#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117452.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_7117452
loop_
_publ_author_name
'Shen, W.'
'El Sayed Moussa, M.'
'Yao, Y.'
'Lescop, C.'
_publ_section_title
;
 Supramolecular metallacycles with a 'pseudo double-paracyclophane'
 structure based on flexible π-conjugated linkers.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11560
_journal_page_last               11563
_journal_paper_doi               10.1039/c5cc03778f
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C176 H148 B4 Cl0 Cu4 F16 N12 P4'
_chemical_formula_sum            'C176 H148 B4 Cl0 Cu4 F16 N12 P4'
_chemical_formula_weight         3156.34
_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
_audit_update_record
;
2012-08-31 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                102.262(3)
_cell_angle_beta                 104.435(3)
_cell_angle_gamma                102.171(3)
_cell_formula_units_Z            1
_cell_length_a                   15.582(3)
_cell_length_b                   17.047(2)
_cell_length_c                   22.619(2)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      1.27
_cell_volume                     5460.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       none
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40112
_diffrn_reflns_theta_full        26.60
_diffrn_reflns_theta_max         26.60
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.00122(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         21964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0723
_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)+(0.0947P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                13244
_reflns_number_total             21964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc03778f2.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117452
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
Cu1 Cu 0.22921(3) 0.33235(3) 0.31049(2) 0.02333(13) Uani 1 1 d .
Cu2 Cu 0.09421(3) 0.36110(3) 0.35256(2) 0.02426(13) Uani 1 1 d .
P1 P 0.24542(6) 0.41107(6) 0.41487(4) 0.0208(2) Uani 1 1 d .
P2 P 0.19107(7) 0.19585(7) 0.30565(5) 0.0251(2) Uani 1 1 d .
N1 N 0.3678(2) 0.3842(2) 0.33462(15) 0.0248(7) Uani 1 1 d .
N2 N 0.0657(2) 0.3779(2) 0.43751(14) 0.0237(7) Uani 1 1 d .
N3 N -0.0068(2) 0.2664(2) 0.28384(15) 0.0276(8) Uani 1 1 d .
N4 N 0.3832(2) 0.1989(2) 0.35825(16) 0.0291(8) Uani 1 1 d .
N100 N 0.1719(2) 0.3597(2) 0.23173(15) 0.0295(8) Uani 1 1 d .
N200 N 0.0675(2) 0.4607(2) 0.32085(15) 0.0273(7) Uani 1 1 d .
C1 C 0.3599(2) 0.3946(3) 0.43904(17) 0.0241(8) Uani 1 1 d .
C2 C 0.3736(3) 0.3717(2) 0.49386(17) 0.0246(8) Uani 1 1 d .
C3 C 0.4566(3) 0.3449(3) 0.52448(19) 0.0303(9) Uani 1 1 d .
H3A H 0.5074 0.3943 0.5487 0.036 Uiso 1 1 calc R
H3B H 0.4756 0.3134 0.4914 0.036 Uiso 1 1 calc R
C4 C 0.4371(3) 0.2918(3) 0.5681(2) 0.0344(10) Uani 1 1 d .
H4A H 0.3941 0.2381 0.5431 0.041 Uiso 1 1 calc R
H4B H 0.4938 0.2822 0.5907 0.041 Uiso 1 1 calc R
C5 C 0.3966(3) 0.3355(3) 0.6153(2) 0.0384(11) Uani 1 1 d .
H5A H 0.4385 0.3904 0.6386 0.046 Uiso 1 1 calc R
H5B H 0.3902 0.3038 0.6456 0.046 Uiso 1 1 calc R
C6 C 0.3014(3) 0.3449(3) 0.58201(19) 0.0304(9) Uani 1 1 d .
H6A H 0.2551 0.2920 0.5721 0.037 Uiso 1 1 calc R
H6B H 0.2862 0.3862 0.6113 0.037 Uiso 1 1 calc R
C7 C 0.2969(3) 0.3705(2) 0.52162(17) 0.0242(8) Uani 1 1 d .
C8 C 0.2240(3) 0.3895(3) 0.48574(17) 0.0259(9) Uani 1 1 d .
C9 C 0.1330(3) 0.3900(2) 0.49299(18) 0.0236(8) Uani 1 1 d .
C10 C 0.1145(3) 0.4051(3) 0.5504(2) 0.0333(10) Uani 1 1 d .
H10 H 0.1607 0.4143 0.5882 0.040 Uiso 1 1 calc R
C11 C 0.0240(3) 0.4063(3) 0.5505(2) 0.0378(11) Uani 1 1 d .
H11 H 0.0099 0.4155 0.5886 0.045 Uiso 1 1 calc R
C12 C -0.0432(3) 0.3937(3) 0.4939(2) 0.0354(10) Uani 1 1 d .
H12 H -0.1032 0.3936 0.4928 0.042 Uiso 1 1 calc R
C13 C -0.0186(3) 0.3815(3) 0.4393(2) 0.0293(9) Uani 1 1 d .
H13 H -0.0631 0.3752 0.4013 0.035 Uiso 1 1 calc R
C14 C 0.4163(2) 0.4006(2) 0.39650(17) 0.0211(8) Uani 1 1 d .
C15 C 0.5126(3) 0.4237(2) 0.41661(19) 0.0264(9) Uani 1 1 d .
H15 H 0.5452 0.4351 0.4594 0.032 Uiso 1 1 calc R
C16 C 0.5591(3) 0.4294(3) 0.37246(19) 0.0297(9) Uani 1 1 d .
H16 H 0.6232 0.4449 0.3852 0.036 Uiso 1 1 calc R
C17 C 0.5096(3) 0.4120(3) 0.3091(2) 0.0311(9) Uani 1 1 d .
H17 H 0.5394 0.4153 0.2785 0.037 Uiso 1 1 calc R
C18 C 0.4139(3) 0.3893(3) 0.29250(19) 0.0296(9) Uani 1 1 d .
H18 H 0.3803 0.3770 0.2499 0.036 Uiso 1 1 calc R
C19 C 0.2702(2) 0.5251(3) 0.42979(18) 0.0248(8) Uani 1 1 d .
C20 C 0.2870(3) 0.5595(3) 0.38232(19) 0.0293(9) Uani 1 1 d .
H20 H 0.2849 0.5252 0.3437 0.035 Uiso 1 1 calc R
C21 C 0.3071(3) 0.6458(3) 0.3925(2) 0.0397(11) Uani 1 1 d .
H21 H 0.3199 0.6693 0.3610 0.048 Uiso 1 1 calc R
C22 C 0.3081(3) 0.6963(3) 0.4493(2) 0.0415(11) Uani 1 1 d .
H22 H 0.3205 0.7538 0.4556 0.050 Uiso 1 1 calc R
C23 C 0.2910(3) 0.6623(3) 0.4964(2) 0.0372(11) Uani 1 1 d .
H23 H 0.2931 0.6969 0.5349 0.045 Uiso 1 1 calc R
C24 C 0.2705(3) 0.5760(3) 0.4867(2) 0.0307(9) Uani 1 1 d .
H24 H 0.2572 0.5527 0.5181 0.037 Uiso 1 1 calc R
C31 C 0.0764(3) 0.1679(3) 0.31322(19) 0.0284(9) Uani 1 1 d .
C32 C 0.0791(3) 0.1438(3) 0.3666(2) 0.0303(9) Uani 1 1 d .
C33 C 0.0000(3) 0.1304(3) 0.3932(2) 0.0352(10) Uani 1 1 d .
H33A H -0.0568 0.1035 0.3585 0.042 Uiso 1 1 calc R
H33B H -0.0043 0.1843 0.4150 0.042 Uiso 1 1 calc R
C34 C 0.0096(3) 0.0775(3) 0.4390(2) 0.0460(12) Uani 1 1 d .
H34A H 0.0020 0.0203 0.4160 0.055 Uiso 1 1 calc R
H34B H -0.0381 0.0775 0.4596 0.055 Uiso 1 1 calc R
C35 C 0.1051(3) 0.1127(4) 0.4894(3) 0.0517(14) Uani 1 1 d .
H35A H 0.1085 0.0825 0.5214 0.062 Uiso 1 1 calc R
H35B H 0.1142 0.1710 0.5102 0.062 Uiso 1 1 calc R
C36 C 0.1813(3) 0.1046(3) 0.4587(2) 0.0389(11) Uani 1 1 d .
H36A H 0.2407 0.1358 0.4898 0.047 Uiso 1 1 calc R
H36B H 0.1808 0.0463 0.4470 0.047 Uiso 1 1 calc R
C37 C 0.1707(3) 0.1363(3) 0.40006(19) 0.0313(9) Uani 1 1 d .
C38 C 0.2365(3) 0.1581(3) 0.37294(18) 0.0267(9) Uani 1 1 d .
C39 C 0.3329(3) 0.1543(3) 0.38729(18) 0.0262(9) Uani 1 1 d .
C40 C 0.3715(3) 0.1094(3) 0.4253(2) 0.0377(11) Uani 1 1 d .
H40 H 0.3358 0.0786 0.4444 0.045 Uiso 1 1 calc R
C41 C 0.4631(3) 0.1098(3) 0.4353(2) 0.0386(11) Uani 1 1 d .
H41 H 0.4893 0.0796 0.4610 0.046 Uiso 1 1 calc R
C42 C 0.5140(3) 0.1558(3) 0.4067(2) 0.0359(10) Uani 1 1 d .
H42 H 0.5760 0.1586 0.4130 0.043 Uiso 1 1 calc R
C43 C 0.4703(3) 0.1983(3) 0.3676(2) 0.0341(10) Uani 1 1 d .
H43 H 0.5044 0.2279 0.3469 0.041 Uiso 1 1 calc R
C44 C -0.0039(3) 0.1854(3) 0.27195(19) 0.0314(9) Uani 1 1 d .
C45 C -0.0729(3) 0.1223(3) 0.2249(2) 0.0408(11) Uani 1 1 d .
H45 H -0.0691 0.0676 0.2174 0.049 Uiso 1 1 calc R
C46 C -0.1474(3) 0.1405(3) 0.1891(2) 0.0460(12) Uani 1 1 d .
H46 H -0.1942 0.0985 0.1572 0.055 Uiso 1 1 calc R
C47 C -0.1514(3) 0.2223(3) 0.2014(2) 0.0368(11) Uani 1 1 d .
H47 H -0.2015 0.2361 0.1782 0.044 Uiso 1 1 calc R
C48 C -0.0800(3) 0.2833(3) 0.24839(19) 0.0302(9) Uani 1 1 d .
H48 H -0.0827 0.3384 0.2559 0.036 Uiso 1 1 calc R
C49 C 0.1938(3) 0.1199(3) 0.23645(19) 0.0306(9) Uani 1 1 d .
C50 C 0.1619(3) 0.0343(3) 0.2283(2) 0.0425(11) Uani 1 1 d .
H50 H 0.1350 0.0154 0.2569 0.051 Uiso 1 1 calc R
C51 C 0.1701(4) -0.0222(3) 0.1781(3) 0.0542(14) Uani 1 1 d .
H51 H 0.1487 -0.0793 0.1727 0.065 Uiso 1 1 calc R
C52 C 0.2104(3) 0.0061(3) 0.1355(2) 0.0476(13) Uani 1 1 d .
H52 H 0.2159 -0.0321 0.1015 0.057 Uiso 1 1 calc R
C53 C 0.2424(3) 0.0907(3) 0.1434(2) 0.0406(11) Uani 1 1 d .
H53 H 0.2688 0.1094 0.1145 0.049 Uiso 1 1 calc R
C54 C 0.2352(3) 0.1479(3) 0.19429(19) 0.0322(10) Uani 1 1 d .
H54 H 0.2581 0.2050 0.2002 0.039 Uiso 1 1 calc R
C100 C 0.1248(3) 0.3797(3) 0.19460(19) 0.0301(9) Uani 1 1 d .
C101 C 0.0624(3) 0.4059(3) 0.14869(19) 0.0338(10) Uani 1 1 d .
C102 C 0.0920(4) 0.4843(4) 0.1398(2) 0.0445(12) Uani 1 1 d .
H102 H 0.1519 0.5182 0.1605 0.053 Uiso 1 1 calc R
C103 C -0.0267(3) 0.3541(3) 0.1158(2) 0.0416(11) Uani 1 1 d .
H103 H -0.0456 0.3014 0.1214 0.050 Uiso 1 1 calc R
C104 C -0.0859(4) 0.3824(4) 0.0751(2) 0.0510(14) Uani 1 1 d .
H104 H -0.1447 0.3472 0.0525 0.061 Uiso 1 1 calc R
C105 C 0.0272(4) 0.5104(4) 0.0980(2) 0.0513(14) Uani 1 1 d .
H105 H 0.0446 0.5626 0.0913 0.062 Uiso 1 1 calc R
C106 C -0.0627(4) 0.4588(4) 0.0664(2) 0.0554(16) Uani 1 1 d .
C107 C -0.1370(4) 0.4871(4) 0.0250(2) 0.0540(14) Uani 1 1 d .
H107 H -0.1950 0.4494 0.0047 0.065 Uiso 1 1 calc R
C108 C -0.1232(4) 0.5590(4) 0.0171(2) 0.0548(14) Uani 1 1 d .
H108 H -0.0651 0.5967 0.0372 0.066 Uiso 1 1 calc R
C109 C -0.1975(4) 0.5870(4) -0.0238(2) 0.0530(15) Uani 1 1 d .
C110 C -0.2922(4) 0.5483(4) -0.0435(2) 0.0580(15) Uani 1 1 d .
H110 H -0.3139 0.4996 -0.0331 0.070 Uiso 1 1 calc R
C111 C -0.1691(4) 0.6573(4) -0.0404(2) 0.0532(15) Uani 1 1 d .
H111 H -0.1062 0.6835 -0.0280 0.064 Uiso 1 1 calc R
C112 C -0.3544(4) 0.5816(4) -0.0785(2) 0.0515(13) Uani 1 1 d .
H112 H -0.4172 0.5547 -0.0915 0.062 Uiso 1 1 calc R
C113 C -0.2294(3) 0.6920(4) -0.0750(2) 0.0486(13) Uani 1 1 d .
H113 H -0.2066 0.7406 -0.0852 0.058 Uiso 1 1 calc R
C114 C -0.3239(3) 0.6548(3) -0.09454(19) 0.0403(12) Uani 1 1 d .
C115 C -0.3845(3) 0.6941(3) -0.12802(19) 0.0334(10) Uani 1 1 d .
C116 C -0.4308(3) 0.7313(3) -0.1561(2) 0.0363(10) Uani 1 1 d .
C117 C -0.4838(3) 0.7812(3) -0.1874(2) 0.0376(10) Uani 1 1 d .
H11A H -0.5424 0.7447 -0.2165 0.045 Uiso 1 1 calc R
H11B H -0.4500 0.8076 -0.2120 0.045 Uiso 1 1 calc R
C118 C -0.5016(3) 0.8491(3) -0.1385(2) 0.0394(11) Uani 1 1 d .
H11C H -0.4433 0.8829 -0.1073 0.047 Uiso 1 1 calc R
H11D H -0.5290 0.8855 -0.1600 0.047 Uiso 1 1 calc R
C119 C -0.5654(3) 0.8113(3) -0.1045(2) 0.0448(12) Uani 1 1 d .
H11E H -0.6231 0.7768 -0.1360 0.054 Uiso 1 1 calc R
H11F H -0.5375 0.7752 -0.0829 0.054 Uiso 1 1 calc R
C120 C -0.5855(4) 0.8749(4) -0.0570(3) 0.0560(15) Uani 1 1 d .
H12A H -0.5281 0.9069 -0.0241 0.067 Uiso 1 1 calc R
H12B H -0.6094 0.9133 -0.0781 0.067 Uiso 1 1 calc R
C121 C -0.6527(4) 0.8387(4) -0.0266(3) 0.0554(14) Uani 1 1 d .
H12C H -0.6307 0.7977 -0.0078 0.067 Uiso 1 1 calc R
H12D H -0.7113 0.8096 -0.0593 0.067 Uiso 1 1 calc R
C122 C -0.6688(4) 0.9028(4) 0.0246(2) 0.0551(14) Uani 1 1 d .
H12E H -0.7115 0.8739 0.0428 0.066 Uiso 1 1 calc R
H12F H -0.6109 0.9302 0.0582 0.066 Uiso 1 1 calc R
C123 C -0.7062(4) 0.9674(4) 0.0008(2) 0.0492(13) Uani 1 1 d .
C124 C -0.2658(4) 0.9829(3) 0.0207(2) 0.0444(12) Uani 1 1 d .
C125 C -0.2332(3) 0.9205(3) 0.0466(2) 0.0395(11) Uani 1 1 d .
C126 C -0.1424(4) 0.9377(3) 0.0849(2) 0.0481(12) Uani 1 1 d .
H126 H -0.1016 0.9901 0.0933 0.058 Uiso 1 1 calc R
C127 C -0.2926(4) 0.8407(3) 0.0345(2) 0.0460(12) Uani 1 1 d .
H127 H -0.3533 0.8271 0.0086 0.055 Uiso 1 1 calc R
C128 C -0.1119(3) 0.8777(3) 0.1109(2) 0.0465(12) Uani 1 1 d .
H128 H -0.0507 0.8903 0.1355 0.056 Uiso 1 1 calc R
C129 C -0.2611(3) 0.7820(3) 0.0612(2) 0.0413(11) Uani 1 1 d .
H129 H -0.3013 0.7293 0.0523 0.050 Uiso 1 1 calc R
C130 C -0.1714(3) 0.7992(3) 0.1007(2) 0.0398(11) Uani 1 1 d .
C131 C -0.1435(3) 0.7364(3) 0.1297(2) 0.0397(11) Uani 1 1 d .
H131 H -0.1900 0.6889 0.1247 0.048 Uiso 1 1 calc R
C132 C -0.0582(3) 0.7394(3) 0.1627(2) 0.0377(10) Uani 1 1 d .
H132 H -0.0105 0.7844 0.1651 0.045 Uiso 1 1 calc R
C133 C -0.0333(3) 0.6780(3) 0.1956(2) 0.0336(10) Uani 1 1 d .
C134 C -0.0970(3) 0.6078(3) 0.1966(2) 0.0407(11) Uani 1 1 d .
H134 H -0.1589 0.5970 0.1738 0.049 Uiso 1 1 calc R
C135 C 0.0598(3) 0.6913(3) 0.2294(2) 0.0460(12) Uani 1 1 d .
H135 H 0.1039 0.7376 0.2294 0.055 Uiso 1 1 calc R
C136 C -0.0708(3) 0.5543(3) 0.2301(2) 0.0373(10) Uani 1 1 d .
H136 H -0.1149 0.5083 0.2304 0.045 Uiso 1 1 calc R
C137 C 0.0868(3) 0.6372(3) 0.2624(2) 0.0437(12) Uani 1 1 d .
H137 H 0.1488 0.6463 0.2840 0.052 Uiso 1 1 calc R
C138 C 0.0207(3) 0.5682(3) 0.26348(19) 0.0316(9) Uani 1 1 d .
C139 C 0.0485(3) 0.5089(3) 0.29681(18) 0.0303(9) Uani 1 1 d .
F1 F 0.2334(4) 0.6657(4) 0.1516(4) 0.203(4) Uani 1 1 d .
F2 F 0.2842(6) 0.7424(5) 0.0953(3) 0.221(4) Uani 1 1 d .
F3 F 0.1333(5) 0.7016(3) 0.0850(2) 0.142(2) Uani 1 1 d .
F4 F 0.2347(4) 0.7964(3) 0.1714(2) 0.1261(18) Uani 1 1 d .
F5 F 0.76599(18) 0.39362(18) 0.37282(12) 0.0438(7) Uani 1 1 d .
F6 F 0.85736(17) 0.44068(18) 0.31706(13) 0.0451(7) Uani 1 1 d .
F7 F 0.72447(17) 0.47764(17) 0.31185(12) 0.0408(6) Uani 1 1 d .
F8 F 0.7198(2) 0.34375(18) 0.26444(12) 0.0523(7) Uani 1 1 d .
B1 B 0.2232(6) 0.7239(6) 0.1240(4) 0.073(2) Uani 1 1 d .
B2 B 0.7664(3) 0.4142(3) 0.3163(2) 0.0310(11) 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'
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'
B B 0.0013 0.0007 '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
N100 Cu1 N1 106.91(14) .
N100 Cu1 P2 115.21(11) .
N1 Cu1 P2 113.16(10) .
N100 Cu1 P1 124.47(11) .
N1 Cu1 P1 84.57(9) .
P2 Cu1 P1 108.37(4) .
N100 Cu1 Cu2 89.11(10) .
N1 Cu1 Cu2 136.97(9) .
P2 Cu1 Cu2 93.91(3) .
P1 Cu1 Cu2 54.48(3) .
N3 Cu2 N2 110.63(13) .
N3 Cu2 N200 99.29(13) .
N2 Cu2 N200 104.39(13) .
N3 Cu2 P1 148.10(10) .
N2 Cu2 P1 84.66(9) .
N200 Cu2 P1 103.81(10) .
N3 Cu2 Cu1 95.76(9) .
N2 Cu2 Cu1 137.21(9) .
N200 Cu2 Cu1 103.76(9) .
P1 Cu2 Cu1 57.62(3) .
C8 P1 C1 90.45(17) .
C8 P1 C19 105.62(19) .
C1 P1 C19 103.54(17) .
C8 P1 Cu2 95.52(12) .
C1 P1 Cu2 148.88(13) .
C19 P1 Cu2 104.15(11) .
C8 P1 Cu1 136.90(14) .
C1 P1 Cu1 87.04(12) .
C19 P1 Cu1 116.79(13) .
Cu2 P1 Cu1 67.90(3) .
C31 P2 C38 90.76(18) .
C31 P2 C49 108.00(19) .
C38 P2 C49 104.97(19) .
C31 P2 Cu1 108.12(14) .
C38 P2 Cu1 121.88(14) .
C49 P2 Cu1 118.94(14) .
C18 N1 C14 118.6(3) .
C18 N1 Cu1 124.0(3) .
C14 N1 Cu1 116.4(2) .
C13 N2 C9 119.1(3) .
C13 N2 Cu2 119.9(3) .
C9 N2 Cu2 120.9(2) .
C48 N3 C44 117.8(4) .
C48 N3 Cu2 119.5(3) .
C44 N3 Cu2 122.7(3) .
C43 N4 C39 118.2(3) .
C100 N100 Cu1 163.3(3) .
C139 N200 Cu2 172.1(3) .
C2 C1 C14 131.1(3) .
C2 C1 P1 110.4(3) .
C14 C1 P1 118.3(3) .
C1 C2 C7 114.3(3) .
C1 C2 C3 125.0(4) .
C7 C2 C3 120.7(3) .
C2 C3 C4 112.6(3) .
C5 C4 C3 110.0(4) .
C4 C5 C6 111.7(3) .
C7 C6 C5 113.7(3) .
C8 C7 C2 113.6(3) .
C8 C7 C6 125.9(4) .
C2 C7 C6 120.4(3) .
C7 C8 C9 131.5(4) .
C7 C8 P1 111.2(3) .
C9 C8 P1 117.2(3) .
N2 C9 C10 120.6(3) .
N2 C9 C8 114.4(3) .
C10 C9 C8 124.9(3) .
C9 C10 C11 118.9(4) .
C12 C11 C10 119.6(4) .
C13 C12 C11 117.9(4) .
N2 C13 C12 123.8(4) .
N1 C14 C15 121.2(3) .
N1 C14 C1 114.5(3) .
C15 C14 C1 124.2(3) .
C16 C15 C14 119.4(4) .
C17 C16 C15 119.5(3) .
C16 C17 C18 118.0(4) .
N1 C18 C17 123.3(4) .
C20 C19 C24 120.2(4) .
C20 C19 P1 118.4(3) .
C24 C19 P1 121.4(3) .
C19 C20 C21 119.7(4) .
C22 C21 C20 119.9(4) .
C21 C22 C23 120.5(4) .
C22 C23 C24 120.0(4) .
C19 C24 C23 119.6(4) .
C32 C31 C44 126.1(4) .
C32 C31 P2 110.4(3) .
C44 C31 P2 122.6(3) .
C31 C32 C37 113.8(4) .
C31 C32 C33 124.4(4) .
C37 C32 C33 121.7(4) .
C32 C33 C34 112.9(4) .
C33 C34 C35 109.7(4) .
C34 C35 C36 110.7(4) .
C37 C36 C35 113.1(4) .
C38 C37 C32 114.1(4) .
C38 C37 C36 126.9(4) .
C32 C37 C36 119.0(4) .
C37 C38 C39 131.9(4) .
C37 C38 P2 110.3(3) .
C39 C38 P2 117.8(3) .
N4 C39 C40 120.8(4) .
N4 C39 C38 113.7(3) .
C40 C39 C38 125.4(4) .
C39 C40 C41 120.6(4) .
C42 C41 C40 118.4(4) .
C41 C42 C43 118.2(4) .
N4 C43 C42 123.7(4) .
N3 C44 C45 121.6(4) .
N3 C44 C31 116.8(4) .
C45 C44 C31 121.5(4) .
C46 C45 C44 119.9(4) .
C45 C46 C47 118.8(4) .
C46 C47 C48 119.1(4) .
N3 C48 C47 122.8(4) .
C54 C49 C50 119.7(4) .
C54 C49 P2 119.1(3) .
C50 C49 P2 120.9(3) .
C51 C50 C49 120.3(5) .
C50 C51 C52 119.9(5) .
C53 C52 C51 120.2(4) .
C52 C53 C54 120.1(4) .
C53 C54 C49 119.8(4) .
N100 C100 C101 177.8(4) .
C103 C101 C102 121.0(4) .
C103 C101 C100 120.1(4) .
C102 C101 C100 118.9(4) .
C101 C102 C105 117.4(5) .
C104 C103 C101 118.8(5) .
C106 C104 C103 122.9(5) .
C106 C105 C102 121.1(5) .
C104 C106 C105 118.7(4) .
C104 C106 C107 118.5(5) .
C105 C106 C107 122.8(6) .
C108 C107 C106 123.0(6) .
C107 C108 C109 122.8(6) .
C111 C109 C110 117.5(5) .
C111 C109 C108 116.7(5) .
C110 C109 C108 125.7(6) .
C109 C110 C112 120.8(5) .
C109 C111 C113 122.9(5) .
C114 C112 C110 120.8(5) .
C111 C113 C114 120.4(5) .
C112 C114 C113 117.5(4) .
C112 C114 C115 123.5(5) .
C113 C114 C115 119.0(5) .
C116 C115 C114 175.7(5) .
C115 C116 C117 176.6(5) .
C116 C117 C118 111.5(4) .
C119 C118 C117 111.8(4) .
C120 C119 C118 113.7(5) .
C121 C120 C119 114.2(5) .
C120 C121 C122 114.2(5) .
C123 C122 C121 113.6(4) .
C124 C123 C122 176.6(5) 2_475
C123 C124 C125 178.8(7) 2_475
C126 C125 C127 118.0(4) .
C126 C125 C124 121.3(5) .
C127 C125 C124 120.7(4) .
C128 C126 C125 121.0(5) .
C129 C127 C125 120.1(4) .
C126 C128 C130 121.3(5) .
C130 C129 C127 122.3(5) .
C129 C130 C128 117.2(4) .
C129 C130 C131 119.9(5) .
C128 C130 C131 122.9(4) .
C132 C131 C130 127.0(5) .
C131 C132 C133 125.7(4) .
C134 C133 C135 117.7(4) .
C134 C133 C132 123.7(4) .
C135 C133 C132 118.5(4) .
C136 C134 C133 121.5(4) .
C137 C135 C133 121.1(4) .
C134 C136 C138 120.4(4) .
C135 C137 C138 119.7(4) .
C136 C138 C137 119.6(4) .
C136 C138 C139 119.9(4) .
C137 C138 C139 120.4(4) .
N200 C139 C138 177.4(5) .
F1 B1 F2 113.9(9) .
F1 B1 F3 108.3(7) .
F2 B1 F3 113.7(7) .
F1 B1 F4 107.4(7) .
F2 B1 F4 106.6(7) .
F3 B1 F4 106.6(7) .
F6 B2 F7 110.0(4) .
F6 B2 F5 108.5(3) .
F7 B2 F5 109.5(4) .
F6 B2 F8 108.9(4) .
F7 B2 F8 110.2(3) .
F5 B2 F8 109.8(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N100 1.981(3) .
Cu1 N1 2.037(3) .
Cu1 P2 2.2485(14) .
Cu1 P1 2.3776(11) .
Cu1 Cu2 2.6086(9) .
Cu2 N3 2.035(3) .
Cu2 N2 2.053(3) .
Cu2 N200 2.058(4) .
Cu2 P1 2.2916(12) .
P1 C8 1.811(4) .
P1 C1 1.830(4) .
P1 C19 1.838(4) .
P2 C31 1.810(4) .
P2 C38 1.817(4) .
P2 C49 1.823(4) .
N1 C18 1.335(5) .
N1 C14 1.351(5) .
N2 C13 1.339(5) .
N2 C9 1.364(5) .
N3 C48 1.345(5) .
N3 C44 1.362(5) .
N4 C43 1.323(5) .
N4 C39 1.358(5) .
N100 C100 1.131(5) .
N200 C139 1.128(5) .
C1 C2 1.359(5) .
C1 C14 1.462(5) .
C2 C7 1.481(5) .
C2 C3 1.516(5) .
C3 C4 1.516(6) .
C4 C5 1.513(6) .
C5 C6 1.546(6) .
C6 C7 1.510(5) .
C7 C8 1.364(5) .
C8 C9 1.468(5) .
C9 C10 1.382(5) .
C10 C11 1.416(6) .
C11 C12 1.379(6) .
C12 C13 1.368(6) .
C14 C15 1.395(5) .
C15 C16 1.379(5) .
C16 C17 1.381(6) .
C17 C18 1.388(6) .
C19 C20 1.381(6) .
C19 C24 1.390(6) .
C20 C21 1.393(6) .
C21 C22 1.381(7) .
C22 C23 1.373(7) .
C23 C24 1.394(6) .
C31 C32 1.350(6) .
C31 C44 1.490(6) .
C32 C37 1.485(6) .
C32 C33 1.497(6) .
C33 C34 1.511(6) .
C34 C35 1.536(7) .
C35 C36 1.533(7) .
C36 C37 1.521(6) .
C37 C38 1.348(6) .
C38 C39 1.473(5) .
C39 C40 1.379(6) .
C40 C41 1.386(6) .
C41 C42 1.369(6) .
C42 C43 1.397(6) .
C44 C45 1.380(6) .
C45 C46 1.373(6) .
C46 C47 1.380(7) .
C47 C48 1.379(6) .
C49 C54 1.388(6) .
C49 C50 1.393(6) .
C50 C51 1.376(7) .
C51 C52 1.389(7) .
C52 C53 1.380(7) .
C53 C54 1.388(6) .
C100 C101 1.449(6) .
C101 C103 1.396(7) .
C101 C102 1.394(7) .
C102 C105 1.414(6) .
C103 C104 1.373(6) .
C104 C106 1.345(8) .
C105 C106 1.400(8) .
C106 C107 1.529(7) .
C107 C108 1.258(7) .
C108 C109 1.521(7) .
C109 C111 1.350(8) .
C109 C110 1.395(8) .
C110 C112 1.389(7) .
C111 C113 1.381(7) .
C112 C114 1.394(7) .
C113 C114 1.388(7) .
C114 C115 1.428(6) .
C115 C116 1.208(6) .
C116 C117 1.473(6) .
C117 C118 1.545(6) .
C118 C119 1.521(7) .
C119 C120 1.498(7) .
C120 C121 1.490(8) .
C121 C122 1.523(7) .
C122 C123 1.486(7) .
C123 C124 1.171(7) 2_475
C124 C123 1.171(7) 2_475
C124 C125 1.439(6) .
C125 C126 1.395(7) .
C125 C127 1.403(7) .
C126 C128 1.392(7) .
C127 C129 1.386(7) .
C128 C130 1.394(7) .
C129 C130 1.389(6) .
C130 C131 1.456(6) .
C131 C132 1.336(6) .
C132 C133 1.471(6) .
C133 C134 1.393(6) .
C133 C135 1.404(6) .
C134 C136 1.368(6) .
C135 C137 1.374(6) .
C136 C138 1.379(6) .
C137 C138 1.399(6) .
C138 C139 1.457(6) .
F1 B1 1.295(9) .
F2 B1 1.301(9) .
F3 B1 1.380(10) .
F4 B1 1.400(9) .
F5 B2 1.396(5) .
F6 B2 1.389(5) .
F7 B2 1.385(5) .
F8 B2 1.399(6) .
