#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117453.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_7117453
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         'C146 H128 B4 Cl12 Cu4 F16 N12 P4'
_chemical_formula_sum            'C146 H128 B4 Cl12 Cu4 F16 N12 P4'
_chemical_formula_weight         3201.28
_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                101.562(4)
_cell_angle_beta                 105.589(4)
_cell_angle_gamma                101.967(4)
_cell_formula_units_Z            1
_cell_length_a                   13.887(2)
_cell_length_b                   15.375(2)
_cell_length_c                   18.799(2)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      1.17
_cell_volume                     3639.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36995
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.0093(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         14600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0672
_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)+(0.0998P)²+3.4269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                9708
_reflns_number_total             14600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc03778f2.cif
_cod_data_source_block           yy22benztrpl_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117453
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 0.84474(4) 0.25131(4) 0.31052(3) 0.01526(17) Uani 1 1 d .
Cu2 Cu 0.81152(4) 0.07446(4) 0.25871(3) 0.01461(17) Uani 1 1 d .
P1 P 0.90000(9) 0.16289(8) 0.38910(7) 0.0126(3) Uani 1 1 d .
P2 P 0.63953(10) 0.04203(8) 0.23989(7) 0.0151(3) Uani 1 1 d .
N1 N 0.8540(3) 0.3431(3) 0.4103(2) 0.0175(9) Uani 1 1 d .
N2 N 0.8821(3) -0.0206(3) 0.2943(2) 0.0171(9) Uani 1 1 d .
N3 N 0.7219(3) 0.2624(3) 0.2290(2) 0.0170(9) Uani 1 1 d .
N4 N 0.6433(4) -0.1375(3) 0.2906(3) 0.0335(11) Uani 1 1 d .
C1 C 0.8620(3) 0.2183(3) 0.4675(3) 0.0133(10) Uani 1 1 d .
C2 C 0.8326(4) 0.1585(3) 0.5069(3) 0.0153(10) Uani 1 1 d .
C3 C 0.7950(4) 0.1817(3) 0.5758(3) 0.0202(11) Uani 1 1 d .
H3A H 0.8548 0.2135 0.6212 0.024 Uiso 1 1 calc R
H3B H 0.7522 0.2236 0.5675 0.024 Uiso 1 1 calc R
C4 C 0.7325(4) 0.0971(3) 0.5903(3) 0.0267(12) Uani 1 1 d .
H4A H 0.6644 0.0742 0.5514 0.032 Uiso 1 1 calc R
H4B H 0.7229 0.1144 0.6399 0.032 Uiso 1 1 calc R
C5 C 0.7872(4) 0.0208(4) 0.5886(3) 0.0253(12) Uani 1 1 d .
H5A H 0.7481 -0.0302 0.6015 0.030 Uiso 1 1 calc R
H5B H 0.8559 0.0441 0.6267 0.030 Uiso 1 1 calc R
C6 C 0.7973(4) -0.0139(3) 0.5094(3) 0.0246(12) Uani 1 1 d .
H6A H 0.8436 -0.0533 0.5131 0.029 Uiso 1 1 calc R
H6B H 0.7296 -0.0512 0.4741 0.029 Uiso 1 1 calc R
C7 C 0.8387(4) 0.0636(3) 0.4764(3) 0.0147(10) Uani 1 1 d .
C8 C 0.8747(3) 0.0543(3) 0.4157(3) 0.0138(10) Uani 1 1 d .
C9 C 0.8914(4) -0.0259(3) 0.3673(3) 0.0170(10) Uani 1 1 d .
C10 C 0.9190(4) -0.0991(3) 0.3916(3) 0.0188(11) Uani 1 1 d .
H10 H 0.9261 -0.1016 0.4418 0.023 Uiso 1 1 calc R
C11 C 0.9358(4) -0.1682(3) 0.3413(3) 0.0210(11) Uani 1 1 d .
H11 H 0.9519 -0.2188 0.3567 0.025 Uiso 1 1 calc R
C12 C 0.9287(4) -0.1619(3) 0.2673(3) 0.0214(11) Uani 1 1 d .
H12 H 0.9414 -0.2072 0.2330 0.026 Uiso 1 1 calc R
C13 C 0.9023(4) -0.0868(3) 0.2463(3) 0.0214(11) Uani 1 1 d .
H13 H 0.8984 -0.0817 0.1972 0.026 Uiso 1 1 calc R
C14 C 0.8635(4) 0.3160(3) 0.4765(3) 0.0155(10) Uani 1 1 d .
C15 C 0.8766(4) 0.3785(3) 0.5453(3) 0.0238(12) Uani 1 1 d .
H15 H 0.8848 0.3596 0.5900 0.029 Uiso 1 1 calc R
C16 C 0.8775(5) 0.4690(4) 0.5469(3) 0.0336(14) Uani 1 1 d .
H16 H 0.8864 0.5115 0.5925 0.040 Uiso 1 1 calc R
C17 C 0.8647(5) 0.4954(4) 0.4788(3) 0.0365(15) Uani 1 1 d .
H17 H 0.8630 0.5554 0.4782 0.044 Uiso 1 1 calc R
C18 C 0.8548(4) 0.4319(3) 0.4128(3) 0.0242(12) Uani 1 1 d .
H18 H 0.8483 0.4505 0.3680 0.029 Uiso 1 1 calc R
C19 C 1.0418(3) 0.2035(3) 0.4224(3) 0.0133(10) Uani 1 1 d .
C20 C 1.0966(4) 0.1818(3) 0.3711(3) 0.0173(10) Uani 1 1 d .
H20 H 1.0605 0.1482 0.3204 0.021 Uiso 1 1 calc R
C21 C 1.2044(4) 0.2106(3) 0.3965(3) 0.0232(12) Uani 1 1 d .
H21 H 1.2404 0.1958 0.3627 0.028 Uiso 1 1 calc R
C22 C 1.2592(4) 0.2612(3) 0.4718(3) 0.0221(11) Uani 1 1 d .
H22 H 1.3315 0.2807 0.4884 0.026 Uiso 1 1 calc R
C23 C 1.2050(4) 0.2826(3) 0.5222(3) 0.0209(11) Uani 1 1 d .
H23 H 1.2414 0.3160 0.5729 0.025 Uiso 1 1 calc R
C24 C 1.0976(4) 0.2548(3) 0.4975(3) 0.0172(10) Uani 1 1 d .
H24 H 1.0622 0.2705 0.5315 0.021 Uiso 1 1 calc R
C31 C 0.6059(4) 0.1490(3) 0.2639(3) 0.0152(10) Uani 1 1 d .
C32 C 0.5682(4) 0.1527(3) 0.3231(3) 0.0190(11) Uani 1 1 d .
C33 C 0.5512(4) 0.2388(4) 0.3682(3) 0.0285(12) Uani 1 1 d .
H33A H 0.5252 0.2736 0.3332 0.034 Uiso 1 1 calc R
H33B H 0.6173 0.2777 0.4048 0.034 Uiso 1 1 calc R
C34 C 0.4743(5) 0.2154(4) 0.4109(3) 0.0350(14) Uani 1 1 d .
H34A H 0.4725 0.2717 0.4441 0.042 Uiso 1 1 calc R
H34B H 0.4051 0.1862 0.3742 0.042 Uiso 1 1 calc R
C35 C 0.5056(5) 0.1510(4) 0.4584(3) 0.0342(14) Uani 1 1 d .
H35A H 0.4603 0.1419 0.4891 0.041 Uiso 1 1 calc R
H35B H 0.5763 0.1789 0.4931 0.041 Uiso 1 1 calc R
C36 C 0.4991(4) 0.0571(4) 0.4075(3) 0.0255(12) Uani 1 1 d .
H36A H 0.5313 0.0220 0.4396 0.031 Uiso 1 1 calc R
H36B H 0.4265 0.0229 0.3821 0.031 Uiso 1 1 calc R
C37 C 0.5519(4) 0.0659(3) 0.3472(3) 0.0191(10) Uani 1 1 d .
C38 C 0.5814(4) -0.0020(3) 0.3062(3) 0.0176(10) Uani 1 1 d .
C39 C 0.5722(4) -0.0976(3) 0.3107(3) 0.0197(11) Uani 1 1 d .
C40 C 0.4926(4) -0.1442(4) 0.3317(3) 0.0243(12) Uani 1 1 d .
H40 H 0.4448 -0.1153 0.3447 0.029 Uiso 1 1 calc R
C41 C 0.4861(5) -0.2333(4) 0.3327(3) 0.0422(16) Uani 1 1 d .
H41 H 0.4323 -0.2659 0.3460 0.051 Uiso 1 1 calc R
C42 C 0.5576(6) -0.2767(4) 0.3144(3) 0.0414(16) Uani 1 1 d .
H42 H 0.5533 -0.3374 0.3160 0.050 Uiso 1 1 calc R
C43 C 0.6348(5) -0.2274(4) 0.2940(3) 0.0373(15) Uani 1 1 d .
H43 H 0.6835 -0.2557 0.2819 0.045 Uiso 1 1 calc R
C44 C 0.6228(4) 0.2227(3) 0.2248(3) 0.0186(11) Uani 1 1 d .
C45 C 0.5389(4) 0.2490(3) 0.1846(3) 0.0227(11) Uani 1 1 d .
H45 H 0.4717 0.2215 0.1829 0.027 Uiso 1 1 calc R
C46 C 0.5569(4) 0.3175(4) 0.1469(3) 0.0296(13) Uani 1 1 d .
H46 H 0.5019 0.3364 0.1201 0.036 Uiso 1 1 calc R
C47 C 0.6572(4) 0.3566(3) 0.1499(3) 0.0277(12) Uani 1 1 d .
H47 H 0.6711 0.4019 0.1250 0.033 Uiso 1 1 calc R
C48 C 0.7370(4) 0.3267(3) 0.1910(3) 0.0236(11) Uani 1 1 d .
H48 H 0.8045 0.3526 0.1924 0.028 Uiso 1 1 calc R
C49 C 0.5487(4) -0.0224(3) 0.1445(3) 0.0188(10) Uani 1 1 d .
C50 C 0.5858(4) -0.0680(3) 0.0900(3) 0.0250(12) Uani 1 1 d .
H50 H 0.6555 -0.0672 0.1027 0.030 Uiso 1 1 calc R
C51 C 0.5177(5) -0.1144(4) 0.0168(3) 0.0325(14) Uani 1 1 d .
H51 H 0.5425 -0.1441 -0.0198 0.039 Uiso 1 1 calc R
C52 C 0.4146(5) -0.1170(4) -0.0025(3) 0.0313(13) Uani 1 1 d .
H52 H 0.3693 -0.1489 -0.0516 0.038 Uiso 1 1 calc R
C53 C 0.3781(5) -0.0712(4) 0.0525(3) 0.0322(13) Uani 1 1 d .
H53 H 0.3083 -0.0724 0.0396 0.039 Uiso 1 1 calc R
C54 C 0.4441(4) -0.0242(4) 0.1255(3) 0.0249(12) Uani 1 1 d .
H54 H 0.4191 0.0059 0.1617 0.030 Uiso 1 1 calc R
N100 N 0.9674(3) 0.3058(3) 0.2770(2) 0.0197(9) Uani 1 1 d .
N200 N 0.8550(3) 0.0917(3) 0.1689(2) 0.0209(9) Uani 1 1 d .
C100 C 1.0365(4) 0.3358(3) 0.2589(3) 0.0186(11) Uani 1 1 d .
C101 C 1.1252(4) 0.3735(3) 0.2363(3) 0.0208(11) Uani 1 1 d .
C102 C 1.1868(4) 0.3172(4) 0.2181(3) 0.0253(12) Uani 1 1 d .
H102 H 1.1720 0.2566 0.2213 0.030 Uiso 1 1 calc R
C103 C 1.1463(4) 0.4648(4) 0.2322(3) 0.0268(12) Uani 1 1 d .
H103 H 1.1050 0.5019 0.2448 0.032 Uiso 1 1 calc R
C104 C 1.2702(4) 0.3524(4) 0.1952(3) 0.0269(12) Uani 1 1 d .
H104 H 1.3114 0.3150 0.1828 0.032 Uiso 1 1 calc R
C105 C 1.2292(4) 0.4992(4) 0.2092(3) 0.0267(12) Uani 1 1 d .
H105 H 1.2434 0.5598 0.2058 0.032 Uiso 1 1 calc R
C106 C 1.2929(4) 0.4438(4) 0.1906(3) 0.0256(12) Uani 1 1 d .
C107 C 1.3802(4) 0.4807(4) 0.1673(3) 0.0285(13) Uani 1 1 d .
C108 C 1.4531(4) 0.5138(4) 0.1485(3) 0.0259(12) Uani 1 1 d .
C109 C 1.5387(4) 0.5544(4) 0.1235(3) 0.0250(12) Uani 1 1 d .
H10A H 1.5496 0.5065 0.0867 0.030 Uiso 1 1 calc R
H10B H 1.6019 0.5790 0.1673 0.030 Uiso 1 1 calc R
C110 C 1.5177(4) 0.6314(4) 0.0868(3) 0.0271(12) Uani 1 1 d .
H11A H 1.5151 0.6825 0.1254 0.033 Uiso 1 1 calc R
H11B H 1.4502 0.6088 0.0471 0.033 Uiso 1 1 calc R
C111 C 1.6007(4) 0.6668(4) 0.0515(3) 0.0264(12) Uani 1 1 d .
H11C H 1.5782 0.7089 0.0229 0.032 Uiso 1 1 calc R
H11D H 1.6069 0.6149 0.0157 0.032 Uiso 1 1 calc R
C112 C 1.7086(4) 0.7169(4) 0.1121(3) 0.0285(12) Uani 1 1 d .
H11E H 1.7029 0.7684 0.1485 0.034 Uiso 1 1 calc R
H11F H 1.7326 0.6747 0.1400 0.034 Uiso 1 1 calc R
C113 C 1.7845(4) 0.7509(4) 0.0757(3) 0.0282(12) Uani 1 1 d .
C114 C 1.8462(4) 0.7775(4) 0.0454(3) 0.0290(13) Uani 1 1 d .
C115 C 1.9165(4) 0.8093(4) 0.0057(3) 0.0275(12) Uani 1 1 d .
C116 C 1.8981(4) 0.8739(4) -0.0350(3) 0.0293(13) Uani 1 1 d .
H116 H 1.8423 0.8984 -0.0347 0.035 Uiso 1 1 calc R
C117 C 0.9984(5) 0.2258(4) -0.0055(3) 0.0367(15) Uani 1 1 d .
H117 H 0.9849 0.2677 -0.0337 0.044 Uiso 1 1 calc R
C118 C 1.9625(4) 0.9019(4) -0.0757(3) 0.0283(12) Uani 1 1 d .
H118 H 1.9502 0.9454 -0.1023 0.034 Uiso 1 1 calc R
C119 C 0.9339(5) 0.1996(4) 0.0355(3) 0.0346(14) Uani 1 1 d .
H119 H 0.8781 0.2240 0.0358 0.042 Uiso 1 1 calc R
C120 C 0.9547(4) 0.1348(3) 0.0768(3) 0.0220(11) Uani 1 1 d .
C121 C 0.8960(4) 0.1100(3) 0.1263(3) 0.0210(11) Uani 1 1 d .
B1 B 0.2449(6) 0.0579(5) 0.2085(4) 0.0361(16) Uani 1 1 d .
B2 B 0.0937(5) 0.4167(4) 0.7247(3) 0.0219(13) Uani 1 1 d .
F1 F 0.3037(3) 0.0185(3) 0.2578(2) 0.0461(9) Uani 1 1 d .
F2 F 0.1612(3) 0.0736(3) 0.2314(2) 0.0586(11) Uani 1 1 d .
F3 F 0.3061(3) 0.1427(3) 0.2091(3) 0.0635(12) Uani 1 1 d .
F4 F 0.2083(3) 0.0000(2) 0.13429(18) 0.0400(8) Uani 1 1 d .
F11 F 0.0087(2) 0.35036(19) 0.72522(18) 0.0328(8) Uani 1 1 d .
F12 F 0.1169(3) 0.3891(2) 0.65733(18) 0.0366(8) Uani 1 1 d .
F13 F 0.1792(3) 0.4282(3) 0.78776(19) 0.0446(9) Uani 1 1 d .
F14 F 0.0673(3) 0.49985(19) 0.72721(18) 0.0332(8) Uani 1 1 d .
C900 C 0.4007(15) 0.4908(15) 0.3997(6) 0.244(13) Uani 1 1 d .
H90A H 0.3456 0.4557 0.3523 0.292 Uiso 1 1 calc R
H90B H 0.3934 0.4577 0.4377 0.292 Uiso 1 1 calc R
C901 C 0.0971(6) 0.4634(5) 0.9329(4) 0.0535(18) Uani 1 1 d .
H90C H 0.0478 0.4237 0.9489 0.064 Uiso 1 1 calc R
H90D H 0.0949 0.4306 0.8824 0.064 Uiso 1 1 calc R
C902 C 0.2459(5) 0.8043(4) 0.1719(4) 0.0423(16) Uani 1 1 d .
H90E H 0.2152 0.8400 0.1398 0.051 Uiso 1 1 calc R
H90F H 0.3036 0.8466 0.2148 0.051 Uiso 1 1 calc R
Cl1 Cl 0.5236(5) 0.4832(3) 0.3834(2) 0.195(2) Uani 1 1 d .
Cl2 Cl 0.3768(3) 0.5805(3) 0.4247(2) 0.1411(13) Uani 1 1 d .
Cl3 Cl 0.22050(17) 0.48654(14) 0.99671(12) 0.0707(6) Uani 1 1 d .
Cl4 Cl 0.0603(2) 0.56573(19) 0.92749(12) 0.0871(8) Uani 1 1 d .
Cl5 Cl 0.15144(13) 0.74672(11) 0.20711(9) 0.0456(4) Uani 1 1 d .
Cl6 Cl 0.2917(2) 0.72610(14) 0.11921(15) 0.0862(8) 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
_geom_angle_site_symmetry_3
N3 Cu1 N100 102.13(16) . .
N3 Cu1 N1 104.91(15) . .
N100 Cu1 N1 107.54(16) . .
N3 Cu1 P1 144.64(12) . .
N100 Cu1 P1 107.10(11) . .
N1 Cu1 P1 84.93(11) . .
N3 Cu1 Cu2 96.18(11) . .
N100 Cu1 Cu2 103.29(11) . .
N1 Cu1 Cu2 137.56(10) . .
P1 Cu1 Cu2 58.22(4) . .
N200 Cu2 N2 104.13(15) . .
N200 Cu2 P2 116.02(13) . .
N2 Cu2 P2 115.60(12) . .
N200 Cu2 P1 125.86(13) . .
N2 Cu2 P1 82.67(12) . .
P2 Cu2 P1 107.84(5) . .
N200 Cu2 Cu1 91.00(12) . .
N2 Cu2 Cu1 134.25(12) . .
P2 Cu2 Cu1 94.41(4) . .
P1 Cu2 Cu1 54.51(3) . .
C1 P1 C19 104.8(2) . .
C1 P1 C8 90.1(2) . .
C19 P1 C8 103.06(19) . .
C1 P1 Cu1 95.30(14) . .
C19 P1 Cu1 105.48(14) . .
C8 P1 Cu1 148.48(16) . .
C1 P1 Cu2 135.64(16) . .
C19 P1 Cu2 118.86(15) . .
C8 P1 Cu2 87.38(15) . .
Cu1 P1 Cu2 67.26(4) . .
C31 P2 C38 91.0(2) . .
C31 P2 C49 105.9(2) . .
C38 P2 C49 104.8(2) . .
C31 P2 Cu2 108.81(16) . .
C38 P2 Cu2 122.56(16) . .
C49 P2 Cu2 119.11(16) . .
C18 N1 C14 118.6(4) . .
C18 N1 Cu1 121.1(3) . .
C14 N1 Cu1 120.3(3) . .
C13 N2 C9 119.1(4) . .
C13 N2 Cu2 123.2(3) . .
C9 N2 Cu2 116.6(3) . .
C48 N3 C44 118.0(4) . .
C48 N3 Cu1 119.3(3) . .
C44 N3 Cu1 120.9(3) . .
C39 N4 C43 116.9(5) . .
C2 C1 C14 131.0(4) . .
C2 C1 P1 111.7(3) . .
C14 C1 P1 117.3(3) . .
C1 C2 C7 113.6(4) . .
C1 C2 C3 125.6(4) . .
C7 C2 C3 120.8(4) . .
C4 C3 C2 113.4(4) . .
C3 C4 C5 111.4(4) . .
C4 C5 C6 111.4(4) . .
C7 C6 C5 113.6(4) . .
C8 C7 C2 113.8(4) . .
C8 C7 C6 126.4(4) . .
C2 C7 C6 119.6(4) . .
C7 C8 C9 132.4(4) . .
C7 C8 P1 110.9(3) . .
C9 C8 P1 116.6(3) . .
N2 C9 C10 120.8(4) . .
N2 C9 C8 113.8(4) . .
C10 C9 C8 125.3(4) . .
C11 C10 C9 119.7(4) . .
C10 C11 C12 119.6(4) . .
C13 C12 C11 118.3(4) . .
N2 C13 C12 122.4(5) . .
N1 C14 C15 121.0(4) . .
N1 C14 C1 114.1(4) . .
C15 C14 C1 124.8(4) . .
C16 C15 C14 119.6(5) . .
C15 C16 C17 119.0(5) . .
C18 C17 C16 119.2(5) . .
N1 C18 C17 122.5(5) . .
C24 C19 C20 118.9(4) . .
C24 C19 P1 121.5(3) . .
C20 C19 P1 119.5(4) . .
C21 C20 C19 119.8(5) . .
C22 C21 C20 120.7(4) . .
C21 C22 C23 119.4(5) . .
C24 C23 C22 120.5(5) . .
C23 C24 C19 120.7(4) . .
C32 C31 C44 126.1(4) . .
C32 C31 P2 110.5(3) . .
C44 C31 P2 123.3(3) . .
C31 C32 C37 114.5(4) . .
C31 C32 C33 124.9(4) . .
C37 C32 C33 120.5(4) . .
C32 C33 C34 112.1(5) . .
C35 C34 C33 110.5(4) . .
C34 C35 C36 111.5(4) . .
C37 C36 C35 112.8(4) . .
C38 C37 C32 113.3(4) . .
C38 C37 C36 126.6(4) . .
C32 C37 C36 119.9(4) . .
C37 C38 C39 129.0(4) . .
C37 C38 P2 110.0(3) . .
C39 C38 P2 121.0(3) . .
N4 C39 C40 122.7(5) . .
N4 C39 C38 116.5(4) . .
C40 C39 C38 120.8(4) . .
C41 C40 C39 118.3(5) . .
C40 C41 C42 121.4(5) . .
C43 C42 C41 117.9(5) . .
C42 C43 N4 122.7(5) . .
N3 C44 C45 121.8(4) . .
N3 C44 C31 117.9(4) . .
C45 C44 C31 120.3(4) . .
C44 C45 C46 119.1(5) . .
C47 C46 C45 119.2(5) . .
C46 C47 C48 118.5(5) . .
N3 C48 C47 123.5(5) . .
C54 C49 C50 120.1(5) . .
C54 C49 P2 120.6(4) . .
C50 C49 P2 119.3(4) . .
C51 C50 C49 119.5(5) . .
C52 C51 C50 121.0(5) . .
C51 C52 C53 119.2(5) . .
C54 C53 C52 121.1(5) . .
C53 C54 C49 119.2(5) . .
C100 N100 Cu1 179.2(4) . .
C121 N200 Cu2 168.4(4) . .
N100 C100 C101 179.4(5) . .
C102 C101 C103 121.2(5) . .
C102 C101 C100 119.3(4) . .
C103 C101 C100 119.5(4) . .
C104 C102 C101 119.5(5) . .
C105 C103 C101 119.0(5) . .
C102 C104 C106 120.4(5) . .
C103 C105 C106 120.9(5) . .
C104 C106 C105 119.0(5) . .
C104 C106 C107 120.5(5) . .
C105 C106 C107 120.5(5) . .
C108 C107 C106 178.3(6) . .
C107 C108 C109 177.9(6) . .
C108 C109 C110 112.3(4) . .
C109 C110 C111 112.8(4) . .
C110 C111 C112 113.1(4) . .
C113 C112 C111 111.0(4) . .
C114 C113 C112 179.1(6) . .
C113 C114 C115 177.2(6) . .
C116 C115 C117 119.1(5) . 2_865
C116 C115 C114 119.9(5) . .
C117 C115 C114 121.0(5) 2_865 .
C118 C116 C115 120.3(5) . .
C119 C117 C115 121.5(5) . 2_865
C116 C118 C120 120.1(5) . 2_865
C117 C119 C120 118.4(5) . .
C118 C120 C119 120.6(5) 2_865 .
C118 C120 C121 117.8(4) 2_865 .
C119 C120 C121 121.4(5) . .
N200 C121 C120 175.9(5) . .
F1 B1 F4 109.9(5) . .
F1 B1 F2 110.6(5) . .
F4 B1 F2 109.5(5) . .
F1 B1 F3 109.8(6) . .
F4 B1 F3 108.9(5) . .
F2 B1 F3 108.1(5) . .
F13 B2 F11 110.1(4) . .
F13 B2 F14 109.9(5) . .
F11 B2 F14 108.4(4) . .
F13 B2 F12 109.7(4) . .
F11 B2 F12 109.7(4) . .
F14 B2 F12 109.1(4) . .
Cl2 C900 Cl1 123.4(15) . .
Cl3 C901 Cl4 111.5(4) . .
Cl6 C902 Cl5 111.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.026(4) .
Cu1 N100 2.048(4) .
Cu1 N1 2.064(4) .
Cu1 P1 2.2907(12) .
Cu1 Cu2 2.5946(11) .
Cu2 N200 1.986(4) .
Cu2 N2 2.044(4) .
Cu2 P2 2.2494(16) .
Cu2 P1 2.3915(14) .
P1 C1 1.810(4) .
P1 C19 1.825(5) .
P1 C8 1.830(4) .
P2 C31 1.806(4) .
P2 C38 1.821(5) .
P2 C49 1.828(5) .
N1 C18 1.354(6) .
N1 C14 1.372(6) .
N2 C13 1.348(6) .
N2 C9 1.363(6) .
N3 C48 1.346(6) .
N3 C44 1.358(6) .
N4 C39 1.362(6) .
N4 C43 1.378(7) .
C1 C2 1.359(6) .
C1 C14 1.471(6) .
C2 C7 1.485(6) .
C2 C3 1.527(6) .
C3 C4 1.523(7) .
C4 C5 1.523(7) .
C5 C6 1.531(7) .
C6 C7 1.529(6) .
C7 C8 1.357(6) .
C8 C9 1.478(6) .
C9 C10 1.384(6) .
C10 C11 1.378(6) .
C11 C12 1.392(7) .
C12 C13 1.380(6) .
C14 C15 1.390(7) .
C15 C16 1.383(7) .
C16 C17 1.397(8) .
C17 C18 1.370(7) .
C19 C24 1.388(7) .
C19 C20 1.411(6) .
C20 C21 1.386(7) .
C21 C22 1.386(7) .
C22 C23 1.390(7) .
C23 C24 1.382(7) .
C31 C32 1.349(6) .
C31 C44 1.482(6) .
C32 C37 1.487(7) .
C32 C33 1.521(6) .
C33 C34 1.527(7) .
C34 C35 1.514(8) .
C35 C36 1.534(7) .
C36 C37 1.519(6) .
C37 C38 1.370(7) .
C38 C39 1.471(6) .
C39 C40 1.381(7) .
C40 C41 1.359(8) .
C41 C42 1.384(9) .
C42 C43 1.368(9) .
C44 C45 1.392(6) .
C45 C46 1.399(7) .
C46 C47 1.379(8) .
C47 C48 1.389(7) .
C49 C54 1.392(7) .
C49 C50 1.397(7) .
C50 C51 1.388(8) .
C51 C52 1.369(8) .
C52 C53 1.400(8) .
C53 C54 1.377(8) .
N100 C100 1.143(6) .
N200 C121 1.147(6) .
C100 C101 1.455(7) .
C101 C102 1.393(7) .
C101 C103 1.396(7) .
C102 C104 1.387(7) .
C103 C105 1.379(7) .
C104 C106 1.400(7) .
C105 C106 1.410(7) .
C106 C107 1.444(7) .
C107 C108 1.207(7) .
C108 C109 1.461(7) .
C109 C110 1.525(7) .
C110 C111 1.537(7) .
C111 C112 1.545(8) .
C112 C113 1.467(7) .
C113 C114 1.199(7) .
C114 C115 1.445(7) .
C115 C116 1.394(7) .
C115 C117 1.397(8) 2_865
C116 C118 1.382(7) .
C117 C119 1.379(7) .
C117 C115 1.398(7) 2_865
C118 C120 1.384(7) 2_865
C119 C120 1.410(7) .
C120 C118 1.384(7) 2_865
C120 C121 1.447(7) .
B1 F1 1.385(8) .
B1 F4 1.388(8) .
B1 F2 1.393(7) .
B1 F3 1.396(8) .
B2 F13 1.385(7) .
B2 F11 1.394(7) .
B2 F14 1.396(6) .
B2 F12 1.397(6) .
C900 Cl2 1.498(15) .
C900 Cl1 1.835(16) .
C901 Cl3 1.725(7) .
C901 Cl4 1.765(7) .
C902 Cl6 1.735(6) .
C902 Cl5 1.778(6) .
