#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179193 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/34/4313417.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_4313417
loop_
_publ_author_name
'Craig J. Medforth'
'Raid E. Haddad'
'Cinzia M. Muzzi'
'Neal R. Dooley'
'Laurent Jaquinod'
'David C. Shyr'
'Daniel J. Nurco'
'Marilyn M. Olmstead'
'Kevin M. Smith'
'Jian-Guo Ma'
'John A. Shelnutt'
_publ_section_title
;
 Unusual Aryl-Porphyrin Rotational Barriers in Peripherally Crowded
 Porphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2227
_journal_page_last               2241
_journal_paper_doi               10.1021/ic010958a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C108.5 H69 Cl9 F8 N10 O14'
_chemical_formula_weight         2207.79
_chemical_name_systematic
;
dication 5,10,15,20-tetra-(4-fluorophenyl)porphyrin, 2(picrate)-,
4.5dichloromethane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.130(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.708(2)
_cell_length_b                   24.506(3)
_cell_length_c                   29.129(4)
_cell_measurement_reflns_used    5728
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.4
_cell_volume                     10225(2)
_computing_cell_refinement       'Bruker, SAINT'
_computing_data_collection       'Bruker, SMART'
_computing_data_reduction        'Bruker, SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            102945
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count
;
Measured at the beginning and end of the data collection.
;
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS 2.0 (Sheldrick, 2000)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4561
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1444
_refine_ls_number_reflns         23472
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.150
_refine_ls_R_factor_gt           0.099
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1986P)²+17.7353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.297
_refine_ls_wR_factor_ref         0.337
_reflns_number_gt                13877
_reflns_number_total             23472
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic010958a_3.cif
_cod_data_source_block           mn938
_cod_original_cell_volume        10224.8(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4313417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N1 N 0.2943(2) 0.52178(14) 0.77603(12) 0.0214(7) Uani 1 1 d . . .
H1A H 0.3226 0.5515 0.7696 0.026 Uiso 1 1 calc R . .
N2 N 0.4106(2) 0.59605(14) 0.84237(11) 0.0199(7) Uani 1 1 d . . .
H2A H 0.4323 0.5671 0.8305 0.024 Uiso 1 1 calc R . .
N3 N 0.5481(2) 0.59663(14) 0.78101(11) 0.0206(7) Uani 1 1 d . . .
H3A H 0.4872 0.5977 0.7701 0.025 Uiso 1 1 calc R . .
N4 N 0.4313(2) 0.52001(14) 0.71376(12) 0.0211(7) Uani 1 1 d . . .
H4A H 0.4414 0.5185 0.7447 0.025 Uiso 1 1 calc R . .
F1 F 0.1829(2) 0.21965(12) 0.70978(12) 0.0475(8) Uani 1 1 d . . .
F2 F 0.1802(3) 0.32546(13) 0.96423(11) 0.0490(8) Uani 1 1 d . . .
F3 F -0.0264(2) 0.74444(14) 0.88649(13) 0.0520(9) Uani 1 1 d . . .
F4 F 0.4870(3) 0.90465(14) 0.87015(17) 0.0717(12) Uani 1 1 d . . .
F5 F 0.9460(2) 0.59722(15) 1.00453(10) 0.0466(8) Uani 1 1 d . . .
F6 F 1.0190(2) 0.47336(14) 0.75639(11) 0.0479(8) Uani 1 1 d . . .
F7 F 0.6039(2) 0.62292(13) 0.49715(10) 0.0447(7) Uani 1 1 d . . .
F8 F 0.0842(2) 0.49624(16) 0.47011(11) 0.0547(9) Uani 1 1 d . . .
C1 C 0.2698(3) 0.47853(17) 0.74604(14) 0.0218(8) Uani 1 1 d . . .
C2 C 0.2339(3) 0.43644(17) 0.77098(14) 0.0226(8) Uani 1 1 d . . .
C2A C 0.2176(3) 0.37933(18) 0.75405(15) 0.0258(9) Uani 1 1 d . . .
C2B C 0.2939(3) 0.3464(2) 0.75239(18) 0.0347(11) Uani 1 1 d . . .
H2BA H 0.3549 0.3612 0.7618 0.042 Uiso 1 1 calc R . .
C2C C 0.2835(4) 0.2931(2) 0.7376(2) 0.0391(11) Uani 1 1 d . . .
H2CA H 0.3361 0.2709 0.7369 0.047 Uiso 1 1 calc R . .
C2D C 0.1945(4) 0.27321(19) 0.72385(18) 0.0343(10) Uani 1 1 d . . .
C2E C 0.1172(3) 0.3039(2) 0.72361(18) 0.0365(11) Uani 1 1 d . . .
H2EA H 0.0566 0.2887 0.7133 0.044 Uiso 1 1 calc R . .
C2F C 0.1286(3) 0.3576(2) 0.73871(18) 0.0320(10) Uani 1 1 d . . .
H2FA H 0.0754 0.3797 0.7386 0.038 Uiso 1 1 calc R . .
C3 C 0.2344(3) 0.45640(17) 0.81556(15) 0.0229(8) Uani 1 1 d . . .
C3A C 0.2172(3) 0.42354(17) 0.85557(15) 0.0239(8) Uani 1 1 d . . .
C3B C 0.2842(3) 0.42138(18) 0.89743(16) 0.0281(9) Uani 1 1 d . . .
H3BA H 0.3389 0.4431 0.9010 0.034 Uiso 1 1 calc R . .
C3C C 0.2729(4) 0.3879(2) 0.93450(17) 0.0344(10) Uani 1 1 d . . .
H3CA H 0.3196 0.3858 0.9629 0.041 Uiso 1 1 calc R . .
C3D C 0.1916(4) 0.3582(2) 0.92842(17) 0.0364(11) Uani 1 1 d . . .
C3E C 0.1233(3) 0.3596(2) 0.88786(17) 0.0339(10) Uani 1 1 d . . .
H3EA H 0.0680 0.3385 0.8848 0.041 Uiso 1 1 calc R . .
C3F C 0.1368(3) 0.39251(19) 0.85120(16) 0.0296(9) Uani 1 1 d . . .
H3FA H 0.0902 0.3938 0.8227 0.036 Uiso 1 1 calc R . .
C4 C 0.2679(3) 0.51176(17) 0.81780(14) 0.0215(8) Uani 1 1 d . . .
C5 C 0.2674(3) 0.55294(17) 0.85133(14) 0.0203(8) Uani 1 1 d . . .
C5A C 0.2079(3) 0.54822(17) 0.88553(15) 0.0234(8) Uani 1 1 d . . .
C5B C 0.2450(3) 0.5609(2) 0.93296(15) 0.0317(10) Uani 1 1 d . . .
H5BA H 0.3070 0.5744 0.9424 0.038 Uiso 1 1 calc R . .
C5C C 0.1921(4) 0.5538(3) 0.96616(18) 0.0442(13) Uani 1 1 d . . .
H5CA H 0.2178 0.5623 0.9983 0.053 Uiso 1 1 calc R . .
C5D C 0.1017(4) 0.5343(2) 0.9525(2) 0.0454(13) Uani 1 1 d . . .
H5DA H 0.0660 0.5286 0.9755 0.054 Uiso 1 1 calc R . .
C5E C 0.0631(3) 0.5230(2) 0.9056(2) 0.0395(12) Uani 1 1 d . . .
H5EA H 0.0003 0.5107 0.8963 0.047 Uiso 1 1 calc R . .
C5F C 0.1156(3) 0.52948(19) 0.87204(17) 0.0291(9) Uani 1 1 d . . .
H5FA H 0.0891 0.5213 0.8399 0.035 Uiso 1 1 calc R . .
C6 C 0.3250(3) 0.59944(17) 0.85353(13) 0.0209(8) Uani 1 1 d . . .
C7 C 0.3130(3) 0.65430(17) 0.86698(14) 0.0222(8) Uani 1 1 d . . .
C7A C 0.2234(3) 0.67743(18) 0.87346(15) 0.0254(9) Uani 1 1 d . . .
C7B C 0.2164(3) 0.7043(2) 0.91462(18) 0.0383(12) Uani 1 1 d . . .
H7BA H 0.2697 0.7070 0.9400 0.046 Uiso 1 1 calc R . .
C7C C 0.1324(4) 0.7272(2) 0.9192(2) 0.0455(13) Uani 1 1 d . . .
H7CA H 0.1283 0.7463 0.9470 0.055 Uiso 1 1 calc R . .
C7D C 0.0558(3) 0.7216(2) 0.8826(2) 0.0379(11) Uani 1 1 d . . .
C7E C 0.0586(3) 0.6941(2) 0.84184(18) 0.0339(10) Uani 1 1 d . . .
H7EA H 0.0040 0.6904 0.8173 0.041 Uiso 1 1 calc R . .
C7F C 0.1431(3) 0.67167(19) 0.83712(16) 0.0286(9) Uani 1 1 d . . .
H7FA H 0.1463 0.6524 0.8092 0.034 Uiso 1 1 calc R . .
C8 C 0.3936(3) 0.68273(17) 0.86570(14) 0.0225(8) Uani 1 1 d . . .
C8A C 0.4118(3) 0.74235(18) 0.86787(16) 0.0271(9) Uani 1 1 d . . .
C8B C 0.4132(3) 0.7740(2) 0.90771(18) 0.0363(11) Uani 1 1 d . . .
H8BA H 0.3976 0.7581 0.9347 0.044 Uiso 1 1 calc R . .
C8C C 0.4376(4) 0.8293(2) 0.9081(2) 0.0476(14) Uani 1 1 d . . .
H8CA H 0.4384 0.8511 0.9351 0.057 Uiso 1 1 calc R . .
C8D C 0.4602(4) 0.8515(2) 0.8690(2) 0.0485(14) Uani 1 1 d . . .
C8E C 0.4572(4) 0.8225(2) 0.8283(2) 0.0478(14) Uani 1 1 d . . .
H8EA H 0.4705 0.8393 0.8012 0.057 Uiso 1 1 calc R . .
C8F C 0.4338(3) 0.7672(2) 0.82839(18) 0.0345(10) Uani 1 1 d . . .
H8FA H 0.4328 0.7460 0.8010 0.041 Uiso 1 1 calc R . .
C9 C 0.4566(3) 0.64443(17) 0.85250(14) 0.0206(8) Uani 1 1 d . . .
C10 C 0.5527(3) 0.64919(17) 0.85305(14) 0.0212(8) Uani 1 1 d . . .
C10A C 0.6092(3) 0.68884(18) 0.88575(15) 0.0256(9) Uani 1 1 d . . .
C10B C 0.5972(3) 0.6954(2) 0.93146(16) 0.0357(11) Uani 1 1 d . . .
H10A H 0.5550 0.6724 0.9427 0.043 Uiso 1 1 calc R . .
C10C C 0.6458(4) 0.7351(3) 0.9606(2) 0.0558(17) Uani 1 1 d . . .
H10B H 0.6379 0.7392 0.9919 0.067 Uiso 1 1 calc R . .
C10D C 0.7066(4) 0.7689(3) 0.9435(3) 0.068(2) Uani 1 1 d . . .
H10C H 0.7381 0.7975 0.9628 0.082 Uiso 1 1 calc R . .
C10E C 0.7214(4) 0.7616(3) 0.8996(3) 0.0631(19) Uani 1 1 d . . .
H10D H 0.7655 0.7839 0.8890 0.076 Uiso 1 1 calc R . .
C10F C 0.6729(3) 0.7222(2) 0.8704(2) 0.0385(11) Uani 1 1 d . . .
H10E H 0.6829 0.7178 0.8395 0.046 Uiso 1 1 calc R . .
C11 C 0.5947(3) 0.61667(17) 0.82399(14) 0.0204(8) Uani 1 1 d . . .
C12 C 0.6915(3) 0.60194(17) 0.83003(14) 0.0209(8) Uani 1 1 d . . .
C12A C 0.7601(3) 0.60246(18) 0.87584(14) 0.0228(8) Uani 1 1 d . . .
C12B C 0.7354(3) 0.57813(19) 0.91441(15) 0.0276(9) Uani 1 1 d . . .
H12A H 0.6749 0.5627 0.9108 0.033 Uiso 1 1 calc R . .
C12C C 0.7971(3) 0.5760(2) 0.95778(16) 0.0352(11) Uani 1 1 d . . .
H12B H 0.7800 0.5591 0.9840 0.042 Uiso 1 1 calc R . .
C12D C 0.8837(3) 0.5988(2) 0.96198(16) 0.0340(11) Uani 1 1 d . . .
C12E C 0.9109(3) 0.6240(2) 0.92515(17) 0.0373(11) Uani 1 1 d . . .
H12C H 0.9708 0.6404 0.9295 0.045 Uiso 1 1 calc R . .
C12F C 0.8487(3) 0.6251(2) 0.88126(16) 0.0312(10) Uani 1 1 d . . .
H12D H 0.8667 0.6413 0.8550 0.037 Uiso 1 1 calc R . .
C13 C 0.7017(3) 0.57740(17) 0.78881(14) 0.0217(8) Uani 1 1 d . . .
C13A C 0.7870(3) 0.55041(18) 0.78102(14) 0.0237(8) Uani 1 1 d . . .
C13B C 0.7996(3) 0.4954(2) 0.78951(16) 0.0312(10) Uani 1 1 d . . .
H13A H 0.7539 0.4755 0.8009 0.037 Uiso 1 1 calc R . .
C13C C 0.8781(3) 0.4683(2) 0.78171(18) 0.0360(11) Uani 1 1 d . . .
H13B H 0.8872 0.4304 0.7877 0.043 Uiso 1 1 calc R . .
C13D C 0.9416(3) 0.4991(2) 0.76489(16) 0.0367(12) Uani 1 1 d . . .
C13E C 0.9326(3) 0.5540(2) 0.75590(18) 0.0379(11) Uani 1 1 d . . .
H13C H 0.9783 0.5735 0.7441 0.045 Uiso 1 1 calc R . .
C13F C 0.8540(3) 0.5800(2) 0.76467(17) 0.0332(10) Uani 1 1 d . . .
H13D H 0.8461 0.6181 0.7594 0.040 Uiso 1 1 calc R . .
C14 C 0.6107(3) 0.57475(17) 0.75766(14) 0.0208(8) Uani 1 1 d . . .
C15 C 0.5860(3) 0.55511(18) 0.71069(14) 0.0224(8) Uani 1 1 d . . .
C15A C 0.6584(3) 0.5510(2) 0.68287(14) 0.0274(9) Uani 1 1 d . . .
C15B C 0.6902(3) 0.4991(2) 0.67311(17) 0.0365(11) Uani 1 1 d . . .
H15A H 0.6644 0.4674 0.6840 0.044 Uiso 1 1 calc R . .
C15C C 0.7590(4) 0.4938(3) 0.64775(19) 0.0467(14) Uani 1 1 d . . .
H15B H 0.7821 0.4588 0.6422 0.056 Uiso 1 1 calc R . .
C15D C 0.7931(4) 0.5397(3) 0.63087(18) 0.0479(15) Uani 1 1 d . . .
H15C H 0.8395 0.5360 0.6131 0.057 Uiso 1 1 calc R . .
C15E C 0.7622(4) 0.5907(3) 0.63882(19) 0.0460(13) Uani 1 1 d . . .
H15D H 0.7862 0.6220 0.6263 0.055 Uiso 1 1 calc R . .
C15F C 0.6951(3) 0.5964(2) 0.66561(19) 0.0391(11) Uani 1 1 d . . .
H15E H 0.6745 0.6317 0.6720 0.047 Uiso 1 1 calc R . .
C16 C 0.4947(3) 0.53839(18) 0.68934(14) 0.0228(8) Uani 1 1 d . . .
C17 C 0.4494(3) 0.53617(17) 0.64007(14) 0.0217(8) Uani 1 1 d . . .
C17A C 0.4877(3) 0.55824(18) 0.60093(14) 0.0228(8) Uani 1 1 d . . .
C17B C 0.5309(3) 0.52475(19) 0.57418(15) 0.0279(9) Uani 1 1 d . . .
H17A H 0.5339 0.4866 0.5800 0.034 Uiso 1 1 calc R . .
C17C C 0.5700(3) 0.5462(2) 0.53882(16) 0.0317(10) Uani 1 1 d . . .
H17B H 0.5999 0.5233 0.5204 0.038 Uiso 1 1 calc R . .
C17D C 0.5640(3) 0.6017(2) 0.53129(16) 0.0303(10) Uani 1 1 d . . .
C17E C 0.5207(4) 0.6361(2) 0.55622(18) 0.0365(11) Uani 1 1 d . . .
H17C H 0.5172 0.6741 0.5499 0.044 Uiso 1 1 calc R . .
C17F C 0.4818(3) 0.6138(2) 0.59107(17) 0.0326(10) Uani 1 1 d . . .
H17D H 0.4505 0.6370 0.6086 0.039 Uiso 1 1 calc R . .
C18 C 0.3609(3) 0.51564(17) 0.63641(14) 0.0220(8) Uani 1 1 d . . .
C18A C 0.2876(3) 0.51135(18) 0.59193(14) 0.0245(9) Uani 1 1 d . . .
C18B C 0.3022(3) 0.4786(2) 0.55548(15) 0.0300(10) Uani 1 1 d . . .
H18A H 0.3598 0.4598 0.5588 0.036 Uiso 1 1 calc R . .
C18C C 0.2336(3) 0.4728(2) 0.51420(16) 0.0371(11) Uani 1 1 d . . .
H18B H 0.2429 0.4497 0.4894 0.045 Uiso 1 1 calc R . .
C18D C 0.1519(3) 0.5015(2) 0.51035(17) 0.0390(12) Uani 1 1 d . . .
C18E C 0.1341(3) 0.5343(2) 0.54582(18) 0.0395(12) Uani 1 1 d . . .
H18C H 0.0763 0.5529 0.5422 0.047 Uiso 1 1 calc R . .
C18F C 0.2030(3) 0.5394(2) 0.58673(16) 0.0307(10) Uani 1 1 d . . .
H18D H 0.1928 0.5621 0.6115 0.037 Uiso 1 1 calc R . .
C19 C 0.3495(3) 0.50417(17) 0.68321(14) 0.0220(8) Uani 1 1 d . . .
C20 C 0.2772(3) 0.47803(17) 0.69831(14) 0.0228(8) Uani 1 1 d . . .
C20A C 0.2004(3) 0.44935(18) 0.66496(14) 0.0247(9) Uani 1 1 d . . .
C20B C 0.2160(3) 0.40964(19) 0.63395(16) 0.0291(9) Uani 1 1 d . . .
H20A H 0.2779 0.3979 0.6347 0.035 Uiso 1 1 calc R . .
C20C C 0.1415(4) 0.3868(2) 0.60175(19) 0.0401(12) Uani 1 1 d . . .
H20B H 0.1527 0.3602 0.5800 0.048 Uiso 1 1 calc R . .
C20D C 0.0504(4) 0.4028(2) 0.6012(2) 0.0453(13) Uani 1 1 d . . .
H20C H -0.0005 0.3863 0.5797 0.054 Uiso 1 1 calc R . .
C20E C 0.0345(3) 0.4418(2) 0.6314(2) 0.0410(12) Uani 1 1 d . . .
H20D H -0.0278 0.4530 0.6305 0.049 Uiso 1 1 calc R . .
C20F C 0.1083(3) 0.4657(2) 0.66397(17) 0.0305(10) Uani 1 1 d . . .
H20E H 0.0964 0.4927 0.6852 0.037 Uiso 1 1 calc R . .
O1 O 0.5186(2) 0.50402(13) 0.84906(12) 0.0333(7) Uani 1 1 d . . .
C100 C 0.5270(3) 0.46189(18) 0.87378(16) 0.0273(9) Uani 1 1 d D . .
C101 C 0.5386(3) 0.46221(18) 0.92484(16) 0.0286(9) Uani 1 1 d D . .
C102 C 0.5479(3) 0.41601(19) 0.95296(17) 0.0326(10) Uani 1 1 d D . .
H10G H 0.5578 0.4192 0.9862 0.039 Uiso 1 1 calc R . .
C103 C 0.5425(4) 0.3651(2) 0.93171(19) 0.0404(12) Uani 1 1 d D . .
C104 C 0.5326(4) 0.3602(2) 0.88387(19) 0.0414(12) Uani 1 1 d D . .
H10F H 0.5288 0.3251 0.8697 0.050 Uiso 1 1 calc R . .
C105 C 0.5282(4) 0.4069(2) 0.85623(17) 0.0391(12) Uani 1 1 d D . .
N5 N 0.5388(2) 0.51347(15) 0.94929(13) 0.0282(8) Uani 1 1 d D . .
O2 O 0.4839(2) 0.54898(14) 0.93111(12) 0.0359(8) Uani 1 1 d D . .
O3 O 0.5927(2) 0.51847(15) 0.98842(12) 0.0366(8) Uani 1 1 d D . .
N6 N 0.5485(4) 0.31633(18) 0.96106(19) 0.0486(12) Uani 1 1 d D . .
O4 O 0.5686(4) 0.32243(18) 1.00454(16) 0.0613(12) Uani 1 1 d D . .
O5 O 0.5350(4) 0.27205(19) 0.9412(2) 0.0718(14) Uani 1 1 d D . .
N7 N 0.5238(4) 0.3979(2) 0.80616(16) 0.0548(14) Uani 1 1 d D . .
O6 O 0.5356(3) 0.35269(19) 0.79281(17) 0.0628(12) Uani 1 1 d D . .
O7 O 0.5046(7) 0.4341(2) 0.77911(16) 0.139(4) Uani 1 1 d D . .
O8 O 0.3572(2) 0.62734(14) 0.73786(11) 0.0352(8) Uani 1 1 d . . .
C106 C 0.3297(6) 0.6610(4) 0.7023(3) 0.020(2) Uani 0.50 1 d PD A 1
C107 C 0.2290(5) 0.6630(3) 0.6804(3) 0.0220(16) Uani 0.50 1 d PD A 1
C108 C 0.1922(5) 0.6934(4) 0.6413(3) 0.0292(19) Uani 0.50 1 d PD A 1
H10I H 0.1270 0.6926 0.6278 0.035 Uiso 0.50 1 calc PR A 1
C109 C 0.2505(5) 0.7252(3) 0.6214(3) 0.0281(19) Uani 0.50 1 d PD A 1
C110 C 0.3449(5) 0.7275(3) 0.6404(3) 0.0195(15) Uani 0.50 1 d PD A 1
H11A H 0.3843 0.7491 0.6261 0.023 Uiso 0.50 1 calc PR A 1
C111 C 0.3814(5) 0.6980(3) 0.6804(2) 0.0142(13) Uani 0.50 1 d PD A 1
N8A N 0.1626(5) 0.6305(3) 0.6988(3) 0.0250(15) Uiso 0.50 1 d PD A 1
O9A O 0.1807(5) 0.6134(3) 0.7385(2) 0.0356(15) Uiso 0.50 1 d PD A 1
O10A O 0.0942(6) 0.6111(4) 0.6694(3) 0.067(2) Uiso 0.50 1 d PD A 1
N9A N 0.2125(5) 0.7591(3) 0.5807(3) 0.0348(18) Uani 0.50 1 d PD A 1
O11A O 0.1304(5) 0.7539(4) 0.5624(3) 0.058(3) Uani 0.50 1 d PD A 1
O12A O 0.2663(5) 0.7896(3) 0.5665(3) 0.0405(16) Uiso 0.50 1 d PD A 1
N10A N 0.4813(5) 0.7065(3) 0.7000(2) 0.0167(14) Uiso 0.50 1 d PD A 1
O13A O 0.5295(4) 0.7176(3) 0.6727(2) 0.0317(14) Uiso 0.50 1 d PD A 1
O14A O 0.5110(3) 0.7004(2) 0.74278(17) 0.0150(10) Uiso 0.50 1 d PD A 1
C112 C 0.3112(7) 0.6651(4) 0.7198(5) 0.035(3) Uani 0.50 1 d PD A 2
C113 C 0.2106(6) 0.6775(4) 0.7143(4) 0.045(3) Uani 0.50 1 d PD A 2
C114 C 0.1723(7) 0.7280(4) 0.7037(4) 0.047(3) Uani 0.50 1 d PD A 2
H114 H 0.1072 0.7335 0.7006 0.056 Uiso 0.50 1 calc PR A 2
C115 C 0.2286(7) 0.7709(4) 0.6977(5) 0.056(3) Uani 0.50 1 d PD A 2
C116 C 0.3224(7) 0.7632(4) 0.7008(5) 0.056(3) Uani 0.50 1 d PD A 2
H11C H 0.3603 0.7929 0.6956 0.068 Uiso 0.50 1 calc PR A 2
C117 C 0.3608(6) 0.7125(4) 0.7114(5) 0.051(3) Uani 0.50 1 d PD A 2
N8B N 0.1461(6) 0.6353(3) 0.7178(4) 0.044(2) Uiso 0.50 1 d PD A 2
O9B O 0.1693(6) 0.5886(3) 0.7138(3) 0.056(2) Uiso 0.50 1 d PD A 2
O10B O 0.0683(6) 0.6476(4) 0.7222(3) 0.065(2) Uiso 0.50 1 d PD A 2
N9B N 0.1905(7) 0.8252(4) 0.6874(5) 0.067(3) Uani 0.50 1 d PD A 2
O11B O 0.1044(7) 0.8307(4) 0.6818(5) 0.085(4) Uani 0.50 1 d PD A 2
O12B O 0.2383(8) 0.8626(3) 0.6763(8) 0.147(8) Uani 0.50 1 d PD A 2
N10B N 0.4594(7) 0.7055(5) 0.7122(4) 0.055(3) Uiso 0.50 1 d PD A 2
O13B O 0.4851(9) 0.6644(5) 0.6969(4) 0.090(3) Uiso 0.50 1 d PD A 2
O14B O 0.5133(10) 0.7290(7) 0.7418(5) 0.117(5) Uiso 0.50 1 d PD A 2
C118 C 0.7253(9) 0.3781(5) 0.5012(4) 0.122(4) Uiso 1 1 d D . .
Cl1A Cl 0.69987(19) 0.31019(11) 0.49198(10) 0.0520(6) Uani 0.60 1 d PD B 1
Cl2A Cl 0.7882(3) 0.38277(19) 0.56207(15) 0.0855(10) Uani 0.60 1 d PD B 1
Cl2B Cl 0.7233(7) 0.4135(3) 0.5517(2) 0.106(2) Uani 0.40 1 d PD B 2
Cl1B Cl 0.7275(14) 0.3151(7) 0.4731(7) 0.131(6) Uiso 0.20 1 d PD B 2
Cl1C Cl 0.8263(13) 0.3441(8) 0.5004(7) 0.150(6) Uiso 0.20 1 d PD B 3
C119 C -0.2373(7) 0.7505(3) 0.6562(3) 0.082(3) Uani 1 1 d D . .
H11F H -0.2340 0.7906 0.6606 0.099 Uiso 1 1 calc R . .
H11G H -0.2752 0.7355 0.6773 0.099 Uiso 1 1 calc R . .
Cl3 Cl -0.29240(17) 0.73590(9) 0.59763(8) 0.0842(6) Uani 1 1 d D . .
Cl4 Cl -0.1259(2) 0.72361(11) 0.67193(10) 0.1045(8) Uani 1 1 d D . .
C120 C 0.1288(7) 0.8810(5) 0.5844(4) 0.147(6) Uani 1 1 d D . .
Cl5 Cl 0.18400(16) 0.94825(9) 0.59075(6) 0.0788(6) Uani 1 1 d D C .
Cl6A Cl 0.1441(3) 0.85052(15) 0.64455(11) 0.0703(11) Uani 0.50 1 d PD C 1
Cl6B Cl 0.2275(4) 0.8289(3) 0.5700(2) 0.122(2) Uani 0.50 1 d PD C 2
C121 C -0.2039(7) 0.3127(4) 0.6893(4) 0.043(2) Uiso 0.50 1 d PD D 1
Cl7A Cl -0.1142(2) 0.35582(13) 0.68430(17) 0.0648(11) Uani 0.50 1 d PD D 1
Cl8A Cl -0.1839(4) 0.28002(19) 0.74595(13) 0.0943(15) Uani 0.50 1 d PD D 1
C122 C -0.1535(16) 0.3680(9) 0.6900(7) 0.047(5) Uiso 0.30 1 d PD E 2
Cl7B Cl -0.2378(5) 0.3575(3) 0.7105(3) 0.0847(19) Uiso 0.30 1 d PD E 2
Cl8B Cl -0.1050(7) 0.3481(4) 0.6478(4) 0.101(3) Uiso 0.30 1 d PD E 2
C123 C 0.0760(9) 0.2881(5) 0.4590(4) 0.050(3) Uiso 0.50 1 d PD . .
Cl9 Cl 0.0502(2) 0.27759(18) 0.51337(13) 0.0729(11) Uani 0.50 1 d PD . .
Cl10 Cl 0.0658(3) 0.35708(15) 0.4431(2) 0.0949(16) Uani 0.50 1 d PD . .
Cl11 Cl 0.0670 0.3496 0.4822 0.103(4) Uiso 0.20 1 d P . .
Cl12 Cl 0.0599 0.2863 0.3881 0.170(8) Uiso 0.20 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'
F F 0.0171 0.0103 '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
C1 N1 C4 109.8(3) . . ?
C9 N2 C6 109.5(3) . . ?
C14 N3 C11 109.8(3) . . ?
C16 N4 C19 110.7(3) . . ?
N1 C1 C20 124.4(4) . . ?
N1 C1 C2 107.9(3) . . ?
C20 C1 C2 127.7(4) . . ?
C3 C2 C1 107.3(4) . . ?
C3 C2 C2A 127.6(4) . . ?
C1 C2 C2A 124.1(4) . . ?
C2F C2A C2B 118.3(4) . . ?
C2F C2A C2 122.5(4) . . ?
C2B C2A C2 119.2(4) . . ?
C2C C2B C2A 122.0(4) . . ?
C2D C2C C2B 117.5(5) . . ?
C2E C2D C2C 123.1(5) . . ?
C2E C2D F1 118.6(4) . . ?
C2C C2D F1 118.3(4) . . ?
C2D C2E C2F 118.8(4) . . ?
C2E C2F C2A 120.2(4) . . ?
C2 C3 C4 107.7(4) . . ?
C2 C3 C3A 125.4(4) . . ?
C4 C3 C3A 126.4(4) . . ?
C3B C3A C3F 118.8(4) . . ?
C3B C3A C3 119.9(4) . . ?
C3F C3A C3 121.3(4) . . ?
C3A C3B C3C 121.2(4) . . ?
C3D C3C C3B 117.6(5) . . ?
F2 C3D C3E 118.9(5) . . ?
F2 C3D C3C 118.0(5) . . ?
C3E C3D C3C 123.0(4) . . ?
C3D C3E C3F 118.3(4) . . ?
C3A C3F C3E 121.0(4) . . ?
N1 C4 C5 122.1(4) . . ?
N1 C4 C3 106.8(3) . . ?
C5 C4 C3 130.7(4) . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 C5A 120.8(4) . . ?
C6 C5 C5A 118.4(4) . . ?
C5B C5A C5F 119.0(4) . . ?
C5B C5A C5 119.5(4) . . ?
C5F C5A C5 121.5(4) . . ?
C5C C5B C5A 120.5(5) . . ?
C5B C5C C5D 120.0(5) . . ?
C5C C5D C5E 120.3(5) . . ?
C5D C5E C5F 120.2(5) . . ?
C5E C5F C5A 120.0(5) . . ?
N2 C6 C5 120.9(4) . . ?
N2 C6 C7 107.5(3) . . ?
C5 C6 C7 131.6(4) . . ?
C8 C7 C6 108.0(3) . . ?
C8 C7 C7A 127.0(4) . . ?
C6 C7 C7A 124.4(4) . . ?
C7B C7A C7F 118.8(4) . . ?
C7B C7A C7 122.1(4) . . ?
C7F C7A C7 119.0(4) . . ?
C7C C7B C7A 121.0(5) . . ?
C7D C7C C7B 118.5(5) . . ?
F3 C7D C7C 119.0(5) . . ?
F3 C7D C7E 118.4(5) . . ?
C7C C7D C7E 122.6(4) . . ?
C7D C7E C7F 118.8(4) . . ?
C7E C7F C7A 120.2(4) . . ?
C7 C8 C9 106.8(4) . . ?
C7 C8 C8A 130.0(4) . . ?
C9 C8 C8A 122.3(4) . . ?
C8B C8A C8F 118.6(4) . . ?
C8B C8A C8 123.6(4) . . ?
C8F C8A C8 117.8(4) . . ?
C8A C8B C8C 120.1(5) . . ?
C8D C8C C8B 119.2(5) . . ?
F4 C8D C8C 119.0(5) . . ?
F4 C8D C8E 118.0(6) . . ?
C8C C8D C8E 123.0(5) . . ?
C8D C8E C8F 117.4(6) . . ?
C8E C8F C8A 121.7(5) . . ?
N2 C9 C10 121.3(4) . . ?
N2 C9 C8 107.9(3) . . ?
C10 C9 C8 130.5(4) . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 C10A 120.2(4) . . ?
C9 C10 C10A 118.4(4) . . ?
C10B C10A C10F 118.7(4) . . ?
C10B C10A C10 121.2(4) . . ?
C10F C10A C10 120.0(4) . . ?
C10C C10B C10A 120.7(5) . . ?
C10B C10C C10D 119.0(6) . . ?
C10E C10D C10C 120.9(6) . . ?
C10D C10E C10F 120.2(6) . . ?
C10E C10F C10A 120.4(6) . . ?
N3 C11 C10 123.7(4) . . ?
N3 C11 C12 107.3(3) . . ?
C10 C11 C12 128.8(4) . . ?
C13 C12 C11 107.6(3) . . ?
C13 C12 C12A 127.0(4) . . ?
C11 C12 C12A 124.1(4) . . ?
C12F C12A C12B 119.3(4) . . ?
C12F C12A C12 122.4(4) . . ?
C12B C12A C12 118.3(4) . . ?
C12C C12B C12A 121.2(4) . . ?
C12D C12C C12B 118.1(4) . . ?
F5 C12D C12C 119.2(4) . . ?
F5 C12D C12E 117.9(4) . . ?
C12C C12D C12E 122.9(4) . . ?
C12D C12E C12F 118.5(4) . . ?
C12A C12F C12E 120.0(4) . . ?
C12 C13 C14 107.4(3) . . ?
C12 C13 C13A 126.2(3) . . ?
C14 C13 C13A 125.6(4) . . ?
C13B C13A C13F 119.7(4) . . ?
C13B C13A C13 119.6(4) . . ?
C13F C13A C13 120.7(4) . . ?
C13A C13B C13C 121.3(4) . . ?
C13D C13C C13B 116.9(5) . . ?
C13E C13D F6 117.6(5) . . ?
C13E C13D C13C 124.2(4) . . ?
F6 C13D C13C 118.1(5) . . ?
C13D C13E C13F 117.5(5) . . ?
C13A C13F C13E 120.4(5) . . ?
N3 C14 C15 123.9(3) . . ?
N3 C14 C13 107.6(3) . . ?
C15 C14 C13 128.5(4) . . ?
C16 C15 C14 122.3(4) . . ?
C16 C15 C15A 118.1(4) . . ?
C14 C15 C15A 119.5(3) . . ?
C15F C15A C15B 118.7(4) . . ?
C15F C15A C15 122.2(4) . . ?
C15B C15A C15 119.1(4) . . ?
C15C C15B C15A 120.5(5) . . ?
C15D C15C C15B 119.2(5) . . ?
C15C C15D C15E 121.9(5) . . ?
C15D C15E C15F 119.2(5) . . ?
C15A C15F C15E 120.6(5) . . ?
N4 C16 C15 124.0(4) . . ?
N4 C16 C17 106.9(3) . . ?
C15 C16 C17 129.1(4) . . ?
C18 C17 C16 107.8(3) . . ?
C18 C17 C17A 126.2(4) . . ?
C16 C17 C17A 125.6(4) . . ?
C17B C17A C17F 118.7(4) . . ?
C17B C17A C17 121.3(4) . . ?
C17F C17A C17 119.9(4) . . ?
C17A C17B C17C 120.9(4) . . ?
C17D C17C C17B 118.0(4) . . ?
C17E C17D F7 118.9(4) . . ?
C17E C17D C17C 123.1(4) . . ?
F7 C17D C17C 118.0(4) . . ?
C17D C17E C17F 118.0(5) . . ?
C17E C17F C17A 121.3(4) . . ?
C17 C18 C19 108.0(3) . . ?
C17 C18 C18A 125.3(4) . . ?
C19 C18 C18A 126.4(4) . . ?
C18B C18A C18F 119.4(4) . . ?
C18B C18A C18 120.0(4) . . ?
C18F C18A C18 120.7(4) . . ?
C18A C18B C18C 120.9(4) . . ?
C18D C18C C18B 117.9(5) . . ?
F8 C18D C18C 118.5(5) . . ?
F8 C18D C18E 118.2(5) . . ?
C18C C18D C18E 123.2(4) . . ?
C18D C18E C18F 118.1(5) . . ?
C18E C18F C18A 120.6(4) . . ?
N4 C19 C20 122.8(4) . . ?
N4 C19 C18 106.5(3) . . ?
C20 C19 C18 130.5(4) . . ?
C19 C20 C1 122.6(4) . . ?
C19 C20 C20A 122.1(4) . . ?
C1 C20 C20A 115.3(4) . . ?
C20B C20A C20F 119.3(4) . . ?
C20B C20A C20 123.0(4) . . ?
C20F C20A C20 117.6(4) . . ?
C20A C20B C20C 120.1(4) . . ?
C20B C20C C20D 120.4(5) . . ?
C20E C20D C20C 119.8(5) . . ?
C20D C20E C20F 120.9(5) . . ?
C20E C20F C20A 119.4(4) . . ?
O1 C100 C105 125.1(4) . . ?
O1 C100 C101 123.9(4) . . ?
C105 C100 C101 111.0(4) . . ?
C102 C101 N5 115.5(4) . . ?
C102 C101 C100 124.9(4) . . ?
N5 C101 C100 119.6(4) . . ?
C101 C102 C103 118.9(5) . . ?
C104 C103 C102 120.8(5) . . ?
C104 C103 N6 120.2(5) . . ?
C102 C103 N6 119.0(5) . . ?
C103 C104 C105 119.8(5) . . ?
C104 C105 C100 124.4(5) . . ?
C104 C105 N7 116.1(4) . . ?
C100 C105 N7 119.5(4) . . ?
O2 N5 O3 123.4(4) . . ?
O2 N5 C101 118.6(4) . . ?
O3 N5 C101 118.0(4) . . ?
O5 N6 O4 124.3(5) . . ?
O5 N6 C103 117.8(5) . . ?
O4 N6 C103 117.9(5) . . ?
O7 N7 O6 120.6(5) . . ?
O7 N7 C105 120.3(5) . . ?
O6 N7 C105 119.0(5) . . ?
C112 O8 C106 28.8(6) . . ?
O8 C106 C111 130.8(7) . . ?
O8 C106 C107 117.4(7) . . ?
C111 C106 C107 111.8(7) . . ?
C108 C107 N8A 115.7(6) . . ?
C108 C107 C106 123.2(7) . . ?
N8A C107 C106 121.1(6) . . ?
C107 C108 C109 119.5(7) . . ?
C110 C109 C108 121.3(7) . . ?
C110 C109 N9A 118.3(7) . . ?
C108 C109 N9A 120.3(7) . . ?
C111 C110 C109 119.1(7) . . ?
C110 C111 C106 124.8(7) . . ?
C110 C111 N10A 114.9(6) . . ?
C106 C111 N10A 120.3(6) . . ?
O9A N8A O10A 119.5(8) . . ?
O9A N8A C107 121.7(7) . . ?
O10A N8A C107 117.2(8) . . ?
O11A N9A O12A 124.8(7) . . ?
O11A N9A C109 117.5(7) . . ?
O12A N9A C109 117.7(7) . . ?
O13A N10A O14A 124.5(7) . . ?
O13A N10A C111 117.4(6) . . ?
O14A N10A C111 118.2(6) . . ?
O8 C112 C117 116.6(8) . . ?
O8 C112 C113 131.1(9) . . ?
C117 C112 C113 110.6(8) . . ?
C114 C113 N8B 115.3(8) . . ?
C114 C113 C112 124.1(9) . . ?
N8B C113 C112 120.5(8) . . ?
C113 C114 C115 119.5(9) . . ?
C116 C115 C114 120.8(9) . . ?
C116 C115 N9B 118.4(9) . . ?
C114 C115 N9B 120.9(9) . . ?
C117 C116 C115 119.7(9) . . ?
C116 C117 C112 125.3(9) . . ?
C116 C117 N10B 118.0(9) . . ?
C112 C117 N10B 116.7(9) . . ?
O9B N8B O10B 122.5(9) . . ?
O9B N8B C113 118.3(9) . . ?
O10B N8B C113 119.1(9) . . ?
O12B N9B O11B 120.4(10) . . ?
O12B N9B C115 121.1(10) . . ?
O11B N9B C115 117.3(9) . . ?
O14B N10B O13B 117.7(13) . . ?
O14B N10B C117 117.1(13) . . ?
O13B N10B C117 119.5(11) . . ?
Cl1C C118 Cl1A 71.6(9) . . ?
Cl1C C118 Cl2B 116.4(10) . . ?
Cl1A C118 Cl2B 125.6(8) . . ?
Cl1C C118 Cl1B 57.0(10) . . ?
Cl1A C118 Cl1B 25.5(7) . . ?
Cl2B C118 Cl1B 148.7(11) . . ?
Cl1C C118 Cl2A 78.0(9) . . ?
Cl1A C118 Cl2A 105.1(7) . . ?
Cl2B C118 Cl2A 39.8(4) . . ?
Cl1B C118 Cl2A 117.1(9) . . ?
Cl4 C119 Cl3 112.4(5) . . ?
C119 Cl4 Cl12 113.2(3) . 3_566 ?
Cl5 C120 Cl6A 108.0(6) . . ?
Cl5 C120 Cl6B 105.2(6) . . ?
Cl6A C120 Cl6B 90.2(5) . . ?
Cl7A C121 Cl8A 112.5(6) . . ?
Cl7B C122 Cl8B 141.7(16) . . ?
Cl11 C123 Cl9 73.1(5) . . ?
Cl11 C123 Cl10 39.2(3) . . ?
Cl9 C123 Cl10 111.3(7) . . ?
Cl11 C123 Cl12 115.5(6) . . ?
Cl9 C123 Cl12 158.7(7) . . ?
Cl10 C123 Cl12 76.5(5) . . ?
C123 Cl9 Cl11 52.1(4) . . ?
Cl11 Cl10 C123 66.6(4) . . ?
Cl11 Cl10 Cl12 123.2(2) . . ?
C123 Cl10 Cl12 57.0(4) . . ?
Cl10 Cl11 C123 74.2(4) . . ?
Cl10 Cl11 Cl9 127.4(2) . . ?
C123 Cl11 Cl9 54.8(4) . . ?
C123 Cl12 Cl4 147.5(4) . 3_566 ?
C123 Cl12 Cl10 46.5(3) . . ?
Cl4 Cl12 Cl10 132.01(11) 3_566 . ?
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
N1 C1 1.369(5) . ?
N1 C4 1.381(5) . ?
N2 C9 1.364(5) . ?
N2 C6 1.372(5) . ?
N3 C14 1.373(5) . ?
N3 C11 1.375(5) . ?
N4 C16 1.370(5) . ?
N4 C19 1.379(5) . ?
F1 C2D 1.374(5) . ?
F2 C3D 1.357(5) . ?
F3 C7D 1.359(5) . ?
F4 C8D 1.359(6) . ?
F5 C12D 1.364(5) . ?
F6 C13D 1.372(5) . ?
F7 C17D 1.367(5) . ?
F8 C18D 1.361(5) . ?
C1 C20 1.419(6) . ?
C1 C2 1.430(6) . ?
C2 C3 1.386(6) . ?
C2 C2A 1.485(6) . ?
C2A C2F 1.389(6) . ?
C2A C2B 1.392(6) . ?
C2B C2C 1.372(7) . ?
C2C C2D 1.369(7) . ?
C2D C2E 1.361(7) . ?
C2E C2F 1.386(7) . ?
C3 C4 1.440(6) . ?
C3 C3A 1.484(6) . ?
C3A C3B 1.384(6) . ?
C3A C3F 1.388(6) . ?
C3B C3C 1.395(6) . ?
C3C C3D 1.377(7) . ?
C3D C3E 1.366(7) . ?
C3E C3F 1.388(6) . ?
C4 C5 1.405(6) . ?
C5 C6 1.413(6) . ?
C5 C5A 1.473(5) . ?
C5A C5B 1.400(6) . ?
C5A C5F 1.402(6) . ?
C5B C5C 1.383(7) . ?
C5C C5D 1.383(8) . ?
C5D C5E 1.385(8) . ?
C5E C5F 1.385(7) . ?
C6 C7 1.423(6) . ?
C7 C8 1.382(6) . ?
C7 C7A 1.485(6) . ?
C7A C7B 1.393(6) . ?
C7A C7F 1.403(6) . ?
C7B C7C 1.390(7) . ?
C7C C7D 1.371(8) . ?
C7D C7E 1.375(7) . ?
C7E C7F 1.393(6) . ?
C8 C9 1.432(6) . ?
C8 C8A 1.484(6) . ?
C8A C8B 1.393(6) . ?
C8A C8F 1.403(7) . ?
C8B C8C 1.399(8) . ?
C8C C8D 1.369(9) . ?
C8D C8E 1.374(9) . ?
C8E C8F 1.397(7) . ?
C9 C10 1.415(5) . ?
C10 C11 1.404(6) . ?
C10 C10A 1.477(6) . ?
C10A C10B 1.391(6) . ?
C10A C10F 1.393(7) . ?
C10B C10C 1.378(8) . ?
C10C C10D 1.392(11) . ?
C10D C10E 1.357(11) . ?
C10E C10F 1.375(8) . ?
C11 C12 1.440(5) . ?
C12 C13 1.381(6) . ?
C12 C12A 1.479(5) . ?
C12A C12F 1.391(6) . ?
C12A C12B 1.391(6) . ?
C12B C12C 1.379(6) . ?
C12C C12D 1.372(7) . ?
C12D C12E 1.374(7) . ?
C12E C12F 1.393(6) . ?
C13 C14 1.437(5) . ?
C13 C13A 1.482(6) . ?
C13A C13B 1.375(7) . ?
C13A C13F 1.391(6) . ?
C13B C13C 1.394(6) . ?
C13C C13D 1.374(8) . ?
C13D C13E 1.371(8) . ?
C13E C13F 1.394(6) . ?
C14 C15 1.418(6) . ?
C15 C16 1.408(6) . ?
C15 C15A 1.480(6) . ?
C15A C15F 1.380(7) . ?
C15A C15B 1.406(7) . ?
C15B C15C 1.388(7) . ?
C15C C15D 1.366(9) . ?
C15D C15E 1.369(9) . ?
C15E C15F 1.398(7) . ?
C16 C17 1.439(5) . ?
C17 C18 1.377(6) . ?
C17 C17A 1.484(6) . ?
C17A C17B 1.381(6) . ?
C17A C17F 1.391(6) . ?
C17B C17C 1.392(6) . ?
C17C C17D 1.377(7) . ?
C17D C17E 1.361(7) . ?
C17E C17F 1.385(7) . ?
C18 C19 1.439(6) . ?
C18 C18A 1.489(5) . ?
C18A C18B 1.387(6) . ?
C18A C18F 1.399(6) . ?
C18B C18C 1.390(6) . ?
C18C C18D 1.374(7) . ?
C18D C18E 1.381(8) . ?
C18E C18F 1.383(6) . ?
C19 C20 1.396(6) . ?
C20 C20A 1.488(6) . ?
C20A C20B 1.382(6) . ?
C20A C20F 1.407(6) . ?
C20B C20C 1.388(6) . ?
C20C C20D 1.392(8) . ?
C20D C20E 1.357(8) . ?
C20E C20F 1.397(7) . ?
O1 C100 1.249(5) . ?
C100 C105 1.444(6) . ?
C100 C101 1.458(6) . ?
C101 C102 1.386(6) . ?
C101 N5 1.444(6) . ?
C102 C103 1.388(7) . ?
C103 C104 1.373(7) . ?
C103 N6 1.460(6) . ?
C104 C105 1.391(7) . ?
C105 N7 1.462(7) . ?
N5 O2 1.223(5) . ?
N5 O3 1.238(5) . ?
N6 O5 1.224(6) . ?
N6 O4 1.242(6) . ?
N7 O7 1.178(7) . ?
N7 O6 1.200(6) . ?
O8 C112 1.195(10) . ?
O8 C106 1.314(10) . ?
C106 C111 1.425(10) . ?
C106 C107 1.474(10) . ?
C107 C108 1.367(9) . ?
C107 N8A 1.453(9) . ?
C108 C109 1.382(10) . ?
C109 C110 1.373(10) . ?
C109 N9A 1.451(9) . ?
C110 C111 1.371(9) . ?
C111 N10A 1.466(8) . ?
N8A O9A 1.203(9) . ?
N8A O10A 1.257(10) . ?
N9A O11A 1.211(9) . ?
N9A O12A 1.227(9) . ?
N10A O13A 1.211(9) . ?
N10A O14A 1.232(7) . ?
C112 C117 1.423(12) . ?
C112 C113 1.484(12) . ?
C113 C114 1.365(11) . ?
C113 N8B 1.423(11) . ?
C114 C115 1.374(12) . ?
C115 C116 1.374(12) . ?
C115 N9B 1.449(11) . ?
C116 C117 1.371(12) . ?
C117 N10B 1.455(12) . ?
N8B O9B 1.208(10) . ?
N8B O10B 1.217(10) . ?
N9B O12B 1.240(12) . ?
N9B O11B 1.247(12) . ?
N10B O14B 1.181(12) . ?
N10B O13B 1.195(12) . ?
C118 Cl1C 1.708(19) . ?
C118 Cl1A 1.712(12) . ?
C118 Cl2B 1.713(12) . ?
C118 Cl1B 1.752(18) . ?
C118 Cl2A 1.807(12) . ?
C119 Cl4 1.729(10) . ?
C119 Cl3 1.751(9) . ?
Cl4 Cl12 2.197(3) 3_566 ?
C120 Cl5 1.829(11) . ?
C120 Cl6A 1.869(10) . ?
C120 Cl6B 2.048(16) . ?
C121 Cl7A 1.723(11) . ?
C121 Cl8A 1.797(11) . ?
C122 Cl7B 1.515(18) . ?
C122 Cl8B 1.631(18) . ?
C123 Cl11 1.670(12) . ?
C123 Cl9 1.729(12) . ?
C123 Cl10 1.751(12) . ?
C123 Cl12 2.025(12) . ?
Cl9 Cl11 2.025(5) . ?
Cl10 Cl11 1.151(5) . ?
Cl10 Cl12 2.348(5) . ?
Cl12 Cl4 2.197(3) 3_566 ?
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
N1 H1A O8 0.88 2.19 3.042(5) 163.7 .
N1 H1A N2 0.88 2.47 2.910(5) 111.4 .
N2 H2A O1 0.88 2.00 2.740(5) 141.6 .
N3 H3A O8 0.88 2.06 2.902(5) 159.6 .
N3 H3A N4 0.88 2.53 2.964(5) 111.5 .
N4 H4A O7 0.88 2.39 2.878(6) 115.1 .
N4 H4A N1 0.88 2.53 3.003(5) 114.1 .
