#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:08:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179502 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/99/4339936.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_4339936
loop_
_publ_author_name
'Młodzianowska, Anna'
'Latos-Grazyński, Lechosław'
'Szterenberg, Ludmiła'
'Stepień, Marcin'
_publ_section_title
;
 Single-boron complexes of N-confused and N-fused porphyrins.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6950
_journal_page_last               6957
_journal_paper_doi               10.1021/ic700647v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C54 H40 B N4, Cl, 2.52(C H2 Cl2) '
_chemical_formula_sum            'C56.53 H45.06 B Cl6.06 N4'
_chemical_formula_weight         1006.02
_chemical_name_systematic        'sigma-Phenyl N-fused porphyrin chloride'
_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                 100.11(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.776(6)
_cell_length_b                   15.697(5)
_cell_length_c                   17.961(6)
_cell_measurement_temperature    100(2)
_cell_volume                     4934(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type
'Xcalibur PX kappa-geometry diffractometer with CCD Onyx camera'
_diffrn_measurement_method       'ω and φ i.e. omega and phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44711
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         76.49
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    3.540
_exptl_absorpt_correction_T_max  0.6968
_exptl_absorpt_correction_T_min  0.5683
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland, CCD Data Reduction GUI
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2081
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.522
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9553
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0625
_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)+(0.1286P)²+0.4003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                6402
_reflns_number_total             9553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700647v-file002.cif
_cod_data_source_block           amladc2
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4339936
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
B B 0.40781(18) 0.1699(2) 0.11120(19) 0.0254(7) Uani 1 1 d . . .
N21 N 0.57402(13) 0.09599(15) 0.08262(14) 0.0257(5) Uani 1 1 d . . .
N22 N 0.43636(13) 0.12604(16) 0.04338(13) 0.0243(5) Uani 1 1 d . . .
N23 N 0.31980(13) 0.16253(16) 0.08757(14) 0.0257(5) Uani 1 1 d . . .
N24 N 0.42711(13) 0.12548(16) 0.19042(14) 0.0257(5) Uani 1 1 d . . .
C1 C 0.60514(16) 0.08828(19) 0.15962(17) 0.0256(6) Uani 1 1 d . . .
C2 C 0.68481(16) 0.0731(2) 0.15927(18) 0.0295(6) Uani 1 1 d . . .
H2 H 0.7224 0.0659 0.2034 0.035 Uiso 1 1 calc R . .
C3 C 0.69939(17) 0.0705(2) 0.08676(18) 0.0295(6) Uani 1 1 d . . .
H3A H 0.7480 0.0620 0.0729 0.035 Uiso 1 1 calc R . .
C4 C 0.62956(16) 0.08252(19) 0.03597(17) 0.0267(6) Uani 1 1 d . . .
C5 C 0.59604(16) 0.08348(18) -0.04136(17) 0.0257(6) Uani 1 1 d . . .
C6 C 0.51669(16) 0.09971(18) -0.04161(16) 0.0238(6) Uani 1 1 d . . .
C7 C 0.44424(16) 0.11469(19) -0.08476(17) 0.0256(6) Uani 1 1 d . . .
H7 H 0.4311 0.1130 -0.1383 0.031 Uiso 1 1 calc R . .
C8 C 0.39456(16) 0.13273(18) -0.03361(16) 0.0247(6) Uani 1 1 d . . .
C9 C 0.50651(15) 0.10717(18) 0.03514(17) 0.0240(6) Uani 1 1 d . . .
C10 C 0.31772(16) 0.15626(19) -0.04721(17) 0.0258(6) Uani 1 1 d . . .
C11 C 0.28074(16) 0.16991(19) 0.01516(17) 0.0270(6) Uani 1 1 d . . .
C12 C 0.20276(16) 0.1887(2) 0.01875(18) 0.0292(6) Uani 1 1 d . . .
H12 H 0.1630 0.1984 -0.0231 0.035 Uiso 1 1 calc R . .
C13 C 0.19574(17) 0.1903(2) 0.09323(17) 0.0288(6) Uani 1 1 d . . .
H13 H 0.1504 0.2012 0.1128 0.035 Uiso 1 1 calc R . .
C14 C 0.26953(16) 0.17226(19) 0.13625(17) 0.0276(6) Uani 1 1 d . . .
C15 C 0.29624(17) 0.15796(19) 0.21382(17) 0.0284(6) Uani 1 1 d . . .
C16 C 0.37156(17) 0.1302(2) 0.23700(17) 0.0293(6) Uani 1 1 d . . .
C17 C 0.40386(18) 0.1018(2) 0.31109(18) 0.0336(7) Uani 1 1 d . . .
H17 H 0.3781 0.0968 0.3530 0.040 Uiso 1 1 calc R . .
C18 C 0.47766(18) 0.0835(2) 0.31065(18) 0.0329(7) Uani 1 1 d . . .
H18 H 0.5131 0.0632 0.3527 0.040 Uiso 1 1 calc R . .
C19 C 0.49459(17) 0.09959(19) 0.23607(17) 0.0268(6) Uani 1 1 d . . .
C20 C 0.57100(17) 0.08756(19) 0.22312(18) 0.0289(6) Uani 1 1 d . . .
C21 C 0.63390(17) 0.07792(19) -0.10645(17) 0.0279(6) Uani 1 1 d . . .
C22 C 0.59493(18) 0.1018(2) -0.17803(18) 0.0323(7) Uani 1 1 d . . .
H22 H 0.5424 0.1167 -0.1842 0.039 Uiso 1 1 calc R . .
C23 C 0.63162(19) 0.1039(2) -0.24015(19) 0.0346(7) Uani 1 1 d . . .
H23 H 0.6042 0.1207 -0.2882 0.041 Uiso 1 1 calc R . .
C24 C 0.70858(18) 0.0817(2) -0.23248(19) 0.0338(7) Uani 1 1 d . . .
C25 C 0.74698(18) 0.0566(2) -0.16226(19) 0.0347(7) Uani 1 1 d . . .
H25 H 0.7993 0.0407 -0.1566 0.042 Uiso 1 1 calc R . .
C26 C 0.71096(17) 0.0540(2) -0.09987(18) 0.0307(7) Uani 1 1 d . . .
H26 H 0.7385 0.0360 -0.0523 0.037 Uiso 1 1 calc R . .
C27 C 0.7479(2) 0.0862(2) -0.3009(2) 0.0435(9) Uani 1 1 d . . .
H27A H 0.7113 0.1057 -0.3449 0.065 Uiso 1 1 calc R . .
H27B H 0.7670 0.0296 -0.3112 0.065 Uiso 1 1 calc R . .
H27C H 0.7907 0.1263 -0.2908 0.065 Uiso 1 1 calc R . .
C28 C 0.27598(16) 0.16480(19) -0.12588(17) 0.0263(6) Uani 1 1 d . . .
C29 C 0.20640(16) 0.12266(19) -0.14936(17) 0.0271(6) Uani 1 1 d . . .
H29 H 0.1854 0.0884 -0.1145 0.033 Uiso 1 1 calc R . .
C30 C 0.16816(16) 0.1306(2) -0.22288(18) 0.0305(7) Uani 1 1 d . . .
H30 H 0.1213 0.1011 -0.2378 0.037 Uiso 1 1 calc R . .
C31 C 0.19656(17) 0.1808(2) -0.27583(18) 0.0299(7) Uani 1 1 d . . .
C32 C 0.26543(17) 0.2236(2) -0.25203(18) 0.0301(7) Uani 1 1 d . . .
H32 H 0.2857 0.2586 -0.2869 0.036 Uiso 1 1 calc R . .
C33 C 0.30502(16) 0.21595(19) -0.17825(17) 0.0269(6) Uani 1 1 d . . .
H33 H 0.3519 0.2455 -0.1633 0.032 Uiso 1 1 calc R . .
C34 C 0.15458(18) 0.1888(2) -0.35603(18) 0.0357(7) Uani 1 1 d . . .
H34A H 0.1828 0.2271 -0.3843 0.054 Uiso 1 1 calc R . .
H34B H 0.1034 0.2121 -0.3559 0.054 Uiso 1 1 calc R . .
H34C H 0.1502 0.1326 -0.3800 0.054 Uiso 1 1 calc R . .
C35 C 0.24414(17) 0.1662(2) 0.26956(18) 0.0307(7) Uani 1 1 d . . .
C36 C 0.26519(19) 0.2133(2) 0.33639(18) 0.0325(7) Uani 1 1 d . . .
H36 H 0.3138 0.2401 0.3467 0.039 Uiso 1 1 calc R . .
C37 C 0.21574(19) 0.2209(2) 0.38705(19) 0.0358(7) Uani 1 1 d . . .
H37 H 0.2306 0.2532 0.4319 0.043 Uiso 1 1 calc R . .
C38 C 0.14413(19) 0.1818(2) 0.37362(19) 0.0343(7) Uani 1 1 d . . .
C39 C 0.12361(18) 0.1348(2) 0.30767(19) 0.0335(7) Uani 1 1 d . . .
H39 H 0.0752 0.1075 0.2980 0.040 Uiso 1 1 calc R . .
C40 C 0.17231(17) 0.1269(2) 0.25558(19) 0.0314(7) Uani 1 1 d . . .
H40 H 0.1570 0.0949 0.2106 0.038 Uiso 1 1 calc R . .
C41 C 0.0892(2) 0.1904(2) 0.4288(2) 0.0409(8) Uani 1 1 d . . .
H41A H 0.1115 0.2279 0.4705 0.061 Uiso 1 1 calc R . .
H41B H 0.0796 0.1341 0.4488 0.061 Uiso 1 1 calc R . .
H41C H 0.0409 0.2148 0.4027 0.061 Uiso 1 1 calc R . .
C42 C 0.62640(17) 0.0653(2) 0.29437(17) 0.0290(6) Uani 1 1 d . . .
C43 C 0.6421(2) -0.0195(2) 0.31291(19) 0.0365(7) Uani 1 1 d . . .
H43 H 0.6200 -0.0632 0.2795 0.044 Uiso 1 1 calc R . .
C44 C 0.6898(2) -0.0408(2) 0.3798(2) 0.0390(8) Uani 1 1 d . . .
H44 H 0.6992 -0.0992 0.3921 0.047 Uiso 1 1 calc R . .
C45 C 0.72429(19) 0.0216(2) 0.42939(19) 0.0378(8) Uani 1 1 d . . .
C46 C 0.70955(19) 0.1061(2) 0.40959(19) 0.0364(7) Uani 1 1 d . . .
H46 H 0.7333 0.1498 0.4420 0.044 Uiso 1 1 calc R . .
C47 C 0.66094(18) 0.1280(2) 0.34355(18) 0.0322(7) Uani 1 1 d . . .
H47 H 0.6510 0.1863 0.3317 0.039 Uiso 1 1 calc R . .
C48 C 0.7754(2) -0.0024(3) 0.5029(2) 0.0520(10) Uani 1 1 d . . .
H48A H 0.8237 -0.0251 0.4923 0.078 Uiso 1 1 calc R . .
H48B H 0.7500 -0.0458 0.5289 0.078 Uiso 1 1 calc R . .
H48C H 0.7854 0.0481 0.5352 0.078 Uiso 1 1 calc R . .
C01 C 0.43455(15) 0.26878(19) 0.11637(17) 0.0255(6) Uani 1 1 d . . .
C02 C 0.44605(17) 0.3140(2) 0.05177(18) 0.0299(6) Uani 1 1 d . . .
H02 H 0.4411 0.2852 0.0046 0.036 Uiso 1 1 calc R . .
C03 C 0.46438(18) 0.3996(2) 0.05561(19) 0.0340(7) Uani 1 1 d . . .
H03 H 0.4711 0.4291 0.0110 0.041 Uiso 1 1 calc R . .
C04 C 0.47310(17) 0.4429(2) 0.12362(19) 0.0338(7) Uani 1 1 d . . .
H04 H 0.4866 0.5015 0.1259 0.041 Uiso 1 1 calc R . .
C05 C 0.46209(18) 0.4004(2) 0.18813(19) 0.0331(7) Uani 1 1 d . . .
H05 H 0.4670 0.4297 0.2350 0.040 Uiso 1 1 calc R . .
C06 C 0.44373(16) 0.3142(2) 0.18382(18) 0.0307(7) Uani 1 1 d . . .
H06 H 0.4372 0.2852 0.2287 0.037 Uiso 1 1 calc R . .
Cl1 Cl 0.12118(6) -0.01756(8) -0.03448(7) 0.0447(4) Uani 0.537(3) 1 d PD A 1
Cl2 Cl 0.05149(8) 0.02381(11) 0.11588(8) 0.0537(6) Uani 0.463(3) 1 d PD A 1
Cl1A Cl 0.12118(6) -0.01756(8) -0.03448(7) 0.0447(4) Uani 0.1056(15) 1 d PD B 2
Cl2A Cl 0.05149(8) 0.02381(11) 0.11588(8) 0.0537(6) Uani 0.1056(15) 1 d PD B 2
C4S C 0.0556(10) 0.0196(12) 0.0197(7) 0.080 Uiso 0.1056(15) 1 d PD B 2
H4S1 H 0.0474 0.0796 0.0033 0.064 Uiso 0.1056(15) 1 calc PR B 2
H4S2 H 0.0078 -0.0103 -0.0022 0.064 Uiso 0.1056(15) 1 calc PR B 2
Cl1B Cl 0.12118(6) -0.01756(8) -0.03448(7) 0.0447(4) Uani 0.1056(15) 1 d PD B 3
Cl2B Cl 0.05149(8) 0.02381(11) 0.11588(8) 0.0537(6) Uani 0.1056(15) 1 d P . 3
C5S C 0.0348(11) 0.0264(11) -0.079(3) 0.080 Uiso 0.1056(15) 1 d PD . 3
H5S1 H 0.0480 0.0595 -0.1221 0.064 Uiso 0.1056(15) 1 calc PR B 3
H5S2 H 0.0215 0.0690 -0.0431 0.064 Uiso 0.1056(15) 1 calc PR B 3
C1S C 0.4335(3) 0.3424(3) 0.6812(3) 0.0560(11) Uani 1 1 d . . .
H0A H 0.3926 0.3395 0.6361 0.067 Uiso 1 1 calc R . .
H0B H 0.4780 0.3715 0.6663 0.067 Uiso 1 1 calc R . .
Cl3 Cl 0.40087(6) 0.40225(7) 0.75235(7) 0.0595(3) Uani 1 1 d . . .
Cl4 Cl 0.45962(6) 0.23908(7) 0.71181(6) 0.0560(3) Uani 1 1 d . . .
Cl6 Cl 0.01334(8) 0.20591(12) 0.88618(10) 0.1017(6) Uani 1 1 d . . .
C2SB C -0.0220(4) 0.1713(3) 0.9648(3) 0.0841(17) Uani 0.495(7) 1 d P C 5
H2S3 H 0.0218 0.1666 1.0070 0.101 Uiso 0.495(7) 1 calc PR C 5
H2S4 H -0.0422 0.1130 0.9539 0.101 Uiso 0.495(7) 1 calc PR C 5
Cl5B Cl -0.1012(4) 0.2375(4) 1.0011(2) 0.143(3) Uani 0.495(7) 1 d P C 5
C2SA C -0.0220(4) 0.1713(3) 0.9648(3) 0.0841(17) Uani 0.505(7) 1 d P C 4
H2S1 H -0.0748 0.1494 0.9507 0.101 Uiso 0.505(7) 1 calc PR C 4
H2S2 H 0.0109 0.1265 0.9924 0.101 Uiso 0.505(7) 1 calc PR C 4
Cl5A Cl -0.0194(4) 0.2622(2) 1.0165(2) 0.116(2) Uani 0.505(7) 1 d P C 4
C3S C -0.0199(12) 0.4268(14) 1.0189(12) 0.088(6) Uiso 0.313(4) 1 d P D 6
H3S1 H -0.0429 0.3850 0.9802 0.106 Uiso 0.313(4) 1 calc PR D 6
H3S2 H -0.0430 0.4164 1.0644 0.106 Uiso 0.313(4) 1 calc PR D 6
Cl7 Cl -0.0478(5) 0.5246(4) 0.9861(3) 0.116(2) Uani 0.313(4) 1 d P . 6
Cl8 Cl 0.0745(3) 0.4032(7) 1.0422(4) 0.140(3) Uani 0.313(4) 1 d P . 6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N23 B N22 101.8(2) . .
N23 B N24 105.4(2) . .
N22 B N24 117.6(2) . .
N23 B C01 111.0(2) . .
N22 B C01 109.6(2) . .
N24 B C01 111.0(2) . .
C9 N21 C1 141.6(3) . .
C9 N21 C4 106.2(2) . .
C1 N21 C4 112.0(2) . .
C9 N22 C8 104.2(2) . .
C9 N22 B 129.2(2) . .
C8 N22 B 121.9(2) . .
C14 N23 C11 108.7(2) . .
C14 N23 B 124.0(2) . .
C11 N23 B 125.0(2) . .
C19 N24 C16 106.8(2) . .
C19 N24 B 134.0(2) . .
C16 N24 B 116.9(2) . .
C20 C1 N21 131.3(3) . .
C20 C1 C2 125.3(3) . .
N21 C1 C2 103.2(2) . .
C3 C2 C1 111.1(3) . .
C3 C2 H2 124.5 . .
C1 C2 H2 124.5 . .
C2 C3 C4 108.5(3) . .
C2 C3 H3A 125.8 . .
C4 C3 H3A 125.8 . .
C5 C4 C3 143.6(3) . .
C5 C4 N21 111.2(2) . .
C3 C4 N21 105.1(3) . .
C4 C5 C6 104.5(2) . .
C4 C5 C21 128.1(3) . .
C6 C5 C21 127.2(3) . .
C7 C6 C9 105.1(2) . .
C7 C6 C5 147.2(3) . .
C9 C6 C5 107.7(2) . .
C6 C7 C8 107.1(3) . .
C6 C7 H7 126.5 . .
C8 C7 H7 126.5 . .
C10 C8 C7 130.2(3) . .
C10 C8 N22 120.5(3) . .
C7 C8 N22 109.3(2) . .
N22 C9 N21 135.3(3) . .
N22 C9 C6 114.3(3) . .
N21 C9 C6 110.4(2) . .
C8 C10 C11 118.7(3) . .
C8 C10 C28 120.1(3) . .
C11 C10 C28 121.2(3) . .
N23 C11 C10 120.8(3) . .
N23 C11 C12 108.0(3) . .
C10 C11 C12 131.1(3) . .
C13 C12 C11 107.7(3) . .
C13 C12 H12 126.1 . .
C11 C12 H12 126.1 . .
C12 C13 C14 107.0(3) . .
C12 C13 H13 126.5 . .
C14 C13 H13 126.5 . .
N23 C14 C15 118.1(3) . .
N23 C14 C13 108.5(3) . .
C15 C14 C13 133.2(3) . .
C16 C15 C14 118.8(3) . .
C16 C15 C35 120.3(3) . .
C14 C15 C35 120.8(3) . .
C15 C16 N24 125.1(3) . .
C15 C16 C17 125.6(3) . .
N24 C16 C17 109.3(3) . .
C18 C17 C16 107.1(3) . .
C18 C17 H17 126.4 . .
C16 C17 H17 126.4 . .
C17 C18 C19 109.3(3) . .
C17 C18 H18 125.4 . .
C19 C18 H18 125.4 . .
N24 C19 C20 133.5(3) . .
N24 C19 C18 107.4(3) . .
C20 C19 C18 119.1(3) . .
C1 C20 C19 134.4(3) . .
C1 C20 C42 112.6(3) . .
C19 C20 C42 112.9(3) . .
C22 C21 C26 117.8(3) . .
C22 C21 C5 120.0(3) . .
C26 C21 C5 122.1(3) . .
C23 C22 C21 121.2(3) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C22 C23 C24 120.4(3) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C25 C24 C23 118.7(3) . .
C25 C24 C27 121.9(3) . .
C23 C24 C27 119.4(3) . .
C24 C25 C26 121.5(3) . .
C24 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C25 C26 C21 120.4(3) . .
C25 C26 H26 119.8 . .
C21 C26 H26 119.8 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C33 118.6(3) . .
C29 C28 C10 120.8(3) . .
C33 C28 C10 120.6(3) . .
C30 C29 C28 120.4(3) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C31 121.8(3) . .
C29 C30 H30 119.1 . .
C31 C30 H30 119.1 . .
C32 C31 C30 117.7(3) . .
C32 C31 C34 120.9(3) . .
C30 C31 C34 121.4(3) . .
C33 C32 C31 121.3(3) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C32 C33 C28 120.2(3) . .
C32 C33 H33 119.9 . .
C28 C33 H33 119.9 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C40 C35 C36 118.9(3) . .
C40 C35 C15 119.9(3) . .
C36 C35 C15 121.2(3) . .
C37 C36 C35 120.3(3) . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C36 C37 C38 121.1(3) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C39 C38 C37 118.4(3) . .
C39 C38 C41 120.2(3) . .
C37 C38 C41 121.4(3) . .
C40 C39 C38 121.4(3) . .
C40 C39 H39 119.3 . .
C38 C39 H39 119.3 . .
C39 C40 C35 119.8(3) . .
C39 C40 H40 120.1 . .
C35 C40 H40 120.1 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C47 118.6(3) . .
C43 C42 C20 119.9(3) . .
C47 C42 C20 121.5(3) . .
C44 C43 C42 120.4(3) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C43 C44 C45 121.2(3) . .
C43 C44 H44 119.4 . .
C45 C44 H44 119.4 . .
C46 C45 C44 117.9(3) . .
C46 C45 C48 121.3(3) . .
C44 C45 C48 120.8(3) . .
C47 C46 C45 121.3(3) . .
C47 C46 H46 119.3 . .
C45 C46 H46 119.3 . .
C46 C47 C42 120.5(3) . .
C46 C47 H47 119.7 . .
C42 C47 H47 119.7 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C06 C01 C02 116.7(3) . .
C06 C01 B 121.9(3) . .
C02 C01 B 121.3(3) . .
C03 C02 C01 121.2(3) . .
C03 C02 H02 119.4 . .
C01 C02 H02 119.4 . .
C02 C03 C04 120.7(3) . .
C02 C03 H03 119.6 . .
C04 C03 H03 119.6 . .
C05 C04 C03 119.6(3) . .
C05 C04 H04 120.2 . .
C03 C04 H04 120.2 . .
C04 C05 C06 119.3(3) . .
C04 C05 H05 120.3 . .
C06 C05 H05 120.3 . .
C01 C06 C05 122.5(3) . .
C01 C06 H06 118.7 . .
C05 C06 H06 118.7 . .
H4S1 C4S H4S2 105.2 . .
Cl2B C5S H5S1 104.9 3 .
Cl2B C5S H5S2 104.9 3 .
H5S1 C5S H5S2 105.8 . .
Cl4 C1S Cl3 111.6(2) . .
Cl4 C1S H0A 109.3 . .
Cl3 C1S H0A 109.3 . .
Cl4 C1S H0B 109.3 . .
Cl3 C1S H0B 109.3 . .
H0A C1S H0B 108.0 . .
Cl6 C2SB Cl5B 119.5(4) . .
Cl6 C2SB H2S3 107.5 . .
Cl5B C2SB H2S3 107.5 . .
Cl6 C2SB H2S4 107.5 . .
Cl5B C2SB H2S4 107.5 . .
H2S3 C2SB H2S4 107.0 . .
Cl7 C3S Cl8 120.1(15) . .
Cl7 C3S H3S1 107.3 . .
Cl8 C3S H3S1 107.3 . .
Cl7 C3S H3S2 107.3 . .
Cl8 C3S H3S2 107.3 . .
H3S1 C3S H3S2 106.9 . .
Cl8 Cl7 C3S 76.4(10) 3_567 3_567
Cl8 Cl7 C3S 175.1(11) 3_567 .
C3S Cl7 C3S 107.9(11) 3_567 .
Cl8 Cl7 Cl7 136.4(9) 3_567 3_567
C3S Cl7 Cl7 60.1(9) 3_567 3_567
C3S Cl7 Cl7 47.8(8) . 3_567
Cl7 Cl8 C3S 55.6(8) 3_567 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B N23 1.552(4) .
B N22 1.559(4) .
B N24 1.567(4) .
B C01 1.622(4) .
N21 C9 1.356(4) .
N21 C1 1.402(4) .
N21 C4 1.418(4) .
N22 C9 1.315(4) .
N22 C8 1.454(4) .
N23 C14 1.364(4) .
N23 C11 1.367(4) .
N24 C19 1.390(4) .
N24 C16 1.404(4) .
C1 C20 1.383(4) .
C1 C2 1.437(4) .
C2 C3 1.372(4) .
C2 H2 0.9500 .
C3 C4 1.418(4) .
C3 H3A 0.9500 .
C4 C5 1.412(4) .
C5 C6 1.433(4) .
C5 C21 1.450(4) .
C6 C7 1.401(4) .
C6 C9 1.426(4) .
C7 C8 1.410(4) .
C7 H7 0.9500 .
C8 C10 1.395(4) .
C10 C11 1.411(4) .
C10 C28 1.482(4) .
C11 C12 1.430(4) .
C12 C13 1.365(4) .
C12 H12 0.9500 .
C13 C14 1.429(4) .
C13 H13 0.9500 .
C14 C15 1.409(4) .
C15 C16 1.400(4) .
C15 C35 1.484(4) .
C16 C17 1.425(4) .
C17 C18 1.344(5) .
C17 H17 0.9500 .
C18 C19 1.446(4) .
C18 H18 0.9500 .
C19 C20 1.430(4) .
C20 C42 1.513(4) .
C21 C22 1.400(4) .
C21 C26 1.405(4) .
C22 C23 1.388(4) .
C22 H22 0.9500 .
C23 C24 1.395(4) .
C23 H23 0.9500 .
C24 C25 1.382(5) .
C24 C27 1.519(4) .
C25 C26 1.385(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.401(4) .
C28 C33 1.402(4) .
C29 C30 1.381(4) .
C29 H29 0.9500 .
C30 C31 1.396(4) .
C30 H30 0.9500 .
C31 C32 1.396(4) .
C31 C34 1.507(4) .
C32 C33 1.392(4) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C40 1.401(4) .
C35 C36 1.404(5) .
C36 C37 1.377(4) .
C36 H36 0.9500 .
C37 C38 1.395(5) .
C37 H37 0.9500 .
C38 C39 1.389(5) .
C38 C41 1.515(4) .
C39 C40 1.387(4) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.388(5) .
C42 C47 1.392(5) .
C43 C44 1.385(5) .
C43 H43 0.9500 .
C44 C45 1.392(5) .
C44 H44 0.9500 .
C45 C46 1.385(5) .
C45 C48 1.514(5) .
C46 C47 1.383(5) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C01 C06 1.390(4) .
C01 C02 1.406(4) .
C02 C03 1.382(5) .
C02 H02 0.9500 .
C03 C04 1.382(5) .
C03 H03 0.9500 .
C04 C05 1.380(5) .
C04 H04 0.9500 .
C05 C06 1.392(5) .
C05 H05 0.9500 .
C06 H06 0.9500 .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
C5S Cl2B 1.747(10) 3
C5S H5S1 0.9900 .
C5S H5S2 0.9900 .
C1S Cl4 1.750(4) .
C1S Cl3 1.764(5) .
C1S H0A 0.9900 .
C1S H0B 0.9900 .
Cl6 C2SB 1.730(6) .
C2SB Cl5B 1.953(8) .
C2SB H2S3 0.9900 .
C2SB H2S4 0.9900 .
C3S Cl7 1.69(2) .
C3S Cl8 1.70(2) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
Cl7 Cl8 1.298(10) 3_567
Cl7 C3S 1.44(2) 3_567
Cl7 Cl7 1.852(16) 3_567
Cl8 Cl7 1.298(10) 3_567
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_4
N23 B N22 C9 -173.6(3) .
N24 B N22 C9 -59.2(4) .
C01 B N22 C9 68.8(4) .
N23 B N22 C8 34.4(3) .
N24 B N22 C8 148.9(2) .
C01 B N22 C8 -83.1(3) .
N22 B N23 C14 162.8(3) .
N24 B N23 C14 39.6(4) .
C01 B N23 C14 -80.7(3) .
N22 B N23 C11 -36.8(4) .
N24 B N23 C11 -160.1(3) .
C01 B N23 C11 79.7(3) .
N23 B N24 C19 168.6(3) .
N22 B N24 C19 56.1(4) .
C01 B N24 C19 -71.2(4) .
N23 B N24 C16 -31.4(3) .
N22 B N24 C16 -143.9(3) .
C01 B N24 C16 88.8(3) .
C9 N21 C1 C20 2.0(6) .
C4 N21 C1 C20 -172.4(3) .
C9 N21 C1 C2 177.1(4) .
C4 N21 C1 C2 2.7(3) .
C20 C1 C2 C3 174.4(3) .
N21 C1 C2 C3 -1.1(3) .
C1 C2 C3 C4 -0.9(4) .
C2 C3 C4 C5 -175.0(4) .
C2 C3 C4 N21 2.4(3) .
C9 N21 C4 C5 -1.3(3) .
C1 N21 C4 C5 175.1(2) .
C9 N21 C4 C3 -179.6(2) .
C1 N21 C4 C3 -3.3(3) .
C3 C4 C5 C6 178.3(4) .
N21 C4 C5 C6 1.0(3) .
C3 C4 C5 C21 -7.2(7) .
N21 C4 C5 C21 175.4(3) .
C4 C5 C6 C7 176.0(4) .
C21 C5 C6 C7 1.5(7) .
C4 C5 C6 C9 -0.3(3) .
C21 C5 C6 C9 -174.8(3) .
C9 C6 C7 C8 1.7(3) .
C5 C6 C7 C8 -174.7(4) .
C6 C7 C8 C10 176.3(3) .
C6 C7 C8 N22 -2.0(3) .
C9 N22 C8 C10 -177.0(3) .
B N22 C8 C10 -19.1(4) .
C9 N22 C8 C7 1.4(3) .
B N22 C8 C7 159.3(3) .
C8 N22 C9 N21 176.4(3) .
B N22 C9 N21 20.8(5) .
C8 N22 C9 C6 -0.3(3) .
B N22 C9 C6 -156.0(3) .
C1 N21 C9 N22 9.6(6) .
C4 N21 C9 N22 -175.8(3) .
C1 N21 C9 C6 -173.6(3) .
C4 N21 C9 C6 1.1(3) .
C7 C6 C9 N22 -0.8(3) .
C5 C6 C9 N22 177.1(2) .
C7 C6 C9 N21 -178.4(2) .
C5 C6 C9 N21 -0.5(3) .
C7 C8 C10 C11 179.4(3) .
N22 C8 C10 C11 -2.6(4) .
C7 C8 C10 C28 0.6(5) .
N22 C8 C10 C28 178.6(3) .
C14 N23 C11 C10 -175.3(3) .
B N23 C11 C10 21.8(4) .
C14 N23 C11 C12 2.5(3) .
B N23 C11 C12 -160.4(3) .
C8 C10 C11 N23 1.7(4) .
C28 C10 C11 N23 -179.5(3) .
C8 C10 C11 C12 -175.4(3) .
C28 C10 C11 C12 3.3(5) .
N23 C11 C12 C13 -1.5(4) .
C10 C11 C12 C13 176.0(3) .
C11 C12 C13 C14 -0.1(4) .
C11 N23 C14 C15 173.4(3) .
B N23 C14 C15 -23.6(4) .
C11 N23 C14 C13 -2.6(3) .
B N23 C14 C13 160.5(3) .
C12 C13 C14 N23 1.6(3) .
C12 C13 C14 C15 -173.4(3) .
N23 C14 C15 C16 -3.3(4) .
C13 C14 C15 C16 171.3(3) .
N23 C14 C15 C35 -179.0(3) .
C13 C14 C15 C35 -4.4(5) .
C14 C15 C16 N24 8.7(5) .
C35 C15 C16 N24 -175.5(3) .
C14 C15 C16 C17 -170.9(3) .
C35 C15 C16 C17 4.9(5) .
C19 N24 C16 C15 176.7(3) .
B N24 C16 C15 11.6(4) .
C19 N24 C16 C17 -3.6(3) .
B N24 C16 C17 -168.7(3) .
C15 C16 C17 C18 -178.1(3) .
N24 C16 C17 C18 2.3(4) .
C16 C17 C18 C19 -0.1(4) .
C16 N24 C19 C20 -176.2(3) .
B N24 C19 C20 -14.8(6) .
C16 N24 C19 C18 3.5(3) .
B N24 C19 C18 164.9(3) .
C17 C18 C19 N24 -2.2(4) .
C17 C18 C19 C20 177.6(3) .
N21 C1 C20 C19 -4.9(6) .
C2 C1 C20 C19 -179.1(3) .
N21 C1 C20 C42 171.9(3) .
C2 C1 C20 C42 -2.3(4) .
N24 C19 C20 C1 -8.1(6) .
C18 C19 C20 C1 172.2(3) .
N24 C19 C20 C42 175.1(3) .
C18 C19 C20 C42 -4.6(4) .
C4 C5 C21 C22 -163.4(3) .
C6 C5 C21 C22 9.9(5) .
C4 C5 C21 C26 12.6(5) .
C6 C5 C21 C26 -174.1(3) .
C26 C21 C22 C23 -1.7(5) .
C5 C21 C22 C23 174.5(3) .
C21 C22 C23 C24 0.4(5) .
C22 C23 C24 C25 0.8(5) .
C22 C23 C24 C27 -178.8(3) .
C23 C24 C25 C26 -0.7(5) .
C27 C24 C25 C26 178.9(3) .
C24 C25 C26 C21 -0.6(5) .
C22 C21 C26 C25 1.7(5) .
C5 C21 C26 C25 -174.4(3) .
C8 C10 C28 C29 127.9(3) .
C11 C10 C28 C29 -50.8(4) .
C8 C10 C28 C33 -52.7(4) .
C11 C10 C28 C33 128.6(3) .
C33 C28 C29 C30 1.0(4) .
C10 C28 C29 C30 -179.6(3) .
C28 C29 C30 C31 -0.6(5) .
C29 C30 C31 C32 -0.2(5) .
C29 C30 C31 C34 179.8(3) .
C30 C31 C32 C33 0.6(5) .
C34 C31 C32 C33 -179.4(3) .
C31 C32 C33 C28 -0.2(5) .
C29 C28 C33 C32 -0.6(4) .
C10 C28 C33 C32 180.0(3) .
C16 C15 C35 C40 -127.8(3) .
C14 C15 C35 C40 47.8(4) .
C16 C15 C35 C36 52.6(4) .
C14 C15 C35 C36 -131.8(3) .
C40 C35 C36 C37 -0.2(5) .
C15 C35 C36 C37 179.3(3) .
C35 C36 C37 C38 0.3(5) .
C36 C37 C38 C39 0.0(5) .
C36 C37 C38 C41 -179.5(3) .
C37 C38 C39 C40 -0.5(5) .
C41 C38 C39 C40 179.1(3) .
C38 C39 C40 C35 0.6(5) .
C36 C35 C40 C39 -0.3(5) .
C15 C35 C40 C39 -179.8(3) .
C1 C20 C42 C43 -83.9(4) .
C19 C20 C42 C43 93.6(4) .
C1 C20 C42 C47 97.9(3) .
C19 C20 C42 C47 -84.6(4) .
C47 C42 C43 C44 1.4(5) .
C20 C42 C43 C44 -176.8(3) .
C42 C43 C44 C45 -1.2(6) .
C43 C44 C45 C46 -0.2(5) .
C43 C44 C45 C48 179.0(4) .
C44 C45 C46 C47 1.3(5) .
C48 C45 C46 C47 -177.9(3) .
C45 C46 C47 C42 -1.1(5) .
C43 C42 C47 C46 -0.3(5) .
C20 C42 C47 C46 177.9(3) .
N23 B C01 C06 93.3(3) .
N22 B C01 C06 -155.1(3) .
N24 B C01 C06 -23.5(4) .
N23 B C01 C02 -83.6(3) .
N22 B C01 C02 28.0(4) .
N24 B C01 C02 159.6(3) .
C06 C01 C02 C03 -1.0(4) .
B C01 C02 C03 176.1(3) .
C01 C02 C03 C04 1.0(5) .
C02 C03 C04 C05 -1.1(5) .
C03 C04 C05 C06 1.2(5) .
C02 C01 C06 C05 1.1(4) .
B C01 C06 C05 -176.0(3) .
C04 C05 C06 C01 -1.2(5) .
Cl8 C3S Cl7 Cl8 152(10) 3_567
Cl8 C3S Cl7 C3S 2.2(7) 3_567
Cl8 C3S Cl7 Cl7 2.2(7) 3_567
Cl7 C3S Cl8 Cl7 -2.8(9) 3_567
