#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178782 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/36/4103679.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_4103679
loop_
_publ_author_name
'Rui Cao'
'Peter Müller'
'Stephen J. Lippard'
_publ_section_title
;
 Tripodal Tris-tacn and Tris-dpa Platforms for Assembling
 Phosphate-Templated Trimetallic Centers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17366
_journal_page_last               17369
_journal_paper_doi               10.1021/ja108212v
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C42 H66 As Cl3 Cu3 F6 N10 O5.75 P'
_chemical_formula_weight         1319.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.256(3)
_cell_length_b                   15.256(3)
_cell_length_c                   40.393(16)
_cell_measurement_reflns_used    1269
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.16
_cell_measurement_theta_min      2.54
_cell_volume                     8142(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1950
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            35984
_diffrn_reflns_theta_full        23.37
_diffrn_reflns_theta_max         23.37
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.9419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4044
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.663
_refine_diff_density_min         -2.588
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1851P)²+88.6933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2481
_refine_ls_wR_factor_ref         0.2851
_reflns_number_gt                1730
_reflns_number_total             2620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108212v_si_008.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4103679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
As1 As 0.6667 0.3333 0.11357(9) 0.0681(10) Uani 1 3 d S
C1 C 0.6372(10) 0.4055(9) -0.0642(3) 0.036(3) Uani 1 1 d .
H1A H 0.5642 0.3782 -0.0600 0.043 Uiso 1 1 calc R
H1B H 0.6483 0.4146 -0.0884 0.043 Uiso 1 1 calc R
C2 C 0.6978(10) 0.5079(10) -0.0471(3) 0.033(3) Uani 1 1 d .
C3 C 0.7236(10) 0.5165(10) -0.0137(3) 0.039(3) Uani 1 1 d .
H3 H 0.7058 0.4562 -0.0018 0.046 Uiso 1 1 calc R
C4 C 0.7722(9) 0.6053(8) 0.0028(3) 0.024(3) Uani 1 1 d .
C5 C 0.7974(9) 0.6941(9) -0.0152(3) 0.030(3) Uani 1 1 d .
H5 H 0.8314 0.7582 -0.0046 0.037 Uiso 1 1 calc R
C6 C 0.7722(9) 0.6870(10) -0.0481(3) 0.036(3) Uani 1 1 d .
H6 H 0.7865 0.7468 -0.0597 0.043 Uiso 1 1 calc R
C7 C 0.7274(9) 0.5969(9) -0.0645(3) 0.034(3) Uani 1 1 d .
H7 H 0.7164 0.5949 -0.0877 0.041 Uiso 1 1 calc R
C8 C 0.7952(9) 0.6098(10) 0.0396(3) 0.031(3) Uani 1 1 d .
H8A H 0.8074 0.5536 0.0451 0.037 Uiso 1 1 calc R
H8B H 0.8584 0.6740 0.0443 0.037 Uiso 1 1 calc R
C9 C 0.7112(8) 0.6990(8) 0.0638(3) 0.025(3) Uani 1 1 d .
H9A H 0.6403 0.6848 0.0638 0.031 Uiso 1 1 calc R
H9B H 0.7460 0.7416 0.0443 0.031 Uiso 1 1 calc R
C10 C 0.7631(9) 0.7544(8) 0.0948(3) 0.026(3) Uani 1 1 d .
H10A H 0.8367 0.7804 0.0928 0.032 Uiso 1 1 calc R
H10B H 0.7527 0.8131 0.0978 0.032 Uiso 1 1 calc R
C11 C 0.6179(9) 0.6620(9) 0.1329(3) 0.033(3) Uani 1 1 d .
H11A H 0.5882 0.6816 0.1146 0.040 Uiso 1 1 calc R
H11B H 0.6198 0.7005 0.1529 0.040 Uiso 1 1 calc R
C12 C 0.5526(9) 0.5489(10) 0.1396(3) 0.035(3) Uani 1 1 d .
H12A H 0.5655 0.5334 0.1623 0.042 Uiso 1 1 calc R
H12B H 0.4802 0.5285 0.1379 0.042 Uiso 1 1 calc R
C13 C 0.5376(8) 0.4929(9) 0.0824(3) 0.032(3) Uani 1 1 d .
H13A H 0.5180 0.5457 0.0820 0.038 Uiso 1 1 calc R
H13B H 0.4756 0.4269 0.0786 0.038 Uiso 1 1 calc R
C14 C 0.6113(8) 0.5128(9) 0.0541(3) 0.028(3) Uani 1 1 d .
H14A H 0.6190 0.4527 0.0507 0.033 Uiso 1 1 calc R
H14B H 0.5842 0.5250 0.0334 0.033 Uiso 1 1 calc R
Cl1 Cl 0.9015(2) 0.6443(2) 0.12806(7) 0.0319(8) Uani 1 1 d .
Cu1 Cu 0.73266(10) 0.56417(10) 0.11373(3) 0.0224(5) Uani 1 1 d .
F1 F 0.2811(8) 0.5695(7) 0.1440(2) 0.074(3) Uani 1 1 d .
F2 F 0.9313(14) 0.9089(12) 0.0254(5) 0.109(7) Uani 0.60 1 d P
F2A F 0.921(2) 0.9984(19) 0.0747(7) 0.103(10) Uani 0.40 1 d P
N1 N 0.6667 0.3333 -0.0525(4) 0.023(4) Uani 1 3 d S
N2 N 0.7124(7) 0.6032(7) 0.0618(2) 0.025(2) Uani 1 1 d .
N3 N 0.7230(7) 0.6870(7) 0.1240(2) 0.025(2) Uani 1 1 d .
H3A H 0.7650 0.7198 0.1419 0.030 Uiso 1 1 calc R
N4 N 0.5773(6) 0.4916(7) 0.1151(2) 0.023(2) Uani 1 1 d .
H4 H 0.5515 0.4252 0.1221 0.027 Uiso 1 1 calc R
O1 O 0.7387(6) 0.4451(5) 0.1022(2) 0.036(2) Uani 1 1 d .
O2 O 0.6667 0.3333 0.1537(4) 0.075(6) Uani 1 3 d S
O1S O 0.0207(15) 0.8822(15) 0.1354(5) 0.053(5) Uiso 0.50 1 d P
O2S O 1.0000 1.0000 0.0893(15) 0.031(14) Uiso 0.25 3 d SP
P1 P 0.3333 0.6667 0.1667 0.036(2) Uani 1 6 d S
P2 P 1.0000 1.0000 0.0497(4) 0.023(3) Uani 0.38 3 d SP
P2A P 1.0000 1.0000 0.0000 0.034(8) Uani 0.24 6 d SP
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
O1 As1 O1 111.8(3) 3_665 .
O1 As1 O1 111.8(3) 3_665 2_655
O1 As1 O1 111.8(3) . 2_655
O1 As1 O2 107.0(4) 3_665 .
O1 As1 O2 107.0(4) . .
O1 As1 O2 107.0(4) 2_655 .
N1 C1 C2 111.5(10) . .
N1 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
N1 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
C7 C2 C3 117.4(12) . .
C7 C2 C1 120.3(11) . .
C3 C2 C1 122.3(11) . .
C4 C3 C2 124.1(12) . .
C4 C3 H3 118.0 . .
C2 C3 H3 118.0 . .
C3 C4 C5 117.3(11) . .
C3 C4 C8 121.8(11) . .
C5 C4 C8 120.8(11) . .
C6 C5 C4 119.4(12) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C7 C6 C5 122.0(12) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C6 C7 C2 119.5(12) . .
C6 C7 H7 120.2 . .
C2 C7 H7 120.2 . .
N2 C8 C4 114.3(9) . .
N2 C8 H8A 108.7 . .
C4 C8 H8A 108.7 . .
N2 C8 H8B 108.7 . .
C4 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
N2 C9 C10 110.0(9) . .
N2 C9 H9A 109.7 . .
C10 C9 H9A 109.7 . .
N2 C9 H9B 109.7 . .
C10 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
N3 C10 C9 110.8(9) . .
N3 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
N3 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
N3 C11 C12 110.0(9) . .
N3 C11 H11A 109.7 . .
C12 C11 H11A 109.7 . .
N3 C11 H11B 109.7 . .
C12 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
N4 C12 C11 109.4(9) . .
N4 C12 H12A 109.8 . .
C11 C12 H12A 109.8 . .
N4 C12 H12B 109.8 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.2 . .
N4 C13 C14 114.3(9) . .
N4 C13 H13A 108.7 . .
C14 C13 H13A 108.7 . .
N4 C13 H13B 108.7 . .
C14 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
N2 C14 C13 110.2(9) . .
N2 C14 H14A 109.6 . .
C13 C14 H14A 109.6 . .
N2 C14 H14B 109.6 . .
C13 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
O1 Cu1 N3 177.7(4) . .
O1 Cu1 N4 94.9(3) . .
N3 Cu1 N4 83.9(4) . .
O1 Cu1 N2 95.9(4) . .
N3 Cu1 N2 82.0(4) . .
N4 Cu1 N2 83.8(3) . .
O1 Cu1 Cl1 89.6(2) . .
N3 Cu1 Cl1 92.2(3) . .
N4 Cu1 Cl1 164.0(3) . .
N2 Cu1 Cl1 111.1(2) . .
P2 F2 P2A 77.3(8) . .
O2S F2A P2 67(3) . .
C1 N1 C1 110.0(8) 2_655 3_665
C1 N1 C1 110.0(8) 2_655 .
C1 N1 C1 110.0(8) 3_665 .
C9 N2 C14 114.0(9) . .
C9 N2 C8 113.1(9) . .
C14 N2 C8 112.4(9) . .
C9 N2 Cu1 106.4(7) . .
C14 N2 Cu1 99.4(7) . .
C8 N2 Cu1 110.5(7) . .
C10 N3 C11 112.8(9) . .
C10 N3 Cu1 106.7(7) . .
C11 N3 Cu1 112.6(7) . .
C10 N3 H3A 108.2 . .
C11 N3 H3A 108.2 . .
Cu1 N3 H3A 108.2 . .
C13 N4 C12 111.5(9) . .
C13 N4 Cu1 110.2(7) . .
C12 N4 Cu1 105.3(7) . .
C13 N4 H4 109.9 . .
C12 N4 H4 109.9 . .
Cu1 N4 H4 109.9 . .
As1 O1 Cu1 128.3(5) . .
F2A O2S F2A 102(3) 3_675 2_765
F2A O2S F2A 102(3) 3_675 .
F2A O2S F2A 102(3) 2_765 .
F2A O2S P2 64(3) 3_675 .
F2A O2S P2 64(3) 2_765 .
F2A O2S P2 64(3) . .
F1 P1 F1 179.996(4) 3_565 15
F1 P1 F1 89.8(4) 3_565 .
F1 P1 F1 90.2(4) 15 .
F1 P1 F1 89.8(4) 3_565 2_665
F1 P1 F1 90.2(4) 15 2_665
F1 P1 F1 89.8(4) . 2_665
F1 P1 F1 90.2(4) 3_565 13_565
F1 P1 F1 89.8(4) 15 13_565
F1 P1 F1 180.0(5) . 13_565
F1 P1 F1 90.2(4) 2_665 13_565
F1 P1 F1 90.2(4) 3_565 14_455
F1 P1 F1 89.8(4) 15 14_455
F1 P1 F1 90.2(4) . 14_455
F1 P1 F1 179.997(2) 2_665 14_455
F1 P1 F1 89.7(4) 13_565 14_455
F2A P2 F2A 83(2) 3_675 .
F2A P2 F2A 83(2) 3_675 2_765
F2A P2 F2A 83(2) . 2_765
F2A P2 F2 102.6(14) 3_675 3_675
F2A P2 F2 89.5(14) . 3_675
F2A P2 F2 169.9(13) 2_765 3_675
F2A P2 F2 169.9(13) 3_675 .
F2A P2 F2 102.6(14) . .
F2A P2 F2 89.5(14) 2_765 .
F2 P2 F2 86.1(12) 3_675 .
F2A P2 F2 89.5(14) 3_675 2_765
F2A P2 F2 169.9(13) . 2_765
F2A P2 F2 102.6(14) 2_765 2_765
F2 P2 F2 86.1(12) 3_675 2_765
F2 P2 F2 86.1(12) . 2_765
F2A P2 O2S 49.7(14) 3_675 .
F2A P2 O2S 49.7(14) . .
F2A P2 O2S 49.7(14) 2_765 .
F2 P2 O2S 128.0(8) 3_675 .
F2 P2 O2S 128.0(8) . .
F2 P2 O2S 128.0(8) 2_765 .
F2A P2 P2A 130.3(14) 3_675 .
F2A P2 P2A 130.3(14) . .
F2A P2 P2A 130.3(14) 2_765 .
F2 P2 P2A 52.0(8) 3_675 .
F2 P2 P2A 52.0(8) . .
F2 P2 P2A 52.0(8) 2_765 .
O2S P2 P2A 180.000(4) . .
F2 P2A F2 84.1(9) 11_565 12_655
F2 P2A F2 95.9(9) 11_565 3_675
F2 P2A F2 180.0(16) 12_655 3_675
F2 P2A F2 84.1(9) 11_565 10_775
F2 P2A F2 84.1(9) 12_655 10_775
F2 P2A F2 95.9(9) 3_675 10_775
F2 P2A F2 95.9(9) 11_565 .
F2 P2A F2 95.9(9) 12_655 .
F2 P2A F2 84.1(9) 3_675 .
F2 P2A F2 180.0(11) 10_775 .
F2 P2A F2 180.0(11) 11_565 2_765
F2 P2A F2 95.9(9) 12_655 2_765
F2 P2A F2 84.1(9) 3_675 2_765
F2 P2A F2 95.9(9) 10_775 2_765
F2 P2A F2 84.1(9) . 2_765
F2 P2A P2 50.7(6) 11_565 10_775
F2 P2A P2 50.7(6) 12_655 10_775
F2 P2A P2 129.3(6) 3_675 10_775
F2 P2A P2 50.7(6) 10_775 10_775
F2 P2A P2 129.3(6) . 10_775
F2 P2A P2 129.3(6) 2_765 10_775
F2 P2A P2 129.3(6) 11_565 .
F2 P2A P2 129.3(6) 12_655 .
F2 P2A P2 50.7(6) 3_675 .
F2 P2A P2 129.3(6) 10_775 .
F2 P2A P2 50.7(6) . .
F2 P2A P2 50.7(6) 2_765 .
P2 P2A P2 180.000(1) 10_775 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 O1 1.566(7) 3_665
As1 O1 1.566(7) .
As1 O1 1.566(7) 2_655
As1 O2 1.620(17) .
C1 N1 1.462(13) .
C1 C2 1.526(17) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.389(18) .
C2 C3 1.392(18) .
C3 C4 1.350(17) .
C3 H3 0.9500 .
C4 C5 1.410(16) .
C4 C8 1.521(16) .
C5 C6 1.373(18) .
C5 H5 0.9500 .
C6 C7 1.364(18) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 N2 1.511(14) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.474(14) .
C9 C10 1.495(15) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N3 1.482(14) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N3 1.494(15) .
C11 C12 1.524(17) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N4 1.489(15) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N4 1.457(15) .
C13 C14 1.523(16) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N2 1.500(14) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
Cl1 Cu1 2.306(3) .
Cu1 O1 1.921(8) .
Cu1 N3 1.996(9) .
Cu1 N4 2.054(9) .
Cu1 N2 2.245(10) .
F1 P1 1.577(8) .
F2 P2 1.591(18) .
F2 P2A 1.622(18) .
F2A O2S 1.33(4) .
F2A P2 1.56(3) .
N1 C1 1.462(13) 2_655
N1 C1 1.462(13) 3_665
N3 H3A 0.9300 .
N4 H4 0.9300 .
O2S F2A 1.33(4) 3_675
O2S F2A 1.33(4) 2_765
O2S P2 1.60(6) .
P1 F1 1.577(8) 3_565
P1 F1 1.577(8) 15
P1 F1 1.577(8) 2_665
P1 F1 1.577(8) 13_565
P1 F1 1.577(8) 14_455
P2 F2A 1.56(3) 3_675
P2 F2A 1.56(3) 2_765
P2 F2 1.591(18) 3_675
P2 F2 1.591(18) 2_765
P2 P2A 2.007(14) .
P2A F2 1.622(18) 11_565
P2A F2 1.622(18) 12_655
P2A F2 1.622(18) 3_675
P2A F2 1.622(18) 10_775
P2A F2 1.622(18) 2_765
P2A P2 2.007(14) 10_775
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
N4 H4 O1 0.93 2.19 2.912(12) 134.1 2_655
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_4
N1 C1 C2 C7 143.4(12) . .
N1 C1 C2 C3 -38.2(17) . .
C7 C2 C3 C4 2(2) . .
C1 C2 C3 C4 -176.2(12) . .
C2 C3 C4 C5 0.5(19) . .
C2 C3 C4 C8 177.8(11) . .
C3 C4 C5 C6 -0.2(17) . .
C8 C4 C5 C6 -177.6(10) . .
C4 C5 C6 C7 -3.0(18) . .
C5 C6 C7 C2 5.8(19) . .
C3 C2 C7 C6 -5.2(18) . .
C1 C2 C7 C6 173.2(11) . .
C3 C4 C8 N2 -89.0(14) . .
C5 C4 C8 N2 88.2(13) . .
N2 C9 C10 N3 -50.4(12) . .
N3 C11 C12 N4 -40.1(13) . .
N4 C13 C14 N2 -49.0(13) . .
C2 C1 N1 C1 168.8(10) . 2_655
C2 C1 N1 C1 -70.0(18) . 3_665
C10 C9 N2 C14 131.1(10) . .
C10 C9 N2 C8 -99.0(11) . .
C10 C9 N2 Cu1 22.5(10) . .
C13 C14 N2 C9 -65.2(12) . .
C13 C14 N2 C8 164.5(9) . .
C13 C14 N2 Cu1 47.5(10) . .
C4 C8 N2 C9 -77.8(12) . .
C4 C8 N2 C14 53.0(13) . .
C4 C8 N2 Cu1 163.1(8) . .
O1 Cu1 N2 C9 -176.9(7) . .
N3 Cu1 N2 C9 4.1(7) . .
N4 Cu1 N2 C9 88.8(7) . .
Cl1 Cu1 N2 C9 -85.1(6) . .
O1 Cu1 N2 C14 64.5(6) . .
N3 Cu1 N2 C14 -114.4(7) . .
N4 Cu1 N2 C14 -29.8(6) . .
Cl1 Cu1 N2 C14 156.3(5) . .
O1 Cu1 N2 C8 -53.8(8) . .
N3 Cu1 N2 C8 127.3(8) . .
N4 Cu1 N2 C8 -148.1(8) . .
Cl1 Cu1 N2 C8 38.0(8) . .
C9 C10 N3 C11 -71.2(11) . .
C9 C10 N3 Cu1 52.9(10) . .
C12 C11 N3 C10 134.2(10) . .
C12 C11 N3 Cu1 13.3(12) . .
O1 Cu1 N3 C10 -56(9) . .
N4 Cu1 N3 C10 -114.2(7) . .
N2 Cu1 N3 C10 -29.6(7) . .
Cl1 Cu1 N3 C10 81.4(7) . .
O1 Cu1 N3 C11 68(9) . .
N4 Cu1 N3 C11 10.1(8) . .
N2 Cu1 N3 C11 94.7(8) . .
Cl1 Cu1 N3 C11 -154.3(7) . .
C14 C13 N4 C12 136.0(10) . .
C14 C13 N4 Cu1 19.4(12) . .
C11 C12 N4 C13 -73.0(12) . .
C11 C12 N4 Cu1 46.5(10) . .
O1 Cu1 N4 C13 -88.9(7) . .
N3 Cu1 N4 C13 89.1(7) . .
N2 Cu1 N4 C13 6.6(7) . .
Cl1 Cu1 N4 C13 165.5(8) . .
O1 Cu1 N4 C12 150.8(7) . .
N3 Cu1 N4 C12 -31.2(7) . .
N2 Cu1 N4 C12 -113.8(7) . .
Cl1 Cu1 N4 C12 45.1(14) . .
O1 As1 O1 Cu1 -172.6(4) 3_665 .
O1 As1 O1 Cu1 61.1(11) 2_655 .
O2 As1 O1 Cu1 -55.7(6) . .
N3 Cu1 O1 As1 -93(9) . .
N4 Cu1 O1 As1 -35.1(7) . .
N2 Cu1 O1 As1 -119.4(7) . .
Cl1 Cu1 O1 As1 129.4(6) . .
P2 F2A O2S F2A 52(3) . 3_675
P2 F2A O2S F2A -52(3) . 2_765
O2S F2A P2 F2A -41.7(8) . 3_675
O2S F2A P2 F2A 41.7(8) . 2_765
O2S F2A P2 F2 -144.6(12) . 3_675
O2S F2A P2 F2 129.5(11) . .
O2S F2A P2 F2 -80(10) . 2_765
O2S F2A P2 P2A 180.000(9) . .
P2A F2 P2 F2A -108(10) . 3_675
P2A F2 P2 F2A 131.8(14) . .
P2A F2 P2 F2A -145.9(13) . 2_765
P2A F2 P2 F2 43.2(5) . 3_675
P2A F2 P2 F2 -43.2(5) . 2_765
P2A F2 P2 O2S 180.000(4) . .
F2A O2S P2 F2A -120.000(7) 2_765 3_675
F2A O2S P2 F2A 120.000(6) . 3_675
F2A O2S P2 F2A -120.000(5) 3_675 .
F2A O2S P2 F2A 120.000(7) 2_765 .
F2A O2S P2 F2A 120.000(10) 3_675 2_765
F2A O2S P2 F2A -120.000(11) . 2_765
F2A O2S P2 F2 -72.6(16) 3_675 3_675
F2A O2S P2 F2 167.4(16) 2_765 3_675
F2A O2S P2 F2 47.4(16) . 3_675
F2A O2S P2 F2 167.4(16) 3_675 .
F2A O2S P2 F2 47.4(16) 2_765 .
F2A O2S P2 F2 -72.6(16) . .
F2A O2S P2 F2 47.4(16) 3_675 2_765
F2A O2S P2 F2 -72.6(16) 2_765 2_765
F2A O2S P2 F2 167.4(16) . 2_765
F2A O2S P2 P2A 178(100) 3_675 .
F2A O2S P2 P2A 58(34) 2_765 .
F2A O2S P2 P2A -62(34) . .
P2 F2 P2A F2 -137.7(4) . 11_565
P2 F2 P2A F2 137.7(4) . 12_655
P2 F2 P2A F2 -42.3(4) . 3_675
P2 F2 P2A F2 0(100) . 10_775
P2 F2 P2A F2 42.3(4) . 2_765
P2 F2 P2A P2 180.000(3) . 10_775
F2A P2 P2A F2 -132.6(16) 3_675 11_565
F2A P2 P2A F2 -12.6(16) . 11_565
F2A P2 P2A F2 107.4(16) 2_765 11_565
F2 P2 P2A F2 -60.000(2) 3_675 11_565
F2 P2 P2A F2 60.000(1) . 11_565
F2 P2 P2A F2 180.0 2_765 11_565
O2S P2 P2A F2 50(100) . 11_565
F2A P2 P2A F2 107.4(16) 3_675 12_655
F2A P2 P2A F2 -132.6(16) . 12_655
F2A P2 P2A F2 -12.6(16) 2_765 12_655
F2 P2 P2A F2 180.000(4) 3_675 12_655
F2 P2 P2A F2 -60.000(5) . 12_655
F2 P2 P2A F2 60.000(6) 2_765 12_655
O2S P2 P2A F2 -70(100) . 12_655
F2A P2 P2A F2 -72.6(16) 3_675 3_675
F2A P2 P2A F2 47.4(16) . 3_675
F2A P2 P2A F2 167.4(16) 2_765 3_675
F2 P2 P2A F2 120.000(10) . 3_675
F2 P2 P2A F2 -120.000(9) 2_765 3_675
O2S P2 P2A F2 110(100) . 3_675
F2A P2 P2A F2 -12.6(16) 3_675 10_775
F2A P2 P2A F2 107.4(16) . 10_775
F2A P2 P2A F2 -132.6(16) 2_765 10_775
F2 P2 P2A F2 60.000(3) 3_675 10_775
F2 P2 P2A F2 180.000(3) . 10_775
F2 P2 P2A F2 -60.000(3) 2_765 10_775
O2S P2 P2A F2 170(100) . 10_775
F2A P2 P2A F2 167.4(16) 3_675 .
F2A P2 P2A F2 -72.6(16) . .
F2A P2 P2A F2 47.4(16) 2_765 .
F2 P2 P2A F2 -120.000(2) 3_675 .
F2 P2 P2A F2 120.000(3) 2_765 .
O2S P2 P2A F2 -10(100) . .
F2A P2 P2A F2 47.4(16) 3_675 2_765
F2A P2 P2A F2 167.4(16) . 2_765
F2A P2 P2A F2 -72.6(16) 2_765 2_765
F2 P2 P2A F2 120.000(2) 3_675 2_765
F2 P2 P2A F2 -120.000(2) . 2_765
O2S P2 P2A F2 -130(100) . 2_765
F2A P2 P2A P2 0(100) 3_675 10_775
F2A P2 P2A P2 0(57) . 10_775
F2A P2 P2A P2 0(100) 2_765 10_775
F2 P2 P2A P2 0.0(7) 3_675 10_775
F2 P2 P2A P2 0(100) . 10_775
F2 P2 P2A P2 0(100) 2_765 10_775
O2S P2 P2A P2 0.0 . 10_775
