#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:38:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179800 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/96/7009670.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_7009670
loop_
_publ_author_name
'Blake, Alexander J.'
'Danks, Jonathan P.'
'Li, Wan-Sheung'
'Lippolis, Vito'
'Schröder, Martin'
_publ_section_title
;
 Synthesis and characterisation of pendant-arm amino derivatives of
 1,4,7-triazacyclononane and alkyl-bridged bis(1,4,7-triazacyclononane)
 macrocycles and complexation to Cu(II)
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3034
_journal_paper_doi               10.1039/b002626n
_journal_year                    2000
_chemical_formula_sum            'C19 H39 Cu F12 N8 P2'
_chemical_formula_weight         733.06
_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                107.220(10)
_cell_angle_beta                 90.88(2)
_cell_angle_gamma                118.530(10)
_cell_formula_units_Z            2
_cell_length_a                   11.786(2)
_cell_length_b                   12.189(2)
_cell_length_c                   12.849(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      12.5
_cell_volume                     1521.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       omega/theta
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5904
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.5417
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   psi/scans
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    riding/model
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     1056
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0524P)²+2.1289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                4738
_reflns_number_total             5364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002626n.txt
_cod_data_source_block           dicuam
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+2.1289P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+2.1289P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1521.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009670
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.18461(3) 0.34914(3) 0.23433(3) 0.02842(13) Uani 1 d . . .
N1 N 0.1528(2) 0.1524(2) 0.1032(2) 0.0285(5) Uani 1 d . . .
C2 C 0.2308(3) 0.2081(3) 0.0248(3) 0.0349(7) Uani 1 d . . .
H2A H 0.1822 0.2338 -0.0172 0.042 Uiso 1 calc R . .
H2B H 0.2432 0.1392 -0.0288 0.042 Uiso 1 calc R . .
C3 C 0.3650(3) 0.3297(3) 0.0840(3) 0.0410(8) Uani 1 d . . .
H3A H 0.4205 0.2995 0.1110 0.049 Uiso 1 calc R . .
H3B H 0.4078 0.3716 0.0297 0.049 Uiso 1 calc R . .
N4 N 0.3607(3) 0.4328(3) 0.1804(2) 0.0365(6) Uani 1 d . . .
C5 C 0.4591(3) 0.4727(4) 0.2797(3) 0.0437(8) Uani 1 d . . .
H5A H 0.4641 0.5490 0.3394 0.052 Uiso 1 calc R . .
H5B H 0.5470 0.5013 0.2595 0.052 Uiso 1 calc R . .
C6 C 0.4210(3) 0.3588(4) 0.3213(3) 0.0426(8) Uani 1 d . . .
H6A H 0.4370 0.2915 0.2694 0.051 Uiso 1 calc R . .
H6B H 0.4762 0.3916 0.3946 0.051 Uiso 1 calc R . .
N7 N 0.2796(2) 0.2960(3) 0.3311(2) 0.0330(6) Uani 1 d . . .
C8 C 0.2169(3) 0.1484(3) 0.2860(3) 0.0363(7) Uani 1 d . . .
H8A H 0.1270 0.1079 0.3025 0.044 Uiso 1 calc R . .
H8B H 0.2680 0.1211 0.3233 0.044 Uiso 1 calc R . .
C9 C 0.2096(3) 0.0966(3) 0.1614(3) 0.0368(7) Uani 1 d . . .
H9A H 0.2989 0.1209 0.1458 0.044 Uiso 1 calc R . .
H9B H 0.1548 -0.0017 0.1330 0.044 Uiso 1 calc R . .
C41 C 0.3955(4) 0.5543(3) 0.1533(3) 0.0492(9) Uani 1 d . . .
H41A H 0.4791 0.5823 0.1252 0.059 Uiso 1 calc R . .
H41B H 0.4104 0.6268 0.2222 0.059 Uiso 1 calc R . .
C42 C 0.2923(4) 0.5362(4) 0.0683(3) 0.0516(10) Uani 1 d . . .
H42A H 0.3314 0.6115 0.0403 0.062 Uiso 1 calc R . .
H42B H 0.2648 0.4535 0.0048 0.062 Uiso 1 calc R . .
C43 C 0.1730(4) 0.5290(4) 0.1139(3) 0.0514(10) Uani 1 d . . .
H43A H 0.2012 0.6071 0.1821 0.062 Uiso 1 calc R . .
H43B H 0.1162 0.5325 0.0590 0.062 Uiso 1 calc R . .
N44 N 0.0959(3) 0.4051(3) 0.1402(2) 0.0367(6) Uani 1 d . . .
H44A H 0.0548 0.3360 0.0736 0.044 Uiso 1 calc R . .
H44B H 0.0308 0.4122 0.1748 0.044 Uiso 1 calc R . .
C71 C 0.2731(3) 0.3430(3) 0.4514(3) 0.0406(8) Uani 1 d . . .
H71A H 0.3196 0.4414 0.4789 0.049 Uiso 1 calc R . .
H71B H 0.3215 0.3163 0.4925 0.049 Uiso 1 calc R . .
C72 C 0.1362(3) 0.2921(4) 0.4790(3) 0.0430(8) Uani 1 d . . .
H72A H 0.0905 0.1938 0.4532 0.052 Uiso 1 calc R . .
H72B H 0.1451 0.3242 0.5607 0.052 Uiso 1 calc R . .
C73 C 0.0508(3) 0.3316(4) 0.4308(3) 0.0424(8) Uani 1 d . . .
H73A H -0.0336 0.2979 0.4575 0.051 Uiso 1 calc R . .
H73B H 0.0947 0.4299 0.4563 0.051 Uiso 1 calc R . .
N74 N 0.0244(3) 0.2775(3) 0.3068(2) 0.0341(6) Uani 1 d . . .
H74A H -0.0357 0.2956 0.2809 0.041 Uiso 1 calc R . .
H74B H -0.0138 0.1864 0.2843 0.041 Uiso 1 calc R . .
C11 C 0.0126(3) 0.0581(3) 0.0522(2) 0.0292(6) Uani 1 d . . .
H11A H -0.0258 0.1077 0.0329 0.035 Uiso 1 calc R . .
H11B H -0.0339 0.0214 0.1079 0.035 Uiso 1 calc R . .
P1 P -0.25116(9) 0.35671(9) 0.22133(8) 0.0411(2) Uani 1 d DU . .
F1 F -0.2014(4) 0.3286(7) 0.1078(3) 0.085(2) Uani 0.773(11) d PDU A 1
F2 F -0.2482(3) 0.2358(3) 0.2388(5) 0.0711(17) Uani 0.773(11) d PDU A 1
F3 F -0.1012(5) 0.4511(7) 0.2842(6) 0.0523(13) Uani 0.773(11) d PDU A 1
F4 F -0.4000(5) 0.2611(8) 0.1577(6) 0.0648(17) Uani 0.773(11) d PDU A 1
F5 F -0.2515(5) 0.4803(5) 0.2047(5) 0.0785(15) Uani 0.773(11) d PDU A 1
F6 F -0.2992(3) 0.3884(4) 0.3350(2) 0.0571(14) Uani 0.773(11) d PDU A 1
F1' F -0.1765(18) 0.424(2) 0.1379(16) 0.116(8) Uani 0.227(11) d PDU A 2
F2' F -0.2220(12) 0.2389(12) 0.1598(14) 0.071(5) Uani 0.227(11) d PDU A 2
F3' F -0.112(2) 0.436(3) 0.303(2) 0.088(9) Uani 0.227(11) d PDU A 2
F4' F -0.3844(17) 0.279(3) 0.138(3) 0.093(9) Uani 0.227(11) d PDU A 2
F5' F -0.2771(15) 0.4704(15) 0.276(2) 0.107(11) Uani 0.227(11) d PDU A 2
F6' F -0.325(2) 0.280(2) 0.2998(15) 0.126(9) Uani 0.227(11) d PDU A 2
P2 P -0.24128(9) -0.09761(9) 0.32693(8) 0.0413(2) Uani 1 d DU . .
F7 F -0.1436(7) -0.0494(8) 0.4373(5) 0.106(3) Uani 0.606(11) d PDU B 1
F8 F -0.2322(7) 0.0386(5) 0.3616(10) 0.121(4) Uani 0.606(11) d PDU B 1
F9 F -0.1176(6) -0.0433(7) 0.2715(5) 0.069(2) Uani 0.606(11) d PDU B 1
F10 F -0.3647(7) -0.1564(7) 0.3829(6) 0.091(2) Uani 0.606(11) d PDU B 1
F11 F -0.2505(6) -0.2360(5) 0.2987(8) 0.088(2) Uani 0.606(11) d PDU B 1
F12 F -0.3348(6) -0.1540(9) 0.2136(6) 0.111(3) Uani 0.606(11) d PDU B 1
F7' F -0.0978(10) -0.0555(14) 0.3100(16) 0.153(8) Uani 0.394(11) d PDU B 2
F8' F -0.1856(9) 0.0266(12) 0.4338(7) 0.109(6) Uani 0.394(11) d PDU B 2
F9' F -0.2287(13) 0.0010(10) 0.2609(12) 0.133(6) Uani 0.394(11) d PDU B 2
F10' F -0.2494(15) -0.1883(16) 0.3854(16) 0.189(9) Uani 0.394(11) d PDU B 2
F11' F -0.2940(11) -0.2126(8) 0.2113(9) 0.103(6) Uani 0.394(11) d PDU B 2
F12' F -0.3851(7) -0.1267(10) 0.3334(11) 0.089(4) Uani 0.394(11) d PDU B 2
N2S N 0.2677(4) 0.5948(4) 0.3835(3) 0.0637(10) Uani 1 d . . .
N3S N -0.0152(4) 0.2529(4) -0.1057(3) 0.0595(9) Uani 1 d . . .
C6S C -0.0323(4) 0.2371(3) -0.1975(3) 0.0423(8) Uani 1 d . . .
C4S C 0.3211(4) 0.7006(4) 0.4444(3) 0.0487(9) Uani 1 d . . .
C5S C -0.0556(5) 0.2149(5) -0.3146(3) 0.0592(11) Uani 1 d . . .
H5S1 H -0.1503 0.1613 -0.3440 0.089 Uiso 1 calc R . .
H5S2 H -0.0122 0.1677 -0.3536 0.089 Uiso 1 calc R . .
H5S3 H -0.0200 0.3006 -0.3258 0.089 Uiso 1 calc R . .
C3S C 0.3933(6) 0.8353(4) 0.5219(4) 0.0777(15) Uani 1 d . . .
H3S1 H 0.3754 0.8361 0.5963 0.116 Uiso 1 calc R . .
H3S2 H 0.3659 0.8904 0.4992 0.116 Uiso 1 calc R . .
H3S3 H 0.4876 0.8710 0.5228 0.116 Uiso 1 calc R . .
C2S C -0.5861(5) -0.0762(5) 0.2021(5) 0.0733(14) Uani 1 d . . .
N1S N -0.6409(5) -0.0792(7) 0.2744(6) 0.130(2) Uani 1 d . . .
C1S C -0.5144(7) -0.0739(5) 0.1142(4) 0.101(2) Uani 1 d . . .
H1S1 H -0.4718 -0.1263 0.1134 0.151 Uiso 1 calc R . .
H1S2 H -0.4473 0.0182 0.1251 0.151 Uiso 1 calc R . .
H1S3 H -0.5745 -0.1121 0.0434 0.151 Uiso 1 calc R . .
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'
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
N44 Cu1 N74 91.25(11) . . y
N44 Cu1 N4 93.67(12) . . y
N74 Cu1 N4 172.93(10) . . y
N44 Cu1 N7 178.62(10) . . y
N74 Cu1 N7 89.83(11) . . y
N4 Cu1 N7 85.18(11) . . y
N44 Cu1 N1 100.09(10) . . y
N74 Cu1 N1 100.93(10) . . y
N4 Cu1 N1 83.20(10) . . y
N7 Cu1 N1 80.54(9) . . y
N44 Cu1 N2S 83.64(12) . . y
N74 Cu1 N2S 88.56(11) . . y
N4 Cu1 N2S 86.95(11) . . y
N7 Cu1 N2S 95.53(11) . . y
N1 Cu1 N2S 169.66(10) . . y
C2 N1 C9 113.7(3) . . ?
C2 N1 C11 112.3(2) . . ?
C9 N1 C11 112.4(2) . . ?
C2 N1 Cu1 99.04(17) . . ?
C9 N1 Cu1 106.43(17) . . ?
C11 N1 Cu1 112.02(17) . . ?
N1 C2 C3 111.8(2) . . ?
N4 C3 C2 114.6(3) . . ?
C41 N4 C3 110.4(3) . . ?
C41 N4 C5 107.5(3) . . ?
C3 N4 C5 110.1(3) . . ?
C41 N4 Cu1 116.3(2) . . ?
C3 N4 Cu1 109.95(18) . . ?
C5 N4 Cu1 102.20(19) . . ?
N4 C5 C6 110.9(3) . . ?
N7 C6 C5 110.7(3) . . ?
C8 N7 C6 109.9(3) . . ?
C8 N7 C71 110.9(3) . . ?
C6 N7 C71 107.8(2) . . ?
C8 N7 Cu1 107.33(18) . . ?
C6 N7 Cu1 108.4(2) . . ?
C71 N7 Cu1 112.5(2) . . ?
N7 C8 C9 112.1(3) . . ?
N1 C9 C8 111.3(3) . . ?
N4 C41 C42 114.0(3) . . ?
C43 C42 C41 113.0(3) . . ?
N44 C43 C42 112.1(3) . . ?
C43 N44 Cu1 121.0(2) . . ?
N7 C71 C72 116.1(3) . . ?
C73 C72 C71 116.1(3) . . ?
N74 C73 C72 111.3(3) . . ?
C73 N74 Cu1 115.6(2) . . ?
N1 C11 C11 114.7(3) . 2 ?
F5' P1 F4' 90.8(13) . . ?
F5' P1 F1' 92.1(9) . . ?
F4' P1 F1' 91.3(11) . . ?
F5' P1 F6' 92.2(12) . . ?
F4' P1 F6' 88.2(14) . . ?
F1' P1 F6' 175.7(10) . . ?
F5' P1 F2 143.1(10) . . ?
F4' P1 F2 99.0(12) . . ?
F1' P1 F2 122.9(8) . . ?
F6' P1 F2 53.0(8) . . ?
F5' P1 F6 51.9(10) . . ?
F4' P1 F6 100.4(12) . . ?
F1' P1 F6 141.8(9) . . ?
F6' P1 F6 42.4(8) . . ?
F2 P1 F6 91.2(3) . . ?
F5' P1 F5 36.9(10) . . ?
F4' P1 F5 82.0(12) . . ?
F1' P1 F5 56.8(7) . . ?
F6' P1 F5 127.4(8) . . ?
F2 P1 F5 179.0(2) . . ?
F6 P1 F5 88.8(2) . . ?
F5' P1 F1 126.9(10) . . ?
F4' P1 F1 80.0(12) . . ?
F1' P1 F1 36.8(7) . . ?
F6' P1 F1 138.9(8) . . ?
F2 P1 F1 90.0(3) . . ?
F6 P1 F1 178.6(3) . . ?
F5 P1 F1 90.0(3) . . ?
F5' P1 F3' 90.3(16) . . ?
F4' P1 F3' 178.1(16) . . ?
F1' P1 F3' 87.1(10) . . ?
F6' P1 F3' 93.3(12) . . ?
F2 P1 F3' 81.0(13) . . ?
F6 P1 F3' 81.5(12) . . ?
F5 P1 F3' 98.0(14) . . ?
F1 P1 F3' 98.0(12) . . ?
F5' P1 F4 91.6(6) . . ?
F4' P1 F4 13.5(15) . . ?
F1' P1 F4 104.7(8) . . ?
F6' P1 F4 74.7(9) . . ?
F2 P1 F4 90.4(3) . . ?
F6 P1 F4 90.3(3) . . ?
F5 P1 F4 90.6(4) . . ?
F1 P1 F4 90.4(3) . . ?
F3' P1 F4 167.9(11) . . ?
F5' P1 F3 89.3(7) . . ?
F4' P1 F3 166.4(13) . . ?
F1' P1 F3 75.1(8) . . ?
F6' P1 F3 105.5(8) . . ?
F2 P1 F3 89.1(3) . . ?
F6 P1 F3 90.3(3) . . ?
F5 P1 F3 89.9(3) . . ?
F1 P1 F3 89.0(3) . . ?
F3' P1 F3 12.1(12) . . ?
F4 P1 F3 179.2(4) . . ?
F5' P1 F2' 177.6(11) . . ?
F4' P1 F2' 88.7(11) . . ?
F1' P1 F2' 85.6(8) . . ?
F6' P1 F2' 90.1(8) . . ?
F2 P1 F2' 39.3(6) . . ?
F6 P1 F2' 130.5(7) . . ?
F5 P1 F2' 140.7(7) . . ?
F1 P1 F2' 50.7(6) . . ?
F3' P1 F2' 90.1(15) . . ?
F4 P1 F2' 88.5(6) . . ?
F3 P1 F2' 90.7(6) . . ?
F10' P2 F8 134.9(8) . . ?
F10' P2 F8' 94.6(8) . . ?
F8 P2 F8' 43.8(5) . . ?
F10' P2 F7' 94.5(8) . . ?
F8 P2 F7' 99.7(6) . . ?
F8' P2 F7' 88.6(6) . . ?
F10' P2 F12 120.0(6) . . ?
F8 P2 F12 94.3(5) . . ?
F8' P2 F12 137.3(6) . . ?
F7' P2 F12 110.8(7) . . ?
F10' P2 F11 41.8(7) . . ?
F8 P2 F11 176.7(5) . . ?
F8' P2 F11 133.3(7) . . ?
F7' P2 F11 81.2(6) . . ?
F12 P2 F11 88.3(4) . . ?
F10' P2 F12' 94.2(7) . . ?
F8 P2 F12' 74.4(5) . . ?
F8' P2 F12' 91.3(5) . . ?
F7' P2 F12' 171.3(7) . . ?
F12 P2 F12' 63.9(5) . . ?
F11 P2 F12' 105.1(5) . . ?
F10' P2 F9 115.7(8) . . ?
F8 P2 F9 89.9(4) . . ?
F8' P2 F9 96.0(4) . . ?
F7' P2 F9 23.2(8) . . ?
F12 P2 F9 90.9(4) . . ?
F11 P2 F9 92.0(4) . . ?
F12' P2 F9 148.5(6) . . ?
F10' P2 F11' 91.7(7) . . ?
F8 P2 F11' 130.6(7) . . ?
F8' P2 F11' 173.7(7) . . ?
F7' P2 F11' 89.8(6) . . ?
F12 P2 F11' 38.4(5) . . ?
F11 P2 F11' 52.4(5) . . ?
F12' P2 F11' 89.3(5) . . ?
F9 P2 F11' 80.2(4) . . ?
F10' P2 F10 62.3(7) . . ?
F8 P2 F10 92.0(4) . . ?
F8' P2 F10 84.9(5) . . ?
F7' P2 F10 155.3(7) . . ?
F12 P2 F10 89.7(4) . . ?
F11 P2 F10 86.0(4) . . ?
F12' P2 F10 33.2(4) . . ?
F9 P2 F10 177.9(4) . . ?
F11' P2 F10 99.0(4) . . ?
F10' P2 F7 57.3(6) . . ?
F8 P2 F7 89.9(4) . . ?
F8' P2 F7 47.2(5) . . ?
F7' P2 F7 66.6(7) . . ?
F12 P2 F7 175.4(5) . . ?
F11 P2 F7 87.5(4) . . ?
F12' P2 F7 119.1(5) . . ?
F9 P2 F7 87.4(4) . . ?
F11' P2 F7 137.1(6) . . ?
F10 P2 F7 91.9(4) . . ?
F10' P2 F9' 178.1(9) . . ?
F8 P2 F9' 46.5(5) . . ?
F8' P2 F9' 86.2(6) . . ?
F7' P2 F9' 83.8(7) . . ?
F12 P2 F9' 60.1(4) . . ?
F11 P2 F9' 136.8(6) . . ?
F12' P2 F9' 87.5(6) . . ?
F9 P2 F9' 62.5(6) . . ?
F11' P2 F9' 87.5(6) . . ?
F10 P2 F9' 119.5(6) . . ?
F7 P2 F9' 122.5(4) . . ?
C4S N2S Cu1 169.5(4) . . ?
N3S C6S C5S 179.1(4) . . ?
N2S C4S C3S 178.0(5) . . ?
N1S C2S C1S 177.6(7) . . ?
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 N44 2.038(3) . y
Cu1 N74 2.039(3) . y
Cu1 N4 2.066(3) . y
Cu1 N7 2.085(3) . y
Cu1 N1 2.337(2) . y
Cu1 N2S 2.710(4) . y
N1 C2 1.469(4) . ?
N1 C9 1.479(4) . ?
N1 C11 1.479(4) . ?
C2 C3 1.528(4) . ?
C3 N4 1.502(4) . ?
N4 C41 1.487(5) . ?
N4 C5 1.503(4) . ?
C5 C6 1.506(5) . ?
C6 N7 1.492(4) . ?
N7 C8 1.490(4) . ?
N7 C71 1.497(4) . ?
C8 C9 1.521(4) . ?
C41 C42 1.511(6) . ?
C42 C43 1.505(6) . ?
C43 N44 1.489(4) . ?
C71 C72 1.519(5) . ?
C72 C73 1.500(5) . ?
C73 N74 1.495(4) . ?
C11 C11 1.534(5) 2 ?
P1 F5' 1.529(10) . ?
P1 F4' 1.559(16) . ?
P1 F1' 1.566(11) . ?
P1 F6' 1.567(11) . ?
P1 F2 1.571(3) . ?
P1 F6 1.583(3) . ?
P1 F5 1.584(4) . ?
P1 F1 1.585(3) . ?
P1 F3' 1.600(15) . ?
P1 F4 1.595(5) . ?
P1 F3 1.601(5) . ?
P1 F2' 1.616(9) . ?
P2 F10' 1.479(8) . ?
P2 F8 1.535(5) . ?
P2 F8' 1.550(7) . ?
P2 F7' 1.555(9) . ?
P2 F12 1.563(6) . ?
P2 F11 1.565(5) . ?
P2 F12' 1.567(7) . ?
P2 F9 1.568(5) . ?
P2 F11' 1.570(7) . ?
P2 F10 1.577(5) . ?
P2 F7 1.578(5) . ?
P2 F9' 1.620(7) . ?
N2S C4S 1.133(5) . ?
N3S C6S 1.136(5) . ?
C6S C5S 1.446(5) . ?
C4S C3S 1.443(6) . ?
C2S N1S 1.139(8) . ?
C2S C1S 1.420(9) . ?
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
N44 Cu1 N1 C2 63.66(19) . . . . ?
N74 Cu1 N1 C2 156.92(18) . . . . ?
N4 Cu1 N1 C2 -28.88(19) . . . . ?
N7 Cu1 N1 C2 -115.10(19) . . . . ?
N2S Cu1 N1 C2 -46.7(6) . . . . ?
N44 Cu1 N1 C9 -178.27(19) . . . . ?
N74 Cu1 N1 C9 -85.0(2) . . . . ?
N4 Cu1 N1 C9 89.2(2) . . . . ?
N7 Cu1 N1 C9 2.98(19) . . . . ?
N2S Cu1 N1 C9 71.3(6) . . . . ?
N44 Cu1 N1 C11 -55.0(2) . . . . ?
N74 Cu1 N1 C11 38.3(2) . . . . ?
N4 Cu1 N1 C11 -147.5(2) . . . . ?
N7 Cu1 N1 C11 126.2(2) . . . . ?
N2S Cu1 N1 C11 -165.4(5) . . . . ?
C9 N1 C2 C3 -65.5(3) . . . . ?
C11 N1 C2 C3 165.4(3) . . . . ?
Cu1 N1 C2 C3 47.0(3) . . . . ?
N1 C2 C3 N4 -49.6(4) . . . . ?
C2 C3 N4 C41 -110.0(3) . . . . ?
C2 C3 N4 C5 131.4(3) . . . . ?
C2 C3 N4 Cu1 19.6(4) . . . . ?
N44 Cu1 N4 C41 32.1(2) . . . . ?
N74 Cu1 N4 C41 -101.9(9) . . . . ?
N7 Cu1 N4 C41 -147.1(2) . . . . ?
N1 Cu1 N4 C41 131.9(2) . . . . ?
N2S Cu1 N4 C41 -51.3(2) . . . . ?
N44 Cu1 N4 C3 -94.2(2) . . . . ?
N74 Cu1 N4 C3 131.8(8) . . . . ?
N7 Cu1 N4 C3 86.6(2) . . . . ?
N1 Cu1 N4 C3 5.5(2) . . . . ?
N2S Cu1 N4 C3 -177.6(2) . . . . ?
N44 Cu1 N4 C5 148.9(2) . . . . ?
N74 Cu1 N4 C5 14.9(10) . . . . ?
N7 Cu1 N4 C5 -30.3(2) . . . . ?
N1 Cu1 N4 C5 -111.3(2) . . . . ?
N2S Cu1 N4 C5 65.5(2) . . . . ?
C41 N4 C5 C6 173.0(3) . . . . ?
C3 N4 C5 C6 -66.7(3) . . . . ?
Cu1 N4 C5 C6 50.1(3) . . . . ?
N4 C5 C6 N7 -47.9(4) . . . . ?
C5 C6 N7 C8 136.2(3) . . . . ?
C5 C6 N7 C71 -102.9(3) . . . . ?
C5 C6 N7 Cu1 19.2(3) . . . . ?
N44 Cu1 N7 C8 -145(4) . . . . ?
N74 Cu1 N7 C8 73.3(2) . . . . ?
N4 Cu1 N7 C8 -111.7(2) . . . . ?
N1 Cu1 N7 C8 -27.8(2) . . . . ?
N2S Cu1 N7 C8 161.8(2) . . . . ?
N44 Cu1 N7 C6 -27(4) . . . . ?
N74 Cu1 N7 C6 -168.1(2) . . . . ?
N4 Cu1 N7 C6 6.9(2) . . . . ?
N1 Cu1 N7 C6 90.8(2) . . . . ?
N2S Cu1 N7 C6 -79.5(2) . . . . ?
N44 Cu1 N7 C71 93(4) . . . . ?
N74 Cu1 N7 C71 -49.0(2) . . . . ?
N4 Cu1 N7 C71 126.0(2) . . . . ?
N1 Cu1 N7 C71 -150.1(2) . . . . ?
N2S Cu1 N7 C71 39.6(2) . . . . ?
C6 N7 C8 C9 -66.8(3) . . . . ?
C71 N7 C8 C9 174.1(3) . . . . ?
Cu1 N7 C8 C9 50.9(3) . . . . ?
C2 N1 C9 C8 130.5(3) . . . . ?
C11 N1 C9 C8 -100.4(3) . . . . ?
Cu1 N1 C9 C8 22.6(3) . . . . ?
N7 C8 C9 N1 -49.9(4) . . . . ?
C3 N4 C41 C42 70.3(4) . . . . ?
C5 N4 C41 C42 -169.6(3) . . . . ?
Cu1 N4 C41 C42 -55.8(4) . . . . ?
N4 C41 C42 C43 73.5(4) . . . . ?
C41 C42 C43 N44 -68.3(4) . . . . ?
C42 C43 N44 Cu1 50.7(4) . . . . ?
N74 Cu1 N44 C43 143.9(3) . . . . ?
N4 Cu1 N44 C43 -31.1(3) . . . . ?
N7 Cu1 N44 C43 2(4) . . . . ?
N1 Cu1 N44 C43 -114.8(3) . . . . ?
N2S Cu1 N44 C43 55.5(3) . . . . ?
C8 N7 C71 C72 -60.9(4) . . . . ?
C6 N7 C71 C72 178.8(3) . . . . ?
Cu1 N7 C71 C72 59.3(3) . . . . ?
N7 C71 C72 C73 -62.4(4) . . . . ?
C71 C72 C73 N74 62.4(4) . . . . ?
C72 C73 N74 Cu1 -64.7(3) . . . . ?
N44 Cu1 N74 C73 -125.6(2) . . . . ?
N4 Cu1 N74 C73 8.5(10) . . . . ?
N7 Cu1 N74 C73 53.6(2) . . . . ?
N1 Cu1 N74 C73 133.9(2) . . . . ?
N2S Cu1 N74 C73 -42.0(2) . . . . ?
C2 N1 C11 C11 56.2(4) . . . 2 ?
C9 N1 C11 C11 -73.6(4) . . . 2 ?
Cu1 N1 C11 C11 166.6(3) . . . 2 ?
N44 Cu1 N2S C4S -120.5(18) . . . . ?
N74 Cu1 N2S C4S 148.1(18) . . . . ?
N4 Cu1 N2S C4S -26.4(18) . . . . ?
N7 Cu1 N2S C4S 58.4(18) . . . . ?
N1 Cu1 N2S C4S -9(2) . . . . ?
Cu1 N2S C4S C3S -7(14) . . . . ?
