#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/13/4021377.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_4021377
loop_
_publ_author_name
'Ken-Tsung Wong'
'Sung-Yu Ku'
'Yi-Ming Cheng'
'Xiauo-Yun Lin'
'Ying-Yueh Hung'
'Shih-Chieh Pu'
'Pi-Tai Chou'
'Gene-Hsiang Lee'
'Shie-Ming Peng'
_publ_section_title
;
 Synthesis, Structures, and Photoinduced Electron Transfer
 Reaction in the 9,9'-Spirobifluorene-Bridged Bipolar Systems
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              456
_journal_page_last               465
_journal_paper_doi               10.1021/jo0512047
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C78.5 H70 Cl5 N6 O2'
_chemical_formula_weight         1306.66
_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                 105.051(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7668(1)
_cell_length_b                   27.0773(3)
_cell_length_c                   20.0217(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     7207.41(12)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34615
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.419
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0070(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         12673
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0943
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1818P)²+9.8398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2759
_refine_ls_wR_factor_ref         0.3001
_reflns_number_gt                9439
_reflns_number_total             12673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0512047si20051025_055219.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C78.50 H70 Cl5 N6 O2'
_cod_database_code               4021377
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
O1 O -0.0502(2) 0.30992(9) 0.57946(14) 0.0346(6) Uani 1 1 d . . .
O2 O -0.01650(19) -0.08057(9) 0.35086(14) 0.0337(6) Uani 1 1 d . . .
N1 N 0.0903(2) 0.31630(12) 0.54646(18) 0.0382(8) Uani 1 1 d . . .
N2 N 0.0716(3) 0.36148(12) 0.57485(19) 0.0413(8) Uani 1 1 d . . .
N3 N 0.1436(2) -0.05921(12) 0.37362(19) 0.0398(8) Uani 1 1 d . . .
N4 N 0.1327(2) -0.10637(12) 0.3438(2) 0.0417(8) Uani 1 1 d . . .
N5 N 0.0972(2) 0.18656(12) 0.21468(17) 0.0373(8) Uani 1 1 d . . .
N6 N 0.3694(2) 0.10486(12) 0.69859(16) 0.0374(8) Uani 1 1 d . . .
C1 C 0.1360(3) 0.12979(12) 0.46067(18) 0.0267(8) Uani 1 1 d . . .
C2 C 0.0635(3) 0.16365(13) 0.48512(18) 0.0265(7) Uani 1 1 d . . .
C3 C 0.0787(3) 0.21187(13) 0.50747(18) 0.0288(8) Uani 1 1 d . . .
H3A H 0.1399 0.2284 0.5083 0.035 Uiso 1 1 calc R . .
C4 C 0.0020(3) 0.23610(13) 0.52902(19) 0.0305(8) Uani 1 1 d . . .
C5 C -0.0865(3) 0.21141(14) 0.5292(2) 0.0338(8) Uani 1 1 d . . .
H5A H -0.1368 0.2279 0.5454 0.041 Uiso 1 1 calc R . .
C6 C -0.1024(3) 0.16293(13) 0.5059(2) 0.0328(8) Uani 1 1 d . . .
H6A H -0.1635 0.1464 0.5053 0.039 Uiso 1 1 calc R . .
C7 C -0.0273(3) 0.13922(13) 0.48348(18) 0.0288(8) Uani 1 1 d . . .
C8 C -0.0220(3) 0.08919(13) 0.45645(18) 0.0280(8) Uani 1 1 d . . .
C9 C -0.0931(3) 0.05190(14) 0.4412(2) 0.0328(8) Uani 1 1 d . . .
H9A H -0.1575 0.0564 0.4493 0.039 Uiso 1 1 calc R . .
C10 C -0.0687(3) 0.00767(14) 0.4136(2) 0.0343(8) Uani 1 1 d . . .
H10A H -0.1171 -0.0181 0.4023 0.041 Uiso 1 1 calc R . .
C11 C 0.0261(3) 0.00116(13) 0.40271(19) 0.0297(8) Uani 1 1 d . . .
C12 C 0.0981(3) 0.03899(13) 0.41805(18) 0.0297(8) Uani 1 1 d . . .
H12A H 0.1627 0.0345 0.4103 0.036 Uiso 1 1 calc R . .
C13 C 0.0734(3) 0.08263(13) 0.44451(18) 0.0269(8) Uani 1 1 d . . .
C14 C 0.1693(3) 0.14953(12) 0.39863(19) 0.0269(7) Uani 1 1 d . . .
C15 C 0.1099(3) 0.15998(13) 0.33350(19) 0.0302(8) Uani 1 1 d . . .
H15A H 0.0390 0.1559 0.3231 0.036 Uiso 1 1 calc R . .
C16 C 0.1557(3) 0.17681(13) 0.28267(19) 0.0319(8) Uani 1 1 d . . .
C17 C 0.2602(3) 0.18280(14) 0.2995(2) 0.0354(9) Uani 1 1 d . . .
H17A H 0.2914 0.1937 0.2651 0.042 Uiso 1 1 calc R . .
C18 C 0.3192(3) 0.17306(15) 0.3658(2) 0.0353(9) Uani 1 1 d . . .
H18A H 0.3899 0.1780 0.3768 0.042 Uiso 1 1 calc R . .
C19 C 0.2739(3) 0.15599(13) 0.41588(19) 0.0307(8) Uani 1 1 d . . .
C20 C 0.3153(3) 0.14282(13) 0.48817(19) 0.0298(8) Uani 1 1 d . . .
C21 C 0.4125(3) 0.14636(14) 0.5320(2) 0.0353(9) Uani 1 1 d . . .
H21A H 0.4663 0.1581 0.5147 0.042 Uiso 1 1 calc R . .
C22 C 0.4294(3) 0.13269(14) 0.6007(2) 0.0358(9) Uani 1 1 d . . .
H22A H 0.4957 0.1344 0.6301 0.043 Uiso 1 1 calc R . .
C23 C 0.3514(3) 0.11659(13) 0.6272(2) 0.0329(8) Uani 1 1 d . . .
C24 C 0.2537(3) 0.11310(12) 0.58387(18) 0.0278(8) Uani 1 1 d . . .
H24A H 0.2000 0.1019 0.6017 0.033 Uiso 1 1 calc R . .
C25 C 0.2365(3) 0.12595(12) 0.51547(18) 0.0268(8) Uani 1 1 d . . .
C26 C 0.0182(3) 0.28706(13) 0.55077(19) 0.0312(8) Uani 1 1 d . . .
C27 C -0.0105(3) 0.35630(13) 0.5934(2) 0.0340(8) Uani 1 1 d . . .
C28 C -0.0615(3) 0.39149(14) 0.6277(2) 0.0348(9) Uani 1 1 d . . .
C29 C -0.1556(3) 0.38178(15) 0.6379(2) 0.0429(10) Uani 1 1 d . . .
H29A H -0.1896 0.3520 0.6208 0.051 Uiso 1 1 calc R . .
C30 C -0.2001(3) 0.41520(16) 0.6729(2) 0.0453(10) Uani 1 1 d . . .
H30A H -0.2648 0.4082 0.6792 0.054 Uiso 1 1 calc R . .
C31 C -0.1517(3) 0.45922(14) 0.6994(2) 0.0382(9) Uani 1 1 d . . .
C32 C -0.0580(3) 0.46829(14) 0.6880(2) 0.0382(9) Uani 1 1 d . . .
H32A H -0.0240 0.4981 0.7048 0.046 Uiso 1 1 calc R . .
C33 C -0.0131(3) 0.43540(14) 0.6531(2) 0.0380(9) Uani 1 1 d . . .
H33A H 0.0511 0.4426 0.6462 0.046 Uiso 1 1 calc R . .
C34 C -0.2018(3) 0.49388(15) 0.7408(2) 0.0424(10) Uani 1 1 d . . .
C35 C -0.1398(4) 0.54095(17) 0.7650(3) 0.0557(12) Uani 1 1 d . . .
H35A H -0.1278 0.5581 0.7248 0.084 Uiso 1 1 calc R . .
H35B H -0.0753 0.5320 0.7968 0.084 Uiso 1 1 calc R . .
H35C H -0.1770 0.5627 0.7888 0.084 Uiso 1 1 calc R . .
C36 C -0.2112(4) 0.46635(19) 0.8059(3) 0.0582(13) Uani 1 1 d . . .
H36A H -0.2496 0.4359 0.7924 0.087 Uiso 1 1 calc R . .
H36B H -0.2460 0.4874 0.8322 0.087 Uiso 1 1 calc R . .
H36C H -0.1439 0.4582 0.8347 0.087 Uiso 1 1 calc R . .
C37 C -0.3056(4) 0.50935(18) 0.6975(3) 0.0567(12) Uani 1 1 d . . .
H37A H -0.3479 0.4800 0.6844 0.085 Uiso 1 1 calc R . .
H37B H -0.2989 0.5263 0.6557 0.085 Uiso 1 1 calc R . .
H37C H -0.3366 0.5317 0.7245 0.085 Uiso 1 1 calc R . .
C38 C 0.0548(3) -0.04534(13) 0.37648(19) 0.0318(8) Uani 1 1 d . . .
C39 C 0.0382(3) -0.11740(14) 0.3313(2) 0.0353(9) Uani 1 1 d . . .
C40 C -0.0120(3) -0.16227(14) 0.3003(2) 0.0353(9) Uani 1 1 d . . .
C41 C 0.0448(4) -0.19990(19) 0.2825(3) 0.0702(17) Uani 1 1 d . . .
H41A H 0.1157 -0.1965 0.2916 0.084 Uiso 1 1 calc R . .
C42 C -0.0013(4) -0.24222(19) 0.2517(4) 0.0718(18) Uani 1 1 d . . .
H42A H 0.0391 -0.2675 0.2400 0.086 Uiso 1 1 calc R . .
C43 C -0.1030(3) -0.24932(15) 0.2374(2) 0.0435(10) Uani 1 1 d . A .
C44 C -0.1579(3) -0.21203(17) 0.2570(3) 0.0502(11) Uani 1 1 d . . .
H44A H -0.2286 -0.2160 0.2490 0.060 Uiso 1 1 calc R . .
C45 C -0.1135(3) -0.16903(17) 0.2878(2) 0.0465(11) Uani 1 1 d . . .
H45A H -0.1538 -0.1441 0.3005 0.056 Uiso 1 1 calc R . .
C46 C -0.1548(4) -0.29549(17) 0.1999(3) 0.0554(12) Uani 1 1 d D . .
C47 C -0.0779(7) -0.3367(3) 0.1976(6) 0.061(3) Uani 0.65 1 d P A 1
H47A H -0.0356 -0.3427 0.2445 0.092 Uiso 0.65 1 calc PR A 1
H47B H -0.0355 -0.3264 0.1677 0.092 Uiso 0.65 1 calc PR A 1
H47C H -0.1138 -0.3671 0.1794 0.092 Uiso 0.65 1 calc PR A 1
C48 C -0.2287(8) -0.2821(4) 0.1365(5) 0.079(3) Uani 0.65 1 d P A 1
H48A H -0.2729 -0.2563 0.1464 0.119 Uiso 0.65 1 calc PR A 1
H48B H -0.2689 -0.3112 0.1177 0.119 Uiso 0.65 1 calc PR A 1
H48C H -0.1943 -0.2699 0.1027 0.119 Uiso 0.65 1 calc PR A 1
C49 C -0.2183(6) -0.3189(3) 0.2478(5) 0.065(2) Uani 0.65 1 d PD A 1
H49A H -0.1739 -0.3256 0.2937 0.098 Uiso 0.65 1 calc PR A 1
H49B H -0.2491 -0.3499 0.2272 0.098 Uiso 0.65 1 calc PR A 1
H49C H -0.2711 -0.2958 0.2520 0.098 Uiso 0.65 1 calc PR A 1
C47' C -0.101(2) -0.3395(10) 0.2222(14) 0.090(8) Uiso 0.35 1 d P A 2
H47D H -0.0987 -0.3457 0.2708 0.135 Uiso 0.35 1 calc PR A 2
H47E H -0.0318 -0.3360 0.2176 0.135 Uiso 0.35 1 calc PR A 2
H47F H -0.1337 -0.3672 0.1938 0.135 Uiso 0.35 1 calc PR A 2
C48' C -0.1502(12) -0.2882(5) 0.1210(5) 0.054(3) Uani 0.35 1 d PD A 2
H48D H -0.0904 -0.2689 0.1200 0.081 Uiso 0.35 1 calc PR A 2
H48E H -0.2107 -0.2707 0.0952 0.081 Uiso 0.35 1 calc PR A 2
H48F H -0.1468 -0.3206 0.0999 0.081 Uiso 0.35 1 calc PR A 2
C49' C -0.2605(14) -0.3007(7) 0.1911(9) 0.071(5) Uani 0.35 1 d P A 2
H49D H -0.2741 -0.3059 0.2363 0.107 Uiso 0.35 1 calc PR A 2
H49E H -0.2851 -0.3292 0.1612 0.107 Uiso 0.35 1 calc PR A 2
H49F H -0.2949 -0.2708 0.1697 0.107 Uiso 0.35 1 calc PR A 2
C50 C 0.1258(3) 0.22483(15) 0.1746(2) 0.0369(9) Uani 1 1 d . . .
C51 C 0.1235(3) 0.21611(19) 0.1060(2) 0.0495(11) Uani 1 1 d . . .
H51A H 0.1048 0.1846 0.0860 0.059 Uiso 1 1 calc R . .
C52 C 0.1490(4) 0.2542(2) 0.0667(3) 0.0645(15) Uani 1 1 d . . .
H52A H 0.1458 0.2487 0.0194 0.077 Uiso 1 1 calc R . .
C53 C 0.1787(3) 0.2996(2) 0.0960(3) 0.0630(15) Uani 1 1 d . . .
H53A H 0.1967 0.3252 0.0691 0.076 Uiso 1 1 calc R . .
C54 C 0.1821(3) 0.30765(17) 0.1642(3) 0.0543(13) Uani 1 1 d . . .
H54A H 0.2034 0.3388 0.1847 0.065 Uiso 1 1 calc R . .
C55 C 0.1547(3) 0.27057(15) 0.2033(3) 0.0441(10) Uani 1 1 d . . .
H55A H 0.1558 0.2767 0.2503 0.053 Uiso 1 1 calc R . .
C56 C 0.0113(3) 0.15722(15) 0.1850(2) 0.0369(9) Uani 1 1 d . . .
C57 C 0.0130(3) 0.10665(16) 0.1958(2) 0.0461(10) Uani 1 1 d . . .
H57A H 0.0718 0.0914 0.2237 0.055 Uiso 1 1 calc R . .
C58 C -0.0709(4) 0.0783(2) 0.1661(3) 0.0640(14) Uani 1 1 d . . .
H58A H -0.0692 0.0436 0.1735 0.077 Uiso 1 1 calc R . .
C59 C -0.1564(5) 0.0999(3) 0.1260(3) 0.0743(18) Uani 1 1 d . . .
H59A H -0.2140 0.0803 0.1063 0.089 Uiso 1 1 calc R . .
C60 C -0.1586(4) 0.1498(3) 0.1145(3) 0.0669(15) Uani 1 1 d . . .
H60A H -0.2177 0.1647 0.0864 0.080 Uiso 1 1 calc R . .
C61 C -0.0750(3) 0.1790(2) 0.1436(2) 0.0496(11) Uani 1 1 d . . .
H61A H -0.0769 0.2136 0.1353 0.060 Uiso 1 1 calc R . .
C62 C 0.3313(3) 0.05935(14) 0.7172(2) 0.0346(9) Uani 1 1 d . . .
C63 C 0.3399(3) 0.01684(15) 0.6799(2) 0.0391(9) Uani 1 1 d . . .
H63A H 0.3716 0.0184 0.6431 0.047 Uiso 1 1 calc R . .
C64 C 0.3024(3) -0.02755(16) 0.6964(2) 0.0461(11) Uani 1 1 d . . .
H64A H 0.3081 -0.0563 0.6705 0.055 Uiso 1 1 calc R . .
C65 C 0.2571(4) -0.03072(17) 0.7498(2) 0.0524(12) Uani 1 1 d . . .
H65A H 0.2319 -0.0614 0.7612 0.063 Uiso 1 1 calc R . .
C66 C 0.2489(4) 0.01149(17) 0.7867(2) 0.0534(12) Uani 1 1 d . . .
H66A H 0.2184 0.0096 0.8241 0.064 Uiso 1 1 calc R . .
C67 C 0.2841(3) 0.05654(16) 0.7702(2) 0.0444(10) Uani 1 1 d . . .
H67A H 0.2758 0.0854 0.7952 0.053 Uiso 1 1 calc R . .
C68 C 0.4165(3) 0.13966(15) 0.7496(2) 0.0362(9) Uani 1 1 d . . .
C69 C 0.4697(3) 0.12448(18) 0.8153(2) 0.0469(11) Uani 1 1 d . . .
H69A H 0.4762 0.0903 0.8262 0.056 Uiso 1 1 calc R . .
C70 C 0.5132(4) 0.1593(2) 0.8648(2) 0.0590(13) Uani 1 1 d . . .
H70A H 0.5475 0.1488 0.9100 0.071 Uiso 1 1 calc R . .
C71 C 0.5073(4) 0.2095(2) 0.8490(3) 0.0583(13) Uani 1 1 d . . .
H71A H 0.5375 0.2332 0.8830 0.070 Uiso 1 1 calc R . .
C72 C 0.4575(4) 0.22414(18) 0.7838(3) 0.0501(11) Uani 1 1 d . . .
H72A H 0.4544 0.2583 0.7724 0.060 Uiso 1 1 calc R . .
C73 C 0.4113(3) 0.19007(15) 0.7340(2) 0.0418(10) Uani 1 1 d . . .
H73A H 0.3760 0.2010 0.6892 0.050 Uiso 1 1 calc R . .
C74 C 0.6240(4) 0.04993(17) 0.5294(2) 0.0510(11) Uani 1 1 d . . .
H74A H 0.5628 0.0541 0.5460 0.061 Uiso 1 1 calc R . .
H74B H 0.6830 0.0582 0.5679 0.061 Uiso 1 1 calc R . .
Cl1 Cl 0.63313(9) -0.01235(5) 0.50431(7) 0.0579(4) Uani 1 1 d . . .
Cl2 Cl 0.61874(12) 0.09055(5) 0.45979(7) 0.0685(4) Uani 1 1 d . . .
C75 C 0.2855(7) 0.3043(4) 0.4187(5) 0.131(3) Uani 1 1 d . . .
H75A H 0.2503 0.3205 0.4501 0.157 Uiso 1 1 calc R . .
H75B H 0.2428 0.2766 0.3957 0.157 Uiso 1 1 calc R . .
Cl3 Cl 0.3972(2) 0.28091(10) 0.46708(15) 0.1498(12) Uani 1 1 d . . .
Cl4 Cl 0.2970(3) 0.34646(11) 0.35613(16) 0.1534(11) Uani 1 1 d . . .
C76 C 0.5890(17) 0.3644(8) 0.3959(12) 0.138(7) Uiso 0.50 1 d P . .
H76A H 0.5672 0.3355 0.3655 0.166 Uiso 0.50 1 calc PR . .
H76B H 0.5537 0.3634 0.4331 0.166 Uiso 0.50 1 calc PR . .
Cl5 Cl 0.7198(11) 0.3621(4) 0.4321(5) 0.282(7) Uani 0.50 1 d P . .
Cl6 Cl 0.5586(6) 0.4191(2) 0.3479(4) 0.163(2) Uani 0.50 1 d P . .
C77 C 0.1879(5) 0.4438(2) 0.4548(3) 0.0782(18) Uani 1 1 d D . .
H77A H 0.2596 0.4513 0.4629 0.117 Uiso 1 1 calc R . .
H77B H 0.1557 0.4443 0.4051 0.117 Uiso 1 1 calc R . .
H77C H 0.1799 0.4110 0.4734 0.117 Uiso 1 1 calc R . .
C78 C 0.1356(6) 0.4847(4) 0.4932(5) 0.175(6) Uani 1 1 d D . .
H78A H 0.1684 0.4834 0.5434 0.210 Uiso 1 1 calc R . .
H78B H 0.1490 0.5178 0.4765 0.210 Uiso 1 1 calc R . .
C79 C 0.0271(8) 0.4795(2) 0.4834(4) 0.108(3) Uani 1 1 d . . .
H79A H 0.0144 0.4472 0.5025 0.129 Uiso 1 1 calc R . .
H79B H -0.0050 0.4787 0.4331 0.129 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'
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_3
C27 O1 C26 102.6(3) .
C39 O2 C38 102.8(3) .
C26 N1 N2 106.4(3) .
C27 N2 N1 106.9(3) .
C38 N3 N4 106.6(3) .
C39 N4 N3 106.5(3) .
C16 N5 C56 120.1(3) .
C16 N5 C50 120.4(3) .
C56 N5 C50 119.5(3) .
C68 N6 C23 120.2(3) .
C68 N6 C62 121.1(3) .
C23 N6 C62 118.4(3) .
C2 C1 C13 101.0(3) .
C2 C1 C14 114.2(3) .
C13 C1 C14 113.1(3) .
C2 C1 C25 110.8(3) .
C13 C1 C25 116.8(3) .
C14 C1 C25 101.6(3) .
C3 C2 C7 120.8(3) .
C3 C2 C1 128.1(3) .
C7 C2 C1 111.1(3) .
C2 C3 C4 118.7(3) .
C5 C4 C3 120.4(3) .
C5 C4 C26 121.7(3) .
C3 C4 C26 118.0(3) .
C4 C5 C6 121.0(3) .
C7 C6 C5 118.6(3) .
C6 C7 C2 120.5(3) .
C6 C7 C8 131.2(3) .
C2 C7 C8 108.3(3) .
C9 C8 C13 120.5(3) .
C9 C8 C7 131.0(3) .
C13 C8 C7 108.5(3) .
C8 C9 C10 119.0(3) .
C11 C10 C9 120.2(3) .
C10 C11 C12 120.8(3) .
C10 C11 C38 121.3(3) .
C12 C11 C38 117.9(3) .
C13 C12 C11 118.8(3) .
C12 C13 C8 120.6(3) .
C12 C13 C1 128.2(3) .
C8 C13 C1 111.0(3) .
C15 C14 C19 121.8(3) .
C15 C14 C1 127.7(3) .
C19 C14 C1 110.5(3) .
C14 C15 C16 119.0(3) .
C17 C16 C15 119.3(3) .
C17 C16 N5 120.2(3) .
C15 C16 N5 120.5(3) .
C18 C17 C16 121.2(4) .
C17 C18 C19 119.4(3) .
C18 C19 C14 119.2(3) .
C18 C19 C20 131.7(3) .
C14 C19 C20 109.0(3) .
C21 C20 C25 119.0(3) .
C21 C20 C19 132.1(3) .
C25 C20 C19 108.8(3) .
C22 C21 C20 119.5(4) .
C21 C22 C23 121.1(4) .
C22 C23 C24 119.9(3) .
C22 C23 N6 120.3(3) .
C24 C23 N6 119.8(3) .
C25 C24 C23 119.4(3) .
C24 C25 C20 121.1(3) .
C24 C25 C1 128.5(3) .
C20 C25 C1 110.1(3) .
N1 C26 O1 112.0(3) .
N1 C26 C4 128.8(3) .
O1 C26 C4 119.1(3) .
N2 C27 O1 112.1(3) .
N2 C27 C28 129.2(3) .
O1 C27 C28 118.7(3) .
C29 C28 C33 118.9(4) .
C29 C28 C27 121.8(3) .
C33 C28 C27 119.2(4) .
C30 C29 C28 120.3(4) .
C29 C30 C31 121.3(4) .
C32 C31 C30 117.3(4) .
C32 C31 C34 123.3(4) .
C30 C31 C34 119.3(4) .
C33 C32 C31 121.9(4) .
C32 C33 C28 120.2(4) .
C37 C34 C31 110.3(4) .
C37 C34 C36 110.1(4) .
C31 C34 C36 108.1(3) .
C37 C34 C35 108.2(4) .
C31 C34 C35 112.7(4) .
C36 C34 C35 107.3(4) .
N3 C38 O2 112.0(3) .
N3 C38 C11 127.8(3) .
O2 C38 C11 120.2(3) .
N4 C39 O2 112.2(3) .
N4 C39 C40 128.1(4) .
O2 C39 C40 119.7(3) .
C45 C40 C41 118.2(4) .
C45 C40 C39 122.7(4) .
C41 C40 C39 119.1(4) .
C42 C41 C40 120.2(4) .
C43 C42 C41 122.6(4) .
C42 C43 C44 116.4(4) .
C42 C43 C46 122.5(4) .
C44 C43 C46 121.1(4) .
C43 C44 C45 122.2(4) .
C40 C45 C44 120.4(4) .
C47' C46 C49' 113.1(14) .
C47' C46 C48 132.7(12) .
C49' C46 C48 57.0(9) .
C47' C46 C43 113.0(12) .
C49' C46 C43 118.1(8) .
C48 C46 C43 110.9(5) .
C47' C46 C47 25.0(10) .
C49' C46 C47 127.5(8) .
C48 C46 C47 119.0(7) .
C43 C46 C47 111.5(4) .
C47' C46 C49 78.5(11) .
C49' C46 C49 48.0(8) .
C48 C46 C49 104.9(7) .
C43 C46 C49 106.8(4) .
C47 C46 C49 102.6(6) .
C47' C46 C48' 105.2(12) .
C49' C46 C48' 100.9(9) .
C48 C46 C48' 46.3(7) .
C43 C46 C48' 104.4(6) .
C47 C46 C48' 81.9(7) .
C49 C46 C48' 144.1(7) .
C55 C50 C51 119.7(4) .
C55 C50 N5 120.6(4) .
C51 C50 N5 119.7(4) .
C50 C51 C52 119.3(5) .
C53 C52 C51 120.7(5) .
C54 C53 C52 119.6(4) .
C53 C54 C55 120.3(5) .
C50 C55 C54 120.5(5) .
C57 C56 C61 119.3(4) .
C57 C56 N5 120.5(4) .
C61 C56 N5 120.1(4) .
C56 C57 C58 120.1(5) .
C59 C58 C57 120.5(5) .
C60 C59 C58 119.8(5) .
C59 C60 C61 120.6(5) .
C56 C61 C60 119.6(5) .
C67 C62 C63 119.2(4) .
C67 C62 N6 121.7(4) .
C63 C62 N6 119.0(4) .
C64 C63 C62 120.1(4) .
C65 C64 C63 120.9(4) .
C64 C65 C66 118.8(4) .
C65 C66 C67 121.3(5) .
C62 C67 C66 119.7(4) .
C69 C68 C73 118.9(4) .
C69 C68 N6 121.0(4) .
C73 C68 N6 120.1(4) .
C70 C69 C68 119.9(5) .
C69 C70 C71 120.8(5) .
C72 C71 C70 119.0(4) .
C71 C72 C73 121.1(5) .
C72 C73 C68 120.2(4) .
Cl2 C74 Cl1 111.2(3) .
Cl3 C75 Cl4 114.5(6) .
Cl6 C76 Cl5 109.2(12) .
C79 C78 C77 115.8(9) .
C78 C79 C79 117.1(9) 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C27 1.369(4) .
O1 C26 1.372(4) .
O2 C39 1.367(5) .
O2 C38 1.369(4) .
N1 C26 1.290(5) .
N1 N2 1.401(4) .
N2 C27 1.286(5) .
N3 C38 1.294(5) .
N3 N4 1.401(4) .
N4 C39 1.293(5) .
N5 C16 1.415(5) .
N5 C56 1.421(5) .
N5 C50 1.426(5) .
N6 C68 1.417(5) .
N6 C23 1.421(5) .
N6 C62 1.426(5) .
C1 C2 1.526(5) .
C1 C13 1.527(5) .
C1 C14 1.528(5) .
C1 C25 1.530(5) .
C2 C3 1.378(5) .
C2 C7 1.407(5) .
C3 C4 1.403(5) .
C4 C5 1.390(5) .
C4 C26 1.447(5) .
C5 C6 1.391(5) .
C6 C7 1.387(5) .
C7 C8 1.468(5) .
C8 C9 1.384(5) .
C8 C13 1.406(5) .
C9 C10 1.395(5) .
C10 C11 1.390(5) .
C11 C12 1.402(5) .
C11 C38 1.457(5) .
C12 C13 1.373(5) .
C14 C15 1.377(5) .
C14 C19 1.402(5) .
C15 C16 1.405(5) .
C16 C17 1.400(5) .
C17 C18 1.389(6) .
C18 C19 1.390(5) .
C19 C20 1.455(5) .
C20 C21 1.399(5) .
C20 C25 1.412(5) .
C21 C22 1.384(6) .
C22 C23 1.388(6) .
C23 C24 1.401(5) .
C24 C25 1.373(5) .
C27 C28 1.457(5) .
C28 C29 1.389(6) .
C28 C33 1.392(5) .
C29 C30 1.382(6) .
C30 C31 1.401(6) .
C31 C32 1.389(6) .
C31 C34 1.531(6) .
C32 C33 1.374(6) .
C34 C37 1.524(7) .
C34 C36 1.535(6) .
C34 C35 1.540(6) .
C39 C40 1.455(5) .
C40 C45 1.367(6) .
C40 C41 1.386(6) .
C41 C42 1.375(7) .
C42 C43 1.368(7) .
C43 C44 1.378(6) .
C43 C46 1.535(6) .
C44 C45 1.384(6) .
C46 C47' 1.42(3) .
C46 C49' 1.426(18) .
C46 C48 1.451(11) .
C46 C47 1.547(10) .
C46 C49 1.589(7) .
C46 C48' 1.609(9) .
C50 C55 1.380(6) .
C50 C51 1.385(6) .
C51 C52 1.395(7) .
C52 C53 1.379(8) .
C53 C54 1.371(8) .
C54 C55 1.385(6) .
C56 C57 1.386(6) .
C56 C61 1.390(6) .
C57 C58 1.387(6) .
C58 C59 1.372(9) .
C59 C60 1.370(9) .
C60 C61 1.393(7) .
C62 C67 1.383(6) .
C62 C63 1.394(6) .
C63 C64 1.382(6) .
C64 C65 1.373(7) .
C65 C66 1.381(7) .
C66 C67 1.384(6) .
C68 C69 1.391(6) .
C68 C73 1.398(6) .
C69 C70 1.386(6) .
C70 C71 1.393(8) .
C71 C72 1.367(7) .
C72 C73 1.385(6) .
C74 Cl2 1.761(5) .
C74 Cl1 1.773(5) .
C75 Cl3 1.713(9) .
C75 Cl4 1.731(11) .
C76 Cl6 1.76(2) .
C76 Cl5 1.76(2) .
C77 C78 1.620(8) .
C78 C79 1.462(12) .
C79 C79 1.576(16) 3_566
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139089807
