#------------------------------------------------------------------------------
#$Date: 2023-12-03 23:24:00 +0200 (Sun, 03 Dec 2023) $
#$Revision: 287954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/11/4101111.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_4101111
_publ_section_title
;
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the
 Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058617+
_journal_year                    2006
_chemical_formula_moiety         'C135 H112 Cl10 Cu4 F24 N8 P10'
_chemical_formula_sum            'C135 H112 Cl10 Cu4 F24 N8 P10'
_chemical_formula_weight         3220.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.7422(23)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0805(8)
_cell_length_b                   24.3424(10)
_cell_length_c                   28.0284(12)
_cell_measurement_temperature    120(2)
_cell_volume                     13773.1(10)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.559
_cod_original_cell_volume        13773.1(1.3)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4101111
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.84272(4) 0.27566(3) 0.95694(3) 0.0272(2) Uani 1 1 d . . .
Cu2 Cu 0.96644(4) 0.29558(3) 1.01491(3) 0.0261(2) Uani 1 1 d . . .
Cu3 Cu 0.63230(4) 0.22049(4) 1.54319(3) 0.0310(2) Uani 1 1 d . . .
Cu4 Cu 0.50748(4) 0.20372(4) 1.48159(3) 0.0290(2) Uani 1 1 d . . .
P1 P 0.88864(8) 0.36542(7) 0.96786(6) 0.0237(4) Uani 1 1 d . . .
P2 P 0.88293(9) 0.20400(8) 0.92523(7) 0.0319(4) Uani 1 1 d . . .
P3 P 1.01909(8) 0.24702(8) 0.97022(7) 0.0274(4) Uani 1 1 d . . .
P11 P 0.58586(8) 0.13174(8) 1.52389(7) 0.0273(4) Uani 1 1 d . . .
P12 P 0.59041(9) 0.28085(8) 1.58517(7) 0.0300(4) Uani 1 1 d . . .
P13 P 0.45356(8) 0.24177(8) 1.53123(7) 0.0280(4) Uani 1 1 d . . .
N1 N 0.7672(3) 0.3121(2) 0.9038(2) 0.0296(13) Uani 1 1 d . . .
N2 N 1.0231(2) 0.3646(2) 1.0404(2) 0.0244(12) Uani 1 1 d . . .
N3 N 0.7052(3) 0.1790(2) 1.5961(2) 0.0315(14) Uani 1 1 d . . .
N4 N 0.4573(3) 0.1358(2) 1.4450(2) 0.0336(14) Uani 1 1 d . . .
C1 C 0.8454(3) 0.3811(3) 0.9039(2) 0.0254(15) Uani 1 1 d . . .
C2 C 0.8863(3) 0.4085(3) 0.8814(3) 0.0276(16) Uani 1 1 d . . .
C3 C 0.8720(3) 0.4199(3) 0.8268(3) 0.0351(17) Uani 1 1 d . . .
H3A H 0.8269 0.4336 0.8142 0.042 Uiso 1 1 calc R . .
H3B H 0.8747 0.3858 0.8096 0.042 Uiso 1 1 calc R . .
C4 C 0.9195(3) 0.4614(3) 0.8150(3) 0.042(2) Uani 1 1 d . . .
H4A H 0.9134 0.4620 0.7794 0.051 Uiso 1 1 calc R . .
H4B H 0.9094 0.4978 0.8250 0.051 Uiso 1 1 calc R . .
C5 C 0.9915(3) 0.4471(3) 0.8420(2) 0.0359(18) Uani 1 1 d . . .
H5A H 1.0211 0.4719 0.8316 0.043 Uiso 1 1 calc R . .
H5B H 1.0011 0.4099 0.8339 0.043 Uiso 1 1 calc R . .
C6 C 1.0025(3) 0.4523(3) 0.8983(2) 0.0309(16) Uani 1 1 d . . .
H6A H 1.0465 0.4386 0.9155 0.037 Uiso 1 1 calc R . .
H6B H 1.0009 0.4908 0.9067 0.037 Uiso 1 1 calc R . .
C7 C 0.9522(3) 0.4216(3) 0.9163(2) 0.0254(15) Uani 1 1 d . . .
C8 C 0.9613(3) 0.4033(3) 0.9636(2) 0.0228(15) Uani 1 1 d . . .
C9 C 1.0180(3) 0.4069(3) 1.0076(2) 0.0244(15) Uani 1 1 d . . .
C10 C 1.0636(3) 0.4494(3) 1.0176(2) 0.0248(15) Uani 1 1 d . . .
H10 H 1.0603 0.4775 0.9946 0.030 Uiso 1 1 calc R . .
C11 C 1.1134(3) 0.4500(3) 1.0611(3) 0.0311(17) Uani 1 1 d . . .
H11 H 1.1440 0.4786 1.0683 0.037 Uiso 1 1 calc R . .
C12 C 1.1178(3) 0.4065(3) 1.0953(3) 0.0294(16) Uani 1 1 d . . .
H12 H 1.1510 0.4059 1.1256 0.035 Uiso 1 1 calc R . .
C13 C 1.0717(3) 0.3651(3) 1.0825(3) 0.0295(16) Uani 1 1 d . . .
H13 H 1.0747 0.3361 1.1046 0.035 Uiso 1 1 calc R . .
C14 C 0.7784(3) 0.3594(3) 0.8829(2) 0.0277(16) Uani 1 1 d . . .
C15 C 0.7285(3) 0.3862(3) 0.8476(3) 0.043(2) Uani 1 1 d . . .
H15 H 0.7367 0.4194 0.8340 0.051 Uiso 1 1 calc R . .
C16 C 0.6662(4) 0.3625(4) 0.8329(3) 0.055(2) Uani 1 1 d . . .
H16 H 0.6317 0.3799 0.8093 0.066 Uiso 1 1 calc R . .
C17 C 0.6550(4) 0.3130(4) 0.8532(3) 0.053(2) Uani 1 1 d . . .
H17 H 0.6136 0.2962 0.8430 0.063 Uiso 1 1 calc R . .
C18 C 0.7066(3) 0.2892(3) 0.8888(3) 0.042(2) Uani 1 1 d . . .
H18 H 0.6993 0.2562 0.9030 0.050 Uiso 1 1 calc R . .
C19 C 0.8518(3) 0.4090(3) 1.0054(2) 0.0266(15) Uani 1 1 d . . .
C20 C 0.8737(3) 0.4061(3) 1.0564(3) 0.0346(17) Uani 1 1 d . . .
H20 H 0.9062 0.3805 1.0713 0.041 Uiso 1 1 calc R . .
C21 C 0.8491(3) 0.4399(3) 1.0862(3) 0.0367(18) Uani 1 1 d . . .
H21 H 0.8653 0.4374 1.1207 0.044 Uiso 1 1 calc R . .
C22 C 0.7994(4) 0.4782(3) 1.0643(3) 0.0394(19) Uani 1 1 d . . .
H22 H 0.7817 0.5009 1.0840 0.047 Uiso 1 1 calc R . .
C23 C 0.7773(3) 0.4816(3) 1.0133(3) 0.0374(18) Uani 1 1 d . . .
H23 H 0.7448 0.5073 0.9984 0.045 Uiso 1 1 calc R . .
C24 C 0.8024(3) 0.4475(3) 0.9837(2) 0.0285(16) Uani 1 1 d . . .
H24 H 0.7863 0.4501 0.9492 0.034 Uiso 1 1 calc R . .
C30 C 0.9612(3) 0.2228(3) 0.9124(3) 0.0335(17) Uani 1 1 d . . .
H30A H 0.9796 0.1911 0.9000 0.040 Uiso 1 1 calc R . .
H30B H 0.9532 0.2514 0.8873 0.040 Uiso 1 1 calc R . .
C31 C 0.8321(4) 0.1775(4) 0.8667(3) 0.049(2) Uani 1 1 d . . .
C32 C 0.8317(4) 0.1999(4) 0.8223(3) 0.062(3) Uani 1 1 d . . .
H32 H 0.8598 0.2293 0.8218 0.074 Uiso 1 1 calc R . .
C33 C 0.7909(5) 0.1801(5) 0.7777(4) 0.095(4) Uani 1 1 d . . .
H33 H 0.7923 0.1957 0.7477 0.114 Uiso 1 1 calc R . .
C34 C 0.7485(5) 0.1375(6) 0.7778(4) 0.108(5) Uani 1 1 d . . .
H34 H 0.7204 0.1244 0.7480 0.130 Uiso 1 1 calc R . .
C35 C 0.7475(5) 0.1146(6) 0.8217(4) 0.103(5) Uani 1 1 d . . .
H35 H 0.7184 0.0860 0.8222 0.124 Uiso 1 1 calc R . .
C36 C 0.7899(4) 0.1339(4) 0.8655(4) 0.077(3) Uani 1 1 d . . .
H36 H 0.7901 0.1170 0.8953 0.092 Uiso 1 1 calc R . .
C37 C 0.9003(3) 0.1433(3) 0.9632(3) 0.043(2) Uani 1 1 d . . .
C38 C 0.9282(4) 0.0962(3) 0.9473(4) 0.065(3) Uani 1 1 d . . .
H38 H 0.9396 0.0972 0.9176 0.078 Uiso 1 1 calc R . .
C39 C 0.9386(5) 0.0488(4) 0.9755(5) 0.094(4) Uani 1 1 d . . .
H39 H 0.9576 0.0179 0.9656 0.113 Uiso 1 1 calc R . .
C40 C 0.9195(5) 0.0483(4) 1.0204(5) 0.088(4) Uani 1 1 d . . .
H40 H 0.9249 0.0164 1.0394 0.106 Uiso 1 1 calc R . .
C41 C 0.8934(4) 0.0941(4) 1.0357(4) 0.066(3) Uani 1 1 d . . .
H41 H 0.8827 0.0938 1.0657 0.079 Uiso 1 1 calc R . .
C42 C 0.8830(3) 0.1409(3) 1.0067(3) 0.044(2) Uani 1 1 d . . .
H42 H 0.8639 0.1715 1.0169 0.052 Uiso 1 1 calc R . .
C43 C 1.0631(3) 0.1850(3) 0.9961(3) 0.0381(18) Uani 1 1 d . . .
C44 C 1.0561(4) 0.1623(3) 1.0397(3) 0.045(2) Uani 1 1 d . . .
H44 H 1.0306 0.1802 1.0570 0.055 Uiso 1 1 calc R . .
C45 C 1.0868(4) 0.1131(4) 1.0576(4) 0.065(3) Uani 1 1 d . . .
H45 H 1.0805 0.0975 1.0862 0.078 Uiso 1 1 calc R . .
C46 C 1.1267(4) 0.0872(4) 1.0331(4) 0.069(3) Uani 1 1 d . . .
H46 H 1.1479 0.0545 1.0457 0.083 Uiso 1 1 calc R . .
C47 C 1.1355(4) 0.1091(4) 0.9905(4) 0.060(3) Uani 1 1 d . . .
H47 H 1.1621 0.0911 0.9741 0.073 Uiso 1 1 calc R . .
C48 C 1.1047(4) 0.1580(3) 0.9720(3) 0.049(2) Uani 1 1 d . . .
H48 H 1.1115 0.1733 0.9434 0.059 Uiso 1 1 calc R . .
C49 C 1.0807(3) 0.2892(3) 0.9525(3) 0.0280(16) Uani 1 1 d . . .
C50 C 1.0746(3) 0.3058(3) 0.9042(3) 0.0317(17) Uani 1 1 d . . .
H50 H 1.0401 0.2923 0.8780 0.038 Uiso 1 1 calc R . .
C51 C 1.1200(3) 0.3427(3) 0.8950(3) 0.0384(19) Uani 1 1 d . . .
H51 H 1.1163 0.3540 0.8627 0.046 Uiso 1 1 calc R . .
C52 C 1.1716(3) 0.3627(3) 0.9349(3) 0.040(2) Uani 1 1 d . . .
H52 H 1.2022 0.3874 0.9289 0.048 Uiso 1 1 calc R . .
C53 C 1.1772(3) 0.3462(3) 0.9822(3) 0.0350(18) Uani 1 1 d . . .
H53 H 1.2116 0.3597 1.0085 0.042 Uiso 1 1 calc R . .
C54 C 1.1321(3) 0.3097(3) 0.9916(3) 0.0344(18) Uani 1 1 d . . .
H54 H 1.1361 0.2987 1.0241 0.041 Uiso 1 1 calc R . .
C101 C 0.6220(3) 0.1113(3) 1.5879(2) 0.0276(16) Uani 1 1 d . . .
C102 C 0.5773(3) 0.0846(3) 1.6060(3) 0.0262(15) Uani 1 1 d . . .
C103 C 0.5862(3) 0.0695(3) 1.6598(3) 0.0374(18) Uani 1 1 d . . .
H10A H 0.6276 0.0495 1.6722 0.045 Uiso 1 1 calc R . .
H10B H 0.5898 0.1029 1.6792 0.045 Uiso 1 1 calc R . .
C104 C 0.5309(4) 0.0353(4) 1.6679(3) 0.062(3) Uani 1 1 d . . .
H10C H 0.5399 -0.0030 1.6627 0.075 Uiso 1 1 calc R . .
H10D H 0.5311 0.0392 1.7024 0.075 Uiso 1 1 calc R . .
C105 C 0.4651(4) 0.0487(4) 1.6363(3) 0.058(3) Uani 1 1 d . . .
H10E H 0.4540 0.0857 1.6441 0.069 Uiso 1 1 calc R . .
H10F H 0.4333 0.0239 1.6440 0.069 Uiso 1 1 calc R . .
C106 C 0.4576(3) 0.0455(3) 1.5811(3) 0.0341(17) Uani 1 1 d . . .
H10G H 0.4554 0.0073 1.5710 0.041 Uiso 1 1 calc R . .
H10H H 0.4161 0.0629 1.5629 0.041 Uiso 1 1 calc R . .
C107 C 0.5144(3) 0.0731(3) 1.5676(3) 0.0279(16) Uani 1 1 d . . .
C108 C 0.5115(3) 0.0932(3) 1.5215(3) 0.0280(16) Uani 1 1 d . . .
C109 C 0.4593(3) 0.0909(3) 1.4741(2) 0.0259(15) Uani 1 1 d . . .
C110 C 0.4154(3) 0.0488(3) 1.4589(3) 0.0369(18) Uani 1 1 d . . .
H110 H 0.4168 0.0187 1.4795 0.044 Uiso 1 1 calc R . .
C111 C 0.3684(3) 0.0510(3) 1.4121(3) 0.0381(19) Uani 1 1 d . . .
H111 H 0.3382 0.0225 1.4014 0.046 Uiso 1 1 calc R . .
C112 C 0.3673(3) 0.0956(3) 1.3821(3) 0.0380(18) Uani 1 1 d . . .
H112 H 0.3366 0.0978 1.3507 0.046 Uiso 1 1 calc R . .
C113 C 0.4119(3) 0.1368(3) 1.3992(3) 0.0364(18) Uani 1 1 d . . .
H113 H 0.4113 0.1670 1.3787 0.044 Uiso 1 1 calc R . .
C114 C 0.6894(3) 0.1309(3) 1.6131(3) 0.0332(17) Uani 1 1 d . . .
C115 C 0.7354(3) 0.1018(3) 1.6491(3) 0.0385(19) Uani 1 1 d . . .
H115 H 0.7246 0.0678 1.6598 0.046 Uiso 1 1 calc R . .
C116 C 0.7983(4) 0.1241(4) 1.6690(3) 0.045(2) Uani 1 1 d . . .
H116 H 0.8301 0.1054 1.6936 0.054 Uiso 1 1 calc R . .
C117 C 0.8129(3) 0.1738(4) 1.6523(3) 0.043(2) Uani 1 1 d . . .
H117 H 0.8545 0.1897 1.6656 0.051 Uiso 1 1 calc R . .
C118 C 0.7654(3) 0.1997(3) 1.6159(3) 0.0401(19) Uani 1 1 d . . .
H118 H 0.7756 0.2335 1.6044 0.048 Uiso 1 1 calc R . .
C119 C 0.6297(3) 0.0949(3) 1.4863(3) 0.0295(16) Uani 1 1 d . . .
C120 C 0.6180(3) 0.1096(3) 1.4363(3) 0.0365(18) Uani 1 1 d . . .
H120 H 0.5880 0.1374 1.4226 0.044 Uiso 1 1 calc R . .
C121 C 0.6509(3) 0.0828(3) 1.4076(3) 0.0404(19) Uani 1 1 d . . .
H121 H 0.6433 0.0929 1.3744 0.049 Uiso 1 1 calc R . .
C122 C 0.6952(4) 0.0410(3) 1.4271(3) 0.045(2) Uani 1 1 d . . .
H122 H 0.7167 0.0226 1.4071 0.054 Uiso 1 1 calc R . .
C123 C 0.7073(3) 0.0267(3) 1.4766(3) 0.043(2) Uani 1 1 d . . .
H123 H 0.7370 -0.0015 1.4899 0.052 Uiso 1 1 calc R . .
C124 C 0.6754(3) 0.0541(3) 1.5067(3) 0.0339(18) Uani 1 1 d . . .
H124 H 0.6846 0.0450 1.5402 0.041 Uiso 1 1 calc R . .
C130 C 0.5116(3) 0.2558(3) 1.5931(2) 0.0319(17) Uani 1 1 d . . .
H13A H 0.4929 0.2832 1.6103 0.038 Uiso 1 1 calc R . .
H13B H 0.5193 0.2225 1.6130 0.038 Uiso 1 1 calc R . .
C131 C 0.6414(3) 0.2924(3) 1.6482(3) 0.0328(17) Uani 1 1 d . . .
C132 C 0.6300(4) 0.2674(4) 1.6883(3) 0.056(2) Uani 1 1 d . . .
H132 H 0.5931 0.2449 1.6843 0.068 Uiso 1 1 calc R . .
C133 C 0.6730(5) 0.2755(5) 1.7345(4) 0.091(4) Uani 1 1 d . . .
H133 H 0.6643 0.2587 1.7618 0.109 Uiso 1 1 calc R . .
C134 C 0.7289(4) 0.3076(5) 1.7421(3) 0.078(3) Uani 1 1 d . . .
H134 H 0.7582 0.3121 1.7738 0.094 Uiso 1 1 calc R . .
C135 C 0.7399(4) 0.3328(4) 1.7017(3) 0.063(3) Uani 1 1 d . . .
H135 H 0.7769 0.3552 1.7056 0.076 Uiso 1 1 calc R . .
C136 C 0.6967(4) 0.3250(4) 1.6556(3) 0.054(2) Uani 1 1 d . . .
H136 H 0.7048 0.3423 1.6283 0.064 Uiso 1 1 calc R . .
C137 C 0.5760(3) 0.3494(3) 1.5602(3) 0.042(2) Uani 1 1 d . . .
C138 C 0.5467(4) 0.3900(4) 1.5830(4) 0.065(3) Uani 1 1 d . . .
H138 H 0.5322 0.3810 1.6104 0.078 Uiso 1 1 calc R . .
C139 C 0.5395(6) 0.4428(4) 1.5650(5) 0.094(4) Uani 1 1 d . . .
H139 H 0.5193 0.4694 1.5797 0.112 Uiso 1 1 calc R . .
C140 C 0.5619(6) 0.4559(5) 1.5257(6) 0.102(5) Uani 1 1 d . . .
H140 H 0.5572 0.4918 1.5139 0.123 Uiso 1 1 calc R . .
C141 C 0.5921(5) 0.4169(5) 1.5023(5) 0.095(4) Uani 1 1 d . . .
H141 H 0.6077 0.4266 1.4756 0.114 Uiso 1 1 calc R . .
C142 C 0.5979(4) 0.3632(4) 1.5203(4) 0.063(3) Uani 1 1 d . . .
H142 H 0.6169 0.3365 1.5050 0.076 Uiso 1 1 calc R . .
C143 C 0.4144(3) 0.3082(3) 1.5143(3) 0.0303(17) Uani 1 1 d . . .
C144 C 0.4266(3) 0.3379(3) 1.4751(3) 0.0359(18) Uani 1 1 d . . .
H144 H 0.4521 0.3224 1.4564 0.043 Uiso 1 1 calc R . .
C145 C 0.4008(4) 0.3904(3) 1.4639(3) 0.0423(19) Uani 1 1 d . . .
H145 H 0.4096 0.4103 1.4383 0.051 Uiso 1 1 calc R . .
C146 C 0.3619(3) 0.4129(3) 1.4914(3) 0.045(2) Uani 1 1 d . . .
H146 H 0.3443 0.4480 1.4838 0.054 Uiso 1 1 calc R . .
C147 C 0.3490(3) 0.3839(3) 1.5297(3) 0.043(2) Uani 1 1 d . . .
H147 H 0.3233 0.3995 1.5481 0.051 Uiso 1 1 calc R . .
C148 C 0.3746(3) 0.3311(3) 1.5408(3) 0.0398(19) Uani 1 1 d . . .
H148 H 0.3648 0.3111 1.5661 0.048 Uiso 1 1 calc R . .
C149 C 0.3901(3) 0.1991(3) 1.5441(3) 0.0308(16) Uani 1 1 d . . .
C150 C 0.3846(3) 0.1886(3) 1.5920(3) 0.0317(17) Uani 1 1 d . . .
H150 H 0.4144 0.2049 1.6195 0.038 Uiso 1 1 calc R . .
C151 C 0.3355(3) 0.1545(3) 1.5990(3) 0.0372(19) Uani 1 1 d . . .
H151 H 0.3330 0.1475 1.6310 0.045 Uiso 1 1 calc R . .
C152 C 0.2903(3) 0.1309(3) 1.5585(3) 0.0356(18) Uani 1 1 d . . .
H152 H 0.2567 0.1086 1.5632 0.043 Uiso 1 1 calc R . .
C153 C 0.2946(3) 0.1402(3) 1.5110(3) 0.0379(19) Uani 1 1 d . . .
H153 H 0.2645 0.1236 1.4839 0.045 Uiso 1 1 calc R . .
C154 C 0.3438(3) 0.1743(3) 1.5040(3) 0.0342(18) Uani 1 1 d . . .
H154 H 0.3460 0.1808 1.4718 0.041 Uiso 1 1 calc R . .
N200 N 0.8011(3) 0.2688(2) 1.0118(2) 0.0306(14) Uani 1 1 d . . .
N201 N 0.5209(3) 0.2414(2) 1.4230(2) 0.0340(14) Uani 1 1 d . . .
C200 C 0.7803(3) 0.2682(3) 1.0452(3) 0.0301(16) Uani 1 1 d . . .
C201 C 0.7543(3) 0.2639(3) 1.0870(3) 0.0321(17) Uani 1 1 d . . .
C202 C 0.7285(3) 0.3118(3) 1.1038(3) 0.0402(19) Uani 1 1 d . . .
H202 H 0.7305 0.3456 1.0888 0.048 Uiso 1 1 calc R . .
C203 C 0.7542(3) 0.2147(3) 1.1115(3) 0.0324(17) Uani 1 1 d . . .
H203 H 0.7730 0.1837 1.1017 0.039 Uiso 1 1 calc R . .
C204 C 0.7005(4) 0.3074(3) 1.1426(3) 0.043(2) Uani 1 1 d . . .
H204 H 0.6830 0.3384 1.1537 0.052 Uiso 1 1 calc R . .
C205 C 0.7268(3) 0.2112(3) 1.1500(2) 0.0309(17) Uani 1 1 d . . .
H205 H 0.7275 0.1778 1.1663 0.037 Uiso 1 1 calc R . .
C206 C 0.6983(3) 0.2562(3) 1.1652(3) 0.0320(17) Uani 1 1 d . . .
C207 C 0.6660(3) 0.2492(3) 1.2049(3) 0.0352(18) Uani 1 1 d . . .
H207 H 0.6710 0.2150 1.2203 0.042 Uiso 1 1 calc R . .
C208 C 0.6308(3) 0.2859(3) 1.2211(3) 0.0376(19) Uani 1 1 d . . .
H208 H 0.6257 0.3204 1.2062 0.045 Uiso 1 1 calc R . .
C209 C 0.5991(3) 0.2765(3) 1.2606(2) 0.0324(17) Uani 1 1 d . . .
C210 C 0.5809(3) 0.3217(3) 1.2845(3) 0.0356(18) Uani 1 1 d . . .
H210 H 0.5854 0.3570 1.2731 0.043 Uiso 1 1 calc R . .
C211 C 0.5901(4) 0.2238(3) 1.2774(3) 0.0419(19) Uani 1 1 d . . .
H211 H 0.6006 0.1935 1.2610 0.050 Uiso 1 1 calc R . .
C212 C 0.5564(3) 0.3145(3) 1.3248(3) 0.0352(18) Uani 1 1 d . . .
H212 H 0.5443 0.3446 1.3407 0.042 Uiso 1 1 calc R . .
C213 C 0.5663(4) 0.2158(3) 1.3174(3) 0.042(2) Uani 1 1 d . . .
H213 H 0.5611 0.1805 1.3284 0.050 Uiso 1 1 calc R . .
C214 C 0.5501(3) 0.2616(3) 1.3414(3) 0.0324(17) Uani 1 1 d . . .
C215 C 0.5315(3) 0.2525(3) 1.3863(3) 0.0334(17) Uani 1 1 d . . .
N300 N 0.9550(3) 0.2676(2) 1.0781(2) 0.0302(13) Uani 1 1 d . . .
N301 N 0.6766(3) 0.2363(2) 1.4914(2) 0.0350(15) Uani 1 1 d . . .
C300 C 0.9435(3) 0.2567(3) 1.1147(2) 0.0252(15) Uani 1 1 d . . .
C301 C 0.9241(3) 0.2471(3) 1.1591(2) 0.0261(15) Uani 1 1 d . . .
C302 C 0.8951(3) 0.2911(3) 1.1776(3) 0.0356(18) Uani 1 1 d . . .
H302 H 0.8902 0.3252 1.1619 0.043 Uiso 1 1 calc R . .
C303 C 0.9296(3) 0.1957(3) 1.1812(2) 0.0303(16) Uani 1 1 d . . .
H303 H 0.9481 0.1665 1.1685 0.036 Uiso 1 1 calc R . .
C304 C 0.8740(3) 0.2830(3) 1.2191(3) 0.0353(18) Uani 1 1 d . . .
H304 H 0.8563 0.3124 1.2324 0.042 Uiso 1 1 calc R . .
C305 C 0.9070(3) 0.1884(3) 1.2225(2) 0.0295(16) Uani 1 1 d . . .
H305 H 0.9109 0.1541 1.2375 0.035 Uiso 1 1 calc R . .
C306 C 0.8786(3) 0.2311(3) 1.2421(2) 0.0254(15) Uani 1 1 d . . .
C307 C 0.8526(3) 0.2224(3) 1.2840(2) 0.0297(16) Uani 1 1 d . . .
H307 H 0.8619 0.1890 1.3007 0.036 Uiso 1 1 calc R . .
C308 C 0.8161(3) 0.2587(3) 1.3006(2) 0.0297(16) Uani 1 1 d . . .
H308 H 0.8084 0.2923 1.2841 0.036 Uiso 1 1 calc R . .
C309 C 0.7871(3) 0.2515(3) 1.3417(2) 0.0271(16) Uani 1 1 d . . .
C310 C 0.7480(3) 0.2945(3) 1.3517(3) 0.0307(16) Uani 1 1 d . . .
H310 H 0.7408 0.3257 1.3317 0.037 Uiso 1 1 calc R . .
C311 C 0.7969(3) 0.2051(3) 1.3719(3) 0.0342(17) Uani 1 1 d . . .
H311 H 0.8235 0.1767 1.3665 0.041 Uiso 1 1 calc R . .
C312 C 0.7199(3) 0.2912(3) 1.3905(2) 0.0300(16) Uani 1 1 d . . .
H312 H 0.6949 0.3202 1.3971 0.036 Uiso 1 1 calc R . .
C313 C 0.7675(3) 0.2009(3) 1.4100(2) 0.0301(16) Uani 1 1 d . . .
H313 H 0.7731 0.1692 1.4293 0.036 Uiso 1 1 calc R . .
C314 C 0.7297(3) 0.2440(3) 1.4194(2) 0.0269(16) Uani 1 1 d . . .
C315 C 0.7005(3) 0.2397(3) 1.4601(3) 0.0308(16) Uani 1 1 d . . .
P100 P 0.80972(10) 0.04358(9) 0.14719(8) 0.0421(5) Uani 1 1 d . . .
F100 F 0.74006(18) 0.01427(18) 0.14252(17) 0.0492(12) Uani 1 1 d . . .
F101 F 0.7925(2) 0.0877(2) 0.18373(19) 0.0672(14) Uani 1 1 d . . .
F102 F 0.7751(2) 0.08233(19) 0.10074(18) 0.0602(13) Uani 1 1 d . . .
F103 F 0.8793(2) 0.07299(19) 0.15248(18) 0.0602(14) Uani 1 1 d . . .
F104 F 0.8251(2) -0.00009(19) 0.11017(17) 0.0545(12) Uani 1 1 d . . .
F105 F 0.8424(2) 0.00518(19) 0.19376(16) 0.0549(13) Uani 1 1 d . . .
P200 P 0.65197(12) 0.46210(11) 0.37508(10) 0.0567(7) Uani 1 1 d . . .
F200 F 0.5911(4) 0.4424(3) 0.3316(3) 0.081(2) Uani 0.75 1 d P . .
F201 F 0.6170(6) 0.4965(3) 0.4053(5) 0.118(5) Uani 0.75 1 d P . .
F202 F 0.6442(6) 0.5112(3) 0.3392(4) 0.121(4) Uani 0.75 1 d P . .
F203 F 0.7134(5) 0.4811(6) 0.4130(5) 0.189(8) Uani 0.75 1 d P . .
F204 F 0.6909(5) 0.4226(3) 0.3478(4) 0.093(3) Uani 0.75 1 d P . .
F205 F 0.6538(6) 0.4103(3) 0.4092(3) 0.130(4) Uani 0.75 1 d P . .
F206 F 0.5903(9) 0.4504(15) 0.3808(10) 0.44(2) Uani 0.75 1 d P . .
F207 F 0.7020(17) 0.479(2) 0.3561(17) 0.54(3) Uani 0.75 1 d P . .
P300 P 0.80633(11) 0.44308(9) 0.22913(9) 0.0485(6) Uani 1 1 d . . .
F300 F 0.7420(3) 0.4587(3) 0.1867(2) 0.0898(19) Uani 1 1 d . . .
F301 F 0.7845(3) 0.4832(2) 0.2661(2) 0.0864(19) Uani 1 1 d . . .
F302 F 0.8461(2) 0.4915(2) 0.2118(2) 0.0720(15) Uani 1 1 d . . .
F303 F 0.8712(2) 0.4263(3) 0.27188(18) 0.0819(18) Uani 1 1 d . . .
F304 F 0.8283(2) 0.40234(19) 0.19201(17) 0.0630(14) Uani 1 1 d . . .
F305 F 0.7672(3) 0.3940(2) 0.24634(19) 0.0719(15) Uani 1 1 d . . .
P400 P 0.52934(13) 0.79878(13) 0.25055(9) 0.0734(9) Uani 1 1 d . . .
F400 F 0.4769(4) 0.7544(4) 0.2256(3) 0.164(4) Uani 1 1 d . . .
F401 F 0.5044(3) 0.7972(4) 0.2990(2) 0.169(5) Uani 1 1 d . . .
F402 F 0.4732(3) 0.8430(3) 0.2269(2) 0.111(3) Uani 1 1 d . . .
F403 F 0.5772(3) 0.8471(3) 0.27442(19) 0.0890(19) Uani 1 1 d . . .
F404 F 0.5528(2) 0.8023(2) 0.20154(19) 0.0708(15) Uani 1 1 d . . .
F405 F 0.5839(4) 0.7576(3) 0.2738(3) 0.156(4) Uani 1 1 d . . .
C500 C 0.1171(6) 0.0198(6) 0.2213(6) 0.131(5) Uani 1 1 d . . .
H50A H 0.1576 0.0414 0.2308 0.158 Uiso 1 1 calc R . .
H50B H 0.1101 0.0028 0.2507 0.158 Uiso 1 1 calc R . .
Cl50 Cl 0.0440(2) 0.0616(2) 0.18677(17) 0.1692(19) Uani 1 1 d . . .
Cl51 Cl 0.1183(4) -0.0287(3) 0.1758(5) 0.430(8) Uani 1 1 d . . .
C600 C 0.4893(4) 0.0869(4) 0.2299(3) 0.054(2) Uani 1 1 d . . .
H60A H 0.4667 0.1177 0.2398 0.064 Uiso 1 1 calc R . .
H60B H 0.4580 0.0567 0.2209 0.064 Uiso 1 1 calc R . .
Cl60 Cl 0.51565(11) 0.10612(9) 0.17705(8) 0.0540(6) Uani 1 1 d . . .
Cl61 Cl 0.55440(10) 0.06760(9) 0.27896(8) 0.0548(6) Uani 1 1 d . . .
C700 C 0.7317(5) 0.0377(4) 0.2660(3) 0.073(3) Uani 1 1 d . . .
H70A H 0.6995 0.0348 0.2334 0.088 Uiso 1 1 calc R . .
H70B H 0.7753 0.0306 0.2621 0.088 Uiso 1 1 calc R . .
Cl70 Cl 0.72986(12) 0.10474(11) 0.28877(12) 0.0896(9) Uani 1 1 d . . .
Cl71 Cl 0.71418(14) -0.01195(12) 0.30502(10) 0.0828(8) Uani 1 1 d . . .
C800 C 0.9448(5) 0.0105(5) 0.2986(5) 0.100(4) Uani 1 1 d . . .
Cl80 Cl 0.91904(14) 0.06843(14) 0.32624(13) 0.1023(10) Uani 1 1 d . . .
Cl81 Cl 0.8844(2) -0.0447(3) 0.3032(3) 0.0547(15) Uani 0.50 1 d P . .
Cl82 Cl 0.9096(12) -0.0495(8) 0.2967(7) 0.388(17) Uani 0.50 1 d P . .
C900 C 0.0604(10) -0.0815(16) 0.2053(8) 0.300(19) Uani 1 1 d . . .
Cl90 Cl -0.0160(3) -0.1004(5) 0.1573(3) 0.171(5) Uani 0.50 1 d P . .
Cl91 Cl 0.0147(4) -0.1120(5) 0.2690(3) 0.188(6) Uani 0.50 1 d P . .
Cl92 Cl 0.0188(4) -0.1145(6) 0.2260(4) 0.192(6) Uani 0.50 1 d P . .
Cl93 Cl 0.0374(3) -0.1139(4) 0.3307(4) 0.147(3) Uani 0.50 1 d P . .
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 N200 1.982(6) . ?
Cu1 N1 2.040(5) . ?
Cu1 P2 2.231(2) . ?
Cu1 P1 2.3725(19) . ?
Cu1 Cu2 2.6826(12) . ?
Cu2 N300 1.976(6) . ?
Cu2 N2 2.065(5) . ?
Cu2 P3 2.2333(19) . ?
Cu2 P1 2.4615(19) . ?
Cu3 N301 1.975(6) . ?
Cu3 N3 2.062(6) . ?
Cu3 P12 2.217(2) . ?
Cu3 P11 2.368(2) . ?
Cu3 Cu4 2.7228(13) . ?
Cu4 N201 1.969(6) . ?
Cu4 N4 2.067(6) . ?
Cu4 P13 2.2325(19) . ?
Cu4 P11 2.462(2) . ?
P1 C1 1.803(7) . ?
P1 C8 1.815(6) . ?
P1 C19 1.816(7) . ?
P2 C31 1.800(8) . ?
P2 C37 1.795(8) . ?
P2 C30 1.839(6) . ?
P3 C43 1.809(8) . ?
P3 C30 1.822(7) . ?
P3 C49 1.830(6) . ?
P11 C101 1.805(7) . ?
P11 C108 1.808(6) . ?
P11 C119 1.823(7) . ?
P12 C131 1.804(7) . ?
P12 C137 1.802(8) . ?
P12 C130 1.836(7) . ?
P13 C149 1.806(7) . ?
P13 C143 1.814(7) . ?
P13 C130 1.842(7) . ?
N1 C18 1.341(8) . ?
N1 C14 1.344(8) . ?
N2 C13 1.319(8) . ?
N2 C9 1.364(8) . ?
N3 C118 1.326(8) . ?
N3 C114 1.342(9) . ?
N4 C109 1.356(8) . ?
N4 C113 1.361(8) . ?
C1 C2 1.376(9) . ?
C1 C14 1.458(9) . ?
C2 C7 1.481(9) . ?
C2 C3 1.497(9) . ?
C3 C4 1.521(9) . ?
C4 C5 1.523(10) . ?
C5 C6 1.531(9) . ?
C6 C7 1.494(8) . ?
C7 C8 1.361(9) . ?
C8 C9 1.448(9) . ?
C9 C10 1.384(9) . ?
C10 C11 1.359(9) . ?
C11 C12 1.415(9) . ?
C12 C13 1.371(9) . ?
C14 C15 1.381(9) . ?
C15 C16 1.380(10) . ?
C16 C17 1.381(11) . ?
C17 C18 1.372(10) . ?
C19 C20 1.374(9) . ?
C19 C24 1.400(9) . ?
C20 C21 1.375(9) . ?
C21 C22 1.403(10) . ?
C22 C23 1.373(10) . ?
C23 C24 1.381(9) . ?
C31 C32 1.357(11) . ?
C31 C36 1.376(11) . ?
C32 C33 1.382(12) . ?
C33 C34 1.367(15) . ?
C34 C35 1.356(15) . ?
C35 C36 1.375(12) . ?
C37 C42 1.371(10) . ?
C37 C38 1.416(11) . ?
C38 C39 1.381(13) . ?
C39 C40 1.424(15) . ?
C40 C41 1.366(13) . ?
C41 C42 1.380(11) . ?
C43 C44 1.386(10) . ?
C43 C48 1.413(10) . ?
C44 C45 1.384(11) . ?
C45 C46 1.379(12) . ?
C46 C47 1.368(12) . ?
C47 C48 1.383(11) . ?
C49 C50 1.381(9) . ?
C49 C54 1.391(9) . ?
C50 C51 1.388(9) . ?
C51 C52 1.401(10) . ?
C52 C53 1.358(10) . ?
C53 C54 1.378(9) . ?
C101 C102 1.354(9) . ?
C101 C114 1.467(9) . ?
C102 C107 1.471(9) . ?
C102 C103 1.512(9) . ?
C103 C104 1.497(10) . ?
C104 C105 1.449(11) . ?
C105 C106 1.511(10) . ?
C106 C107 1.508(9) . ?
C107 C108 1.366(9) . ?
C108 C109 1.460(9) . ?
C109 C110 1.362(9) . ?
C110 C111 1.396(10) . ?
C111 C112 1.369(10) . ?
C112 C113 1.362(10) . ?
C114 C115 1.375(10) . ?
C115 C116 1.387(10) . ?
C116 C117 1.365(11) . ?
C117 C118 1.359(10) . ?
C119 C124 1.385(9) . ?
C119 C120 1.398(10) . ?
C120 C121 1.367(9) . ?
C121 C122 1.381(11) . ?
C122 C123 1.382(11) . ?
C123 C124 1.388(9) . ?
C131 C132 1.360(10) . ?
C131 C136 1.371(10) . ?
C132 C133 1.363(11) . ?
C133 C134 1.375(13) . ?
C134 C135 1.366(13) . ?
C135 C136 1.361(11) . ?
C137 C142 1.369(11) . ?
C137 C138 1.411(11) . ?
C138 C139 1.373(13) . ?
C139 C140 1.356(16) . ?
C140 C141 1.404(17) . ?
C141 C142 1.392(12) . ?
C143 C148 1.387(9) . ?
C143 C144 1.398(9) . ?
C144 C145 1.388(10) . ?
C145 C146 1.387(10) . ?
C146 C147 1.375(10) . ?
C147 C148 1.393(10) . ?
C149 C154 1.394(9) . ?
C149 C150 1.407(9) . ?
C150 C151 1.379(9) . ?
C151 C152 1.379(10) . ?
C152 C153 1.377(10) . ?
C153 C154 1.383(9) . ?
N200 C200 1.144(8) . ?
N201 C215 1.148(8) . ?
C200 C201 1.431(9) . ?
C201 C203 1.379(9) . ?
C201 C202 1.421(10) . ?
C202 C204 1.382(9) . ?
C203 C205 1.363(9) . ?
C204 C206 1.406(10) . ?
C205 C206 1.373(9) . ?
C206 C207 1.468(9) . ?
C207 C208 1.321(10) . ?
C208 C209 1.464(9) . ?
C209 C210 1.396(10) . ?
C209 C211 1.398(10) . ?
C210 C212 1.383(9) . ?
C211 C213 1.367(9) . ?
C212 C214 1.388(10) . ?
C213 C214 1.392(10) . ?
C214 C215 1.438(9) . ?
N300 C300 1.150(8) . ?
N301 C315 1.132(8) . ?
C300 C301 1.436(9) . ?
C301 C303 1.387(9) . ?
C301 C302 1.403(9) . ?
C302 C304 1.376(9) . ?
C303 C305 1.381(9) . ?
C304 C306 1.408(9) . ?
C305 C306 1.387(9) . ?
C306 C307 1.448(9) . ?
C307 C308 1.338(9) . ?
C308 C309 1.461(8) . ?
C309 C311 1.390(9) . ?
C309 C310 1.407(9) . ?
C310 C312 1.380(9) . ?
C311 C313 1.383(9) . ?
C312 C314 1.388(9) . ?
C313 C314 1.386(9) . ?
C314 C315 1.445(9) . ?
P100 F104 1.583(5) . ?
P100 F103 1.595(4) . ?
P100 F105 1.591(5) . ?
P100 F101 1.596(5) . ?
P100 F102 1.602(5) . ?
P100 F100 1.599(4) . ?
P200 F207 1.37(4) . ?
P200 F203 1.489(9) . ?
P200 F200 1.566(7) . ?
P200 F202 1.540(8) . ?
P200 F201 1.522(9) . ?
P200 F205 1.576(8) . ?
P200 F204 1.593(8) . ?
P200 F206 1.381(17) . ?
F200 F206 1.40(3) . ?
F201 F206 1.35(4) . ?
F202 F207 1.41(4) . ?
F203 F207 1.54(5) . ?
F204 F207 1.39(5) . ?
F205 F206 1.66(2) . ?
P300 F300 1.569(6) . ?
P300 F301 1.585(5) . ?
P300 F303 1.587(5) . ?
P300 F304 1.598(5) . ?
P300 F302 1.599(5) . ?
P300 F305 1.603(5) . ?
P400 F405 1.521(7) . ?
P400 F400 1.556(7) . ?
P400 F403 1.567(6) . ?
P400 F404 1.589(6) . ?
P400 F401 1.591(7) . ?
P400 F402 1.593(7) . ?
C500 Cl51 1.744(14) . ?
C500 Cl50 1.864(13) . ?
Cl51 C900 2.10(4) . ?
C600 Cl61 1.701(8) . ?
C600 Cl60 1.787(8) . ?
C700 Cl71 1.738(10) . ?
C700 Cl70 1.757(10) . ?
C800 Cl82 1.63(2) . ?
C800 Cl80 1.767(13) . ?
C800 Cl81 1.878(14) . ?
Cl81 Cl82 0.62(3) . ?
C900 Cl92 1.43(3) . ?
C900 Cl90 1.83(2) . ?
Cl90 Cl92 1.883(13) . ?
Cl91 Cl92 1.235(13) . ?
Cl91 Cl93 1.659(12) . ?
