#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:35:49 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/72/7057255.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_7057255
loop_
_publ_author_name
'Meshkov, Ivan N.'
'Bulach, Véronique'
'Gorbunova, Yulia G.'
'Jouaiti, Abdelaziz'
'Sinelshchikova, Anna A.'
'Kyritsakas, Nathalie'
'Grigoriev, Mikhail S.'
'Tsivadze, Aslan Yu.'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular brakes based on the Zn(ii) porphyrin dimer
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7816
_journal_paper_doi               10.1039/C8NJ01219A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         '(C94 H66 N12 Zn2), 1.7(C H Cl3)'
_chemical_formula_sum            'C95.7 H67.7 Cl5.1 N12 Zn2'
_chemical_formula_weight         1697.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-03-12 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                106.0120(10)
_cell_angle_beta                 92.051(2)
_cell_angle_gamma                111.422(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5752(10)
_cell_length_b                   16.1287(8)
_cell_length_c                   23.4657(19)
_cell_measurement_reflns_used    31000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     4208.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.1397
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31007
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         0.913
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1745.2
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.896
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         18140
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1551P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9095
_reflns_number_total             18140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj01219a2.cif
_cod_data_source_block           e3708a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057254--7057255.cif.
;
_cod_original_formula_sum        'C95.70 H67.70 Cl5.10 N12 Zn2'
_cod_database_code               7057255
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.41014(7) 0.53920(5) 0.68765(3) 0.0254(2) Uani 1 1 d . . .
N1 N 0.3068(5) 0.5064(4) 0.6071(2) 0.0288(12) Uani 1 1 d . . .
C1 C 0.3411(6) 0.5332(5) 0.5579(3) 0.0336(16) Uani 1 1 d . . .
C2 C 0.2424(7) 0.5020(5) 0.5137(3) 0.0412(18) Uani 1 1 d . . .
H2 H 0.2432 0.5106 0.4753 0.049 Uiso 1 1 calc R U .
C3 C 0.1480(7) 0.4583(5) 0.5357(3) 0.0375(17) Uani 1 1 d . . .
H3 H 0.0702 0.4311 0.5163 0.045 Uiso 1 1 calc R U .
C4 C 0.1886(6) 0.4608(4) 0.5945(3) 0.0280(14) Uani 1 1 d . . .
C5 C 0.1166(6) 0.4231(4) 0.6338(3) 0.0290(14) Uani 1 1 d . . .
C6 C 0.1559(6) 0.4247(4) 0.6916(3) 0.0285(14) Uani 1 1 d . . .
C7 C 0.0794(6) 0.3926(4) 0.7324(3) 0.0317(15) Uani 1 1 d . . .
H7 H -0.0027 0.3669 0.7255 0.038 Uiso 1 1 calc R U .
C8 C 0.1488(6) 0.4066(4) 0.7824(3) 0.0328(16) Uani 1 1 d . . .
H8 H 0.1241 0.3934 0.8179 0.039 Uiso 1 1 calc R U .
C9 C 0.2664(6) 0.4449(4) 0.7723(3) 0.0268(14) Uani 1 1 d . . .
N2 N 0.2683(5) 0.4555(3) 0.7161(2) 0.0250(11) Uani 1 1 d . . .
C10 C 0.3659(5) 0.4685(4) 0.8136(3) 0.0230(13) Uani 1 1 d . . .
C11 C 0.4805(6) 0.5038(4) 0.8032(3) 0.0245(13) Uani 1 1 d . . .
C12 C 0.5796(6) 0.5175(5) 0.8425(3) 0.0321(15) Uani 1 1 d . . .
H12 H 0.5788 0.5022 0.8788 0.039 Uiso 1 1 calc R U .
C13 C 0.6740(6) 0.5559(4) 0.8185(3) 0.0307(15) Uani 1 1 d . . .
H13 H 0.7522 0.5736 0.8348 0.037 Uiso 1 1 calc R U .
C14 C 0.6335(6) 0.5649(4) 0.7637(3) 0.0301(15) Uani 1 1 d . . .
N3 N 0.5153(5) 0.5308(3) 0.7543(2) 0.0262(12) Uani 1 1 d . . .
C15 C 0.7050(6) 0.6072(4) 0.7260(3) 0.0298(15) Uani 1 1 d . . .
C16 C 0.6662(6) 0.6157(4) 0.6714(3) 0.0310(15) Uani 1 1 d . . .
C17 C 0.7414(7) 0.6560(5) 0.6317(3) 0.0377(17) Uani 1 1 d . . .
H17 H 0.8235 0.6817 0.6379 0.045 Uiso 1 1 calc R U .
C18 C 0.6711(7) 0.6494(5) 0.5844(3) 0.0388(18) Uani 1 1 d . . .
H18 H 0.6951 0.6703 0.5511 0.047 Uiso 1 1 calc R U .
C19 C 0.5545(6) 0.6058(4) 0.5931(3) 0.0336(16) Uani 1 1 d . . .
N4 N 0.5533(5) 0.5856(3) 0.6464(2) 0.0280(12) Uani 1 1 d . . .
C20 C 0.4559(6) 0.5822(4) 0.5522(3) 0.0321(16) Uani 1 1 d . . .
C21 C -0.0105(6) 0.3777(5) 0.6136(3) 0.0366(17) Uani 1 1 d . . .
C22 C -0.0759(8) 0.4301(7) 0.6130(4) 0.055(2) Uani 1 1 d . . .
H22 H -0.0387 0.4964 0.6239 0.066 Uiso 1 1 calc R U .
C23 C -0.1950(8) 0.3875(8) 0.5967(4) 0.063(3) Uani 1 1 d . . .
H23 H -0.2375 0.4251 0.5950 0.076 Uiso 1 1 calc R U .
C24 C -0.2513(8) 0.2947(10) 0.5834(4) 0.077(3) Uani 1 1 d . . .
H24 H -0.3333 0.2672 0.5747 0.093 Uiso 1 1 calc R U .
C25 C -0.1885(9) 0.2390(8) 0.5822(5) 0.083(3) Uani 1 1 d . . .
H25 H -0.2264 0.1727 0.5704 0.100 Uiso 1 1 calc R U .
C26 C -0.0682(7) 0.2825(6) 0.5988(4) 0.059(2) Uani 1 1 d . . .
H26 H -0.0254 0.2450 0.5998 0.071 Uiso 1 1 calc R U .
C27 C 0.3476(5) 0.4556(4) 0.8732(3) 0.0236(13) Uani 1 1 d . . .
C28 C 0.3891(6) 0.5325(4) 0.9249(3) 0.0280(14) Uani 1 1 d . . .
H28 H 0.4259 0.5934 0.9213 0.034 Uiso 1 1 calc R U .
C29 C 0.3783(6) 0.5228(4) 0.9813(3) 0.0313(15) Uani 1 1 d . . .
H29 H 0.4063 0.5768 1.0158 0.038 Uiso 1 1 calc R U .
C30 C 0.3269(6) 0.4348(5) 0.9879(3) 0.0298(15) Uani 1 1 d . . .
H30 H 0.3208 0.4276 1.0266 0.036 Uiso 1 1 calc R U .
C31 C 0.2843(6) 0.3569(4) 0.9365(3) 0.0287(14) Uani 1 1 d . . .
H31 H 0.2474 0.2960 0.9400 0.034 Uiso 1 1 calc R U .
C32 C 0.2957(6) 0.3682(4) 0.8809(3) 0.0289(15) Uani 1 1 d . . .
H32 H 0.2671 0.3142 0.8464 0.035 Uiso 1 1 calc R U .
C33 C 0.8325(6) 0.6470(5) 0.7458(3) 0.0361(17) Uani 1 1 d . . .
C34 C 0.8953(7) 0.7448(5) 0.7649(4) 0.047(2) Uani 1 1 d . . .
H34 H 0.8564 0.7857 0.7661 0.056 Uiso 1 1 calc R U .
C35 C 1.0141(8) 0.7811(6) 0.7819(4) 0.062(3) Uani 1 1 d . . .
H35 H 1.0557 0.8471 0.7943 0.074 Uiso 1 1 calc R U .
C36 C 1.0734(7) 0.7240(7) 0.7814(4) 0.060(2) Uani 1 1 d . . .
H36 H 1.1551 0.7498 0.7921 0.072 Uiso 1 1 calc R U .
C37 C 1.0113(8) 0.6286(7) 0.7650(4) 0.061(2) Uani 1 1 d . . .
H37 H 1.0512 0.5890 0.7663 0.073 Uiso 1 1 calc R U .
C38 C 0.8929(7) 0.5884(6) 0.7467(4) 0.050(2) Uani 1 1 d . . .
H38 H 0.8527 0.5223 0.7350 0.061 Uiso 1 1 calc R U .
N5 N 0.4160(5) 0.6733(4) 0.7384(2) 0.0291(12) Uani 1 1 d . . .
C39 C 0.4856(6) 0.7518(5) 0.7287(3) 0.0371(17) Uani 1 1 d . . .
H39 H 0.5198 0.7453 0.6931 0.045 Uiso 1 1 calc R U .
C40 C 0.5116(6) 0.8400(5) 0.7654(3) 0.0358(16) Uani 1 1 d . . .
H40 H 0.5618 0.8923 0.7551 0.043 Uiso 1 1 calc R U .
C41 C 0.4641(6) 0.8536(4) 0.8183(3) 0.0327(16) Uani 1 1 d . . .
C42 C 0.3889(6) 0.7716(4) 0.8291(3) 0.0334(16) Uani 1 1 d . . .
H42 H 0.3527 0.7756 0.8641 0.040 Uiso 1 1 calc R U .
C43 C 0.3689(6) 0.6864(5) 0.7884(3) 0.0324(16) Uani 1 1 d . . .
H43 H 0.3175 0.6322 0.7964 0.039 Uiso 1 1 calc R U .
N6 N 0.4889(6) 0.9406(4) 0.8576(3) 0.0407(15) Uani 1 1 d . . .
C44 C 0.4428(10) 0.9519(6) 0.9151(4) 0.070(3) Uani 1 1 d . . .
H44A H 0.3582 0.9249 0.9072 0.105 Uiso 1 1 calc R U .
H44B H 0.4703 1.0186 0.9377 0.105 Uiso 1 1 calc R U .
H44C H 0.4695 0.9196 0.9386 0.105 Uiso 1 1 calc R U .
C45 C 0.5746(8) 1.0240(5) 0.8474(4) 0.051(2) Uani 1 1 d . . .
H45A H 0.6467 1.0148 0.8414 0.076 Uiso 1 1 calc R U .
H45B H 0.5893 1.0790 0.8823 0.076 Uiso 1 1 calc R U .
H45C H 0.5447 1.0337 0.8117 0.076 Uiso 1 1 calc R U .
C46 C 0.4764(6) 0.6083(4) 0.4990(3) 0.0327(16) Uani 1 1 d . . .
C47 C 0.4968(6) 0.6313(5) 0.4547(3) 0.0325(16) Uani 1 1 d . . .
C48 C 0.5217(6) 0.6586(5) 0.4041(3) 0.0296(15) Uani 1 1 d . . .
C49 C 0.5453(6) 0.6841(5) 0.3616(3) 0.0306(15) Uani 1 1 d . . .
Zn2 Zn 0.61962(6) 0.81489(5) 0.19447(3) 0.0228(2) Uani 1 1 d . . .
C50 C 0.4718(6) 0.7012(4) 0.2705(3) 0.0259(14) Uani 1 1 d . . .
C51 C 0.3527(6) 0.6588(4) 0.2788(3) 0.0314(15) Uani 1 1 d . . .
H51 H 0.3264 0.6362 0.3111 0.038 Uiso 1 1 calc R U .
C52 C 0.2864(6) 0.6575(5) 0.2321(3) 0.0319(15) Uani 1 1 d . . .
H52 H 0.2044 0.6337 0.2253 0.038 Uiso 1 1 calc R U .
C53 C 0.3627(6) 0.6992(4) 0.1939(3) 0.0271(14) Uani 1 1 d . . .
N7 N 0.4756(5) 0.7270(3) 0.2195(2) 0.0263(12) Uani 1 1 d . . .
C54 C 0.3278(5) 0.7057(4) 0.1389(3) 0.0248(13) Uani 1 1 d . . .
C55 C 0.4018(5) 0.7429(4) 0.1005(3) 0.0242(13) Uani 1 1 d . . .
C56 C 0.3646(6) 0.7417(4) 0.0413(3) 0.0281(14) Uani 1 1 d . . .
H56 H 0.2871 0.7178 0.0220 0.034 Uiso 1 1 calc R U .
C57 C 0.4598(6) 0.7804(4) 0.0187(3) 0.0296(15) Uani 1 1 d . . .
H57 H 0.4625 0.7894 -0.0197 0.035 Uiso 1 1 calc R U .
C58 C 0.5563(5) 0.8057(4) 0.0626(3) 0.0230(13) Uani 1 1 d . . .
N8 N 0.5197(4) 0.7833(3) 0.1126(2) 0.0234(11) Uani 1 1 d . . .
C59 C 0.6740(6) 0.8496(4) 0.0559(3) 0.0244(13) Uani 1 1 d . . .
C60 C 0.7713(6) 0.8763(4) 0.0993(3) 0.0248(13) Uani 1 1 d . . .
C61 C 0.8895(5) 0.9156(4) 0.0908(3) 0.0293(14) Uani 1 1 d . . .
H61 H 0.9165 0.9312 0.0564 0.035 Uiso 1 1 calc R U .
C62 C 0.9549(6) 0.9262(4) 0.1409(3) 0.0310(15) Uani 1 1 d . . .
H62 H 1.0369 0.9511 0.1486 0.037 Uiso 1 1 calc R U .
C63 C 0.8776(6) 0.8925(4) 0.1811(3) 0.0276(14) Uani 1 1 d . . .
N9 N 0.7668(4) 0.8638(3) 0.1554(2) 0.0232(11) Uani 1 1 d . . .
C64 C 0.9130(5) 0.8849(4) 0.2364(3) 0.0264(14) Uani 1 1 d . . .
C65 C 0.8403(5) 0.8389(4) 0.2716(3) 0.0253(14) Uani 1 1 d . . .
C66 C 0.8775(6) 0.8262(5) 0.3263(3) 0.0343(16) Uani 1 1 d . . .
H66 H 0.9550 0.8480 0.3451 0.041 Uiso 1 1 calc R U .
C67 C 0.7824(6) 0.7778(5) 0.3458(3) 0.0318(15) Uani 1 1 d . . .
H67 H 0.7800 0.7587 0.3808 0.038 Uiso 1 1 calc R U .
C68 C 0.6846(5) 0.7603(4) 0.3035(3) 0.0249(13) Uani 1 1 d . . .
N10 N 0.7213(4) 0.7974(3) 0.2596(2) 0.0229(11) Uani 1 1 d . . .
C69 C 0.5692(6) 0.7162(4) 0.3099(3) 0.0252(14) Uani 1 1 d . . .
C70 C 0.2005(6) 0.6646(5) 0.1174(3) 0.0297(15) Uani 1 1 d . . .
C71 C 0.1414(6) 0.7217(5) 0.1175(3) 0.0364(16) Uani 1 1 d . . .
H71 H 0.1818 0.7878 0.1309 0.044 Uiso 1 1 calc R U .
C72 C 0.0228(7) 0.6828(6) 0.0982(4) 0.048(2) Uani 1 1 d . . .
H72 H -0.0179 0.7225 0.0996 0.058 Uiso 1 1 calc R U .
C73 C -0.0355(6) 0.5873(5) 0.0773(3) 0.0410(18) Uani 1 1 d . . .
H73 H -0.1159 0.5608 0.0625 0.049 Uiso 1 1 calc R U .
C74 C 0.0224(7) 0.5305(5) 0.0778(4) 0.0450(19) Uani 1 1 d . . .
H74 H -0.0184 0.4644 0.0644 0.054 Uiso 1 1 calc R U .
C75 C 0.1403(6) 0.5686(5) 0.0976(4) 0.0421(18) Uani 1 1 d . . .
H75 H 0.1799 0.5285 0.0977 0.051 Uiso 1 1 calc R U .
C76 C 0.6968(6) 0.8640(4) -0.0041(3) 0.0278(14) Uani 1 1 d . . .
C77 C 0.7475(6) 0.9537(5) -0.0090(3) 0.0340(16) Uani 1 1 d . . .
H77 H 0.7677 1.0065 0.0259 0.041 Uiso 1 1 calc R U .
C78 C 0.7690(6) 0.9672(5) -0.0636(3) 0.0398(18) Uani 1 1 d . . .
H78 H 0.8034 1.0290 -0.0661 0.048 Uiso 1 1 calc R U .
C79 C 0.7401(7) 0.8900(5) -0.1155(3) 0.0430(19) Uani 1 1 d . . .
H79 H 0.7569 0.8990 -0.1530 0.052 Uiso 1 1 calc R U .
C80 C 0.6859(6) 0.7989(5) -0.1112(3) 0.0420(18) Uani 1 1 d . . .
H80 H 0.6627 0.7459 -0.1462 0.050 Uiso 1 1 calc R U .
C81 C 0.6664(6) 0.7869(4) -0.0553(3) 0.0309(15) Uani 1 1 d . . .
H81 H 0.6321 0.7255 -0.0522 0.037 Uiso 1 1 calc R U .
C82 C 1.0403(6) 0.9258(5) 0.2584(3) 0.0333(16) Uani 1 1 d . . .
C83 C 1.1005(7) 0.8680(6) 0.2589(4) 0.049(2) Uani 1 1 d . . .
H83 H 1.0607 0.8018 0.2444 0.059 Uiso 1 1 calc R U .
C84 C 1.2185(8) 0.9069(8) 0.2805(5) 0.068(3) Uani 1 1 d . . .
H84 H 1.2597 0.8679 0.2803 0.082 Uiso 1 1 calc R U .
C85 C 1.2741(8) 1.0028(8) 0.3020(4) 0.070(3) Uani 1 1 d . . .
H85 H 1.3538 1.0300 0.3182 0.084 Uiso 1 1 calc R U .
C86 C 1.2159(8) 1.0604(7) 0.3005(5) 0.069(3) Uani 1 1 d . . .
H86 H 1.2559 1.1266 0.3149 0.083 Uiso 1 1 calc R U .
C87 C 1.1005(7) 1.0218(5) 0.2781(4) 0.051(2) Uani 1 1 d . . .
H87 H 1.0613 1.0615 0.2761 0.062 Uiso 1 1 calc R U .
N11 N 0.6268(5) 0.9463(3) 0.2484(2) 0.0279(12) Uani 1 1 d . . .
C88 C 0.5728(6) 0.9558(5) 0.2964(3) 0.0343(16) Uani 1 1 d . . .
H88 H 0.5180 0.9004 0.3016 0.041 Uiso 1 1 calc R U .
C89 C 0.5906(7) 1.0392(5) 0.3387(3) 0.0397(18) Uani 1 1 d . . .
H89 H 0.5490 1.0403 0.3717 0.048 Uiso 1 1 calc R U .
C90 C 0.6700(6) 1.1225(5) 0.3332(3) 0.0362(16) Uani 1 1 d . . .
C91 C 0.7263(7) 1.1127(5) 0.2815(4) 0.0443(19) Uani 1 1 d . . .
H91 H 0.7803 1.1667 0.2744 0.053 Uiso 1 1 calc R U .
C92 C 0.7028(6) 1.0262(5) 0.2422(3) 0.0386(17) Uani 1 1 d . . .
H92 H 0.7424 1.0220 0.2085 0.046 Uiso 1 1 calc R U .
N12 N 0.6951(7) 1.2079(4) 0.3739(3) 0.0539(19) Uani 1 1 d . . .
C93 C 0.6342(11) 1.2164(6) 0.4252(4) 0.081(4) Uani 1 1 d . . .
H93A H 0.5507 1.1836 0.4115 0.122 Uiso 1 1 calc R U .
H93B H 0.6522 1.2828 0.4458 0.122 Uiso 1 1 calc R U .
H93C H 0.6584 1.1886 0.4528 0.122 Uiso 1 1 calc R U .
C94 C 0.7800(8) 1.2930(5) 0.3665(4) 0.064(3) Uani 1 1 d . . .
H94A H 0.8556 1.2887 0.3661 0.096 Uiso 1 1 calc R U .
H94B H 0.7850 1.3473 0.3998 0.096 Uiso 1 1 calc R U .
H94C H 0.7563 1.3003 0.3285 0.096 Uiso 1 1 calc R U .
C95 C 0.9996(8) 0.2453(6) 0.0764(5) 0.062(2) Uani 1 1 d . . .
H95 H 1.0177 0.2806 0.1202 0.074 Uiso 1 1 calc R U .
Cl1 Cl 1.0969(2) 0.31096(18) 0.04069(13) 0.0783(8) Uani 1 1 d . . .
Cl2 Cl 1.0104(2) 0.13724(17) 0.06735(13) 0.0744(7) Uani 1 1 d . . .
Cl3 Cl 0.8568(3) 0.2270(2) 0.05089(17) 0.0997(11) Uani 1 1 d . . .
C96 C 0.3731(17) 1.0997(13) 0.5301(9) 0.116(11) Uani 0.5 1 d D . P
H96 H 0.3956 1.1656 0.5566 0.140 Uiso 0.5 1 calc R U P
Cl4 Cl 0.4825(9) 1.0596(12) 0.5274(8) 0.311(14) Uani 0.5 1 d D . P
Cl5 Cl 0.3272(8) 1.0822(9) 0.4580(5) 0.204(6) Uani 0.5 1 d D . P
Cl6 Cl 0.2649(9) 1.0199(8) 0.5500(4) 0.176(5) Uani 0.5 1 d D . P
C98 C -0.012(2) 0.9179(19) 0.5772(12) 0.147(5) Uani 0.2 1 d D . P
H98 H -0.0585 0.9437 0.6054 0.176 Uiso 0.2 1 calc R U P
Cl8 Cl -0.0005(19) 0.9357(14) 0.5086(10) 0.147(5) Uani 0.2 1 d D . P
Cl9 Cl 0.1332(17) 0.9472(13) 0.5974(10) 0.147(5) Uani 0.2 1 d D . P
Cl7 Cl -0.0441(18) 0.7993(12) 0.5508(10) 0.147(5) Uani 0.2 1 d 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
N2 Zn1 N4 163.3(2) .
N2 Zn1 N1 88.8(2) .
N4 Zn1 N1 88.4(2) .
N2 Zn1 N3 88.6(2) .
N4 Zn1 N3 89.0(2) .
N1 Zn1 N3 161.6(2) .
N2 Zn1 N5 99.0(2) .
N4 Zn1 N5 97.6(2) .
N1 Zn1 N5 104.2(2) .
N3 Zn1 N5 94.2(2) .
C1 N1 C4 106.1(6) .
C1 N1 Zn1 127.0(5) .
C4 N1 Zn1 126.6(4) .
N1 C1 C20 124.8(7) .
N1 C1 C2 109.3(6) .
C20 C1 C2 125.9(6) .
C3 C2 C1 108.4(6) .
C3 C2 H2 125.8 .
C1 C2 H2 125.8 .
C2 C3 C4 106.2(7) .
C2 C3 H3 126.9 .
C4 C3 H3 126.9 .
N1 C4 C5 125.3(6) .
N1 C4 C3 110.0(6) .
C5 C4 C3 124.7(7) .
C4 C5 C6 125.1(6) .
C4 C5 C21 118.4(6) .
C6 C5 C21 116.5(6) .
N2 C6 C5 125.5(6) .
N2 C6 C7 111.0(6) .
C5 C6 C7 123.5(6) .
C8 C7 C6 105.8(6) .
C8 C7 H7 127.1 .
C6 C7 H7 127.1 .
C7 C8 C9 107.8(6) .
C7 C8 H8 126.1 .
C9 C8 H8 126.1 .
N2 C9 C10 124.9(6) .
N2 C9 C8 109.5(6) .
C10 C9 C8 125.7(6) .
C6 N2 C9 105.9(5) .
C6 N2 Zn1 126.3(4) .
C9 N2 Zn1 125.1(4) .
C11 C10 C9 125.6(6) .
C11 C10 C27 117.0(6) .
C9 C10 C27 117.5(5) .
N3 C11 C10 125.5(6) .
N3 C11 C12 109.5(6) .
C10 C11 C12 125.0(6) .
C13 C12 C11 107.5(6) .
C13 C12 H12 126.2 .
C11 C12 H12 126.2 .
C12 C13 C14 106.6(6) .
C12 C13 H13 126.7 .
C14 C13 H13 126.7 .
N3 C14 C15 124.6(6) .
N3 C14 C13 110.3(5) .
C15 C14 C13 125.0(6) .
C11 N3 C14 106.1(5) .
C11 N3 Zn1 125.9(4) .
C14 N3 Zn1 127.2(4) .
C14 C15 C16 125.6(6) .
C14 C15 C33 117.2(6) .
C16 C15 C33 117.2(6) .
N4 C16 C15 126.0(6) .
N4 C16 C17 109.1(6) .
C15 C16 C17 124.9(7) .
C18 C17 C16 106.4(7) .
C18 C17 H17 126.8 .
C16 C17 H17 126.8 .
C17 C18 C19 108.1(6) .
C17 C18 H18 125.9 .
C19 C18 H18 125.9 .
N4 C19 C20 125.0(6) .
N4 C19 C18 109.5(7) .
C20 C19 C18 125.4(6) .
C16 N4 C19 106.9(5) .
C16 N4 Zn1 126.0(4) .
C19 N4 Zn1 126.4(5) .
C1 C20 C19 126.2(6) .
C1 C20 C46 117.7(7) .
C19 C20 C46 116.0(6) .
C26 C21 C22 117.3(8) .
C26 C21 C5 121.1(7) .
C22 C21 C5 121.4(7) .
C21 C22 C23 121.1(9) .
C21 C22 H22 119.5 .
C23 C22 H22 119.5 .
C24 C23 C22 121.5(9) .
C24 C23 H23 119.3 .
C22 C23 H23 119.3 .
C23 C24 C25 119.3(9) .
C23 C24 H24 120.4 .
C25 C24 H24 120.4 .
C24 C25 C26 118.8(10) .
C24 C25 H25 120.6 .
C26 C25 H25 120.6 .
C21 C26 C25 121.9(9) .
C21 C26 H26 119.0 .
C25 C26 H26 119.0 .
C32 C27 C28 116.9(6) .
C32 C27 C10 122.8(5) .
C28 C27 C10 120.2(5) .
C29 C28 C27 121.8(6) .
C29 C28 H28 119.1 .
C27 C28 H28 119.1 .
C28 C29 C30 120.3(6) .
C28 C29 H29 119.9 .
C30 C29 H29 119.9 .
C29 C30 C31 118.6(6) .
C29 C30 H30 120.7 .
C31 C30 H30 120.7 .
C32 C31 C30 120.1(6) .
C32 C31 H31 119.9 .
C30 C31 H31 119.9 .
C31 C32 C27 122.2(6) .
C31 C32 H32 118.9 .
C27 C32 H32 118.9 .
C34 C33 C38 118.5(7) .
C34 C33 C15 120.2(6) .
C38 C33 C15 121.4(7) .
C35 C34 C33 119.8(8) .
C35 C34 H34 120.1 .
C33 C34 H34 120.1 .
C36 C35 C34 121.7(8) .
C36 C35 H35 119.1 .
C34 C35 H35 119.1 .
C37 C36 C35 118.4(8) .
C37 C36 H36 120.8 .
C35 C36 H36 120.8 .
C36 C37 C38 122.3(8) .
C36 C37 H37 118.8 .
C38 C37 H37 118.8 .
C37 C38 C33 119.2(8) .
C37 C38 H38 120.4 .
C33 C38 H38 120.4 .
C43 N5 C39 114.9(6) .
C43 N5 Zn1 122.4(4) .
C39 N5 Zn1 121.5(4) .
N5 C39 C40 125.5(6) .
N5 C39 H39 117.3 .
C40 C39 H39 117.3 .
C39 C40 C41 119.6(6) .
C39 C40 H40 120.2 .
C41 C40 H40 120.2 .
N6 C41 C40 122.3(6) .
N6 C41 C42 121.7(6) .
C40 C41 C42 116.0(6) .
C43 C42 C41 118.9(6) .
C43 C42 H42 120.6 .
C41 C42 H42 120.6 .
N5 C43 C42 125.1(6) .
N5 C43 H43 117.4 .
C42 C43 H43 117.4 .
C41 N6 C45 120.3(6) .
C41 N6 C44 120.7(6) .
C45 N6 C44 118.5(6) .
N6 C44 H44A 109.5 .
N6 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
N6 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
N6 C45 H45A 109.5 .
N6 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
N6 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C47 C46 C20 178.2(8) .
C46 C47 C48 179.3(9) .
C49 C48 C47 178.3(8) .
C48 C49 C69 177.3(7) .
N7 Zn2 N9 162.27(19) .
N7 Zn2 N8 88.5(2) .
N9 Zn2 N8 88.5(2) .
N7 Zn2 N10 87.7(2) .
N9 Zn2 N10 88.6(2) .
N8 Zn2 N10 158.28(19) .
N7 Zn2 N11 99.8(2) .
N9 Zn2 N11 97.82(19) .
N8 Zn2 N11 106.7(2) .
N10 Zn2 N11 95.0(2) .
N7 C50 C69 125.2(6) .
N7 C50 C51 109.5(6) .
C69 C50 C51 125.3(6) .
C52 C51 C50 107.1(6) .
C52 C51 H51 126.4 .
C50 C51 H51 126.4 .
C51 C52 C53 107.6(6) .
C51 C52 H52 126.2 .
C53 C52 H52 126.2 .
N7 C53 C54 125.6(6) .
N7 C53 C52 108.8(6) .
C54 C53 C52 125.5(6) .
C50 N7 C53 106.9(5) .
C50 N7 Zn2 126.7(4) .
C53 N7 Zn2 125.3(4) .
C53 C54 C55 125.7(6) .
C53 C54 C70 116.8(5) .
C55 C54 C70 117.4(6) .
N8 C55 C54 125.6(6) .
N8 C55 C56 109.2(5) .
C54 C55 C56 125.1(6) .
C57 C56 C55 107.1(6) .
C57 C56 H56 126.4 .
C55 C56 H56 126.4 .
C56 C57 C58 107.3(6) .
C56 C57 H57 126.3 .
C58 C57 H57 126.3 .
N8 C58 C57 110.1(5) .
N8 C58 C59 125.0(6) .
C57 C58 C59 124.8(6) .
C55 N8 C58 106.2(5) .
C55 N8 Zn2 125.8(4) .
C58 N8 Zn2 127.8(4) .
C60 C59 C58 125.8(6) .
C60 C59 C76 117.2(6) .
C58 C59 C76 116.9(6) .
N9 C60 C59 125.1(6) .
N9 C60 C61 109.5(6) .
C59 C60 C61 125.3(6) .
C62 C61 C60 106.9(6) .
C62 C61 H61 126.5 .
C60 C61 H61 126.5 .
C61 C62 C63 107.5(6) .
C61 C62 H62 126.3 .
C63 C62 H62 126.3 .
N9 C63 C64 125.7(6) .
N9 C63 C62 109.5(6) .
C64 C63 C62 124.6(6) .
C63 N9 C60 106.5(5) .
C63 N9 Zn2 126.3(4) .
C60 N9 Zn2 127.2(4) .
C65 C64 C63 125.9(6) .
C65 C64 C82 116.8(6) .
C63 C64 C82 117.2(5) .
N10 C65 C64 125.8(6) .
N10 C65 C66 108.4(5) .
C64 C65 C66 125.8(6) .
C67 C66 C65 107.5(6) .
C67 C66 H66 126.2 .
C65 C66 H66 126.2 .
C66 C67 C68 106.8(6) .
C66 C67 H67 126.6 .
C68 C67 H67 126.6 .
N10 C68 C69 125.6(6) .
N10 C68 C67 109.8(5) .
C69 C68 C67 124.4(6) .
C68 N10 C65 107.4(5) .
C68 N10 Zn2 126.9(4) .
C65 N10 Zn2 124.6(4) .
C68 C69 C50 125.7(6) .
C68 C69 C49 118.3(6) .
C50 C69 C49 116.0(6) .
C71 C70 C75 119.0(7) .
C71 C70 C54 120.7(6) .
C75 C70 C54 120.3(6) .
C70 C71 C72 120.2(7) .
C70 C71 H71 119.9 .
C72 C71 H71 119.9 .
C73 C72 C71 120.2(7) .
C73 C72 H72 119.9 .
C71 C72 H72 119.9 .
C74 C73 C72 119.7(7) .
C74 C73 H73 120.1 .
C72 C73 H73 120.1 .
C73 C74 C75 120.4(7) .
C73 C74 H74 119.8 .
C75 C74 H74 119.8 .
C70 C75 C74 120.4(7) .
C70 C75 H75 119.8 .
C74 C75 H75 119.8 .
C81 C76 C77 119.4(6) .
C81 C76 C59 119.8(5) .
C77 C76 C59 120.9(6) .
C78 C77 C76 121.1(7) .
C78 C77 H77 119.4 .
C76 C77 H77 119.4 .
C77 C78 C79 120.2(7) .
C77 C78 H78 119.9 .
C79 C78 H78 119.9 .
C78 C79 C80 119.1(6) .
C78 C79 H79 120.4 .
C80 C79 H79 120.4 .
C81 C80 C79 119.6(7) .
C81 C80 H80 120.2 .
C79 C80 H80 120.2 .
C76 C81 C80 120.6(6) .
C76 C81 H81 119.7 .
C80 C81 H81 119.7 .
C87 C82 C83 118.8(7) .
C87 C82 C64 120.1(7) .
C83 C82 C64 121.0(6) .
C84 C83 C82 120.4(8) .
C84 C83 H83 119.8 .
C82 C83 H83 119.8 .
C85 C84 C83 118.8(9) .
C85 C84 H84 120.6 .
C83 C84 H84 120.6 .
C84 C85 C86 121.2(9) .
C84 C85 H85 119.4 .
C86 C85 H85 119.4 .
C87 C86 C85 119.8(9) .
C87 C86 H86 120.1 .
C85 C86 H86 120.1 .
C86 C87 C82 120.9(8) .
C86 C87 H87 119.5 .
C82 C87 H87 119.5 .
C88 N11 C92 115.8(6) .
C88 N11 Zn2 122.6(4) .
C92 N11 Zn2 120.6(4) .
N11 C88 C89 124.9(6) .
N11 C88 H88 117.6 .
C89 C88 H88 117.6 .
C88 C89 C90 119.9(6) .
C88 C89 H89 120.0 .
C90 C89 H89 120.0 .
N12 C90 C89 123.8(7) .
N12 C90 C91 120.9(7) .
C89 C90 C91 115.3(6) .
C92 C91 C90 120.1(7) .
C92 C91 H91 119.9 .
C90 C91 H91 119.9 .
N11 C92 C91 123.9(7) .
N11 C92 H92 118.0 .
C91 C92 H92 118.0 .
C90 N12 C93 119.9(7) .
C90 N12 C94 121.6(7) .
C93 N12 C94 118.4(7) .
N12 C93 H93A 109.5 .
N12 C93 H93B 109.5 .
H93A C93 H93B 109.5 .
N12 C93 H93C 109.5 .
H93A C93 H93C 109.5 .
H93B C93 H93C 109.5 .
N12 C94 H94A 109.5 .
N12 C94 H94B 109.5 .
H94A C94 H94B 109.5 .
N12 C94 H94C 109.5 .
H94A C94 H94C 109.5 .
H94B C94 H94C 109.5 .
Cl1 C95 Cl2 111.6(5) .
Cl1 C95 Cl3 111.3(5) .
Cl2 C95 Cl3 109.8(5) .
Cl1 C95 H95 108.0 .
Cl2 C95 H95 108.0 .
Cl3 C95 H95 108.0 .
Cl5 C96 Cl6 104.2(11) .
Cl5 C96 Cl4 104.6(11) .
Cl6 C96 Cl4 104.2(10) .
Cl5 C96 H96 114.2 .
Cl6 C96 H96 114.2 .
Cl4 C96 H96 114.2 .
C96 Cl4 Cl4 137.9(15) 2_676
C96 Cl6 Cl9 164.8(11) .
Cl8 C98 Cl7 95.5(13) .
Cl8 C98 Cl9 95.8(14) .
Cl7 C98 Cl9 93.9(13) .
Cl8 C98 H98 121.6 .
Cl7 C98 H98 121.6 .
Cl9 C98 H98 121.6 .
C98 Cl8 Cl8 123.4(19) 2_576
C98 Cl9 Cl6 122.4(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.067(5) .
Zn1 N4 2.068(5) .
Zn1 N1 2.076(6) .
Zn1 N3 2.077(5) .
Zn1 N5 2.135(5) .
N1 C1 1.371(8) .
N1 C4 1.374(9) .
C1 C20 1.402(10) .
C1 C2 1.426(10) .
C2 C3 1.343(10) .
C2 H2 0.9500 .
C3 C4 1.439(9) .
C3 H3 0.9500 .
C4 C5 1.416(9) .
C5 C6 1.417(9) .
C5 C21 1.488(10) .
C6 N2 1.359(8) .
C6 C7 1.444(9) .
C7 C8 1.350(9) .
C7 H7 0.9500 .
C8 C9 1.437(9) .
C8 H8 0.9500 .
C9 N2 1.376(8) .
C9 C10 1.418(9) .
C10 C11 1.402(8) .
C10 C27 1.484(8) .
C11 N3 1.366(7) .
C11 C12 1.435(9) .
C12 C13 1.346(9) .
C12 H12 0.9500 .
C13 C14 1.429(9) .
C13 H13 0.9500 .
C14 N3 1.369(8) .
C14 C15 1.413(9) .
C15 C16 1.415(9) .
C15 C33 1.493(10) .
C16 N4 1.369(9) .
C16 C17 1.461(9) .
C17 C18 1.349(10) .
C17 H17 0.9500 .
C18 C19 1.426(10) .
C18 H18 0.9500 .
C19 N4 1.376(8) .
C19 C20 1.405(10) .
C20 C46 1.427(8) .
C21 C26 1.370(11) .
C21 C22 1.379(10) .
C22 C23 1.387(12) .
C22 H22 0.9500 .
C23 C24 1.338(14) .
C23 H23 0.9500 .
C24 C25 1.394(15) .
C24 H24 0.9500 .
C25 C26 1.401(12) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.386(8) .
C27 C28 1.391(8) .
C28 C29 1.381(9) .
C28 H28 0.9500 .
C29 C30 1.383(9) .
C29 H29 0.9500 .
C30 C31 1.395(9) .
C30 H30 0.9500 .
C31 C32 1.372(8) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.409(10) .
C33 C38 1.417(10) .
C34 C35 1.387(12) .
C34 H34 0.9500 .
C35 C36 1.379(12) .
C35 H35 0.9500 .
C36 C37 1.378(12) .
C36 H36 0.9500 .
C37 C38 1.385(12) .
C37 H37 0.9500 .
C38 H38 0.9500 .
N5 C43 1.332(8) .
N5 C39 1.337(8) .
C39 C40 1.355(9) .
C39 H39 0.9500 .
C40 C41 1.396(9) .
C40 H40 0.9500 .
C41 N6 1.366(8) .
C41 C42 1.412(9) .
C42 C43 1.369(9) .
C42 H42 0.9500 .
C43 H43 0.9500 .
N6 C45 1.472(9) .
N6 C44 1.478(10) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.201(9) .
C47 C48 1.384(9) .
C48 C49 1.188(8) .
C49 C69 1.445(8) .
Zn2 N7 2.073(5) .
Zn2 N9 2.083(5) .
Zn2 N8 2.085(5) .
Zn2 N10 2.100(5) .
Zn2 N11 2.115(5) .
C50 N7 1.368(7) .
C50 C69 1.412(9) .
C50 C51 1.447(9) .
C51 C52 1.344(9) .
C51 H51 0.9500 .
C52 C53 1.448(8) .
C52 H52 0.9500 .
C53 N7 1.379(8) .
C53 C54 1.391(9) .
C54 C55 1.411(8) .
C54 C70 1.497(9) .
C55 N8 1.365(8) .
C55 C56 1.443(9) .
C56 C57 1.337(9) .
C56 H56 0.9500 .
C57 C58 1.421(9) .
C57 H57 0.9500 .
C58 N8 1.368(7) .
C58 C59 1.424(9) .
C59 C60 1.416(9) .
C59 C76 1.510(8) .
C60 N9 1.386(7) .
C60 C61 1.432(9) .
C61 C62 1.344(9) .
C61 H61 0.9500 .
C62 C63 1.445(8) .
C62 H62 0.9500 .
C63 N9 1.354(8) .
C63 C64 1.409(9) .
C64 C65 1.402(8) .
C64 C82 1.498(9) .
C65 N10 1.379(8) .
C65 C66 1.441(9) .
C66 C67 1.343(9) .
C66 H66 0.9500 .
C67 C68 1.442(9) .
C67 H67 0.9500 .
C68 N10 1.345(7) .
C68 C69 1.398(9) .
C70 C71 1.377(9) .
C70 C75 1.381(9) .
C71 C72 1.390(10) .
C71 H71 0.9500 .
C72 C73 1.373(11) .
C72 H72 0.9500 .
C73 C74 1.364(10) .
C73 H73 0.9500 .
C74 C75 1.386(10) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C76 C81 1.389(9) .
C76 C77 1.392(9) .
C77 C78 1.376(9) .
C77 H77 0.9500 .
C78 C79 1.403(10) .
C78 H78 0.9500 .
C79 C80 1.411(10) .
C79 H79 0.9500 .
C80 C81 1.396(9) .
C80 H80 0.9500 .
C81 H81 0.9500 .
C82 C87 1.381(10) .
C82 C83 1.401(10) .
C83 C84 1.393(12) .
C83 H83 0.9500 .
C84 C85 1.375(14) .
C84 H84 0.9500 .
C85 C86 1.382(14) .
C85 H85 0.9500 .
C86 C87 1.370(12) .
C86 H86 0.9500 .
C87 H87 0.9500 .
N11 C88 1.339(8) .
N11 C92 1.344(8) .
C88 C89 1.367(9) .
C88 H88 0.9500 .
C89 C90 1.393(10) .
C89 H89 0.9500 .
C90 N12 1.358(9) .
C90 C91 1.428(10) .
C91 C92 1.361(9) .
C91 H91 0.9500 .
C92 H92 0.9500 .
N12 C93 1.452(11) .
N12 C94 1.458(10) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 Cl1 1.714(9) .
C95 Cl2 1.752(9) .
C95 Cl3 1.764(9) .
C95 H95 1.0000 .
C96 Cl5 1.680(17) .
C96 Cl6 1.681(15) .
C96 Cl4 1.717(16) .
C96 H96 1.0000 .
Cl4 Cl4 2.20(4) 2_676
Cl6 Cl9 2.19(2) .
C98 Cl8 1.71(2) .
C98 Cl7 1.72(2) .
C98 Cl9 1.73(2) .
C98 H98 1.0000 .
Cl8 Cl8 2.22(3) 2_576
