#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:10:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180291 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/05/7150583.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_7150583
loop_
_publ_author_name
'Sooambar, Chloè'
'Troiani, Vincent'
'Bruno, Carlo'
'Marcaccio, Massimo'
'Paolucci, Francesco'
'Listorti, Andrea'
'Belbakra, Abdelhalim'
'Armaroli, Nicola'
'Magistrato, Alessandra'
'De Zorzi, Rita'
'Geremia, Silvano'
'Bonifazi, Davide'
_publ_section_title
;
 Synthesis, photophysical, electrochemical, and electrochemiluminescent
 properties of 5,15-bis(9-anthracenyl)porphyrin derivatives
;
_journal_issue                   11
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              2402
_journal_page_last               2413
_journal_paper_doi               10.1039/b820210a
_journal_volume                  7
_journal_year                    2009
_chemical_formula_sum            'C100.25 H94.25 Cl9.75 N7 Zn'
_chemical_formula_weight         1808.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_date             2009-01-20T19:17:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 129.106(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.9230(10)
_cell_length_b                   18.2620(10)
_cell_length_c                   29.8060(10)
_cell_measurement_temperature    100(2)
_cell_volume                     18130(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  MARCCD
_diffrn_measurement_method       'rotating on phi'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10045
_diffrn_reflns_theta_full        31.61
_diffrn_reflns_theta_max         31.61
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  1.0051
_exptl_absorpt_correction_T_min  0.9520
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7524
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         10045
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1236P)²+115.3136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2219
_reflns_number_gt                9060
_reflns_number_total             10045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820210a.txt
_cod_data_source_block           finale
_cod_database_code               7150583
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
Zn1 Zn 0.203800(18) 0.11544(3) 0.10546(3) 0.0365(3) Uani 1 1 d . . .
C1 C 0.27610(15) 0.0074(3) 0.1665(2) 0.0369(13) Uani 1 1 d . . .
C2 C 0.30319(15) 0.0623(3) 0.1780(2) 0.0356(13) Uani 1 1 d . . .
C3 C 0.29369(16) 0.1356(3) 0.1624(2) 0.0374(13) Uani 1 1 d . . .
C4 C 0.32179(16) 0.1919(3) 0.1750(2) 0.0409(14) Uani 1 1 d . . .
H4 H 0.3497 0.1854 0.195 0.049 Uiso 1 1 calc R . .
C5 C 0.30120(16) 0.2553(3) 0.1530(2) 0.0400(14) Uani 1 1 d . . .
H5 H 0.312 0.302 0.1556 0.048 Uiso 1 1 calc R . .
C6 C 0.25965(16) 0.2385(3) 0.1248(2) 0.0394(14) Uani 1 1 d . . .
C7 C 0.22814(16) 0.2884(3) 0.0923(2) 0.0387(13) Uani 1 1 d . . .
C8 C 0.18723(16) 0.2715(3) 0.0560(2) 0.0395(14) Uani 1 1 d . . .
C9 C 0.15519(17) 0.3227(3) 0.0187(3) 0.0452(15) Uani 1 1 d . . .
H9 H 0.158 0.3728 0.0132 0.054 Uiso 1 1 calc R . .
C10 C 0.12047(17) 0.2865(3) -0.0069(3) 0.0449(15) Uani 1 1 d . . .
H10 H 0.0942 0.3061 -0.034 0.054 Uiso 1 1 calc R . .
C11 C 0.13048(16) 0.2125(3) 0.0142(2) 0.0402(14) Uani 1 1 d . . .
C12 C 0.10286(15) 0.1576(3) 0.0008(2) 0.0393(13) Uani 1 1 d . . .
C13 C 0.11272(16) 0.0848(3) 0.0199(2) 0.0401(14) Uani 1 1 d . . .
C14 C 0.08395(17) 0.0262(3) -0.0018(3) 0.0447(15) Uani 1 1 d . . .
H14 H 0.0555 0.0308 -0.0284 0.054 Uiso 1 1 calc R . .
C15 C 0.10483(16) -0.0362(3) 0.0227(3) 0.0452(15) Uani 1 1 d . . .
H15 H 0.0939 -0.0839 0.0165 0.054 Uiso 1 1 calc R . .
C16 C 0.14680(16) -0.0174(3) 0.0601(2) 0.0384(13) Uani 1 1 d . . .
C17 C 0.17798(16) -0.0678(3) 0.0914(2) 0.0371(13) Uani 1 1 d . . .
C18 C 0.21914(16) -0.0511(3) 0.1263(2) 0.0372(13) Uani 1 1 d . . .
C19 C 0.25052(16) -0.1049(3) 0.1549(2) 0.0394(14) Uani 1 1 d . . .
H19 H 0.2473 -0.156 0.1564 0.047 Uiso 1 1 calc R . .
C20 C 0.28548(17) -0.0695(3) 0.1794(2) 0.0407(14) Uani 1 1 d . . .
H20 H 0.3114 -0.0911 0.2011 0.049 Uiso 1 1 calc R . .
C21 C 0.34478(16) 0.0393(3) 0.2024(3) 0.0397(14) Uani 1 1 d . . .
C22 C 0.35494(17) 0.0426(3) 0.1667(3) 0.0432(15) Uani 1 1 d . . .
H22 H 0.3354 0.0593 0.1281 0.052 Uiso 1 1 calc R . .
C23 C 0.39261(16) 0.0224(3) 0.1850(3) 0.0438(15) Uani 1 1 d . . .
C24 C 0.42034(18) -0.0019(3) 0.2422(3) 0.0525(17) Uani 1 1 d . . .
H24 H 0.4465 -0.0154 0.2562 0.063 Uiso 1 1 calc R . .
C25 C 0.41123(18) -0.0069(4) 0.2793(3) 0.0550(17) Uani 1 1 d . . .
C26 C 0.37327(17) 0.0140(3) 0.2587(3) 0.0501(16) Uani 1 1 d . . .
H26 H 0.3665 0.0111 0.2835 0.06 Uiso 1 1 calc R . .
C27 C 0.40225(18) 0.0284(4) 0.1442(3) 0.0566(17) Uani 1 1 d . . .
C28 C 0.4016(3) 0.1106(5) 0.1310(4) 0.094(3) Uani 1 1 d . . .
H28A H 0.4083 0.1162 0.1052 0.141 Uiso 1 1 calc R . .
H28B H 0.4214 0.1369 0.1672 0.141 Uiso 1 1 calc R . .
H28C H 0.3748 0.1306 0.1123 0.141 Uiso 1 1 calc R . .
C29 C 0.3694(3) -0.0056(5) 0.0861(4) 0.093(3) Uani 1 1 d . . .
H29A H 0.3764 -0.001 0.0605 0.14 Uiso 1 1 calc R . .
H29B H 0.344 0.0197 0.0687 0.14 Uiso 1 1 calc R . .
H29C H 0.3667 -0.0575 0.0913 0.14 Uiso 1 1 calc R . .
C30 C 0.4428(4) -0.0026(11) 0.1701(7) 0.233(11) Uani 1 1 d . . .
H30A H 0.4409 -0.056 0.1659 0.35 Uiso 1 1 calc R . .
H30B H 0.4618 0.0102 0.2112 0.35 Uiso 1 1 calc R . .
H30C H 0.4523 0.0177 0.1501 0.35 Uiso 1 1 calc R . .
C31 C 0.4408(2) -0.0391(5) 0.3404(3) 0.078(2) Uani 1 1 d . . .
C32 C 0.4242(3) -0.1133(6) 0.3412(4) 0.117(4) Uani 1 1 d . . .
H32A H 0.4435 -0.1362 0.3792 0.175 Uiso 1 1 calc R . .
H32B H 0.4199 -0.1453 0.3114 0.175 Uiso 1 1 calc R . .
H32C H 0.3987 -0.1056 0.3337 0.175 Uiso 1 1 calc R . .
C33 C 0.4820(2) -0.0530(6) 0.3571(4) 0.094(3) Uani 1 1 d . . .
H33A H 0.492 -0.0078 0.3525 0.142 Uiso 1 1 calc R . .
H33B H 0.4798 -0.0912 0.3321 0.142 Uiso 1 1 calc R . .
H33C H 0.5007 -0.0691 0.3975 0.142 Uiso 1 1 calc R . .
C34 C 0.4450(3) 0.0132(7) 0.3836(4) 0.109(3) Uani 1 1 d . . .
H34A H 0.4188 0.0198 0.3742 0.164 Uiso 1 1 calc R . .
H34B H 0.4549 0.0606 0.3819 0.164 Uiso 1 1 calc R . .
H34C H 0.464 -0.0072 0.4227 0.164 Uiso 1 1 calc R . .
C35 C 0.16685(15) -0.1474(3) 0.0831(2) 0.0393(14) Uani 1 1 d . . .
C36 C 0.16164(15) -0.1832(3) 0.1195(2) 0.0392(14) Uani 1 1 d . . .
C37 C 0.16657(17) -0.1468(3) 0.1653(3) 0.0482(15) Uani 1 1 d . . .
H37 H 0.1736 -0.0964 0.1717 0.058 Uiso 1 1 calc R . .
C38 C 0.1616(2) -0.1819(4) 0.2006(3) 0.0605(18) Uani 1 1 d . . .
H38 H 0.165 -0.1561 0.2311 0.073 Uiso 1 1 calc R . .
C39 C 0.15120(19) -0.2574(4) 0.1917(3) 0.0575(18) Uani 1 1 d . . .
H39 H 0.148 -0.2821 0.2166 0.069 Uiso 1 1 calc R . .
C40 C 0.14585(17) -0.2943(3) 0.1483(3) 0.0530(17) Uani 1 1 d . . .
H40 H 0.1384 -0.3445 0.1427 0.064 Uiso 1 1 calc R . .
C41 C 0.15109(15) -0.2598(3) 0.1101(3) 0.0411(14) Uani 1 1 d . . .
C42 C 0.14513(16) -0.2975(3) 0.0643(3) 0.0459(15) Uani 1 1 d . . .
C43 C 0.15010(16) -0.2606(3) 0.0278(3) 0.0446(15) Uani 1 1 d . . .
C44 C 0.14469(19) -0.2969(3) -0.0190(3) 0.0564(18) Uani 1 1 d . . .
H44 H 0.1371 -0.3471 -0.0263 0.068 Uiso 1 1 calc R . .
C45 C 0.1502(2) -0.2605(4) -0.0535(3) 0.068(2) Uani 1 1 d . . .
H45 H 0.1466 -0.2857 -0.0844 0.081 Uiso 1 1 calc R . .
C46 C 0.16131(19) -0.1857(4) -0.0437(3) 0.0589(17) Uani 1 1 d . . .
H46 H 0.1652 -0.1609 -0.0678 0.071 Uiso 1 1 calc R . .
C47 C 0.16623(17) -0.1501(3) -0.0005(3) 0.0483(15) Uani 1 1 d . . .
H47 H 0.1734 -0.0997 0.0053 0.058 Uiso 1 1 calc R . .
C48 C 0.16113(16) -0.1853(3) 0.0375(3) 0.0429(15) Uani 1 1 d . . .
C49 C 0.13326(18) -0.3768(3) 0.0554(3) 0.0531(17) Uani 1 1 d . . .
C50 C 0.1602(2) -0.4297(3) 0.0949(3) 0.065(2) Uani 1 1 d . . .
H50 H 0.1874 -0.4163 0.1246 0.079 Uiso 1 1 calc R . .
C51 C 0.1485(2) -0.5017(3) 0.0922(3) 0.066(2) Uani 1 1 d . . .
H51 H 0.1677 -0.5365 0.1198 0.079 Uiso 1 1 calc R . .
C52 C 0.10886(19) -0.5230(3) 0.0490(3) 0.0556(17) Uani 1 1 d . . .
C53 C 0.0822(2) -0.4714(3) 0.0090(3) 0.0611(18) Uani 1 1 d . . .
H53 H 0.0552 -0.4852 -0.0216 0.073 Uiso 1 1 calc R . .
C54 C 0.09426(19) -0.3991(3) 0.0127(3) 0.0558(17) Uani 1 1 d . . .
H54 H 0.0751 -0.3643 -0.0149 0.067 Uiso 1 1 calc R . .
C55 C 0.1241(2) -0.6434(4) 0.0967(4) 0.076(2) Uani 1 1 d . . .
H55A H 0.1483 -0.6513 0.1008 0.114 Uiso 1 1 calc R . .
H55B H 0.1107 -0.6904 0.0899 0.114 Uiso 1 1 calc R . .
H55C H 0.1314 -0.6212 0.1322 0.114 Uiso 1 1 calc R . .
C56 C 0.0554(2) -0.6154(4) 0.0032(4) 0.072(2) Uani 1 1 d . . .
H56A H 0.0381 -0.5873 0.0077 0.109 Uiso 1 1 calc R . .
H56B H 0.0524 -0.6678 0.0067 0.109 Uiso 1 1 calc R . .
H56C H 0.0477 -0.6055 -0.0349 0.109 Uiso 1 1 calc R . .
C61 C 0.05965(16) 0.1785(3) -0.0332(2) 0.0389(14) Uani 1 1 d . . .
C62 C 0.04251(16) 0.1746(3) -0.0068(2) 0.0396(14) Uani 1 1 d . . .
H62 H 0.0583 0.158 0.0321 0.047 Uiso 1 1 calc R . .
C63 C 0.00298(16) 0.1942(3) -0.0351(2) 0.0408(14) Uani 1 1 d . . .
C64 C -0.01935(16) 0.2188(3) -0.0918(3) 0.0453(15) Uani 1 1 d . . .
H64 H -0.0464 0.2336 -0.1116 0.054 Uiso 1 1 calc R . .
C65 C -0.00366(16) 0.2226(3) -0.1207(3) 0.0449(15) Uani 1 1 d . . .
C66 C 0.03619(16) 0.2024(3) -0.0905(3) 0.0431(14) Uani 1 1 d . . .
H66 H 0.0477 0.2049 -0.1092 0.052 Uiso 1 1 calc R . .
C67 C -0.01403(17) 0.1879(3) -0.0021(3) 0.0493(15) Uani 1 1 d . . .
C68 C 0.0110(2) 0.2364(4) 0.0521(3) 0.0611(18) Uani 1 1 d . . .
H68A H 0.009 0.2875 0.0407 0.092 Uiso 1 1 calc R . .
H68B H 0.0392 0.2208 0.0767 0.092 Uiso 1 1 calc R . .
H68C H 0.0008 0.2317 0.0736 0.092 Uiso 1 1 calc R . .
C69 C -0.01009(19) 0.1077(3) 0.0172(3) 0.0526(16) Uani 1 1 d . . .
H69A H -0.0185 0.1039 0.041 0.079 Uiso 1 1 calc R . .
H69B H 0.0179 0.0919 0.0397 0.079 Uiso 1 1 calc R . .
H69C H -0.0272 0.0763 -0.017 0.079 Uiso 1 1 calc R . .
C70 C -0.05738(18) 0.2101(4) -0.0384(3) 0.0571(17) Uani 1 1 d . . .
H70A H -0.0603 0.2608 -0.0513 0.086 Uiso 1 1 calc R . .
H70B H -0.0664 0.2061 -0.0155 0.086 Uiso 1 1 calc R . .
H70C H -0.0736 0.1779 -0.0722 0.086 Uiso 1 1 calc R . .
C71 C -0.02831(19) 0.2501(4) -0.1829(3) 0.0611(18) Uani 1 1 d . . .
C72A C -0.0063(3) 0.3181(6) -0.1844(5) 0.076(3) Uani 0.75 1 d P . .
H72A H -0.0243 0.3423 -0.2227 0.114 Uiso 0.75 1 d P . .
H72B H 0.018 0.3022 -0.1779 0.114 Uiso 0.75 1 d P . .
H72C H 0.0008 0.3537 -0.1547 0.114 Uiso 0.75 1 d P . .
C73A C -0.0698(3) 0.2686(7) -0.2107(4) 0.076(3) Uani 0.75 1 d P . .
H73A H -0.0825 0.2288 -0.2058 0.114 Uiso 0.75 1 d P . .
H73B H -0.0841 0.2772 -0.2521 0.114 Uiso 0.75 1 d P . .
H73C H -0.0703 0.3136 -0.1932 0.114 Uiso 0.75 1 d P . .
C74A C -0.0282(3) 0.1878(7) -0.2195(4) 0.077(3) Uani 0.75 1 d P . .
H74A H -0.0401 0.1428 -0.219 0.116 Uiso 0.75 1 d P . .
H74B H -0.0005 0.1781 -0.2044 0.116 Uiso 0.75 1 d P . .
H74C H -0.0439 0.2042 -0.2605 0.116 Uiso 0.75 1 d P . .
C72B C -0.0700(9) 0.2026(18) -0.2183(14) 0.071(8) Uiso 0.25 1 d P . .
H72D H -0.0923 0.2292 -0.252 0.106 Uiso 0.25 1 d P . .
H72E H -0.0766 0.19 -0.193 0.106 Uiso 0.25 1 d P . .
H72F H -0.0665 0.1554 -0.2319 0.106 Uiso 0.25 1 d P . .
C73B C -0.0470(9) 0.3313(16) -0.1811(13) 0.070(8) Uiso 0.25 1 d P . .
H73D H -0.0239 0.366 -0.1566 0.105 Uiso 0.25 1 d P . .
H73E H -0.0614 0.3262 -0.1675 0.105 Uiso 0.25 1 d P . .
H73F H -0.0643 0.3525 -0.2213 0.105 Uiso 0.25 1 d P . .
C74B C -0.0127(10) 0.261(2) -0.2053(15) 0.072(8) Uiso 0.25 1 d P . .
H74D H 0.0121 0.2852 -0.1793 0.109 Uiso 0.25 1 d P . .
H74E H -0.0309 0.2823 -0.2421 0.109 Uiso 0.25 1 d P . .
H74F H -0.0062 0.2083 -0.2115 0.109 Uiso 0.25 1 d P . .
C75 C 0.23965(15) 0.3675(3) 0.0964(2) 0.0390(14) Uani 1 1 d . . .
C76 C 0.24655(15) 0.4105(3) 0.1411(2) 0.0376(13) Uani 1 1 d . . .
C77 C 0.24036(17) 0.3822(3) 0.1794(3) 0.0450(15) Uani 1 1 d . . .
H77 H 0.2315 0.3331 0.1749 0.054 Uiso 1 1 calc R . .
C78 C 0.24671(19) 0.4235(3) 0.2220(3) 0.0498(15) Uani 1 1 d . . .
H78 H 0.2422 0.4035 0.2468 0.06 Uiso 1 1 calc R . .
C79 C 0.26012(19) 0.4967(3) 0.2298(3) 0.0500(16) Uani 1 1 d . . .
H79 H 0.2645 0.5256 0.2599 0.06 Uiso 1 1 calc R . .
C80 C 0.26674(17) 0.5260(3) 0.1948(3) 0.0437(15) Uani 1 1 d . . .
H80 H 0.2762 0.5749 0.2011 0.052 Uiso 1 1 calc R . .
C81 C 0.25976(16) 0.4845(3) 0.1483(2) 0.0403(14) Uani 1 1 d . . .
C82 C 0.26467(16) 0.5148(3) 0.1097(2) 0.0404(14) Uani 1 1 d . . .
C83 C 0.25686(16) 0.4725(3) 0.0643(3) 0.0400(14) Uani 1 1 d . . .
C84 C 0.26212(17) 0.4999(3) 0.0247(3) 0.0429(14) Uani 1 1 d . . .
H84 H 0.2705 0.5492 0.0283 0.052 Uiso 1 1 calc R . .
C85 C 0.25554(18) 0.4575(3) -0.0181(3) 0.0489(15) Uani 1 1 d . . .
H85 H 0.259 0.4774 -0.0442 0.059 Uiso 1 1 calc R . .
C86 C 0.24338(19) 0.3830(3) -0.0237(3) 0.0509(16) Uani 1 1 d . . .
H86 H 0.2391 0.3532 -0.0532 0.061 Uiso 1 1 calc R . .
C87 C 0.23789(16) 0.3547(3) 0.0126(2) 0.0410(14) Uani 1 1 d . . .
H87 H 0.2294 0.3053 0.0078 0.049 Uiso 1 1 calc R . .
C88 C 0.24452(15) 0.3972(3) 0.0579(2) 0.0390(14) Uani 1 1 d . . .
C89 C 0.27864(17) 0.5926(3) 0.1171(2) 0.0423(14) Uani 1 1 d . . .
C90 C 0.31817(18) 0.6123(3) 0.1584(3) 0.0473(15) Uani 1 1 d . . .
H90 H 0.3373 0.576 0.1838 0.057 Uiso 1 1 calc R . .
C91 C 0.33082(18) 0.6836(3) 0.1640(3) 0.0488(15) Uani 1 1 d . . .
H91 H 0.3582 0.6956 0.1938 0.059 Uiso 1 1 calc R . .
C92 C 0.30384(17) 0.7387(3) 0.1264(3) 0.0420(14) Uani 1 1 d . . .
C93 C 0.26387(18) 0.7190(3) 0.0843(3) 0.0462(15) Uani 1 1 d . . .
H93 H 0.2447 0.7548 0.0582 0.055 Uiso 1 1 calc R . .
C94 C 0.25176(18) 0.6471(3) 0.0803(3) 0.0457(15) Uani 1 1 d . . .
H94 H 0.2242 0.6349 0.0514 0.055 Uiso 1 1 calc R . .
C95 C 0.3573(2) 0.8301(3) 0.1791(3) 0.0593(17) Uani 1 1 d . . .
H95A H 0.3648 0.81 0.2153 0.089 Uiso 1 1 calc R . .
H95B H 0.3598 0.8835 0.1821 0.089 Uiso 1 1 calc R . .
H95C H 0.3751 0.81 0.1722 0.089 Uiso 1 1 calc R . .
C96 C 0.2911(2) 0.8603(3) 0.0828(3) 0.0561(17) Uani 1 1 d . . .
H96A H 0.2871 0.8402 0.049 0.084 Uiso 1 1 calc R . .
H96B H 0.3043 0.9082 0.0925 0.084 Uiso 1 1 calc R . .
H96C H 0.265 0.866 0.074 0.084 Uiso 1 1 calc R . .
C100 C 0.23905(17) 0.1837(3) 0.2239(3) 0.0460(15) Uani 1 1 d . . .
H100 H 0.2637 0.1776 0.2306 0.055 Uiso 1 1 calc R . .
C101 C 0.24002(18) 0.2183(3) 0.2649(3) 0.0489(15) Uani 1 1 d . . .
H101 H 0.2646 0.2361 0.2992 0.059 Uiso 1 1 calc R . .
C102 C 0.20466(19) 0.2270(3) 0.2559(3) 0.0506(16) Uani 1 1 d . . .
H102 H 0.2045 0.251 0.2841 0.061 Uiso 1 1 calc R . .
C103 C 0.1700(2) 0.2011(4) 0.2066(3) 0.0586(17) Uani 1 1 d . . .
H103 H 0.1452 0.2066 0.1995 0.07 Uiso 1 1 calc R . .
C104 C 0.17155(19) 0.1665(4) 0.1666(3) 0.0553(17) Uani 1 1 d . . .
H104 H 0.1473 0.1483 0.132 0.066 Uiso 1 1 calc R . .
N1 N 0.23549(12) 0.0171(2) 0.13537(19) 0.0361(11) Uani 1 1 d . . .
N2 N 0.25605(12) 0.1661(2) 0.13195(19) 0.0374(11) Uani 1 1 d . . .
N3 N 0.17135(13) 0.2041(2) 0.05143(19) 0.0385(11) Uani 1 1 d . . .
N4 N 0.15090(12) 0.0569(2) 0.05803(19) 0.0391(11) Uani 1 1 d . . .
N5 N 0.31634(15) 0.8104(2) 0.1320(2) 0.0489(13) Uani 1 1 d . . .
N6 N 0.09669(17) -0.5941(3) 0.0476(3) 0.0674(16) Uani 1 1 d . . .
N7 N 0.20561(13) 0.1577(2) 0.1746(2) 0.0407(11) Uani 1 1 d . . .
C1A C 0.3508(2) 0.3870(4) 0.1022(4) 0.082(2) Uani 1 1 d . . .
H1A H 0.3209 0.388 0.0774 0.098 Uiso 1 1 calc R . .
Cl1A Cl 0.36890(7) 0.41952(13) 0.16792(11) 0.0983(7) Uani 1 1 d . . .
Cl2A Cl 0.36406(8) 0.29733(13) 0.10300(12) 0.1046(8) Uani 1 1 d . . .
Cl3A Cl 0.36345(13) 0.44304(19) 0.06780(19) 0.1583(15) Uani 1 1 d . . .
C1B C 0.4400(5) 0.5793(8) 0.1336(7) 0.098(5) Uiso 0.5 1 d PD . .
H1B H 0.4139(9) 0.561(2) 0.0989(14) 0.117 Uiso 0.5 1 d PD . .
Cl1B Cl 0.4328(2) 0.5970(4) 0.1840(3) 0.1268(19) Uani 0.5 1 d PD . .
Cl2B Cl 0.4490(3) 0.6600(9) 0.1109(5) 0.217(7) Uani 0.5 1 d PD . .
Cl3B Cl 0.4723(3) 0.5036(9) 0.1597(4) 0.319(10) Uani 0.5 1 d PD . .
C1C C 0.4446(7) 0.6934(10) 0.1377(9) 0.151(10) Uiso 0.5 1 d PD . .
H1C H 0.4168(9) 0.693(3) 0.1010(14) 0.181 Uiso 0.5 1 d PD . .
Cl1C Cl 0.4661(3) 0.7750(5) 0.1411(4) 0.186(3) Uani 0.5 1 d PD . .
Cl2C Cl 0.4408(3) 0.6831(9) 0.1923(4) 0.224(5) Uani 0.5 1 d PD . .
Cl3C Cl 0.4698(3) 0.6205(7) 0.1354(5) 0.171(4) Uani 0.5 1 d PD . .
C1D C 0.0819(6) 0.0191(13) 0.1949(10) 0.186(13) Uiso 0.5 1 d PD . .
H1D H 0.0942(16) 0.007(3) 0.2346(13) 0.223 Uiso 0.5 1 d PD . .
Cl1D Cl 0.1191(7) 0.0089(11) 0.1873(14) 0.45(2) Uani 0.5 1 d PD . .
Cl2D Cl 0.0454(5) -0.0346(6) 0.1443(4) 0.279(9) Uani 0.5 1 d PD . .
Cl3D Cl 0.0757(13) 0.1121(13) 0.184(2) 0.140(4) Uani 0.5 1 d PD . .
C1E C 0.1073(6) 0.0228(10) 0.1867(8) 0.107(7) Uiso 0.5 1 d PD . .
H1E H 0.1356(9) 0.023(3) 0.2204(15) 0.128 Uiso 0.5 1 d PD . .
Cl1E Cl 0.0856(6) -0.0556(5) 0.1893(8) 0.321(11) Uani 0.5 1 d PD . .
Cl2E Cl 0.10292(11) 0.0204(2) 0.12544(16) 0.0684(10) Uani 0.5 1 d PD . .
Cl3E Cl 0.0831(13) 0.0957(13) 0.189(2) 0.140(4) Uani 0.5 1 d PD . .
C1F C 0.5008(8) 0.7483(18) 0.2864(14) 0.26(4) Uiso 0.25 1 d PD . .
H1F H 0.5034(16) 0.702(2) 0.273(3) 0.307 Uiso 0.25 1 d PD . .
Cl1F Cl 0.4627(7) 0.7441(13) 0.2914(10) 0.233(6) Uiso 0.25 1 d PD . .
Cl2F Cl 0.5477(7) 0.7874(15) 0.3388(11) 0.233(6) Uiso 0.25 1 d PD . .
Cl3F Cl 0.4750(6) 0.8100(13) 0.2298(9) 0.233(6) Uiso 0.25 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0074 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0136 0.007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.2413 0.3112 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -0.3198 2.5638 '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
N4 Zn1 N2 162.60(18) . . ?
N4 Zn1 N3 87.87(17) . . ?
N2 Zn1 N3 89.03(17) . . ?
N4 Zn1 N1 89.19(16) . . ?
N2 Zn1 N1 87.92(16) . . ?
N3 Zn1 N1 160.06(18) . . ?
N4 Zn1 N7 101.61(18) . . ?
N2 Zn1 N7 95.66(17) . . ?
N3 Zn1 N7 93.70(17) . . ?
N1 Zn1 N7 106.21(17) . . ?
N1 C1 C2 125.1(5) . . ?
N1 C1 C20 109.1(4) . . ?
C2 C1 C20 125.5(5) . . ?
C3 C2 C1 125.6(5) . . ?
C3 C2 C21 116.1(4) . . ?
C1 C2 C21 117.8(5) . . ?
N2 C3 C2 125.8(5) . . ?
N2 C3 C4 108.9(5) . . ?
C2 C3 C4 125.3(5) . . ?
C5 C4 C3 107.5(5) . . ?
C4 C5 C6 106.9(5) . . ?
N2 C6 C7 125.9(5) . . ?
N2 C6 C5 109.5(5) . . ?
C7 C6 C5 124.5(5) . . ?
C6 C7 C8 126.0(5) . . ?
C6 C7 C75 116.5(5) . . ?
C8 C7 C75 117.5(5) . . ?
N3 C8 C7 125.3(5) . . ?
N3 C8 C9 109.5(5) . . ?
C7 C8 C9 125.2(5) . . ?
C10 C9 C8 107.2(5) . . ?
C9 C10 C11 107.3(5) . . ?
N3 C11 C12 124.7(5) . . ?
N3 C11 C10 109.7(5) . . ?
C12 C11 C10 125.5(5) . . ?
C13 C12 C11 125.2(5) . . ?
C13 C12 C61 116.3(5) . . ?
C11 C12 C61 118.3(5) . . ?
N4 C13 C12 125.8(5) . . ?
N4 C13 C14 109.4(5) . . ?
C12 C13 C14 124.6(5) . . ?
C15 C14 C13 107.2(5) . . ?
C14 C15 C16 107.4(5) . . ?
N4 C16 C17 125.9(5) . . ?
N4 C16 C15 109.5(5) . . ?
C17 C16 C15 124.5(5) . . ?
C16 C17 C18 125.5(5) . . ?
C16 C17 C35 117.3(5) . . ?
C18 C17 C35 116.9(4) . . ?
N1 C18 C17 126.2(5) . . ?
N1 C18 C19 109.5(4) . . ?
C17 C18 C19 124.2(5) . . ?
C20 C19 C18 107.5(5) . . ?
C19 C20 C1 107.0(5) . . ?
C22 C21 C26 118.6(5) . . ?
C22 C21 C2 118.0(5) . . ?
C26 C21 C2 123.4(5) . . ?
C21 C22 C23 122.6(5) . . ?
C22 C23 C24 116.6(6) . . ?
C22 C23 C27 120.2(5) . . ?
C24 C23 C27 123.2(5) . . ?
C25 C24 C23 122.7(5) . . ?
C26 C25 C24 118.1(6) . . ?
C26 C25 C31 119.7(6) . . ?
C24 C25 C31 122.1(6) . . ?
C25 C26 C21 121.4(6) . . ?
C30 C27 C29 112.0(10) . . ?
C30 C27 C23 112.0(6) . . ?
C29 C27 C23 111.1(5) . . ?
C30 C27 C28 109.0(9) . . ?
C29 C27 C28 104.7(6) . . ?
C23 C27 C28 107.7(6) . . ?
C34 C31 C33 109.5(7) . . ?
C34 C31 C25 109.4(7) . . ?
C33 C31 C25 111.9(7) . . ?
C34 C31 C32 110.3(8) . . ?
C33 C31 C32 107.5(7) . . ?
C25 C31 C32 108.1(6) . . ?
C36 C35 C48 120.3(5) . . ?
C36 C35 C17 120.9(5) . . ?
C48 C35 C17 118.8(5) . . ?
C35 C36 C37 122.0(5) . . ?
C35 C36 C41 119.1(5) . . ?
C37 C36 C41 118.9(5) . . ?
C38 C37 C36 121.8(6) . . ?
C37 C38 C39 119.8(6) . . ?
C40 C39 C38 120.6(6) . . ?
C39 C40 C41 121.8(6) . . ?
C42 C41 C40 122.2(5) . . ?
C42 C41 C36 120.5(5) . . ?
C40 C41 C36 117.2(5) . . ?
C41 C42 C43 119.7(5) . . ?
C41 C42 C49 118.6(6) . . ?
C43 C42 C49 121.8(6) . . ?
C42 C43 C48 120.0(5) . . ?
C42 C43 C44 121.6(5) . . ?
C48 C43 C44 118.4(6) . . ?
C45 C44 C43 120.8(6) . . ?
C44 C45 C46 120.7(6) . . ?
C47 C46 C45 119.8(6) . . ?
C46 C47 C48 122.2(6) . . ?
C35 C48 C43 120.4(5) . . ?
C35 C48 C47 121.6(5) . . ?
C43 C48 C47 118.0(5) . . ?
C54 C49 C50 117.0(6) . . ?
C54 C49 C42 121.7(5) . . ?
C50 C49 C42 120.8(5) . . ?
C51 C50 C49 122.0(6) . . ?
C50 C51 C52 120.1(6) . . ?
C53 C52 N6 121.4(6) . . ?
C53 C52 C51 118.3(6) . . ?
N6 C52 C51 120.3(6) . . ?
C52 C53 C54 120.8(6) . . ?
C49 C54 C53 121.8(6) . . ?
C62 C61 C66 118.8(5) . . ?
C62 C61 C12 118.8(5) . . ?
C66 C61 C12 122.4(5) . . ?
C61 C62 C63 122.1(5) . . ?
C62 C63 C64 117.6(5) . . ?
C62 C63 C67 118.8(5) . . ?
C64 C63 C67 123.7(5) . . ?
C65 C64 C63 122.5(5) . . ?
C64 C65 C66 117.8(5) . . ?
C64 C65 C71 122.2(5) . . ?
C66 C65 C71 120.0(5) . . ?
C65 C66 C61 121.1(5) . . ?
C70 C67 C68 109.1(5) . . ?
C70 C67 C69 108.6(5) . . ?
C68 C67 C69 108.4(5) . . ?
C70 C67 C63 112.8(5) . . ?
C68 C67 C63 109.1(5) . . ?
C69 C67 C63 108.7(5) . . ?
C74B C71 C65 121.2(16) . . ?
C73A C71 C65 115.5(6) . . ?
C73A C71 C74A 108.0(7) . . ?
C65 C71 C74A 107.4(6) . . ?
C73A C71 C72A 109.9(7) . . ?
C65 C71 C72A 109.0(6) . . ?
C74A C71 C72A 106.7(7) . . ?
C74B C71 C72B 119(2) . . ?
C65 C71 C72B 104.2(12) . . ?
C74B C71 C73B 108(2) . . ?
C65 C71 C73B 103.1(12) . . ?
C72B C71 C73B 97.8(16) . . ?
C88 C75 C76 120.6(5) . . ?
C88 C75 C7 121.1(5) . . ?
C76 C75 C7 118.2(5) . . ?
C75 C76 C77 121.6(5) . . ?
C75 C76 C81 119.8(5) . . ?
C77 C76 C81 118.6(5) . . ?
C78 C77 C76 121.6(5) . . ?
C77 C78 C79 120.2(6) . . ?
C80 C79 C78 120.5(6) . . ?
C79 C80 C81 121.2(5) . . ?
C82 C81 C76 119.9(5) . . ?
C82 C81 C80 122.3(5) . . ?
C76 C81 C80 117.9(5) . . ?
C83 C82 C81 120.3(5) . . ?
C83 C82 C89 119.5(5) . . ?
C81 C82 C89 120.2(5) . . ?
C82 C83 C84 122.6(5) . . ?
C82 C83 C88 119.8(5) . . ?
C84 C83 C88 117.6(5) . . ?
C85 C84 C83 121.9(5) . . ?
C84 C85 C86 119.7(6) . . ?
C87 C86 C85 120.6(6) . . ?
C86 C87 C88 121.5(5) . . ?
C75 C88 C87 121.6(5) . . ?
C75 C88 C83 119.6(5) . . ?
C87 C88 C83 118.8(5) . . ?
C90 C89 C94 117.4(5) . . ?
C90 C89 C82 122.2(5) . . ?
C94 C89 C82 120.4(5) . . ?
C89 C90 C91 121.7(5) . . ?
C90 C91 C92 121.1(6) . . ?
N5 C92 C93 121.2(5) . . ?
N5 C92 C91 121.3(5) . . ?
C93 C92 C91 117.5(5) . . ?
C94 C93 C92 120.3(5) . . ?
C93 C94 C89 122.0(6) . . ?
N7 C100 C101 124.1(6) . . ?
C100 C101 C102 118.5(6) . . ?
C103 C102 C101 119.5(6) . . ?
C102 C103 C104 118.3(6) . . ?
N7 C104 C103 122.9(6) . . ?
C18 N1 C1 106.8(4) . . ?
C18 N1 Zn1 125.7(3) . . ?
C1 N1 Zn1 127.4(3) . . ?
C6 N2 C3 107.1(4) . . ?
C6 N2 Zn1 125.2(3) . . ?
C3 N2 Zn1 127.6(3) . . ?
C11 N3 C8 106.3(4) . . ?
C11 N3 Zn1 127.2(3) . . ?
C8 N3 Zn1 125.0(3) . . ?
C16 N4 C13 106.5(4) . . ?
C16 N4 Zn1 126.7(3) . . ?
C13 N4 Zn1 126.7(3) . . ?
C92 N5 C95 119.6(5) . . ?
C92 N5 C96 118.8(5) . . ?
C95 N5 C96 119.9(5) . . ?
C52 N6 C56 120.0(6) . . ?
C52 N6 C55 119.5(6) . . ?
C56 N6 C55 119.7(6) . . ?
C104 N7 C100 116.6(5) . . ?
C104 N7 Zn1 119.9(4) . . ?
C100 N7 Zn1 123.1(4) . . ?
Cl1A C1A Cl2A 114.1(5) . . ?
Cl1A C1A Cl3A 112.7(5) . . ?
Cl2A C1A Cl3A 109.9(5) . . ?
Cl1B C1B Cl3B 106.5(9) . . ?
Cl1B C1B Cl2B 112.1(9) . . ?
Cl3B C1B Cl2B 121.7(12) . . ?
Cl1C C1C Cl3C 110.0(12) . . ?
Cl1C C1C Cl2C 113.5(13) . . ?
Cl3C C1C Cl2C 112.2(11) . . ?
Cl2D C1D Cl3D 118(2) . . ?
Cl2D C1D Cl1D 103.5(14) . . ?
Cl3D C1D Cl1D 97.0(15) . . ?
Cl2E C1E Cl3E 113.9(18) . . ?
Cl2E C1E Cl1E 109.0(10) . . ?
Cl3E C1E Cl1E 106.1(15) . . ?
Cl3F C1F Cl1F 93.1(16) . . ?
Cl3F C1F Cl2F 106.0(19) . . ?
Cl1F C1F Cl2F 124(2) . . ?
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 N4 2.061(4) . ?
Zn1 N2 2.067(4) . ?
Zn1 N3 2.080(4) . ?
Zn1 N1 2.083(4) . ?
Zn1 N7 2.155(5) . ?
C1 N1 1.375(7) . ?
C1 C2 1.405(7) . ?
C1 C20 1.445(8) . ?
C2 C3 1.390(8) . ?
C2 C21 1.501(7) . ?
C3 N2 1.376(7) . ?
C3 C4 1.443(8) . ?
C4 C5 1.350(8) . ?
C5 C6 1.446(8) . ?
C6 N2 1.364(7) . ?
C6 C7 1.395(8) . ?
C7 C8 1.397(8) . ?
C7 C75 1.507(7) . ?
C8 N3 1.372(7) . ?
C8 C9 1.440(8) . ?
C9 C10 1.344(8) . ?
C10 C11 1.436(8) . ?
C11 N3 1.370(7) . ?
C11 C12 1.404(8) . ?
C12 C13 1.403(8) . ?
C12 C61 1.497(8) . ?
C13 N4 1.374(7) . ?
C13 C14 1.443(8) . ?
C14 C15 1.344(8) . ?
C15 C16 1.440(8) . ?
C16 N4 1.374(7) . ?
C16 C17 1.390(8) . ?
C17 C18 1.406(8) . ?
C17 C35 1.502(8) . ?
C18 N1 1.370(7) . ?
C18 C19 1.434(8) . ?
C19 C20 1.349(8) . ?
C21 C22 1.383(8) . ?
C21 C26 1.390(8) . ?
C22 C23 1.391(8) . ?
C23 C24 1.399(9) . ?
C23 C27 1.517(9) . ?
C24 C25 1.390(9) . ?
C25 C26 1.384(9) . ?
C25 C31 1.535(10) . ?
C27 C30 1.502(11) . ?
C27 C29 1.514(11) . ?
C27 C28 1.546(10) . ?
C31 C34 1.521(13) . ?
C31 C33 1.524(10) . ?
C31 C32 1.539(12) . ?
C35 C36 1.400(8) . ?
C35 C48 1.401(8) . ?
C36 C37 1.411(8) . ?
C36 C41 1.442(8) . ?
C37 C38 1.360(9) . ?
C38 C39 1.422(9) . ?
C39 C40 1.343(9) . ?
C40 C41 1.438(9) . ?
C41 C42 1.399(9) . ?
C42 C43 1.405(9) . ?
C42 C49 1.503(8) . ?
C43 C48 1.423(8) . ?
C43 C44 1.426(9) . ?
C44 C45 1.365(10) . ?
C45 C46 1.415(10) . ?
C46 C47 1.337(9) . ?
C47 C48 1.434(9) . ?
C49 C54 1.378(9) . ?
C49 C50 1.393(9) . ?
C50 C51 1.391(9) . ?
C51 C52 1.394(9) . ?
C52 C53 1.378(9) . ?
C52 N6 1.391(8) . ?
C53 C54 1.398(9) . ?
C55 N6 1.471(10) . ?
C56 N6 1.443(9) . ?
C61 C62 1.376(8) . ?
C61 C66 1.399(8) . ?
C62 C63 1.383(8) . ?
C63 C64 1.392(8) . ?
C63 C67 1.553(9) . ?
C64 C65 1.389(8) . ?
C65 C66 1.389(8) . ?
C65 C71 1.529(9) . ?
C67 C70 1.503(8) . ?
C67 C68 1.538(9) . ?
C67 C69 1.543(8) . ?
C71 C74B 1.23(3) . ?
C71 C73A 1.452(11) . ?
C71 C74A 1.577(13) . ?
C71 C72A 1.577(12) . ?
C71 C72B 1.64(3) . ?
C71 C73B 1.70(3) . ?
C75 C88 1.398(8) . ?
C75 C76 1.408(8) . ?
C76 C77 1.423(8) . ?
C76 C81 1.428(8) . ?
C77 C78 1.347(8) . ?
C78 C79 1.415(9) . ?
C79 C80 1.351(9) . ?
C80 C81 1.435(8) . ?
C81 C82 1.410(8) . ?
C82 C83 1.403(8) . ?
C82 C89 1.503(8) . ?
C83 C84 1.424(8) . ?
C83 C88 1.442(8) . ?
C84 C85 1.360(8) . ?
C85 C86 1.429(8) . ?
C86 C87 1.346(8) . ?
C87 C88 1.422(8) . ?
C89 C90 1.375(8) . ?
C89 C94 1.389(8) . ?
C90 C91 1.378(8) . ?
C91 C92 1.405(8) . ?
C92 N5 1.385(7) . ?
C92 C93 1.390(8) . ?
C93 C94 1.388(8) . ?
C95 N5 1.442(8) . ?
C96 N5 1.467(8) . ?
C100 N7 1.336(7) . ?
C100 C101 1.353(8) . ?
C101 C102 1.374(9) . ?
C102 C103 1.357(9) . ?
C103 C104 1.388(9) . ?
C104 N7 1.335(8) . ?
C1A Cl1A 1.696(9) . ?
C1A Cl2A 1.729(8) . ?
C1A Cl3A 1.758(9) . ?
C1B Cl1B 1.747(15) . ?
C1B Cl3B 1.753(15) . ?
C1B Cl2B 1.764(16) . ?
C1C Cl1C 1.719(17) . ?
C1C Cl3C 1.743(17) . ?
C1C Cl2C 1.748(17) . ?
C1D Cl2D 1.646(18) . ?
C1D Cl3D 1.718(19) . ?
C1D Cl1D 1.761(19) . ?
C1E Cl2E 1.714(16) . ?
C1E Cl3E 1.722(18) . ?
C1E Cl1E 1.737(17) . ?
C1F Cl3F 1.73(2) . ?
C1F Cl1F 1.74(2) . ?
C1F Cl2F 1.741(19) . ?
