#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/94/7009420.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_7009420
loop_
_publ_author_name
'Alcock, Nathaniel W.'
'Barker, Philip R.'
'Haider, Johanna M.'
'Hannon, Michael J.'
'Painting, Claire L.'
'Pikramenou, Zoe'
'Plummer, Edward A.'
'Rissanen, Kari'
'Saarenketo, Pauli'
_publ_section_title
;
 Red and blue luminescent metallo-supramolecular coordination polymers
 assembled through π--π interactions †
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1447
_journal_paper_doi               10.1039/b000871k
_journal_year                    2000
_chemical_formula_sum            'C58.5 H46 Cu F12 N7 O2.5 P2'
_chemical_formula_weight         1240.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.304(2)
_cell_length_b                   17.2230(10)
_cell_length_c                   16.6490(10)
_cell_measurement_temperature    173(2)
_cell_volume                     11475.8(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_av_sigmaI/netI    0.1806
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32236
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.8798
_exptl_absorpt_correction_T_min  0.8798
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.750
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         13541
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.377
_refine_ls_R_factor_all          0.2670
_refine_ls_R_factor_gt           0.1542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3900
_refine_ls_wR_factor_ref         0.4410
_reflns_number_gt                6103
_reflns_number_total             13541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000871k.txt
_cod_data_source_block           mh002
_cod_original_cell_volume        11475.8(11)
_cod_original_formula_sum        'C58.50 H46 Cu F12 N7 O2.50 P2'
_cod_database_code               7009420
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 -0.86706(3) -0.24025(6) -0.14545(7) 0.0359(4) Uani 1 1 d . . .
P1 P -1.0000 0.0000 0.0000 0.0341(8) Uani 1 2 d S . .
P2 P -1.0000 -0.5000 -0.5000 0.0388(9) Uani 1 2 d S . .
F1 F -0.96386(14) 0.0218(3) -0.0059(4) 0.0496(15) Uani 1 1 d . . .
F2 F -0.98518(15) -0.0783(3) 0.0492(4) 0.0549(16) Uani 1 1 d . . .
F3 F -1.00866(17) -0.0451(4) -0.0873(4) 0.0616(18) Uani 1 1 d . . .
F4 F -0.96391(15) -0.5208(4) -0.4325(4) 0.0582(17) Uani 1 1 d . . .
F5 F -1.00574(17) -0.4370(4) -0.4366(4) 0.0608(18) Uani 1 1 d . . .
F6 F -0.98305(16) -0.4354(4) -0.5412(4) 0.0604(17) Uani 1 1 d . . .
N1A N -0.8261(2) -0.2924(5) -0.0348(6) 0.053(2) Uani 1 1 d . . .
N1B N -0.83409(19) -0.1976(4) -0.2024(5) 0.0377(19) Uani 1 1 d . . .
N8A N -0.86842(18) -0.3538(4) -0.1733(5) 0.0310(17) Uani 1 1 d . . .
N8B N -0.86789(17) -0.1315(4) -0.1223(5) 0.0313(17) Uani 1 1 d . . .
N14A N -0.90777(19) -0.2476(4) -0.2742(5) 0.0360(18) Uani 1 1 d . . .
N14B N -0.9019(2) -0.2393(4) -0.0819(5) 0.0371(18) Uani 1 1 d . . .
C2A C -0.8066(4) -0.2555(7) 0.0359(9) 0.076(4) Uani 1 1 d . . .
H2A H -0.8092 -0.2013 0.0421 0.091 Uiso 1 1 calc R . .
C2B C -0.8187(3) -0.2382(6) -0.2488(7) 0.048(3) Uani 1 1 d . . .
H2B H -0.8217 -0.2929 -0.2528 0.057 Uiso 1 1 calc R . .
C3A C -0.7831(4) -0.2958(8) 0.0985(9) 0.091(5) Uani 1 1 d . . .
H3A H -0.7685 -0.2688 0.1458 0.109 Uiso 1 1 calc R . .
C3B C -0.7988(3) -0.2035(6) -0.2908(8) 0.053(3) Uani 1 1 d . . .
H3B H -0.7887 -0.2337 -0.3235 0.063 Uiso 1 1 calc R . .
C4A C -0.7806(4) -0.3770(8) 0.0930(8) 0.092(5) Uani 1 1 d . . .
H4A H -0.7649 -0.4061 0.1364 0.110 Uiso 1 1 calc R . .
C4B C -0.7942(3) -0.1251(6) -0.2838(7) 0.048(3) Uani 1 1 d . . .
H4B H -0.7808 -0.0996 -0.3120 0.058 Uiso 1 1 calc R . .
C5A C -0.8018(3) -0.4123(6) 0.0225(7) 0.067(4) Uani 1 1 d . . .
H5A H -0.8012 -0.4671 0.0167 0.081 Uiso 1 1 calc R . .
C5B C -0.8094(2) -0.0824(6) -0.2343(6) 0.040(2) Uani 1 1 d . . .
H5B H -0.8061 -0.0280 -0.2278 0.047 Uiso 1 1 calc R . .
C6A C -0.8242(3) -0.3680(6) -0.0411(6) 0.046(3) Uani 1 1 d . . .
C6B C -0.8291(2) -0.1199(5) -0.1957(5) 0.032(2) Uani 1 1 d . . .
C7A C -0.8476(2) -0.4040(5) -0.1197(6) 0.033(2) Uani 1 1 d . . .
C7B C -0.8487(2) -0.0813(5) -0.1485(6) 0.033(2) Uani 1 1 d . . .
C9A C -0.8911(2) -0.3807(5) -0.2449(5) 0.032(2) Uani 1 1 d . . .
C9B C -0.8897(2) -0.1035(5) -0.0846(6) 0.033(2) Uani 1 1 d . . .
C10A C -0.8934(2) -0.4593(5) -0.2657(6) 0.033(2) Uani 1 1 d . . .
H10A H -0.9095 -0.4772 -0.3166 0.040 Uiso 1 1 calc R . .
C10B C -0.8921(2) -0.0247(5) -0.0695(6) 0.035(2) Uani 1 1 d . . .
H10B H -0.9079 -0.0065 -0.0444 0.042 Uiso 1 1 calc R . .
C11A C -0.8716(2) -0.5112(5) -0.2103(6) 0.035(2) Uani 1 1 d . . .
C11B C -0.8712(2) 0.0271(5) -0.0913(6) 0.035(2) Uani 1 1 d . . .
C12A C -0.8488(2) -0.4824(5) -0.1377(6) 0.038(2) Uani 1 1 d . . .
H12A H -0.8337 -0.5169 -0.0994 0.045 Uiso 1 1 calc R . .
C12B C -0.8491(2) -0.0021(5) -0.1309(6) 0.036(2) Uani 1 1 d . . .
H12B H -0.8343 0.0322 -0.1458 0.043 Uiso 1 1 calc R . .
C13A C -0.9122(2) -0.3210(5) -0.3020(6) 0.032(2) Uani 1 1 d . . .
C13B C -0.9089(2) -0.1675(5) -0.0607(6) 0.036(2) Uani 1 1 d . . .
C15A C -0.9267(3) -0.1927(6) -0.3223(7) 0.048(3) Uani 1 1 d . . .
H15A H -0.9241 -0.1409 -0.3016 0.057 Uiso 1 1 calc R . .
C15B C -0.9179(3) -0.2989(6) -0.0624(7) 0.049(3) Uani 1 1 d . . .
H15B H -0.9129 -0.3496 -0.0773 0.059 Uiso 1 1 calc R . .
C16A C -0.9499(3) -0.2070(6) -0.4009(7) 0.059(3) Uani 1 1 d . . .
H16A H -0.9625 -0.1657 -0.4339 0.070 Uiso 1 1 calc R . .
C16B C -0.9411(3) -0.2911(6) -0.0216(7) 0.054(3) Uani 1 1 d . . .
H16B H -0.9522 -0.3354 -0.0097 0.065 Uiso 1 1 calc R . .
C17A C -0.9543(3) -0.2810(7) -0.4305(7) 0.059(3) Uani 1 1 d . . .
H17A H -0.9706 -0.2925 -0.4837 0.071 Uiso 1 1 calc R . .
C17B C -0.9480(3) -0.2194(6) 0.0011(7) 0.048(3) Uani 1 1 d . . .
H17B H -0.9633 -0.2129 0.0315 0.057 Uiso 1 1 calc R . .
C18A C -0.9346(3) -0.3402(6) -0.3813(6) 0.049(3) Uani 1 1 d . . .
H18A H -0.9364 -0.3921 -0.4016 0.059 Uiso 1 1 calc R . .
C18B C -0.9325(2) -0.1548(6) -0.0202(7) 0.043(2) Uani 1 1 d . . .
H18B H -0.9378 -0.1037 -0.0075 0.052 Uiso 1 1 calc R . .
C19A C -0.8743(2) -0.5942(5) -0.2310(6) 0.035(2) Uani 1 1 d . . .
C19B C -0.8722(2) 0.1109(5) -0.0736(6) 0.037(2) Uani 1 1 d . . .
C20A C -0.9051(2) -0.6310(6) -0.2678(6) 0.042(2) Uani 1 1 d . . .
H20A H -0.9252 -0.6020 -0.2798 0.051 Uiso 1 1 calc R . .
C20B C -0.9023(3) 0.1468(6) -0.0799(8) 0.052(3) Uani 1 1 d . . .
H20B H -0.9225 0.1178 -0.0991 0.062 Uiso 1 1 calc R . .
C21A C -0.9066(3) -0.7098(6) -0.2871(7) 0.046(3) Uani 1 1 d . . .
H21A H -0.9278 -0.7343 -0.3093 0.055 Uiso 1 1 calc R . .
C21B C -0.9034(3) 0.2231(6) -0.0588(9) 0.060(3) Uani 1 1 d . . .
H21B H -0.9243 0.2452 -0.0615 0.072 Uiso 1 1 calc R . .
C22A C -0.8778(2) -0.7532(5) -0.2746(6) 0.041(2) Uani 1 1 d . . .
C22B C -0.8748(3) 0.2701(6) -0.0335(7) 0.047(3) Uani 1 1 d . . .
C23A C -0.8470(3) -0.7175(6) -0.2392(7) 0.046(3) Uani 1 1 d . . .
H23A H -0.8272 -0.7470 -0.2303 0.055 Uiso 1 1 calc R . .
C23B C -0.8442(3) 0.2330(5) -0.0283(7) 0.043(2) Uani 1 1 d . . .
H23B H -0.8240 0.2620 -0.0111 0.052 Uiso 1 1 calc R . .
C24A C -0.8446(3) -0.6399(5) -0.2164(6) 0.043(2) Uani 1 1 d . . .
H24A H -0.8233 -0.6169 -0.1912 0.051 Uiso 1 1 calc R . .
C24B C -0.8434(2) 0.1562(5) -0.0478(6) 0.039(2) Uani 1 1 d . . .
H24B H -0.8225 0.1329 -0.0437 0.047 Uiso 1 1 calc R . .
C25A C -0.8799(3) -0.8372(6) -0.2989(7) 0.050(3) Uani 1 1 d . . .
C25B C -0.8760(3) 0.3531(6) -0.0103(7) 0.053(3) Uani 1 1 d . . .
C26A C -0.9070(3) -0.8822(6) -0.2968(6) 0.048(3) Uani 1 1 d . . .
H26A H -0.9240 -0.8599 -0.2780 0.057 Uiso 1 1 calc R . .
C26B C -0.9042(3) 0.3986(6) -0.0502(8) 0.058(3) Uani 1 1 d . . .
H26B H -0.9221 0.3771 -0.0951 0.070 Uiso 1 1 calc R . .
C27A C -0.9095(3) -0.9597(6) -0.3221(7) 0.057(3) Uani 1 1 d . . .
H27A H -0.9274 -0.9908 -0.3177 0.068 Uiso 1 1 calc R . .
C27B C -0.9064(4) 0.4740(6) -0.0250(10) 0.070(4) Uani 1 1 d . . .
H27B H -0.9254 0.5047 -0.0532 0.084 Uiso 1 1 calc R . .
C28A C -0.8855(3) -0.9917(6) -0.3542(7) 0.059(3) Uani 1 1 d . . .
H28A H -0.8876 -1.0438 -0.3737 0.070 Uiso 1 1 calc R . .
C28B C -0.8800(4) 0.5052(6) 0.0433(9) 0.075(4) Uani 1 1 d . . .
H28B H -0.8814 0.5569 0.0618 0.090 Uiso 1 1 calc R . .
C29A C -0.8587(3) -0.9469(6) -0.3571(7) 0.053(3) Uani 1 1 d . . .
H29A H -0.8422 -0.9684 -0.3779 0.064 Uiso 1 1 calc R . .
C29B C -0.8526(4) 0.4603(7) 0.0827(8) 0.065(3) Uani 1 1 d . . .
H29B H -0.8347 0.4815 0.1278 0.078 Uiso 1 1 calc R . .
C30A C -0.8564(3) -0.8712(6) -0.3298(7) 0.050(3) Uani 1 1 d . . .
H30A H -0.8379 -0.8409 -0.3321 0.060 Uiso 1 1 calc R . .
C30B C -0.85084(9) 0.3855(2) 0.0575(3) 0.062(3) Uani 1 1 d . . .
H30B H -0.8320 0.3547 0.0870 0.075 Uiso 1 1 calc R . .
O100 O -0.97192(9) -0.0501(2) -0.2201(3) 0.181(5) Uani 1 1 d R . .
N101 N -1.00000(9) -0.0862(2) -0.2500(3) 0.110(6) Uani 1 2 d SR . .
C102 C -1.00000(9) -0.1657(2) -0.2500(3) 0.139(7) Uani 1 2 d SR . .
H10C H -0.9997 -0.1847 -0.1943 0.208 Uiso 0.50 1 calc PR . .
H10D H -0.9801 -0.1847 -0.2620 0.208 Uiso 0.50 1 calc PR . .
H10E H -1.0201 -0.1847 -0.2938 0.208 Uiso 0.50 1 calc PR . .
O200 O -0.97991(9) -0.3716(2) -0.2339(3) 0.181(5) Uani 1 1 d RD . .
N201 N -1.00000(9) -0.4055(2) -0.2500(3) 0.110(6) Uani 1 2 d SRD . .
C202 C -1.00000(9) -0.4852(2) -0.2500(3) 0.139(7) Uani 1 2 d SR . .
H20C H -0.9773 -0.5042 -0.2208 0.208 Uiso 0.50 1 calc PR . .
H20D H -1.0075 -0.5042 -0.3087 0.208 Uiso 0.50 1 calc PR . .
H20E H -1.0151 -0.5042 -0.2206 0.208 Uiso 0.50 1 calc PR . .
C300 C -0.99702(9) 0.1517(2) -0.2091(3) 0.095(5) Uani 1 1 d RD . .
H300 H -0.9912 0.1051 -0.1771 0.114 Uiso 1 1 calc R . .
C301 C -0.99922(9) 0.2180(2) -0.1719(3) 0.087(5) Uani 1 1 d RD . .
H301 H -1.0005 0.2137 -0.1161 0.105 Uiso 1 1 calc R . .
C302 C -0.99998(9) 0.2910(2) -0.2014(3) 0.111(7) Uani 1 1 d RD . .
H302 H -1.0004 0.3364 -0.1694 0.133 Uiso 1 1 calc R . .
P3 P -0.74410(9) 0.0727(2) -0.3043(3) 0.187(4) Uani 1 1 d RD . .
F13 F -0.74950(9) 0.0203(2) -0.2349(3) 0.246(10) Uani 1 1 d R . .
F14 F -0.77923(9) 0.0522(2) -0.3536(3) 0.288(14) Uani 1 1 d R . .
F15 F -0.73834(9) 0.1204(2) -0.3798(3) 0.305(14) Uani 1 1 d R . .
F16 F -0.71450(9) 0.1115(2) -0.2252(3) 0.40(2) Uani 1 1 d R . .
F17 F -0.73153(9) -0.0048(2) -0.3425(3) 0.49(3) Uani 1 1 d R . .
F18 F -0.75764(9) 0.1512(2) -0.2779(3) 0.180(9) Uani 0.65 1 d PRD . .
F19 F -0.75440(9) 0.1069(2) -0.2000(3) 0.078(6) Uani 0.35 1 d PRD . .
C600 C -0.74331(9) -0.1956(2) -0.4396(3) 0.139(7) Uani 0.50 1 d PR . .
H60A H -0.7291 -0.1675 -0.3898 0.208 Uiso 0.50 1 calc PR . .
H60B H -0.7664 -0.1769 -0.4541 0.208 Uiso 0.50 1 calc PR . .
H60C H -0.7351 -0.1867 -0.4876 0.208 Uiso 0.50 1 calc PR . .
O601 O -0.74235(9) -0.2696(2) -0.4227(3) 0.181(5) Uani 0.50 1 d PR . .
H601 H -0.7270 -0.2785 -0.3769 0.272 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
F F 0.0171 0.0103 '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'
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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8B Cu1 N8A 177.3(3) . . ?
N8B Cu1 N1B 78.7(3) . . ?
N8A Cu1 N1B 102.4(3) . . ?
N8B Cu1 N14B 80.0(3) . . ?
N8A Cu1 N14B 98.9(3) . . ?
N1B Cu1 N14B 158.6(3) . . ?
N8B Cu1 N1A 106.4(3) . . ?
N8A Cu1 N1A 76.1(3) . . ?
N1B Cu1 N1A 93.5(3) . . ?
N14B Cu1 N1A 94.1(3) . . ?
N8B Cu1 N14A 100.7(3) . . ?
N8A Cu1 N14A 76.8(3) . . ?
N1B Cu1 N14A 90.3(3) . . ?
N14B Cu1 N14A 92.0(3) . . ?
N1A Cu1 N14A 152.8(3) . . ?
F3 P1 F3 180.0(4) . 5_355 ?
F3 P1 F2 90.5(3) . 5_355 ?
F3 P1 F2 89.5(3) 5_355 5_355 ?
F3 P1 F2 89.5(3) . . ?
F3 P1 F2 90.5(3) 5_355 . ?
F2 P1 F2 180.0(2) 5_355 . ?
F3 P1 F1 90.0(3) . . ?
F3 P1 F1 90.0(3) 5_355 . ?
F2 P1 F1 89.7(3) 5_355 . ?
F2 P1 F1 90.3(3) . . ?
F3 P1 F1 90.0(3) . 5_355 ?
F3 P1 F1 90.0(3) 5_355 5_355 ?
F2 P1 F1 90.3(3) 5_355 5_355 ?
F2 P1 F1 89.7(3) . 5_355 ?
F1 P1 F1 179.999(1) . 5_355 ?
F5 P2 F5 179.995(5) 5_344 . ?
F5 P2 F6 90.2(3) 5_344 . ?
F5 P2 F6 89.8(3) . . ?
F5 P2 F6 89.8(3) 5_344 5_344 ?
F5 P2 F6 90.2(3) . 5_344 ?
F6 P2 F6 179.996(2) . 5_344 ?
F5 P2 F4 90.2(3) 5_344 5_344 ?
F5 P2 F4 89.8(3) . 5_344 ?
F6 P2 F4 90.1(3) . 5_344 ?
F6 P2 F4 89.9(3) 5_344 5_344 ?
F5 P2 F4 89.8(3) 5_344 . ?
F5 P2 F4 90.2(3) . . ?
F6 P2 F4 89.9(3) . . ?
F6 P2 F4 90.1(3) 5_344 . ?
F4 P2 F4 179.996(2) 5_344 . ?
C6A N1A C2A 120.0(10) . . ?
C6A N1A Cu1 112.2(7) . . ?
C2A N1A Cu1 127.6(8) . . ?
C2B N1B C6B 117.8(8) . . ?
C2B N1B Cu1 126.9(7) . . ?
C6B N1B Cu1 115.2(6) . . ?
C7A N8A C9A 119.4(8) . . ?
C7A N8A Cu1 120.6(6) . . ?
C9A N8A Cu1 119.9(6) . . ?
C7B N8B C9B 119.4(8) . . ?
C7B N8B Cu1 120.5(6) . . ?
C9B N8B Cu1 119.9(6) . . ?
C15A N14A C13A 118.3(9) . . ?
C15A N14A Cu1 130.8(7) . . ?
C13A N14A Cu1 110.9(6) . . ?
C15B N14B C13B 118.3(9) . . ?
C15B N14B Cu1 128.4(7) . . ?
C13B N14B Cu1 113.2(6) . . ?
N1A C2A C3A 120.6(11) . . ?
N1B C2B C3B 123.1(9) . . ?
C2A C3A C4A 120.2(11) . . ?
C4B C3B C2B 118.4(9) . . ?
C5A C4A C3A 117.1(12) . . ?
C3B C4B C5B 119.1(10) . . ?
C4A C5A C6A 120.2(11) . . ?
C6B C5B C4B 119.6(9) . . ?
N1A C6A C5A 121.7(9) . . ?
N1A C6A C7A 116.3(9) . . ?
C5A C6A C7A 122.0(9) . . ?
N1B C6B C5B 122.0(8) . . ?
N1B C6B C7B 113.0(8) . . ?
C5B C6B C7B 124.8(8) . . ?
N8A C7A C12A 120.9(8) . . ?
N8A C7A C6A 114.8(8) . . ?
C12A C7A C6A 124.4(8) . . ?
N8B C7B C12B 120.5(8) . . ?
N8B C7B C6B 112.6(8) . . ?
C12B C7B C6B 126.9(8) . . ?
N8A C9A C10A 121.8(8) . . ?
N8A C9A C13A 115.8(8) . . ?
C10A C9A C13A 122.3(8) . . ?
N8B C9B C10B 121.9(8) . . ?
N8B C9B C13B 111.6(8) . . ?
C10B C9B C13B 126.5(8) . . ?
C9A C10A C11A 118.6(8) . . ?
C11B C10B C9B 119.5(8) . . ?
C12A C11A C10A 118.5(8) . . ?
C12A C11A C19A 122.6(8) . . ?
C10A C11A C19A 119.0(8) . . ?
C10B C11B C12B 118.2(8) . . ?
C10B C11B C19B 121.0(8) . . ?
C12B C11B C19B 120.9(8) . . ?
C11A C12A C7A 120.8(9) . . ?
C7B C12B C11B 120.3(9) . . ?
N14A C13A C18A 121.9(9) . . ?
N14A C13A C9A 116.4(8) . . ?
C18A C13A C9A 121.7(8) . . ?
N14B C13B C18B 121.7(9) . . ?
N14B C13B C9B 115.0(8) . . ?
C18B C13B C9B 123.2(8) . . ?
N14A C15A C16A 123.4(10) . . ?
N14B C15B C16B 123.4(10) . . ?
C17A C16A C15A 118.9(10) . . ?
C17B C16B C15B 118.8(10) . . ?
C16A C17A C18A 119.0(10) . . ?
C16B C17B C18B 119.7(10) . . ?
C13A C18A C17A 118.3(9) . . ?
C13B C18B C17B 118.0(9) . . ?
C20A C19A C24A 117.6(9) . . ?
C20A C19A C11A 122.4(8) . . ?
C24A C19A C11A 119.9(8) . . ?
C20B C19B C24B 117.7(9) . . ?
C20B C19B C11B 120.4(8) . . ?
C24B C19B C11B 121.9(8) . . ?
C21A C20A C19A 120.8(9) . . ?
C21B C20B C19B 121.0(10) . . ?
C22A C21A C20A 121.2(9) . . ?
C20B C21B C22B 122.4(10) . . ?
C23A C22A C21A 118.9(9) . . ?
C23A C22A C25A 120.6(9) . . ?
C21A C22A C25A 120.5(9) . . ?
C21B C22B C23B 116.1(9) . . ?
C21B C22B C25B 122.4(10) . . ?
C23B C22B C25B 121.5(9) . . ?
C24A C23A C22A 121.3(9) . . ?
C24B C23B C22B 120.9(9) . . ?
C23A C24A C19A 120.0(9) . . ?
C23B C24B C19B 121.9(9) . . ?
C30A C25A C26A 118.0(9) . . ?
C30A C25A C22A 121.3(10) . . ?
C26A C25A C22A 120.6(10) . . ?
C30B C25B C26B 118.1(9) . . ?
C30B C25B C22B 121.0(10) . . ?
C26B C25B C22B 120.6(11) . . ?
C27A C26A C25A 120.4(11) . . ?
C27B C26B C25B 120.8(12) . . ?
C26A C27A C28A 119.9(11) . . ?
C26B C27B C28B 119.4(12) . . ?
C29A C28A C27A 119.8(10) . . ?
C29B C28B C27B 119.6(11) . . ?
C30A C29A C28A 119.3(11) . . ?
C30B C29B C28B 120.5(11) . . ?
C29A C30A C25A 122.5(11) . . ?
C29B C30B C25B 121.5(8) . . ?
O100 N101 O100 122.33(15) 2_354 . ?
O100 N101 C102 118.83(15) 2_354 . ?
O100 N101 C102 118.8 . . ?
N201 O200 O200 36.0 . 2_354 ?
O200 N201 O200 108.0(2) 2_354 . ?
O200 N201 C202 126.0(2) 2_354 . ?
O200 N201 C202 126.0 . . ?
C300 C300 C301 118.21(6) 2_354 . ?
C300 C301 C302 129.4 . . ?
C301 C302 C302 110.9 . 2_354 ?
F14 P3 F13 84.9 . . ?
F14 P3 F15 93.9 . . ?
F13 P3 F15 175.4 . . ?
F14 P3 F18 88.2 . . ?
F13 P3 F18 97.9 . . ?
F15 P3 F18 86.5 . . ?
F14 P3 F16 155.0 . . ?
F13 P3 F16 84.0 . . ?
F15 P3 F16 98.7 . . ?
F18 P3 F16 71.3 . . ?
F14 P3 F17 89.2 . . ?
F13 P3 F17 87.7 . . ?
F15 P3 F17 87.8 . . ?
F18 P3 F17 173.6 . . ?
F16 P3 F17 112.6 . . ?
F14 P3 F19 95.1 . . ?
F13 P3 F19 52.9 . . ?
F15 P3 F19 131.6 . . ?
F18 P3 F19 46.5 . . ?
F16 P3 F19 60.6 . . ?
F17 P3 F19 139.6 . . ?
P3 F13 F19 78.4 . . ?
F19 F18 P3 82.1 . . ?
F18 F19 F13 98.4 . . ?
F18 F19 P3 51.4 . . ?
F13 F19 P3 48.6 . . ?
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 N8B 1.915(7) . ?
Cu1 N8A 2.006(7) . ?
Cu1 N1B 2.060(8) . ?
Cu1 N14B 2.075(8) . ?
Cu1 N1A 2.266(9) . ?
Cu1 N14A 2.276(8) . ?
P1 F3 1.583(6) . ?
P1 F3 1.583(6) 5_355 ?
P1 F2 1.597(5) 5_355 ?
P1 F2 1.597(5) . ?
P1 F1 1.608(5) . ?
P1 F1 1.608(5) 5_355 ?
P2 F5 1.587(6) 5_344 ?
P2 F5 1.587(6) . ?
P2 F6 1.593(6) . ?
P2 F6 1.593(6) 5_344 ?
P2 F4 1.615(6) 5_344 ?
P2 F4 1.615(6) . ?
N1A C6A 1.311(12) . ?
N1A C2A 1.356(14) . ?
N1B C2B 1.353(12) . ?
N1B C6B 1.353(11) . ?
N8A C7A 1.346(11) . ?
N8A C9A 1.347(11) . ?
N8B C7B 1.352(11) . ?
N8B C9B 1.362(11) . ?
N14A C15A 1.327(12) . ?
N14A C13A 1.339(11) . ?
N14B C15B 1.325(12) . ?
N14B C13B 1.344(11) . ?
C2A C3A 1.374(18) . ?
C2B C3B 1.392(15) . ?
C3A C4A 1.408(18) . ?
C3B C4B 1.364(14) . ?
C4A C5A 1.366(16) . ?
C4B C5B 1.406(13) . ?
C5A C6A 1.399(14) . ?
C5B C6B 1.368(13) . ?
C6A C7A 1.494(13) . ?
C6B C7B 1.472(12) . ?
C7A C12A 1.382(12) . ?
C7B C12B 1.397(12) . ?
C9A C10A 1.393(12) . ?
C9A C13A 1.485(12) . ?
C9B C10B 1.389(12) . ?
C9B C13B 1.498(13) . ?
C10A C11A 1.396(12) . ?
C10B C11B 1.386(12) . ?
C11A C12A 1.371(13) . ?
C11A C19A 1.466(12) . ?
C11B C12B 1.400(12) . ?
C11B C19B 1.477(12) . ?
C13A C18A 1.393(13) . ?
C13B C18B 1.389(13) . ?
C15A C16A 1.379(16) . ?
C15B C16B 1.371(15) . ?
C16A C17A 1.357(16) . ?
C16B C17B 1.352(15) . ?
C17A C18A 1.402(14) . ?
C17B C18B 1.395(13) . ?
C19A C20A 1.398(12) . ?
C19A C24A 1.436(13) . ?
C19B C20B 1.389(13) . ?
C19B C24B 1.394(13) . ?
C20A C21A 1.390(13) . ?
C20B C21B 1.365(14) . ?
C21A C22A 1.387(14) . ?
C21B C22B 1.401(15) . ?
C22A C23A 1.386(14) . ?
C22A C25A 1.497(13) . ?
C22B C23B 1.424(14) . ?
C22B C25B 1.487(13) . ?
C23A C24A 1.384(13) . ?
C23B C24B 1.364(12) . ?
C25A C30A 1.391(15) . ?
C25A C26A 1.394(15) . ?
C25B C30B 1.392(13) . ?
C25B C26B 1.402(16) . ?
C26A C27A 1.394(14) . ?
C26B C27B 1.376(15) . ?
C27A C28A 1.403(17) . ?
C27B C28B 1.414(19) . ?
C28A C29A 1.383(16) . ?
C28B C29B 1.371(18) . ?
C29A C30A 1.375(13) . ?
C29B C30B 1.364(12) . ?
O100 N101 1.2893 . ?
N101 O100 1.289(6) 2_354 ?
N101 C102 1.3692 . ?
O200 N201 0.9937 . ?
O200 O200 1.608(7) 2_354 ?
N201 O200 0.994(6) 2_354 ?
N201 C202 1.3720 . ?
C300 C300 1.303(9) 2_354 ?
C300 C301 1.3166 . ?
C301 C302 1.3465 . ?
C302 C302 1.618(9) 2_354 ?
P3 F14 1.4884 . ?
P3 F13 1.5409 . ?
P3 F15 1.5853 . ?
P3 F18 1.5861 . ?
P3 F16 1.6378 . ?
P3 F17 1.6387 . ?
P3 F19 2.0115 . ?
F13 F19 1.6384 . ?
F18 F19 1.4730 . ?
C600 O601 1.3041 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8B Cu1 N1A C6A 176.5(8) . . . . ?
N8A Cu1 N1A C6A -2.4(8) . . . . ?
N1B Cu1 N1A C6A -104.2(8) . . . . ?
N14B Cu1 N1A C6A 95.7(8) . . . . ?
N14A Cu1 N1A C6A -6.7(13) . . . . ?
N8B Cu1 N1A C2A 2.3(12) . . . . ?
N8A Cu1 N1A C2A -176.6(12) . . . . ?
N1B Cu1 N1A C2A 81.5(12) . . . . ?
N14B Cu1 N1A C2A -78.5(12) . . . . ?
N14A Cu1 N1A C2A 179.0(10) . . . . ?
N8B Cu1 N1B C2B -175.6(9) . . . . ?
N8A Cu1 N1B C2B 1.9(9) . . . . ?
N14B Cu1 N1B C2B -170.8(9) . . . . ?
N1A Cu1 N1B C2B 78.4(9) . . . . ?
N14A Cu1 N1B C2B -74.7(9) . . . . ?
N8B Cu1 N1B C6B 0.6(6) . . . . ?
N8A Cu1 N1B C6B 178.1(6) . . . . ?
N14B Cu1 N1B C6B 5.4(13) . . . . ?
N1A Cu1 N1B C6B -105.4(7) . . . . ?
N14A Cu1 N1B C6B 101.5(7) . . . . ?
N8B Cu1 N8A C7A -156(6) . . . . ?
N1B Cu1 N8A C7A 92.0(7) . . . . ?
N14B Cu1 N8A C7A -90.6(7) . . . . ?
N1A Cu1 N8A C7A 1.4(7) . . . . ?
N14A Cu1 N8A C7A 179.4(7) . . . . ?
N8B Cu1 N8A C9A 22(7) . . . . ?
N1B Cu1 N8A C9A -90.1(7) . . . . ?
N14B Cu1 N8A C9A 87.2(7) . . . . ?
N1A Cu1 N8A C9A 179.2(7) . . . . ?
N14A Cu1 N8A C9A -2.8(6) . . . . ?
N8A Cu1 N8B C7B -114(6) . . . . ?
N1B Cu1 N8B C7B -1.0(7) . . . . ?
N14B Cu1 N8B C7B -179.2(7) . . . . ?
N1A Cu1 N8B C7B 89.4(7) . . . . ?
N14A Cu1 N8B C7B -89.1(7) . . . . ?
N8A Cu1 N8B C9B 61(6) . . . . ?
N1B Cu1 N8B C9B 174.1(7) . . . . ?
N14B Cu1 N8B C9B -4.1(7) . . . . ?
N1A Cu1 N8B C9B -95.5(7) . . . . ?
N14A Cu1 N8B C9B 86.0(7) . . . . ?
N8B Cu1 N14A C15A 1.4(9) . . . . ?
N8A Cu1 N14A C15A -179.7(9) . . . . ?
N1B Cu1 N14A C15A -77.1(9) . . . . ?
N14B Cu1 N14A C15A 81.7(9) . . . . ?
N1A Cu1 N14A C15A -175.4(9) . . . . ?
N8B Cu1 N14A C13A -178.2(6) . . . . ?
N8A Cu1 N14A C13A 0.6(6) . . . . ?
N1B Cu1 N14A C13A 103.3(6) . . . . ?
N14B Cu1 N14A C13A -98.0(6) . . . . ?
N1A Cu1 N14A C13A 5.0(11) . . . . ?
N8B Cu1 N14B C15B -178.5(9) . . . . ?
N8A Cu1 N14B C15B 4.0(9) . . . . ?
N1B Cu1 N14B C15B 176.8(9) . . . . ?
N1A Cu1 N14B C15B -72.5(9) . . . . ?
N14A Cu1 N14B C15B 81.0(9) . . . . ?
N8B Cu1 N14B C13B 3.0(6) . . . . ?
N8A Cu1 N14B C13B -174.5(6) . . . . ?
N1B Cu1 N14B C13B -1.7(13) . . . . ?
N1A Cu1 N14B C13B 109.0(7) . . . . ?
N14A Cu1 N14B C13B -97.5(7) . . . . ?
C6A N1A C2A C3A 5(2) . . . . ?
Cu1 N1A C2A C3A 178.7(12) . . . . ?
C6B N1B C2B C3B -1.4(15) . . . . ?
Cu1 N1B C2B C3B 174.7(8) . . . . ?
N1A C2A C3A C4A -5(3) . . . . ?
N1B C2B C3B C4B 1.0(17) . . . . ?
C2A C3A C4A C5A 2(3) . . . . ?
C2B C3B C4B C5B 0.4(16) . . . . ?
C3A C4A C5A C6A 1(2) . . . . ?
C3B C4B C5B C6B -1.3(15) . . . . ?
C2A N1A C6A C5A -2.0(19) . . . . ?
Cu1 N1A C6A C5A -176.8(10) . . . . ?
C2A N1A C6A C7A 177.7(11) . . . . ?
Cu1 N1A C6A C7A 2.9(12) . . . . ?
C4A C5A C6A N1A -1(2) . . . . ?
C4A C5A C6A C7A 179.3(13) . . . . ?
C2B N1B C6B C5B 0.3(14) . . . . ?
Cu1 N1B C6B C5B -176.2(7) . . . . ?
C2B N1B C6B C7B 176.3(8) . . . . ?
Cu1 N1B C6B C7B -0.2(10) . . . . ?
C4B C5B C6B N1B 1.0(14) . . . . ?
C4B C5B C6B C7B -174.5(9) . . . . ?
C9A N8A C7A C12A 0.9(13) . . . . ?
Cu1 N8A C7A C12A 178.8(7) . . . . ?
C9A N8A C7A C6A -178.2(8) . . . . ?
Cu1 N8A C7A C6A -0.4(11) . . . . ?
N1A C6A C7A N8A -1.9(14) . . . . ?
C5A C6A C7A N8A 177.8(10) . . . . ?
N1A C6A C7A C12A 179.0(10) . . . . ?
C5A C6A C7A C12A -1.3(17) . . . . ?
C9B N8B C7B C12B 5.5(13) . . . . ?
Cu1 N8B C7B C12B -179.4(7) . . . . ?
C9B N8B C7B C6B -173.9(8) . . . . ?
Cu1 N8B C7B C6B 1.2(10) . . . . ?
N1B C6B C7B N8B -0.6(11) . . . . ?
C5B C6B C7B N8B 175.3(9) . . . . ?
N1B C6B C7B C12B -180.0(9) . . . . ?
C5B C6B C7B C12B -4.1(15) . . . . ?
C7A N8A C9A C10A -0.6(13) . . . . ?
Cu1 N8A C9A C10A -178.5(7) . . . . ?
C7A N8A C9A C13A -177.7(7) . . . . ?
Cu1 N8A C9A C13A 4.4(10) . . . . ?
C7B N8B C9B C10B -2.4(13) . . . . ?
Cu1 N8B C9B C10B -177.5(7) . . . . ?
C7B N8B C9B C13B 179.5(8) . . . . ?
Cu1 N8B C9B C13B 4.3(10) . . . . ?
N8A C9A C10A C11A 0.2(14) . . . . ?
C13A C9A C10A C11A 177.2(8) . . . . ?
N8B C9B C10B C11B -1.5(14) . . . . ?
C13B C9B C10B C11B 176.3(9) . . . . ?
C9A C10A C11A C12A -0.1(13) . . . . ?
C9A C10A C11A C19A 178.9(8) . . . . ?
C9B C10B C11B C12B 2.2(13) . . . . ?
C9B C10B C11B C19B -178.0(8) . . . . ?
C10A C11A C12A C7A 0.4(14) . . . . ?
C19A C11A C12A C7A -178.6(9) . . . . ?
N8A C7A C12A C11A -0.8(14) . . . . ?
C6A C7A C12A C11A 178.2(9) . . . . ?
N8B C7B C12B C11B -4.8(14) . . . . ?
C6B C7B C12B C11B 174.6(8) . . . . ?
C10B C11B C12B C7B 0.8(14) . . . . ?
C19B C11B C12B C7B -179.0(9) . . . . ?
C15A N14A C13A C18A 3.5(14) . . . . ?
Cu1 N14A C13A C18A -176.8(8) . . . . ?
C15A N14A C13A C9A -178.4(8) . . . . ?
Cu1 N14A C13A C9A 1.3(9) . . . . ?
N8A C9A C13A N14A -3.6(12) . . . . ?
C10A C9A C13A N14A 179.2(8) . . . . ?
N8A C9A C13A C18A 174.5(9) . . . . ?
C10A C9A C13A C18A -2.6(14) . . . . ?
C15B N14B C13B C18B -0.7(14) . . . . ?
Cu1 N14B C13B C18B 177.9(8) . . . . ?
C15B N14B C13B C9B 179.7(8) . . . . ?
Cu1 N14B C13B C9B -1.6(10) . . . . ?
N8B C9B C13B N14B -1.5(11) . . . . ?
C10B C9B C13B N14B -179.5(9) . . . . ?
N8B C9B C13B C18B 179.0(9) . . . . ?
C10B C9B C13B C18B 1.0(15) . . . . ?
C13A N14A C15A C16A -2.3(16) . . . . ?
Cu1 N14A C15A C16A 178.0(9) . . . . ?
C13B N14B C15B C16B 0.0(16) . . . . ?
Cu1 N14B C15B C16B -178.4(8) . . . . ?
N14A C15A C16A C17A 1.5(18) . . . . ?
N14B C15B C16B C17B -1.0(17) . . . . ?
C15A C16A C17A C18A -1.9(19) . . . . ?
C15B C16B C17B C18B 2.7(16) . . . . ?
N14A C13A C18A C17A -3.9(16) . . . . ?
C9A C13A C18A C17A 178.1(10) . . . . ?
C16A C17A C18A C13A 3.0(18) . . . . ?
N14B C13B C18B C17B 2.4(15) . . . . ?
C9B C13B C18B C17B -178.1(9) . . . . ?
C16B C17B C18B C13B -3.4(16) . . . . ?
C12A C11A C19A C20A 140.8(10) . . . . ?
C10A C11A C19A C20A -38.3(13) . . . . ?
C12A C11A C19A C24A -41.7(14) . . . . ?
C10A C11A C19A C24A 139.3(9) . . . . ?
C10B C11B C19B C20B -35.5(14) . . . . ?
C12B C11B C19B C20B 144.3(10) . . . . ?
C10B C11B C19B C24B 142.6(10) . . . . ?
C12B C11B C19B C24B -37.7(14) . . . . ?
C24A C19A C20A C21A 1.9(14) . . . . ?
C11A C19A C20A C21A 179.5(10) . . . . ?
C24B C19B C20B C21B -2.1(17) . . . . ?
C11B C19B C20B C21B 176.1(11) . . . . ?
C19A C20A C21A C22A -3.4(16) . . . . ?
C19B C20B C21B C22B 3(2) . . . . ?
C20A C21A C22A C23A 2.5(16) . . . . ?
C20A C21A C22A C25A -177.6(10) . . . . ?
C20B C21B C22B C23B -1.9(18) . . . . ?
C20B C21B C22B C25B -179.8(12) . . . . ?
C21A C22A C23A C24A -0.2(16) . . . . ?
C25A C22A C23A C24A 179.9(10) . . . . ?
C21B C22B C23B C24B 0.5(16) . . . . ?
C25B C22B C23B C24B 178.4(10) . . . . ?
C22A C23A C24A C19A -1.2(16) . . . . ?
C20A C19A C24A C23A 0.4(14) . . . . ?
C11A C19A C24A C23A -177.3(9) . . . . ?
C22B C23B C24B C19B 0.1(16) . . . . ?
C20B C19B C24B C23B 0.7(15) . . . . ?
C11B C19B C24B C23B -177.5(9) . . . . ?
C23A C22A C25A C30A -34.4(15) . . . . ?
C21A C22A C25A C30A 145.7(11) . . . . ?
C23A C22A C25A C26A 150.2(10) . . . . ?
C21A C22A C25A C26A -29.7(16) . . . . ?
C21B C22B C25B C30B 140.3(11) . . . . ?
C23B C22B C25B C30B -37.5(14) . . . . ?
C21B C22B C25B C26B -32.6(16) . . . . ?
C23B C22B C25B C26B 149.6(11) . . . . ?
C30A C25A C26A C27A 2.3(15) . . . . ?
C22A C25A C26A C27A 177.9(9) . . . . ?
C30B C25B C26B C27B 2.5(15) . . . . ?
C22B C25B C26B C27B 175.6(10) . . . . ?
C25A C26A C27A C28A -3.3(16) . . . . ?
C25B C26B C27B C28B -1.5(17) . . . . ?
C26A C27A C28A C29A 2.7(16) . . . . ?
C26B C27B C28B C29B 0.8(18) . . . . ?
C27A C28A C29A C30A -1.0(16) . . . . ?
C27B C28B C29B C30B -1.3(17) . . . . ?
C28A C29A C30A C25A 0.0(17) . . . . ?
C26A C25A C30A C29A -0.6(16) . . . . ?
C22A C25A C30A C29A -176.2(10) . . . . ?
C28B C29B C30B C25B 2.4(14) . . . . ?
C26B C25B C30B C29B -3.0(12) . . . . ?
C22B C25B C30B C29B -176.0(9) . . . . ?
O200 O200 N201 C202 180.0(5) 2_354 . . . ?
C300 C300 C301 C302 -15.6(3) 2_354 . . . ?
C300 C301 C302 C302 3.5(3) . . . 2_354 ?
F14 P3 F13 F19 -100.3 . . . . ?
F15 P3 F13 F19 -175(100) . . . . ?
F18 P3 F13 F19 -12.8 . . . . ?
F16 P3 F13 F19 57.3 . . . . ?
F17 P3 F13 F19 170.3 . . . . ?
F14 P3 F18 F19 98.7 . . . . ?
F13 P3 F18 F19 14.1 . . . . ?
F15 P3 F18 F19 -167.3 . . . . ?
F16 P3 F18 F19 -66.8 . . . . ?
F17 P3 F18 F19 164.5 . . . . ?
P3 F18 F19 F13 -13.3 . . . . ?
P3 F13 F19 F18 13.8 . . . . ?
F14 P3 F19 F18 -82.7 . . . . ?
F13 P3 F19 F18 -162.4 . . . . ?
F15 P3 F19 F18 17.1 . . . . ?
F16 P3 F19 F18 91.6 . . . . ?
F17 P3 F19 F18 -177.4 . . . . ?
F14 P3 F19 F13 79.7 . . . . ?
F15 P3 F19 F13 179.5 . . . . ?
F18 P3 F19 F13 162.4 . . . . ?
F16 P3 F19 F13 -106.1 . . . . ?
F17 P3 F19 F13 -15.0 . . . . ?
