#------------------------------------------------------------------------------
#$Date: 2018-09-10 17:29:45 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210772 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/23/7102304.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_7102304
loop_
_publ_author_name
'Medlycott, Elaine A.'
'Hanan, Garry S.'
_publ_section_title
;
 Minimal structural reorganisation in the electrochemical oxidation of a
 dinuclear, double helical Cu(I) complex of a triazine-based pentadentate
 ligand
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   46
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4884
_journal_page_last               4886
_journal_paper_doi               10.1039/b711765e
_journal_year                    2007
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety
'C44 H28 Cu2 N10 O4, C2 H6 O, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C50 H40 Cu2 F12 N12 O5 P2'
_chemical_formula_weight         1305.96
_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                96.286(4)
_cell_angle_beta                 103.165(4)
_cell_angle_gamma                110.023(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4580(12)
_cell_length_b                   11.8380(12)
_cell_length_c                   21.346(2)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.93
_cell_measurement_theta_min      4.19
_cell_volume                     2592.6(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker AXS Smart 4K/Platform'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35310
_diffrn_reflns_theta_full        59.02
_diffrn_reflns_theta_max         59.02
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        4.80
_diffrn_standards_number         68
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.7600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1125P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                5344
_reflns_number_total             7246
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b711765e.txt
_cod_data_source_block           Cu(II)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (92
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (159
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (228 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102304
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
Cu1 Cu 0.25822(6) 0.40143(5) 0.24083(3) 0.0286(2) Uani 1 1 d .
Cu2 Cu 0.37748(6) 0.17240(5) 0.25199(3) 0.0292(2) Uani 1 1 d .
N1 N 0.3480(3) 0.5808(3) 0.29063(17) 0.0282(9) Uani 1 1 d .
N2 N 0.2070(3) 0.3873(3) 0.32126(17) 0.0269(8) Uani 1 1 d .
N3 N 0.1551(3) 0.2125(3) 0.22282(17) 0.0285(9) Uani 1 1 d .
N4 N 0.3114(3) 0.1520(3) 0.15109(17) 0.0263(8) Uani 1 1 d .
N5 N 0.5409(3) 0.1617(3) 0.21789(18) 0.0312(9) Uani 1 1 d .
N6 N 0.1229(3) 0.4175(3) 0.15266(17) 0.0282(9) Uani 1 1 d .
N7 N 0.3615(3) 0.4195(3) 0.17447(17) 0.0267(8) Uani 1 1 d .
N8 N 0.4746(3) 0.3598(3) 0.29224(17) 0.0275(8) Uani 1 1 d .
N9 N 0.3717(3) 0.1753(3) 0.34241(17) 0.0295(9) Uani 1 1 d .
N10 N 0.2723(4) -0.0114(3) 0.24680(18) 0.0301(9) Uani 1 1 d .
O1 O 0.0231(3) 0.0716(3) 0.27043(15) 0.0366(8) Uani 1 1 d .
O2 O -0.0179(3) 0.0829(3) 0.13493(16) 0.0412(8) Uani 1 1 d .
O3 O 0.56023(13) 0.4909(2) 0.39601(14) 0.0362(8) Uani 1 1 d D
O4 O 0.6627(3) 0.5143(3) 0.28760(15) 0.0425(8) Uani 1 1 d .
C1 C 0.4157(4) 0.6784(4) 0.2695(2) 0.0306(11) Uani 1 1 d .
H1 H 0.4258 0.6664 0.2266 0.037 Uiso 1 1 calc R
C2 C 0.4714(5) 0.7963(4) 0.3078(2) 0.0364(12) Uani 1 1 d .
H2 H 0.5191 0.8637 0.2916 0.044 Uiso 1 1 calc R
C3 C 0.4560(5) 0.8131(4) 0.3698(2) 0.0359(12) Uani 1 1 d .
H3 H 0.4940 0.8927 0.3972 0.043 Uiso 1 1 calc R
C4 C 0.3849(4) 0.7135(4) 0.3920(2) 0.0330(11) Uani 1 1 d .
H4 H 0.3727 0.7239 0.4345 0.040 Uiso 1 1 calc R
C5 C 0.3325(4) 0.5995(4) 0.3515(2) 0.0291(10) Uani 1 1 d .
C6 C 0.2531(4) 0.4855(4) 0.3697(2) 0.0306(11) Uani 1 1 d .
C7 C 0.2260(5) 0.4762(4) 0.4295(2) 0.0372(12) Uani 1 1 d .
H7 H 0.2597 0.5462 0.4643 0.045 Uiso 1 1 calc R
C8 C 0.1490(4) 0.3630(4) 0.4374(2) 0.0352(11) Uani 1 1 d .
H8 H 0.1295 0.3546 0.4780 0.042 Uiso 1 1 calc R
C9 C 0.0998(5) 0.2614(4) 0.3860(2) 0.0350(11) Uani 1 1 d .
H9 H 0.0451 0.1835 0.3904 0.042 Uiso 1 1 calc R
C10 C 0.1328(4) 0.2770(4) 0.3288(2) 0.0307(11) Uani 1 1 d .
C11 C 0.0941(4) 0.1755(4) 0.2705(2) 0.0318(11) Uani 1 1 d .
C12 C 0.0979(5) 0.1395(4) 0.1602(2) 0.0291(10) Uani 1 1 d .
C13 C 0.1896(4) 0.1365(4) 0.1195(2) 0.0292(11) Uani 1 1 d .
C14 C 0.1422(5) 0.1093(4) 0.0516(2) 0.0343(11) Uani 1 1 d .
H14 H 0.0554 0.0987 0.0308 0.041 Uiso 1 1 calc R
C15 C 0.2233(5) 0.0980(4) 0.0148(2) 0.0348(11) Uani 1 1 d .
H15 H 0.1943 0.0821 -0.0319 0.042 Uiso 1 1 calc R
C16 C 0.3467(5) 0.1101(4) 0.0463(2) 0.0344(12) Uani 1 1 d .
H16 H 0.4025 0.1002 0.0212 0.041 Uiso 1 1 calc R
C17 C 0.3911(4) 0.1368(4) 0.1146(2) 0.0281(10) Uani 1 1 d .
C18 C 0.5205(4) 0.1487(4) 0.1518(2) 0.0269(10) Uani 1 1 d .
C19 C 0.6160(5) 0.1441(4) 0.1231(2) 0.0352(12) Uani 1 1 d .
H19 H 0.6012 0.1380 0.0770 0.042 Uiso 1 1 calc R
C20 C 0.7319(5) 0.1482(4) 0.1611(3) 0.0411(13) Uani 1 1 d .
H20 H 0.7970 0.1426 0.1417 0.049 Uiso 1 1 calc R
C21 C 0.7520(5) 0.1606(5) 0.2278(3) 0.0474(14) Uani 1 1 d .
H21 H 0.8310 0.1626 0.2552 0.057 Uiso 1 1 calc R
C22 C 0.6555(5) 0.1703(4) 0.2550(3) 0.0418(12) Uani 1 1 d .
H22 H 0.6718 0.1834 0.3014 0.050 Uiso 1 1 calc R
C23 C 0.0012(4) 0.4079(4) 0.1447(2) 0.0334(11) Uani 1 1 d .
H23 H -0.0272 0.4175 0.1827 0.040 Uiso 1 1 calc R
C24 C -0.0865(5) 0.3844(4) 0.0834(2) 0.0371(12) Uani 1 1 d .
H24 H -0.1728 0.3784 0.0793 0.045 Uiso 1 1 calc R
C25 C -0.0440(5) 0.3700(4) 0.0285(2) 0.0392(12) Uani 1 1 d .
H25 H -0.1018 0.3525 -0.0142 0.047 Uiso 1 1 calc R
C26 C 0.0820(5) 0.3812(4) 0.0359(2) 0.0339(11) Uani 1 1 d .
H26 H 0.1123 0.3722 -0.0016 0.041 Uiso 1 1 calc R
C27 C 0.1643(4) 0.4056(4) 0.0985(2) 0.0273(10) Uani 1 1 d .
C28 C 0.3007(4) 0.4171(4) 0.1120(2) 0.0276(10) Uani 1 1 d .
C29 C 0.3670(4) 0.4230(4) 0.0640(2) 0.0294(11) Uani 1 1 d .
H29 H 0.3230 0.4160 0.0194 0.035 Uiso 1 1 calc R
C30 C 0.4943(4) 0.4387(4) 0.0811(2) 0.0322(11) Uani 1 1 d .
H30 H 0.5392 0.4431 0.0486 0.039 Uiso 1 1 calc R
C31 C 0.5586(4) 0.4484(4) 0.1464(2) 0.0301(11) Uani 1 1 d .
H31 H 0.6485 0.4633 0.1595 0.036 Uiso 1 1 calc R
C32 C 0.4878(4) 0.4357(4) 0.1918(2) 0.0278(10) Uani 1 1 d .
C33 C 0.5511(4) 0.4412(4) 0.2624(2) 0.0303(11) Uani 1 1 d .
C34 C 0.4982(4) 0.3897(4) 0.3595(2) 0.0308(11) Uani 1 1 d .
C35 C 0.4280(4) 0.2815(4) 0.3860(2) 0.0313(11) Uani 1 1 d .
C36 C 0.4180(4) 0.2891(4) 0.4502(2) 0.0346(11) Uani 1 1 d .
H36 H 0.4592 0.3647 0.4813 0.042 Uiso 1 1 calc R
C37 C 0.3462(5) 0.1830(4) 0.4673(2) 0.0388(12) Uani 1 1 d .
H37 H 0.3361 0.1856 0.5103 0.047 Uiso 1 1 calc R
C38 C 0.2890(4) 0.0730(4) 0.4216(2) 0.0339(11) Uani 1 1 d .
H38 H 0.2403 -0.0003 0.4331 0.041 Uiso 1 1 calc R
C39 C 0.3039(4) 0.0716(4) 0.3590(2) 0.0293(10) Uani 1 1 d .
C40 C 0.2458(4) -0.0358(4) 0.3043(2) 0.0296(10) Uani 1 1 d .
C41 C 0.1697(4) -0.1536(4) 0.3084(2) 0.0367(12) Uani 1 1 d .
H41 H 0.1516 -0.1693 0.3486 0.044 Uiso 1 1 calc R
C42 C 0.1210(5) -0.2470(4) 0.2539(2) 0.0395(12) Uani 1 1 d .
H42 H 0.0686 -0.3276 0.2561 0.047 Uiso 1 1 calc R
C43 C 0.1490(5) -0.2227(4) 0.1956(2) 0.0378(12) Uani 1 1 d .
H43 H 0.1170 -0.2862 0.1575 0.045 Uiso 1 1 calc R
C44 C 0.2249(5) -0.1034(4) 0.1944(2) 0.0348(11) Uani 1 1 d .
H44 H 0.2439 -0.0865 0.1546 0.042 Uiso 1 1 calc R
P1 P 0.72802(13) 0.16031(11) 0.45472(6) 0.0384(3) Uani 1 1 d .
F11 F 0.6169(3) 0.1042(2) 0.48969(14) 0.0498(8) Uani 1 1 d .
F12 F 0.7565(3) 0.0389(3) 0.45513(16) 0.0643(9) Uani 1 1 d .
F13 F 0.8277(3) 0.2241(3) 0.52474(15) 0.0643(9) Uani 1 1 d .
F14 F 0.6936(3) 0.2795(2) 0.45259(15) 0.0537(8) Uani 1 1 d .
F15 F 0.6194(3) 0.0974(3) 0.38486(14) 0.0652(9) Uani 1 1 d .
F16 F 0.8349(3) 0.2150(3) 0.41818(15) 0.0575(8) Uani 1 1 d .
P2 P 0.57195(13) 0.22248(10) 0.90871(6) 0.0363(3) Uani 1 1 d .
F21 F 0.4415(3) 0.1385(3) 0.92203(15) 0.0647(10) Uani 1 1 d .
F22 F 0.6473(4) 0.1449(3) 0.94332(14) 0.0630(9) Uani 1 1 d .
F23 F 0.6124(3) 0.3137(2) 0.97810(13) 0.0542(8) Uani 1 1 d .
F24 F 0.4984(3) 0.3014(2) 0.87339(14) 0.0455(7) Uani 1 1 d .
F25 F 0.5327(3) 0.1317(2) 0.83969(12) 0.0406(7) Uani 1 1 d .
F26 F 0.7019(3) 0.3083(2) 0.89469(13) 0.0437(7) Uani 1 1 d .
C51 C 0.9012(5) 0.5122(4) 0.4051(2) 0.0423(13) Uani 1 1 d .
H51A H 0.8767 0.4352 0.4210 0.063 Uiso 1 1 calc R
H51B H 0.8280 0.5389 0.3968 0.063 Uiso 1 1 calc R
H51C H 0.9755 0.5755 0.4383 0.063 Uiso 1 1 calc R
C52 C 0.9361(5) 0.4929(4) 0.3440(2) 0.0370(12) Uani 1 1 d .
N53 N 0.9647(4) 0.4786(4) 0.2970(2) 0.0497(11) Uani 1 1 d .
C61 C 0.1965(6) 0.1814(5) 0.8087(3) 0.0682(18) Uani 1 1 d .
H61A H 0.2165 0.2205 0.7723 0.102 Uiso 1 1 calc R
H61B H 0.1124 0.1126 0.7927 0.102 Uiso 1 1 calc R
H61C H 0.2638 0.1509 0.8269 0.102 Uiso 1 1 calc R
C62 C 0.1916(5) 0.2711(5) 0.8599(3) 0.0462(14) Uani 1 1 d .
N63 N 0.1889(5) 0.3421(5) 0.8994(2) 0.0608(14) Uani 1 1 d .
C72 C 0.8128(7) 0.7870(6) 0.3686(3) 0.0734(19) Uani 1 1 d .
H72A H 0.7474 0.8121 0.3414 0.088 Uiso 1 1 calc R
H72B H 0.8349 0.7320 0.3391 0.088 Uiso 1 1 calc R
C73 C 0.9281(6) 0.8949(6) 0.4024(4) 0.077(2) Uani 1 1 d .
H73A H 0.9065 0.9484 0.4324 0.116 Uiso 1 1 calc R
H73B H 0.9612 0.9397 0.3701 0.116 Uiso 1 1 calc R
H73C H 0.9944 0.8697 0.4276 0.116 Uiso 1 1 calc R
O73 O 0.75950(14) 0.7219(2) 0.41527(19) 0.0666(11) Uani 1 1 d D
H73 H 0.6993(19) 0.6529(14) 0.408(2) 0.080 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'
F F 0.0727 0.0534 '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'
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_publ_flag
N2 CU1 N7 163.16(15) y
N2 CU1 N1 79.71(14) y
N7 CU1 N1 95.79(13) y
N2 CU1 N3 79.83(14) y
N7 CU1 N3 103.08(13) y
N1 CU1 N3 159.38(14) y
N2 CU1 N6 119.42(14) y
N7 CU1 N6 77.31(14) y
N1 CU1 N6 101.40(13) y
N3 CU1 N6 90.91(13) y
N9 CU2 N4 158.82(15) y
N9 CU2 N10 79.33(14) y
N4 CU2 N10 91.51(14) y
N9 CU2 N8 79.35(14) y
N4 CU2 N8 107.82(13) y
N10 CU2 N8 158.57(14) y
N9 CU2 N5 123.65(15) y
N4 CU2 N5 76.68(14) y
N10 CU2 N5 101.24(13) y
N8 CU2 N5 92.37(13) y
C1 N1 C5 118.1(4) y
C1 N1 CU1 127.9(3) y
C5 N1 CU1 114.0(3) y
C6 N2 C10 121.0(4) y
C6 N2 CU1 119.3(3) y
C10 N2 CU1 119.6(3) y
C12 N3 C11 116.5(4) y
C12 N3 CU1 123.4(3) y
C11 N3 CU1 113.3(3) y
C13 N4 C17 118.6(4) y
C13 N4 CU2 123.3(3) y
C17 N4 CU2 117.5(3) y
C22 N5 C18 118.6(4) y
C22 N5 CU2 127.0(3) y
C18 N5 CU2 114.3(3) y
C23 N6 C27 118.6(4) y
C23 N6 CU1 127.9(3) y
C27 N6 CU1 111.4(3) y
C32 N7 C28 120.3(4) y
C32 N7 CU1 121.7(3) y
C28 N7 CU1 118.0(3) y
C34 N8 C33 118.3(3) y
C34 N8 CU2 114.2(3) y
C33 N8 CU2 123.3(3) y
C35 N9 C39 120.9(4) y
C35 N9 CU2 119.5(3) y
C39 N9 CU2 119.4(3) y
C44 N10 C40 118.6(4) y
C44 N10 CU2 127.8(3) y
C40 N10 CU2 113.5(3) y
N1 C1 C2 122.5(4) y
N1 C1 H1 118.7 ?
C2 C1 H1 118.7 ?
C3 C2 C1 118.5(4) y
C3 C2 H2 120.8 ?
C1 C2 H2 120.8 ?
C2 C3 C4 119.7(4) y
C2 C3 H3 120.1 ?
C4 C3 H3 120.1 ?
C5 C4 C3 118.7(4) y
C5 C4 H4 120.6 ?
C3 C4 H4 120.6 ?
N1 C5 C4 122.4(4) y
N1 C5 C6 113.9(4) y
C4 C5 C6 123.7(4) y
N2 C6 C7 120.7(4) y
N2 C6 C5 112.9(4) y
C7 C6 C5 126.5(4) y
C8 C7 C6 118.6(4) y
C8 C7 H7 120.7 ?
C6 C7 H7 120.7 ?
C7 C8 C9 120.2(4) y
C7 C8 H8 119.9 ?
C9 C8 H8 119.9 ?
C10 C9 C8 118.0(4) y
C10 C9 H9 121 ?
C8 C9 H9 121 ?
N2 C10 C9 121.7(4) y
N2 C10 C11 113.9(4) y
C9 C10 C11 124.4(4) y
O1 C11 N3 126.8(4) y
O1 C11 C10 120.2(4) y
N3 C11 C10 112.8(4) y
O2 C12 N3 125.9(4) y
O2 C12 C13 118.4(4) y
N3 C12 C13 115.7(4) y
N4 C13 C14 122.8(4) y
N4 C13 C12 118.2(4) y
C14 C13 C12 118.8(4) y
C15 C14 C13 118.7(5) y
C15 C14 H14 120.7 ?
C13 C14 H14 120.7 ?
C16 C15 C14 119.1(4) y
C16 C15 H15 120.4 ?
C14 C15 H15 120.4 ?
C15 C16 C17 120.8(4) y
C15 C16 H16 119.6 ?
C17 C16 H16 119.6 ?
N4 C17 C16 119.9(4) y
N4 C17 C18 116.2(4) y
C16 C17 C18 123.9(4) y
N5 C18 C19 121.1(4) y
N5 C18 C17 115.1(4) y
C19 C18 C17 123.9(4) y
C20 C19 C18 120.1(5) y
C20 C19 H19 119.9 ?
C18 C19 H19 119.9 ?
C19 C20 C21 118.7(4) y
C19 C20 H20 120.7 ?
C21 C20 H20 120.7 ?
C20 C21 C22 119.3(5) y
C20 C21 H21 120.4 ?
C22 C21 H21 120.4 ?
N5 C22 C21 122.1(5) y
N5 C22 H22 118.9 ?
C21 C22 H22 118.9 ?
N6 C23 C24 123.1(4) y
N6 C23 H23 118.5 ?
C24 C23 H23 118.5 ?
C25 C24 C23 117.8(5) y
C25 C24 H24 121.1 ?
C23 C24 H24 121.1 ?
C26 C25 C24 119.8(4) y
C26 C25 H25 120.1 ?
C24 C25 H25 120.1 ?
C25 C26 C27 119.1(4) y
C25 C26 H26 120.4 ?
C27 C26 H26 120.4 ?
N6 C27 C26 121.5(4) y
N6 C27 C28 115.0(4) y
C26 C27 C28 123.6(4) y
N7 C28 C29 119.6(4) y
N7 C28 C27 116.4(4) y
C29 C28 C27 124.0(4) y
C30 C29 C28 120.1(4) y
C30 C29 H29 119.9 ?
C28 C29 H29 119.9 ?
C29 C30 C31 119.9(4) y
C29 C30 H30 120 ?
C31 C30 H30 120 ?
C32 C31 C30 118.1(4) y
C32 C31 H31 121 ?
C30 C31 H31 121 ?
N7 C32 C31 121.7(4) y
N7 C32 C33 117.9(4) y
C31 C32 C33 120.4(4) y
O4 C33 N8 126.6(4) y
O4 C33 C32 118.5(4) y
N8 C33 C32 114.8(4) y
O3 C34 N8 127.8(4) y
O3 C34 C35 120.5(4) y
N8 C34 C35 111.5(4) y
N9 C35 C36 121.3(4) y
N9 C35 C34 114.6(4) y
C36 C35 C34 124.1(4) y
C37 C36 C35 118.0(4) y
C37 C36 H36 121 ?
C35 C36 H36 121 ?
C36 C37 C38 120.0(4) y
C36 C37 H37 120 ?
C38 C37 H37 120 ?
C39 C38 C37 119.0(4) y
C39 C38 H38 120.5 ?
C37 C38 H38 120.5 ?
N9 C39 C38 120.7(4) y
N9 C39 C40 113.4(4) y
C38 C39 C40 125.9(4) y
N10 C40 C41 121.0(4) y
N10 C40 C39 114.1(4) y
C41 C40 C39 124.8(4) y
C42 C41 C40 119.6(4) y
C42 C41 H41 120.2 ?
C40 C41 H41 120.2 ?
C41 C42 C43 119.5(4) y
C41 C42 H42 120.3 ?
C43 C42 H42 120.3 ?
C44 C43 C42 118.4(4) y
C44 C43 H43 120.8 ?
C42 C43 H43 120.8 ?
N10 C44 C43 122.9(4) y
N10 C44 H44 118.5 ?
C43 C44 H44 118.5 ?
F13 P1 F12 92.3(2) y
F13 P1 F16 92.36(18) y
F12 P1 F16 91.71(17) y
F13 P1 F14 89.64(18) y
F12 P1 F14 177.7(2) y
F16 P1 F14 89.36(16) y
F13 P1 F11 89.21(17) y
F12 P1 F11 88.66(16) y
F16 P1 F11 178.37(19) y
F14 P1 F11 90.21(16) y
F13 P1 F15 176.4(2) y
F12 P1 F15 89.96(19) y
F16 P1 F15 90.40(17) y
F14 P1 F15 88.04(18) y
F11 P1 F15 88.01(17) y
F22 P2 F21 90.86(19) y
F22 P2 F25 90.19(15) y
F21 P2 F25 89.56(15) y
F22 P2 F24 178.96(19) y
F21 P2 F24 90.14(18) y
F25 P2 F24 89.52(15) y
F22 P2 F23 89.53(17) y
F21 P2 F23 90.73(16) y
F25 P2 F23 179.59(17) y
F24 P2 F23 90.76(16) y
F22 P2 F26 90.10(18) y
F21 P2 F26 179.0(2) y
F25 P2 F26 90.40(14) y
F24 P2 F26 88.91(15) y
F23 P2 F26 89.31(15) y
C52 C51 H51A 109.5 ?
C52 C51 H51B 109.5 ?
H51A C51 H51B 109.5 ?
C52 C51 H51C 109.5 ?
H51A C51 H51C 109.5 ?
H51B C51 H51C 109.5 ?
N53 C52 C51 179.2(6) y
C62 C61 H61A 109.5 ?
C62 C61 H61B 109.5 ?
H61A C61 H61B 109.5 ?
C62 C61 H61C 109.5 ?
H61A C61 H61C 109.5 ?
H61B C61 H61C 109.5 ?
N63 C62 C61 179.1(6) y
O73 C72 C73 110.5(5) y
O73 C72 H72A 109.5 ?
C73 C72 H72A 109.5 ?
O73 C72 H72B 109.5 ?
C73 C72 H72B 109.5 ?
H72A C72 H72B 108.1 ?
C72 C73 H73A 109.5 ?
C72 C73 H73B 109.5 ?
H73A C73 H73B 109.5 ?
C72 C73 H73C 109.5 ?
H73A C73 H73C 109.5 ?
H73B C73 H73C 109.5 ?
C72 O73 H73 128(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 1.943(4) y
Cu1 N7 2.027(3) y
Cu1 N1 2.051(3) y
Cu1 N3 2.083(3) y
Cu1 N6 2.221(4) y
Cu2 N9 1.943(4) y
Cu2 N4 2.071(4) y
Cu2 N10 2.071(4) y
Cu2 N8 2.086(3) y
Cu2 N5 2.194(4) y
N1 C1 1.343(5) y
N1 C5 1.355(5) y
N2 C6 1.329(5) y
N2 C10 1.342(5) y
N3 C12 1.388(5) y
N3 C11 1.389(6) y
N4 C13 1.344(6) y
N4 C17 1.370(5) y
N5 C22 1.334(6) y
N5 C18 1.359(5) y
N6 C23 1.329(6) y
N6 C27 1.356(5) y
N7 C32 1.349(6) y
N7 C28 1.349(6) y
N8 C34 1.381(5) y
N8 C33 1.384(6) y
N9 C35 1.334(5) y
N9 C39 1.343(5) y
N10 C44 1.335(5) y
N10 C40 1.368(6) y
O1 C11 1.220(5) y
O2 C12 1.220(5) y
O3 C34 1.227(5) y
O4 C33 1.225(5) y
C1 C2 1.387(6) y
C1 H1 0.95 ?
C2 C3 1.376(6) y
C2 H2 0.95 ?
C3 C4 1.386(7) y
C3 H3 0.95 ?
C4 C5 1.372(6) y
C4 H4 0.95 ?
C5 C6 1.495(6) y
C6 C7 1.389(6) y
C7 C8 1.383(6) y
C7 H7 0.95 ?
C8 C9 1.390(6) y
C8 H8 0.95 ?
C9 C10 1.371(6) y
C9 H9 0.95 ?
C10 C11 1.499(6) y
C12 C13 1.513(6) y
C13 C14 1.387(6) y
C14 C15 1.376(7) y
C14 H14 0.95 ?
C15 C16 1.370(7) y
C15 H15 0.95 ?
C16 C17 1.392(6) y
C16 H16 0.95 ?
C17 C18 1.464(6) y
C18 C19 1.382(6) y
C19 C20 1.371(7) y
C19 H19 0.95 ?
C20 C21 1.373(7) y
C20 H20 0.95 ?
C21 C22 1.390(7) y
C21 H21 0.95 ?
C22 H22 0.95 ?
C23 C24 1.389(7) y
C23 H23 0.95 ?
C24 C25 1.383(7) y
C24 H24 0.95 ?
C25 C26 1.375(7) y
C25 H25 0.95 ?
C26 C27 1.384(6) y
C26 H26 0.95 ?
C27 C28 1.478(6) y
C28 C29 1.402(6) y
C29 C30 1.361(6) y
C29 H29 0.95 ?
C30 C31 1.392(6) y
C30 H30 0.95 ?
C31 C32 1.388(6) y
C31 H31 0.95 ?
C32 C33 1.500(6) y
C34 C35 1.506(6) y
C35 C36 1.397(6) y
C36 C37 1.384(7) y
C36 H36 0.95 ?
C37 C38 1.386(6) y
C37 H37 0.95 ?
C38 C39 1.383(6) y
C38 H38 0.95 ?
C39 C40 1.472(6) y
C40 C41 1.393(6) y
C41 C42 1.372(6) y
C41 H41 0.95 ?
C42 C43 1.390(7) y
C42 H42 0.95 ?
C43 C44 1.389(6) y
C43 H43 0.95 ?
C44 H44 0.95 ?
P1 F13 1.579(3) y
P1 F12 1.579(3) y
P1 F16 1.591(3) y
P1 F14 1.592(3) y
P1 F11 1.607(3) y
P1 F15 1.614(3) y
P2 F22 1.593(3) y
P2 F21 1.595(3) y
P2 F25 1.596(3) y
P2 F24 1.598(3) y
P2 F23 1.603(3) y
P2 F26 1.604(3) y
C51 C52 1.466(7) y
C51 H51a 0.98 ?
C51 H51b 0.98 ?
C51 H51c 0.98 ?
C52 N53 1.137(6) y
C61 C62 1.463(8) y
C61 H61a 0.98 ?
C61 H61b 0.98 ?
C61 H61c 0.98 ?
C62 N63 1.136(6) y
C72 O73 1.442(7) y
C72 C73 1.451(8) y
C72 H72a 0.99 ?
C72 H72b 0.99 ?
C73 H73a 0.98 ?
C73 H73b 0.98 ?
C73 H73c 0.98 ?
O73 H73 0.84(2) ?
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
O73 H73 O3 0.84(2) 1.97(2) 2.813(2) 177(4)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
N2 CU1 N1 C1 -176.5(4) n
N7 CU1 N1 C1 19.9(4) n
N3 CU1 N1 C1 176.1(4) n
N6 CU1 N1 C1 -58.3(4) n
N2 CU1 N1 C5 2.0(3) n
N7 CU1 N1 C5 -161.7(3) n
N3 CU1 N1 C5 -5.4(6) n
N6 CU1 N1 C5 120.2(3) n
N7 CU1 N2 C6 71.8(6) n
N1 CU1 N2 C6 -3.9(3) n
N3 CU1 N2 C6 173.4(3) n
N6 CU1 N2 C6 -101.3(3) n
N7 CU1 N2 C10 -103.8(5) n
N1 CU1 N2 C10 -179.5(4) n
N3 CU1 N2 C10 -2.2(3) n
N6 CU1 N2 C10 83.1(3) n
N2 CU1 N3 C12 156.0(4) n
N7 CU1 N3 C12 -40.9(4) n
N1 CU1 N3 C12 163.4(4) n
N6 CU1 N3 C12 36.3(3) n
N2 CU1 N3 C11 6.1(3) n
N7 CU1 N3 C11 169.2(3) n
N1 CU1 N3 C11 13.5(6) n
N6 CU1 N3 C11 -113.7(3) n
N9 CU2 N4 C13 8.9(6) n
N10 CU2 N4 C13 72.5(3) n
N8 CU2 N4 C13 -98.1(3) n
N5 CU2 N4 C13 173.7(3) n
N9 CU2 N4 C17 -161.8(4) n
N10 CU2 N4 C17 -98.2(3) n
N8 CU2 N4 C17 91.2(3) n
N5 CU2 N4 C17 3.0(3) n
N9 CU2 N5 C22 -8.2(4) n
N4 CU2 N5 C22 178.3(4) n
N10 CU2 N5 C22 -92.8(4) n
N8 CU2 N5 C22 70.5(4) n
N9 CU2 N5 C18 173.9(3) n
N4 CU2 N5 C18 0.4(3) n
N10 CU2 N5 C18 89.3(3) n
N8 CU2 N5 C18 -107.3(3) n
N2 CU1 N6 C23 -6.6(4) n
N7 CU1 N6 C23 175.4(4) n
N1 CU1 N6 C23 -91.1(4) n
N3 CU1 N6 C23 72.2(4) n
N2 CU1 N6 C27 -169.7(3) n
N7 CU1 N6 C27 12.4(3) n
N1 CU1 N6 C27 105.8(3) n
N3 CU1 N6 C27 -90.8(3) n
N2 CU1 N7 C32 -2.6(7) n
N1 CU1 N7 C32 70.8(3) n
N3 CU1 N7 C32 -100.8(3) n
N6 CU1 N7 C32 171.2(3) n
N2 CU1 N7 C28 178.5(4) n
N1 CU1 N7 C28 -108.1(3) n
N3 CU1 N7 C28 80.3(3) n
N6 CU1 N7 C28 -7.6(3) n
N9 CU2 N8 C34 6.5(3) n
N4 CU2 N8 C34 165.9(3) n
N10 CU2 N8 C34 12.4(6) n
N5 CU2 N8 C34 -117.3(3) n
N9 CU2 N8 C33 163.2(4) n
N4 CU2 N8 C33 -37.3(4) n
N10 CU2 N8 C33 169.2(4) n
N5 CU2 N8 C33 39.4(4) n
N4 CU2 N9 C35 -113.7(4) n
N10 CU2 N9 C35 -179.4(4) n
N8 CU2 N9 C35 -1.6(3) n
N5 CU2 N9 C35 84.1(4) n
N4 CU2 N9 C39 62.0(6) n
N10 CU2 N9 C39 -3.7(3) n
N8 CU2 N9 C39 174.1(3) n
N5 CU2 N9 C39 -100.2(3) n
N9 CU2 N10 C44 -179.3(4) n
N4 CU2 N10 C44 19.9(4) n
N8 CU2 N10 C44 174.7(4) n
N5 CU2 N10 C44 -56.8(4) n
N9 CU2 N10 C40 3.9(3) n
N4 CU2 N10 C40 -156.9(3) n
N8 CU2 N10 C40 -2.1(6) n
N5 CU2 N10 C40 126.4(3) n
C5 N1 C1 C2 1.0(7) n
CU1 N1 C1 C2 179.4(3) n
N1 C1 C2 C3 -0.2(7) n
C1 C2 C3 C4 -0.7(7) n
C2 C3 C4 C5 0.7(7) n
C1 N1 C5 C4 -1.0(6) n
CU1 N1 C5 C4 -179.7(4) n
C1 N1 C5 C6 178.6(4) n
CU1 N1 C5 C6 0.0(5) n
C3 C4 C5 N1 0.2(7) n
C3 C4 C5 C6 -179.4(4) n
C10 N2 C6 C7 0.3(7) n
CU1 N2 C6 C7 -175.2(3) n
C10 N2 C6 C5 -179.5(4) n
CU1 N2 C6 C5 4.9(5) n
N1 C5 C6 N2 -3.0(6) n
C4 C5 C6 N2 176.6(4) n
N1 C5 C6 C7 177.1(4) n
C4 C5 C6 C7 -3.2(7) n
N2 C6 C7 C8 -0.7(7) n
C5 C6 C7 C8 179.1(4) n
C6 C7 C8 C9 -0.2(7) n
C7 C8 C9 C10 1.5(7) n
C6 N2 C10 C9 1.0(7) n
CU1 N2 C10 C9 176.5(3) n
C6 N2 C10 C11 -177.4(4) n
CU1 N2 C10 C11 -1.9(5) n
C8 C9 C10 N2 -1.9(7) n
C8 C9 C10 C11 176.3(4) n
C12 N3 C11 O1 24.3(7) n
CU1 N3 C11 O1 176.4(4) n
C12 N3 C11 C10 -160.7(4) n
CU1 N3 C11 C10 -8.6(5) n
N2 C10 C11 O1 -177.6(4) n
C9 C10 C11 O1 4.0(7) n
N2 C10 C11 N3 7.0(6) n
C9 C10 C11 N3 -171.4(4) n
C11 N3 C12 O2 33.3(6) n
CU1 N3 C12 O2 -115.8(4) n
C11 N3 C12 C13 -149.8(4) n
CU1 N3 C12 C13 61.2(5) n
C17 N4 C13 C14 -2.0(6) n
CU2 N4 C13 C14 -172.6(3) n
C17 N4 C13 C12 173.3(4) n
CU2 N4 C13 C12 2.6(5) n
O2 C12 C13 N4 -153.0(4) n
N3 C12 C13 N4 29.9(6) n
O2 C12 C13 C14 22.5(6) n
N3 C12 C13 C14 -154.7(4) n
N4 C13 C14 C15 -0.2(6) n
C12 C13 C14 C15 -175.4(4) n
C13 C14 C15 C16 2.0(6) n
C14 C15 C16 C17 -1.7(7) n
C13 N4 C17 C16 2.2(6) n
CU2 N4 C17 C16 173.4(3) n
C13 N4 C17 C18 -177.0(3) n
CU2 N4 C17 C18 -5.8(5) n
C15 C16 C17 N4 -0.4(6) n
C15 C16 C17 C18 178.8(4) n
C22 N5 C18 C19 0.2(6) n
CU2 N5 C18 C19 178.2(3) n
C22 N5 C18 C17 178.5(4) n
CU2 N5 C18 C17 -3.5(4) n
N4 C17 C18 N5 6.1(5) n
C16 C17 C18 N5 -173.1(4) n
N4 C17 C18 C19 -175.7(4) n
C16 C17 C18 C19 5.1(7) n
N5 C18 C19 C20 2.3(6) n
C17 C18 C19 C20 -175.8(4) n
C18 C19 C20 C21 -1.9(7) n
C19 C20 C21 C22 -0.9(7) n
C18 N5 C22 C21 -3.0(7) n
CU2 N5 C22 C21 179.2(3) n
C20 C21 C22 N5 3.4(8) n
C27 N6 C23 C24 1.0(6) n
CU1 N6 C23 C24 -161.0(3) n
N6 C23 C24 C25 0.3(7) n
C23 C24 C25 C26 -1.1(7) n
C24 C25 C26 C27 0.6(7) n
C23 N6 C27 C26 -1.5(6) n
CU1 N6 C27 C26 163.3(3) n
C23 N6 C27 C28 -179.8(4) n
CU1 N6 C27 C28 -14.9(4) n
C25 C26 C27 N6 0.7(6) n
C25 C26 C27 C28 178.8(4) n
C32 N7 C28 C29 4.4(6) n
CU1 N7 C28 C29 -176.8(3) n
C32 N7 C28 C27 -176.8(4) n
CU1 N7 C28 C27 2.1(5) n
N6 C27 C28 N7 9.5(5) n
C26 C27 C28 N7 -168.8(4) n
N6 C27 C28 C29 -171.8(4) n
C26 C27 C28 C29 10.0(6) n
N7 C28 C29 C30 -4.0(6) n
C27 C28 C29 C30 177.2(4) n
C28 C29 C30 C31 0.3(6) n
C29 C30 C31 C32 3.0(6) n
C28 N7 C32 C31 -1.0(6) n
CU1 N7 C32 C31 -179.8(3) n
C28 N7 C32 C33 178.3(4) n
CU1 N7 C32 C33 -0.6(5) n
C30 C31 C32 N7 -2.7(6) n
C30 C31 C32 C33 178.0(4) n
C34 N8 C33 O4 27.3(7) n
CU2 N8 C33 O4 -128.5(4) n
C34 N8 C33 C32 -153.3(4) n
CU2 N8 C33 C32 50.9(5) n
N7 C32 C33 O4 -141.4(4) n
C31 C32 C33 O4 37.9(6) n
N7 C32 C33 N8 39.2(5) n
C31 C32 C33 N8 -141.5(4) n
C33 N8 C34 O3 17.0(7) n
CU2 N8 C34 O3 174.9(3) n
C33 N8 C34 C35 -167.6(4) n
CU2 N8 C34 C35 -9.6(4) n
C39 N9 C35 C36 -0.3(7) n
CU2 N9 C35 C36 175.3(3) n
C39 N9 C35 C34 -178.9(4) n
CU2 N9 C35 C34 -3.2(5) n
O3 C34 C35 N9 -175.7(4) n
N8 C34 C35 N9 8.5(5) n
O3 C34 C35 C36 5.9(7) n
N8 C34 C35 C36 -170.0(4) n
N9 C35 C36 C37 -0.8(7) n
C34 C35 C36 C37 177.5(4) n
C35 C36 C37 C38 1.3(7) n
C36 C37 C38 C39 -0.6(7) n
C35 N9 C39 C38 1.0(7) n
CU2 N9 C39 C38 -174.6(3) n
C35 N9 C39 C40 178.4(4) n
CU2 N9 C39 C40 2.8(5) n
C37 C38 C39 N9 -0.6(7) n
C37 C38 C39 C40 -177.6(4) n
C44 N10 C40 C41 -0.7(6) n
CU2 N10 C40 C41 176.4(3) n
C44 N10 C40 C39 179.3(4) n
CU2 N10 C40 C39 -3.6(5) n
N9 C39 C40 N10 0.7(6) n
C38 C39 C40 N10 177.9(4) n
N9 C39 C40 C41 -179.2(4) n
C38 C39 C40 C41 -2.0(7) n
N10 C40 C41 C42 0.3(7) n
C39 C40 C41 C42 -179.8(4) n
C40 C41 C42 C43 0.4(7) n
C41 C42 C43 C44 -0.6(7) n
C40 N10 C44 C43 0.5(7) n
CU2 N10 C44 C43 -176.2(3) n
C42 C43 C44 N10 0.2(7) n
