#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/76/1507691.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_1507691
loop_
_publ_author_name
'Tanaka, Takayuki'
'Kitano, Masaaki'
'Hayashi, Shin-Ya'
'Aratani, Naoki'
'Osuka, Atsuhiro'
_publ_section_title
;
 Rational Synthesis of A(2)B-type meso-Triarylsubporphyrins.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2694
_journal_page_last               2697
_journal_paper_doi               10.1021/ol300865s
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety
'C38 H31 B N3 O, 0.24(C6 H14), 1.53(C H2 Cl2)'
_chemical_formula_sum            'C40.94 H38.35 B Cl3.06 N3 O'
_chemical_formula_weight         707.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.827(2)
_cell_angle_beta                 96.5051(19)
_cell_angle_gamma                93.876(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8047(3)
_cell_length_b                   11.0075(4)
_cell_length_c                   16.8098(5)
_cell_measurement_reflns_used    37632
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.32
_cell_volume                     1769.06(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16524
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         4.48
_exptl_absorpt_coefficient_mu    2.676
_exptl_absorpt_correction_T_max  0.7757
_exptl_absorpt_correction_T_min  0.5007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Higashi, T. (1995). 
 Program for Absorption Correction.
 Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         5778
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1045P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1998
_reflns_number_gt                3411
_reflns_number_total             5778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol300865s_si_002.cif
_cod_data_source_block           20128ta
_cod_database_code               1507691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6278(3) 1.1024(3) 0.2580(2) 0.0415(9) Uani 1 1 d . . .
C2 C 0.6246(3) 1.1708(4) 0.3392(2) 0.0431(9) Uani 1 1 d . . .
H1 H 0.6022 1.2539 0.3527 0.052 Uiso 1 1 calc R . .
C3 C 0.6597(3) 1.0941(3) 0.3932(2) 0.0451(9) Uani 1 1 d . . .
H2 H 0.6661 1.1153 0.4508 0.054 Uiso 1 1 calc R . .
C4 C 0.6850(3) 0.9779(4) 0.3487(2) 0.0424(9) Uani 1 1 d . . .
C5 C 0.7536(3) 0.8752(3) 0.3699(2) 0.0439(9) Uani 1 1 d . . .
C6 C 0.8053(4) 0.7936(4) 0.3072(2) 0.0462(9) Uani 1 1 d . . .
C8 C 0.9359(4) 0.6762(4) 0.2278(2) 0.0494(10) Uani 1 1 d . . .
H35 H 0.9994 0.6195 0.2095 0.059 Uiso 1 1 calc R . .
C9 C 0.8550(4) 0.7452(3) 0.1778(2) 0.0459(9) Uani 1 1 d . . .
C10 C 0.8588(4) 0.7764(4) 0.0995(2) 0.0474(10) Uani 1 1 d . . .
C11 C 0.7904(4) 0.8784(4) 0.0803(2) 0.0450(9) Uani 1 1 d . . .
C12 C 0.8113(4) 0.9625(4) 0.0255(2) 0.0446(9) Uani 1 1 d . . .
H5 H 0.8617 0.9481 -0.0197 0.054 Uiso 1 1 calc R . .
C13 C 0.7475(4) 1.0659(4) 0.0488(2) 0.0466(9) Uani 1 1 d . . .
H6 H 0.7463 1.1363 0.0230 0.056 Uiso 1 1 calc R . .
C14 C 0.6817(4) 1.0504(4) 0.1194(2) 0.0446(9) Uani 1 1 d . . .
C15 C 0.6304(3) 1.1352(3) 0.1801(2) 0.0434(9) Uani 1 1 d . . .
C16 C 0.7877(4) 0.8669(4) 0.4571(2) 0.0450(9) Uani 1 1 d . . .
C17 C 0.6864(4) 0.8706(4) 0.5082(2) 0.0486(10) Uani 1 1 d . . .
H7 H 0.5940 0.8793 0.4874 0.058 Uiso 1 1 calc R . .
C18 C 0.7181(4) 0.8616(4) 0.5893(2) 0.0493(10) Uani 1 1 d . . .
H8 H 0.6463 0.8632 0.6229 0.059 Uiso 1 1 calc R . .
C19 C 0.8519(4) 0.8502(3) 0.6231(2) 0.0457(9) Uani 1 1 d . . .
C20 C 0.9535(4) 0.8487(3) 0.5709(2) 0.0497(10) Uani 1 1 d . . .
H9 H 1.0464 0.8421 0.5917 0.060 Uiso 1 1 calc R . .
C21 C 0.9220(4) 0.8565(3) 0.4901(2) 0.0459(9) Uani 1 1 d . . .
H10 H 0.9934 0.8548 0.4562 0.055 Uiso 1 1 calc R . .
C22 C 0.8900(4) 0.8454(4) 0.7133(2) 0.0533(10) Uani 1 1 d . . .
C23 C 0.7675(4) 0.8008(4) 0.7518(2) 0.0610(12) Uani 1 1 d . . .
H11 H 0.6967 0.8592 0.7497 0.092 Uiso 1 1 calc R . .
H12 H 0.7974 0.7953 0.8086 0.092 Uiso 1 1 calc R . .
H13 H 0.7295 0.7189 0.7219 0.092 Uiso 1 1 calc R . .
C24 C 0.9519(6) 0.9733(5) 0.7563(3) 0.105(2) Uani 1 1 d . . .
H14 H 1.0263 1.0013 0.7276 0.157 Uiso 1 1 calc R . .
H15 H 0.9889 0.9696 0.8125 0.157 Uiso 1 1 calc R . .
H16 H 0.8804 1.0314 0.7567 0.157 Uiso 1 1 calc R . .
C25 C 1.0011(5) 0.7531(6) 0.7231(3) 0.0917(18) Uani 1 1 d . . .
H17 H 0.9629 0.6695 0.6966 0.138 Uiso 1 1 calc R . .
H18 H 1.0289 0.7541 0.7811 0.138 Uiso 1 1 calc R . .
H19 H 1.0815 0.7774 0.6977 0.138 Uiso 1 1 calc R . .
C26 C 0.9485(4) 0.7160(3) 0.0418(2) 0.0453(9) Uani 1 1 d . . .
C27 C 1.0811(4) 0.6911(4) 0.0680(2) 0.0520(10) Uani 1 1 d . . .
H20 H 1.1174 0.7155 0.1238 0.062 Uiso 1 1 calc R . .
C28 C 1.1611(4) 0.6304(4) 0.0134(2) 0.0560(11) Uani 1 1 d . . .
H49 H 1.2513 0.6125 0.0322 0.067 Uiso 1 1 calc R . .
C29 C 1.1113(4) 0.5964(4) -0.0673(2) 0.0571(11) Uani 1 1 d . . .
H22 H 1.1669 0.5557 -0.1045 0.069 Uiso 1 1 calc R . .
C30 C 0.9799(4) 0.6214(4) -0.0944(2) 0.0570(11) Uani 1 1 d . . .
H23 H 0.9444 0.5969 -0.1503 0.068 Uiso 1 1 calc R . .
C31 C 0.8992(4) 0.6824(3) -0.0403(2) 0.0502(10) Uani 1 1 d . . .
H24 H 0.8096 0.7012 -0.0597 0.060 Uiso 1 1 calc R . .
C32 C 0.5972(4) 1.2574(4) 0.1631(2) 0.0439(9) Uani 1 1 d . . .
C33 C 0.5155(4) 1.2644(4) 0.0896(2) 0.0478(10) Uani 1 1 d . . .
H25 H 0.4824 1.1909 0.0521 0.057 Uiso 1 1 calc R . .
C34 C 0.4835(4) 1.3786(4) 0.0720(2) 0.0525(10) Uani 1 1 d . . .
H26 H 0.4292 1.3821 0.0220 0.063 Uiso 1 1 calc R . .
C35 C 0.5288(4) 1.4874(4) 0.1255(2) 0.0539(11) Uani 1 1 d . . .
H27 H 0.5049 1.5648 0.1131 0.065 Uiso 1 1 calc R . .
C36 C 0.6100(4) 1.4813(4) 0.1980(2) 0.0499(10) Uani 1 1 d . . .
H28 H 0.6425 1.5551 0.2354 0.060 Uiso 1 1 calc R . .
C37 C 0.6433(4) 1.3673(4) 0.2156(2) 0.0459(9) Uani 1 1 d . . .
H29 H 0.6995 1.3646 0.2650 0.055 Uiso 1 1 calc R . .
C38 C 0.4127(4) 0.8535(4) 0.1528(3) 0.0662(12) Uani 1 1 d . . .
H30 H 0.3985 0.9246 0.1939 0.099 Uiso 1 1 calc R . .
H31 H 0.3317 0.7932 0.1438 0.099 Uiso 1 1 calc R . .
H32 H 0.4261 0.8815 0.1017 0.099 Uiso 1 1 calc R . .
C39 C 0.4002(4) 0.6962(4) 0.3254(3) 0.0698(13) Uani 1 1 d . . .
H33 H 0.4576 0.7164 0.2839 0.084 Uiso 1 1 calc R . .
H34 H 0.4622 0.6755 0.3710 0.084 Uiso 1 1 calc R . .
N1 N 0.6554(3) 0.9847(3) 0.26788(16) 0.0422(7) Uani 1 1 d . . .
N2 N 0.7723(3) 0.8069(3) 0.22813(17) 0.0453(8) Uani 1 1 d . . .
N3 N 0.7039(3) 0.9332(3) 0.13203(16) 0.0439(8) Uani 1 1 d . . .
B1 B 0.6569(4) 0.8768(4) 0.2006(2) 0.0453(11) Uani 1 1 d . . .
O1 O 0.5305(2) 0.7976(2) 0.18028(14) 0.0501(7) Uani 1 1 d . . .
Cl1 Cl 0.31529(13) 0.82743(12) 0.36183(7) 0.0781(4) Uani 1 1 d . . .
Cl2 Cl 0.28504(13) 0.56751(13) 0.28292(8) 0.0907(5) Uani 1 1 d . . .
Cl5 Cl 0.6326(4) 0.5198(2) 0.42374(18) 0.0926(13) Uani 0.531(6) 1 d P A 1
Cl6 Cl 0.8433(3) 0.3992(3) 0.50686(17) 0.0864(13) Uani 0.531(6) 1 d P A 1
C41 C 0.744(4) 0.511(2) 0.486(2) 0.27(2) Uani 0.531(6) 1 d P A 1
H37 H 0.7050 0.5369 0.5372 0.329 Uiso 0.531(6) 1 calc PR A 1
H38 H 0.8119 0.5802 0.4823 0.329 Uiso 0.531(6) 1 calc PR A 1
C42 C 0.9067(4) 0.7054(3) 0.3054(2) 0.0480(10) Uani 1 1 d . . .
H36 H 0.9466 0.6731 0.3507 0.058 Uiso 1 1 calc R . .
C43 C 0.5857(15) 0.4977(13) 0.4953(12) 0.145(7) Uani 0.469(6) 1 d PD . 2
H39 H 0.5914 0.4098 0.5003 0.174 Uiso 0.469(6) 1 calc PR A 2
H40 H 0.5769 0.4953 0.4357 0.174 Uiso 0.469(6) 1 calc PR A 2
C45 C 0.871(3) 0.467(2) 0.4833(18) 0.245(18) Uani 0.469(6) 1 d PD A 2
H46 H 0.9588 0.5156 0.5043 0.368 Uiso 0.469(6) 1 calc PR A 2
H47 H 0.8597 0.4515 0.4237 0.368 Uiso 0.469(6) 1 calc PR A 2
H48 H 0.8695 0.3878 0.5027 0.368 Uiso 0.469(6) 1 calc PR A 2
C46 C 0.7520(13) 0.5387(10) 0.5136(7) 0.063(4) Uani 0.469(6) 1 d PD A 2
H44 H 0.7639 0.6197 0.4959 0.075 Uiso 0.469(6) 1 calc PR A 2
H45 H 0.7731 0.5562 0.5737 0.075 Uiso 0.469(6) 1 calc PR A 2
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'
O O 0.0492 0.0322 '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
N1 C1 C15 118.9(3) . .
N1 C1 C2 105.7(3) . .
C15 C1 C2 134.6(3) . .
C3 C2 C1 107.6(3) . .
C3 C2 H1 126.2 . .
C1 C2 H1 126.2 . .
C2 C3 C4 108.7(3) . .
C2 C3 H2 125.7 . .
C4 C3 H2 125.7 . .
N1 C4 C3 106.3(3) . .
N1 C4 C5 118.7(3) . .
C3 C4 C5 133.7(3) . .
C6 C5 C4 118.4(3) . .
C6 C5 C16 121.5(3) . .
C4 C5 C16 119.4(3) . .
N2 C6 C5 118.9(3) . .
N2 C6 C42 105.6(3) . .
C5 C6 C42 134.8(3) . .
C42 C8 C9 108.8(3) . .
C42 C8 H35 125.6 . .
C9 C8 H35 125.6 . .
N2 C9 C10 118.1(3) . .
N2 C9 C8 105.1(3) . .
C10 C9 C8 135.8(3) . .
C11 C10 C9 119.0(3) . .
C11 C10 C26 118.8(3) . .
C9 C10 C26 121.6(3) . .
N3 C11 C10 119.5(3) . .
N3 C11 C12 105.4(3) . .
C10 C11 C12 133.5(3) . .
C13 C12 C11 108.9(3) . .
C13 C12 H5 125.5 . .
C11 C12 H5 125.5 . .
C12 C13 C14 108.1(3) . .
C12 C13 H6 125.9 . .
C14 C13 H6 125.9 . .
N3 C14 C15 120.1(3) . .
N3 C14 C13 105.6(3) . .
C15 C14 C13 132.8(4) . .
C1 C15 C14 117.5(3) . .
C1 C15 C32 122.7(3) . .
C14 C15 C32 119.4(3) . .
C17 C16 C21 118.0(3) . .
C17 C16 C5 120.8(3) . .
C21 C16 C5 121.3(3) . .
C16 C17 C18 120.7(3) . .
C16 C17 H7 119.6 . .
C18 C17 H7 119.6 . .
C17 C18 C19 122.0(3) . .
C17 C18 H8 119.0 . .
C19 C18 H8 119.0 . .
C18 C19 C20 116.5(3) . .
C18 C19 C22 122.8(3) . .
C20 C19 C22 120.6(3) . .
C21 C20 C19 121.6(3) . .
C21 C20 H9 119.2 . .
C19 C20 H9 119.2 . .
C20 C21 C16 121.2(3) . .
C20 C21 H10 119.4 . .
C16 C21 H10 119.4 . .
C23 C22 C24 111.8(4) . .
C23 C22 C19 112.2(3) . .
C24 C22 C19 108.1(3) . .
C23 C22 C25 106.7(3) . .
C24 C22 C25 108.0(4) . .
C19 C22 C25 110.0(3) . .
C22 C23 H11 109.5 . .
C22 C23 H12 109.5 . .
H11 C23 H12 109.5 . .
C22 C23 H13 109.5 . .
H11 C23 H13 109.5 . .
H12 C23 H13 109.5 . .
C22 C24 H14 109.5 . .
C22 C24 H15 109.5 . .
H14 C24 H15 109.5 . .
C22 C24 H16 109.5 . .
H14 C24 H16 109.5 . .
H15 C24 H16 109.5 . .
C22 C25 H17 109.5 . .
C22 C25 H18 109.5 . .
H17 C25 H18 109.5 . .
C22 C25 H19 109.5 . .
H17 C25 H19 109.5 . .
H18 C25 H19 109.5 . .
C27 C26 C31 118.6(3) . .
C27 C26 C10 121.5(3) . .
C31 C26 C10 119.9(3) . .
C26 C27 C28 120.4(4) . .
C26 C27 H20 119.8 . .
C28 C27 H20 119.8 . .
C29 C28 C27 120.6(4) . .
C29 C28 H49 119.7 . .
C27 C28 H49 119.7 . .
C28 C29 C30 119.6(4) . .
C28 C29 H22 120.2 . .
C30 C29 H22 120.2 . .
C29 C30 C31 120.2(4) . .
C29 C30 H23 119.9 . .
C31 C30 H23 119.9 . .
C26 C31 C30 120.4(4) . .
C26 C31 H24 119.8 . .
C30 C31 H24 119.8 . .
C37 C32 C33 117.7(3) . .
C37 C32 C15 123.2(3) . .
C33 C32 C15 119.0(3) . .
C34 C33 C32 120.1(4) . .
C34 C33 H25 119.9 . .
C32 C33 H25 119.9 . .
C35 C34 C33 121.5(4) . .
C35 C34 H26 119.3 . .
C33 C34 H26 119.3 . .
C34 C35 C36 118.8(4) . .
C34 C35 H27 120.6 . .
C36 C35 H27 120.6 . .
C37 C36 C35 119.9(4) . .
C37 C36 H28 120.0 . .
C35 C36 H28 120.0 . .
C32 C37 C36 121.9(3) . .
C32 C37 H29 119.0 . .
C36 C37 H29 119.0 . .
O1 C38 H30 109.5 . .
O1 C38 H31 109.5 . .
H30 C38 H31 109.5 . .
O1 C38 H32 109.5 . .
H30 C38 H32 109.5 . .
H31 C38 H32 109.5 . .
Cl2 C39 Cl1 112.4(2) . .
Cl2 C39 H33 109.1 . .
Cl1 C39 H33 109.1 . .
Cl2 C39 H34 109.1 . .
Cl1 C39 H34 109.1 . .
H33 C39 H34 107.9 . .
C4 N1 C1 111.2(3) . .
C4 N1 B1 123.2(3) . .
C1 N1 B1 125.6(3) . .
C6 N2 C9 111.9(3) . .
C6 N2 B1 123.5(3) . .
C9 N2 B1 124.6(3) . .
C14 N3 C11 111.5(3) . .
C14 N3 B1 124.8(3) . .
C11 N3 B1 123.2(3) . .
O1 B1 N2 110.7(3) . .
O1 B1 N1 115.0(3) . .
N2 B1 N1 105.4(3) . .
O1 B1 N3 115.2(3) . .
N2 B1 N3 105.3(3) . .
N1 B1 N3 104.4(3) . .
C38 O1 B1 116.1(3) . .
Cl5 C41 Cl6 135.1(18) . .
Cl5 C41 H37 103.4 . .
Cl6 C41 H37 103.4 . .
Cl5 C41 H38 103.4 . .
Cl6 C41 H38 103.4 . .
H37 C41 H38 105.2 . .
C8 C42 C6 108.1(3) . .
C8 C42 H36 125.9 . .
C6 C42 H36 125.9 . .
C46 C43 C43 158.3(15) . 2_666
C46 C43 H39 96.7 . .
C43 C43 H39 96.7 2_666 .
C46 C43 H40 96.7 . .
C43 C43 H40 96.7 2_666 .
H39 C43 H40 103.5 . .
C46 C45 H46 109.5 . .
C46 C45 H47 109.5 . .
H46 C45 H47 109.5 . .
C46 C45 H48 109.4 . .
H46 C45 H48 109.5 . .
H47 C45 H48 109.5 . .
C45 C46 C43 128.5(14) . .
C45 C46 H44 105.2 . .
C43 C46 H44 105.2 . .
C45 C46 H45 105.2 . .
C43 C46 H45 105.2 . .
H44 C46 H45 105.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.375(4) .
C1 C15 1.420(4) .
C1 C2 1.446(5) .
C2 C3 1.374(4) .
C2 H1 0.9500 .
C3 C4 1.420(5) .
C3 H2 0.9500 .
C4 N1 1.373(4) .
C4 C5 1.429(5) .
C5 C6 1.427(5) .
C5 C16 1.485(5) .
C6 N2 1.367(4) .
C6 C42 1.435(4) .
C8 C42 1.357(5) .
C8 C9 1.435(5) .
C8 H35 0.9500 .
C9 N2 1.367(4) .
C9 C10 1.418(5) .
C10 C11 1.412(5) .
C10 C26 1.486(5) .
C11 N3 1.377(4) .
C11 C12 1.433(5) .
C12 C13 1.356(5) .
C12 H5 0.9500 .
C13 C14 1.443(5) .
C13 H6 0.9500 .
C14 N3 1.370(4) .
C14 C15 1.421(5) .
C15 C32 1.472(5) .
C16 C17 1.383(4) .
C16 C21 1.389(5) .
C17 C18 1.385(5) .
C17 H7 0.9500 .
C18 C19 1.392(5) .
C18 H8 0.9500 .
C19 C20 1.399(5) .
C19 C22 1.530(5) .
C20 C21 1.378(5) .
C20 H9 0.9500 .
C21 H10 0.9500 .
C22 C23 1.519(5) .
C22 C24 1.520(6) .
C22 C25 1.553(5) .
C23 H11 0.9800 .
C23 H12 0.9800 .
C23 H13 0.9800 .
C24 H14 0.9800 .
C24 H15 0.9800 .
C24 H16 0.9800 .
C25 H17 0.9800 .
C25 H18 0.9800 .
C25 H19 0.9800 .
C26 C27 1.386(5) .
C26 C31 1.388(5) .
C27 C28 1.390(5) .
C27 H20 0.9500 .
C28 C29 1.367(5) .
C28 H49 0.9500 .
C29 C30 1.379(5) .
C29 H22 0.9500 .
C30 C31 1.389(5) .
C30 H23 0.9500 .
C31 H24 0.9500 .
C32 C37 1.385(5) .
C32 C33 1.410(5) .
C33 C34 1.387(5) .
C33 H25 0.9500 .
C34 C35 1.382(6) .
C34 H26 0.9500 .
C35 C36 1.392(5) .
C35 H27 0.9500 .
C36 C37 1.389(5) .
C36 H28 0.9500 .
C37 H29 0.9500 .
C38 O1 1.413(4) .
C38 H30 0.9800 .
C38 H31 0.9800 .
C38 H32 0.9800 .
C39 Cl2 1.746(5) .
C39 Cl1 1.769(4) .
C39 H33 0.9900 .
C39 H34 0.9900 .
N1 B1 1.495(5) .
N2 B1 1.486(5) .
N3 B1 1.502(5) .
B1 O1 1.439(5) .
Cl5 C41 1.44(4) .
Cl6 C41 1.68(3) .
C41 H37 0.9900 .
C41 H38 0.9900 .
C42 H36 0.9500 .
C43 C46 1.642(17) .
C43 C43 1.71(3) 2_666
C43 H39 0.9900 .
C43 H40 0.9900 .
C45 C46 1.537(16) .
C45 H46 0.9800 .
C45 H47 0.9800 .
C45 H48 0.9800 .
C46 H44 0.9900 .
C46 H45 0.9900 .
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
N1 C1 C2 C3 4.2(4) .
C15 C1 C2 C3 -164.3(4) .
C1 C2 C3 C4 -0.2(4) .
C2 C3 C4 N1 -3.9(4) .
C2 C3 C4 C5 162.8(4) .
N1 C4 C5 C6 8.5(5) .
C3 C4 C5 C6 -156.9(4) .
N1 C4 C5 C16 179.4(3) .
C3 C4 C5 C16 14.0(6) .
C4 C5 C6 N2 -8.2(5) .
C16 C5 C6 N2 -178.9(3) .
C4 C5 C6 C42 160.0(4) .
C16 C5 C6 C42 -10.7(7) .
C42 C8 C9 N2 -4.3(4) .
C42 C8 C9 C10 163.5(5) .
N2 C9 C10 C11 7.2(6) .
C8 C9 C10 C11 -159.4(4) .
N2 C9 C10 C26 178.5(3) .
C8 C9 C10 C26 11.8(7) .
C9 C10 C11 N3 -10.3(6) .
C26 C10 C11 N3 178.2(3) .
C9 C10 C11 C12 152.7(4) .
C26 C10 C11 C12 -18.8(7) .
N3 C11 C12 C13 4.3(4) .
C10 C11 C12 C13 -160.3(4) .
C11 C12 C13 C14 -0.6(4) .
C12 C13 C14 N3 -3.3(4) .
C12 C13 C14 C15 162.4(4) .
N1 C1 C15 C14 -9.3(5) .
C2 C1 C15 C14 158.1(4) .
N1 C1 C15 C32 177.6(3) .
C2 C1 C15 C32 -15.0(6) .
N3 C14 C15 C1 11.3(5) .
C13 C14 C15 C1 -152.7(4) .
N3 C14 C15 C32 -175.4(3) .
C13 C14 C15 C32 20.6(6) .
C6 C5 C16 C17 -134.2(4) .
C4 C5 C16 C17 55.2(5) .
C6 C5 C16 C21 46.4(5) .
C4 C5 C16 C21 -124.2(4) .
C21 C16 C17 C18 -1.3(6) .
C5 C16 C17 C18 179.3(4) .
C16 C17 C18 C19 0.9(6) .
C17 C18 C19 C20 0.2(6) .
C17 C18 C19 C22 177.5(4) .
C18 C19 C20 C21 -0.7(6) .
C22 C19 C20 C21 -178.1(4) .
C19 C20 C21 C16 0.3(6) .
C17 C16 C21 C20 0.7(6) .
C5 C16 C21 C20 -179.9(4) .
C18 C19 C22 C23 23.9(5) .
C20 C19 C22 C23 -158.8(4) .
C18 C19 C22 C24 -99.8(5) .
C20 C19 C22 C24 77.4(5) .
C18 C19 C22 C25 142.6(4) .
C20 C19 C22 C25 -40.2(5) .
C11 C10 C26 C27 131.1(4) .
C9 C10 C26 C27 -40.2(6) .
C11 C10 C26 C31 -49.5(5) .
C9 C10 C26 C31 139.2(4) .
C31 C26 C27 C28 -1.8(6) .
C10 C26 C27 C28 177.6(4) .
C26 C27 C28 C29 1.1(6) .
C27 C28 C29 C30 -0.6(6) .
C28 C29 C30 C31 0.9(6) .
C27 C26 C31 C30 2.0(6) .
C10 C26 C31 C30 -177.4(4) .
C29 C30 C31 C26 -1.6(6) .
C1 C15 C32 C37 42.4(5) .
C14 C15 C32 C37 -130.5(4) .
C1 C15 C32 C33 -138.2(4) .
C14 C15 C32 C33 48.9(5) .
C37 C32 C33 C34 -0.2(5) .
C15 C32 C33 C34 -179.6(3) .
C32 C33 C34 C35 -0.6(5) .
C33 C34 C35 C36 1.0(6) .
C34 C35 C36 C37 -0.4(5) .
C33 C32 C37 C36 0.8(5) .
C15 C32 C37 C36 -179.8(3) .
C35 C36 C37 C32 -0.5(5) .
C3 C4 N1 C1 6.8(4) .
C5 C4 N1 C1 -162.2(3) .
C3 C4 N1 B1 -174.5(3) .
C5 C4 N1 B1 16.5(5) .
C15 C1 N1 C4 163.8(3) .
C2 C1 N1 C4 -6.9(4) .
C15 C1 N1 B1 -14.9(5) .
C2 C1 N1 B1 174.4(3) .
C5 C6 N2 C9 164.6(3) .
C42 C6 N2 C9 -6.7(4) .
C5 C6 N2 B1 -17.4(6) .
C42 C6 N2 B1 171.3(4) .
C10 C9 N2 C6 -163.5(4) .
C8 C9 N2 C6 6.9(4) .
C10 C9 N2 B1 18.5(6) .
C8 C9 N2 B1 -171.1(4) .
C15 C14 N3 C11 -161.6(3) .
C13 C14 N3 C11 6.2(4) .
C15 C14 N3 B1 10.5(5) .
C13 C14 N3 B1 178.4(3) .
C10 C11 N3 C14 160.6(3) .
C12 C11 N3 C14 -6.6(4) .
C10 C11 N3 B1 -11.7(5) .
C12 C11 N3 B1 -178.9(3) .
C6 N2 B1 O1 -88.1(4) .
C9 N2 B1 O1 89.7(4) .
C6 N2 B1 N1 36.8(5) .
C9 N2 B1 N1 -145.4(3) .
C6 N2 B1 N3 146.8(3) .
C9 N2 B1 N3 -35.4(5) .
C4 N1 B1 O1 85.8(4) .
C1 N1 B1 O1 -95.6(4) .
C4 N1 B1 N2 -36.3(4) .
C1 N1 B1 N2 142.2(3) .
C4 N1 B1 N3 -147.0(3) .
C1 N1 B1 N3 31.6(5) .
C14 N3 B1 O1 98.0(4) .
C11 N3 B1 O1 -90.8(4) .
C14 N3 B1 N2 -139.8(3) .
C11 N3 B1 N2 31.5(5) .
C14 N3 B1 N1 -29.1(5) .
C11 N3 B1 N1 142.2(3) .
N2 B1 O1 C38 -179.7(3) .
N1 B1 O1 C38 61.0(4) .
N3 B1 O1 C38 -60.4(4) .
C9 C8 C42 C6 0.4(5) .
N2 C6 C42 C8 3.7(4) .
C5 C6 C42 C8 -165.6(4) .
C43 C43 C46 C45 169(5) 2_666
