#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117450.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_7117450
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         'C144 H124 B4 Cl0 Cu4 F16 N12 O0 P4'
_chemical_formula_sum            'C144 H124 B4 Cl0 Cu4 F16 N12 O0 P4'
_chemical_formula_weight         2747.83
_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                107.923(4)
_cell_angle_beta                 101.304(4)
_cell_angle_gamma                104.447(4)
_cell_formula_units_Z            1
_cell_length_a                   15.189(2)
_cell_length_b                   15.957(2)
_cell_length_c                   23.446(2)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      0.96
_cell_volume                     5001.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.1459
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55607
_diffrn_reflns_theta_full        26.88
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         0.96
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         20832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0598
_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)+(0.0709P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                9974
_reflns_number_total             20832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc03778f2.cif
_cod_data_source_block           10
_cod_original_cell_volume        5001.2(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117450
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 0.53818(3) 0.21235(3) 0.34515(2) 0.02831(13) Uani 1 1 d .
Cu2 Cu 0.72208(3) 0.27060(3) 0.36579(2) 0.02984(13) Uani 1 1 d .
P1 P 0.64812(7) 0.35405(6) 0.42539(4) 0.0245(2) Uani 1 1 d .
P2 P 0.54202(7) 0.09501(7) 0.37677(5) 0.0268(2) Uani 1 1 d .
C14 C 0.4567(3) 0.3345(3) 0.42249(18) 0.0297(9) Uani 1 1 d .
N2 N 0.8369(2) 0.3379(2) 0.44423(15) 0.0300(7) Uani 1 1 d .
N3 N 0.7332(2) 0.1452(2) 0.32153(14) 0.0327(8) Uani 1 1 d .
N4 N 0.3990(3) 0.1335(2) 0.43577(16) 0.0382(8) Uani 1 1 d .
C104 C 0.6259(4) 0.1574(4) 0.0709(2) 0.0715(17) Uani 1 1 d .
H104 H 0.6538 0.1173 0.0493 0.086 Uiso 1 1 calc R
C115 C 0.8340(4) 0.5576(3) 0.0514(2) 0.0527(13) Uani 1 1 d .
C4 C 0.5757(4) 0.3774(4) 0.6290(2) 0.0623(15) Uani 1 1 d .
H4A H 0.5410 0.3935 0.6590 0.075 Uiso 1 1 calc R
H4B H 0.5719 0.3128 0.6200 0.075 Uiso 1 1 calc R
C105 C 0.5655(4) 0.2808(4) 0.0810(2) 0.0594(14) Uani 1 1 d .
H105 H 0.5523 0.3258 0.0666 0.071 Uiso 1 1 calc R
C103 C 0.5392(4) 0.2724(4) 0.1332(2) 0.0579(14) Uani 1 1 d .
H103 H 0.5093 0.3115 0.1535 0.069 Uiso 1 1 calc R
C107 C 0.6397(4) 0.2385(4) -0.0017(2) 0.0660(16) Uani 1 1 d .
C108 C 0.6633(4) 0.2513(5) -0.0437(3) 0.0816(19) Uani 1 1 d .
C113 C 0.9505(5) 0.6618(8) 0.0219(5) 0.171(5) Uani 1 1 d .
H11A H 0.9549 0.6710 -0.0166 0.205 Uiso 1 1 calc R
H11B H 0.9544 0.7218 0.0511 0.205 Uiso 1 1 calc R
C114 C 0.8521(4) 0.6016(4) 0.0070(2) 0.0699(16) Uani 1 1 d .
H11C H 0.8106 0.6386 0.0046 0.084 Uiso 1 1 calc R
H11D H 0.8349 0.5531 -0.0342 0.084 Uiso 1 1 calc R
C49 C 0.4570(3) -0.0213(3) 0.33023(17) 0.0306(9) Uani 1 1 d .
C39 C 0.4659(3) 0.1244(3) 0.47818(18) 0.0334(9) Uani 1 1 d .
C1 C 0.5547(3) 0.3597(2) 0.46251(17) 0.0253(8) Uani 1 1 d .
C31 C 0.6599(3) 0.0859(3) 0.38972(18) 0.0298(9) Uani 1 1 d .
C38 C 0.5469(3) 0.1141(2) 0.45853(17) 0.0291(9) Uani 1 1 d .
C19 C 0.6686(3) 0.4602(2) 0.40954(17) 0.0257(8) Uani 1 1 d .
C44 C 0.7102(3) 0.0737(3) 0.34129(18) 0.0314(9) Uani 1 1 d .
N1 N 0.4367(2) 0.2706(2) 0.36359(15) 0.0307(7) Uani 1 1 d .
C8 C 0.7319(3) 0.3844(2) 0.50006(17) 0.0271(8) Uani 1 1 d .
C123 C 0.7692(3) 0.3706(3) 0.27148(19) 0.0339(9) Uani 1 1 d .
N200 N 0.7548(2) 0.3364(2) 0.30634(15) 0.0341(8) Uani 1 1 d .
C22 C 0.6901(3) 0.6204(3) 0.3838(2) 0.0442(11) Uani 1 1 d .
H22 H 0.6976 0.6746 0.3754 0.053 Uiso 1 1 calc R
C6 C 0.7375(3) 0.4184(3) 0.61522(18) 0.0410(10) Uani 1 1 d .
H6A H 0.7572 0.3663 0.6184 0.049 Uiso 1 1 calc R
H6B H 0.7942 0.4728 0.6303 0.049 Uiso 1 1 calc R
C32 C 0.6968(3) 0.1028(3) 0.45030(19) 0.0335(9) Uani 1 1 d .
C45 C 0.7329(3) -0.0048(3) 0.3180(2) 0.0420(11) Uani 1 1 d .
H45 H 0.7156 -0.0531 0.3322 0.050 Uiso 1 1 calc R
C37 C 0.6347(3) 0.1181(3) 0.49041(18) 0.0347(10) Uani 1 1 d .
C50 C 0.4830(3) -0.1001(3) 0.31880(18) 0.0363(10) Uani 1 1 d .
H50 H 0.5465 -0.0947 0.3331 0.044 Uiso 1 1 calc R
C40 C 0.4522(3) 0.1233(3) 0.53537(19) 0.0399(10) Uani 1 1 d .
H40 H 0.4969 0.1132 0.5635 0.048 Uiso 1 1 calc R
C21 C 0.7443(3) 0.6231(3) 0.4382(2) 0.0453(11) Uani 1 1 d .
H21 H 0.7893 0.6794 0.4666 0.054 Uiso 1 1 calc R
C33 C 0.8002(3) 0.1140(3) 0.4797(2) 0.0453(11) Uani 1 1 d .
H33A H 0.8167 0.0645 0.4527 0.054 Uiso 1 1 calc R
H33B H 0.8410 0.1730 0.4817 0.054 Uiso 1 1 calc R
N100 N 0.5243(3) 0.1940(2) 0.25516(15) 0.0398(9) Uani 1 1 d .
C15 C 0.3912(3) 0.3734(3) 0.4399(2) 0.0369(10) Uani 1 1 d .
H15 H 0.4063 0.4180 0.4800 0.044 Uiso 1 1 calc R
C121 C 0.7595(3) 0.4878(3) 0.2272(2) 0.0466(12) Uani 1 1 d .
H121 H 0.7354 0.5160 0.2586 0.056 Uiso 1 1 calc R
C36 C 0.6689(3) 0.1393(3) 0.55911(19) 0.0413(11) Uani 1 1 d .
H36A H 0.6394 0.0847 0.5674 0.050 Uiso 1 1 calc R
H36B H 0.6488 0.1896 0.5815 0.050 Uiso 1 1 calc R
C101 C 0.5581(3) 0.2058(3) 0.15413(19) 0.0410(11) Uani 1 1 d .
C43 C 0.3218(3) 0.1457(3) 0.4496(2) 0.0451(11) Uani 1 1 d .
H43 H 0.2765 0.1523 0.4198 0.054 Uiso 1 1 calc R
C9 C 0.8287(3) 0.3843(3) 0.50084(18) 0.0292(9) Uani 1 1 d .
C24 C 0.6142(3) 0.4578(3) 0.35359(18) 0.0345(10) Uani 1 1 d .
H24 H 0.5704 0.4015 0.3243 0.041 Uiso 1 1 calc R
C122 C 0.7844(3) 0.4102(3) 0.22565(18) 0.0311(9) Uani 1 1 d .
C18 C 0.3494(3) 0.2429(3) 0.3237(2) 0.0422(11) Uani 1 1 d .
H18 H 0.3349 0.1974 0.2840 0.051 Uiso 1 1 calc R
C10 C 0.9083(3) 0.4280(3) 0.5543(2) 0.0393(10) Uani 1 1 d .
H10 H 0.9026 0.4601 0.5931 0.047 Uiso 1 1 calc R
C20 C 0.7338(3) 0.5439(3) 0.45211(19) 0.0370(10) Uani 1 1 d .
H20 H 0.7704 0.5471 0.4900 0.044 Uiso 1 1 calc R
C17 C 0.2814(3) 0.2791(3) 0.3391(2) 0.0538(13) Uani 1 1 d .
H17 H 0.2216 0.2584 0.3101 0.065 Uiso 1 1 calc R
C12 C 1.0043(3) 0.3749(3) 0.4896(2) 0.0469(12) Uani 1 1 d .
H12 H 1.0625 0.3705 0.4847 0.056 Uiso 1 1 calc R
C13 C 0.9227(3) 0.3346(3) 0.4394(2) 0.0409(11) Uani 1 1 d .
H13 H 0.9273 0.3034 0.4000 0.049 Uiso 1 1 calc R
C3 C 0.5291(3) 0.3864(3) 0.56961(17) 0.0348(10) Uani 1 1 d .
H3A H 0.5175 0.4456 0.5800 0.042 Uiso 1 1 calc R
H3B H 0.4680 0.3370 0.5490 0.042 Uiso 1 1 calc R
C11 C 0.9961(3) 0.4224(3) 0.5480(2) 0.0480(12) Uani 1 1 d .
H11 H 1.0496 0.4505 0.5830 0.058 Uiso 1 1 calc R
C51 C 0.4142(4) -0.1883(3) 0.2857(2) 0.0492(12) Uani 1 1 d .
H51 H 0.4326 -0.2410 0.2791 0.059 Uiso 1 1 calc R
C23 C 0.6243(3) 0.5374(3) 0.34120(19) 0.0349(10) Uani 1 1 d .
H23 H 0.5867 0.5353 0.3040 0.042 Uiso 1 1 calc R
C119 C 0.7711(4) 0.5236(3) 0.1808(2) 0.0511(13) Uani 1 1 d .
H119 H 0.7539 0.5758 0.1814 0.061 Uiso 1 1 calc R
C120 C 0.8186(3) 0.3682(3) 0.1781(2) 0.0457(12) Uani 1 1 d .
H120 H 0.8337 0.3147 0.1766 0.055 Uiso 1 1 calc R
C35 C 0.7776(4) 0.1673(4) 0.5844(2) 0.0731(17) Uani 1 1 d .
H35A H 0.8059 0.2321 0.5903 0.088 Uiso 1 1 calc R
H35B H 0.7934 0.1626 0.6252 0.088 Uiso 1 1 calc R
C16 C 0.3010(3) 0.3461(3) 0.3974(2) 0.0453(11) Uani 1 1 d .
H16 H 0.2557 0.3726 0.4083 0.054 Uiso 1 1 calc R
C41 C 0.3726(3) 0.1370(3) 0.5495(2) 0.0473(12) Uani 1 1 d .
H41 H 0.3634 0.1382 0.5878 0.057 Uiso 1 1 calc R
C48 C 0.7801(3) 0.1355(3) 0.2777(2) 0.0424(11) Uani 1 1 d .
H48 H 0.7970 0.1847 0.2643 0.051 Uiso 1 1 calc R
C117 C 0.8074(3) 0.4835(3) 0.13403(19) 0.0401(10) Uani 1 1 d .
C42 C 0.3047(3) 0.1493(3) 0.5054(2) 0.0481(12) Uani 1 1 d .
H42 H 0.2501 0.1596 0.5138 0.058 Uiso 1 1 calc R
C53 C 0.2932(4) -0.1183(4) 0.2727(2) 0.0623(14) Uani 1 1 d .
H53 H 0.2299 -0.1238 0.2573 0.075 Uiso 1 1 calc R
C47 C 0.8041(3) 0.0590(3) 0.2521(2) 0.0493(12) Uani 1 1 d .
H47 H 0.8348 0.0546 0.2212 0.059 Uiso 1 1 calc R
C52 C 0.3212(4) -0.1990(3) 0.2630(2) 0.0532(13) Uani 1 1 d .
H52 H 0.2764 -0.2583 0.2413 0.064 Uiso 1 1 calc R
C118 C 0.8307(3) 0.4047(3) 0.1329(2) 0.0483(12) Uani 1 1 d .
H118 H 0.8547 0.3762 0.1014 0.058 Uiso 1 1 calc R
C116 C 0.8217(3) 0.5233(3) 0.0885(2) 0.0439(11) Uani 1 1 d .
C46 C 0.7806(3) -0.0132(3) 0.2743(2) 0.0535(13) Uani 1 1 d .
H46 H 0.7974 -0.0662 0.2593 0.064 Uiso 1 1 calc R
C5 C 0.6748(4) 0.4365(4) 0.6569(2) 0.0715(17) Uani 1 1 d .
H5A H 0.7001 0.4278 0.6952 0.086 Uiso 1 1 calc R
H5B H 0.6778 0.5012 0.6684 0.086 Uiso 1 1 calc R
C106 C 0.6092(3) 0.2258(4) 0.0508(2) 0.0502(12) Uani 1 1 d .
C34 C 0.8198(4) 0.1116(4) 0.5444(3) 0.0774(18) Uani 1 1 d .
H34A H 0.7953 0.0474 0.5410 0.093 Uiso 1 1 calc R
H34B H 0.8881 0.1339 0.5638 0.093 Uiso 1 1 calc R
C54 C 0.3612(3) -0.0326(3) 0.3053(2) 0.0469(11) Uani 1 1 d .
H54 H 0.3432 0.0203 0.3111 0.056 Uiso 1 1 calc R
C102 C 0.6014(4) 0.1476(3) 0.1233(2) 0.0671(16) Uani 1 1 d .
H102 H 0.6142 0.1022 0.1374 0.080 Uiso 1 1 calc R
C100 C 0.5378(3) 0.1989(3) 0.20954(19) 0.0368(10) Uani 1 1 d .
C109 C 0.6926(5) 0.2698(6) -0.0971(3) 0.118(3) Uani 1 1 d .
H10A H 0.6755 0.2106 -0.1316 0.141 Uiso 1 1 calc R
H10B H 0.6563 0.3057 -0.1111 0.141 Uiso 1 1 calc R
C2 C 0.5879(3) 0.3812(2) 0.52486(18) 0.0304(9) Uani 1 1 d .
C7 C 0.6897(3) 0.3968(3) 0.54703(17) 0.0295(9) Uani 1 1 d .
F1 F 0.0875(2) 0.3529(2) 0.36773(13) 0.0681(8) Uani 1 1 d .
F2 F 0.1133(2) 0.3557(2) 0.27838(14) 0.0745(9) Uani 1 1 d .
F3 F -0.0145(4) 0.3739(6) 0.2995(2) 0.234(4) Uani 1 1 d .
F4 F 0.0033(5) 0.2372(4) 0.2784(2) 0.227(4) Uani 1 1 d .
B1 B 0.0477(4) 0.3322(5) 0.3063(3) 0.0587(16) Uani 1 1 d .
F11 F 0.5929(3) 0.7535(3) 0.21814(16) 0.1078(14) Uani 1 1 d .
F14 F 0.6469(3) 0.6447(3) 0.23936(16) 0.1162(15) Uani 1 1 d .
B2 B 0.6409(5) 0.7277(4) 0.2604(4) 0.0645(18) Uani 1 1 d .
C112 C 1.0315(5) 0.6493(5) 0.0443(3) 0.095(2) Uani 1 1 d .
H11E H 1.0234 0.5868 0.0166 0.114 Uiso 1 1 calc .
H11F H 1.0271 0.6441 0.0838 0.114 Uiso 1 1 calc .
C111 C 0.8707(6) 0.3018(6) -0.0572(4) 0.114(3) Uani 1 1 d .
H11G H 0.8617 0.2380 -0.0831 0.137 Uiso 1 1 calc .
H11H H 0.8637 0.3003 -0.0172 0.137 Uiso 1 1 calc .
C110 C 0.7922(5) 0.3191(6) -0.0836(3) 0.103(3) Uani 1 1 d .
H11E H 0.7995 0.3209 -0.1234 0.123 Uiso 1 1 calc R
H11F H 0.8013 0.3829 -0.0576 0.123 Uiso 1 1 calc R
F16 F 0.5706(6) 0.7024(6) 0.2938(4) 0.096(2) Uani 0.50 1 d P
F17 F 0.6785(6) 0.7844(3) 0.31600(19) 0.195(3) Uani 1 1 d .
F66 F 0.7296(5) 0.7633(5) 0.2416(4) 0.104(2) Uani 0.50 1 d P
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
N100 Cu1 N1 102.78(13) .
N100 Cu1 P2 119.89(10) .
N1 Cu1 P2 115.98(8) .
N100 Cu1 P1 119.28(10) .
N1 Cu1 P1 85.16(10) .
P2 Cu1 P1 108.54(4) .
N100 Cu1 Cu2 87.85(10) .
N1 Cu1 Cu2 136.81(9) .
P2 Cu1 Cu2 92.69(3) .
P1 Cu1 Cu2 54.12(3) .
N3 Cu2 N2 106.49(13) .
N3 Cu2 N200 100.36(13) .
N2 Cu2 N200 103.75(12) .
N3 Cu2 P1 148.17(9) .
N2 Cu2 P1 84.15(10) .
N200 Cu2 P1 106.16(10) .
N3 Cu2 Cu1 96.67(9) .
N2 Cu2 Cu1 134.75(9) .
N200 Cu2 Cu1 109.68(9) .
P1 Cu2 Cu1 58.05(3) .
C8 P1 C19 105.74(17) .
C8 P1 C1 90.09(17) .
C19 P1 C1 100.87(16) .
C8 P1 Cu2 96.82(13) .
C19 P1 Cu2 104.25(12) .
C1 P1 Cu2 150.97(12) .
C8 P1 Cu1 135.47(12) .
C19 P1 Cu1 118.37(13) .
C1 P1 Cu1 87.55(13) .
Cu2 P1 Cu1 67.83(4) .
C31 P2 C49 107.85(18) .
C31 P2 C38 91.42(18) .
C49 P2 C38 106.08(16) .
C31 P2 Cu1 110.17(11) .
C49 P2 Cu1 119.77(12) .
C38 P2 Cu1 117.63(12) .
C15 C14 N1 121.0(4) .
C15 C14 C1 124.7(4) .
N1 C14 C1 114.2(3) .
C13 N2 C9 119.3(4) .
C13 N2 Cu2 118.7(3) .
C9 N2 Cu2 122.0(3) .
C44 N3 C48 117.1(3) .
C44 N3 Cu2 122.1(3) .
C48 N3 Cu2 119.7(3) .
C43 N4 C39 119.4(3) .
C106 C104 C102 120.5(5) .
C116 C115 C114 178.3(6) .
C5 C4 C3 113.0(4) .
C106 C105 C103 122.0(4) .
C101 C103 C105 119.0(5) .
C108 C107 C106 177.8(7) .
C107 C108 C109 178.5(8) .
C112 C113 C114 129.5(7) .
C115 C114 C113 115.3(5) .
C50 C49 C54 118.0(4) .
C50 C49 P2 122.2(3) .
C54 C49 P2 119.8(3) .
N4 C39 C40 120.6(4) .
N4 C39 C38 114.2(3) .
C40 C39 C38 125.3(4) .
C2 C1 C14 130.1(3) .
C2 C1 P1 111.2(3) .
C14 C1 P1 118.5(3) .
C32 C31 C44 126.3(4) .
C32 C31 P2 109.5(3) .
C44 C31 P2 123.8(3) .
C37 C38 C39 132.0(4) .
C37 C38 P2 109.3(3) .
C39 C38 P2 118.6(3) .
C20 C19 C24 119.0(3) .
C20 C19 P1 122.0(3) .
C24 C19 P1 118.9(3) .
N3 C44 C45 121.5(4) .
N3 C44 C31 116.4(3) .
C45 C44 C31 122.0(3) .
C18 N1 C14 118.8(3) .
C18 N1 Cu1 123.9(3) .
C14 N1 Cu1 117.0(3) .
C7 C8 C9 130.8(3) .
C7 C8 P1 111.4(3) .
C9 C8 P1 117.5(3) .
N200 C123 C122 177.6(5) .
C123 N200 Cu2 177.0(3) .
C21 C22 C23 119.8(4) .
C5 C6 C7 113.6(4) .
C31 C32 C37 116.5(4) .
C31 C32 C33 123.7(4) .
C37 C32 C33 119.6(4) .
C46 C45 C44 120.7(4) .
C38 C37 C32 113.1(3) .
C38 C37 C36 125.6(4) .
C32 C37 C36 121.3(4) .
C49 C50 C51 120.1(4) .
C41 C40 C39 119.5(4) .
C22 C21 C20 121.2(4) .
C34 C33 C32 113.8(4) .
C100 N100 Cu1 163.6(4) .
C14 C15 C16 119.9(4) .
C122 C121 C119 118.9(4) .
C37 C36 C35 113.1(4) .
C103 C101 C102 120.1(4) .
C103 C101 C100 120.6(4) .
C102 C101 C100 119.2(4) .
N4 C43 C42 123.7(4) .
N2 C9 C10 120.8(4) .
N2 C9 C8 114.3(3) .
C10 C9 C8 124.9(4) .
C23 C24 C19 120.7(4) .
C121 C122 C120 119.9(3) .
C121 C122 C123 119.4(4) .
C120 C122 C123 120.6(4) .
N1 C18 C17 122.3(4) .
C11 C10 C9 118.6(4) .
C19 C20 C21 119.4(4) .
C18 C17 C16 119.9(4) .
C13 C12 C11 117.3(4) .
N2 C13 C12 123.5(4) .
C4 C3 C2 113.0(4) .
C10 C11 C12 120.4(4) .
C52 C51 C50 121.7(4) .
C24 C23 C22 119.8(4) .
C117 C119 C121 121.6(4) .
C122 C120 C118 120.7(4) .
C34 C35 C36 114.5(5) .
C17 C16 C15 118.0(4) .
C40 C41 C42 119.1(4) .
N3 C48 C47 124.5(4) .
C119 C117 C118 118.5(4) .
C119 C117 C116 120.5(4) .
C118 C117 C116 121.0(4) .
C43 C42 C41 117.7(4) .
C54 C53 C52 118.6(5) .
C48 C47 C46 117.0(4) .
C51 C52 C53 119.1(4) .
C120 C118 C117 120.4(4) .
C115 C116 C117 179.1(5) .
C45 C46 C47 119.2(4) .
C4 C5 C6 114.6(5) .
C105 C106 C104 119.0(4) .
C105 C106 C107 121.0(5) .
C104 C106 C107 119.9(5) .
C35 C34 C33 113.2(5) .
C53 C54 C49 122.5(4) .
C101 C102 C104 119.4(5) .
N100 C100 C101 177.9(5) .
C110 C109 C108 115.6(5) .
C1 C2 C7 113.9(3) .
C1 C2 C3 125.6(4) .
C7 C2 C3 120.4(3) .
C8 C7 C2 113.3(3) .
C8 C7 C6 125.9(4) .
C2 C7 C6 120.7(3) .
F3 B1 F2 110.4(6) .
F3 B1 F1 110.0(5) .
F2 B1 F1 111.5(5) .
F3 B1 F4 109.5(7) .
F2 B1 F4 107.9(6) .
F1 B1 F4 107.5(5) .
F17 B2 F14 124.5(6) .
F17 B2 F11 119.3(5) .
F14 B2 F11 116.1(6) .
F17 B2 F16 75.3(6) .
F14 B2 F16 94.6(5) .
F11 B2 F16 102.9(5) .
F17 B2 F66 92.2(6) .
F14 B2 F66 88.1(5) .
F11 B2 F66 87.7(5) .
F16 B2 F66 166.5(7) .
C113 C112 C111 135.1(6) 2_765
C110 C111 C112 129.9(6) 2_765
C111 C110 C109 130.4(7) .
B2 F16 F17 45.9(4) .
B2 F17 F16 58.7(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N100 1.999(3) .
Cu1 N1 2.038(3) .
Cu1 P2 2.2250(11) .
Cu1 P1 2.3889(12) .
Cu1 Cu2 2.6074(11) .
Cu2 N3 2.017(3) .
Cu2 N2 2.042(3) .
Cu2 N200 2.050(3) .
Cu2 P1 2.2814(11) .
P1 C8 1.793(4) .
P1 C19 1.810(3) .
P1 C1 1.811(4) .
P2 C31 1.806(4) .
P2 C49 1.819(4) .
P2 C38 1.829(4) .
C14 C15 1.361(5) .
C14 N1 1.361(5) .
C14 C1 1.476(5) .
N2 C13 1.343(5) .
N2 C9 1.354(5) .
N3 C44 1.351(4) .
N3 C48 1.353(5) .
N4 C43 1.319(5) .
N4 C39 1.346(5) .
C104 C106 1.372(6) .
C104 C102 1.395(6) .
C115 C116 1.183(5) .
C115 C114 1.456(5) .
C4 C5 1.453(7) .
C4 C3 1.499(6) .
C105 C106 1.343(7) .
C105 C103 1.393(6) .
C103 C101 1.368(6) .
C107 C108 1.170(6) .
C107 C106 1.450(6) .
C108 C109 1.493(7) .
C113 C112 1.327(9) .
C113 C114 1.466(9) .
C49 C50 1.376(5) .
C49 C54 1.401(6) .
C39 C40 1.402(5) .
C39 C38 1.424(5) .
C1 C2 1.351(5) .
C31 C32 1.335(5) .
C31 C44 1.480(5) .
C38 C37 1.370(5) .
C19 C20 1.376(5) .
C19 C24 1.391(5) .
C44 C45 1.362(5) .
N1 C18 1.340(5) .
C8 C7 1.368(5) .
C8 C9 1.466(5) .
C123 N200 1.140(4) .
C123 C122 1.432(5) .
C22 C21 1.357(6) .
C22 C23 1.373(6) .
C6 C5 1.508(6) .
C6 C7 1.511(5) .
C32 C37 1.469(5) .
C32 C33 1.526(6) .
C45 C46 1.360(6) .
C37 C36 1.493(5) .
C50 C51 1.396(6) .
C40 C41 1.366(6) .
C21 C20 1.379(5) .
C33 C34 1.503(6) .
N100 C100 1.149(5) .
C15 C16 1.401(6) .
C121 C122 1.374(5) .
C121 C119 1.395(5) .
C36 C35 1.537(7) .
C101 C102 1.377(7) .
C101 C100 1.422(5) .
C43 C42 1.370(6) .
C9 C10 1.403(5) .
C24 C23 1.366(5) .
C122 C120 1.379(6) .
C18 C17 1.359(6) .
C10 C11 1.391(6) .
C17 C16 1.372(6) .
C12 C13 1.379(6) .
C12 C11 1.392(6) .
C3 C2 1.502(5) .
C51 C52 1.354(6) .
C119 C117 1.377(6) .
C120 C118 1.379(5) .
C35 C34 1.444(8) .
C41 C42 1.407(6) .
C48 C47 1.358(6) .
C117 C118 1.382(6) .
C117 C116 1.424(5) .
C53 C54 1.365(6) .
C53 C52 1.422(7) .
C47 C46 1.401(6) .
C109 C110 1.441(8) .
C2 C7 1.460(5) .
F1 B1 1.348(6) .
F2 B1 1.335(6) .
F3 B1 1.297(8) .
F4 B1 1.373(8) .
F11 B2 1.342(7) .
F14 B2 1.297(6) .
B2 F17 1.252(8) .
B2 F16 1.490(9) .
B2 F66 1.530(9) .
C112 C111 1.417(10) 2_765
C111 C110 1.364(9) .
C111 C112 1.417(10) 2_765
F16 F17 1.687(10) .
