#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/24/7012445.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_7012445
loop_
_publ_author_name
'Tuna, Floriana'
'Hamblin, Jacqueline'
'Jackson, Alexander'
'Clarkson, Guy'
'Alcock, Nathaniel W.'
'Hannon, Michael J.'
_publ_section_title
;
 Metallo-supramolecular libraries: triangles, polymers and
 double-helicates assembled by copper(i) coordination to directly
 linked bis-pyridylimine ligands
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2141
_journal_paper_doi               10.1039/b211005a
_journal_year                    2003
_chemical_formula_sum            'C48 H53 Cu3 F18 N14 O0.5 P3'
_chemical_formula_weight         1459.57
_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                97.193(10)
_cell_angle_beta                 102.657(11)
_cell_angle_gamma                110.031(11)
_cell_formula_units_Z            2
_cell_length_a                   12.3610(15)
_cell_length_b                   12.6347(13)
_cell_length_c                   21.7155(13)
_cell_measurement_reflns_used    3531
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3
_cell_volume                     3033.8(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.2260
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14388
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1474
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         9321
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1933
_refine_ls_R_factor_gt           0.0751
_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)+(0.0569P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                4099
_reflns_number_total             9321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211005a.txt
_cod_data_source_block           ft8
_cod_original_cell_volume        3033.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48 H53 Cu3 F18 N14 O0.50 P3'
_cod_database_code               7012445
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
Cu1 Cu -0.79462(12) 0.24586(10) 0.76362(6) 0.0307(4) Uani 1 1 d . . .
N01 N 0.6749(9) 0.0512(8) 0.4991(4) 0.051(3) Uani 1 1 d . . .
Cu2 Cu -0.63081(11) 0.62120(10) 0.74951(6) 0.0272(3) Uani 1 1 d . . .
N02 N -0.0870(9) 0.5851(9) 0.7311(5) 0.057(3) Uani 1 1 d . . .
Cu3 Cu -0.41152(11) 0.40582(10) 0.75354(6) 0.0279(3) Uani 1 1 d . . .
C011 C 0.6306(11) -0.0285(11) 0.5180(5) 0.042(3) Uani 1 1 d . . .
C012 C 0.5773(10) -0.1300(9) 0.5414(5) 0.051(3) Uani 1 1 d . . .
H12A H 0.6267 -0.1234 0.5848 0.076 Uiso 1 1 calc R . .
H12B H 0.5722 -0.1983 0.5121 0.076 Uiso 1 1 calc R . .
H12C H 0.4965 -0.1375 0.5433 0.076 Uiso 1 1 calc R . .
C021 C -0.0652(11) 0.6703(12) 0.7173(5) 0.047(4) Uani 1 1 d . . .
C022 C -0.0302(13) 0.7825(11) 0.7015(6) 0.084(5) Uani 1 1 d . . .
H02D H -0.0368 0.8379 0.7348 0.126 Uiso 1 1 calc R . .
H02E H -0.0829 0.7780 0.6595 0.126 Uiso 1 1 calc R . .
H02F H 0.0530 0.8078 0.6994 0.126 Uiso 1 1 calc R . .
N101 N -0.8832(7) 0.1221(6) 0.6835(4) 0.0215(19) Uani 1 1 d . . .
C102 C -1.0007(10) 0.0724(8) 0.6532(5) 0.034(3) Uani 1 1 d . . .
H10C H -1.0530 0.0973 0.6718 0.041 Uiso 1 1 calc R . .
C103 C -1.0515(10) -0.0125(8) 0.5970(5) 0.040(3) Uani 1 1 d . . .
H10D H -1.1358 -0.0449 0.5778 0.049 Uiso 1 1 calc R . .
C104 C -0.9759(10) -0.0486(8) 0.5697(5) 0.036(3) Uani 1 1 d . . .
H10A H -1.0067 -0.1059 0.5307 0.044 Uiso 1 1 calc R . .
C105 C -0.8530(9) 0.0011(8) 0.6006(5) 0.030(3) Uani 1 1 d . . .
H10H H -0.7993 -0.0226 0.5826 0.036 Uiso 1 1 calc R . .
C106 C -0.8098(9) 0.0831(8) 0.6563(5) 0.027(3) Uani 1 1 d . . .
C107 C -0.6818(9) 0.1379(7) 0.6910(5) 0.021(2) Uani 1 1 d . . .
C108 C -0.5890(9) 0.1067(8) 0.6664(5) 0.040(3) Uani 1 1 d . . .
H10E H -0.5093 0.1507 0.6966 0.059 Uiso 1 1 calc R . .
H10F H -0.5901 0.1251 0.6238 0.059 Uiso 1 1 calc R . .
H10G H -0.6073 0.0239 0.6628 0.059 Uiso 1 1 calc R . .
N109 N -0.6532(7) 0.2137(6) 0.7433(4) 0.0219(19) Uani 1 1 d . . .
N110 N -0.5302(7) 0.2745(6) 0.7775(4) 0.025(2) Uani 1 1 d . . .
C111 C -0.4899(10) 0.2416(8) 0.8289(5) 0.032(3) Uani 1 1 d . . .
C112 C -0.5619(10) 0.1425(9) 0.8532(5) 0.053(3) Uani 1 1 d . . .
H11B H -0.6475 0.1204 0.8322 0.079 Uiso 1 1 calc R . .
H11C H -0.5463 0.1656 0.9001 0.079 Uiso 1 1 calc R . .
H11D H -0.5390 0.0767 0.8433 0.079 Uiso 1 1 calc R . .
C113 C -0.3611(9) 0.3095(8) 0.8627(5) 0.026(3) Uani 1 1 d . . .
C114 C -0.2985(10) 0.2845(8) 0.9160(5) 0.036(3) Uani 1 1 d . . .
H11E H -0.3373 0.2205 0.9328 0.043 Uiso 1 1 calc R . .
C115 C -0.1813(11) 0.3520(10) 0.9440(5) 0.050(3) Uani 1 1 d . . .
H11A H -0.1379 0.3366 0.9813 0.059 Uiso 1 1 calc R . .
C116 C -0.1257(10) 0.4421(9) 0.9187(5) 0.044(3) Uani 1 1 d . . .
H11F H -0.0439 0.4910 0.9380 0.053 Uiso 1 1 calc R . .
C117 C -0.1932(10) 0.4599(9) 0.8633(5) 0.033(3) Uani 1 1 d . . .
H11H H -0.1548 0.5208 0.8443 0.039 Uiso 1 1 calc R . .
N118 N -0.3065(8) 0.3969(7) 0.8364(4) 0.026(2) Uani 1 1 d . . .
N201 N -0.7399(7) 0.6382(7) 0.6704(4) 0.024(2) Uani 1 1 d . . .
C202 C -0.7139(10) 0.7219(9) 0.6361(5) 0.036(3) Uani 1 1 d . . .
H20F H -0.6351 0.7797 0.6481 0.044 Uiso 1 1 calc R . .
C203 C -0.7996(11) 0.7249(9) 0.5837(5) 0.037(3) Uani 1 1 d . . .
H20B H -0.7787 0.7834 0.5599 0.045 Uiso 1 1 calc R . .
C204 C -0.9122(11) 0.6454(10) 0.5666(5) 0.043(3) Uani 1 1 d . . .
H20G H -0.9714 0.6483 0.5314 0.052 Uiso 1 1 calc R . .
C205 C -0.9414(10) 0.5584(9) 0.6012(5) 0.034(3) Uani 1 1 d . . .
H20A H -1.0205 0.5014 0.5897 0.041 Uiso 1 1 calc R . .
C206 C -0.8530(10) 0.5563(9) 0.6526(5) 0.030(3) Uani 1 1 d . . .
C207 C -0.8752(9) 0.4695(8) 0.6928(5) 0.027(3) Uani 1 1 d . . .
C208 C -0.9933(9) 0.3727(8) 0.6763(5) 0.034(3) Uani 1 1 d . . .
H20C H -0.9886 0.3177 0.7038 0.051 Uiso 1 1 calc R . .
H20D H -1.0153 0.3338 0.6308 0.051 Uiso 1 1 calc R . .
H20E H -1.0541 0.4026 0.6833 0.051 Uiso 1 1 calc R . .
N209 N -0.7848(7) 0.4882(6) 0.7431(4) 0.023(2) Uani 1 1 d . . .
N210 N -0.8021(7) 0.4052(6) 0.7812(4) 0.0214(19) Uani 1 1 d . . .
C211 C -0.8229(9) 0.4327(8) 0.8345(5) 0.031(3) Uani 1 1 d . . .
C212 C -0.8337(11) 0.5458(8) 0.8565(5) 0.060(4) Uani 1 1 d . . .
H21F H -0.7812 0.6063 0.8402 0.090 Uiso 1 1 calc R . .
H21G H -0.8099 0.5665 0.9039 0.090 Uiso 1 1 calc R . .
H21H H -0.9170 0.5382 0.8398 0.090 Uiso 1 1 calc R . .
C213 C -0.8416(9) 0.3449(9) 0.8745(5) 0.033(3) Uani 1 1 d . . .
C214 C -0.8637(11) 0.3604(9) 0.9331(5) 0.052(4) Uani 1 1 d . . .
H21E H -0.8605 0.4336 0.9524 0.062 Uiso 1 1 calc R . .
C215 C -0.8910(12) 0.2697(11) 0.9651(6) 0.064(4) Uani 1 1 d . . .
H21D H -0.9074 0.2791 1.0057 0.076 Uiso 1 1 calc R . .
C216 C -0.8930(10) 0.1674(10) 0.9357(6) 0.051(3) Uani 1 1 d . . .
H21B H -0.9150 0.1020 0.9544 0.061 Uiso 1 1 calc R . .
C217 C -0.8627(10) 0.1595(9) 0.8781(5) 0.043(3) Uani 1 1 d . . .
H21A H -0.8603 0.0883 0.8597 0.052 Uiso 1 1 calc R . .
N218 N -0.8368(7) 0.2442(7) 0.8467(4) 0.029(2) Uani 1 1 d . . .
N301 N -0.3696(7) 0.3886(6) 0.6703(3) 0.026(2) Uani 1 1 d . . .
C302 C -0.3281(8) 0.3121(8) 0.6449(5) 0.031(3) Uani 1 1 d . . .
H30C H -0.3205 0.2546 0.6678 0.038 Uiso 1 1 calc R . .
C303 C -0.2967(9) 0.3124(9) 0.5888(5) 0.035(3) Uani 1 1 d . . .
H30B H -0.2695 0.2559 0.5725 0.042 Uiso 1 1 calc R . .
C304 C -0.3056(9) 0.3973(9) 0.5561(5) 0.036(3) Uani 1 1 d . . .
H30D H -0.2842 0.4002 0.5167 0.043 Uiso 1 1 calc R . .
C305 C -0.3463(9) 0.4786(8) 0.5812(5) 0.029(3) Uani 1 1 d . . .
H30A H -0.3519 0.5382 0.5596 0.035 Uiso 1 1 calc R . .
C306 C -0.3775(8) 0.4715(8) 0.6367(4) 0.022(2) Uani 1 1 d . . .
C307 C -0.4134(8) 0.5588(7) 0.6696(4) 0.018(2) Uani 1 1 d . . .
C308 C -0.4321(9) 0.6511(8) 0.6366(4) 0.033(3) Uani 1 1 d . . .
H30E H -0.5129 0.6494 0.6339 0.050 Uiso 1 1 calc R . .
H30F H -0.4231 0.6376 0.5929 0.050 Uiso 1 1 calc R . .
H30G H -0.3725 0.7267 0.6613 0.050 Uiso 1 1 calc R . .
N309 N -0.4274(6) 0.5473(6) 0.7251(4) 0.0185(19) Uani 1 1 d . . .
N310 N -0.4617(7) 0.6260(6) 0.7600(4) 0.0219(19) Uani 1 1 d . . .
C311 C -0.3780(9) 0.7070(8) 0.8055(4) 0.024(2) Uani 1 1 d . . .
C312 C -0.2468(9) 0.7302(9) 0.8214(5) 0.041(3) Uani 1 1 d . . .
H31E H -0.2340 0.6700 0.7943 0.061 Uiso 1 1 calc R . .
H31F H -0.2169 0.7301 0.8671 0.061 Uiso 1 1 calc R . .
H31G H -0.2036 0.8057 0.8132 0.061 Uiso 1 1 calc R . .
C313 C -0.4206(9) 0.7823(8) 0.8442(5) 0.027(3) Uani 1 1 d . . .
C314 C -0.3459(9) 0.8703(8) 0.8954(5) 0.038(3) Uani 1 1 d . . .
H31D H -0.2619 0.8880 0.9066 0.045 Uiso 1 1 calc R . .
C315 C -0.3920(11) 0.9339(9) 0.9311(5) 0.046(3) Uani 1 1 d . . .
H31A H -0.3406 0.9950 0.9670 0.055 Uiso 1 1 calc R . .
C316 C -0.5119(11) 0.9069(9) 0.9137(5) 0.039(3) Uani 1 1 d . . .
H31H H -0.5461 0.9483 0.9376 0.047 Uiso 1 1 calc R . .
C317 C -0.5836(9) 0.8194(8) 0.8611(5) 0.029(3) Uani 1 1 d . . .
H31B H -0.6672 0.8034 0.8482 0.035 Uiso 1 1 calc R . .
N318 N -0.5401(7) 0.7549(6) 0.8269(4) 0.029(2) Uani 1 1 d . . .
C001 C 0.497(3) 0.519(3) 0.9085(15) 0.078(10) Uiso 0.50 1 d P A -1
H00G H 0.4274 0.4992 0.8709 0.117 Uiso 0.50 1 calc PR A -1
H00H H 0.5638 0.5106 0.8941 0.117 Uiso 0.50 1 calc PR A -1
H00I H 0.5205 0.5996 0.9309 0.117 Uiso 0.50 1 calc PR A -1
C002 C 0.470(7) 0.454(7) 0.946(3) 0.33(4) Uiso 0.50 1 d PD A -1
H00F H 0.4336 0.3742 0.9198 0.394 Uiso 0.50 1 calc PR A -1
H00J H 0.4060 0.4693 0.9615 0.394 Uiso 0.50 1 calc PR A -1
O003 O 0.549(3) 0.455(4) 0.996(3) 0.253(19) Uiso 0.50 1 d PD A -1
C004 C 0.492(4) 0.386(3) 1.0280(19) 0.148(15) Uiso 0.50 1 d PD A -1
H00D H 0.5485 0.3634 1.0580 0.177 Uiso 0.50 1 calc PR A -1
H00E H 0.4294 0.3160 0.9979 0.177 Uiso 0.50 1 calc PR A -1
C005 C 0.438(4) 0.450(4) 1.064(2) 0.147(19) Uiso 0.50 1 d P A -1
H00A H 0.3907 0.3997 1.0876 0.221 Uiso 0.50 1 calc PR A -1
H00B H 0.3856 0.4756 1.0341 0.221 Uiso 0.50 1 calc PR A -1
H00C H 0.5014 0.5176 1.0952 0.221 Uiso 0.50 1 calc PR A -1
P10 P 0.2517(3) 0.3317(2) 0.54891(14) 0.0360(8) Uani 1 1 d . . .
F11 F 0.2478(7) 0.2033(6) 0.5405(3) 0.081(2) Uani 1 1 d . . .
F12 F 0.2509(8) 0.4570(5) 0.5542(3) 0.090(3) Uani 1 1 d . . .
F13 F 0.1234(6) 0.2838(6) 0.5619(3) 0.073(2) Uani 1 1 d . . .
F14 F 0.3774(5) 0.3773(5) 0.5336(3) 0.0597(19) Uani 1 1 d . . .
F15 F 0.3135(7) 0.3575(6) 0.6234(3) 0.095(3) Uani 1 1 d . . .
F16 F 0.1879(6) 0.3043(5) 0.4729(3) 0.066(2) Uani 1 1 d . . .
P20 P 0.1228(3) 0.8403(2) 0.91020(13) 0.0292(7) Uani 1 1 d . . .
F21 F 0.1123(5) 0.8959(5) 0.9777(3) 0.0551(18) Uani 1 1 d . . .
F22 F 0.1351(5) 0.7845(5) 0.8436(3) 0.0457(16) Uani 1 1 d . . .
F23 F 0.0244(5) 0.8810(5) 0.8717(3) 0.0515(18) Uani 1 1 d . . .
F24 F 0.2249(5) 0.8001(5) 0.9486(2) 0.0402(16) Uani 1 1 d . . .
F25 F 0.2275(5) 0.9600(4) 0.9116(3) 0.0469(17) Uani 1 1 d . . .
F26 F 0.0221(5) 0.7204(4) 0.9103(3) 0.0457(17) Uani 1 1 d . . .
P30 P 0.7207(4) 1.0355(3) 0.74047(18) 0.0577(11) Uani 1 1 d . . .
F31 F 0.6820(12) 1.0585(7) 0.6727(4) 0.156(5) Uani 1 1 d . . .
F32 F 0.7657(10) 1.0131(8) 0.8067(4) 0.140(4) Uani 1 1 d . . .
F33 F 0.8424(9) 1.1376(7) 0.7530(5) 0.138(4) Uani 1 1 d . . .
F34 F 0.7703(8) 0.9475(6) 0.7071(5) 0.121(3) Uani 1 1 d . . .
F35 F 0.5992(8) 0.9302(7) 0.7267(5) 0.127(4) Uani 1 1 d . . .
F36 F 0.6694(7) 1.1225(7) 0.7684(4) 0.108(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu 0.3201 1.2651 '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'
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
N218 Cu1 N101 124.4(3) . . ?
N218 Cu1 N210 80.3(3) . . ?
N101 Cu1 N210 126.8(3) . . ?
N218 Cu1 N109 126.3(3) . . ?
N101 Cu1 N109 80.7(3) . . ?
N210 Cu1 N109 124.9(3) . . ?
N201 Cu2 N318 120.9(3) . . ?
N201 Cu2 N209 80.3(3) . . ?
N318 Cu2 N209 124.8(3) . . ?
N201 Cu2 N310 126.8(3) . . ?
N318 Cu2 N310 80.0(3) . . ?
N209 Cu2 N310 130.3(3) . . ?
N301 Cu3 N110 122.5(3) . . ?
N301 Cu3 N118 121.6(3) . . ?
N110 Cu3 N118 79.9(3) . . ?
N301 Cu3 N309 80.3(3) . . ?
N110 Cu3 N309 130.3(3) . . ?
N118 Cu3 N309 128.4(3) . . ?
N01 C011 C012 178.4(12) . . ?
N02 C021 C022 176.8(14) . . ?
C102 N101 C106 116.4(8) . . ?
C102 N101 Cu1 130.2(7) . . ?
C106 N101 Cu1 113.4(6) . . ?
N101 C102 C103 124.8(9) . . ?
C104 C103 C102 117.9(10) . . ?
C103 C104 C105 118.5(10) . . ?
C106 C105 C104 120.3(10) . . ?
C105 C106 N101 122.2(10) . . ?
C105 C106 C107 122.7(9) . . ?
N101 C106 C107 115.1(8) . . ?
N109 C107 C106 116.3(9) . . ?
N109 C107 C108 122.1(9) . . ?
C106 C107 C108 121.6(8) . . ?
C107 N109 N110 119.2(8) . . ?
C107 N109 Cu1 114.4(7) . . ?
N110 N109 Cu1 126.1(5) . . ?
C111 N110 N109 116.8(8) . . ?
C111 N110 Cu3 116.8(7) . . ?
N109 N110 Cu3 126.4(5) . . ?
N110 C111 C113 114.1(9) . . ?
N110 C111 C112 125.1(10) . . ?
C113 C111 C112 120.8(8) . . ?
N118 C113 C114 121.2(10) . . ?
N118 C113 C111 115.3(8) . . ?
C114 C113 C111 123.5(9) . . ?
C115 C114 C113 119.4(10) . . ?
C114 C115 C116 119.9(10) . . ?
C115 C116 C117 117.7(11) . . ?
N118 C117 C116 123.0(10) . . ?
C117 N118 C113 118.7(8) . . ?
C117 N118 Cu3 127.2(7) . . ?
C113 N118 Cu3 113.9(7) . . ?
C206 N201 C202 118.6(9) . . ?
C206 N201 Cu2 113.5(6) . . ?
C202 N201 Cu2 127.8(7) . . ?
N201 C202 C203 121.5(11) . . ?
C204 C203 C202 120.2(11) . . ?
C203 C204 C205 119.4(11) . . ?
C206 C205 C204 119.1(10) . . ?
N201 C206 C205 121.2(9) . . ?
N201 C206 C207 115.5(9) . . ?
C205 C206 C207 123.3(10) . . ?
N209 C207 C206 114.6(9) . . ?
N209 C207 C208 124.9(9) . . ?
C206 C207 C208 120.4(10) . . ?
C207 N209 N210 115.9(8) . . ?
C207 N209 Cu2 115.8(6) . . ?
N210 N209 Cu2 127.8(6) . . ?
C211 N210 N209 116.5(7) . . ?
C211 N210 Cu1 114.9(6) . . ?
N209 N210 Cu1 128.6(6) . . ?
N210 C211 C213 116.5(8) . . ?
N210 C211 C212 123.5(8) . . ?
C213 C211 C212 120.0(9) . . ?
C214 C213 N218 122.2(8) . . ?
C214 C213 C211 124.3(9) . . ?
N218 C213 C211 113.5(8) . . ?
C213 C214 C215 120.6(10) . . ?
C216 C215 C214 117.2(10) . . ?
C215 C216 C217 119.3(10) . . ?
N218 C217 C216 124.7(9) . . ?
C217 N218 C213 115.9(8) . . ?
C217 N218 Cu1 129.5(7) . . ?
C213 N218 Cu1 114.6(6) . . ?
C302 N301 C306 116.4(8) . . ?
C302 N301 Cu3 129.4(6) . . ?
C306 N301 Cu3 114.0(6) . . ?
N301 C302 C303 124.1(9) . . ?
C302 C303 C304 118.0(9) . . ?
C303 C304 C305 119.5(9) . . ?
C306 C305 C304 119.0(9) . . ?
C305 C306 N301 123.0(8) . . ?
C305 C306 C307 122.9(8) . . ?
N301 C306 C307 114.0(7) . . ?
N309 C307 C306 115.5(7) . . ?
N309 C307 C308 124.8(8) . . ?
C306 C307 C308 119.7(8) . . ?
C307 N309 N310 119.6(7) . . ?
C307 N309 Cu3 116.0(6) . . ?
N310 N309 Cu3 124.2(5) . . ?
C311 N310 N309 116.9(8) . . ?
C311 N310 Cu2 116.1(6) . . ?
N309 N310 Cu2 126.8(6) . . ?
N310 C311 C313 114.7(9) . . ?
N310 C311 C312 126.0(9) . . ?
C313 C311 C312 119.3(9) . . ?
N318 C313 C314 121.5(9) . . ?
N318 C313 C311 115.3(9) . . ?
C314 C313 C311 123.1(10) . . ?
C313 C314 C315 120.2(10) . . ?
C316 C315 C314 118.4(10) . . ?
C315 C316 C317 119.5(10) . . ?
N318 C317 C316 122.6(10) . . ?
C313 N318 C317 117.7(9) . . ?
C313 N318 Cu2 113.8(6) . . ?
C317 N318 Cu2 128.5(7) . . ?
C001 C002 O003 122(6) . . ?
C002 O003 C004 107(2) . . ?
O003 C004 C005 106(4) . . ?
F15 P10 F12 91.4(4) . . ?
F15 P10 F14 92.0(4) . . ?
F12 P10 F14 89.2(4) . . ?
F15 P10 F11 91.0(4) . . ?
F12 P10 F11 177.4(5) . . ?
F14 P10 F11 91.6(4) . . ?
F15 P10 F13 89.8(4) . . ?
F12 P10 F13 91.3(4) . . ?
F14 P10 F13 178.1(4) . . ?
F11 P10 F13 87.8(4) . . ?
F15 P10 F16 179.5(4) . . ?
F12 P10 F16 89.0(4) . . ?
F14 P10 F16 88.3(4) . . ?
F11 P10 F16 88.5(4) . . ?
F13 P10 F16 89.9(4) . . ?
F22 P20 F23 90.0(3) . . ?
F22 P20 F21 179.0(4) . . ?
F23 P20 F21 91.0(3) . . ?
F22 P20 F26 90.3(3) . . ?
F23 P20 F26 91.5(3) . . ?
F21 P20 F26 89.8(3) . . ?
F22 P20 F25 89.8(3) . . ?
F23 P20 F25 90.4(3) . . ?
F21 P20 F25 90.0(3) . . ?
F26 P20 F25 178.1(4) . . ?
F22 P20 F24 89.3(3) . . ?
F23 P20 F24 178.8(4) . . ?
F21 P20 F24 89.7(3) . . ?
F26 P20 F24 89.5(3) . . ?
F25 P20 F24 88.6(3) . . ?
F32 P30 F31 176.7(7) . . ?
F32 P30 F33 89.1(6) . . ?
F31 P30 F33 88.6(6) . . ?
F32 P30 F35 91.0(6) . . ?
F31 P30 F35 91.2(7) . . ?
F33 P30 F35 178.4(5) . . ?
F32 P30 F36 92.7(5) . . ?
F31 P30 F36 89.7(5) . . ?
F33 P30 F36 88.9(5) . . ?
F35 P30 F36 92.7(5) . . ?
F32 P30 F34 91.0(5) . . ?
F31 P30 F34 86.6(5) . . ?
F33 P30 F34 91.2(5) . . ?
F35 P30 F34 87.2(5) . . ?
F36 P30 F34 176.2(5) . . ?
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
Cu1 N218 1.986(8) . ?
Cu1 N101 1.996(8) . ?
Cu1 N210 2.039(7) . ?
Cu1 N109 2.048(8) . ?
N01 C011 1.144(12) . ?
Cu2 N201 2.023(7) . ?
Cu2 N318 2.024(8) . ?
Cu2 N209 2.025(8) . ?
Cu2 N310 2.031(7) . ?
N02 C021 1.113(13) . ?
Cu3 N301 1.994(7) . ?
Cu3 N110 2.015(8) . ?
Cu3 N118 2.016(8) . ?
Cu3 N309 2.020(6) . ?
C011 C012 1.438(14) . ?
C021 C022 1.442(15) . ?
N101 C102 1.337(11) . ?
N101 C106 1.371(11) . ?
C102 C103 1.382(13) . ?
C103 C104 1.379(13) . ?
C104 C105 1.395(13) . ?
C105 C106 1.359(12) . ?
C106 C107 1.466(12) . ?
C107 N109 1.285(10) . ?
C107 C108 1.512(12) . ?
N109 N110 1.420(10) . ?
N110 C111 1.295(11) . ?
C111 C113 1.484(13) . ?
C111 C112 1.500(12) . ?
C113 N118 1.347(11) . ?
C113 C114 1.380(12) . ?
C114 C115 1.355(14) . ?
C115 C116 1.363(13) . ?
C116 C117 1.397(13) . ?
C117 N118 1.303(12) . ?
N201 C206 1.359(12) . ?
N201 C202 1.359(10) . ?
C202 C203 1.388(13) . ?
C203 C204 1.344(14) . ?
C204 C205 1.399(12) . ?
C205 C206 1.390(13) . ?
C206 C207 1.476(12) . ?
C207 N209 1.311(11) . ?
C207 C208 1.481(13) . ?
N209 N210 1.404(9) . ?
N210 C211 1.272(10) . ?
C211 C213 1.481(12) . ?
C211 C212 1.509(12) . ?
C213 C214 1.363(12) . ?
C213 N218 1.365(11) . ?
C214 C215 1.394(13) . ?
C215 C216 1.357(14) . ?
C216 C217 1.384(13) . ?
C217 N218 1.324(11) . ?
N301 C302 1.353(10) . ?
N301 C306 1.367(10) . ?
C302 C303 1.358(12) . ?
C303 C304 1.380(12) . ?
C304 C305 1.393(12) . ?
C305 C306 1.346(11) . ?
C306 C307 1.484(11) . ?
C307 N309 1.273(9) . ?
C307 C308 1.500(11) . ?
N309 N310 1.409(9) . ?
N310 C311 1.291(11) . ?
C311 C313 1.493(12) . ?
C311 C312 1.497(12) . ?
C313 N318 1.347(12) . ?
C313 C314 1.364(13) . ?
C314 C315 1.388(13) . ?
C315 C316 1.353(14) . ?
C316 C317 1.372(13) . ?
C317 N318 1.353(11) . ?
C001 C002 1.25(6) . ?
C002 O003 1.29(4) . ?
O003 C004 1.29(4) . ?
C004 C005 1.47(5) . ?
P10 F15 1.570(7) . ?
P10 F12 1.576(6) . ?
P10 F14 1.588(6) . ?
P10 F11 1.593(6) . ?
P10 F13 1.594(7) . ?
P10 F16 1.602(6) . ?
P20 F22 1.589(6) . ?
P20 F23 1.591(6) . ?
P20 F21 1.597(6) . ?
P20 F26 1.599(6) . ?
P20 F25 1.611(6) . ?
P20 F24 1.621(5) . ?
P30 F32 1.523(8) . ?
P30 F31 1.541(8) . ?
P30 F33 1.551(9) . ?
P30 F35 1.565(9) . ?
P30 F36 1.567(7) . ?
P30 F34 1.611(7) . ?
