#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/46/7204676.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_7204676
loop_
_publ_author_name
'Vinodu, Mikki'
'Goldberg, Israel'
_publ_section_title
;
 New assembly modes of porphyrin-based networks
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              204
_journal_paper_doi               10.1039/b304665f
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         '(C45 H33 Cl2 N5 O3), 3/4(C2 H4 Cl2)'
_chemical_formula_sum            'C46.5 H36 Cl3.5 N5 O3'
_chemical_formula_weight         836.88
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                83.7610(10)
_cell_angle_beta                 77.3240(11)
_cell_angle_gamma                88.522(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0600(2)
_cell_length_b                   15.0390(4)
_cell_length_c                   16.8170(6)
_cell_measurement_reflns_used    6198
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      1.94
_cell_volume                     1976.99(10)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi & Omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9191
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.9541
_exptl_absorpt_correction_T_min  0.8839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            drak-brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             867
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         9191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.167
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0913P)²+2.3130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                6198
_reflns_number_total             9191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304665f.txt
_cod_data_source_block           Compound-2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C46.50 H36 Cl3.50 N5 O3'
_cod_database_code               7204676
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
Cl1 Cl 0.09682(11) 0.58039(5) 0.06936(5) 0.0367(2) Uani 1 1 d . . .
Cl2 Cl 0.24663(13) 0.23122(7) 1.09100(6) 0.0570(3) Uani 1 1 d . . .
C1 C 0.5917(4) -0.13996(19) 0.60388(18) 0.0260(6) Uani 1 1 d . . .
C2 C 0.5525(4) -0.21357(19) 0.56214(18) 0.0269(6) Uani 1 1 d . . .
H2 H 0.4870 -0.2649 0.5867 0.032 Uiso 1 1 calc R . .
C3 C 0.6264(4) -0.19572(19) 0.48177(18) 0.0263(6) Uani 1 1 d . . .
H3 H 0.6225 -0.2323 0.4396 0.032 Uiso 1 1 calc R . .
C4 C 0.7120(4) -0.11096(19) 0.47178(18) 0.0256(6) Uani 1 1 d . . .
C5 C 0.8087(4) -0.06919(18) 0.39754(17) 0.0248(6) Uani 1 1 d . . .
C6 C 0.8734(4) 0.01858(19) 0.38725(17) 0.0257(6) Uani 1 1 d . . .
C7 C 0.9883(4) 0.0583(2) 0.31477(18) 0.0279(6) Uani 1 1 d . . .
H7 H 1.0390 0.0293 0.2679 0.033 Uiso 1 1 calc R . .
C8 C 1.0110(4) 0.1451(2) 0.32585(17) 0.0274(6) Uani 1 1 d . . .
H8 H 1.0795 0.1882 0.2881 0.033 Uiso 1 1 calc R . .
C9 C 0.9107(4) 0.15914(19) 0.40598(17) 0.0253(6) Uani 1 1 d . . .
C10 C 0.8956(3) 0.24070(19) 0.44045(17) 0.0251(6) Uani 1 1 d . . .
C11 C 0.8147(4) 0.25215(18) 0.52127(17) 0.0247(6) Uani 1 1 d . . .
C12 C 0.7939(4) 0.33606(19) 0.55656(18) 0.0284(6) Uani 1 1 d . . .
H12 H 0.8279 0.3933 0.5287 0.034 Uiso 1 1 calc R . .
C13 C 0.7169(4) 0.31824(19) 0.63673(18) 0.0276(6) Uani 1 1 d . . .
H13 H 0.6879 0.3606 0.6756 0.033 Uiso 1 1 calc R . .
C14 C 0.6872(4) 0.22325(18) 0.65224(17) 0.0248(6) Uani 1 1 d . . .
C15 C 0.6261(4) 0.17659(19) 0.73006(17) 0.0258(6) Uani 1 1 d . . .
C16 C 0.6083(4) 0.08257(19) 0.74593(17) 0.0263(6) Uani 1 1 d . . .
C17 C 0.5584(4) 0.0332(2) 0.82540(19) 0.0313(7) Uani 1 1 d . . .
H17 H 0.5429 0.0566 0.8768 0.038 Uiso 1 1 calc R . .
C18 C 0.5377(4) -0.0532(2) 0.81322(18) 0.0297(6) Uani 1 1 d . . .
H18 H 0.5069 -0.1018 0.8546 0.036 Uiso 1 1 calc R . .
C19 C 0.5709(4) -0.05769(19) 0.72624(17) 0.0262(6) Uani 1 1 d . . .
C20 C 0.5461(4) -0.13373(18) 0.68862(17) 0.0248(6) Uani 1 1 d . . .
N21 N 0.6850(3) -0.07823(16) 0.54648(14) 0.0251(5) Uani 1 1 d . . .
H21 H 0.7119 -0.0261 0.5576 0.027(17) Uiso 0.50 1 d PR . .
N22 N 0.8332(3) 0.08061(15) 0.44239(15) 0.0255(5) Uani 1 1 d . . .
H22 H 0.7750 0.0731 0.4909 0.017(15) Uiso 0.50 1 d PR . .
N23 N 0.7458(3) 0.18519(16) 0.58151(14) 0.0243(5) Uani 1 1 d . . .
H23 H 0.7530 0.1339 0.5681 0.04(2) Uiso 0.50 1 d PR . .
N24 N 0.6197(3) 0.02566(15) 0.68673(15) 0.0257(5) Uani 1 1 d . . .
H24 H 0.6555 0.0421 0.6306 0.05(2) Uiso 0.50 1 d PR . .
C25 C 0.4698(4) -0.21455(19) 0.74322(17) 0.0257(6) Uani 1 1 d . . .
C26 C 0.3161(4) -0.2106(2) 0.80090(17) 0.0273(6) Uani 1 1 d . . .
H26 H 0.2561 -0.1555 0.8051 0.033 Uiso 1 1 calc R . .
C27 C 0.2498(4) -0.2863(2) 0.85214(18) 0.0288(6) Uani 1 1 d . . .
H27 H 0.1467 -0.2821 0.8918 0.035 Uiso 1 1 calc R . .
C28 C 0.3339(4) -0.36746(19) 0.84541(17) 0.0273(6) Uani 1 1 d . . .
C29 C 0.4872(4) -0.3728(2) 0.78794(18) 0.0293(6) Uani 1 1 d . . .
H29 H 0.5457 -0.4283 0.7831 0.035 Uiso 1 1 calc R . .
C30 C 0.5533(4) -0.29699(19) 0.73820(18) 0.0280(6) Uani 1 1 d . . .
H30 H 0.6580 -0.3011 0.6996 0.034 Uiso 1 1 calc R . .
O31 O 0.2738(3) -0.44486(14) 0.89220(13) 0.0355(5) Uani 1 1 d . . .
H31 H 0.1976 -0.4325 0.9377 0.084(16) Uiso 1 1 d R . .
C32 C 0.8410(3) -0.11869(19) 0.32332(17) 0.0254(6) Uani 1 1 d . . .
C33 C 0.9167(3) -0.20312(19) 0.32126(18) 0.0258(6) Uani 1 1 d . . .
H33 H 0.9435 -0.2326 0.3698 0.031 Uiso 1 1 calc R . .
C34 C 0.9538(4) -0.2452(2) 0.24919(18) 0.0279(6) Uani 1 1 d . . .
H34 H 1.0073 -0.3022 0.2486 0.033 Uiso 1 1 calc R . .
C35 C 0.9122(4) -0.2032(2) 0.17852(18) 0.0303(6) Uani 1 1 d . . .
C36 C 0.8298(4) -0.1214(2) 0.18084(19) 0.0341(7) Uani 1 1 d . . .
H36 H 0.7957 -0.0940 0.1334 0.041 Uiso 1 1 calc R . .
C37 C 0.7968(4) -0.0792(2) 0.25184(18) 0.0302(6) Uani 1 1 d . . .
H37 H 0.7429 -0.0223 0.2519 0.036 Uiso 1 1 calc R . .
O38 O 0.9464(3) -0.23835(16) 0.10464(13) 0.0390(5) Uani 1 1 d . . .
H38 H 0.9971 -0.2994 0.1085 0.14(3) Uiso 1 1 d R . .
C39 C 0.9701(4) 0.32254(18) 0.38690(17) 0.0249(6) Uani 1 1 d . . .
C40 C 1.0932(4) 0.37337(19) 0.40827(18) 0.0284(6) Uani 1 1 d . . .
H40 H 1.1291 0.3566 0.4580 0.034 Uiso 1 1 calc R . .
C41 C 1.1635(4) 0.44815(19) 0.35751(18) 0.0287(6) Uani 1 1 d . . .
H41 H 1.2458 0.4827 0.3731 0.034 Uiso 1 1 calc R . .
C42 C 1.1140(4) 0.47294(19) 0.28371(18) 0.0283(6) Uani 1 1 d . . .
C43 C 0.9897(4) 0.4239(2) 0.26199(18) 0.0300(6) Uani 1 1 d . . .
H43 H 0.9535 0.4411 0.2125 0.036 Uiso 1 1 calc R . .
C44 C 0.9193(4) 0.34946(19) 0.31337(18) 0.0281(6) Uani 1 1 d . . .
H44 H 0.8347 0.3160 0.2983 0.034 Uiso 1 1 calc R . .
O45 O 1.1944(3) 0.54500(14) 0.23458(13) 0.0347(5) Uani 1 1 d . . .
H45 H 1.1592 0.5549 0.1813 0.072(14) Uiso 1 1 d R . .
C46 C 0.5740(4) 0.23132(19) 0.79984(17) 0.0262(6) Uani 1 1 d . . .
C47 C 0.6429(4) 0.2184(2) 0.86949(18) 0.0289(6) Uani 1 1 d . . .
H47 H 0.7291 0.1746 0.8724 0.035 Uiso 1 1 calc R . .
C48 C 0.5873(4) 0.2682(2) 0.93366(19) 0.0315(7) Uani 1 1 d . . .
H48 H 0.6341 0.2579 0.9810 0.038 Uiso 1 1 calc R . .
N49 N 0.4680(3) 0.33132(16) 0.93065(15) 0.0299(6) Uani 1 1 d . . .
C50 C 0.4006(4) 0.3479(2) 0.86361(19) 0.0309(6) Uani 1 1 d . . .
H50 H 0.3177 0.3937 0.8618 0.037 Uiso 1 1 calc R . .
C51 C 0.4512(4) 0.29892(19) 0.79816(18) 0.0283(6) Uani 1 1 d . . .
H51 H 0.4029 0.3109 0.7514 0.034 Uiso 1 1 calc R . .
C52 C 0.4042(5) 0.3808(2) 1.0026(2) 0.0411(8) Uani 1 1 d . . .
H52A H 0.3934 0.4450 0.9839 0.049 Uiso 1 1 calc R . .
H52B H 0.4878 0.3755 1.0382 0.049 Uiso 1 1 calc R . .
C53 C 0.2344(5) 0.3465(3) 1.0519(2) 0.0484(9) Uani 1 1 d . . .
H53A H 0.1499 0.3531 1.0169 0.058 Uiso 1 1 calc R . .
H53B H 0.1953 0.3829 1.0982 0.058 Uiso 1 1 calc R . .
Cl3A Cl 0.7518(14) 0.0495(8) 0.0069(7) 0.077(3) Uani 0.358(3) 1 d P . .
Cl3B Cl 0.7468(16) 0.0309(10) -0.0080(8) 0.113(5) Uani 0.358(3) 1 d P . .
C54 C 0.9607(10) 0.0402(4) 0.0189(4) 0.076(2) Uani 0.717(5) 1 d P . .
H54A H 1.0235 0.0951 -0.0077 0.092 Uiso 0.717(5) 1 d PR . .
H54B H 0.9586 0.0347 0.0783 0.092 Uiso 0.717(5) 1 d PR . .
Cl4 Cl 0.2853(3) 0.43544(15) 0.58329(18) 0.0933(7) Uani 0.70 1 d P . .
C55A C 0.452(2) 0.5069(10) 0.5487(12) 0.069(5) Uani 0.40 1 d P . .
C55B C 0.474(4) 0.4616(16) 0.4991(17) 0.101(11) Uani 0.30 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'
O O 0.0106 0.0060 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 C1 C20 125.7(3) . . ?
N21 C1 C2 108.2(2) . . ?
C20 C1 C2 126.1(3) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 107.5(2) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N21 C4 C5 125.8(2) . . ?
N21 C4 C3 108.6(2) . . ?
C5 C4 C3 125.6(3) . . ?
C6 C5 C4 124.4(3) . . ?
C6 C5 C32 116.8(2) . . ?
C4 C5 C32 118.8(2) . . ?
N22 C6 C5 126.1(3) . . ?
N22 C6 C7 109.0(2) . . ?
C5 C6 C7 124.9(3) . . ?
C8 C7 C6 107.4(3) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 106.8(3) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N22 C9 C10 125.7(3) . . ?
N22 C9 C8 109.2(2) . . ?
C10 C9 C8 125.1(3) . . ?
C11 C10 C9 125.1(3) . . ?
C11 C10 C39 116.9(2) . . ?
C9 C10 C39 118.0(2) . . ?
N23 C11 C10 126.1(3) . . ?
N23 C11 C12 108.3(2) . . ?
C10 C11 C12 125.6(3) . . ?
C13 C12 C11 107.4(3) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 107.4(3) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 H13 126.3 . . ?
N23 C14 C15 125.6(3) . . ?
N23 C14 C13 109.0(2) . . ?
C15 C14 C13 125.0(3) . . ?
C14 C15 C16 124.9(3) . . ?
C14 C15 C46 116.8(2) . . ?
C16 C15 C46 118.3(3) . . ?
N24 C16 C15 124.5(3) . . ?
N24 C16 C17 109.4(2) . . ?
C15 C16 C17 125.8(3) . . ?
C18 C17 C16 107.1(3) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 C19 107.4(3) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 H18 126.3 . . ?
N24 C19 C20 126.1(3) . . ?
N24 C19 C18 108.9(2) . . ?
C20 C19 C18 124.9(3) . . ?
C1 C20 C19 124.6(3) . . ?
C1 C20 C25 117.9(2) . . ?
C19 C20 C25 117.5(2) . . ?
C4 N21 C1 108.2(2) . . ?
C4 N21 H21 128.4 . . ?
C1 N21 H21 123.2 . . ?
C9 N22 C6 107.5(2) . . ?
C9 N22 H22 124.5 . . ?
C6 N22 H22 127.9 . . ?
C14 N23 C11 107.9(2) . . ?
C14 N23 H23 135.7 . . ?
C11 N23 H23 116.4 . . ?
C16 N24 C19 107.1(2) . . ?
C16 N24 H24 124.8 . . ?
C19 N24 H24 128.1 . . ?
C30 C25 C26 117.8(3) . . ?
C30 C25 C20 120.1(3) . . ?
C26 C25 C20 122.1(3) . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
O31 C28 C27 123.3(3) . . ?
O31 C28 C29 117.0(3) . . ?
C27 C28 C29 119.7(3) . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C25 121.6(3) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C28 O31 H31 110.4 . . ?
C37 C32 C33 117.6(3) . . ?
C37 C32 C5 119.4(3) . . ?
C33 C32 C5 123.0(3) . . ?
C32 C33 C34 121.3(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
O38 C35 C36 116.6(3) . . ?
O38 C35 C34 123.9(3) . . ?
C36 C35 C34 119.5(3) . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 121.3(3) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
C35 O38 H38 112.2 . . ?
C40 C39 C44 118.2(3) . . ?
C40 C39 C10 121.1(3) . . ?
C44 C39 C10 120.7(2) . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 120.4(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
O45 C42 C43 122.8(3) . . ?
O45 C42 C41 117.4(3) . . ?
C43 C42 C41 119.8(3) . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C39 121.5(3) . . ?
C43 C44 H44 119.2 . . ?
C39 C44 H44 119.2 . . ?
C42 O45 H45 112.3 . . ?
C47 C46 C51 117.0(3) . . ?
C47 C46 C15 122.4(3) . . ?
C51 C46 C15 120.6(3) . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
N49 C48 C47 121.0(3) . . ?
N49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 N49 C50 120.7(3) . . ?
C48 N49 C52 119.6(3) . . ?
C50 N49 C52 119.6(3) . . ?
N49 C50 C51 120.4(3) . . ?
N49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C46 120.4(3) . . ?
C50 C51 H51 119.8 . . ?
C46 C51 H51 119.8 . . ?
N49 C52 C53 112.3(3) . . ?
N49 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
N49 C52 H52B 109.2 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
C52 C53 Cl2 111.5(3) . . ?
C52 C53 H53A 109.3 . . ?
Cl2 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
Cl2 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C54 C54 Cl3A 108.7(8) 2_755 . ?
C54 C54 Cl3B 96.9(8) 2_755 . ?
C54 C54 H54A 111.0 2_755 . ?
Cl3A C54 H54A 109.0 . . ?
Cl3B C54 H54A 113.3 . . ?
C54 C54 H54B 111.1 2_755 . ?
Cl3A C54 H54B 108.0 . . ?
Cl3B C54 H54B 115.1 . . ?
H54A C54 H54B 109.0 . . ?
C55A C55A Cl4 111.1(13) 2_666 . ?
C55B C55B Cl4 110(3) 2_666 . ?
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
Cl2 C53 1.795(4) . ?
C1 N21 1.372(4) . ?
C1 C20 1.404(4) . ?
C1 C2 1.450(4) . ?
C2 C3 1.353(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.441(4) . ?
C3 H3 0.9500 . ?
C4 N21 1.370(4) . ?
C4 C5 1.410(4) . ?
C5 C6 1.411(4) . ?
C5 C32 1.493(4) . ?
C6 N22 1.370(4) . ?
C6 C7 1.441(4) . ?
C7 C8 1.360(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.445(4) . ?
C8 H8 0.9500 . ?
C9 N22 1.368(4) . ?
C9 C10 1.404(4) . ?
C10 C11 1.399(4) . ?
C10 C39 1.499(4) . ?
C11 N23 1.382(4) . ?
C11 C12 1.442(4) . ?
C12 C13 1.356(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.441(4) . ?
C13 H13 0.9500 . ?
C14 N23 1.361(4) . ?
C14 C15 1.408(4) . ?
C15 C16 1.415(4) . ?
C15 C46 1.486(4) . ?
C16 N24 1.369(4) . ?
C16 C17 1.436(4) . ?
C17 C18 1.357(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.437(4) . ?
C18 H18 0.9500 . ?
C19 N24 1.378(4) . ?
C19 C20 1.404(4) . ?
C20 C25 1.499(4) . ?
N21 H21 0.8684 . ?
N22 H22 0.8448 . ?
N23 H23 0.8246 . ?
N24 H24 0.9326 . ?
C25 C30 1.397(4) . ?
C25 C26 1.401(4) . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 O31 1.368(3) . ?
C28 C29 1.398(4) . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O31 H31 0.9042 . ?
C32 C37 1.395(4) . ?
C32 C33 1.395(4) . ?
C33 C34 1.398(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 O38 1.373(4) . ?
C35 C36 1.382(5) . ?
C36 C37 1.384(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
O38 H38 0.9966 . ?
C39 C40 1.398(4) . ?
C39 C44 1.402(4) . ?
C40 C41 1.388(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(4) . ?
C41 H41 0.9500 . ?
C42 O45 1.373(3) . ?
C42 C43 1.392(4) . ?
C43 C44 1.389(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
O45 H45 0.9927 . ?
C46 C47 1.396(4) . ?
C46 C51 1.403(4) . ?
C47 C48 1.369(4) . ?
C47 H47 0.9500 . ?
C48 N49 1.339(4) . ?
C48 H48 0.9500 . ?
N49 C50 1.353(4) . ?
N49 C52 1.479(4) . ?
C50 C51 1.373(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.507(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
Cl3A Cl3B 0.40(3) . ?
Cl3A C54 1.739(14) . ?
Cl3B C54 1.888(16) . ?
C54 C54 1.488(14) 2_755 ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
Cl4 C55A 1.699(16) . ?
Cl4 C55B 1.86(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O31 H31 Cl1 0.90 2.21 3.067(2) 157.6 1_546
O38 H38 Cl1 1.00 2.07 3.020(3) 157.7 1_645
O45 H45 Cl1 0.99 2.05 3.039(2) 176.9 1_655
