#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016152.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_7016152
loop_
_publ_author_name
'Hou, Ruobing'
'Huang, Ting-Hong'
'Wang, Xiu-Jian'
'Jiang, Xuan-Feng'
'Ni, Qing-Ling'
'Gui, Liu-Cheng'
'Fan, You-Jun'
'Tan, Yi-Liang'
_publ_section_title
;
 Synthesis, structural characterization and luminescent properties of a
 series of Cu(i) complexes based on polyphosphine ligands.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7551
_journal_page_last               7558
_journal_paper_doi               10.1039/c1dt10358j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C92 H80 B2 Cu2 F8 N6 O2 P4'
_chemical_formula_weight         1726.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.402(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.3858(4)
_cell_length_b                   16.0439(3)
_cell_length_c                   19.7920(3)
_cell_measurement_reflns_used    12059
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.4305
_cell_measurement_theta_min      2.7343
_cell_volume                     8371.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29931
_diffrn_reflns_theta_full        62.52
_diffrn_reflns_theta_max         62.52
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59676
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
?
;
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         13180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0671
_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)+(0.1327P)²+3.1985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2117
_reflns_number_gt                9932
_reflns_number_total             13180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10358j.txt
_cod_data_source_block           4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7016152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.43785(2) 0.19419(4) -0.16367(2) 0.04581(18) Uani 1 1 d . . .
Cu2 Cu -0.05958(2) 0.29672(5) -0.78561(3) 0.0637(2) Uani 1 1 d . . .
P1 P -0.37429(4) 0.10679(6) -0.18611(5) 0.0461(2) Uani 1 1 d . . .
P2 P -0.41347(4) 0.31501(6) -0.21177(4) 0.0442(2) Uani 1 1 d . . .
P3 P -0.11575(4) 0.40010(8) -0.76974(6) 0.0578(3) Uani 1 1 d . . .
P4 P -0.10560(4) 0.17799(8) -0.78212(5) 0.0560(3) Uani 1 1 d . . .
N1 N -0.33149(12) 0.2345(2) -0.26427(15) 0.0466(7) Uani 1 1 d . . .
N2 N -0.17507(14) 0.2723(2) -0.71573(17) 0.0571(9) Uani 1 1 d . . .
N3 N -0.51426(12) 0.1644(2) -0.16426(15) 0.0465(7) Uani 1 1 d . . .
N4 N -0.45354(13) 0.2276(2) -0.06470(15) 0.0463(7) Uani 1 1 d . . .
N5 N 0.0007(2) 0.3099(3) -0.8486(3) 0.1025(19) Uani 1 1 d . . .
N6 N 0.00006(19) 0.2973(3) -0.7111(3) 0.0917(15) Uani 1 1 d . . .
C1 C -0.30450(13) 0.2394(2) -0.32538(19) 0.0445(8) Uani 1 1 d . . .
C2 C -0.29098(15) 0.3147(3) -0.3548(2) 0.0495(9) Uani 1 1 d . . .
H2A H -0.2985 0.3646 -0.3334 0.059 Uiso 1 1 calc R . .
C3 C -0.26651(16) 0.3164(3) -0.4151(2) 0.0503(9) Uani 1 1 d . . .
H3A H -0.2579 0.3678 -0.4332 0.060 Uiso 1 1 calc R . .
C4 C -0.25434(14) 0.2446(2) -0.44992(19) 0.0466(9) Uani 1 1 d . . .
C5 C -0.26772(15) 0.1695(3) -0.4207(2) 0.0497(9) Uani 1 1 d . . .
H5A H -0.2601 0.1199 -0.4424 0.060 Uiso 1 1 calc R . .
C6 C -0.29233(16) 0.1666(3) -0.3596(2) 0.0498(9) Uani 1 1 d . . .
H6A H -0.3007 0.1152 -0.3414 0.060 Uiso 1 1 calc R . .
C7 C -0.23159(15) 0.2486(3) -0.5175(2) 0.0487(9) Uani 1 1 d . . .
C8 C -0.20389(16) 0.3180(3) -0.5370(2) 0.0569(10) Uani 1 1 d . . .
H8A H -0.1980 0.3611 -0.5063 0.068 Uiso 1 1 calc R . .
C9 C -0.18489(18) 0.3244(3) -0.6012(2) 0.0624(11) Uani 1 1 d . . .
H9A H -0.1660 0.3711 -0.6122 0.075 Uiso 1 1 calc R . .
C10 C -0.19354(15) 0.2621(3) -0.6496(2) 0.0518(9) Uani 1 1 d . . .
C11 C -0.22054(15) 0.1925(3) -0.6307(2) 0.0503(9) Uani 1 1 d . . .
H11A H -0.2262 0.1493 -0.6614 0.060 Uiso 1 1 calc R . .
C12 C -0.23939(16) 0.1864(3) -0.5657(2) 0.0520(9) Uani 1 1 d . . .
H12A H -0.2577 0.1393 -0.5545 0.062 Uiso 1 1 calc R . .
C13 C -0.31860(15) 0.1667(3) -0.2167(2) 0.0495(9) Uani 1 1 d . . .
H13A H -0.3001 0.1901 -0.1778 0.059 Uiso 1 1 calc R . .
H13B H -0.2961 0.1282 -0.2385 0.059 Uiso 1 1 calc R . .
C14 C -0.38281(15) 0.0291(3) -0.25262(19) 0.0509(9) Uani 1 1 d . . .
C15 C -0.39468(16) 0.0567(3) -0.3180(2) 0.0541(10) Uani 1 1 d . . .
H15A H -0.3988 0.1135 -0.3259 0.065 Uiso 1 1 calc R . .
C16 C -0.40044(18) 0.0013(3) -0.3714(2) 0.0643(11) Uani 1 1 d . . .
H16A H -0.4071 0.0209 -0.4151 0.077 Uiso 1 1 calc R . .
C17 C -0.3963(2) -0.0834(3) -0.3592(2) 0.0738(14) Uani 1 1 d . . .
H17A H -0.4008 -0.1210 -0.3947 0.089 Uiso 1 1 calc R . .
C18 C -0.3855(2) -0.1118(3) -0.2950(3) 0.0744(13) Uani 1 1 d . . .
H18A H -0.3833 -0.1688 -0.2870 0.089 Uiso 1 1 calc R . .
C19 C -0.37783(19) -0.0565(3) -0.2419(2) 0.0619(11) Uani 1 1 d . . .
H19A H -0.3693 -0.0765 -0.1988 0.074 Uiso 1 1 calc R . .
C20 C -0.34429(16) 0.0510(3) -0.1153(2) 0.0530(10) Uani 1 1 d . . .
C21 C -0.29637(19) 0.0153(3) -0.1188(3) 0.0708(13) Uani 1 1 d . . .
H21A H -0.2795 0.0171 -0.1590 0.085 Uiso 1 1 calc R . .
C22 C -0.2739(2) -0.0228(4) -0.0627(3) 0.0798(14) Uani 1 1 d . . .
H22A H -0.2420 -0.0469 -0.0654 0.096 Uiso 1 1 calc R . .
C23 C -0.2987(2) -0.0253(3) -0.0018(3) 0.0755(14) Uani 1 1 d . . .
H23A H -0.2833 -0.0504 0.0361 0.091 Uiso 1 1 calc R . .
C24 C -0.3448(2) 0.0086(3) 0.0016(2) 0.0704(13) Uani 1 1 d . . .
H24A H -0.3615 0.0056 0.0419 0.084 Uiso 1 1 calc R . .
C25 C -0.36838(19) 0.0481(3) -0.0535(2) 0.0593(11) Uani 1 1 d . . .
H25A H -0.4000 0.0727 -0.0495 0.071 Uiso 1 1 calc R . .
C26 C -0.34538(15) 0.3113(2) -0.2301(2) 0.0484(9) Uani 1 1 d . . .
H26A H -0.3373 0.3585 -0.2584 0.058 Uiso 1 1 calc R . .
H26B H -0.3254 0.3161 -0.1881 0.058 Uiso 1 1 calc R . .
C27 C -0.44723(15) 0.3565(3) -0.28736(18) 0.0493(9) Uani 1 1 d . . .
C28 C -0.42693(19) 0.4116(3) -0.3322(2) 0.0637(11) Uani 1 1 d . . .
H28A H -0.3929 0.4265 -0.3273 0.076 Uiso 1 1 calc R . .
C29 C -0.4569(2) 0.4449(4) -0.3847(3) 0.0769(14) Uani 1 1 d . . .
H29A H -0.4431 0.4827 -0.4144 0.092 Uiso 1 1 calc R . .
C30 C -0.5074(2) 0.4220(4) -0.3927(2) 0.0751(15) Uani 1 1 d . . .
H30A H -0.5275 0.4442 -0.4280 0.090 Uiso 1 1 calc R . .
C31 C -0.52762(19) 0.3668(3) -0.3489(2) 0.0689(13) Uani 1 1 d . . .
H31A H -0.5615 0.3515 -0.3543 0.083 Uiso 1 1 calc R . .
C32 C -0.49791(17) 0.3338(3) -0.2967(2) 0.0605(11) Uani 1 1 d . . .
H32A H -0.5119 0.2957 -0.2673 0.073 Uiso 1 1 calc R . .
C33 C -0.41580(17) 0.4040(3) -0.15374(18) 0.0496(9) Uani 1 1 d . . .
C34 C -0.46170(17) 0.4167(3) -0.12311(18) 0.0522(10) Uani 1 1 d . . .
H34A H -0.4894 0.3827 -0.1341 0.063 Uiso 1 1 calc R . .
C35 C -0.46608(19) 0.4803(3) -0.07617(19) 0.0606(12) Uani 1 1 d . . .
H35A H -0.4970 0.4897 -0.0565 0.073 Uiso 1 1 calc R . .
C36 C -0.4251(2) 0.5293(3) -0.0587(2) 0.0667(13) Uani 1 1 d . . .
H36A H -0.4281 0.5706 -0.0260 0.080 Uiso 1 1 calc R . .
C37 C -0.3792(2) 0.5183(3) -0.0889(2) 0.0667(12) Uani 1 1 d . . .
H37A H -0.3517 0.5522 -0.0771 0.080 Uiso 1 1 calc R . .
C38 C -0.37474(17) 0.4558(3) -0.1372(2) 0.0571(10) Uani 1 1 d . . .
H38A H -0.3443 0.4487 -0.1584 0.068 Uiso 1 1 calc R . .
C39 C -0.42257(18) 0.2590(3) -0.01672(19) 0.0542(10) Uani 1 1 d . . .
C40 C -0.4411(2) 0.2890(3) 0.0443(2) 0.0638(12) Uani 1 1 d . . .
H40A H -0.4187 0.3105 0.0774 0.077 Uiso 1 1 calc R . .
C41 C -0.4912(2) 0.2867(3) 0.0548(2) 0.0680(14) Uani 1 1 d . . .
H41A H -0.5031 0.3070 0.0952 0.082 Uiso 1 1 calc R . .
C42 C -0.52586(18) 0.2540(3) 0.00543(19) 0.0565(11) Uani 1 1 d . . .
C43 C -0.5789(2) 0.2468(3) 0.0126(2) 0.0642(12) Uani 1 1 d . . .
H43A H -0.5930 0.2664 0.0519 0.077 Uiso 1 1 calc R . .
C44 C -0.60920(19) 0.2125(3) -0.0356(2) 0.0628(12) Uani 1 1 d . . .
H44A H -0.6437 0.2074 -0.0288 0.075 Uiso 1 1 calc R . .
C45 C -0.58917(16) 0.1834(3) -0.0978(2) 0.0524(10) Uani 1 1 d . . .
C46 C -0.61876(17) 0.1486(3) -0.1509(2) 0.0618(11) Uani 1 1 d . . .
H46A H -0.6537 0.1438 -0.1476 0.074 Uiso 1 1 calc R . .
C47 C -0.59604(17) 0.1218(3) -0.2076(2) 0.0604(11) Uani 1 1 d . . .
H47A H -0.6155 0.0980 -0.2428 0.072 Uiso 1 1 calc R . .
C48 C -0.54315(16) 0.1300(3) -0.21295(19) 0.0545(10) Uani 1 1 d . . .
C49 C -0.50416(16) 0.2245(2) -0.05454(17) 0.0466(9) Uani 1 1 d . . .
C50 C -0.53659(16) 0.1902(2) -0.10650(18) 0.0466(9) Uani 1 1 d . . .
C51 C -0.36758(18) 0.2635(3) -0.0285(2) 0.0644(11) Uani 1 1 d . . .
H51A H -0.3612 0.2406 -0.0722 0.097 Uiso 1 1 calc R . .
H51B H -0.3492 0.2321 0.0058 0.097 Uiso 1 1 calc R . .
H51C H -0.3567 0.3206 -0.0268 0.097 Uiso 1 1 calc R . .
C52 C -0.51747(18) 0.0980(3) -0.2738(2) 0.0651(12) Uani 1 1 d . . .
H52A H -0.4817 0.1086 -0.2688 0.098 Uiso 1 1 calc R . .
H52B H -0.5311 0.1257 -0.3135 0.098 Uiso 1 1 calc R . .
H52C H -0.5232 0.0391 -0.2780 0.098 Uiso 1 1 calc R . .
C53 C -0.17766(16) 0.3539(3) -0.7470(2) 0.0597(11) Uani 1 1 d . . .
H53A H -0.1938 0.3918 -0.7163 0.072 Uiso 1 1 calc R . .
H53B H -0.1993 0.3502 -0.7877 0.072 Uiso 1 1 calc R . .
C54 C -0.10095(19) 0.4772(3) -0.7039(2) 0.0659(12) Uani 1 1 d . . .
C55 C -0.1376(2) 0.5295(3) -0.6780(3) 0.0768(14) Uani 1 1 d . . .
H55A H -0.1714 0.5233 -0.6925 0.092 Uiso 1 1 calc R . .
C56 C -0.1244(3) 0.5899(4) -0.6316(3) 0.096(2) Uani 1 1 d . . .
H56A H -0.1489 0.6253 -0.6152 0.115 Uiso 1 1 calc R . .
C57 C -0.0744(4) 0.5976(5) -0.6096(3) 0.106(2) Uani 1 1 d . . .
H57A H -0.0652 0.6384 -0.5780 0.127 Uiso 1 1 calc R . .
C58 C -0.0385(3) 0.5467(5) -0.6334(4) 0.109(2) Uani 1 1 d . . .
H58A H -0.0051 0.5514 -0.6172 0.131 Uiso 1 1 calc R . .
C59 C -0.0516(2) 0.4871(4) -0.6822(3) 0.0830(15) Uani 1 1 d . . .
H59A H -0.0266 0.4538 -0.7001 0.100 Uiso 1 1 calc R . .
C60 C -0.13500(18) 0.4651(3) -0.8422(2) 0.0666(12) Uani 1 1 d . . .
C61 C -0.1542(2) 0.4235(4) -0.9001(3) 0.0828(15) Uani 1 1 d . . .
H61A H -0.1577 0.3659 -0.9002 0.099 Uiso 1 1 calc R . .
C62 C -0.1678(3) 0.4697(5) -0.9574(3) 0.0963(19) Uani 1 1 d . . .
H62A H -0.1817 0.4434 -0.9957 0.116 Uiso 1 1 calc R . .
C63 C -0.1606(2) 0.5552(5) -0.9572(3) 0.099(2) Uani 1 1 d . . .
H63A H -0.1698 0.5859 -0.9956 0.119 Uiso 1 1 calc R . .
C64 C -0.1407(3) 0.5941(4) -0.9024(3) 0.0908(17) Uani 1 1 d . . .
H64A H -0.1355 0.6514 -0.9037 0.109 Uiso 1 1 calc R . .
C65 C -0.1278(2) 0.5505(4) -0.8442(3) 0.0789(14) Uani 1 1 d . . .
H65A H -0.1143 0.5784 -0.8063 0.095 Uiso 1 1 calc R . .
C66 C -0.17205(16) 0.2025(3) -0.7617(2) 0.0539(10) Uani 1 1 d . . .
H66A H -0.1914 0.2152 -0.8032 0.065 Uiso 1 1 calc R . .
H66B H -0.1872 0.1538 -0.7415 0.065 Uiso 1 1 calc R . .
C67 C -0.08215(16) 0.1104(3) -0.7131(2) 0.0580(10) Uani 1 1 d . . .
C68 C -0.1121(2) 0.0744(4) -0.6666(3) 0.0805(15) Uani 1 1 d . . .
H68A H -0.1471 0.0798 -0.6712 0.097 Uiso 1 1 calc R . .
C69 C -0.0909(3) 0.0305(4) -0.6133(3) 0.096(2) Uani 1 1 d . . .
H69A H -0.1116 0.0062 -0.5819 0.115 Uiso 1 1 calc R . .
C70 C -0.0391(3) 0.0222(4) -0.6061(3) 0.0871(17) Uani 1 1 d . . .
H70A H -0.0246 -0.0062 -0.5691 0.105 Uiso 1 1 calc R . .
C71 C -0.0093(2) 0.0553(4) -0.6528(3) 0.0893(17) Uani 1 1 d . . .
H71A H 0.0257 0.0481 -0.6490 0.107 Uiso 1 1 calc R . .
C72 C -0.03067(19) 0.0996(4) -0.7064(3) 0.0742(13) Uani 1 1 d . . .
H72A H -0.0099 0.1225 -0.7384 0.089 Uiso 1 1 calc R . .
C73 C -0.11672(17) 0.1052(3) -0.8530(2) 0.0600(11) Uani 1 1 d . . .
C74 C -0.1529(2) 0.0433(4) -0.8503(3) 0.0725(13) Uani 1 1 d . . .
H74A H -0.1720 0.0383 -0.8121 0.087 Uiso 1 1 calc R . .
C75 C -0.1610(2) -0.0118(4) -0.9041(3) 0.0790(14) Uani 1 1 d . . .
H75A H -0.1857 -0.0530 -0.9018 0.095 Uiso 1 1 calc R . .
C76 C -0.1331(2) -0.0056(4) -0.9595(3) 0.0774(14) Uani 1 1 d . . .
H76A H -0.1381 -0.0431 -0.9950 0.093 Uiso 1 1 calc R . .
C77 C -0.0978(2) 0.0552(4) -0.9635(2) 0.0822(16) Uani 1 1 d . . .
H77A H -0.0790 0.0593 -1.0021 0.099 Uiso 1 1 calc R . .
C78 C -0.0891(2) 0.1124(3) -0.9103(2) 0.0705(13) Uani 1 1 d . . .
H78A H -0.0650 0.1544 -0.9138 0.085 Uiso 1 1 calc R . .
C79 C -0.0011(5) 0.3171(4) -0.9145(5) 0.135(4) Uani 1 1 d . . .
C80 C 0.0456(6) 0.3209(6) -0.9507(8) 0.197(8) Uani 1 1 d . . .
H80A H 0.0452 0.3266 -0.9975 0.237 Uiso 1 1 calc R . .
C81 C 0.0921(7) 0.3157(7) -0.9119(13) 0.269(14) Uani 1 1 d . . .
H81A H 0.1226 0.3142 -0.9338 0.323 Uiso 1 1 calc R . .
C82 C 0.0925(2) 0.3130(4) -0.8415(5) 0.183(7) Uani 1 1 d G . .
C83 C 0.13775(15) 0.3154(4) -0.8029(7) 0.274(15) Uani 1 1 d G . .
H83A H 0.1685 0.3191 -0.8239 0.329 Uiso 1 1 calc R . .
C84 C 0.13697(16) 0.3123(4) -0.7327(6) 0.287(16) Uani 1 1 d G . .
H84A H 0.1672 0.3139 -0.7069 0.344 Uiso 1 1 calc R . .
C85 C 0.0910(2) 0.3068(4) -0.7012(5) 0.175(7) Uani 1 1 d G . .
C86 C 0.0876(6) 0.3077(7) -0.6306(11) 0.217(10) Uani 1 1 d . . .
H86A H 0.1168 0.3129 -0.6031 0.260 Uiso 1 1 calc R . .
C87 C 0.0416(5) 0.3010(5) -0.6022(7) 0.169(6) Uani 1 1 d . . .
H87A H 0.0399 0.3010 -0.5553 0.202 Uiso 1 1 calc R . .
C88 C -0.0038(4) 0.2941(4) -0.6429(5) 0.120(3) Uani 1 1 d . . .
C89 C 0.04579(15) 0.3044(3) -0.7399(4) 0.116(3) Uani 1 1 d G . .
C90 C 0.04657(15) 0.3075(3) -0.8100(4) 0.122(3) Uani 1 1 d G . .
C91 C -0.0503(5) 0.3291(6) -0.9499(4) 0.158(5) Uani 1 1 d . . .
H91A H -0.0768 0.3245 -0.9183 0.237 Uiso 1 1 calc R . .
H91B H -0.0550 0.2874 -0.9844 0.237 Uiso 1 1 calc R . .
H91C H -0.0515 0.3834 -0.9703 0.237 Uiso 1 1 calc R . .
C92 C -0.0547(4) 0.2870(5) -0.6143(3) 0.114(2) Uani 1 1 d . . .
H92A H -0.0800 0.2831 -0.6505 0.171 Uiso 1 1 calc R . .
H92B H -0.0611 0.3353 -0.5874 0.171 Uiso 1 1 calc R . .
H92C H -0.0559 0.2379 -0.5866 0.171 Uiso 1 1 calc R . .
B1 B -0.2715(2) -0.0440(4) -0.7603(4) 0.0753(16) Uani 1 1 d . . .
B2 B -0.2243(5) 0.7653(8) -1.0183(11) 0.167(6) Uani 1 1 d . . .
F1 F -0.24686(17) -0.0912(3) -0.8053(3) 0.1438(18) Uani 1 1 d . . .
F2 F -0.23940(16) 0.0118(3) -0.7281(2) 0.1197(14) Uani 1 1 d . . .
F3 F -0.29172(15) -0.0983(3) -0.7128(2) 0.1198(14) Uani 1 1 d . . .
F4 F -0.30943(13) -0.0028(2) -0.7912(2) 0.1055(11) Uani 1 1 d . . .
F5 F -0.2275(6) 0.6881(5) -1.0312(7) 0.321(7) Uani 1 1 d . . .
F6 F -0.1859(4) 0.7888(8) -0.9979(5) 0.267(6) Uani 1 1 d . . .
F7 F -0.2637(4) 0.7871(6) -0.9927(10) 0.434(13) Uani 1 1 d . . .
F8 F -0.2280(6) 0.7965(8) -1.0889(9) 0.349(9) Uani 1 1 d . . .
O1 O -0.2389(4) 0.5285(5) -1.0876(5) 0.208(4) Uani 1 1 d . . .
O2 O -0.6562(3) 0.2534(4) 0.1527(3) 0.159(2) 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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
N3 Cu1 N4 80.40(12) . . ?
N3 Cu1 P1 126.15(10) . . ?
N4 Cu1 P1 121.66(10) . . ?
N3 Cu1 P2 119.24(10) . . ?
N4 Cu1 P2 104.22(9) . . ?
P1 Cu1 P2 102.93(4) . . ?
N5 Cu2 N6 81.5(3) . . ?
N5 Cu2 P3 122.27(15) . . ?
N6 Cu2 P3 112.00(15) . . ?
N5 Cu2 P4 122.08(15) . . ?
N6 Cu2 P4 111.56(15) . . ?
P3 Cu2 P4 104.97(5) . . ?
C20 P1 C14 104.91(19) . . ?
C20 P1 C13 100.35(19) . . ?
C14 P1 C13 101.06(17) . . ?
C20 P1 Cu1 117.42(14) . . ?
C14 P1 Cu1 120.02(14) . . ?
C13 P1 Cu1 110.19(13) . . ?
C27 P2 C33 101.54(18) . . ?
C27 P2 C26 107.10(18) . . ?
C33 P2 C26 101.93(19) . . ?
C27 P2 Cu1 121.14(14) . . ?
C33 P2 Cu1 112.65(13) . . ?
C26 P2 Cu1 110.52(13) . . ?
C54 P3 C60 102.6(2) . . ?
C54 P3 C53 105.0(2) . . ?
C60 P3 C53 101.5(2) . . ?
C54 P3 Cu2 118.37(18) . . ?
C60 P3 Cu2 118.23(17) . . ?
C53 P3 Cu2 109.20(16) . . ?
C67 P4 C73 103.3(2) . . ?
C67 P4 C66 104.80(19) . . ?
C73 P4 C66 100.2(2) . . ?
C67 P4 Cu2 110.89(16) . . ?
C73 P4 Cu2 125.47(15) . . ?
C66 P4 Cu2 109.97(15) . . ?
C1 N1 C26 119.2(3) . . ?
C1 N1 C13 118.2(3) . . ?
C26 N1 C13 112.6(3) . . ?
C10 N2 C66 121.3(4) . . ?
C10 N2 C53 118.9(4) . . ?
C66 N2 C53 115.7(3) . . ?
C48 N3 C50 118.6(3) . . ?
C48 N3 Cu1 129.1(3) . . ?
C50 N3 Cu1 112.2(3) . . ?
C39 N4 C49 119.2(3) . . ?
C39 N4 Cu1 129.0(3) . . ?
C49 N4 Cu1 111.3(2) . . ?
C79 N5 C90 122.7(7) . . ?
C79 N5 Cu2 127.7(7) . . ?
C90 N5 Cu2 109.6(5) . . ?
C88 N6 C89 121.6(7) . . ?
C88 N6 Cu2 127.5(6) . . ?
C89 N6 Cu2 110.8(5) . . ?
C2 C1 C6 117.1(3) . . ?
C2 C1 N1 123.1(3) . . ?
C6 C1 N1 119.8(3) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 122.6(4) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C5 C4 C3 116.5(3) . . ?
C5 C4 C7 122.1(4) . . ?
C3 C4 C7 121.3(4) . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C1 C6 C5 121.1(4) . . ?
C1 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C12 C7 C8 116.5(4) . . ?
C12 C7 C4 122.1(4) . . ?
C8 C7 C4 121.3(4) . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C11 C10 C9 117.5(4) . . ?
C11 C10 N2 122.7(4) . . ?
C9 C10 N2 119.7(4) . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C7 C12 C11 122.1(4) . . ?
C7 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
N1 C13 P1 115.0(3) . . ?
N1 C13 H13A 108.5 . . ?
P1 C13 H13A 108.5 . . ?
N1 C13 H13B 108.5 . . ?
P1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C19 118.1(4) . . ?
C15 C14 P1 118.1(3) . . ?
C19 C14 P1 123.7(3) . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C14 120.3(4) . . ?
C18 C19 H19A 119.8 . . ?
C14 C19 H19A 119.8 . . ?
C21 C20 C25 118.3(4) . . ?
C21 C20 P1 122.2(3) . . ?
C25 C20 P1 119.4(3) . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C24 C23 C22 119.5(5) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C23 C24 C25 121.8(4) . . ?
C23 C24 H24A 119.1 . . ?
C25 C24 H24A 119.1 . . ?
C24 C25 C20 119.8(5) . . ?
C24 C25 H25A 120.1 . . ?
C20 C25 H25A 120.1 . . ?
N1 C26 P2 112.5(3) . . ?
N1 C26 H26A 109.1 . . ?
P2 C26 H26A 109.1 . . ?
N1 C26 H26B 109.1 . . ?
P2 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C32 118.7(4) . . ?
C28 C27 P2 124.8(3) . . ?
C32 C27 P2 116.4(3) . . ?
C27 C28 C29 120.3(5) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 120.0(5) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 120.1(5) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C31 C32 C27 120.8(5) . . ?
C31 C32 H32A 119.6 . . ?
C27 C32 H32A 119.6 . . ?
C34 C33 C38 119.4(4) . . ?
C34 C33 P2 116.1(3) . . ?
C38 C33 P2 124.4(3) . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C35 C36 C37 120.8(4) . . ?
C35 C36 H36A 119.6 . . ?
C37 C36 H36A 119.6 . . ?
C36 C37 C38 119.3(5) . . ?
C36 C37 H37A 120.3 . . ?
C38 C37 H37A 120.3 . . ?
C37 C38 C33 120.2(4) . . ?
C37 C38 H38A 119.9 . . ?
C33 C38 H38A 119.9 . . ?
N4 C39 C40 121.3(4) . . ?
N4 C39 C51 119.0(4) . . ?
C40 C39 C51 119.8(4) . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C40 C41 C42 120.9(4) . . ?
C40 C41 H41A 119.5 . . ?
C42 C41 H41A 119.5 . . ?
C41 C42 C43 125.1(4) . . ?
C41 C42 C49 115.5(4) . . ?
C43 C42 C49 119.4(4) . . ?
C44 C43 C42 121.7(4) . . ?
C44 C43 H43A 119.2 . . ?
C42 C43 H43A 119.2 . . ?
C43 C44 C45 120.9(4) . . ?
C43 C44 H44A 119.5 . . ?
C45 C44 H44A 119.5 . . ?
C46 C45 C50 117.4(4) . . ?
C46 C45 C44 124.0(4) . . ?
C50 C45 C44 118.6(4) . . ?
C47 C46 C45 119.6(4) . . ?
C47 C46 H46A 120.2 . . ?
C45 C46 H46A 120.2 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 H47A 119.9 . . ?
C48 C47 H47A 119.9 . . ?
N3 C48 C47 121.7(4) . . ?
N3 C48 C52 117.5(4) . . ?
C47 C48 C52 120.7(4) . . ?
N4 C49 C50 118.2(3) . . ?
N4 C49 C42 122.9(4) . . ?
C50 C49 C42 118.8(4) . . ?
N3 C50 C45 122.6(4) . . ?
N3 C50 C49 117.0(4) . . ?
C45 C50 C49 120.5(3) . . ?
C39 C51 H51A 109.5 . . ?
C39 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C39 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N2 C53 P3 115.8(3) . . ?
N2 C53 H53A 108.3 . . ?
P3 C53 H53A 108.3 . . ?
N2 C53 H53B 108.3 . . ?
P3 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
C59 C54 C55 119.0(5) . . ?
C59 C54 P3 118.4(4) . . ?
C55 C54 P3 122.5(4) . . ?
C56 C55 C54 120.7(6) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C55 C56 C57 119.3(7) . . ?
C55 C56 H56A 120.4 . . ?
C57 C56 H56A 120.4 . . ?
C58 C57 C56 120.7(6) . . ?
C58 C57 H57A 119.6 . . ?
C56 C57 H57A 119.6 . . ?
C57 C58 C59 120.1(7) . . ?
C57 C58 H58A 119.9 . . ?
C59 C58 H58A 119.9 . . ?
C54 C59 C58 120.2(7) . . ?
C54 C59 H59A 119.9 . . ?
C58 C59 H59A 119.9 . . ?
C65 C60 C61 119.6(5) . . ?
C65 C60 P3 123.5(4) . . ?
C61 C60 P3 116.7(4) . . ?
C62 C61 C60 119.0(6) . . ?
C62 C61 H61A 120.5 . . ?
C60 C61 H61A 120.5 . . ?
C63 C62 C61 119.7(6) . . ?
C63 C62 H62A 120.1 . . ?
C61 C62 H62A 120.1 . . ?
C64 C63 C62 120.8(6) . . ?
C64 C63 H63A 119.6 . . ?
C62 C63 H63A 119.6 . . ?
C63 C64 C65 121.0(6) . . ?
C63 C64 H64A 119.5 . . ?
C65 C64 H64A 119.5 . . ?
C64 C65 C60 119.7(6) . . ?
C64 C65 H65A 120.1 . . ?
C60 C65 H65A 120.1 . . ?
N2 C66 P4 112.2(3) . . ?
N2 C66 H66A 109.2 . . ?
P4 C66 H66A 109.2 . . ?
N2 C66 H66B 109.2 . . ?
P4 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C68 C67 C72 118.8(5) . . ?
C68 C67 P4 124.5(4) . . ?
C72 C67 P4 116.7(4) . . ?
C67 C68 C69 120.5(5) . . ?
C67 C68 H68A 119.7 . . ?
C69 C68 H68A 119.7 . . ?
C68 C69 C70 120.2(5) . . ?
C68 C69 H69A 119.9 . . ?
C70 C69 H69A 119.9 . . ?
C71 C70 C69 119.7(5) . . ?
C71 C70 H70A 120.1 . . ?
C69 C70 H70A 120.1 . . ?
C70 C71 C72 120.1(6) . . ?
C70 C71 H71A 120.0 . . ?
C72 C71 H71A 120.0 . . ?
C67 C72 C71 120.8(5) . . ?
C67 C72 H72A 119.6 . . ?
C71 C72 H72A 119.6 . . ?
C74 C73 C78 118.8(5) . . ?
C74 C73 P4 121.1(3) . . ?
C78 C73 P4 120.1(4) . . ?
C73 C74 C75 120.8(5) . . ?
C73 C74 H74A 119.6 . . ?
C75 C74 H74A 119.6 . . ?
C76 C75 C74 120.1(6) . . ?
C76 C75 H75A 120.0 . . ?
C74 C75 H75A 120.0 . . ?
C75 C76 C77 120.1(5) . . ?
C75 C76 H76A 120.0 . . ?
C77 C76 H76A 120.0 . . ?
C76 C77 C78 121.2(5) . . ?
C76 C77 H77A 119.4 . . ?
C78 C77 H77A 119.4 . . ?
C73 C78 C77 119.0(5) . . ?
C73 C78 H78A 120.5 . . ?
C77 C78 H78A 120.5 . . ?
N5 C79 C80 119.9(13) . . ?
N5 C79 C91 119.0(7) . . ?
C80 C79 C91 120.9(11) . . ?
C81 C80 C79 117.5(14) . . ?
C81 C80 H80A 121.3 . . ?
C79 C80 H80A 121.3 . . ?
C82 C81 C80 120.8(8) . . ?
C82 C81 H81A 119.6 . . ?
C80 C81 H81A 119.6 . . ?
C83 C82 C90 120.0 . . ?
C83 C82 C81 121.3(9) . . ?
C90 C82 C81 118.7(9) . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83A 120.0 . . ?
C84 C83 H83A 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84A 120.0 . . ?
C83 C84 H84A 120.0 . . ?
C89 C85 C84 120.0 . . ?
C89 C85 C86 117.3(8) . . ?
C84 C85 C86 122.7(8) . . ?
C87 C86 C85 120.4(9) . . ?
C87 C86 H86A 119.8 . . ?
C85 C86 H86A 119.8 . . ?
C86 C87 C88 121.0(13) . . ?
C86 C87 H87A 119.5 . . ?
C88 C87 H87A 119.5 . . ?
N6 C88 C87 117.6(11) . . ?
N6 C88 C92 119.3(6) . . ?
C87 C88 C92 123.0(10) . . ?
N6 C89 C90 118.1(5) . . ?
N6 C89 C85 121.8(5) . . ?
C90 C89 C85 120.0 . . ?
C89 C90 C82 120.0 . . ?
C89 C90 N5 119.7(4) . . ?
C82 C90 N5 120.2(4) . . ?
C79 C91 H91A 109.5 . . ?
C79 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C79 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C88 C92 H92A 109.5 . . ?
C88 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C88 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
F4 B1 F1 110.4(6) . . ?
F4 B1 F2 109.1(6) . . ?
F1 B1 F2 111.5(5) . . ?
F4 B1 F3 108.5(5) . . ?
F1 B1 F3 107.5(6) . . ?
F2 B1 F3 109.9(5) . . ?
F6 B2 F7 121(2) . . ?
F6 B2 F5 116.4(13) . . ?
F7 B2 F5 108.3(14) . . ?
F6 B2 F8 104.2(14) . . ?
F7 B2 F8 105.6(14) . . ?
F5 B2 F8 98.0(18) . . ?
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 N3 2.072(3) . ?
Cu1 N4 2.089(3) . ?
Cu1 P1 2.2445(11) . ?
Cu1 P2 2.2647(11) . ?
Cu2 N5 2.072(5) . ?
Cu2 N6 2.111(5) . ?
Cu2 P3 2.2550(14) . ?
Cu2 P4 2.2617(14) . ?
P1 C20 1.816(4) . ?
P1 C14 1.820(4) . ?
P1 C13 1.878(4) . ?
P2 C27 1.834(4) . ?
P2 C33 1.834(4) . ?
P2 C26 1.849(4) . ?
P3 C54 1.828(5) . ?
P3 C60 1.828(5) . ?
P3 C53 1.866(4) . ?
P4 C67 1.832(5) . ?
P4 C73 1.839(5) . ?
P4 C66 1.857(4) . ?
N1 C1 1.431(5) . ?
N1 C26 1.459(5) . ?
N1 C13 1.468(5) . ?
N2 C10 1.425(5) . ?
N2 C66 1.448(6) . ?
N2 C53 1.449(6) . ?
N3 C48 1.324(5) . ?
N3 C50 1.372(5) . ?
N4 C39 1.326(5) . ?
N4 C49 1.360(5) . ?
N5 C79 1.309(12) . ?
N5 C90 1.405(9) . ?
N6 C88 1.358(11) . ?
N6 C89 1.360(7) . ?
C1 C2 1.394(6) . ?
C1 C6 1.394(6) . ?
C2 C3 1.382(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.387(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.387(6) . ?
C4 C7 1.490(5) . ?
C5 C6 1.398(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.390(6) . ?
C7 C8 1.395(6) . ?
C8 C9 1.389(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.397(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.385(6) . ?
C11 C12 1.400(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.390(6) . ?
C14 C19 1.396(6) . ?
C15 C16 1.384(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.384(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.369(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.384(7) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.393(7) . ?
C20 C25 1.403(6) . ?
C21 C22 1.379(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.397(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.337(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.386(7) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.376(6) . ?
C27 C32 1.391(6) . ?
C28 C29 1.386(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.384(8) . ?
C29 H29A 0.9300 . ?
C30 C31 1.363(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.377(7) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.392(6) . ?
C33 C38 1.394(6) . ?
C34 C35 1.388(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.370(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.383(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.394(6) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.407(6) . ?
C39 C51 1.481(7) . ?
C40 C41 1.347(8) . ?
C40 H40A 0.9300 . ?
C41 C42 1.411(7) . ?
C41 H41A 0.9300 . ?
C42 C43 1.416(7) . ?
C42 C49 1.421(5) . ?
C43 C44 1.339(7) . ?
C43 H43A 0.9300 . ?
C44 C45 1.437(6) . ?
C44 H44A 0.9300 . ?
C45 C46 1.399(7) . ?
C45 C50 1.409(6) . ?
C46 C47 1.363(6) . ?
C46 H46A 0.9300 . ?
C47 C48 1.410(6) . ?
C47 H47A 0.9300 . ?
C48 C52 1.497(6) . ?
C49 C50 1.421(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C59 1.363(8) . ?
C54 C55 1.394(7) . ?
C55 C56 1.371(8) . ?
C55 H55A 0.9300 . ?
C56 C57 1.379(11) . ?
C56 H56A 0.9300 . ?
C57 C58 1.349(11) . ?
C57 H57A 0.9300 . ?
C58 C59 1.392(9) . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9300 . ?
C60 C65 1.385(8) . ?
C60 C61 1.402(8) . ?
C61 C62 1.389(8) . ?
C61 H61A 0.9300 . ?
C62 C63 1.383(10) . ?
C62 H62A 0.9300 . ?
C63 C64 1.341(9) . ?
C63 H63A 0.9300 . ?
C64 C65 1.379(8) . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.365(7) . ?
C67 C72 1.370(7) . ?
C68 C69 1.369(8) . ?
C68 H68A 0.9300 . ?
C69 C70 1.375(9) . ?
C69 H69A 0.9300 . ?
C70 C71 1.347(9) . ?
C70 H70A 0.9300 . ?
C71 C72 1.377(8) . ?
C71 H71A 0.9300 . ?
C72 H72A 0.9300 . ?
C73 C74 1.380(7) . ?
C73 C78 1.380(6) . ?
C74 C75 1.394(7) . ?
C74 H74A 0.9300 . ?
C75 C76 1.352(8) . ?
C75 H75A 0.9300 . ?
C76 C77 1.353(8) . ?
C76 H76A 0.9300 . ?
C77 C78 1.408(8) . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
C79 C80 1.454(12) . ?
C79 C91 1.461(15) . ?
C80 C81 1.42(3) . ?
C80 H80A 0.9300 . ?
C81 C82 1.39(3) . ?
C81 H81A 0.9300 . ?
C82 C83 1.3900 . ?
C82 C90 1.3900 . ?
C83 C84 1.3900 . ?
C83 H83A 0.9300 . ?
C84 C85 1.3900 . ?
C84 H84A 0.9300 . ?
C85 C89 1.3900 . ?
C85 C86 1.40(2) . ?
C86 C87 1.36(2) . ?
C86 H86A 0.9300 . ?
C87 C88 1.421(12) . ?
C87 H87A 0.9300 . ?
C88 C92 1.483(13) . ?
C89 C90 1.3900 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
B1 F4 1.327(8) . ?
B1 F1 1.356(8) . ?
B1 F2 1.371(8) . ?
B1 F3 1.403(7) . ?
B2 F6 1.139(17) . ?
B2 F7 1.224(14) . ?
B2 F5 1.267(16) . ?
B2 F8 1.48(2) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.266 0.130 0.335 131 31 ' '
2 0.734 -0.131 0.665 131 30 ' '
3 0.266 0.369 0.835 131 31 ' '
4 0.734 0.631 0.165 131 31 ' '
