#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/94/7009422.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_7009422
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 H45 B2 F8 N8 O0.5 Zn'
_chemical_formula_weight         1101.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                97.010(10)
_cell_angle_beta                 99.500(10)
_cell_angle_gamma                93.070(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2890(10)
_cell_length_b                   13.6880(10)
_cell_length_c                   20.2780(10)
_cell_measurement_temperature    173(2)
_cell_volume                     2516.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.1179
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17830
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.8045
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         11395
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0725
_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)+(0.0429P)²+3.4983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                7274
_reflns_number_total             11395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000871k.txt
_cod_data_source_block           mh008
_cod_original_formula_sum        'C58 H45 B2 F8 N8 O0.50 Zn'
_cod_database_code               7009422
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.05972(4) 0.44580(3) 0.22880(2) 0.02602(13) Uani 1 1 d . . .
C2A C -0.0777(4) 0.6462(3) 0.20423(19) 0.0314(9) Uani 1 1 d . . .
H2A H -0.0358 0.6671 0.2501 0.038 Uiso 1 1 calc R . .
C2B C 0.3700(4) 0.5023(3) 0.19197(19) 0.0324(9) Uani 1 1 d . . .
H2B H 0.3329 0.4638 0.1498 0.039 Uiso 1 1 calc R . .
C3A C -0.1649(4) 0.7083(3) 0.1697(2) 0.0343(9) Uani 1 1 d . . .
H3A H -0.1844 0.7704 0.1916 0.041 Uiso 1 1 calc R . .
C3B C 0.5123(4) 0.5451(3) 0.2030(2) 0.0356(9) Uani 1 1 d . . .
H3B H 0.5715 0.5367 0.1690 0.043 Uiso 1 1 calc R . .
C4A C -0.2231(4) 0.6789(3) 0.1029(2) 0.0393(10) Uani 1 1 d . . .
H4A H -0.2822 0.7209 0.0779 0.047 Uiso 1 1 calc R . .
C4B C 0.5654(4) 0.6003(3) 0.2647(2) 0.0368(9) Uani 1 1 d . . .
H4B H 0.6622 0.6307 0.2736 0.044 Uiso 1 1 calc R . .
C5A C -0.1948(4) 0.5876(3) 0.07243(19) 0.0317(9) Uani 1 1 d . . .
H5A H -0.2345 0.5658 0.0264 0.038 Uiso 1 1 calc R . .
C5B C 0.4774(4) 0.6114(3) 0.31358(19) 0.0322(9) Uani 1 1 d . . .
H5B H 0.5132 0.6485 0.3564 0.039 Uiso 1 1 calc R . .
C6A C -0.1074(4) 0.5284(3) 0.11040(17) 0.0254(8) Uani 1 1 d . . .
C6B C 0.3348(4) 0.5668(3) 0.29869(17) 0.0264(8) Uani 1 1 d . . .
C7A C -0.0729(4) 0.4272(3) 0.08359(17) 0.0246(8) Uani 1 1 d . . .
C7B C 0.2299(4) 0.5766(3) 0.34639(17) 0.0259(8) Uani 1 1 d . . .
C9A C 0.0405(4) 0.2875(3) 0.11233(17) 0.0256(8) Uani 1 1 d . . .
C9B C -0.0018(4) 0.5235(3) 0.36377(17) 0.0242(8) Uani 1 1 d . . .
C10A C -0.0027(4) 0.2387(3) 0.04731(18) 0.0289(8) Uani 1 1 d . . .
H10A H 0.0226 0.1731 0.0363 0.035 Uiso 1 1 calc R . .
C10B C 0.0154(4) 0.5855(3) 0.42437(17) 0.0284(8) Uani 1 1 d . . .
H10B H -0.0608 0.5870 0.4504 0.034 Uiso 1 1 calc R . .
C11A C -0.0838(4) 0.2867(3) -0.00194(17) 0.0269(8) Uani 1 1 d . . .
C11B C 0.1448(4) 0.6461(3) 0.44745(17) 0.0280(8) Uani 1 1 d . . .
C12A C -0.1169(4) 0.3833(3) 0.01759(18) 0.0281(8) Uani 1 1 d . . .
H12A H -0.1697 0.4190 -0.0146 0.034 Uiso 1 1 calc R . .
C12B C 0.2534(4) 0.6396(3) 0.40646(18) 0.0309(9) Uani 1 1 d . . .
H12B H 0.3434 0.6787 0.4202 0.037 Uiso 1 1 calc R . .
C13A C 0.1297(4) 0.2453(3) 0.16877(17) 0.0270(8) Uani 1 1 d . . .
C13B C -0.1359(4) 0.4579(3) 0.33369(18) 0.0259(8) Uani 1 1 d . . .
C15A C 0.2255(4) 0.2703(3) 0.28317(18) 0.0304(8) Uani 1 1 d . . .
H15A H 0.2368 0.3101 0.3258 0.036 Uiso 1 1 calc R . .
C15B C -0.2538(4) 0.3544(3) 0.23955(19) 0.0304(8) Uani 1 1 d . . .
H15B H -0.2550 0.3244 0.1947 0.036 Uiso 1 1 calc R . .
C16A C 0.2924(4) 0.1822(3) 0.27858(19) 0.0353(9) Uani 1 1 d . . .
H16A H 0.3473 0.1611 0.3174 0.042 Uiso 1 1 calc R . .
C16B C -0.3744(4) 0.3359(3) 0.2704(2) 0.0375(10) Uani 1 1 d . . .
H16B H -0.4560 0.2934 0.2473 0.045 Uiso 1 1 calc R . .
C17A C 0.2774(4) 0.1260(3) 0.2166(2) 0.0392(10) Uani 1 1 d . . .
H17A H 0.3243 0.0661 0.2121 0.047 Uiso 1 1 calc R . .
C17B C -0.3720(4) 0.3808(3) 0.3351(2) 0.0357(9) Uani 1 1 d . . .
H17B H -0.4519 0.3686 0.3576 0.043 Uiso 1 1 calc R . .
C18A C 0.1937(4) 0.1565(3) 0.1605(2) 0.0379(10) Uani 1 1 d . . .
H18A H 0.1807 0.1175 0.1175 0.045 Uiso 1 1 calc R . .
C18B C -0.2528(4) 0.4437(3) 0.36738(19) 0.0315(9) Uani 1 1 d . . .
H18B H -0.2507 0.4766 0.4116 0.038 Uiso 1 1 calc R . .
C19A C -0.1302(4) 0.2390(3) -0.07270(17) 0.0283(8) Uani 1 1 d . . .
C19B C 0.1643(4) 0.7164(3) 0.51021(17) 0.0291(8) Uani 1 1 d . . .
C20A C -0.0647(4) 0.1560(3) -0.09784(18) 0.0305(8) Uani 1 1 d . . .
H20A H 0.0068 0.1272 -0.0687 0.037 Uiso 1 1 calc R . .
C20B C 0.2901(4) 0.7801(3) 0.53212(19) 0.0363(9) Uani 1 1 d . . .
H20B H 0.3646 0.7800 0.5052 0.044 Uiso 1 1 calc R . .
C21A C -0.1029(4) 0.1156(3) -0.16471(18) 0.0320(9) Uani 1 1 d . . .
H21A H -0.0572 0.0590 -0.1804 0.038 Uiso 1 1 calc R . .
C21B C 0.3089(4) 0.8432(3) 0.59212(19) 0.0349(9) Uani 1 1 d . . .
H21B H 0.3959 0.8857 0.6052 0.042 Uiso 1 1 calc R . .
C22A C -0.2068(4) 0.1552(3) -0.21028(18) 0.0302(8) Uani 1 1 d . . .
C22B C 0.2039(4) 0.8463(3) 0.63389(18) 0.0311(8) Uani 1 1 d . . .
C23A C -0.2743(4) 0.2365(3) -0.18387(19) 0.0359(9) Uani 1 1 d . . .
H23A H -0.3470 0.2647 -0.2128 0.043 Uiso 1 1 calc R . .
C23B C 0.0768(4) 0.7837(3) 0.61153(19) 0.0359(9) Uani 1 1 d . . .
H23B H 0.0013 0.7850 0.6380 0.043 Uiso 1 1 calc R . .
C24A C -0.2380(4) 0.2770(3) -0.11684(19) 0.0345(9) Uani 1 1 d . . .
H24A H -0.2873 0.3315 -0.1006 0.041 Uiso 1 1 calc R . .
C24B C 0.0583(4) 0.7200(3) 0.55184(19) 0.0368(9) Uani 1 1 d . . .
H24B H -0.0288 0.6777 0.5388 0.044 Uiso 1 1 calc R . .
C25A C -0.2419(4) 0.1138(3) -0.28262(18) 0.0345(9) Uani 1 1 d . . .
C25B C 0.2279(4) 0.9104(3) 0.69985(18) 0.0311(9) Uani 1 1 d . . .
C26A C -0.1486(6) 0.0519(4) -0.3123(2) 0.0540(12) Uani 1 1 d . . .
H26A H -0.0587 0.0387 -0.2863 0.065 Uiso 1 1 calc R . .
C26B C 0.3167(5) 0.9974(3) 0.7118(2) 0.0424(10) Uani 1 1 d . . .
H26B H 0.3628 1.0173 0.6766 0.051 Uiso 1 1 calc R . .
C27A C -0.1851(7) 0.0095(4) -0.3791(2) 0.0650(15) Uani 1 1 d . . .
H27A H -0.1220 -0.0342 -0.3979 0.078 Uiso 1 1 calc R . .
C27B C 0.3399(5) 1.0564(3) 0.7737(2) 0.0466(11) Uani 1 1 d . . .
H27B H 0.4002 1.1163 0.7804 0.056 Uiso 1 1 calc R . .
C28A C -0.3134(6) 0.0306(4) -0.4183(2) 0.0628(15) Uani 1 1 d . . .
H28A H -0.3378 0.0023 -0.4642 0.075 Uiso 1 1 calc R . .
C28B C 0.2755(4) 1.0281(3) 0.8258(2) 0.0390(10) Uani 1 1 d . . .
H28B H 0.2923 1.0679 0.8685 0.047 Uiso 1 1 calc R . .
C29A C -0.4043(5) 0.0921(4) -0.3907(2) 0.0521(12) Uani 1 1 d . . .
H29A H -0.4920 0.1070 -0.4177 0.062 Uiso 1 1 calc R . .
C29B C 0.1863(4) 0.9416(3) 0.8152(2) 0.0384(10) Uani 1 1 d . . .
H29B H 0.1412 0.9218 0.8507 0.046 Uiso 1 1 calc R . .
C30A C -0.3700(5) 0.1331(3) -0.32362(19) 0.0415(10) Uani 1 1 d . . .
H30A H -0.4354 0.1754 -0.3052 0.050 Uiso 1 1 calc R . .
C30B C 0.1628(4) 0.8840(3) 0.7530(2) 0.0376(9) Uani 1 1 d . . .
H30B H 0.1007 0.8249 0.7462 0.045 Uiso 1 1 calc R . .
N1A N -0.0501(3) 0.5578(2) 0.17534(14) 0.0268(7) Uani 1 1 d . . .
N1B N 0.2832(3) 0.5132(2) 0.23839(14) 0.0272(7) Uani 1 1 d . . .
N8A N 0.0044(3) 0.3793(2) 0.12943(14) 0.0250(6) Uani 1 1 d . . .
N8B N 0.1038(3) 0.5200(2) 0.32580(14) 0.0260(7) Uani 1 1 d . . .
N14A N 0.1455(3) 0.3012(2) 0.22950(14) 0.0268(7) Uani 1 1 d . . .
N14B N -0.1372(3) 0.4129(2) 0.27104(14) 0.0264(7) Uani 1 1 d . . .
N40 N 0.1747(5) 1.0043(3) -0.0184(2) 0.0587(11) Uani 1 1 d . . .
C41 C 0.2754(5) 0.9881(3) 0.0179(2) 0.0422(10) Uani 1 1 d . . .
C42 C 0.4010(5) 0.9684(4) 0.0648(2) 0.0547(12) Uani 1 1 d . . .
H42A H 0.4561 0.9191 0.0426 0.082 Uiso 1 1 calc R . .
H42B H 0.3686 0.9433 0.1036 0.082 Uiso 1 1 calc R . .
H42C H 0.4637 1.0295 0.0802 0.082 Uiso 1 1 calc R . .
N43 N -0.1592(6) 0.7725(4) 0.3386(2) 0.0901(17) Uani 1 1 d . . .
C44 C -0.1437(6) 0.8226(4) 0.3879(3) 0.0577(13) Uani 1 1 d . . .
C45 C -0.1247(6) 0.8859(4) 0.4514(2) 0.0689(15) Uani 1 1 d . . .
H45A H -0.1614 0.9501 0.4440 0.103 Uiso 1 1 calc R . .
H45B H -0.0205 0.8948 0.4713 0.103 Uiso 1 1 calc R . .
H45C H -0.1793 0.8556 0.4821 0.103 Uiso 1 1 calc R . .
B1 B 0.3495(4) 0.3120(5) 0.4815(2) 0.068(4) Uani 0.583(12) 1 d PD A 1
F1 F 0.4603(7) 0.3547(6) 0.4540(4) 0.103(4) Uani 0.583(12) 1 d PD A 1
F2 F 0.2640(8) 0.2433(5) 0.4329(3) 0.076(3) Uani 0.583(12) 1 d PD A 1
F3 F 0.4099(6) 0.2655(7) 0.5353(3) 0.094(4) Uani 0.583(12) 1 d PD A 1
F4 F 0.2635(6) 0.3844(5) 0.5037(5) 0.111(5) Uani 0.583(12) 1 d PD A 1
B1B B 0.3486(6) 0.3418(5) 0.4763(3) 0.050(5) Uani 0.417(12) 1 d PD A 2
F1B F 0.3248(13) 0.3312(7) 0.5408(3) 0.091(4) Uani 0.417(12) 1 d PD A 2
F2B F 0.2468(7) 0.4012(6) 0.4471(6) 0.088(4) Uani 0.417(12) 1 d PD A 2
F3B F 0.4883(6) 0.3850(8) 0.4796(6) 0.081(4) Uani 0.417(12) 1 d PD A 2
F4B F 0.3343(13) 0.2499(6) 0.4377(5) 0.096(4) Uani 0.417(12) 1 d PD A 2
B2 B 0.4843(3) 0.2862(2) 0.06272(14) 0.0594(17) Uani 0.764(5) 1 d PD B 3
F5 F 0.5802(4) 0.3700(3) 0.0774(3) 0.1062(18) Uani 0.764(5) 1 d PD B 3
F6 F 0.5194(5) 0.2242(3) 0.1111(2) 0.133(3) Uani 0.764(5) 1 d PD B 3
F7 F 0.4949(5) 0.2379(4) -0.00020(18) 0.138(3) Uani 0.764(5) 1 d PD B 3
F8 F 0.3427(3) 0.3130(3) 0.0626(2) 0.0953(15) Uani 0.764(5) 1 d PD B 3
B2B B 0.4993(7) 0.2769(6) 0.0520(4) 0.0594(17) Uani 0.236(5) 1 d PD B 4
F5B F 0.5339(12) 0.3448(8) 0.0107(6) 0.107(6) Uani 0.236(5) 1 d PD B 4
F6B F 0.6259(9) 0.2377(8) 0.0803(6) 0.082(5) Uani 0.236(5) 1 d PD B 4
F7B F 0.4035(11) 0.2018(7) 0.0144(6) 0.068(5) Uani 0.236(5) 1 d PD B 4
F8B F 0.4341(12) 0.3233(9) 0.1028(5) 0.0953(15) Uani 0.236(5) 1 d PD B 4
O1 O -0.4337(8) 0.4594(6) -0.0445(4) 0.083(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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 Zn1 N8A 175.65(12) . . ?
N8B Zn1 N14A 108.72(11) . . ?
N8A Zn1 N14A 75.51(11) . . ?
N8B Zn1 N1A 100.23(11) . . ?
N8A Zn1 N1A 75.57(11) . . ?
N14A Zn1 N1A 151.04(11) . . ?
N8B Zn1 N14B 75.61(11) . . ?
N8A Zn1 N14B 103.07(11) . . ?
N14A Zn1 N14B 97.57(11) . . ?
N1A Zn1 N14B 90.37(11) . . ?
N8B Zn1 N1B 75.91(11) . . ?
N8A Zn1 N1B 105.48(11) . . ?
N14A Zn1 N1B 89.70(11) . . ?
N1A Zn1 N1B 96.52(11) . . ?
N14B Zn1 N1B 151.45(11) . . ?
N1A C2A C3A 122.2(3) . . ?
N1B C2B C3B 122.7(3) . . ?
C4A C3A C2A 118.8(4) . . ?
C4B C3B C2B 118.1(3) . . ?
C3A C4A C5A 119.5(4) . . ?
C3B C4B C5B 120.0(3) . . ?
C4A C5A C6A 118.7(4) . . ?
C4B C5B C6B 118.7(3) . . ?
N1A C6A C5A 121.6(3) . . ?
N1A C6A C7A 114.8(3) . . ?
C5A C6A C7A 123.5(3) . . ?
N1B C6B C5B 121.2(3) . . ?
N1B C6B C7B 115.6(3) . . ?
C5B C6B C7B 123.2(3) . . ?
N8A C7A C12A 120.9(3) . . ?
N8A C7A C6A 114.4(3) . . ?
C12A C7A C6A 124.6(3) . . ?
N8B C7B C12B 121.1(3) . . ?
N8B C7B C6B 114.3(3) . . ?
C12B C7B C6B 124.6(3) . . ?
N8A C9A C10A 121.4(3) . . ?
N8A C9A C13A 113.9(3) . . ?
C10A C9A C13A 124.8(3) . . ?
N8B C9B C10B 121.2(3) . . ?
N8B C9B C13B 113.9(3) . . ?
C10B C9B C13B 124.8(3) . . ?
C9A C10A C11A 119.7(3) . . ?
C9B C10B C11B 120.3(3) . . ?
C12A C11A C10A 117.2(3) . . ?
C12A C11A C19A 120.7(3) . . ?
C10A C11A C19A 122.1(3) . . ?
C10B C11B C12B 116.7(3) . . ?
C10B C11B C19B 121.8(3) . . ?
C12B C11B C19B 121.5(3) . . ?
C7A C12A C11A 120.3(3) . . ?
C7B C12B C11B 120.4(3) . . ?
N14A C13A C18A 121.7(3) . . ?
N14A C13A C9A 114.8(3) . . ?
C18A C13A C9A 123.5(3) . . ?
N14B C13B C18B 121.6(3) . . ?
N14B C13B C9B 115.3(3) . . ?
C18B C13B C9B 123.2(3) . . ?
N14A C15A C16A 122.1(3) . . ?
N14B C15B C16B 122.1(3) . . ?
C17A C16A C15A 118.5(3) . . ?
C17B C16B C15B 118.4(3) . . ?
C16A C17A C18A 120.1(4) . . ?
C16B C17B C18B 119.7(3) . . ?
C13A C18A C17A 118.3(4) . . ?
C17B C18B C13B 118.7(3) . . ?
C24A C19A C20A 117.7(3) . . ?
C24A C19A C11A 121.2(3) . . ?
C20A C19A C11A 121.1(3) . . ?
C20B C19B C24B 116.6(3) . . ?
C20B C19B C11B 122.3(3) . . ?
C24B C19B C11B 121.1(3) . . ?
C21A C20A C19A 120.6(3) . . ?
C21B C20B C19B 121.6(3) . . ?
C20A C21A C22A 122.3(3) . . ?
C20B C21B C22B 121.8(4) . . ?
C23A C22A C21A 116.3(3) . . ?
C23A C22A C25A 122.0(3) . . ?
C21A C22A C25A 121.7(3) . . ?
C21B C22B C23B 116.6(3) . . ?
C21B C22B C25B 121.7(3) . . ?
C23B C22B C25B 121.7(3) . . ?
C24A C23A C22A 121.9(4) . . ?
C24B C23B C22B 121.6(3) . . ?
C23A C24A C19A 121.1(3) . . ?
C23B C24B C19B 121.7(3) . . ?
C30A C25A C26A 117.1(4) . . ?
C30A C25A C22A 121.6(4) . . ?
C26A C25A C22A 121.3(4) . . ?
C26B C25B C30B 117.2(3) . . ?
C26B C25B C22B 122.0(3) . . ?
C30B C25B C22B 120.8(4) . . ?
C27A C26A C25A 121.1(5) . . ?
C25B C26B C27B 121.7(4) . . ?
C28A C27A C26A 120.1(5) . . ?
C28B C27B C26B 120.0(4) . . ?
C29A C28A C27A 119.7(4) . . ?
C27B C28B C29B 119.5(4) . . ?
C28A C29A C30A 120.5(5) . . ?
C28B C29B C30B 119.9(4) . . ?
C29A C30A C25A 121.4(4) . . ?
C29B C30B C25B 121.6(4) . . ?
C2A N1A C6A 119.2(3) . . ?
C2A N1A Zn1 125.0(2) . . ?
C6A N1A Zn1 115.3(2) . . ?
C2B N1B C6B 119.3(3) . . ?
C2B N1B Zn1 126.3(2) . . ?
C6B N1B Zn1 114.3(2) . . ?
C9A N8A C7A 120.5(3) . . ?
C9A N8A Zn1 120.0(2) . . ?
C7A N8A Zn1 119.5(2) . . ?
C9B N8B C7B 120.2(3) . . ?
C9B N8B Zn1 119.7(2) . . ?
C7B N8B Zn1 119.3(2) . . ?
C15A N14A C13A 119.3(3) . . ?
C15A N14A Zn1 124.8(2) . . ?
C13A N14A Zn1 115.5(2) . . ?
C15B N14B C13B 119.5(3) . . ?
C15B N14B Zn1 125.6(2) . . ?
C13B N14B Zn1 114.9(2) . . ?
N40 C41 C42 178.8(5) . . ?
N43 C44 C45 179.3(6) . . ?
F1 B1 F3 109.53(9) . . ?
F1 B1 F4 109.44(9) . . ?
F3 B1 F4 109.50(9) . . ?
F1 B1 F2 109.49(9) . . ?
F3 B1 F2 109.41(9) . . ?
F4 B1 F2 109.46(9) . . ?
F3B B1B F1B 109.48(9) . . ?
F3B B1B F4B 109.50(9) . . ?
F1B B1B F4B 109.45(9) . . ?
F3B B1B F2B 109.46(9) . . ?
F1B B1B F2B 109.48(9) . . ?
F4B B1B F2B 109.46(9) . . ?
F7 B2 F6 109.64(9) . . ?
F7 B2 F8 109.45(9) . . ?
F6 B2 F8 109.51(9) . . ?
F7 B2 F5 109.50(9) . . ?
F6 B2 F5 109.41(9) . . ?
F8 B2 F5 109.31(9) . . ?
F7B B2B F6B 109.52(9) . . ?
F7B B2B F8B 109.45(9) . . ?
F6B B2B F8B 109.46(9) . . ?
F7B B2B F5B 109.47(9) . . ?
F6B B2B F5B 109.45(9) . . ?
F8B B2B F5B 109.47(9) . . ?
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
Zn1 N8B 2.066(3) . ?
Zn1 N8A 2.077(3) . ?
Zn1 N14A 2.174(3) . ?
Zn1 N1A 2.185(3) . ?
Zn1 N14B 2.192(3) . ?
Zn1 N1B 2.194(3) . ?
C2A N1A 1.336(4) . ?
C2A C3A 1.379(5) . ?
C2B N1B 1.338(4) . ?
C2B C3B 1.388(5) . ?
C3A C4A 1.375(5) . ?
C3B C4B 1.381(5) . ?
C4A C5A 1.383(5) . ?
C4B C5B 1.385(5) . ?
C5A C6A 1.387(5) . ?
C5B C6B 1.397(5) . ?
C6A N1A 1.340(4) . ?
C6A C7A 1.496(5) . ?
C6B N1B 1.347(4) . ?
C6B C7B 1.482(5) . ?
C7A N8A 1.338(4) . ?
C7A C12A 1.384(5) . ?
C7B N8B 1.345(4) . ?
C7B C12B 1.382(5) . ?
C9A N8A 1.337(4) . ?
C9A C10A 1.388(5) . ?
C9A C13A 1.493(5) . ?
C9B N8B 1.343(4) . ?
C9B C10B 1.386(5) . ?
C9B C13B 1.492(5) . ?
C10A C11A 1.400(5) . ?
C10B C11B 1.402(5) . ?
C11A C12A 1.399(5) . ?
C11A C19A 1.486(5) . ?
C11B C12B 1.409(5) . ?
C11B C19B 1.478(5) . ?
C13A N14A 1.349(4) . ?
C13A C18A 1.386(5) . ?
C13B N14B 1.340(4) . ?
C13B C18B 1.392(5) . ?
C15A N14A 1.340(4) . ?
C15A C16A 1.386(5) . ?
C15B N14B 1.333(4) . ?
C15B C16B 1.396(5) . ?
C16A C17A 1.373(5) . ?
C16B C17B 1.376(5) . ?
C17A C18A 1.391(5) . ?
C17B C18B 1.385(5) . ?
C19A C24A 1.395(5) . ?
C19A C20A 1.398(5) . ?
C19B C20B 1.395(5) . ?
C19B C24B 1.399(5) . ?
C20A C21A 1.381(5) . ?
C20B C21B 1.384(5) . ?
C21A C22A 1.401(5) . ?
C21B C22B 1.392(5) . ?
C22A C23A 1.399(5) . ?
C22A C25A 1.483(5) . ?
C22B C23B 1.398(5) . ?
C22B C25B 1.484(5) . ?
C23A C24A 1.383(5) . ?
C23B C24B 1.383(5) . ?
C25A C30A 1.392(6) . ?
C25A C26A 1.400(6) . ?
C25B C26B 1.384(5) . ?
C25B C30B 1.394(5) . ?
C26A C27A 1.385(6) . ?
C26B C27B 1.386(5) . ?
C27A C28A 1.385(7) . ?
C27B C28B 1.380(6) . ?
C28A C29A 1.361(7) . ?
C28B C29B 1.382(6) . ?
C29A C30A 1.385(5) . ?
C29B C30B 1.383(5) . ?
N40 C41 1.140(5) . ?
C41 C42 1.439(6) . ?
N43 C44 1.124(6) . ?
C44 C45 1.441(6) . ?
B1 F1 1.3849(9) . ?
B1 F3 1.3850(9) . ?
B1 F4 1.3851(9) . ?
B1 F2 1.3852(9) . ?
B1B F3B 1.3850(9) . ?
B1B F1B 1.3850(9) . ?
B1B F4B 1.3851(9) . ?
B1B F2B 1.3851(9) . ?
B2 F7 1.3845(9) . ?
B2 F6 1.3845(9) . ?
B2 F8 1.3851(9) . ?
B2 F5 1.3854(9) . ?
B2B F7B 1.3850(9) . ?
B2B F6B 1.3851(9) . ?
B2B F8B 1.3852(9) . ?
B2B F5B 1.3852(9) . ?
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
N1A C2A C3A C4A -1.2(6) . . . . ?
N1B C2B C3B C4B 0.5(6) . . . . ?
C2A C3A C4A C5A 1.0(6) . . . . ?
C2B C3B C4B C5B 0.2(6) . . . . ?
C3A C4A C5A C6A -0.3(6) . . . . ?
C3B C4B C5B C6B -0.7(6) . . . . ?
C4A C5A C6A N1A -0.1(5) . . . . ?
C4A C5A C6A C7A 178.1(3) . . . . ?
C4B C5B C6B N1B 0.6(6) . . . . ?
C4B C5B C6B C7B -177.9(4) . . . . ?
N1A C6A C7A N8A 3.0(4) . . . . ?
C5A C6A C7A N8A -175.4(3) . . . . ?
N1A C6A C7A C12A -178.0(3) . . . . ?
C5A C6A C7A C12A 3.7(5) . . . . ?
N1B C6B C7B N8B 8.1(5) . . . . ?
C5B C6B C7B N8B -173.3(3) . . . . ?
N1B C6B C7B C12B -170.2(3) . . . . ?
C5B C6B C7B C12B 8.5(6) . . . . ?
N8A C9A C10A C11A 1.0(5) . . . . ?
C13A C9A C10A C11A -178.6(3) . . . . ?
N8B C9B C10B C11B -0.2(5) . . . . ?
C13B C9B C10B C11B -178.5(3) . . . . ?
C9A C10A C11A C12A 0.2(5) . . . . ?
C9A C10A C11A C19A 178.6(3) . . . . ?
C9B C10B C11B C12B -0.4(5) . . . . ?
C9B C10B C11B C19B 177.2(3) . . . . ?
N8A C7A C12A C11A 1.5(5) . . . . ?
C6A C7A C12A C11A -177.5(3) . . . . ?
C10A C11A C12A C7A -1.4(5) . . . . ?
C19A C11A C12A C7A -179.8(3) . . . . ?
N8B C7B C12B C11B -0.3(6) . . . . ?
C6B C7B C12B C11B 177.8(3) . . . . ?
C10B C11B C12B C7B 0.6(5) . . . . ?
C19B C11B C12B C7B -177.0(3) . . . . ?
N8A C9A C13A N14A 7.3(4) . . . . ?
C10A C9A C13A N14A -173.0(3) . . . . ?
N8A C9A C13A C18A -172.0(3) . . . . ?
C10A C9A C13A C18A 7.7(6) . . . . ?
N8B C9B C13B N14B -6.2(4) . . . . ?
C10B C9B C13B N14B 172.2(3) . . . . ?
N8B C9B C13B C18B 174.1(3) . . . . ?
C10B C9B C13B C18B -7.5(6) . . . . ?
N14A C15A C16A C17A 1.1(6) . . . . ?
N14B C15B C16B C17B 0.7(6) . . . . ?
C15A C16A C17A C18A -1.5(6) . . . . ?
C15B C16B C17B C18B 1.1(6) . . . . ?
N14A C13A C18A C17A -0.8(6) . . . . ?
C9A C13A C18A C17A 178.5(3) . . . . ?
C16A C17A C18A C13A 1.4(6) . . . . ?
C16B C17B C18B C13B -1.7(6) . . . . ?
N14B C13B C18B C17B 0.6(6) . . . . ?
C9B C13B C18B C17B -179.7(3) . . . . ?
C12A C11A C19A C24A -16.9(5) . . . . ?
C10A C11A C19A C24A 164.8(4) . . . . ?
C12A C11A C19A C20A 161.5(3) . . . . ?
C10A C11A C19A C20A -16.8(5) . . . . ?
C10B C11B C19B C20B -177.2(4) . . . . ?
C12B C11B C19B C20B 0.3(6) . . . . ?
C10B C11B C19B C24B 4.8(6) . . . . ?
C12B C11B C19B C24B -177.7(4) . . . . ?
C24A C19A C20A C21A 2.1(5) . . . . ?
C11A C19A C20A C21A -176.4(3) . . . . ?
C24B C19B C20B C21B 0.2(6) . . . . ?
C11B C19B C20B C21B -177.9(4) . . . . ?
C19A C20A C21A C22A 0.4(6) . . . . ?
C19B C20B C21B C22B 0.3(6) . . . . ?
C20A C21A C22A C23A -2.2(6) . . . . ?
C20A C21A C22A C25A 177.2(3) . . . . ?
C20B C21B C22B C23B -1.3(6) . . . . ?
C20B C21B C22B C25B 176.8(4) . . . . ?
C21A C22A C23A C24A 1.4(6) . . . . ?
C25A C22A C23A C24A -177.9(4) . . . . ?
C21B C22B C23B C24B 1.7(6) . . . . ?
C25B C22B C23B C24B -176.3(4) . . . . ?
C22A C23A C24A C19A 1.0(6) . . . . ?
C20A C19A C24A C23A -2.8(6) . . . . ?
C11A C19A C24A C23A 175.7(4) . . . . ?
C22B C23B C24B C19B -1.3(6) . . . . ?
C20B C19B C24B C23B 0.2(6) . . . . ?
C11B C19B C24B C23B 178.4(4) . . . . ?
C23A C22A C25A C30A -18.9(6) . . . . ?
C21A C22A C25A C30A 161.7(4) . . . . ?
C23A C22A C25A C26A 162.2(4) . . . . ?
C21A C22A C25A C26A -17.1(6) . . . . ?
C21B C22B C25B C26B 28.3(6) . . . . ?
C23B C22B C25B C26B -153.7(4) . . . . ?
C21B C22B C25B C30B -150.7(4) . . . . ?
C23B C22B C25B C30B 27.2(5) . . . . ?
C30A C25A C26A C27A -2.0(7) . . . . ?
C22A C25A C26A C27A 176.8(4) . . . . ?
C30B C25B C26B C27B -0.2(6) . . . . ?
C22B C25B C26B C27B -179.3(4) . . . . ?
C25A C26A C27A C28A 2.2(8) . . . . ?
C25B C26B C27B C28B 0.9(7) . . . . ?
C26A C27A C28A C29A -0.9(8) . . . . ?
C26B C27B C28B C29B -0.9(6) . . . . ?
C27A C28A C29A C30A -0.5(8) . . . . ?
C27B C28B C29B C30B 0.2(6) . . . . ?
C28A C29A C30A C25A 0.6(7) . . . . ?
C26A C25A C30A C29A 0.6(6) . . . . ?
C22A C25A C30A C29A -178.2(4) . . . . ?
C28B C29B C30B C25B 0.5(6) . . . . ?
C26B C25B C30B C29B -0.5(6) . . . . ?
C22B C25B C30B C29B 178.6(3) . . . . ?
C3A C2A N1A C6A 0.8(5) . . . . ?
C3A C2A N1A Zn1 -170.8(3) . . . . ?
C5A C6A N1A C2A -0.1(5) . . . . ?
C7A C6A N1A C2A -178.5(3) . . . . ?
C5A C6A N1A Zn1 172.3(3) . . . . ?
C7A C6A N1A Zn1 -6.1(4) . . . . ?
N8B Zn1 N1A C2A -1.6(3) . . . . ?
N8A Zn1 N1A C2A 177.3(3) . . . . ?
N14A Zn1 N1A C2A -179.7(2) . . . . ?
N14B Zn1 N1A C2A 73.9(3) . . . . ?
N1B Zn1 N1A C2A -78.4(3) . . . . ?
N8B Zn1 N1A C6A -173.5(2) . . . . ?
N8A Zn1 N1A C6A 5.4(2) . . . . ?
N14A Zn1 N1A C6A 8.5(4) . . . . ?
N14B Zn1 N1A C6A -98.0(2) . . . . ?
N1B Zn1 N1A C6A 109.7(2) . . . . ?
C3B C2B N1B C6B -0.7(6) . . . . ?
C3B C2B N1B Zn1 -177.8(3) . . . . ?
C5B C6B N1B C2B 0.1(5) . . . . ?
C7B C6B N1B C2B 178.7(3) . . . . ?
C5B C6B N1B Zn1 177.6(3) . . . . ?
C7B C6B N1B Zn1 -3.8(4) . . . . ?
N8B Zn1 N1B C2B 176.8(3) . . . . ?
N8A Zn1 N1B C2B -7.5(3) . . . . ?
N14A Zn1 N1B C2B 67.4(3) . . . . ?
N1A Zn1 N1B C2B -84.3(3) . . . . ?
N14B Zn1 N1B C2B 172.8(3) . . . . ?
N8B Zn1 N1B C6B -0.5(2) . . . . ?
N8A Zn1 N1B C6B 175.2(2) . . . . ?
N14A Zn1 N1B C6B -109.9(2) . . . . ?
N1A Zn1 N1B C6B 98.5(2) . . . . ?
N14B Zn1 N1B C6B -4.5(4) . . . . ?
C10A C9A N8A C7A -1.1(5) . . . . ?
C13A C9A N8A C7A 178.6(3) . . . . ?
C10A C9A N8A Zn1 175.9(2) . . . . ?
C13A C9A N8A Zn1 -4.3(4) . . . . ?
C12A C7A N8A C9A -0.2(5) . . . . ?
C6A C7A N8A C9A 178.9(3) . . . . ?
C12A C7A N8A Zn1 -177.2(2) . . . . ?
C6A C7A N8A Zn1 1.9(4) . . . . ?
N8B Zn1 N8A C9A -165.7(14) . . . . ?
N14A Zn1 N8A C9A 0.7(2) . . . . ?
N1A Zn1 N8A C9A 179.1(3) . . . . ?
N14B Zn1 N8A C9A -93.9(3) . . . . ?
N1B Zn1 N8A C9A 86.2(3) . . . . ?
N8B Zn1 N8A C7A 11.4(17) . . . . ?
N14A Zn1 N8A C7A 177.7(3) . . . . ?
N1A Zn1 N8A C7A -3.8(2) . . . . ?
N14B Zn1 N8A C7A 83.2(3) . . . . ?
N1B Zn1 N8A C7A -96.7(3) . . . . ?
C10B C9B N8B C7B 0.5(5) . . . . ?
C13B C9B N8B C7B 179.0(3) . . . . ?
C10B C9B N8B Zn1 -169.2(3) . . . . ?
C13B C9B N8B Zn1 9.3(4) . . . . ?
C12B C7B N8B C9B -0.3(5) . . . . ?
C6B C7B N8B C9B -178.6(3) . . . . ?
C12B C7B N8B Zn1 169.5(3) . . . . ?
C6B C7B N8B Zn1 -8.8(4) . . . . ?
N8A Zn1 N8B C9B 65.9(16) . . . . ?
N14A Zn1 N8B C9B -100.1(3) . . . . ?
N1A Zn1 N8B C9B 80.9(3) . . . . ?
N14B Zn1 N8B C9B -6.9(3) . . . . ?
N1B Zn1 N8B C9B 175.1(3) . . . . ?
N8A Zn1 N8B C7B -103.9(15) . . . . ?
N14A Zn1 N8B C7B 90.1(3) . . . . ?
N1A Zn1 N8B C7B -88.9(3) . . . . ?
N14B Zn1 N8B C7B -176.7(3) . . . . ?
N1B Zn1 N8B C7B 5.3(3) . . . . ?
C16A C15A N14A C13A -0.4(5) . . . . ?
C16A C15A N14A Zn1 -171.8(3) . . . . ?
C18A C13A N14A C15A 0.3(5) . . . . ?
C9A C13A N14A C15A -179.0(3) . . . . ?
C18A C13A N14A Zn1 172.5(3) . . . . ?
C9A C13A N14A Zn1 -6.8(4) . . . . ?
N8B Zn1 N14A C15A -5.8(3) . . . . ?
N8A Zn1 N14A C15A 175.3(3) . . . . ?
N1A Zn1 N14A C15A 172.2(2) . . . . ?
N14B Zn1 N14A C15A -83.1(3) . . . . ?
N1B Zn1 N14A C15A 69.2(3) . . . . ?
N8B Zn1 N14A C13A -177.5(2) . . . . ?
N8A Zn1 N14A C13A 3.6(2) . . . . ?
N1A Zn1 N14A C13A 0.5(4) . . . . ?
N14B Zn1 N14A C13A 105.2(2) . . . . ?
N1B Zn1 N14A C13A -102.5(2) . . . . ?
C16B C15B N14B C13B -1.8(5) . . . . ?
C16B C15B N14B Zn1 179.0(3) . . . . ?
C18B C13B N14B C15B 1.2(5) . . . . ?
C9B C13B N14B C15B -178.6(3) . . . . ?
C18B C13B N14B Zn1 -179.6(3) . . . . ?
C9B C13B N14B Zn1 0.7(4) . . . . ?
N8B Zn1 N14B C15B -177.8(3) . . . . ?
N8A Zn1 N14B C15B 6.5(3) . . . . ?
N14A Zn1 N14B C15B -70.3(3) . . . . ?
N1A Zn1 N14B C15B 81.7(3) . . . . ?
N1B Zn1 N14B C15B -173.8(3) . . . . ?
N8B Zn1 N14B C13B 3.0(2) . . . . ?
N8A Zn1 N14B C13B -172.7(2) . . . . ?
N14A Zn1 N14B C13B 110.5(2) . . . . ?
N1A Zn1 N14B C13B -97.5(2) . . . . ?
N1B Zn1 N14B C13B 7.0(4) . . . . ?
