#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/16/7211626.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_7211626
loop_
_publ_author_name
'Garcia, Thelma Y.'
'Olmstead, Marilyn M.'
'Fettinger, James C.'
'Balch, Alan L.'
_publ_section_title
;
 Crystallization of chloroindium(iii)octaethylporphyrin into a clamshell
 motif to engulf guest molecules
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              866
_journal_paper_doi               10.1039/b911180h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         '(C36 H44 Cl In N4), 1.5(C5 H5 N)'
_chemical_formula_sum            'C43.5 H51.5 Cl In N5.5'
_chemical_formula_weight         801.67
_chemical_name_common
;
chloro-2,3,7,8,12,13,17,18-octaethylporphyrinato-indium(iii)
1.5 pyridine solvate
;
_chemical_name_systematic
;
chloro-2,3,7,8,12,13,17,18-octaethylporphyrinato-indium(III)
1.5 pyridine solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.654(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4911(14)
_cell_length_b                   19.0068(19)
_cell_length_c                   15.2475(15)
_cell_measurement_reflns_used    9156
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.8
_cell_volume                     3865.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'Apex2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       ω
_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  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62976
_diffrn_reflns_theta_full        31.61
_diffrn_reflns_theta_max         31.61
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         9.784
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         12884
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1063P)²+8.4911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                7794
_reflns_number_total             12884
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b911180h.txt
_cod_data_source_block           tg66
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C43.50 H51.50 Cl In N5.50'
_cod_database_code               7211626
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.03481(2) 0.199928(15) 0.424121(17) 0.01304(9) Uani 1 1 d . . .
Cl1 Cl 0.03431(8) 0.32683(5) 0.42261(7) 0.01840(19) Uani 1 1 d . . .
N1 N 0.1466(3) 0.17072(19) 0.3445(2) 0.0157(7) Uani 1 1 d . . .
N2 N -0.0737(3) 0.17026(19) 0.3130(2) 0.0151(7) Uani 1 1 d . A .
N3 N 0.1444(3) 0.17487(18) 0.5366(2) 0.0147(7) Uani 1 1 d . . .
N4 N -0.0769(3) 0.17188(18) 0.5051(2) 0.0136(6) Uani 1 1 d . . .
C1 C 0.1319(3) 0.1652(2) 0.2538(3) 0.0151(8) Uani 1 1 d . . .
C2 C 0.2283(3) 0.1606(2) 0.2231(3) 0.0155(8) Uani 1 1 d . . .
C3 C 0.3002(3) 0.1629(2) 0.2969(3) 0.0163(8) Uani 1 1 d . . .
C4 C 0.2481(3) 0.1693(2) 0.3730(3) 0.0156(8) Uani 1 1 d . . .
C5 C 0.2931(3) 0.1714(2) 0.4618(3) 0.0171(8) Uani 1 1 d . . .
H5 H 0.3643 0.1724 0.4719 0.021 Uiso 1 1 calc R . .
C6 C 0.2460(3) 0.1722(2) 0.5376(3) 0.0166(8) Uani 1 1 d . . .
C7 C 0.2954(3) 0.1669(2) 0.6286(3) 0.0162(8) Uani 1 1 d . . .
C8 C 0.2217(3) 0.1645(2) 0.6807(3) 0.0164(8) Uani 1 1 d . . .
C9 C 0.1262(3) 0.1698(2) 0.6231(3) 0.0136(7) Uani 1 1 d . . .
C10 C 0.0321(3) 0.1678(2) 0.6496(3) 0.0137(7) Uani 1 1 d . . .
H10 H 0.0312 0.1670 0.7118 0.016 Uiso 1 1 calc R . .
C11 C -0.0616(3) 0.1668(2) 0.5955(3) 0.0139(7) Uani 1 1 d . . .
C12 C -0.1574(3) 0.1573(2) 0.6258(3) 0.0161(8) Uani 1 1 d . . .
C13 C -0.2282(3) 0.1557(2) 0.5522(3) 0.0172(8) Uani 1 1 d . . .
C14 C -0.1770(3) 0.1653(2) 0.4759(3) 0.0161(8) Uani 1 1 d . . .
C15 C -0.2228(3) 0.1670(2) 0.3876(3) 0.0175(8) Uani 1 1 d . . .
H15 H -0.2940 0.1670 0.3777 0.021 Uiso 1 1 calc R . .
C16 C -0.1755(3) 0.1688(2) 0.3121(3) 0.0175(8) Uani 1 1 d . A .
C17 C -0.2250(3) 0.1663(3) 0.2210(3) 0.0210(9) Uani 1 1 d . . .
C18 C -0.1509(3) 0.1626(2) 0.1686(3) 0.0182(8) Uani 1 1 d . A .
C19 C -0.0569(3) 0.1658(2) 0.2270(3) 0.0185(8) Uani 1 1 d . . .
C20 C 0.0383(3) 0.1643(2) 0.2003(3) 0.0156(8) Uani 1 1 d . A .
H20 H 0.0392 0.1625 0.1382 0.019 Uiso 1 1 calc R . .
C21 C 0.2428(3) 0.1528(2) 0.1283(3) 0.0192(8) Uani 1 1 d . . .
H21A H 0.3109 0.1692 0.1216 0.023 Uiso 1 1 calc R . .
H21B H 0.1938 0.1831 0.0909 0.023 Uiso 1 1 calc R . .
C22 C 0.2296(4) 0.0763(3) 0.0951(3) 0.0273(10) Uani 1 1 d . . .
H22A H 0.2434 0.0736 0.0339 0.041 Uiso 1 1 calc R . .
H22B H 0.1606 0.0610 0.0972 0.041 Uiso 1 1 calc R . .
H22C H 0.2763 0.0458 0.1330 0.041 Uiso 1 1 calc R . .
C23 C 0.4111(3) 0.1571(3) 0.3014(3) 0.0218(9) Uani 1 1 d . . .
H23A H 0.4440 0.1892 0.3481 0.026 Uiso 1 1 calc R . .
H23B H 0.4300 0.1724 0.2441 0.026 Uiso 1 1 calc R . .
C24 C 0.4489(4) 0.0826(3) 0.3214(4) 0.0344(12) Uani 1 1 d . . .
H24A H 0.5218 0.0813 0.3231 0.052 Uiso 1 1 calc R . .
H24B H 0.4170 0.0507 0.2751 0.052 Uiso 1 1 calc R . .
H24C H 0.4323 0.0677 0.3790 0.052 Uiso 1 1 calc R . .
C25 C 0.4062(3) 0.1619(3) 0.6576(3) 0.0216(9) Uani 1 1 d . . .
H25A H 0.4235 0.1849 0.7162 0.026 Uiso 1 1 calc R . .
H25B H 0.4412 0.1875 0.6148 0.026 Uiso 1 1 calc R . .
C26 C 0.4427(4) 0.0854(3) 0.6641(4) 0.0310(11) Uani 1 1 d . . .
H26A H 0.5157 0.0845 0.6811 0.047 Uiso 1 1 calc R . .
H26B H 0.4247 0.0622 0.6065 0.047 Uiso 1 1 calc R . .
H26C H 0.4111 0.0605 0.7090 0.047 Uiso 1 1 calc R . .
C27 C 0.2323(3) 0.1543(2) 0.7790(3) 0.0193(8) Uani 1 1 d . . .
H27A H 0.1862 0.1870 0.8035 0.023 Uiso 1 1 calc R . .
H27B H 0.3016 0.1664 0.8059 0.023 Uiso 1 1 calc R . .
C28 C 0.2091(4) 0.0787(3) 0.8046(3) 0.0265(10) Uani 1 1 d . . .
H28A H 0.1401 0.0669 0.7793 0.040 Uiso 1 1 calc R . .
H28B H 0.2171 0.0748 0.8694 0.040 Uiso 1 1 calc R . .
H28C H 0.2554 0.0463 0.7816 0.040 Uiso 1 1 calc R . .
C29 C -0.1698(3) 0.1478(2) 0.7209(3) 0.0200(8) Uani 1 1 d . . .
H29A H -0.2386 0.1618 0.7287 0.024 Uiso 1 1 calc R . .
H29B H -0.1224 0.1793 0.7582 0.024 Uiso 1 1 calc R . .
C30 C -0.1511(4) 0.0711(3) 0.7528(3) 0.0318(11) Uani 1 1 d . . .
H30A H -0.1622 0.0672 0.8147 0.048 Uiso 1 1 calc R . .
H30B H -0.0819 0.0578 0.7483 0.048 Uiso 1 1 calc R . .
H30C H -0.1974 0.0397 0.7157 0.048 Uiso 1 1 calc R . .
C31 C -0.3384(3) 0.1402(3) 0.5464(3) 0.0238(10) Uani 1 1 d . . .
H31A H -0.3767 0.1701 0.5000 0.029 Uiso 1 1 calc R . .
H31B H -0.3607 0.1514 0.6037 0.029 Uiso 1 1 calc R . .
C32 C -0.3594(4) 0.0617(3) 0.5236(4) 0.0373(13) Uani 1 1 d . . .
H32A H -0.4310 0.0520 0.5221 0.056 Uiso 1 1 calc R . .
H32B H -0.3203 0.0322 0.5688 0.056 Uiso 1 1 calc R . .
H32C H -0.3403 0.0513 0.4655 0.056 Uiso 1 1 calc R . .
C33A C -0.3370(4) 0.1699(3) 0.1914(3) 0.0189(11) Uiso 0.883(11) 1 d PDU A 1
H33A H -0.3511 0.2039 0.1419 0.023 Uiso 0.883(11) 1 calc PR A 1
H33B H -0.3696 0.1877 0.2411 0.023 Uiso 0.883(11) 1 calc PR A 1
C34A C -0.3825(4) 0.0989(3) 0.1615(4) 0.0289(14) Uiso 0.883(11) 1 d PDU A 1
H34A H -0.4556 0.1034 0.1484 0.043 Uiso 0.883(11) 1 calc PR A 1
H34B H -0.3649 0.0642 0.2088 0.043 Uiso 0.883(11) 1 calc PR A 1
H34C H -0.3563 0.0836 0.1081 0.043 Uiso 0.883(11) 1 calc PR A 1
C33B C -0.326(2) 0.1316(15) 0.188(2) 0.007(7) Uiso 0.117(11) 1 d PDU A 2
H33C H -0.3251 0.1041 0.1328 0.009 Uiso 0.117(11) 1 calc PR A 2
H33D H -0.3499 0.1015 0.2335 0.009 Uiso 0.117(11) 1 calc PR A 2
C34B C -0.387(3) 0.1988(17) 0.171(3) 0.022(9) Uiso 0.117(11) 1 d PDU A 2
H34D H -0.4568 0.1871 0.1479 0.033 Uiso 0.117(11) 1 calc PR A 2
H34E H -0.3589 0.2280 0.1280 0.033 Uiso 0.117(11) 1 calc PR A 2
H34F H -0.3847 0.2248 0.2270 0.033 Uiso 0.117(11) 1 calc PR A 2
C35 C -0.1630(4) 0.1554(3) 0.0696(3) 0.0223(9) Uani 1 1 d . . .
H35A H -0.1149 0.1871 0.0462 0.027 Uiso 1 1 calc R A .
H35B H -0.2315 0.1702 0.0437 0.027 Uiso 1 1 calc R . .
C36 C -0.1454(4) 0.0800(3) 0.0412(3) 0.0314(12) Uani 1 1 d . A .
H36A H -0.1489 0.0782 -0.0235 0.047 Uiso 1 1 calc R . .
H36B H -0.1968 0.0492 0.0594 0.047 Uiso 1 1 calc R . .
H36C H -0.0790 0.0643 0.0693 0.047 Uiso 1 1 calc R . .
C37 C 0.0799(8) 0.0155(3) 0.4572(6) 0.065(2) Uani 1 1 d . . .
H36D H 0.1358 0.0257 0.4282 0.078 Uiso 1 1 calc R . .
C38 C 0.0927(8) 0.0040(4) 0.5465(7) 0.077(3) Uani 1 1 d . . .
H37 H 0.1577 0.0071 0.5802 0.093 Uiso 1 1 calc R . .
C39 C 0.0112(9) -0.0121(4) 0.5881(5) 0.066(2) Uani 1 1 d . . .
H38 H 0.0211 -0.0209 0.6501 0.079 Uiso 1 1 calc R . .
C40 C 0.4565(6) 0.1613(4) 0.9568(4) 0.0502(17) Uani 1 1 d . . .
H39 H 0.4022 0.1796 0.9829 0.060 Uiso 1 1 calc R . .
C41 C 0.4572(5) 0.0911(3) 0.9386(4) 0.0406(14) Uani 1 1 d . . .
H40 H 0.4039 0.0618 0.9512 0.049 Uiso 1 1 calc R . .
C42 C 0.5351(5) 0.0629(3) 0.9021(5) 0.0425(14) Uani 1 1 d . . .
H41 H 0.5366 0.0142 0.8885 0.051 Uiso 1 1 calc R . .
C43 C 0.6104(5) 0.1066(4) 0.8858(5) 0.0472(16) Uani 1 1 d . . .
H42 H 0.6664 0.0888 0.8617 0.057 Uiso 1 1 calc R . .
C44 C 0.6037(6) 0.1769(4) 0.9051(5) 0.063(3) Uani 1 1 d . . .
H43 H 0.6559 0.2072 0.8929 0.076 Uiso 1 1 calc R . .
N5 N 0.5269(5) 0.2051(3) 0.9403(5) 0.062(2) Uani 1 1 d . . .
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'
In In -0.7276 1.3100 '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
N3 In1 N2 151.90(14) .
N3 In1 N1 86.34(13) .
N2 In1 N1 86.51(14) .
N3 In1 N4 86.79(13) .
N2 In1 N4 86.26(13) .
N1 In1 N4 150.68(13) .
N3 In1 Cl1 103.32(10) .
N2 In1 Cl1 104.78(10) .
N1 In1 Cl1 104.73(10) .
N4 In1 Cl1 104.58(10) .
C1 N1 C4 107.8(3) .
C1 N1 In1 125.6(3) .
C4 N1 In1 125.3(3) .
C19 N2 C16 107.4(3) .
C19 N2 In1 125.7(3) .
C16 N2 In1 125.3(3) .
C6 N3 C9 108.0(3) .
C6 N3 In1 125.9(3) .
C9 N3 In1 125.4(3) .
C14 N4 C11 108.4(3) .
C14 N4 In1 125.4(3) .
C11 N4 In1 125.7(3) .
N1 C1 C20 124.9(4) .
N1 C1 C2 109.2(4) .
C20 C1 C2 125.9(4) .
C3 C2 C1 107.0(3) .
C3 C2 C21 128.1(4) .
C1 C2 C21 124.9(4) .
C2 C3 C4 106.8(4) .
C2 C3 C23 128.1(4) .
C4 C3 C23 125.0(4) .
N1 C4 C5 125.0(4) .
N1 C4 C3 109.2(4) .
C5 C4 C3 125.8(4) .
C4 C5 C6 127.9(4) .
C4 C5 H5 116.1 .
C6 C5 H5 116.1 .
N3 C6 C5 124.7(4) .
N3 C6 C7 109.2(4) .
C5 C6 C7 126.0(4) .
C8 C7 C6 106.8(4) .
C8 C7 C25 127.5(4) .
C6 C7 C25 125.7(4) .
C7 C8 C9 107.7(4) .
C7 C8 C27 128.3(4) .
C9 C8 C27 124.0(4) .
N3 C9 C10 125.6(4) .
N3 C9 C8 108.3(3) .
C10 C9 C8 126.0(4) .
C9 C10 C11 127.7(4) .
C9 C10 H10 116.2 .
C11 C10 H10 116.2 .
N4 C11 C10 125.4(4) .
N4 C11 C12 108.9(4) .
C10 C11 C12 125.7(4) .
C13 C12 C11 106.9(4) .
C13 C12 C29 129.0(4) .
C11 C12 C29 124.0(4) .
C12 C13 C14 107.3(4) .
C12 C13 C31 128.2(4) .
C14 C13 C31 124.2(4) .
N4 C14 C15 125.9(4) .
N4 C14 C13 108.5(4) .
C15 C14 C13 125.6(4) .
C14 C15 C16 127.3(4) .
C14 C15 H15 116.4 .
C16 C15 H15 116.4 .
N2 C16 C15 124.9(4) .
N2 C16 C17 109.1(4) .
C15 C16 C17 126.0(4) .
C18 C17 C16 106.8(4) .
C18 C17 C33A 127.7(4) .
C16 C17 C33A 125.5(4) .
C18 C17 C33B 118.4(12) .
C16 C17 C33B 126.1(12) .
C17 C18 C19 106.8(4) .
C17 C18 C35 127.8(4) .
C19 C18 C35 125.5(4) .
N2 C19 C20 124.7(4) .
N2 C19 C18 109.8(4) .
C20 C19 C18 125.5(4) .
C1 C20 C19 128.1(4) .
C1 C20 H20 116.0 .
C19 C20 H20 116.0 .
C2 C21 C22 112.7(4) .
C2 C21 H21A 109.0 .
C22 C21 H21A 109.0 .
C2 C21 H21B 109.0 .
C22 C21 H21B 109.0 .
H21A C21 H21B 107.8 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C3 C23 C24 112.5(4) .
C3 C23 H23A 109.1 .
C24 C23 H23A 109.1 .
C3 C23 H23B 109.1 .
C24 C23 H23B 109.1 .
H23A C23 H23B 107.8 .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C7 C25 C26 112.1(4) .
C7 C25 H25A 109.2 .
C26 C25 H25A 109.2 .
C7 C25 H25B 109.2 .
C26 C25 H25B 109.2 .
H25A C25 H25B 107.9 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C8 C27 C28 112.5(4) .
C8 C27 H27A 109.1 .
C28 C27 H27A 109.1 .
C8 C27 H27B 109.1 .
C28 C27 H27B 109.1 .
H27A C27 H27B 107.8 .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C12 C29 C30 112.5(4) .
C12 C29 H29A 109.1 .
C30 C29 H29A 109.1 .
C12 C29 H29B 109.1 .
C30 C29 H29B 109.1 .
H29A C29 H29B 107.8 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C13 C31 C32 110.4(4) .
C13 C31 H31A 109.6 .
C32 C31 H31A 109.6 .
C13 C31 H31B 109.6 .
C32 C31 H31B 109.6 .
H31A C31 H31B 108.1 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C17 C33A C34A 112.9(4) .
C17 C33A H33A 109.0 .
C34A C33A H33A 109.0 .
C17 C33A H33B 109.0 .
C34A C33A H33B 109.0 .
H33A C33A H33B 107.8 .
C34B C33B C17 97(2) .
C34B C33B H33C 112.3 .
C17 C33B H33C 112.3 .
C34B C33B H33D 112.3 .
C17 C33B H33D 112.3 .
H33C C33B H33D 109.9 .
C33B C34B H34D 109.5 .
C33B C34B H34E 109.5 .
H34D C34B H34E 109.5 .
C33B C34B H34F 109.5 .
H34D C34B H34F 109.5 .
H34E C34B H34F 109.5 .
C18 C35 C36 111.9(4) .
C18 C35 H35A 109.2 .
C36 C35 H35A 109.2 .
C18 C35 H35B 109.2 .
C36 C35 H35B 109.2 .
H35A C35 H35B 107.9 .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C39 C37 C38 118.9(8) 3_556
C39 C37 H36D 120.5 3_556
C38 C37 H36D 120.5 .
C37 C38 C39 120.2(10) .
C37 C38 H37 119.9 .
C39 C38 H37 119.9 .
C37 C39 C38 120.8(8) 3_556
C37 C39 H38 119.6 3_556
C38 C39 H38 119.6 .
N5 C40 C41 123.6(7) .
N5 C40 H39 118.2 .
C41 C40 H39 118.2 .
C40 C41 C42 119.6(6) .
C40 C41 H40 120.2 .
C42 C41 H40 120.2 .
C43 C42 C41 118.3(6) .
C43 C42 H41 120.8 .
C41 C42 H41 120.8 .
C42 C43 C44 118.6(7) .
C42 C43 H42 120.7 .
C44 C43 H42 120.7 .
N5 C44 C43 123.5(7) .
N5 C44 H43 118.3 .
C43 C44 H43 118.3 .
C40 N5 C44 116.4(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 N3 2.143(4) .
In1 N2 2.142(3) .
In1 N1 2.147(3) .
In1 N4 2.154(3) .
In1 Cl1 2.4121(11) .
N1 C1 1.370(5) .
N1 C4 1.372(5) .
N2 C19 1.366(5) .
N2 C16 1.372(5) .
N3 C6 1.369(5) .
N3 C9 1.380(5) .
N4 C14 1.363(5) .
N4 C11 1.366(5) .
C1 C20 1.396(6) .
C1 C2 1.450(6) .
C2 C3 1.371(6) .
C2 C21 1.496(6) .
C3 C4 1.451(6) .
C3 C23 1.490(6) .
C4 C5 1.399(6) .
C5 C6 1.401(6) .
C5 H5 0.9500 .
C6 C7 1.450(6) .
C7 C8 1.365(6) .
C7 C25 1.496(6) .
C8 C9 1.450(6) .
C8 C27 1.496(6) .
C9 C10 1.390(6) .
C10 C11 1.402(6) .
C10 H10 0.9500 .
C11 C12 1.448(6) .
C12 C13 1.359(6) .
C12 C29 1.496(6) .
C13 C14 1.452(6) .
C13 C31 1.504(6) .
C14 C15 1.394(6) .
C15 C16 1.398(6) .
C15 H15 0.9500 .
C16 C17 1.447(6) .
C17 C18 1.373(6) .
C17 C33A 1.513(7) .
C17 C33B 1.53(3) .
C18 C19 1.436(6) .
C18 C35 1.500(6) .
C19 C20 1.405(6) .
C20 H20 0.9500 .
C21 C22 1.540(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.521(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.534(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.534(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.546(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.548(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33A C34A 1.523(8) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C33B C34B 1.52(2) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C35 C36 1.526(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C39 1.318(14) 3_556
C37 C38 1.363(12) .
C37 H36D 0.9500 .
C38 C39 1.383(12) .
C38 H37 0.9500 .
C39 C37 1.318(14) 3_556
C39 H38 0.9500 .
C40 N5 1.316(10) .
C40 C41 1.364(9) .
C40 H39 0.9500 .
C41 C42 1.371(9) .
C41 H40 0.9500 .
C42 C43 1.364(9) .
C42 H41 0.9500 .
C43 C44 1.373(11) .
C43 H42 0.9500 .
C44 N5 1.348(12) .
C44 H43 0.9500 .
