#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302043.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_4302043
loop_
_publ_author_name
'P. Bhyrappa'
'C. Arunkumar'
'B. Varghese'
_publ_contact_author_address
'Dept. of Chem., Indian Institute of Technology Madras, Chennai 600 036, India'
_publ_contact_author_email       pbhyrappa@hotmail.com
_publ_contact_author_fax         091-44-2257-0509
_publ_contact_author_name        'P. Bhyrappa'
_publ_contact_author_phone       091-44-2257-4222
_publ_section_title
;
Influence of Mixed Substituents on the Macrocyclic Ring Distortions of Free
Base Porphyrins and Their Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3954
_journal_page_last               3965
_journal_paper_doi               10.1021/ic801618m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C72 H42 N8, 3(C2 H4 Cl2)'
_chemical_formula_sum            'C78 H54 Cl6 N8'
_chemical_formula_weight         1315.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.8000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9279(5)
_cell_length_b                   19.9174(6)
_cell_length_c                   19.7750(6)
_cell_measurement_reflns_used    7833
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.3
_cell_volume                     6643.7(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'ORTEP32 (Farrugia, 1997) & Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73793
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2004'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.381
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0048(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         11691
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1300P)²+17.4735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2242
_refine_ls_wR_factor_ref         0.2671
_reflns_number_gt                7806
_reflns_number_total             11691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801618m_si_003_2.cif
_cod_data_source_block           H2TPP(Ph)4(CN)4.3C2H4Cl2
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4302043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.6950(2) 0.93134(19) 0.2686(2) 0.0237(8) Uani 1 1 d . . .
C2 C 0.6181(2) 0.9622(2) 0.2564(2) 0.0262(9) Uani 1 1 d . . .
C3 C 0.5959(2) 0.9451(2) 0.3139(2) 0.0253(9) Uani 1 1 d . . .
C4 C 0.6585(2) 0.90252(19) 0.3596(2) 0.0230(8) Uani 1 1 d . . .
C5 C 0.6549(2) 0.86950(19) 0.4214(2) 0.0233(8) Uani 1 1 d . . .
C6 C 0.7199(2) 0.8368(2) 0.4713(2) 0.0237(8) Uani 1 1 d . . .
C7 C 0.7191(2) 0.7862(2) 0.5227(2) 0.0245(8) Uani 1 1 d . . .
C8 C 0.7971(2) 0.7729(2) 0.5643(2) 0.0240(8) Uani 1 1 d . . .
C9 C 0.8468(2) 0.8165(2) 0.53955(19) 0.0236(8) Uani 1 1 d . . .
C10 C 0.9281(2) 0.82892(19) 0.56916(19) 0.0221(8) Uani 1 1 d . . .
C11 C 0.9700(2) 0.86905(19) 0.53496(19) 0.0224(8) Uani 1 1 d . . .
C12 C 1.0475(2) 0.89741(19) 0.5711(2) 0.0225(8) Uani 1 1 d . . .
C13 C 1.0715(2) 0.92671(19) 0.51855(19) 0.0215(8) Uani 1 1 d . . .
C14 C 1.0074(2) 0.91573(19) 0.4512(2) 0.0216(8) Uani 1 1 d . . .
C15 C 1.0123(2) 0.93169(19) 0.3829(2) 0.0218(8) Uani 1 1 d . . .
C16 C 0.9487(2) 0.93111(19) 0.3187(2) 0.0223(8) Uani 1 1 d . . .
C17 C 0.9488(2) 0.9394(2) 0.2456(2) 0.0245(8) Uani 1 1 d . . .
C18 C 0.8718(2) 0.9361(2) 0.1997(2) 0.0262(9) Uani 1 1 d . . .
C19 C 0.8212(2) 0.9301(2) 0.2427(2) 0.0243(8) Uani 1 1 d . . .
C20 C 0.7391(2) 0.9381(2) 0.2216(2) 0.0251(9) Uani 1 1 d . . .
C27 C 0.6492(2) 0.7456(2) 0.5219(2) 0.0275(9) Uani 1 1 d . . .
C28 C 0.6269(3) 0.6916(2) 0.4753(3) 0.0391(11) Uani 1 1 d . . .
H28 H 0.6560 0.6810 0.4458 0.047 Uiso 1 1 calc R . .
C29 C 0.5613(3) 0.6531(3) 0.4724(3) 0.0545(14) Uani 1 1 d . . .
H29 H 0.5465 0.6170 0.4407 0.065 Uiso 1 1 calc R . .
C30 C 0.5185(3) 0.6681(3) 0.5158(3) 0.0620(16) Uani 1 1 d . . .
H30 H 0.4745 0.6423 0.5137 0.074 Uiso 1 1 calc R . .
C31 C 0.5400(3) 0.7209(3) 0.5622(3) 0.0557(15) Uani 1 1 d . . .
H31 H 0.5104 0.7311 0.5914 0.067 Uiso 1 1 calc R . .
C32 C 0.6054(3) 0.7594(3) 0.5663(2) 0.0386(11) Uani 1 1 d . . .
H32 H 0.6202 0.7947 0.5989 0.046 Uiso 1 1 calc R . .
C33 C 0.8207(2) 0.7196(2) 0.6194(2) 0.0286(9) Uani 1 1 d . . .
C34 C 0.7938(3) 0.7218(3) 0.6780(2) 0.0420(12) Uani 1 1 d . . .
H34 H 0.7637 0.7581 0.6834 0.050 Uiso 1 1 calc R . .
C35 C 0.8115(3) 0.6712(3) 0.7274(3) 0.0566(16) Uani 1 1 d . . .
H35 H 0.7933 0.6733 0.7661 0.068 Uiso 1 1 calc R . .
C36 C 0.8555(3) 0.6175(3) 0.7205(3) 0.0588(16) Uani 1 1 d . . .
H36 H 0.8665 0.5829 0.7541 0.071 Uiso 1 1 calc R . .
C37 C 0.8834(3) 0.6145(3) 0.6643(3) 0.0558(15) Uani 1 1 d . . .
H37 H 0.9139 0.5780 0.6600 0.067 Uiso 1 1 calc R . .
C38 C 0.8664(3) 0.6658(2) 0.6134(2) 0.0400(11) Uani 1 1 d . . .
H38 H 0.8858 0.6637 0.5755 0.048 Uiso 1 1 calc R . .
C39 C 0.9763(2) 0.80043(19) 0.6401(2) 0.0242(8) Uani 1 1 d . . .
C40 C 0.9592(2) 0.8165(2) 0.7021(2) 0.0290(9) Uani 1 1 d . . .
H40 H 0.9141 0.8413 0.6986 0.035 Uiso 1 1 calc R . .
C41 C 1.0093(3) 0.7953(2) 0.7687(2) 0.0364(11) Uani 1 1 d . . .
H41 H 0.9980 0.8061 0.8099 0.044 Uiso 1 1 calc R . .
C42 C 1.0758(3) 0.7584(2) 0.7739(2) 0.0374(11) Uani 1 1 d . . .
H42 H 1.1103 0.7458 0.8189 0.045 Uiso 1 1 calc R . .
C43 C 1.0920(3) 0.7397(2) 0.7130(2) 0.0351(10) Uani 1 1 d . . .
H43 H 1.1357 0.7129 0.7166 0.042 Uiso 1 1 calc R . .
C44 C 1.0421(2) 0.7615(2) 0.6462(2) 0.0290(9) Uani 1 1 d . . .
H44 H 1.0531 0.7498 0.6050 0.035 Uiso 1 1 calc R . .
C45 C 1.0941(2) 0.9464(2) 0.3823(2) 0.0239(8) Uani 1 1 d . . .
C46 C 1.1175(2) 1.0099(2) 0.3697(2) 0.0302(9) Uani 1 1 d . . .
H46 H 1.0812 1.0450 0.3600 0.036 Uiso 1 1 calc R . .
C47 C 1.1933(3) 1.0219(2) 0.3715(2) 0.0382(11) Uani 1 1 d . . .
H47 H 1.2085 1.0652 0.3642 0.046 Uiso 1 1 calc R . .
C48 C 1.2473(3) 0.9699(3) 0.3840(3) 0.0423(12) Uani 1 1 d . . .
H48 H 1.2984 0.9777 0.3839 0.051 Uiso 1 1 calc R . .
C49 C 1.2249(3) 0.9067(3) 0.3967(3) 0.0418(12) Uani 1 1 d . . .
H49 H 1.2612 0.8716 0.4053 0.050 Uiso 1 1 calc R . .
C50 C 1.1491(2) 0.8946(2) 0.3967(2) 0.0337(10) Uani 1 1 d . . .
H50 H 1.1349 0.8516 0.4063 0.040 Uiso 1 1 calc R . .
C51 C 1.0178(2) 0.9481(2) 0.2208(2) 0.0310(10) Uani 1 1 d . . .
C52 C 1.0619(3) 0.8938(3) 0.2141(3) 0.0506(13) Uani 1 1 d . . .
H52 H 1.0505 0.8511 0.2267 0.061 Uiso 1 1 calc R . .
C53 C 1.1246(3) 0.9039(5) 0.1878(3) 0.076(2) Uani 1 1 d . . .
H53 H 1.1545 0.8674 0.1824 0.092 Uiso 1 1 calc R . .
C54 C 1.1423(3) 0.9663(5) 0.1701(3) 0.080(2) Uani 1 1 d . . .
H54 H 1.1851 0.9726 0.1544 0.096 Uiso 1 1 calc R . .
C55 C 1.0974(3) 1.0196(4) 0.1755(3) 0.075(2) Uani 1 1 d . . .
H55 H 1.1089 1.0620 0.1620 0.090 Uiso 1 1 calc R . .
C56 C 1.0350(3) 1.0115(3) 0.2008(3) 0.0513(14) Uani 1 1 d . . .
H56 H 1.0046 1.0483 0.2044 0.062 Uiso 1 1 calc R . .
C57 C 0.8485(2) 0.9312(2) 0.1204(2) 0.0312(10) Uani 1 1 d . . .
C58 C 0.8634(3) 0.9826(3) 0.0794(3) 0.0521(14) Uani 1 1 d . . .
H58 H 0.8855 1.0227 0.1011 0.063 Uiso 1 1 calc R . .
C59 C 0.8454(4) 0.9740(4) 0.0060(3) 0.0668(18) Uani 1 1 d . . .
H59 H 0.8556 1.0087 -0.0211 0.080 Uiso 1 1 calc R . .
C60 C 0.8129(3) 0.9158(4) -0.0271(3) 0.0596(16) Uani 1 1 d . . .
H60 H 0.8013 0.9106 -0.0763 0.072 Uiso 1 1 calc R . .
C61 C 0.7976(3) 0.8654(3) 0.0128(3) 0.0579(15) Uani 1 1 d . . .
H61 H 0.7750 0.8257 -0.0096 0.069 Uiso 1 1 calc R . .
C62 C 0.8154(3) 0.8726(3) 0.0864(2) 0.0437(12) Uani 1 1 d . . .
H62 H 0.8049 0.8376 0.1130 0.052 Uiso 1 1 calc R . .
C63 C 0.6951(2) 0.9621(2) 0.1474(2) 0.0284(9) Uani 1 1 d . . .
C64 C 0.7129(3) 1.0233(3) 0.1249(3) 0.0431(12) Uani 1 1 d . . .
H64 H 0.7525 1.0499 0.1558 0.052 Uiso 1 1 calc R . .
C65 C 0.6714(3) 1.0454(3) 0.0556(3) 0.0587(15) Uani 1 1 d . . .
H65 H 0.6832 1.0871 0.0405 0.070 Uiso 1 1 calc R . .
C66 C 0.6132(3) 1.0067(3) 0.0092(3) 0.0576(16) Uani 1 1 d . . .
H66 H 0.5858 1.0218 -0.0371 0.069 Uiso 1 1 calc R . .
C67 C 0.5957(3) 0.9460(3) 0.0314(3) 0.0523(14) Uani 1 1 d . . .
H67 H 0.5562 0.9195 0.0001 0.063 Uiso 1 1 calc R . .
C68 C 0.6363(3) 0.9230(3) 0.1005(2) 0.0379(11) Uani 1 1 d . . .
H68 H 0.6240 0.8813 0.1152 0.045 Uiso 1 1 calc R . .
C69 C 0.5733(3) 1.0082(2) 0.2021(2) 0.0331(10) Uani 1 1 d . . .
C70 C 0.5285(3) 0.9725(2) 0.3260(2) 0.0304(9) Uani 1 1 d . . .
C71 C 1.0915(2) 0.9035(2) 0.6462(2) 0.0261(9) Uani 1 1 d . . .
C72 C 1.1437(2) 0.9630(2) 0.5343(2) 0.0263(9) Uani 1 1 d . . .
C73 C 0.8886(4) 0.7452(6) 0.3684(7) 0.0823(9) Uani 0.533(3) 1 d PD A 1
H73A H 0.9056 0.7496 0.3269 0.099 Uiso 0.533(3) 1 calc PR A 1
H73B H 0.8890 0.7898 0.3882 0.099 Uiso 0.533(3) 1 calc PR A 1
C74 C 0.9486(5) 0.7032(6) 0.4235(7) 0.0823(9) Uani 0.533(3) 1 d PD A 1
H74A H 0.9444 0.6576 0.4055 0.099 Uiso 0.533(3) 1 calc PR A 1
H74B H 0.9343 0.7025 0.4666 0.099 Uiso 0.533(3) 1 calc PR A 1
Cl1 Cl 0.7940(3) 0.7166(3) 0.3397(3) 0.0823(9) Uani 0.533(3) 1 d PD A 1
Cl2 Cl 1.0458(5) 0.7273(5) 0.4475(7) 0.0823(9) Uani 0.533(3) 1 d PD A 1
C73A C 0.9486(6) 0.7317(8) 0.3751(7) 0.0823(9) Uani 0.467(3) 1 d PD B 2
H73C H 0.9325 0.7763 0.3560 0.099 Uiso 0.467(3) 1 calc PR B 2
H73D H 0.9509 0.7035 0.3359 0.099 Uiso 0.467(3) 1 calc PR B 2
C74A C 0.8873(4) 0.7041(8) 0.4037(7) 0.0823(9) Uani 0.467(3) 1 d PD B 2
H74C H 0.8952 0.7271 0.4489 0.099 Uiso 0.467(3) 1 calc PR B 2
H74D H 0.9015 0.6575 0.4158 0.099 Uiso 0.467(3) 1 calc PR B 2
Cl1A Cl 0.7873(4) 0.7048(4) 0.3584(4) 0.0823(9) Uani 0.467(3) 1 d PD B 2
Cl2A Cl 1.0406(6) 0.7362(6) 0.4381(8) 0.0823(9) Uani 0.467(3) 1 d PD B 2
N1 N 0.71779(18) 0.89684(16) 0.33160(16) 0.0232(7) Uani 1 1 d . . .
N2 N 0.79729(18) 0.85078(17) 0.48136(16) 0.0242(7) Uani 1 1 d . . .
H2 H 0.8131 0.8775 0.4548 0.029 Uiso 1 1 calc R . .
N3 N 0.94589(18) 0.88424(16) 0.46334(16) 0.0227(7) Uani 1 1 d . . .
N4 N 0.87050(18) 0.92326(16) 0.31291(16) 0.0233(7) Uani 1 1 d . . .
H4 H 0.8545 0.9152 0.3485 0.028 Uiso 1 1 calc R . .
N5 N 0.5343(3) 1.0465(2) 0.1628(2) 0.0526(12) Uani 1 1 d . . .
N6 N 0.4741(2) 0.9993(2) 0.3313(2) 0.0477(11) Uani 1 1 d . . .
N7 N 1.1293(2) 0.91218(19) 0.7052(2) 0.0390(9) Uani 1 1 d . . .
N8 N 1.2020(2) 0.9922(2) 0.5529(2) 0.0386(9) Uani 1 1 d . . .
Cl3 Cl 0.2935(7) 0.0882(4) 0.2477(5) 0.0837(8) Uani 0.385(3) 1 d PD C 3
Cl4 Cl 0.3192(4) 0.2356(3) 0.1618(4) 0.0837(8) Uani 0.385(3) 1 d PD C 3
C75 C 0.3709(11) 0.1242(8) 0.2290(13) 0.0837(8) Uani 0.385(3) 1 d PDU C 3
H75A H 0.4182 0.1027 0.2611 0.100 Uiso 0.385(3) 1 calc PR C 3
H75B H 0.3657 0.1091 0.1810 0.100 Uiso 0.385(3) 1 calc PR C 3
C76 C 0.3908(8) 0.1975(7) 0.2306(8) 0.0837(8) Uani 0.385(3) 1 d PD C 3
H76A H 0.4421 0.2034 0.2252 0.100 Uiso 0.385(3) 1 calc PR C 3
H76B H 0.3927 0.2170 0.2761 0.100 Uiso 0.385(3) 1 calc PR C 3
Cl3B Cl 0.2914(7) 0.1101(5) 0.2605(6) 0.0837(8) Uani 0.409(4) 1 d PD D 4
Cl4B Cl 0.2858(4) 0.2289(3) 0.1603(4) 0.0837(8) Uani 0.409(4) 1 d PD D 4
C75B C 0.3783(9) 0.1368(10) 0.2521(9) 0.0837(8) Uani 0.409(4) 1 d PD D 4
H75C H 0.4040 0.1691 0.2894 0.100 Uiso 0.409(4) 1 calc PR D 4
H75D H 0.4139 0.0991 0.2563 0.100 Uiso 0.409(4) 1 calc PR D 4
C76B C 0.3582(10) 0.1687(8) 0.1794(11) 0.0837(8) Uani 0.409(4) 1 d PD D 4
H76C H 0.3414 0.1338 0.1432 0.100 Uiso 0.409(4) 1 calc PR D 4
H76D H 0.4059 0.1888 0.1756 0.100 Uiso 0.409(4) 1 calc PR D 4
Cl3A Cl 0.3007(12) 0.1029(10) 0.2763(9) 0.0837(8) Uani 0.206(3) 1 d PD E 5
Cl4A Cl 0.3657(6) 0.2350(4) 0.2158(6) 0.0837(8) Uani 0.206(3) 1 d PD E 5
C75A C 0.354(2) 0.0975(5) 0.220(2) 0.0837(8) Uani 0.206(3) 1 d PD E 5
H75E H 0.4021 0.0734 0.2465 0.100 Uiso 0.206(3) 1 calc PR E 5
H75F H 0.3242 0.0678 0.1814 0.100 Uiso 0.206(3) 1 calc PR E 5
C76A C 0.381(2) 0.1543(15) 0.184(2) 0.0837(8) Uani 0.206(3) 1 d PD E 5
H76E H 0.3520 0.1521 0.1324 0.100 Uiso 0.206(3) 1 calc PR E 5
H76F H 0.4366 0.1488 0.1909 0.100 Uiso 0.206(3) 1 calc PR E 5
Cl5 Cl 0.7321(2) 0.6989(3) 0.0889(3) 0.1127(8) Uani 0.664(3) 1 d PD F 6
Cl6 Cl 0.92392(18) 0.72480(19) 0.1906(2) 0.1127(8) Uani 0.664(3) 1 d PD F 6
C77 C 0.7947(5) 0.6497(6) 0.1551(7) 0.1127(8) Uani 0.664(3) 1 d PD F 6
H77A H 0.7921 0.6648 0.2009 0.135 Uiso 0.664(3) 1 calc PR F 6
H77B H 0.7748 0.6040 0.1479 0.135 Uiso 0.664(3) 1 calc PR F 6
C78 C 0.8803(6) 0.6483(4) 0.1607(9) 0.1127(8) Uani 0.664(3) 1 d PD F 6
H78A H 0.8842 0.6384 0.1140 0.135 Uiso 0.664(3) 1 calc PR F 6
H78B H 0.9078 0.6132 0.1938 0.135 Uiso 0.664(3) 1 calc PR F 6
Cl5A Cl 0.7089(5) 0.7133(6) 0.0748(6) 0.1127(8) Uani 0.336(3) 1 d PD G 7
Cl6A Cl 0.9094(4) 0.6651(4) 0.1599(5) 0.1127(8) Uani 0.336(3) 1 d PD G 7
C77A C 0.7625(12) 0.6957(12) 0.1620(7) 0.1127(8) Uani 0.336(3) 1 d PD G 7
H77C H 0.7880 0.7368 0.1847 0.135 Uiso 0.336(3) 1 calc PR G 7
H77D H 0.7258 0.6823 0.1861 0.135 Uiso 0.336(3) 1 calc PR G 7
C78A C 0.8249(10) 0.6423(12) 0.1750(17) 0.1127(8) Uani 0.336(3) 1 d PD G 7
H78C H 0.8020 0.6042 0.1446 0.135 Uiso 0.336(3) 1 calc PR G 7
H78D H 0.8390 0.6275 0.2245 0.135 Uiso 0.336(3) 1 calc PR G 7
C21 C 0.5810(2) 0.8731(2) 0.4396(2) 0.0251(9) Uani 1 1 d . . .
C26 C 0.5109(2) 0.8419(2) 0.3985(2) 0.0324(10) Uani 1 1 d . . .
H26 H 0.5087 0.8184 0.3572 0.039 Uiso 1 1 calc R . .
C22 C 0.5822(3) 0.9095(2) 0.4997(2) 0.0379(11) Uani 1 1 d . . .
H22 H 0.6286 0.9307 0.5275 0.045 Uiso 1 1 calc R . .
C23 C 0.5151(3) 0.9145(3) 0.5186(3) 0.0496(13) Uani 1 1 d . . .
H23 H 0.5161 0.9398 0.5585 0.060 Uiso 1 1 calc R . .
C25 C 0.4447(3) 0.8456(3) 0.4189(2) 0.0423(12) Uani 1 1 d . . .
H25 H 0.3984 0.8234 0.3922 0.051 Uiso 1 1 calc R . .
C24 C 0.4468(3) 0.8820(3) 0.4786(3) 0.0505(14) Uani 1 1 d . . .
H24 H 0.4019 0.8846 0.4919 0.061 Uiso 1 1 calc R . .
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'
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
N1 C1 C20 126.1(3) . . ?
N1 C1 C2 109.9(3) . . ?
C20 C1 C2 124.0(3) . . ?
C3 C2 C69 122.3(4) . . ?
C3 C2 C1 106.5(3) . . ?
C69 C2 C1 130.9(4) . . ?
C2 C3 C70 123.3(4) . . ?
C2 C3 C4 106.3(3) . . ?
C70 C3 C4 130.0(4) . . ?
N1 C4 C5 125.9(3) . . ?
N1 C4 C3 109.9(3) . . ?
C5 C4 C3 124.1(4) . . ?
C6 C5 C4 123.7(4) . . ?
C6 C5 C21 116.5(3) . . ?
C4 C5 C21 119.6(3) . . ?
N2 C6 C5 124.6(3) . . ?
N2 C6 C7 107.2(3) . . ?
C5 C6 C7 128.1(4) . . ?
C8 C7 C6 107.7(3) . . ?
C8 C7 C27 125.4(4) . . ?
C6 C7 C27 125.8(3) . . ?
C7 C8 C9 107.3(3) . . ?
C7 C8 C33 123.7(3) . . ?
C9 C8 C33 128.8(3) . . ?
N2 C9 C10 123.3(3) . . ?
N2 C9 C8 106.6(3) . . ?
C10 C9 C8 129.9(3) . . ?
C9 C10 C11 123.2(3) . . ?
C9 C10 C39 121.2(3) . . ?
C11 C10 C39 115.7(3) . . ?
N3 C11 C10 125.9(3) . . ?
N3 C11 C12 109.9(3) . . ?
C10 C11 C12 124.1(3) . . ?
C13 C12 C71 122.9(3) . . ?
C13 C12 C11 106.5(3) . . ?
C71 C12 C11 130.2(4) . . ?
C12 C13 C72 122.8(3) . . ?
C12 C13 C14 106.1(3) . . ?
C72 C13 C14 131.0(3) . . ?
N3 C14 C15 125.9(3) . . ?
N3 C14 C13 110.1(3) . . ?
C15 C14 C13 123.8(3) . . ?
C16 C15 C14 124.9(3) . . ?
C16 C15 C45 119.8(3) . . ?
C14 C15 C45 115.2(3) . . ?
N4 C16 C15 125.0(3) . . ?
N4 C16 C17 105.9(3) . . ?
C15 C16 C17 129.1(4) . . ?
C18 C17 C16 108.2(3) . . ?
C18 C17 C51 123.4(3) . . ?
C16 C17 C51 128.4(3) . . ?
C17 C18 C19 107.9(3) . . ?
C17 C18 C57 124.2(4) . . ?
C19 C18 C57 127.6(4) . . ?
N4 C19 C20 124.4(4) . . ?
N4 C19 C18 106.6(3) . . ?
C20 C19 C18 128.6(3) . . ?
C19 C20 C1 124.0(3) . . ?
C19 C20 C63 118.9(3) . . ?
C1 C20 C63 116.8(3) . . ?
C28 C27 C32 118.5(4) . . ?
C28 C27 C7 118.8(4) . . ?
C32 C27 C7 122.7(4) . . ?
C27 C28 C29 120.4(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 120.1(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.7(5) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C38 C33 C34 118.4(4) . . ?
C38 C33 C8 121.8(4) . . ?
C34 C33 C8 119.7(4) . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 119.9(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.3(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 120.0(5) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C44 C39 C40 119.1(4) . . ?
C44 C39 C10 120.0(4) . . ?
C40 C39 C10 120.6(4) . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C44 119.1(4) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C39 C44 C43 120.9(4) . . ?
C39 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C50 118.6(4) . . ?
C46 C45 C15 122.5(4) . . ?
C50 C45 C15 118.8(4) . . ?
C47 C46 C45 121.0(4) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 120.1(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.5(4) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 120.6(4) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C45 120.1(4) . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C52 C51 C56 119.8(5) . . ?
C52 C51 C17 120.7(4) . . ?
C56 C51 C17 119.4(4) . . ?
C51 C52 C53 118.9(6) . . ?
C51 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
C54 C53 C52 120.8(6) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C55 C54 C53 120.0(5) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.8(7) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 119.7(6) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C62 C57 C58 118.5(4) . . ?
C62 C57 C18 119.5(4) . . ?
C58 C57 C18 121.9(4) . . ?
C59 C58 C57 119.9(5) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C60 C59 C58 121.2(5) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C61 C60 C59 119.1(5) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C60 C61 C62 120.8(5) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C57 C62 C61 120.5(5) . . ?
C57 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C68 119.4(4) . . ?
C64 C63 C20 120.1(4) . . ?
C68 C63 C20 120.5(4) . . ?
C63 C64 C65 119.7(5) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 120.8(5) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C67 C66 C65 119.5(4) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C66 C67 C68 120.6(5) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C63 C68 C67 120.0(5) . . ?
C63 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
N5 C69 C2 174.1(5) . . ?
N6 C70 C3 173.7(5) . . ?
N7 C71 C12 175.2(4) . . ?
N8 C72 C13 174.2(4) . . ?
C74 C73 Cl1 116.5(7) . . ?
C74 C73 H73A 108.2 . . ?
Cl1 C73 H73A 108.2 . . ?
C74 C73 H73B 108.2 . . ?
Cl1 C73 H73B 108.2 . . ?
H73A C73 H73B 107.3 . . ?
C73 C74 Cl2 117.2(8) . . ?
C73 C74 H74A 108.0 . . ?
Cl2 C74 H74A 108.0 . . ?
C73 C74 H74B 108.0 . . ?
Cl2 C74 H74B 108.0 . . ?
H74A C74 H74B 107.2 . . ?
C74A C73A Cl2A 113.4(9) . . ?
C74A C73A H73C 108.9 . . ?
Cl2A C73A H73C 108.9 . . ?
C74A C73A H73D 108.9 . . ?
Cl2A C73A H73D 108.9 . . ?
H73C C73A H73D 107.7 . . ?
C73A C74A Cl1A 124.8(9) . . ?
C73A C74A H74C 106.1 . . ?
Cl1A C74A H74C 106.1 . . ?
C73A C74A H74D 106.1 . . ?
Cl1A C74A H74D 106.1 . . ?
H74C C74A H74D 106.3 . . ?
C1 N1 C4 107.3(3) . . ?
C6 N2 C9 110.9(3) . . ?
C6 N2 H2 124.5 . . ?
C9 N2 H2 124.5 . . ?
C14 N3 C11 107.1(3) . . ?
C19 N4 C16 111.1(3) . . ?
C19 N4 H4 124.4 . . ?
C16 N4 H4 124.4 . . ?
C76 C75 Cl3 127.4(13) . . ?
C76 C75 H75A 105.4 . . ?
Cl3 C75 H75A 105.4 . . ?
C76 C75 H75B 105.4 . . ?
Cl3 C75 H75B 105.4 . . ?
H75A C75 H75B 106.0 . . ?
C75 C76 Cl4 107.9(13) . . ?
C75 C76 H76A 110.1 . . ?
Cl4 C76 H76A 110.1 . . ?
C75 C76 H76B 110.1 . . ?
Cl4 C76 H76B 110.1 . . ?
H76A C76 H76B 108.4 . . ?
C76B C75B Cl3B 107.2(10) . . ?
C76B C75B H75C 110.3 . . ?
Cl3B C75B H75C 110.3 . . ?
C76B C75B H75D 110.3 . . ?
Cl3B C75B H75D 110.3 . . ?
H75C C75B H75D 108.5 . . ?
C75B C76B Cl4B 115.2(12) . . ?
C75B C76B H76C 108.5 . . ?
Cl4B C76B H76C 108.5 . . ?
C75B C76B H76D 108.5 . . ?
Cl4B C76B H76D 108.5 . . ?
H76C C76B H76D 107.5 . . ?
C76A C75A Cl3A 127.2(18) . . ?
C76A C75A H75E 105.5 . . ?
Cl3A C75A H75E 105.5 . . ?
C76A C75A H75F 105.5 . . ?
Cl3A C75A H75F 105.5 . . ?
H75E C75A H75F 106.1 . . ?
C75A C76A Cl4A 114(2) . . ?
C75A C76A H76E 108.8 . . ?
Cl4A C76A H76E 108.8 . . ?
C75A C76A H76F 108.8 . . ?
Cl4A C76A H76F 108.8 . . ?
H76E C76A H76F 107.7 . . ?
C78 C77 Cl5 117.1(9) . . ?
C78 C77 H77A 108.0 . . ?
Cl5 C77 H77A 108.0 . . ?
C78 C77 H77B 108.0 . . ?
Cl5 C77 H77B 108.0 . . ?
H77A C77 H77B 107.3 . . ?
C77 C78 Cl6 110.0(7) . . ?
C77 C78 H78A 109.7 . . ?
Cl6 C78 H78A 109.7 . . ?
C77 C78 H78B 109.7 . . ?
Cl6 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?
C78A C77A Cl5A 116.9(19) . . ?
C78A C77A H77C 108.1 . . ?
Cl5A C77A H77C 108.1 . . ?
C78A C77A H77D 108.1 . . ?
Cl5A C77A H77D 108.1 . . ?
H77C C77A H77D 107.3 . . ?
C77A C78A Cl6A 115.9(16) . . ?
C77A C78A H78C 108.3 . . ?
Cl6A C78A H78C 108.3 . . ?
C77A C78A H78D 108.3 . . ?
Cl6A C78A H78D 108.3 . . ?
H78C C78A H78D 107.4 . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 C5 118.5(4) . . ?
C26 C21 C5 122.6(3) . . ?
C25 C26 C21 120.1(4) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.358(5) . ?
C1 C20 1.416(6) . ?
C1 C2 1.452(6) . ?
C2 C3 1.369(6) . ?
C2 C69 1.433(6) . ?
C3 C70 1.418(6) . ?
C3 C4 1.452(5) . ?
C4 N1 1.360(5) . ?
C4 C5 1.408(6) . ?
C5 C6 1.407(5) . ?
C5 C21 1.487(5) . ?
C6 N2 1.362(5) . ?
C6 C7 1.434(5) . ?
C7 C8 1.386(5) . ?
C7 C27 1.488(5) . ?
C8 C9 1.443(5) . ?
C8 C33 1.476(5) . ?
C9 N2 1.374(5) . ?
C9 C10 1.397(5) . ?
C10 C11 1.416(5) . ?
C10 C39 1.489(5) . ?
C11 N3 1.367(5) . ?
C11 C12 1.445(5) . ?
C12 C13 1.382(5) . ?
C12 C71 1.431(5) . ?
C13 C72 1.422(5) . ?
C13 C14 1.451(5) . ?
C14 N3 1.359(5) . ?
C14 C15 1.419(5) . ?
C15 C16 1.389(5) . ?
C15 C45 1.499(5) . ?
C16 N4 1.377(5) . ?
C16 C17 1.455(5) . ?
C17 C18 1.373(6) . ?
C17 C51 1.486(6) . ?
C18 C19 1.443(6) . ?
C18 C57 1.483(5) . ?
C19 N4 1.377(5) . ?
C19 C20 1.397(5) . ?
C20 C63 1.489(5) . ?
C27 C28 1.384(6) . ?
C27 C32 1.389(6) . ?
C28 C29 1.388(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.380(7) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.378(6) . ?
C33 C34 1.399(6) . ?
C34 C35 1.364(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.363(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.366(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.382(6) . ?
C39 C40 1.397(6) . ?
C40 C41 1.385(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.375(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.382(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.381(6) . ?
C45 C50 1.389(6) . ?
C46 C47 1.370(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.382(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.370(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.380(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.374(7) . ?
C51 C56 1.389(7) . ?
C52 C53 1.404(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.358(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.356(11) . ?
C54 H54 0.9300 . ?
C55 C56 1.382(8) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.375(7) . ?
C57 C58 1.387(7) . ?
C58 C59 1.387(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.361(9) . ?
C59 H59 0.9300 . ?
C60 C61 1.360(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.389(7) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.373(6) . ?
C63 C68 1.384(6) . ?
C64 C65 1.391(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.370(8) . ?
C65 H65 0.9300 . ?
C66 C67 1.359(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.390(7) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 N5 1.144(6) . ?
C70 N6 1.146(6) . ?
C71 N7 1.145(5) . ?
C72 N8 1.144(5) . ?
C73 C74 1.500(2) . ?
C73 Cl1 1.694(4) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 Cl2 1.712(4) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C73A C74A 1.500(2) . ?
C73A Cl2A 1.699(4) . ?
C73A H73C 0.9700 . ?
C73A H73D 0.9700 . ?
C74A Cl1A 1.712(4) . ?
C74A H74C 0.9700 . ?
C74A H74D 0.9700 . ?
N2 H2 0.8600 . ?
N4 H4 0.8600 . ?
Cl3 C75 1.709(4) . ?
Cl4 C76 1.699(4) . ?
C75 C76 1.500(2) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
Cl3B C75B 1.707(4) . ?
Cl4B C76B 1.713(4) . ?
C75B C76B 1.500(2) . ?
C75B H75C 0.9700 . ?
C75B H75D 0.9700 . ?
C76B H76C 0.9700 . ?
C76B H76D 0.9700 . ?
Cl3A C75A 1.701(4) . ?
Cl4A C76A 1.78(4) . ?
C75A C76A 1.500(2) . ?
C75A H75E 0.9700 . ?
C75A H75F 0.9700 . ?
C76A H76E 0.9700 . ?
C76A H76F 0.9700 . ?
Cl5 C77 1.715(4) . ?
Cl6 C78 1.723(4) . ?
C77 C78 1.501(2) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
Cl5A C77A 1.702(4) . ?
Cl6A C78A 1.702(4) . ?
C77A C78A 1.501(2) . ?
C77A H77C 0.9700 . ?
C77A H77D 0.9700 . ?
C78A H78C 0.9700 . ?
C78A H78D 0.9700 . ?
C21 C22 1.386(6) . ?
C21 C26 1.390(6) . ?
C26 C25 1.381(6) . ?
C26 H26 0.9300 . ?
C22 C23 1.378(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(8) . ?
C23 H23 0.9300 . ?
C25 C24 1.374(7) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.0(4) . . . . ?
C20 C1 C2 C3 -178.9(4) . . . . ?
N1 C1 C2 C69 173.2(4) . . . . ?
C20 C1 C2 C69 -5.8(7) . . . . ?
C69 C2 C3 C70 -1.9(6) . . . . ?
C1 C2 C3 C70 171.9(4) . . . . ?
C69 C2 C3 C4 -175.3(4) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C2 C3 C4 N1 2.5(4) . . . . ?
C70 C3 C4 N1 -170.3(4) . . . . ?
C2 C3 C4 C5 -174.2(4) . . . . ?
C70 C3 C4 C5 13.0(7) . . . . ?
N1 C4 C5 C6 13.8(6) . . . . ?
C3 C4 C5 C6 -170.0(4) . . . . ?
N1 C4 C5 C21 -171.3(4) . . . . ?
C3 C4 C5 C21 4.8(6) . . . . ?
C4 C5 C6 N2 23.3(6) . . . . ?
C21 C5 C6 N2 -151.6(4) . . . . ?
C4 C5 C6 C7 -159.8(4) . . . . ?
C21 C5 C6 C7 25.2(6) . . . . ?
N2 C6 C7 C8 2.1(4) . . . . ?
C5 C6 C7 C8 -175.1(4) . . . . ?
N2 C6 C7 C27 -166.5(4) . . . . ?
C5 C6 C7 C27 16.2(7) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C27 C7 C8 C9 169.8(4) . . . . ?
C6 C7 C8 C33 -175.0(4) . . . . ?
C27 C7 C8 C33 -6.2(6) . . . . ?
C7 C8 C9 N2 -3.9(4) . . . . ?
C33 C8 C9 N2 171.9(4) . . . . ?
C7 C8 C9 C10 170.8(4) . . . . ?
C33 C8 C9 C10 -13.4(7) . . . . ?
N2 C9 C10 C11 -11.8(6) . . . . ?
C8 C9 C10 C11 174.3(4) . . . . ?
N2 C9 C10 C39 167.8(4) . . . . ?
C8 C9 C10 C39 -6.1(6) . . . . ?
C9 C10 C11 N3 -20.4(6) . . . . ?
C39 C10 C11 N3 159.9(4) . . . . ?
C9 C10 C11 C12 162.8(4) . . . . ?
C39 C10 C11 C12 -16.8(6) . . . . ?
N3 C11 C12 C13 -3.5(4) . . . . ?
C10 C11 C12 C13 173.7(4) . . . . ?
N3 C11 C12 C71 169.7(4) . . . . ?
C10 C11 C12 C71 -13.1(7) . . . . ?
C71 C12 C13 C72 2.9(6) . . . . ?
C11 C12 C13 C72 176.7(4) . . . . ?
C71 C12 C13 C14 -173.6(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 N3 3.1(4) . . . . ?
C72 C13 C14 N3 -173.0(4) . . . . ?
C12 C13 C14 C15 -172.8(4) . . . . ?
C72 C13 C14 C15 11.2(7) . . . . ?
N3 C14 C15 C16 14.9(6) . . . . ?
C13 C14 C15 C16 -170.0(4) . . . . ?
N3 C14 C15 C45 -161.8(4) . . . . ?
C13 C14 C15 C45 13.4(5) . . . . ?
C14 C15 C16 N4 8.6(6) . . . . ?
C45 C15 C16 N4 -174.9(4) . . . . ?
C14 C15 C16 C17 -172.6(4) . . . . ?
C45 C15 C16 C17 3.9(6) . . . . ?
N4 C16 C17 C18 -0.1(4) . . . . ?
C15 C16 C17 C18 -179.1(4) . . . . ?
N4 C16 C17 C51 -178.5(4) . . . . ?
C15 C16 C17 C51 2.4(7) . . . . ?
C16 C17 C18 C19 3.7(5) . . . . ?
C51 C17 C18 C19 -177.8(4) . . . . ?
C16 C17 C18 C57 -169.5(4) . . . . ?
C51 C17 C18 C57 9.0(6) . . . . ?
C17 C18 C19 N4 -5.9(4) . . . . ?
C57 C18 C19 N4 167.0(4) . . . . ?
C17 C18 C19 C20 166.4(4) . . . . ?
C57 C18 C19 C20 -20.7(7) . . . . ?
N4 C19 C20 C1 -8.7(6) . . . . ?
C18 C19 C20 C1 -179.7(4) . . . . ?
N4 C19 C20 C63 164.6(4) . . . . ?
C18 C19 C20 C63 -6.4(6) . . . . ?
N1 C1 C20 C19 -22.3(6) . . . . ?
C2 C1 C20 C19 156.4(4) . . . . ?
N1 C1 C20 C63 164.2(4) . . . . ?
C2 C1 C20 C63 -17.0(6) . . . . ?
C8 C7 C27 C28 -87.9(5) . . . . ?
C6 C7 C27 C28 78.9(5) . . . . ?
C8 C7 C27 C32 91.9(5) . . . . ?
C6 C7 C27 C32 -101.4(5) . . . . ?
C32 C27 C28 C29 1.2(6) . . . . ?
C7 C27 C28 C29 -179.1(4) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C29 C30 C31 0.0(9) . . . . ?
C29 C30 C31 C32 -0.5(9) . . . . ?
C30 C31 C32 C27 1.4(8) . . . . ?
C28 C27 C32 C31 -1.7(7) . . . . ?
C7 C27 C32 C31 178.6(4) . . . . ?
C7 C8 C33 C38 116.4(5) . . . . ?
C9 C8 C33 C38 -58.7(6) . . . . ?
C7 C8 C33 C34 -61.0(6) . . . . ?
C9 C8 C33 C34 123.8(5) . . . . ?
C38 C33 C34 C35 -1.1(7) . . . . ?
C8 C33 C34 C35 176.4(4) . . . . ?
C33 C34 C35 C36 0.0(8) . . . . ?
C34 C35 C36 C37 0.9(8) . . . . ?
C35 C36 C37 C38 -0.6(8) . . . . ?
C34 C33 C38 C37 1.4(7) . . . . ?
C8 C33 C38 C37 -176.1(4) . . . . ?
C36 C37 C38 C33 -0.5(8) . . . . ?
C9 C10 C39 C44 124.2(4) . . . . ?
C11 C10 C39 C44 -56.2(5) . . . . ?
C9 C10 C39 C40 -60.4(5) . . . . ?
C11 C10 C39 C40 119.2(4) . . . . ?
C44 C39 C40 C41 2.2(6) . . . . ?
C10 C39 C40 C41 -173.3(4) . . . . ?
C39 C40 C41 C42 -0.2(6) . . . . ?
C40 C41 C42 C43 -2.5(7) . . . . ?
C41 C42 C43 C44 3.1(7) . . . . ?
C40 C39 C44 C43 -1.5(6) . . . . ?
C10 C39 C44 C43 174.0(4) . . . . ?
C42 C43 C44 C39 -1.1(6) . . . . ?
C16 C15 C45 C46 72.6(5) . . . . ?
C14 C15 C45 C46 -110.5(4) . . . . ?
C16 C15 C45 C50 -109.0(4) . . . . ?
C14 C15 C45 C50 67.9(5) . . . . ?
C50 C45 C46 C47 -0.1(6) . . . . ?
C15 C45 C46 C47 178.3(4) . . . . ?
C45 C46 C47 C48 1.7(7) . . . . ?
C46 C47 C48 C49 -1.8(7) . . . . ?
C47 C48 C49 C50 0.2(7) . . . . ?
C48 C49 C50 C45 1.4(7) . . . . ?
C46 C45 C50 C49 -1.4(6) . . . . ?
C15 C45 C50 C49 -179.9(4) . . . . ?
C18 C17 C51 C52 -98.1(5) . . . . ?
C16 C17 C51 C52 80.1(6) . . . . ?
C18 C17 C51 C56 78.6(6) . . . . ?
C16 C17 C51 C56 -103.2(5) . . . . ?
C56 C51 C52 C53 0.9(7) . . . . ?
C17 C51 C52 C53 177.5(4) . . . . ?
C51 C52 C53 C54 0.9(8) . . . . ?
C52 C53 C54 C55 -2.2(9) . . . . ?
C53 C54 C55 C56 1.9(9) . . . . ?
C54 C55 C56 C51 -0.2(9) . . . . ?
C52 C51 C56 C55 -1.2(7) . . . . ?
C17 C51 C56 C55 -177.9(5) . . . . ?
C17 C18 C57 C62 110.9(5) . . . . ?
C19 C18 C57 C62 -60.9(6) . . . . ?
C17 C18 C57 C58 -65.1(6) . . . . ?
C19 C18 C57 C58 123.1(5) . . . . ?
C62 C57 C58 C59 -0.3(8) . . . . ?
C18 C57 C58 C59 175.7(5) . . . . ?
C57 C58 C59 C60 0.1(9) . . . . ?
C58 C59 C60 C61 0.4(10) . . . . ?
C59 C60 C61 C62 -0.6(9) . . . . ?
C58 C57 C62 C61 0.1(8) . . . . ?
C18 C57 C62 C61 -176.0(5) . . . . ?
C60 C61 C62 C57 0.4(9) . . . . ?
C19 C20 C63 C64 -59.8(6) . . . . ?
C1 C20 C63 C64 114.0(5) . . . . ?
C19 C20 C63 C68 120.0(4) . . . . ?
C1 C20 C63 C68 -66.2(5) . . . . ?
C68 C63 C64 C65 0.4(7) . . . . ?
C20 C63 C64 C65 -179.8(5) . . . . ?
C63 C64 C65 C66 -0.4(9) . . . . ?
C64 C65 C66 C67 0.2(9) . . . . ?
C65 C66 C67 C68 -0.1(9) . . . . ?
C64 C63 C68 C67 -0.2(7) . . . . ?
C20 C63 C68 C67 179.9(4) . . . . ?
C66 C67 C68 C63 0.1(8) . . . . ?
Cl1 C73 C74 Cl2 174.5(9) . . . . ?
Cl2A C73A C74A Cl1A 169.6(11) . . . . ?
C20 C1 N1 C4 -179.6(4) . . . . ?
C2 C1 N1 C4 1.5(4) . . . . ?
C5 C4 N1 C1 174.2(4) . . . . ?
C3 C4 N1 C1 -2.4(4) . . . . ?
C5 C6 N2 C9 172.6(4) . . . . ?
C7 C6 N2 C9 -4.8(4) . . . . ?
C10 C9 N2 C6 -169.7(4) . . . . ?
C8 C9 N2 C6 5.4(4) . . . . ?
C15 C14 N3 C11 170.5(4) . . . . ?
C13 C14 N3 C11 -5.2(4) . . . . ?
C10 C11 N3 C14 -171.8(4) . . . . ?
C12 C11 N3 C14 5.4(4) . . . . ?
C20 C19 N4 C16 -166.7(4) . . . . ?
C18 C19 N4 C16 6.0(4) . . . . ?
C15 C16 N4 C19 175.3(4) . . . . ?
C17 C16 N4 C19 -3.8(4) . . . . ?
Cl3 C75 C76 Cl4 -69(2) . . . . ?
Cl3B C75B C76B Cl4B 51.8(19) . . . . ?
Cl3A C75A C76A Cl4A 10(6) . . . . ?
Cl5 C77 C78 Cl6 69.4(14) . . . . ?
Cl5A C77A C78A Cl6A 76(3) . . . . ?
C6 C5 C21 C22 64.3(5) . . . . ?
C4 C5 C21 C22 -110.9(4) . . . . ?
C6 C5 C21 C26 -116.1(4) . . . . ?
C4 C5 C21 C26 68.7(5) . . . . ?
C22 C21 C26 C25 -1.9(7) . . . . ?
C5 C21 C26 C25 178.5(4) . . . . ?
C26 C21 C22 C23 0.2(7) . . . . ?
C5 C21 C22 C23 179.8(4) . . . . ?
C21 C22 C23 C24 1.4(8) . . . . ?
C21 C26 C25 C24 2.1(7) . . . . ?
C26 C25 C24 C23 -0.5(8) . . . . ?
C22 C23 C24 C25 -1.2(8) . . . . ?
