#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178782 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/36/4103678.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_4103678
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 Cl3 Cu3 F6 N10 O6 P2'
_chemical_formula_weight         1279.96
_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                   15.2562(6)
_cell_length_b                   15.2562(6)
_cell_length_c                   40.444(3)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.54
_cell_volume                     8152.2(8)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            48726
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  0.9313
_exptl_absorpt_correction_T_min  0.8458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3948
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0406
_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)+(0.0508P)²+60.5694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                3212
_reflns_number_total             3696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108212v_si_007.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4103678
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
C1 C 0.6964(3) 0.4361(3) 0.23185(8) 0.0291(7) Uani 1 1 d .
H1A H 0.7694 0.4814 0.2275 0.035 Uiso 1 1 calc R
H1B H 0.6855 0.4350 0.2560 0.035 Uiso 1 1 calc R
C2 C 0.6368(3) 0.4772(3) 0.21471(8) 0.0277(7) Uani 1 1 d .
C3 C 0.6120(3) 0.4579(3) 0.18120(8) 0.0282(7) Uani 1 1 d .
H3 H 0.6309 0.4159 0.1695 0.034 Uiso 1 1 calc R
C4 C 0.5604(2) 0.4984(2) 0.16435(8) 0.0227(6) Uani 1 1 d .
C5 C 0.5346(3) 0.5611(3) 0.18197(9) 0.0271(7) Uani 1 1 d .
H5 H 0.5008 0.5909 0.1711 0.032 Uiso 1 1 calc R
C6 C 0.5579(3) 0.5799(2) 0.21533(9) 0.0274(7) Uani 1 1 d .
H6 H 0.5402 0.6228 0.2270 0.033 Uiso 1 1 calc R
C7 C 0.6066(3) 0.5371(3) 0.23158(8) 0.0282(7) Uani 1 1 d .
H7 H 0.6198 0.5486 0.2546 0.034 Uiso 1 1 calc R
C8 C 0.5397(2) 0.4793(2) 0.12768(8) 0.0240(7) Uani 1 1 d .
H8A H 0.5294 0.4113 0.1225 0.029 Uiso 1 1 calc R
H8B H 0.4758 0.4783 0.1225 0.029 Uiso 1 1 calc R
C9 C 0.6208(2) 0.6515(2) 0.10366(8) 0.0231(6) Uani 1 1 d .
H9A H 0.6915 0.7085 0.1037 0.028 Uiso 1 1 calc R
H9B H 0.5856 0.6589 0.1231 0.028 Uiso 1 1 calc R
C10 C 0.5679(2) 0.6546(2) 0.07211(8) 0.0257(7) Uani 1 1 d .
H10A H 0.4945 0.6056 0.0739 0.031 Uiso 1 1 calc R
H10B H 0.5766 0.7230 0.0693 0.031 Uiso 1 1 calc R
C11 C 0.7148(3) 0.7101(2) 0.03406(9) 0.0269(7) Uani 1 1 d .
H11A H 0.7441 0.7593 0.0524 0.032 Uiso 1 1 calc R
H11B H 0.7131 0.7467 0.0141 0.032 Uiso 1 1 calc R
C12 C 0.7801(3) 0.6623(3) 0.02753(9) 0.0291(7) Uani 1 1 d .
H12A H 0.7669 0.6333 0.0050 0.035 Uiso 1 1 calc R
H12B H 0.8525 0.7145 0.0290 0.035 Uiso 1 1 calc R
C13 C 0.7968(2) 0.6214(2) 0.08556(8) 0.0242(7) Uani 1 1 d .
H13A H 0.8172 0.6940 0.0865 0.029 Uiso 1 1 calc R
H13B H 0.8579 0.6160 0.0894 0.029 Uiso 1 1 calc R
C14 C 0.7203(2) 0.5652(2) 0.11292(8) 0.0238(7) Uani 1 1 d .
H14A H 0.7125 0.4972 0.1157 0.029 Uiso 1 1 calc R
H14B H 0.7463 0.6024 0.1340 0.029 Uiso 1 1 calc R
Cl1 Cl 0.43301(6) 0.40691(6) 0.03826(2) 0.02542(19) Uani 1 1 d .
Cu1 Cu 0.60145(3) 0.49679(3) 0.053384(9) 0.01835(13) Uani 1 1 d .
F1 F 0.90272(18) 0.9400(2) 0.02288(6) 0.0519(7) Uani 1 1 d .
F2 F 0.3769(4) 0.7628(3) 0.14255(10) 0.0692(12) Uani 0.75 1 d P
F2A F 0.4156(10) 0.7472(10) 0.0917(3) 0.069(3) Uiso 0.25 1 d P
N1 N 0.6667 0.3333 0.22056(11) 0.0207(9) Uani 1 3 d S
N2 N 0.62049(19) 0.55439(19) 0.10577(6) 0.0203(5) Uani 1 1 d .
N3 N 0.6100(2) 0.62960(19) 0.04281(7) 0.0227(6) Uani 1 1 d .
H3A H 0.5682 0.6199 0.0248 0.027 Uiso 1 1 calc R
N4 N 0.7564(2) 0.5817(2) 0.05211(7) 0.0236(6) Uani 1 1 d .
H4 H 0.7825 0.5415 0.0449 0.028 Uiso 1 1 calc R
O1 O 0.59737(16) 0.37214(16) 0.06498(6) 0.0267(5) Uani 1 1 d .
O2 O 0.6667 0.3333 0.01463(12) 0.0486(13) Uani 1 3 d S
O1S O 0.3128(4) 0.5252(4) 0.03015(14) 0.0411(13) Uiso 0.50 1 d P
O2S O 0.3333 0.6667 0.0743(2) 0.043(2) Uiso 0.50 3 d SP
P1 P 0.6667 0.3333 0.05381(4) 0.0200(3) Uani 1 3 d S
P2 P 1.0000 1.0000 0.0000 0.0272(5) Uani 1 6 d S
P3 P 0.3333 0.6667 0.1667 0.0183(7) Uani 0.50 6 d SP
P3A P 0.3333 0.6667 0.11525(16) 0.0231(11) Uani 0.25 3 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'
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
N1 C1 C2 111.9(3) . .
N1 C1 H1A 109.2 . .
C2 C1 H1A 109.2 . .
N1 C1 H1B 109.2 . .
C2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
C7 C2 C3 118.0(3) . .
C7 C2 C1 121.0(3) . .
C3 C2 C1 121.0(3) . .
C4 C3 C2 122.2(3) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C3 C4 C5 117.8(3) . .
C3 C4 C8 120.1(3) . .
C5 C4 C8 121.9(3) . .
C6 C5 C4 120.4(3) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C7 C6 C5 120.6(3) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C2 120.8(3) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
N2 C8 C4 115.0(3) . .
N2 C8 H8A 108.5 . .
C4 C8 H8A 108.5 . .
N2 C8 H8B 108.5 . .
C4 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
N2 C9 C10 110.0(2) . .
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(3) . .
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 109.6(3) . .
N3 C11 H11A 109.8 . .
C12 C11 H11A 109.8 . .
N3 C11 H11B 109.8 . .
C12 C11 H11B 109.8 . .
H11A C11 H11B 108.2 . .
N4 C12 C11 109.6(3) . .
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 112.8(2) . .
N4 C13 H13A 109.0 . .
C14 C13 H13A 109.0 . .
N4 C13 H13B 109.0 . .
C14 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
N2 C14 C13 112.2(3) . .
N2 C14 H14A 109.2 . .
C13 C14 H14A 109.2 . .
N2 C14 H14B 109.2 . .
C13 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
O1 Cu1 N3 177.60(11) . .
O1 Cu1 N4 95.03(10) . .
N3 Cu1 N4 83.36(11) . .
O1 Cu1 N2 95.17(10) . .
N3 Cu1 N2 82.90(10) . .
N4 Cu1 N2 83.93(10) . .
O1 Cu1 Cl1 90.07(7) . .
N3 Cu1 Cl1 91.97(8) . .
N4 Cu1 Cl1 163.18(8) . .
N2 Cu1 Cl1 111.61(7) . .
P3 F2 P3A 78.4(2) . .
O2S F2A P3A 67.0(7) . .
C1 N1 C1 110.8(2) 3_665 2_655
C1 N1 C1 110.8(2) 3_665 .
C1 N1 C1 110.8(2) 2_655 .
C14 N2 C9 114.3(2) . .
C14 N2 C8 112.4(2) . .
C9 N2 C8 113.1(2) . .
C14 N2 Cu1 98.76(19) . .
C9 N2 Cu1 105.71(18) . .
C8 N2 Cu1 111.36(18) . .
C10 N3 C11 113.6(3) . .
C10 N3 Cu1 105.71(19) . .
C11 N3 Cu1 112.5(2) . .
C10 N3 H3A 108.3 . .
C11 N3 H3A 108.3 . .
Cu1 N3 H3A 108.3 . .
C12 N4 C13 113.2(3) . .
C12 N4 Cu1 105.5(2) . .
C13 N4 Cu1 110.30(19) . .
C12 N4 H4 109.2 . .
C13 N4 H4 109.2 . .
Cu1 N4 H4 109.2 . .
P1 O1 Cu1 128.86(14) . .
F2A O2S F2A 97.9(8) 2_665 .
F2A O2S F2A 97.9(8) 2_665 3_565
F2A O2S F2A 97.9(8) . 3_565
F2A O2S P3A 60.5(6) 2_665 .
F2A O2S P3A 60.5(6) . .
F2A O2S P3A 60.5(6) 3_565 .
O1 P1 O1 111.52(10) 2_655 3_665
O1 P1 O1 111.52(10) 2_655 .
O1 P1 O1 111.52(10) 3_665 .
O1 P1 O2 107.33(11) 2_655 .
O1 P1 O2 107.33(11) 3_665 .
O1 P1 O2 107.33(11) . .
F1 P2 F1 90.35(12) 3_675 11_565
F1 P2 F1 180.00(14) 3_675 12_655
F1 P2 F1 89.65(12) 11_565 12_655
F1 P2 F1 89.65(12) 3_675 .
F1 P2 F1 90.35(12) 11_565 .
F1 P2 F1 90.35(12) 12_655 .
F1 P2 F1 90.35(12) 3_675 10_775
F1 P2 F1 89.65(12) 11_565 10_775
F1 P2 F1 89.65(12) 12_655 10_775
F1 P2 F1 180.0(3) . 10_775
F1 P2 F1 89.65(12) 3_675 2_765
F1 P2 F1 180.0(2) 11_565 2_765
F1 P2 F1 90.35(12) 12_655 2_765
F1 P2 F1 89.65(12) . 2_765
F1 P2 F1 90.35(12) 10_775 2_765
F2 P3 F2 86.8(2) 2_665 .
F2 P3 F2 86.8(2) 2_665 3_565
F2 P3 F2 86.8(2) . 3_565
F2 P3 F2 93.2(2) 2_665 13_565
F2 P3 F2 179.996(1) . 13_565
F2 P3 F2 93.2(2) 3_565 13_565
F2 P3 F2 179.996(1) 2_665 14_455
F2 P3 F2 93.2(2) . 14_455
F2 P3 F2 93.2(2) 3_565 14_455
F2 P3 F2 86.8(2) 13_565 14_455
F2 P3 F2 93.2(2) 2_665 15
F2 P3 F2 93.2(2) . 15
F2 P3 F2 179.998(2) 3_565 15
F2 P3 F2 86.8(2) 13_565 15
F2 P3 F2 86.8(2) 14_455 15
F2 P3 P3A 52.52(14) 2_665 .
F2 P3 P3A 52.52(14) . .
F2 P3 P3A 52.52(14) 3_565 .
F2 P3 P3A 127.49(14) 13_565 .
F2 P3 P3A 127.49(14) 14_455 .
F2 P3 P3A 127.49(14) 15 .
F2 P3 P3A 127.48(14) 2_665 13_565
F2 P3 P3A 127.48(14) . 13_565
F2 P3 P3A 127.49(14) 3_565 13_565
F2 P3 P3A 52.51(14) 13_565 13_565
F2 P3 P3A 52.51(14) 14_455 13_565
F2 P3 P3A 52.51(14) 15 13_565
P3A P3 P3A 180.0 . 13_565
F2A P3A F2A 86.8(7) 2_665 .
F2A P3A F2A 86.8(7) 2_665 3_565
F2A P3A F2A 86.8(7) . 3_565
F2A P3A O2S 52.5(5) 2_665 .
F2A P3A O2S 52.5(5) . .
F2A P3A O2S 52.5(5) 3_565 .
F2A P3A F2 110.8(5) 2_665 .
F2A P3A F2 84.5(5) . .
F2A P3A F2 159.8(5) 3_565 .
O2S P3A F2 131.0(2) . .
F2A P3A F2 84.5(5) 2_665 2_665
F2A P3A F2 159.8(5) . 2_665
F2A P3A F2 110.8(5) 3_565 2_665
O2S P3A F2 131.0(2) . 2_665
F2 P3A F2 81.7(3) . 2_665
F2A P3A F2 159.8(5) 2_665 3_565
F2A P3A F2 110.8(5) . 3_565
F2A P3A F2 84.5(5) 3_565 3_565
O2S P3A F2 131.0(2) . 3_565
F2 P3A F2 81.7(3) . 3_565
F2 P3A F2 81.7(3) 2_665 3_565
F2A P3A P3 127.5(5) 2_665 .
F2A P3A P3 127.5(5) . .
F2A P3A P3 127.5(5) 3_565 .
O2S P3A P3 180.000(1) . .
F2 P3A P3 49.0(2) . .
F2 P3A P3 49.0(2) 2_665 .
F2 P3A P3 49.0(2) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.470(4) .
C1 C2 1.507(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.390(5) .
C2 C3 1.398(5) .
C3 C4 1.397(5) .
C3 H3 0.9500 .
C4 C5 1.397(5) .
C4 C8 1.514(5) .
C5 C6 1.388(5) .
C5 H5 0.9500 .
C6 C7 1.378(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 N2 1.485(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.482(4) .
C9 C10 1.524(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N3 1.486(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N3 1.491(4) .
C11 C12 1.523(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N4 1.478(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N4 1.485(4) .
C13 C14 1.523(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N2 1.476(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
Cl1 Cu1 2.3096(8) .
Cu1 O1 1.929(2) .
Cu1 N3 2.010(3) .
Cu1 N4 2.051(3) .
Cu1 N2 2.256(3) .
F1 P2 1.593(2) .
F2 P3 1.603(3) .
F2 P3A 1.684(5) .
F2A O2S 1.427(14) .
F2A P3A 1.567(13) .
N1 C1 1.470(4) 3_665
N1 C1 1.470(4) 2_655
N3 H3A 0.9300 .
N4 H4 0.9300 .
O1 P1 1.516(2) .
O2 P1 1.585(5) .
O2S F2A 1.427(14) 2_665
O2S F2A 1.427(13) 3_565
O2S P3A 1.656(12) .
P1 O1 1.516(2) 2_655
P1 O1 1.516(2) 3_665
P2 F1 1.593(2) 3_675
P2 F1 1.593(2) 11_565
P2 F1 1.593(2) 12_655
P2 F1 1.593(2) 10_775
P2 F1 1.593(2) 2_765
P3 F2 1.603(3) 2_665
P3 F2 1.603(3) 3_565
P3 F2 1.603(3) 13_565
P3 F2 1.603(3) 14_455
P3 F2 1.603(3) 15
P3 P3A 2.079(6) .
P3 P3A 2.080(6) 13_565
P3A F2A 1.567(13) 2_665
P3A F2A 1.567(13) 3_565
P3A F2 1.684(5) 2_665
P3A F2 1.684(5) 3_565
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
N3 H3A Cl1 0.93 2.58 3.335(3) 138.4 10_665
N4 H4 O1 0.93 2.22 2.929(3) 132.8 3_665
N4 H4 Cl1 0.93 2.76 3.481(3) 135.2 3_665
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 142.9(3) . .
N1 C1 C2 C3 -38.4(5) . .
C7 C2 C3 C4 1.3(5) . .
C1 C2 C3 C4 -177.4(3) . .
C2 C3 C4 C5 0.8(5) . .
C2 C3 C4 C8 177.1(3) . .
C3 C4 C5 C6 -1.4(5) . .
C8 C4 C5 C6 -177.7(3) . .
C4 C5 C6 C7 -0.2(5) . .
C5 C6 C7 C2 2.4(5) . .
C3 C2 C7 C6 -2.9(5) . .
C1 C2 C7 C6 175.8(3) . .
C3 C4 C8 N2 -89.0(4) . .
C5 C4 C8 N2 87.2(4) . .
N2 C9 C10 N3 -51.5(3) . .
N3 C11 C12 N4 -40.8(4) . .
N4 C13 C14 N2 -48.6(4) . .
C2 C1 N1 C1 167.5(3) . 3_665
C2 C1 N1 C1 -69.0(5) . 2_655
C13 C14 N2 C9 -63.3(3) . .
C13 C14 N2 C8 166.0(3) . .
C13 C14 N2 Cu1 48.4(3) . .
C10 C9 N2 C14 130.2(3) . .
C10 C9 N2 C8 -99.4(3) . .
C10 C9 N2 Cu1 22.7(3) . .
C4 C8 N2 C14 55.1(4) . .
C4 C8 N2 C9 -76.2(3) . .
C4 C8 N2 Cu1 164.9(2) . .
O1 Cu1 N2 C14 64.23(18) . .
N3 Cu1 N2 C14 -114.33(19) . .
N4 Cu1 N2 C14 -30.29(18) . .
Cl1 Cu1 N2 C14 156.36(15) . .
O1 Cu1 N2 C9 -177.34(18) . .
N3 Cu1 N2 C9 4.10(19) . .
N4 Cu1 N2 C9 88.14(19) . .
Cl1 Cu1 N2 C9 -85.21(18) . .
O1 Cu1 N2 C8 -54.1(2) . .
N3 Cu1 N2 C8 127.3(2) . .
N4 Cu1 N2 C8 -148.6(2) . .
Cl1 Cu1 N2 C8 38.0(2) . .
C9 C10 N3 C11 -70.6(3) . .
C9 C10 N3 Cu1 53.3(3) . .
C12 C11 N3 C10 133.8(3) . .
C12 C11 N3 Cu1 13.7(3) . .
O1 Cu1 N3 C10 -67(3) . .
N4 Cu1 N3 C10 -114.7(2) . .
N2 Cu1 N3 C10 -29.99(19) . .
Cl1 Cu1 N3 C10 81.55(18) . .
O1 Cu1 N3 C11 58(3) . .
N4 Cu1 N3 C11 9.9(2) . .
N2 Cu1 N3 C11 94.6(2) . .
Cl1 Cu1 N3 C11 -153.9(2) . .
C11 C12 N4 C13 -73.3(3) . .
C11 C12 N4 Cu1 47.4(3) . .
C14 C13 N4 C12 135.4(3) . .
C14 C13 N4 Cu1 17.5(3) . .
O1 Cu1 N4 C12 150.3(2) . .
N3 Cu1 N4 C12 -31.5(2) . .
N2 Cu1 N4 C12 -115.0(2) . .
Cl1 Cu1 N4 C12 43.1(4) . .
O1 Cu1 N4 C13 -87.1(2) . .
N3 Cu1 N4 C13 91.1(2) . .
N2 Cu1 N4 C13 7.57(19) . .
Cl1 Cu1 N4 C13 165.7(2) . .
N3 Cu1 O1 P1 -84(3) . .
N4 Cu1 O1 P1 -36.4(2) . .
N2 Cu1 O1 P1 -120.7(2) . .
Cl1 Cu1 O1 P1 127.56(19) . .
P3A F2A O2S F2A 49.6(6) . 2_665
P3A F2A O2S F2A -49.6(6) . 3_565
Cu1 O1 P1 O1 -171.95(12) . 2_655
Cu1 O1 P1 O1 62.6(3) . 3_665
Cu1 O1 P1 O2 -54.65(19) . .
P3A F2 P3 F2 -43.49(9) . 2_665
P3A F2 P3 F2 43.49(9) . 3_565
P3A F2 P3 F2 -152.1(13) . 13_565
P3A F2 P3 F2 136.51(9) . 14_455
P3A F2 P3 F2 -136.51(9) . 15
P3A F2 P3 P3A 180.0 . 13_565
O2S F2A P3A F2A -43.5(3) . 2_665
O2S F2A P3A F2A 43.5(3) . 3_565
O2S F2A P3A F2 -154.8(4) . .
O2S F2A P3A F2 -107.8(16) . 2_665
O2S F2A P3A F2 126.3(4) . 3_565
O2S F2A P3A P3 180.0 . .
F2A O2S P3A F2A 120.000(2) . 2_665
F2A O2S P3A F2A -120.000(3) 3_565 2_665
F2A O2S P3A F2A -120.000(2) 2_665 .
F2A O2S P3A F2A 120.000(2) 3_565 .
F2A O2S P3A F2A 120.000(3) 2_665 3_565
F2A O2S P3A F2A -120.000(2) . 3_565
F2A O2S P3A F2 -85.8(6) 2_665 .
F2A O2S P3A F2 34.2(6) . .
F2A O2S P3A F2 154.2(6) 3_565 .
F2A O2S P3A F2 34.2(6) 2_665 2_665
F2A O2S P3A F2 154.2(6) . 2_665
F2A O2S P3A F2 -85.8(6) 3_565 2_665
F2A O2S P3A F2 154.2(6) 2_665 3_565
F2A O2S P3A F2 -85.8(6) . 3_565
F2A O2S P3A F2 34.2(6) 3_565 3_565
F2A O2S P3A P3 91(38) 2_665 .
F2A O2S P3A P3 -149(100) . .
F2A O2S P3A P3 -29(38) 3_565 .
P3 F2 P3A F2A 122.2(6) . 2_665
P3 F2 P3A F2A -153.4(5) . .
P3 F2 P3A F2A -88.7(17) . 3_565
P3 F2 P3A O2S 180.0 . .
P3 F2 P3A F2 41.38(12) . 2_665
P3 F2 P3A F2 -41.38(12) . 3_565
F2 P3 P3A F2A 34.2(6) 2_665 2_665
F2 P3 P3A F2A -85.8(6) . 2_665
F2 P3 P3A F2A 154.2(6) 3_565 2_665
F2 P3 P3A F2A 94.2(6) 13_565 2_665
F2 P3 P3A F2A -145.8(6) 14_455 2_665
F2 P3 P3A F2A -25.8(6) 15 2_665
P3A P3 P3A F2A -29(26) 13_565 2_665
F2 P3 P3A F2A 154.2(6) 2_665 .
F2 P3 P3A F2A 34.2(6) . .
F2 P3 P3A F2A -85.8(6) 3_565 .
F2 P3 P3A F2A -145.8(6) 13_565 .
F2 P3 P3A F2A -25.8(6) 14_455 .
F2 P3 P3A F2A 94.2(6) 15 .
P3A P3 P3A F2A 91(25) 13_565 .
F2 P3 P3A F2A -85.8(6) 2_665 3_565
F2 P3 P3A F2A 154.2(6) . 3_565
F2 P3 P3A F2A 34.2(6) 3_565 3_565
F2 P3 P3A F2A -25.8(6) 13_565 3_565
F2 P3 P3A F2A 94.2(6) 14_455 3_565
F2 P3 P3A F2A -145.8(6) 15 3_565
P3A P3 P3A F2A -149(25) 13_565 3_565
F2 P3 P3A O2S -57(100) 2_665 .
F2 P3 P3A O2S -177(100) . .
F2 P3 P3A O2S 63(100) 3_565 .
F2 P3 P3A O2S 3(100) 13_565 .
F2 P3 P3A O2S 123(100) 14_455 .
F2 P3 P3A O2S -117(100) 15 .
P3A P3 P3A O2S 0(100) 13_565 .
F2 P3 P3A F2 120.000(1) 2_665 .
F2 P3 P3A F2 -120.0 3_565 .
F2 P3 P3A F2 179.998(1) 13_565 .
F2 P3 P3A F2 -59.997(1) 14_455 .
F2 P3 P3A F2 60.0 15 .
P3A P3 P3A F2 57(25) 13_565 .
F2 P3 P3A F2 -120.0 . 2_665
F2 P3 P3A F2 120.0 3_565 2_665
F2 P3 P3A F2 60.0 13_565 2_665
F2 P3 P3A F2 180.0 14_455 2_665
F2 P3 P3A F2 -60.0 15 2_665
P3A P3 P3A F2 -63(25) 13_565 2_665
F2 P3 P3A F2 -120.000(2) 2_665 3_565
F2 P3 P3A F2 120.000(2) . 3_565
F2 P3 P3A F2 -60.003(2) 13_565 3_565
F2 P3 P3A F2 60.003(2) 14_455 3_565
F2 P3 P3A F2 180.000(2) 15 3_565
P3A P3 P3A F2 177(25) 13_565 3_565
