_diffrn_reflns_theta_max         67.94
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.866
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was 3
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1602
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00036(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         12527
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0539
_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)+(0.1075P)²+4.2717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                9514
_reflns_number_total             12527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910094f.txt
_cod_data_source_block           615835
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104734
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
C1 C 0.7682(3) 0.2084(3) 0.2931(3) 0.0487(10) Uani 1 1 d . . .
H1A H 0.7641 0.1888 0.3427 0.058 Uiso 1 1 calc R . .
H1B H 0.7188 0.1487 0.2364 0.058 Uiso 1 1 calc R . .
C2 C 0.7385(4) 0.2849(4) 0.2999(3) 0.0519(11) Uani 1 1 d . . .
C3 C 0.6687(4) 0.2739(5) 0.2249(4) 0.0690(14) Uani 1 1 d . . .
H3 H 0.6428 0.2219 0.1685 0.083 Uiso 1 1 calc R . .
C4 C 0.6363(5) 0.3400(6) 0.2325(6) 0.090(2) Uani 1 1 d . . .
H4 H 0.5883 0.3315 0.1814 0.108 Uiso 1 1 calc R . .
C5 C 0.6749(6) 0.4179(6) 0.3153(7) 0.097(2) Uani 1 1 d . . .
H5 H 0.6541 0.4628 0.3205 0.117 Uiso 1 1 calc R . .
C6 C 0.7446(5) 0.4283(5) 0.3902(5) 0.0809(18) Uani 1 1 d . . .
H6 H 0.7702 0.4805 0.4464 0.097 Uiso 1 1 calc R . .
C7 C 0.7779(4) 0.3635(4) 0.3846(4) 0.0580(12) Uani 1 1 d . . .
C8 C 0.8529(4) 0.3746(3) 0.4662(4) 0.0594(13) Uani 1 1 d . . .
C9 C 0.8456(5) 0.4000(4) 0.5505(4) 0.083(2) Uani 1 1 d . . .
H9 H 0.7946 0.4113 0.5549 0.100 Uiso 1 1 calc R . .
C10 C 0.9118(7) 0.4081(5) 0.6254(5) 0.100(3) Uani 1 1 d . . .
H10 H 0.9062 0.4253 0.6806 0.120 Uiso 1 1 calc R . .
C11 C 0.9864(7) 0.3909(5) 0.6191(5) 0.104(3) Uani 1 1 d . . .
H11 H 1.0309 0.3954 0.6700 0.125 Uiso 1 1 calc R . .
C12 C 0.9968(5) 0.3670(4) 0.5381(5) 0.086(2) Uani 1 1 d . . .
H12 H 1.0480 0.3555 0.5350 0.103 Uiso 1 1 calc R . .
C13 C 0.9314(4) 0.3602(3) 0.4614(4) 0.0604(13) Uani 1 1 d . . .
C14 C 0.9507(4) 0.3479(4) 0.3771(4) 0.0566(12) Uani 1 1 d . . .
H14A H 1.0188 0.3597 0.3919 0.068 Uiso 1 1 calc R . .
H14B H 0.9511 0.3997 0.3591 0.068 Uiso 1 1 calc R . .
C15 C 0.8782(4) 0.2597(4) 0.2123(4) 0.0604(13) Uani 1 1 d . . .
H15A H 0.8789 0.3196 0.2145 0.073 Uiso 1 1 calc R . .
H15B H 0.8173 0.2020 0.1596 0.073 Uiso 1 1 calc R . .
C16 C 0.9731(4) 0.2690(4) 0.2041(4) 0.0579(12) Uani 1 1 d . . .
C17 C 1.0262(5) 0.3264(5) 0.1646(4) 0.0754(16) Uani 1 1 d . . .
H17 H 1.0076 0.3666 0.1456 0.090 Uiso 1 1 calc R . .
C18 C 1.1083(5) 0.3224(6) 0.1540(5) 0.085(2) Uani 1 1 d . . .
H18 H 1.1450 0.3594 0.1270 0.102 Uiso 1 1 calc R . .
C19 C 1.1341(5) 0.2638(6) 0.1836(5) 0.0821(19) Uani 1 1 d . . .
H19 H 1.1880 0.2595 0.1761 0.098 Uiso 1 1 calc R . .
C20 C 1.0799(4) 0.2108(5) 0.2245(4) 0.0695(15) Uani 1 1 d . . .
H20 H 1.0984 0.1714 0.2451 0.083 Uiso 1 1 calc R . .
C21 C 0.7886(4) -0.2598(5) 0.0996(3) 0.0633(13) Uani 1 1 d . . .
H21A H 0.7479 -0.3258 0.0485 0.076 Uiso 1 1 calc R . .
H21B H 0.7556 -0.2241 0.0892 0.076 Uiso 1 1 calc R . .
C22 C 0.8940(5) -0.2033(5) 0.1007(3) 0.0646(14) Uani 1 1 d . . .
C23 C 0.9323(6) -0.1096(5) 0.1017(4) 0.0823(18) Uani 1 1 d . . .
H23 H 0.8982 -0.0773 0.1116 0.099 Uiso 1 1 calc R . .
C24 C 1.0203(7) -0.0624(6) 0.0884(5) 0.099(2) Uani 1 1 d . . .
H24 H 1.0448 0.0011 0.0889 0.119 Uiso 1 1 calc R . .
C25 C 1.0726(6) -0.1088(7) 0.0744(5) 0.097(2) Uani 1 1 d . . .
H25 H 1.1316 -0.0772 0.0644 0.117 Uiso 1 1 calc R . .
C26 C 1.0366(5) -0.2027(6) 0.0752(4) 0.0837(19) Uani 1 1 d . . .
H26 H 1.0719 -0.2338 0.0659 0.100 Uiso 1 1 calc R . .
C27 C 0.9470(4) -0.2514(5) 0.0898(3) 0.0656(14) Uani 1 1 d . . .
C28 C 0.9101(5) -0.3501(5) 0.0923(3) 0.0661(15) Uani 1 1 d . . .
C29 C 0.9176(6) -0.4239(6) 0.0342(4) 0.086(2) Uani 1 1 d . . .
H29 H 0.9484 -0.4091 -0.0051 0.103 Uiso 1 1 calc R . .
C30 C 0.8801(7) -0.5169(6) 0.0352(4) 0.094(2) Uani 1 1 d . . .
H30 H 0.8859 -0.5642 -0.0036 0.113 Uiso 1 1 calc R . .
C31 C 0.8332(6) -0.5419(5) 0.0934(4) 0.092(2) Uani 1 1 d . . .
H31 H 0.8065 -0.6054 0.0933 0.110 Uiso 1 1 calc R . .
C32 C 0.8284(5) -0.4683(5) 0.1512(4) 0.0749(16) Uani 1 1 d . . .
H32 H 0.7983 -0.4832 0.1909 0.090 Uiso 1 1 calc R . .
C33 C 0.8662(4) -0.3741(4) 0.1523(3) 0.0605(13) Uani 1 1 d . . .
C34 C 0.8661(4) -0.2941(4) 0.2221(3) 0.0550(12) Uani 1 1 d . . .
H34A H 0.8551 -0.3148 0.2699 0.066 Uiso 1 1 calc R . .
H34B H 0.9334 -0.2317 0.2496 0.066 Uiso 1 1 calc R . .
C35 C 0.6812(4) -0.3600(4) 0.1614(3) 0.0596(12) Uani 1 1 d . . .
H35A H 0.6824 -0.3817 0.2101 0.072 Uiso 1 1 calc R . .
H35B H 0.6590 -0.4164 0.1060 0.072 Uiso 1 1 calc R . .
C36 C 0.6072(4) -0.3269(4) 0.1483(3) 0.0555(11) Uani 1 1 d . . .
C37 C 0.5034(4) -0.3897(5) 0.0895(4) 0.0741(16) Uani 1 1 d . . .
H37 H 0.4747 -0.4572 0.0530 0.089 Uiso 1 1 calc R . .
C38 C 0.4435(5) -0.3494(5) 0.0863(4) 0.0798(18) Uani 1 1 d . . .
H38 H 0.3742 -0.3894 0.0460 0.096 Uiso 1 1 calc R . .
C39 C 0.4861(5) -0.2516(5) 0.1420(4) 0.0727(15) Uani 1 1 d . . .
H39 H 0.4462 -0.2243 0.1410 0.087 Uiso 1 1 calc R . .
C40 C 0.5892(4) -0.1933(4) 0.2000(3) 0.0573(12) Uani 1 1 d . . .
H40 H 0.6183 -0.1264 0.2385 0.069 Uiso 1 1 calc R . .
C41 C 0.8023(3) 0.1841(3) 0.6481(3) 0.0435(9) Uani 1 1 d . . .
H41A H 0.8126 0.1892 0.5943 0.052 Uiso 1 1 calc R . .
H41B H 0.8697 0.2189 0.6977 0.052 Uiso 1 1 calc R . .
C42 C 0.7479(4) 0.2359(3) 0.6723(3) 0.0462(10) Uani 1 1 d . . .
C43 C 0.7817(5) 0.3028(4) 0.7607(3) 0.0616(13) Uani 1 1 d . . .
H43 H 0.8383 0.3154 0.8067 0.074 Uiso 1 1 calc R . .
C44 C 0.7329(6) 0.3508(5) 0.7819(4) 0.0788(17) Uani 1 1 d . . .
H44 H 0.7564 0.3952 0.8418 0.095 Uiso 1 1 calc R . .
C45 C 0.6485(5) 0.3330(5) 0.7138(4) 0.0755(16) Uani 1 1 d . . .
H45 H 0.6152 0.3651 0.7279 0.091 Uiso 1 1 calc R . .
C46 C 0.6146(4) 0.2683(4) 0.6261(4) 0.0608(12) Uani 1 1 d . . .
H46 H 0.5585 0.2570 0.5806 0.073 Uiso 1 1 calc R . .
C47 C 0.6634(3) 0.2182(3) 0.6033(3) 0.0456(10) Uani 1 1 d . . .
C48 C 0.6270(3) 0.1483(3) 0.5083(3) 0.0446(9) Uani 1 1 d . . .
C49 C 0.5997(4) 0.1725(4) 0.4364(3) 0.0541(11) Uani 1 1 d . . .
H49 H 0.6048 0.2335 0.4485 0.065 Uiso 1 1 calc R . .
C50 C 0.5649(4) 0.1066(4) 0.3468(3) 0.0572(12) Uani 1 1 d . . .
H50 H 0.5462 0.1233 0.2994 0.069 Uiso 1 1 calc R . .
C51 C 0.5581(4) 0.0166(4) 0.3288(3) 0.0571(12) Uani 1 1 d . . .
H51 H 0.5365 -0.0270 0.2692 0.069 Uiso 1 1 calc R . .
C52 C 0.5834(3) -0.0088(4) 0.3991(3) 0.0501(10) Uani 1 1 d . . .
H52 H 0.5770 -0.0704 0.3862 0.060 Uiso 1 1 calc R . .
C53 C 0.6185(3) 0.0564(3) 0.4895(3) 0.0429(9) Uani 1 1 d . . .
C54 C 0.6336(3) 0.0225(3) 0.5637(3) 0.0412(9) Uani 1 1 d . . .
H54A H 0.6053 -0.0492 0.5361 0.049 Uiso 1 1 calc R . .
H54B H 0.5944 0.0322 0.5970 0.049 Uiso 1 1 calc R . .
C55 C 0.7445(4) 0.0677(3) 0.7169(3) 0.0474(10) Uani 1 1 d . . .
H55A H 0.6972 0.0828 0.7331 0.057 Uiso 1 1 calc R . .
H55B H 0.8130 0.1164 0.7654 0.057 Uiso 1 1 calc R . .
C56 C 0.7133(3) -0.0362(3) 0.7069(3) 0.0460(10) Uani 1 1 d . . .
C57 C 0.6637(4) -0.0826(4) 0.7543(3) 0.0581(12) Uani 1 1 d . . .
H57 H 0.6455 -0.0502 0.7943 0.070 Uiso 1 1 calc R . .
C58 C 0.6418(5) -0.1766(5) 0.7416(4) 0.0713(15) Uani 1 1 d . . .
H58 H 0.6078 -0.2093 0.7724 0.086 Uiso 1 1 calc R . .
C59 C 0.6703(5) -0.2225(4) 0.6832(4) 0.0729(16) Uani 1 1 d . . .
H59 H 0.6563 -0.2864 0.6744 0.087 Uiso 1 1 calc R . .
C60 C 0.7198(4) -0.1732(4) 0.6377(4) 0.0602(13) Uani 1 1 d . . .
H60 H 0.7387 -0.2046 0.5977 0.072 Uiso 1 1 calc R . .
C61 C 0.7084(6) -0.0439(5) 0.0979(5) 0.0835(18) Uani 1 1 d . . .
C62 C 0.6177(8) -0.1144(7) 0.0113(6) 0.133(4) Uani 1 1 d D . .
H62A H 0.6285 -0.0916 -0.0348 0.199 Uiso 1 1 calc RD . .
H62B H 0.5584 -0.1177 0.0179 0.199 Uiso 1 1 calc RD . .
H62C H 0.6067 -0.1802 -0.0059 0.199 Uiso 1 1 calc RD . .
N1 N 0.8746(3) 0.2470(3) 0.2967(3) 0.0473(8) Uani 1 1 d . . .
N2 N 1.0013(3) 0.2144(3) 0.2356(3) 0.0573(10) Uani 1 1 d . . .
N3 N 0.7863(3) -0.2743(3) 0.1845(2) 0.0515(9) Uani 1 1 d . . .
N4 N 0.6488(3) -0.2304(3) 0.2025(2) 0.0497(9) Uani 1 1 d . . .
N5 N 0.7438(3) 0.0759(2) 0.6305(2) 0.0394(7) Uani 1 1 d . . .
N6 N 0.7412(3) -0.0813(3) 0.6496(3) 0.0479(8) Uani 1 1 d . . .
N7 N 0.7774(4) 0.0103(4) 0.1652(4) 0.0779(14) Uani 1 1 d . . .
O1 O 1.0082(3) 0.0973(3) 0.3270(2) 0.0612(9) Uani 1 1 d . . .
O2 O 1.1247(2) 0.0729(2) 0.4348(2) 0.0426(6) Uani 1 1 d . . .
O3 O 0.9468(2) -0.0743(2) 0.3234(2) 0.0523(8) Uani 1 1 d . . .
O4 O 0.9752(2) 0.0648(2) 0.45721(17) 0.0374(6) Uani 1 1 d . . .
O5 O 0.7862(2) -0.0585(2) 0.36213(19) 0.0465(7) Uani 1 1 d . . .
O6 O 0.8493(2) 0.0738(2) 0.51698(19) 0.0417(6) Uani 1 1 d . . .
O7 O 0.8677(2) 0.1241(2) 0.3903(2) 0.0469(7) Uani 1 1 d . . .
O8 O 0.8123(4) -0.2269(3) 0.3843(3) 0.0782(11) Uani 1 1 d D . .
O9 O 0.3408(3) 0.1525(3) 0.5598(2) 0.0613(9) Uani 1 1 d D . .
O10 O 0.6075(8) 0.6447(5) 0.3879(6) 0.180(4) Uani 1 1 d . . .
P1 P 1.01517(8) 0.03788(8) 0.38051(7) 0.0389(2) Uani 1 1 d . . .
P2 P 0.86413(8) 0.05085(7) 0.43056(7) 0.0369(2) Uani 1 1 d . . .
Cu1 Cu 0.92506(5) 0.15238(5) 0.30502(4) 0.04595(18) Uani 1 1 d . . .
Cu2 Cu 0.79938(5) -0.15443(5) 0.27877(4) 0.04462(18) Uani 1 1 d . . .
Cu3 Cu 0.80255(4) -0.00609(4) 0.58117(4) 0.03896(17) Uani 1 1 d . . .
C63 C 0.3574(15) 0.5164(15) 0.3978(14) 0.238(8) Uiso 1 1 d D . .
C64 C 0.3412(16) 0.4555(18) 0.4520(16) 0.288(11) Uiso 1 1 d D . .
N8 N 0.285(2) 0.393(2) 0.4666(18) 0.401(14) Uiso 1 1 d D . .
Cl1 Cl 0.40800(14) 0.40324(16) 0.16369(13) 0.0916(5) Uani 1 1 d D . .
O11 O 0.3409(4) 0.4319(4) 0.1334(4) 0.1230(16) Uiso 1 1 d D A .
O12 O 0.3445(7) 0.2914(5) 0.1175(7) 0.1230(16) Uiso 0.555(8) 1 d PD A 1
O13 O 0.4336(8) 0.4228(8) 0.2569(4) 0.1230(16) Uiso 0.555(8) 1 d PD A 1
O14 O 0.4924(6) 0.4383(8) 0.1441(8) 0.1230(16) Uiso 0.555(8) 1 d PD A 1
O12' O 0.3843(13) 0.3414(12) 0.2043(12) 0.227(11) Uiso 0.445(8) 1 d PD A 2
O13' O 0.5078(7) 0.5010(8) 0.2287(8) 0.151(6) Uiso 0.445(8) 1 d PD A 2
O14' O 0.4376(10) 0.3748(10) 0.0908(7) 0.115(4) Uiso 0.445(8) 1 d PD A 2
Cl2 Cl 0.68476(17) 0.14567(15) 0.95522(10) 0.0949(6) Uani 1 1 d D . .
O15 O 0.6542(5) 0.1909(5) 1.0130(4) 0.145(2) Uiso 1 1 d D B .
O16 O 0.7002(12) 0.0755(9) 0.9780(9) 0.138(6) Uiso 0.472(12) 1 d PD B 1
O17 O 0.6410(8) 0.1183(8) 0.8651(4) 0.105(4) Uiso 0.472(12) 1 d PD B 1
O18 O 0.7956(6) 0.2354(8) 0.9874(9) 0.149(6) Uiso 0.472(12) 1 d PD B 1
O16' O 0.7475(8) 0.1160(9) 0.9909(7) 0.114(4) Uiso 0.528(12) 1 d PD B 2
O17' O 0.5834(7) 0.0481(7) 0.8889(7) 0.156(6) Uiso 0.528(12) 1 d PD B 2
O18' O 0.7135(10) 0.1938(9) 0.9000(8) 0.148(6) Uiso 0.528(12) 1 d PD B 2
H9B H 0.381(4) 0.2236(9) 0.587(3) 0.09(2) Uiso 1 1 d D . .
H9A H 0.312(5) 0.130(4) 0.599(3) 0.09(2) Uiso 1 1 d D . .
H8B H 0.753(3) -0.277(3) 0.385(4) 0.09(2) Uiso 1 1 d D . .
H8A H 0.842(6) -0.169(3) 0.439(4) 0.17(4) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N1 C1 C2 113.6(4) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C7 119.8(5) . . ?
C3 C2 C1 120.6(5) . . ?
C7 C2 C1 119.5(4) . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 118.9(6) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 122.0(7) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 118.5(6) . . ?
C6 C7 C8 121.7(5) . . ?
C2 C7 C8 119.7(5) . . ?
C13 C8 C9 118.5(6) . . ?
C13 C8 C7 121.1(5) . . ?
C9 C8 C7 120.4(6) . . ?
C10 C9 C8 121.4(8) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 119.5(7) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 121.0(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 120.4(8) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 119.2(6) . . ?
C12 C13 C14 120.7(6) . . ?
C8 C13 C14 119.8(5) . . ?
C13 C14 N1 115.9(4) . . ?
C13 C14 H14A 108.3 . . ?
N1 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
N1 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
N1 C15 C16 109.6(4) . . ?
N1 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N2 C16 C17 121.9(5) . . ?
N2 C16 C15 114.5(4) . . ?
C17 C16 C15 123.6(5) . . ?
C16 C17 C18 118.3(6) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.6(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
N2 C20 C19 121.9(6) . . ?
N2 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 N3 115.7(4) . . ?
C22 C21 H21A 108.4 . . ?
N3 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
N3 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C27 120.3(6) . . ?
C23 C22 C21 119.5(6) . . ?
C27 C22 C21 119.9(6) . . ?
C22 C23 C24 121.1(7) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 120.3(8) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.7(7) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 120.6(7) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 118.0(6) . . ?
C22 C27 C28 121.4(5) . . ?
C26 C27 C28 120.5(6) . . ?
C33 C28 C29 117.8(6) . . ?
C33 C28 C27 120.9(5) . . ?
C29 C28 C27 121.3(6) . . ?
C30 C29 C28 120.8(7) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 121.3(6) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 117.2(7) . . ?
C32 C31 H31 121.4 . . ?
C30 C31 H31 121.4 . . ?
C33 C32 C31 122.8(7) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C32 C33 C28 120.1(5) . . ?
C32 C33 C34 120.2(5) . . ?
C28 C33 C34 119.6(5) . . ?
N3 C34 C33 114.3(4) . . ?
N3 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
N3 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
N3 C35 C36 109.4(4) . . ?
N3 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
N3 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
N4 C36 C37 121.4(5) . . ?
N4 C36 C35 113.9(4) . . ?
C37 C36 C35 124.6(5) . . ?
C38 C37 C36 118.4(5) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C39 C38 C37 119.9(5) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 119.1(6) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
N4 C40 C39 121.8(5) . . ?
N4 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
N5 C41 C42 112.8(3) . . ?
N5 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
N5 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C43 C42 C47 119.0(4) . . ?
C43 C42 C41 121.6(4) . . ?
C47 C42 C41 119.4(4) . . ?
C44 C43 C42 121.3(5) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 119.9(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 121.0(5) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C42 C47 C46 119.0(4) . . ?
C42 C47 C48 119.9(4) . . ?
C46 C47 C48 121.1(4) . . ?
C53 C48 C49 119.2(4) . . ?
C53 C48 C47 120.1(4) . . ?
C49 C48 C47 120.8(4) . . ?
C50 C49 C48 120.9(5) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C51 C50 C49 119.6(5) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C52 C51 C50 119.9(4) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 121.3(5) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C48 C53 C52 119.1(4) . . ?
C48 C53 C54 120.1(4) . . ?
C52 C53 C54 120.4(4) . . ?
C53 C54 N5 115.1(3) . . ?
C53 C54 H54A 108.5 . . ?
N5 C54 H54A 108.5 . . ?
C53 C54 H54B 108.5 . . ?
N5 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
N5 C55 C56 110.3(3) . . ?
N5 C55 H55A 109.6 . . ?
C56 C55 H55A 109.6 . . ?
N5 C55 H55B 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
N6 C56 C57 121.4(4) . . ?
N6 C56 C55 114.3(4) . . ?
C57 C56 C55 124.3(4) . . ?
C58 C57 C56 119.1(5) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C57 C58 C59 119.5(5) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C58 C59 C60 119.4(5) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
N6 C60 C59 121.4(5) . . ?
N6 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
N7 C61 C62 179.0(9) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C15 N1 C1 110.3(4) . . ?
C15 N1 C14 108.5(4) . . ?
C1 N1 C14 109.7(4) . . ?
C15 N1 Cu1 105.3(3) . . ?
C1 N1 Cu1 114.6(3) . . ?
C14 N1 Cu1 108.2(3) . . ?
C16 N2 C20 119.1(4) . . ?
C16 N2 Cu1 114.8(3) . . ?
C20 N2 Cu1 125.9(4) . . ?
C35 N3 C34 110.9(4) . . ?
C35 N3 C21 108.5(4) . . ?
C34 N3 C21 110.3(4) . . ?
C35 N3 Cu2 102.6(3) . . ?
C34 N3 Cu2 112.8(3) . . ?
C21 N3 Cu2 111.4(3) . . ?
C36 N4 C40 119.4(4) . . ?
C36 N4 Cu2 114.2(3) . . ?
C40 N4 Cu2 126.4(3) . . ?
C55 N5 C41 109.6(3) . . ?
C55 N5 C54 108.5(3) . . ?
C41 N5 C54 110.6(3) . . ?
C55 N5 Cu3 104.8(3) . . ?
C41 N5 Cu3 115.7(2) . . ?
C54 N5 Cu3 107.3(2) . . ?
C60 N6 C56 119.2(4) . . ?
C60 N6 Cu3 125.5(3) . . ?
C56 N6 Cu3 115.1(3) . . ?
C61 N7 Cu1 169.5(6) . . ?
P1 O1 Cu1 133.22(19) . . ?
P1 O2 Cu3 130.06(18) . 2_756 ?
P1 O3 Cu2 125.51(19) . . ?
P2 O4 P1 121.45(17) . . ?
P2 O5 Cu2 131.83(18) . . ?
P2 O6 Cu3 132.21(17) . . ?
P2 O7 Cu1 127.31(18) . . ?
Cu2 O8 H8B 121(4) . . ?
Cu2 O8 H8A 99(6) . . ?
H8B O8 H8A 105.4(16) . . ?
H9B O9 H9A 107.9(16) . . ?
O3 P1 O1 112.9(2) . . ?
O3 P1 O2 112.79(18) . . ?
O1 P1 O2 112.84(19) . . ?
O3 P1 O4 107.73(16) . . ?
O1 P1 O4 105.95(16) . . ?
O2 P1 O4 103.85(16) . . ?
O6 P2 O7 112.25(17) . . ?
O6 P2 O5 112.18(16) . . ?
O7 P2 O5 112.55(18) . . ?
O6 P2 O4 106.64(16) . . ?
O7 P2 O4 106.97(16) . . ?
O5 P2 O4 105.70(16) . . ?
O7 Cu1 O1 95.71(13) . . ?
O7 Cu1 N2 167.16(16) . . ?
O1 Cu1 N2 89.18(15) . . ?
O7 Cu1 N1 90.72(13) . . ?
O1 Cu1 N1 164.58(16) . . ?
N2 Cu1 N1 81.79(16) . . ?
O7 Cu1 N7 98.19(16) . . ?
O1 Cu1 N7 99.95(18) . . ?
N2 Cu1 N7 92.63(18) . . ?
N1 Cu1 N7 92.96(17) . . ?
O3 Cu2 O5 97.27(13) . . ?
O3 Cu2 N4 164.18(15) . . ?
O5 Cu2 N4 88.87(14) . . ?
O3 Cu2 N3 92.68(14) . . ?
O5 Cu2 N3 169.84(15) . . ?
N4 Cu2 N3 82.03(16) . . ?
O3 Cu2 O8 90.35(16) . . ?
O5 Cu2 O8 89.86(14) . . ?
N4 Cu2 O8 104.28(17) . . ?
N3 Cu2 O8 88.02(15) . . ?
O6 Cu3 O2 97.26(12) . 2_756 ?
O6 Cu3 N6 171.69(14) . . ?
O2 Cu3 N6 91.02(14) 2_756 . ?
O6 Cu3 N5 90.24(12) . . ?
O2 Cu3 N5 166.46(13) 2_756 . ?
N6 Cu3 N5 81.77(14) . . ?
N8 C64 C63 149(2) . . ?
O12' Cl1 O14 124.9(8) . . ?
O12' Cl1 O11 119.5(7) . . ?
O14 Cl1 O11 115.5(5) . . ?
O12' Cl1 O13 48.6(8) . . ?
O14 Cl1 O13 113.0(5) . . ?
O11 Cl1 O13 110.8(5) . . ?
O12' Cl1 O14' 115.2(7) . . ?
O14 Cl1 O14' 40.6(5) . . ?
O11 Cl1 O14' 107.4(5) . . ?
O13 Cl1 O14' 141.2(6) . . ?
O12' Cl1 O12 54.0(8) . . ?
O14 Cl1 O12 109.1(5) . . ?
O11 Cl1 O12 104.8(4) . . ?
O13 Cl1 O12 102.5(5) . . ?
O14' Cl1 O12 73.5(6) . . ?
O12' Cl1 O13' 108.9(7) . . ?
O14 Cl1 O13' 58.4(6) . . ?
O11 Cl1 O13' 104.2(5) . . ?
O13 Cl1 O13' 65.3(6) . . ?
O14' Cl1 O13' 99.1(6) . . ?
O12 Cl1 O13' 150.9(6) . . ?
O17 Cl2 O16' 122.1(6) . . ?
O17 Cl2 O15 119.7(5) . . ?
O16' Cl2 O15 117.3(5) . . ?
O17 Cl2 O18' 47.5(6) . . ?
O16' Cl2 O18' 115.1(6) . . ?
O15 Cl2 O18' 112.8(5) . . ?
O17 Cl2 O16 114.9(6) . . ?
O16' Cl2 O16 28.0(7) . . ?
O15 Cl2 O16 112.5(5) . . ?
O18' Cl2 O16 133.2(7) . . ?
O17 Cl2 O17' 55.4(6) . . ?
O16' Cl2 O17' 104.7(6) . . ?
O15 Cl2 O17' 101.5(5) . . ?
O18' Cl2 O17' 102.9(6) . . ?
O16 Cl2 O17' 79.2(7) . . ?
O17 Cl2 O18 104.4(6) . . ?
O16' Cl2 O18 74.8(7) . . ?
O15 Cl2 O18 99.3(5) . . ?
O18' Cl2 O18 58.5(7) . . ?
O16 Cl2 O18 102.7(6) . . ?
O17' Cl2 O18 156.5(6) . . ?
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 N1 1.501(6) . ?
C1 C2 1.518(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.370(7) . ?
C2 C7 1.399(7) . ?
C3 C4 1.390(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.488(8) . ?
C8 C13 1.395(8) . ?
C8 C9 1.411(8) . ?
C9 C10 1.361(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.497(7) . ?
C14 N1 1.505(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N1 1.490(6) . ?
C15 C16 1.499(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N2 1.335(6) . ?
C16 C17 1.385(7) . ?
C17 C18 1.395(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.359(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(7) . ?
C19 H19 0.9300 . ?
C20 N2 1.338(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.504(8) . ?
C21 N3 1.505(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.369(9) . ?
C22 C27 1.408(8) . ?
C23 C24 1.373(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.410(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.469(9) . ?
C28 C33 1.396(8) . ?
C28 C29 1.416(7) . ?
C29 C30 1.372(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.401(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.377(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.516(6) . ?
C34 N3 1.491(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N3 1.491(6) . ?
C35 C36 1.504(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N4 1.336(6) . ?
C36 C37 1.387(7) . ?
C37 C38 1.387(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.357(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.377(8) . ?
C39 H39 0.9300 . ?
C40 N4 1.342(6) . ?
C40 H40 0.9300 . ?
C41 N5 1.488(5) . ?
C41 C42 1.518(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.386(6) . ?
C42 C47 1.400(7) . ?
C43 C44 1.379(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.365(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.410(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.478(6) . ?
C48 C53 1.394(6) . ?
C48 C49 1.395(6) . ?
C49 C50 1.391(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.378(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.377(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.397(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.499(6) . ?
C54 N5 1.507(5) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 N5 1.483(5) . ?
C55 C56 1.493(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 N6 1.344(6) . ?
C56 C57 1.381(6) . ?
C57 C58 1.362(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.367(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.377(7) . ?
C59 H59 0.9300 . ?
C60 N6 1.332(6) . ?
C60 H60 0.9300 . ?
C61 N7 1.127(8) . ?
C61 C62 1.463(11) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
N1 Cu1 2.069(4) . ?
N2 Cu1 2.011(4) . ?
N3 Cu2 2.063(4) . ?
N4 Cu2 1.990(4) . ?
N5 Cu3 2.077(3) . ?
N6 Cu3 1.995(3) . ?
N7 Cu1 2.452(6) . ?
O1 P1 1.507(3) . ?
O1 Cu1 1.935(3) . ?
O2 P1 1.508(3) . ?
O2 Cu3 1.944(3) 2_756 ?
O3 P1 1.505(3) . ?
O3 Cu2 1.920(3) . ?
O4 P2 1.614(3) . ?
O4 P1 1.614(3) . ?
O5 P2 1.520(3) . ?
O5 Cu2 1.941(3) . ?
O6 P2 1.500(3) . ?
O6 Cu3 1.915(3) . ?
O7 P2 1.510(3) . ?
O7 Cu1 1.919(3) . ?
O8 Cu2 2.390(4) . ?
O8 H8B 0.940(11) . ?
O8 H8A 0.944(11) . ?
O9 H9B 0.942(11) . ?
O9 H9A 0.946(11) . ?
Cu3 O2 1.944(3) 2_756 ?
C63 C64 1.496(10) . ?
C64 N8 1.157(7) . ?
Cl1 O12' 1.330(7) . ?
Cl1 O14 1.367(6) . ?
Cl1 O11 1.395(5) . ?
Cl1 O13 1.419(6) . ?
Cl1 O14' 1.452(7) . ?
Cl1 O12 1.483(6) . ?
Cl1 O13' 1.499(7) . ?
Cl2 O17 1.348(6) . ?
Cl2 O16' 1.379(6) . ?
Cl2 O15 1.382(5) . ?
Cl2 O18' 1.394(7) . ?
Cl2 O16 1.404(7) . ?
Cl2 O17' 1.513(7) . ?
Cl2 O18 1.539(7) . ?
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 106.9(5) . . . . ?
N1 C1 C2 C7 -77.2(5) . . . . ?
C7 C2 C3 C4 -0.4(8) . . . . ?
C1 C2 C3 C4 175.6(5) . . . . ?
C2 C3 C4 C5 0.7(10) . . . . ?
C3 C4 C5 C6 -0.9(11) . . . . ?
C4 C5 C6 C7 0.7(11) . . . . ?
C5 C6 C7 C2 -0.3(9) . . . . ?
C5 C6 C7 C8 -179.5(6) . . . . ?
C3 C2 C7 C6 0.2(7) . . . . ?
C1 C2 C7 C6 -175.8(5) . . . . ?
C3 C2 C7 C8 179.3(5) . . . . ?
C1 C2 C7 C8 3.4(7) . . . . ?
C6 C7 C8 C13 -140.0(5) . . . . ?
C2 C7 C8 C13 40.8(7) . . . . ?
C6 C7 C8 C9 40.1(7) . . . . ?
C2 C7 C8 C9 -139.0(5) . . . . ?
C13 C8 C9 C10 -1.5(8) . . . . ?
C7 C8 C9 C10 178.4(5) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
C9 C10 C11 C12 1.1(10) . . . . ?
C10 C11 C12 C13 0.1(10) . . . . ?
C11 C12 C13 C8 -2.0(8) . . . . ?
C11 C12 C13 C14 171.9(5) . . . . ?
C9 C8 C13 C12 2.6(7) . . . . ?
C7 C8 C13 C12 -177.2(5) . . . . ?
C9 C8 C13 C14 -171.3(4) . . . . ?
C7 C8 C13 C14 8.9(7) . . . . ?
C12 C13 C14 N1 110.6(5) . . . . ?
C8 C13 C14 N1 -75.6(6) . . . . ?
N1 C15 C16 N2 34.2(7) . . . . ?
N1 C15 C16 C17 -147.8(6) . . . . ?
N2 C16 C17 C18 3.2(10) . . . . ?
C15 C16 C17 C18 -174.7(6) . . . . ?
C16 C17 C18 C19 -0.8(11) . . . . ?
C17 C18 C19 C20 -1.0(11) . . . . ?
C18 C19 C20 N2 0.6(11) . . . . ?
N3 C21 C22 C23 -112.1(6) . . . . ?
N3 C21 C22 C27 75.3(6) . . . . ?
C27 C22 C23 C24 2.8(9) . . . . ?
C21 C22 C23 C24 -169.7(6) . . . . ?
C22 C23 C24 C25 -0.5(11) . . . . ?
C23 C24 C25 C26 -1.0(11) . . . . ?
C24 C25 C26 C27 0.2(10) . . . . ?
C23 C22 C27 C26 -3.5(8) . . . . ?
C21 C22 C27 C26 169.0(5) . . . . ?
C23 C22 C27 C28 177.4(5) . . . . ?
C21 C22 C27 C28 -10.1(7) . . . . ?
C25 C26 C27 C22 2.0(8) . . . . ?
C25 C26 C27 C28 -178.9(5) . . . . ?
C22 C27 C28 C33 -37.7(7) . . . . ?
C26 C27 C28 C33 143.2(5) . . . . ?
C22 C27 C28 C29 142.4(6) . . . . ?
C26 C27 C28 C29 -36.7(8) . . . . ?
C33 C28 C29 C30 2.0(9) . . . . ?
C27 C28 C29 C30 -178.1(6) . . . . ?
C28 C29 C30 C31 0.0(10) . . . . ?
C29 C30 C31 C32 -1.3(10) . . . . ?
C30 C31 C32 C33 0.7(9) . . . . ?
C31 C32 C33 C28 1.3(9) . . . . ?
C31 C32 C33 C34 -175.3(5) . . . . ?
C29 C28 C33 C32 -2.6(8) . . . . ?
C27 C28 C33 C32 177.5(5) . . . . ?
C29 C28 C33 C34 174.0(5) . . . . ?
C27 C28 C33 C34 -6.0(7) . . . . ?
C32 C33 C34 N3 -106.0(6) . . . . ?
C28 C33 C34 N3 77.4(6) . . . . ?
N3 C35 C36 N4 -34.2(6) . . . . ?
N3 C35 C36 C37 149.0(5) . . . . ?
N4 C36 C37 C38 1.6(9) . . . . ?
C35 C36 C37 C38 178.1(6) . . . . ?
C36 C37 C38 C39 -2.0(10) . . . . ?
C37 C38 C39 C40 1.0(10) . . . . ?
C38 C39 C40 N4 0.4(9) . . . . ?
N5 C41 C42 C43 105.6(5) . . . . ?
N5 C41 C42 C47 -76.2(5) . . . . ?
C47 C42 C43 C44 0.8(8) . . . . ?
C41 C42 C43 C44 178.9(5) . . . . ?
C42 C43 C44 C45 -0.3(9) . . . . ?
C43 C44 C45 C46 -0.3(10) . . . . ?
C44 C45 C46 C47 0.5(9) . . . . ?
C43 C42 C47 C46 -0.5(7) . . . . ?
C41 C42 C47 C46 -178.7(4) . . . . ?
C43 C42 C47 C48 179.2(4) . . . . ?
C41 C42 C47 C48 1.0(6) . . . . ?
C45 C46 C47 C42 -0.1(7) . . . . ?
C45 C46 C47 C48 -179.8(5) . . . . ?
C42 C47 C48 C53 43.8(6) . . . . ?
C46 C47 C48 C53 -136.5(5) . . . . ?
C42 C47 C48 C49 -137.0(4) . . . . ?
C46 C47 C48 C49 42.7(6) . . . . ?
C53 C48 C49 C50 -0.4(7) . . . . ?
C47 C48 C49 C50 -179.6(4) . . . . ?
C48 C49 C50 C51 -0.6(7) . . . . ?
C49 C50 C51 C52 1.6(7) . . . . ?
C50 C51 C52 C53 -1.6(7) . . . . ?
C49 C48 C53 C52 0.4(6) . . . . ?
C47 C48 C53 C52 179.6(4) . . . . ?
C49 C48 C53 C54 -171.7(4) . . . . ?
C47 C48 C53 C54 7.5(6) . . . . ?
C51 C52 C53 C48 0.6(6) . . . . ?
C51 C52 C53 C54 172.7(4) . . . . ?
C48 C53 C54 N5 -75.0(5) . . . . ?
C52 C53 C54 N5 112.9(4) . . . . ?
N5 C55 C56 N6 32.1(5) . . . . ?
N5 C55 C56 C57 -150.5(5) . . . . ?
N6 C56 C57 C58 -0.7(8) . . . . ?
C55 C56 C57 C58 -178.0(5) . . . . ?
C56 C57 C58 C59 0.7(9) . . . . ?
C57 C58 C59 C60 -0.6(10) . . . . ?
C58 C59 C60 N6 0.4(10) . . . . ?
C16 C15 N1 C1 -163.8(4) . . . . ?
C16 C15 N1 C14 76.0(5) . . . . ?
C16 C15 N1 Cu1 -39.7(5) . . . . ?
C2 C1 N1 C15 -69.2(5) . . . . ?
C2 C1 N1 C14 50.2(5) . . . . ?
C2 C1 N1 Cu1 172.2(3) . . . . ?
C13 C14 N1 C15 157.6(4) . . . . ?
C13 C14 N1 C1 37.1(5) . . . . ?
C13 C14 N1 Cu1 -88.6(4) . . . . ?
C17 C16 N2 C20 -3.5(9) . . . . ?
C15 C16 N2 C20 174.5(5) . . . . ?
C17 C16 N2 Cu1 172.1(5) . . . . ?
C15 C16 N2 Cu1 -9.9(6) . . . . ?
C19 C20 N2 C16 1.6(9) . . . . ?
C19 C20 N2 Cu1 -173.5(5) . . . . ?
C36 C35 N3 C34 164.8(4) . . . . ?
C36 C35 N3 C21 -73.9(5) . . . . ?
C36 C35 N3 Cu2 44.1(4) . . . . ?
C33 C34 N3 C35 71.8(5) . . . . ?
C33 C34 N3 C21 -48.4(6) . . . . ?
C33 C34 N3 Cu2 -173.7(4) . . . . ?
C22 C21 N3 C35 -159.6(5) . . . . ?
C22 C21 N3 C34 -37.9(6) . . . . ?
C22 C21 N3 Cu2 88.2(5) . . . . ?
C37 C36 N4 C40 -0.2(8) . . . . ?
C35 C36 N4 C40 -177.1(4) . . . . ?
C37 C36 N4 Cu2 -178.7(4) . . . . ?
C35 C36 N4 Cu2 4.5(5) . . . . ?
C39 C40 N4 C36 -0.8(8) . . . . ?
C39 C40 N4 Cu2 177.4(4) . . . . ?
C56 C55 N5 C41 -164.0(4) . . . . ?
C56 C55 N5 C54 75.1(4) . . . . ?
C56 C55 N5 Cu3 -39.3(4) . . . . ?
C42 C41 N5 C55 -69.3(5) . . . . ?
C42 C41 N5 C54 50.4(4) . . . . ?
C42 C41 N5 Cu3 172.6(3) . . . . ?
C53 C54 N5 C55 156.8(3) . . . . ?
C53 C54 N5 C41 36.6(4) . . . . ?
C53 C54 N5 Cu3 -90.4(3) . . . . ?
C59 C60 N6 C56 -0.4(8) . . . . ?
C59 C60 N6 Cu3 -175.0(5) . . . . ?
C57 C56 N6 C60 0.6(7) . . . . ?
C55 C56 N6 C60 178.1(4) . . . . ?
C57 C56 N6 Cu3 175.7(4) . . . . ?
C55 C56 N6 Cu3 -6.8(5) . . . . ?
C62 C61 N7 Cu1 -87(48) . . . . ?
Cu2 O3 P1 O1 -73.2(3) . . . . ?
Cu2 O3 P1 O2 157.5(2) . . . . ?
Cu2 O3 P1 O4 43.4(3) . . . . ?
Cu1 O1 P1 O3 93.0(3) . . . . ?
Cu1 O1 P1 O2 -137.7(3) . . . . ?
Cu1 O1 P1 O4 -24.7(4) . . . . ?
Cu3 O2 P1 O3 18.4(3) 2_756 . . . ?
Cu3 O2 P1 O1 -111.0(2) 2_756 . . . ?
Cu3 O2 P1 O4 134.7(2) 2_756 . . . ?
P2 O4 P1 O3 -66.5(2) . . . . ?
P2 O4 P1 O1 54.5(3) . . . . ?
P2 O4 P1 O2 173.64(19) . . . . ?
Cu3 O6 P2 O7 160.6(2) . . . . ?
Cu3 O6 P2 O5 32.7(3) . . . . ?
Cu3 O6 P2 O4 -82.6(3) . . . . ?
Cu1 O7 P2 O6 159.6(2) . . . . ?
Cu1 O7 P2 O5 -72.7(3) . . . . ?
Cu1 O7 P2 O4 42.9(3) . . . . ?
Cu2 O5 P2 O6 -140.7(2) . . . . ?
Cu2 O5 P2 O7 91.5(3) . . . . ?
Cu2 O5 P2 O4 -24.9(3) . . . . ?
P1 O4 P2 O6 174.98(18) . . . . ?
P1 O4 P2 O7 -64.7(2) . . . . ?
P1 O4 P2 O5 55.4(2) . . . . ?
P2 O7 Cu1 O1 -18.2(3) . . . . ?
P2 O7 Cu1 N2 -130.2(6) . . . . ?
P2 O7 Cu1 N1 175.8(3) . . . . ?
P2 O7 Cu1 N7 82.7(3) . . . . ?
P1 O1 Cu1 O7 8.4(4) . . . . ?
P1 O1 Cu1 N2 176.5(4) . . . . ?
P1 O1 Cu1 N1 122.6(5) . . . . ?
P1 O1 Cu1 N7 -90.9(4) . . . . ?
C16 N2 Cu1 O7 -65.6(8) . . . . ?
C20 N2 Cu1 O7 109.7(8) . . . . ?
C16 N2 Cu1 O1 -178.2(4) . . . . ?
C20 N2 Cu1 O1 -3.0(5) . . . . ?
C16 N2 Cu1 N1 -10.8(4) . . . . ?
C20 N2 Cu1 N1 164.5(5) . . . . ?
C16 N2 Cu1 N7 81.8(4) . . . . ?
C20 N2 Cu1 N7 -102.9(5) . . . . ?
C15 N1 Cu1 O7 -162.8(3) . . . . ?
C1 N1 Cu1 O7 -41.4(3) . . . . ?
C14 N1 Cu1 O7 81.4(3) . . . . ?
C15 N1 Cu1 O1 82.4(6) . . . . ?
C1 N1 Cu1 O1 -156.3(5) . . . . ?
C14 N1 Cu1 O1 -33.5(7) . . . . ?
C15 N1 Cu1 N2 27.7(3) . . . . ?
C1 N1 Cu1 N2 149.0(3) . . . . ?
C14 N1 Cu1 N2 -88.2(3) . . . . ?
C15 N1 Cu1 N7 -64.6(3) . . . . ?
C1 N1 Cu1 N7 56.8(3) . . . . ?
C14 N1 Cu1 N7 179.6(3) . . . . ?
C61 N7 Cu1 O7 113(3) . . . . ?
C61 N7 Cu1 O1 -150(3) . . . . ?
C61 N7 Cu1 N2 -60(3) . . . . ?
C61 N7 Cu1 N1 22(3) . . . . ?
P1 O3 Cu2 O5 -18.4(3) . . . . ?
P1 O3 Cu2 N4 93.8(5) . . . . ?
P1 O3 Cu2 N3 163.7(3) . . . . ?
P1 O3 Cu2 O8 -108.3(3) . . . . ?
P2 O5 Cu2 O3 8.6(3) . . . . ?
P2 O5 Cu2 N4 -156.7(3) . . . . ?
P2 O5 Cu2 N3 176.9(7) . . . . ?
P2 O5 Cu2 O8 99.0(3) . . . . ?
C36 N4 Cu2 O3 88.6(6) . . . . ?
C40 N4 Cu2 O3 -89.7(6) . . . . ?
C36 N4 Cu2 O5 -158.1(3) . . . . ?
C40 N4 Cu2 O5 23.6(4) . . . . ?
C36 N4 Cu2 N3 17.3(3) . . . . ?
C40 N4 Cu2 N3 -161.0(4) . . . . ?
C36 N4 Cu2 O8 -68.5(4) . . . . ?
C40 N4 Cu2 O8 113.1(4) . . . . ?
C35 N3 Cu2 O3 161.7(3) . . . . ?
C34 N3 Cu2 O3 42.3(3) . . . . ?
C21 N3 Cu2 O3 -82.4(3) . . . . ?
C35 N3 Cu2 O5 -6.7(10) . . . . ?
C34 N3 Cu2 O5 -126.0(8) . . . . ?
C21 N3 Cu2 O5 109.2(8) . . . . ?
C35 N3 Cu2 N4 -33.3(3) . . . . ?
C34 N3 Cu2 N4 -152.7(3) . . . . ?
C21 N3 Cu2 N4 82.6(3) . . . . ?
C35 N3 Cu2 O8 71.4(3) . . . . ?
C34 N3 Cu2 O8 -48.0(3) . . . . ?
C21 N3 Cu2 O8 -172.7(3) . . . . ?
P2 O6 Cu3 O2 40.8(3) . . . 2_756 ?
P2 O6 Cu3 N6 -134.5(9) . . . . ?
P2 O6 Cu3 N5 -150.5(3) . . . . ?
C60 N6 Cu3 O6 145.7(9) . . . . ?
C56 N6 Cu3 O6 -29.1(12) . . . . ?
C60 N6 Cu3 O2 -29.7(4) . . . 2_756 ?
C56 N6 Cu3 O2 155.5(3) . . . 2_756 ?
C60 N6 Cu3 N5 161.8(4) . . . . ?
C56 N6 Cu3 N5 -13.0(3) . . . . ?
C55 N5 Cu3 O6 -153.9(3) . . . . ?
C41 N5 Cu3 O6 -33.1(3) . . . . ?
C54 N5 Cu3 O6 90.9(2) . . . . ?
C55 N5 Cu3 O2 -30.0(7) . . . 2_756 ?
C41 N5 Cu3 O2 90.8(6) . . . 2_756 ?
C54 N5 Cu3 O2 -145.2(5) . . . 2_756 ?
C55 N5 Cu3 N6 28.4(3) . . . . ?
C41 N5 Cu3 N6 149.2(3) . . . . ?
C54 N5 Cu3 N6 -86.8(3) . . . . ?
