#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:45:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180447 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/16/7211627.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_7211627
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, 0.5(C4 H8 O2), C6 H6'
_chemical_formula_sum            'C44 H54 Cl In N4 O'
_chemical_formula_weight         805.18
_chemical_name_common            In(OEP)Cl$.!0.5dioxane$.!benzene
_chemical_name_systematic
;
?
;
_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                 98.266(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6661(17)
_cell_length_b                   19.255(2)
_cell_length_c                   15.2555(19)
_cell_measurement_reflns_used    8641
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.15
_cell_volume                     3972.6(8)
_computing_cell_refinement       'SAINT 7.16 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'SAINT 7.16 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 5.1, 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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_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  0.110
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19636
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.538
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         9155
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0571
_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)+(0.0983P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                6496
_reflns_number_total             9155
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b911180h.txt
_cod_data_source_block           tg02f
_cod_original_cell_volume        3972.6(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7211627
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
In1 In 0.02858(3) 0.195170(16) 0.42756(2) 0.01402(12) Uani 1 1 d .
Cl1 Cl 0.02762(12) 0.32243(5) 0.42437(9) 0.0195(3) Uani 1 1 d .
N1 N 0.1397(4) 0.1696(2) 0.3474(3) 0.0149(11) Uani 1 1 d .
N2 N -0.0796(4) 0.1697(2) 0.3164(3) 0.0159(10) Uani 1 1 d .
N3 N 0.1378(4) 0.1761(2) 0.5401(3) 0.0136(10) Uani 1 1 d .
N4 N -0.0835(3) 0.1746(2) 0.5096(3) 0.0134(10) Uani 1 1 d .
C1 C 0.1245(4) 0.1644(3) 0.2556(3) 0.0163(10) Uani 1 1 d U
C2 C 0.2196(4) 0.1600(3) 0.2250(3) 0.0172(9) Uani 1 1 d U
C3 C 0.2903(4) 0.1628(3) 0.2978(3) 0.0175(9) Uani 1 1 d U
C4 C 0.2399(4) 0.1687(3) 0.3751(3) 0.0165(10) Uani 1 1 d U
C5 C 0.2837(4) 0.1712(2) 0.4645(3) 0.0169(10) Uani 1 1 d U
H5 H 0.3539 0.1722 0.4746 0.020 Uiso 1 1 calc R
C6 C 0.2369(4) 0.1725(3) 0.5402(3) 0.0150(10) Uani 1 1 d U
C7 C 0.2854(4) 0.1664(3) 0.6315(3) 0.0152(9) Uani 1 1 d U
C8 C 0.2133(4) 0.1658(3) 0.6841(3) 0.0147(9) Uani 1 1 d U
C9 C 0.1183(4) 0.1712(3) 0.6273(3) 0.0149(10) Uani 1 1 d U
C10 C 0.0258(4) 0.1711(2) 0.6537(3) 0.0125(9) Uani 1 1 d U
H10 H 0.0252 0.1722 0.7159 0.015 Uiso 1 1 calc R
C11 C -0.0679(4) 0.1696(3) 0.6012(3) 0.0145(10) Uani 1 1 d U
C12 C -0.1635(4) 0.1589(3) 0.6301(3) 0.0171(10) Uani 1 1 d U
C13 C -0.2332(4) 0.1575(3) 0.5571(3) 0.0191(9) Uani 1 1 d U
C14 C -0.1818(5) 0.1678(3) 0.4815(4) 0.0166(10) Uani 1 1 d U
C15 C -0.2262(4) 0.1680(3) 0.3922(4) 0.0205(10) Uani 1 1 d U
H15 H -0.2964 0.1675 0.3823 0.025 Uiso 1 1 calc R
C16 C -0.1791(5) 0.1689(3) 0.3158(4) 0.0216(11) Uani 1 1 d U
C17 C -0.2287(5) 0.1654(3) 0.2244(4) 0.0261(10) Uani 1 1 d U
C18 C -0.1549(5) 0.1618(3) 0.1730(3) 0.0213(10) Uani 1 1 d U
C19 C -0.0630(4) 0.1650(3) 0.2299(3) 0.0165(10) Uani 1 1 d U
C20 C 0.0312(4) 0.1627(2) 0.2036(3) 0.0182(10) Uani 1 1 d U
H20 H 0.0318 0.1596 0.1416 0.022 Uiso 1 1 calc R
C21 C 0.2339(4) 0.1527(3) 0.1293(3) 0.0186(11) Uani 1 1 d U
H21A H 0.3004 0.1700 0.1219 0.022 Uiso 1 1 calc R
H21B H 0.1844 0.1818 0.0923 0.022 Uiso 1 1 calc R
C22 C 0.2233(5) 0.0767(3) 0.0966(4) 0.0267(13) Uani 1 1 d U
H22A H 0.2329 0.0746 0.0342 0.040 Uiso 1 1 calc R
H22B H 0.1571 0.0595 0.1027 0.040 Uiso 1 1 calc R
H22C H 0.2732 0.0478 0.1320 0.040 Uiso 1 1 calc R
C23 C 0.4002(4) 0.1574(3) 0.3013(3) 0.0228(11) Uani 1 1 d U
H23A H 0.4322 0.1917 0.3447 0.027 Uiso 1 1 calc R
H23B H 0.4177 0.1698 0.2426 0.027 Uiso 1 1 calc R
C24 C 0.4411(5) 0.0860(3) 0.3268(4) 0.0348(15) Uani 1 1 d U
H24A H 0.5134 0.0870 0.3316 0.052 Uiso 1 1 calc R
H24B H 0.4145 0.0524 0.2813 0.052 Uiso 1 1 calc R
H24C H 0.4219 0.0724 0.3838 0.052 Uiso 1 1 calc R
C25 C 0.3952(4) 0.1594(3) 0.6593(3) 0.0201(11) Uani 1 1 d U
H25A H 0.4128 0.1786 0.7197 0.024 Uiso 1 1 calc R
H25B H 0.4302 0.1871 0.6188 0.024 Uiso 1 1 calc R
C26 C 0.4303(5) 0.0839(3) 0.6585(4) 0.0311(14) Uani 1 1 d U
H26A H 0.5015 0.0818 0.6792 0.047 Uiso 1 1 calc R
H26B H 0.4167 0.0655 0.5980 0.047 Uiso 1 1 calc R
H26C H 0.3950 0.0560 0.6976 0.047 Uiso 1 1 calc R
C27 C 0.2241(4) 0.1551(3) 0.7833(3) 0.0168(11) Uani 1 1 d U
H27A H 0.1790 0.1873 0.8085 0.020 Uiso 1 1 calc R
H27B H 0.2926 0.1668 0.8097 0.020 Uiso 1 1 calc R
C28 C 0.2010(4) 0.0803(3) 0.8089(3) 0.0224(12) Uani 1 1 d U
H28A H 0.2110 0.0759 0.8735 0.034 Uiso 1 1 calc R
H28B H 0.2451 0.0481 0.7837 0.034 Uiso 1 1 calc R
H28C H 0.1321 0.0693 0.7856 0.034 Uiso 1 1 calc R
C29 C -0.1751(4) 0.1474(3) 0.7262(3) 0.0193(11) Uani 1 1 d U
H29A H -0.2436 0.1591 0.7347 0.023 Uiso 1 1 calc R
H29B H -0.1299 0.1790 0.7638 0.023 Uiso 1 1 calc R
C30 C -0.1527(5) 0.0721(3) 0.7562(4) 0.0304(14) Uani 1 1 d U
H30A H -0.1641 0.0667 0.8178 0.046 Uiso 1 1 calc R
H30B H -0.0836 0.0612 0.7516 0.046 Uiso 1 1 calc R
H30C H -0.1961 0.0404 0.7184 0.046 Uiso 1 1 calc R
C31 C -0.3397(4) 0.1390(3) 0.5526(4) 0.0242(11) Uani 1 1 d U
H31A H -0.3792 0.1685 0.5075 0.029 Uiso 1 1 calc R
H31B H -0.3613 0.1490 0.6105 0.029 Uiso 1 1 calc R
C32 C -0.3599(4) 0.0623(3) 0.5291(4) 0.0334(14) Uani 1 1 d U
H32A H -0.4309 0.0530 0.5252 0.050 Uiso 1 1 calc R
H32B H -0.3235 0.0329 0.5750 0.050 Uiso 1 1 calc R
H32C H -0.3382 0.0521 0.4719 0.050 Uiso 1 1 calc R
C33 C -0.3413(5) 0.1696(3) 0.1952(4) 0.0356(13) Uani 1 1 d U
H33A H -0.3734 0.1876 0.2448 0.043 Uiso 1 1 calc R
H33B H -0.3553 0.2024 0.1450 0.043 Uiso 1 1 calc R
C34 C -0.3838(6) 0.1001(4) 0.1679(5) 0.0496(18) Uani 1 1 d U
H34A H -0.4553 0.1046 0.1496 0.074 Uiso 1 1 calc R
H34B H -0.3712 0.0678 0.2178 0.074 Uiso 1 1 calc R
H34C H -0.3530 0.0825 0.1182 0.074 Uiso 1 1 calc R
C35 C -0.1653(5) 0.1534(3) 0.0728(3) 0.0231(12) Uani 1 1 d U
H35A H -0.2323 0.1685 0.0463 0.028 Uiso 1 1 calc R
H35B H -0.1168 0.1841 0.0496 0.028 Uiso 1 1 calc R
C36 C -0.1489(5) 0.0792(3) 0.0446(4) 0.0318(14) Uani 1 1 d U
H36A H -0.1573 0.0766 -0.0202 0.048 Uiso 1 1 calc R
H36B H -0.1970 0.0486 0.0670 0.048 Uiso 1 1 calc R
H36C H -0.0818 0.0645 0.0689 0.048 Uiso 1 1 calc R
O1 O 0.0244(3) 0.0521(2) 0.4403(3) 0.0390(10) Uani 1 1 d .
C37 C 0.0980(5) 0.0114(3) 0.4890(5) 0.0418(19) Uani 1 1 d .
H37A H 0.1601 0.0385 0.5014 0.050 Uiso 1 1 calc R
H37B H 0.1111 -0.0300 0.4541 0.050 Uiso 1 1 calc R
C38 C 0.0643(5) -0.0113(3) 0.5770(4) 0.0435(18) Uani 1 1 d .
H38A H 0.1172 -0.0391 0.6120 0.052 Uiso 1 1 calc R
H38B H 0.0520 0.0302 0.6121 0.052 Uiso 1 1 calc R
C39 C 0.6055(6) 0.1068(5) 0.8854(5) 0.056(2) Uani 1 1 d .
H39 H 0.6623 0.0934 0.8603 0.067 Uiso 1 1 calc R
C40 C 0.5329(7) 0.0598(4) 0.8949(5) 0.058(2) Uani 1 1 d .
H40 H 0.5386 0.0136 0.8745 0.069 Uiso 1 1 calc R
C41 C 0.4535(6) 0.0776(4) 0.9326(5) 0.0503(19) Uani 1 1 d .
H41 H 0.4044 0.0439 0.9389 0.060 Uiso 1 1 calc R
C42 C 0.4429(6) 0.1436(5) 0.9618(5) 0.055(2) Uani 1 1 d .
H42 H 0.3872 0.1556 0.9894 0.066 Uiso 1 1 calc R
C43 C 0.5107(8) 0.1913(4) 0.9516(5) 0.065(3) Uani 1 1 d .
H43 H 0.5019 0.2375 0.9708 0.079 Uiso 1 1 calc R
C44 C 0.5940(7) 0.1750(4) 0.9136(6) 0.067(3) Uani 1 1 d .
H44 H 0.6422 0.2094 0.9068 0.081 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'
In In -0.7276 1.3100 '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'
O O 0.0106 0.0060 '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
N3 In1 N1 87.02(16) . .
N3 In1 N2 156.86(16) . .
N1 In1 N2 87.75(17) . .
N3 In1 N4 88.56(15) . .
N1 In1 N4 156.04(16) . .
N2 In1 N4 87.12(16) . .
N3 In1 Cl1 100.89(12) . .
N1 In1 Cl1 102.78(12) . .
N2 In1 Cl1 102.25(12) . .
N4 In1 Cl1 101.17(12) . .
N3 In1 O1 77.94(15) . .
N1 In1 O1 80.45(15) . .
N2 In1 O1 78.97(14) . .
N4 In1 O1 75.59(14) . .
Cl1 In1 O1 176.54(9) . .
C4 N1 C1 107.9(5) . .
C4 N1 In1 125.8(3) . .
C1 N1 In1 125.2(4) . .
C16 N2 C19 107.2(5) . .
C16 N2 In1 125.8(4) . .
C19 N2 In1 125.8(4) . .
C6 N3 C9 108.9(5) . .
C6 N3 In1 126.3(3) . .
C9 N3 In1 124.7(4) . .
C14 N4 C11 108.3(5) . .
C14 N4 In1 126.2(4) . .
C11 N4 In1 125.4(4) . .
N1 C1 C20 124.3(5) . .
N1 C1 C2 108.5(5) . .
C20 C1 C2 127.1(5) . .
C3 C2 C1 107.4(5) . .
C3 C2 C21 128.1(5) . .
C1 C2 C21 124.4(5) . .
C2 C3 C4 107.5(5) . .
C2 C3 C23 128.0(5) . .
C4 C3 C23 124.4(5) . .
N1 C4 C5 124.3(5) . .
N1 C4 C3 108.6(5) . .
C5 C4 C3 127.1(5) . .
C6 C5 C4 128.2(5) . .
C6 C5 H5 115.9 . .
C4 C5 H5 115.9 . .
N3 C6 C5 125.1(5) . .
N3 C6 C7 108.8(5) . .
C5 C6 C7 126.0(5) . .
C8 C7 C6 107.2(5) . .
C8 C7 C25 127.7(5) . .
C6 C7 C25 125.0(5) . .
C7 C8 C9 108.0(5) . .
C7 C8 C27 128.1(5) . .
C9 C8 C27 123.7(5) . .
C10 C9 N3 125.9(5) . .
C10 C9 C8 126.9(5) . .
N3 C9 C8 107.2(5) . .
C9 C10 C11 128.9(4) . .
C9 C10 H10 115.5 . .
C11 C10 H10 115.5 . .
N4 C11 C10 124.6(5) . .
N4 C11 C12 107.5(5) . .
C10 C11 C12 127.8(5) . .
C13 C12 C11 108.0(5) . .
C13 C12 C29 129.2(5) . .
C11 C12 C29 122.6(5) . .
C12 C13 C14 106.7(5) . .
C12 C13 C31 127.4(5) . .
C14 C13 C31 125.3(5) . .
N4 C14 C15 125.1(5) . .
N4 C14 C13 109.5(5) . .
C15 C14 C13 125.4(5) . .
C14 C15 C16 127.9(5) . .
C14 C15 H15 116.0 . .
C16 C15 H15 116.0 . .
N2 C16 C15 124.7(5) . .
N2 C16 C17 109.4(5) . .
C15 C16 C17 125.8(6) . .
C18 C17 C16 105.8(5) . .
C18 C17 C33 128.7(5) . .
C16 C17 C33 125.4(5) . .
C17 C18 C19 107.9(5) . .
C17 C18 C35 127.7(5) . .
C19 C18 C35 124.4(5) . .
N2 C19 C20 124.2(5) . .
N2 C19 C18 109.6(5) . .
C20 C19 C18 126.2(5) . .
C1 C20 C19 129.4(4) . .
C1 C20 H20 115.3 . .
C19 C20 H20 115.3 . .
C2 C21 C22 112.5(4) . .
C2 C21 H21A 109.1 . .
C22 C21 H21A 109.1 . .
C2 C21 H21B 109.1 . .
C22 C21 H21B 109.1 . .
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 113.8(5) . .
C3 C23 H23A 108.8 . .
C24 C23 H23A 108.8 . .
C3 C23 H23B 108.8 . .
C24 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
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 112.5(5) . .
C7 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
C7 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.8 . .
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 112.8(4) . .
C8 C27 H27A 109.0 . .
C28 C27 H27A 109.0 . .
C8 C27 H27B 109.0 . .
C28 C27 H27B 109.0 . .
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 112.5(5) . .
C13 C31 H31A 109.1 . .
C32 C31 H31A 109.1 . .
C13 C31 H31B 109.1 . .
C32 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
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 . .
C34 C33 C17 111.5(6) . .
C34 C33 H33A 109.3 . .
C17 C33 H33A 109.3 . .
C34 C33 H33B 109.3 . .
C17 C33 H33B 109.3 . .
H33A C33 H33B 108.0 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C18 112.8(5) . .
C36 C35 H35A 109.0 . .
C18 C35 H35A 109.0 . .
C36 C35 H35B 109.0 . .
C18 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
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 . .
C37 O1 C38 108.4(4) . 3_556
C37 O1 In1 125.0(4) . .
C38 O1 In1 123.8(3) 3_556 .
O1 C37 C38 109.7(5) . .
O1 C37 H37A 109.7 . .
C38 C37 H37A 109.7 . .
O1 C37 H37B 109.7 . .
C38 C37 H37B 109.7 . .
H37A C37 H37B 108.2 . .
O1 C38 C37 110.1(5) 3_556 .
O1 C38 H38A 109.6 3_556 .
C37 C38 H38A 109.6 . .
O1 C38 H38B 109.6 3_556 .
C37 C38 H38B 109.6 . .
H38A C38 H38B 108.1 . .
C40 C39 C44 118.3(8) . .
C40 C39 H39 120.8 . .
C44 C39 H39 120.8 . .
C41 C40 C39 121.3(8) . .
C41 C40 H40 119.3 . .
C39 C40 H40 119.3 . .
C40 C41 C42 120.6(8) . .
C40 C41 H41 119.7 . .
C42 C41 H41 119.7 . .
C43 C42 C41 119.8(8) . .
C43 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
C42 C43 C44 121.5(8) . .
C42 C43 H43 119.3 . .
C44 C43 H43 119.3 . .
C43 C44 C39 118.4(8) . .
C43 C44 H44 120.8 . .
C39 C44 H44 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 N3 2.139(5) .
In1 N1 2.140(5) .
In1 N2 2.140(4) .
In1 N4 2.149(4) .
In1 Cl1 2.4509(11) .
In1 O1 2.764(4) .
N1 C4 1.374(7) .
N1 C1 1.390(6) .
N2 C16 1.359(7) .
N2 C19 1.374(6) .
N3 C6 1.355(7) .
N3 C9 1.397(6) .
N4 C14 1.356(7) .
N4 C11 1.387(6) .
C1 C20 1.402(8) .
C1 C2 1.446(8) .
C2 C3 1.364(8) .
C2 C21 1.507(6) .
C3 C4 1.453(7) .
C3 C23 1.499(8) .
C4 C5 1.409(7) .
C5 C6 1.398(7) .
C5 H5 0.9500 .
C6 C7 1.459(7) .
C7 C8 1.357(7) .
C7 C25 1.506(8) .
C8 C9 1.457(8) .
C8 C27 1.514(6) .
C9 C10 1.382(8) .
C10 C11 1.409(8) .
C10 H10 0.9500 .
C11 C12 1.453(8) .
C12 C13 1.358(8) .
C12 C29 1.513(7) .
C13 C14 1.448(7) .
C13 C31 1.490(8) .
C14 C15 1.409(7) .
C15 C16 1.409(8) .
C15 H15 0.9500 .
C16 C17 1.462(7) .
C17 C18 1.365(8) .
C17 C33 1.542(9) .
C18 C19 1.422(8) .
C18 C35 1.522(7) .
C19 C20 1.402(7) .
C20 H20 0.9500 .
C21 C22 1.546(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.514(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.531(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.537(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.537(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.536(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.493(9) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.518(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
O1 C37 1.400(8) .
O1 C38 1.436(7) 3_556
C37 C38 1.545(9) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 O1 1.436(7) 3_556
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.366(11) .
C39 C44 1.399(11) .
C39 H39 0.9500 .
C40 C41 1.343(11) .
C40 H40 0.9500 .
C41 C42 1.362(11) .
C41 H41 0.9500 .
C42 C43 1.329(11) .
C42 H42 0.9500 .
C43 C44 1.385(13) .
C43 H43 0.9500 .
C44 H44 0.9500 .
