#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:23:23 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/06/4350604.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_4350604
loop_
_publ_author_name
'Thoi, Van S.'
'Stork, Jay R.'
'Magde, Douglas'
'Cohen, Seth M.'
_publ_section_title
;
 Luminescent dipyrrinato complexes of trivalent group 13 metal ions.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10688
_journal_page_last               10697
_journal_paper_doi               10.1021/ic061581h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C54 H51 In N6, 0.25(C4 H6 N2)'
_chemical_formula_sum            'C55 H52.5 In N6.5'
_chemical_formula_weight         919.35
_chemical_name_common            In(5-Mesdpm)₃
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.7036(12)
_cell_length_b                   23.7036(12)
_cell_length_c                   14.7117(15)
_cell_measurement_reflns_used    6122
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.21
_cell_volume                     7158.5(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61573
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.97162
_exptl_absorpt_correction_T_min  0.88365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2862
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0411
_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)+(0.0382P)²+10.9464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                3028
_reflns_number_total             4891
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic061581hsi20060821_032126.cif
_cod_data_source_block           '[In(mesdpm)3]'
_cod_original_formula_sum        'C55 H52.50 In N6.50'
_cod_database_code               4350604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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 0.0000 0.0000 0.2500 0.03666(15) Uani 1 6 d S . .
In2 In 0.6667 0.3333 0.01482(3) 0.03089(12) Uani 1 3 d S . .
C1 C 0.08489(17) 0.10430(18) 0.1002(3) 0.0417(9) Uani 1 1 d . . .
H1 H 0.0976 0.0748 0.0772 0.050 Uiso 1 1 calc R . .
C2 C 0.10813(18) 0.16730(18) 0.0668(3) 0.0437(9) Uani 1 1 d . . .
H2 H 0.1387 0.1879 0.0191 0.052 Uiso 1 1 calc R . .
C3 C 0.07790(17) 0.19360(19) 0.1167(3) 0.0444(9) Uani 1 1 d . . .
H3 H 0.0830 0.2357 0.1094 0.053 Uiso 1 1 calc R . .
C4 C 0.03719(17) 0.14536(17) 0.1816(3) 0.0380(8) Uani 1 1 d . . .
C5 C 0.0000 0.1524(2) 0.2500 0.0410(12) Uani 1 2 d S . .
C6 C 0.0000 0.2163(2) 0.2500 0.0592(17) Uani 1 2 d SD . .
C7 C 0.0606(5) 0.2707(5) 0.2975(8) 0.051(3) Uiso 0.50 1 d PD A -1
C8 C 0.0650(5) 0.3324(4) 0.3014(8) 0.063(3) Uani 0.50 1 d PD A -1
H8 H 0.1011 0.3680 0.3302 0.076 Uiso 0.50 1 calc PR A -1
C9 C 0.0157(4) 0.3405(4) 0.2623(14) 0.073(5) Uani 0.50 1 d PD A -1
C10 C -0.0388(7) 0.2898(6) 0.2291(11) 0.072(4) Uiso 0.50 1 d PD A -1
H10 H -0.0734 0.2958 0.2082 0.086 Uiso 0.50 1 calc PR A -1
C11 C -0.0447(5) 0.2274(5) 0.2254(7) 0.053(3) Uiso 0.50 1 d PD A -1
C12 C -0.1049(8) 0.1731(7) 0.1780(16) 0.082(6) Uani 0.50 1 d PD A -1
H12A H -0.0912 0.1533 0.1308 0.123 Uiso 0.50 1 calc PR A -1
H12B H -0.1299 0.1914 0.1503 0.123 Uiso 0.50 1 calc PR A -1
H12C H -0.1322 0.1399 0.2227 0.123 Uiso 0.50 1 calc PR A -1
C13 C 0.1151(6) 0.2619(6) 0.3313(15) 0.061(4) Uani 0.50 1 d PD A -1
H13A H 0.1444 0.2675 0.2808 0.091 Uiso 0.50 1 calc PR A -1
H13B H 0.0973 0.2181 0.3569 0.091 Uiso 0.50 1 calc PR A -1
H13C H 0.1392 0.2944 0.3784 0.091 Uiso 0.50 1 calc PR A -1
C14 C 0.0212(6) 0.4089(5) 0.2737(17) 0.122(9) Uani 0.50 1 d P A -1
H14A H 0.0666 0.4419 0.2858 0.183 Uiso 0.50 1 calc PR A -1
H14B H -0.0061 0.4075 0.3247 0.183 Uiso 0.50 1 calc PR A -1
H14C H 0.0065 0.4201 0.2178 0.183 Uiso 0.50 1 calc PR A -1
C15 C 0.77025(18) 0.35101(18) -0.1351(2) 0.0372(8) Uani 1 1 d . . .
H15 H 0.7397 0.3097 -0.1593 0.045 Uiso 1 1 calc R . .
C16 C 0.83456(17) 0.38911(19) -0.1666(2) 0.0417(9) Uani 1 1 d . . .
H16 H 0.8546 0.3786 -0.2145 0.050 Uiso 1 1 calc R . .
C17 C 0.86263(18) 0.44450(18) -0.1142(2) 0.0407(9) Uani 1 1 d . . .
H17 H 0.9059 0.4799 -0.1193 0.049 Uiso 1 1 calc R . .
C18 C 0.81451(16) 0.43894(16) -0.0507(2) 0.0350(8) Uani 1 1 d . . .
C19 C 0.82363(16) 0.48341(17) 0.0189(2) 0.0361(8) Uani 1 1 d . . .
C20 C 0.77830(16) 0.47776(16) 0.0845(2) 0.0335(8) Uani 1 1 d . . .
C21 C 0.78674(18) 0.52661(18) 0.1492(2) 0.0395(8) Uani 1 1 d . . .
H21 H 0.8246 0.5680 0.1571 0.047 Uiso 1 1 calc R . .
C22 C 0.72948(18) 0.50220(18) 0.1976(2) 0.0405(8) Uani 1 1 d . . .
H22 H 0.7200 0.5235 0.2448 0.049 Uiso 1 1 calc R . .
C23 C 0.68799(17) 0.43949(17) 0.1631(2) 0.0353(8) Uani 1 1 d . . .
H23 H 0.6452 0.4113 0.1851 0.042 Uiso 1 1 calc R . .
C24 C 0.88948(17) 0.54396(18) 0.0231(3) 0.0414(9) Uani 1 1 d D . .
C25 C 0.94022(18) 0.54133(19) 0.0695(3) 0.0483(10) Uani 1 1 d D . .
C26 C 1.00093(19) 0.5980(2) 0.0744(4) 0.0691(14) Uani 1 1 d D . .
H26 H 1.0354 0.5968 0.1057 0.083 Uiso 1 1 calc R . .
C27 C 1.0126(2) 0.6561(2) 0.0347(4) 0.0810(17) Uani 1 1 d D . .
C28 C 0.9621(2) 0.6570(2) -0.0099(4) 0.0702(14) Uani 1 1 d D . .
H28 H 0.9694 0.6965 -0.0368 0.084 Uiso 1 1 calc R . .
C29 C 0.90038(18) 0.60176(18) -0.0168(3) 0.0472(10) Uani 1 1 d D . .
C30 C 0.84775(18) 0.60652(19) -0.0667(3) 0.0492(10) Uani 1 1 d D . .
H30A H 0.8301 0.6275 -0.0277 0.074 Uiso 1 1 calc R . .
H30B H 0.8129 0.5627 -0.0830 0.074 Uiso 1 1 calc R . .
H30C H 0.8659 0.6324 -0.1221 0.074 Uiso 1 1 calc R . .
C31 C 0.9312(2) 0.4793(2) 0.1117(3) 0.0542(11) Uani 1 1 d D . .
H31A H 0.9412 0.4551 0.0666 0.081 Uiso 1 1 calc R . .
H31B H 0.8860 0.4525 0.1320 0.081 Uiso 1 1 calc R . .
H31C H 0.9605 0.4900 0.1639 0.081 Uiso 1 1 calc R . .
C32 C 1.0798(2) 0.7168(3) 0.0410(6) 0.128(3) Uani 1 1 d . . .
H32A H 1.1084 0.7148 -0.0054 0.193 Uiso 1 1 calc R . .
H32B H 1.0983 0.7190 0.1014 0.193 Uiso 1 1 calc R . .
H32C H 1.0760 0.7557 0.0311 0.193 Uiso 1 1 calc R . .
N1 N 0.04274(14) 0.09044(13) 0.16830(19) 0.0376(6) Uani 1 1 d . . .
N2 N 0.75752(13) 0.38029(14) -0.06682(17) 0.0343(6) Uani 1 1 d . . .
N3 N 0.71581(13) 0.42420(13) 0.09585(17) 0.0327(6) Uani 1 1 d . . .
N4 N 1.0737(10) 0.7136(10) 0.2513(13) 0.093(6) Uiso 0.25 1 d PD B -2
C33 C 1.0337(11) 0.7230(12) 0.2490(17) 0.089(7) Uiso 0.25 1 d PD B -2
C34 C 0.9821(16) 0.7394(18) 0.228(3) 0.165(15) Uiso 0.25 1 d PD B -2
H34A H 0.9912 0.7791 0.2604 0.248 Uiso 0.25 1 calc PR B -2
H34B H 0.9396 0.7034 0.2467 0.248 Uiso 0.25 1 calc PR B -2
H34C H 0.9816 0.7464 0.1622 0.248 Uiso 0.25 1 calc PR B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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 In1 N1 84.54(15) 4 3
N1 In1 N1 176.96(15) 4 2
N1 In1 N1 93.28(10) 3 2
N1 In1 N1 93.28(10) 4 6
N1 In1 N1 176.96(15) 3 6
N1 In1 N1 88.97(15) 2 6
N1 In1 N1 88.97(15) 4 .
N1 In1 N1 93.28(10) 3 .
N1 In1 N1 93.28(10) 2 .
N1 In1 N1 84.54(15) 6 .
N1 In1 N1 93.28(10) 4 5
N1 In1 N1 88.97(15) 3 5
N1 In1 N1 84.54(15) 2 5
N1 In1 N1 93.28(10) 6 5
N1 In1 N1 176.96(15) . 5
N3 In2 N3 93.77(9) 3_665 2_655
N3 In2 N3 93.76(9) 3_665 .
N3 In2 N3 93.77(9) 2_655 .
N3 In2 N2 84.08(10) 3_665 3_665
N3 In2 N2 88.77(10) 2_655 3_665
N3 In2 N2 176.78(10) . 3_665
N3 In2 N2 88.77(10) 3_665 .
N3 In2 N2 176.78(10) 2_655 .
N3 In2 N2 84.08(10) . .
N2 In2 N2 93.46(9) 3_665 .
N3 In2 N2 176.78(10) 3_665 2_655
N3 In2 N2 84.08(10) 2_655 2_655
N3 In2 N2 88.77(10) . 2_655
N2 In2 N2 93.46(9) 3_665 2_655
N2 In2 N2 93.46(9) . 2_655
N1 C1 C2 111.9(3) . .
N1 C1 H1 124.0 . .
C2 C1 H1 124.0 . .
C3 C2 C1 106.3(3) . .
C3 C2 H2 126.8 . .
C1 C2 H2 126.8 . .
C2 C3 C4 106.9(3) . .
C2 C3 H3 126.6 . .
C4 C3 H3 126.6 . .
N1 C4 C5 125.1(3) . .
N1 C4 C3 108.3(3) . .
C5 C4 C3 126.6(3) . .
C4 C5 C4 128.6(5) 6 .
C4 C5 C6 115.7(2) 6 .
C4 C5 C6 115.7(2) . .
C11 C6 C11 102.5(10) . 6
C11 C6 C5 128.8(5) . .
C11 C6 C5 128.8(5) 6 .
C11 C6 C7 18.3(6) . 6
C11 C6 C7 119.1(7) 6 6
C5 C6 C7 111.8(4) . 6
C11 C6 C7 119.1(7) . .
C11 C6 C7 18.3(6) 6 .
C5 C6 C7 111.7(4) . .
C7 C6 C7 136.5(9) 6 .
C8 C7 C13 120.6(10) . .
C8 C7 C6 116.0(9) . .
C13 C7 C6 123.1(8) . .
C9 C8 C7 119.4(9) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C10 C9 C8 121.6(9) . .
C10 C9 C14 120.6(9) . .
C8 C9 C14 117.1(10) . .
C9 C10 C11 119.8(12) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C6 C11 C10 123.4(10) . .
C6 C11 C12 118.8(9) . .
C10 C11 C12 117.4(9) . .
N2 C15 C16 111.5(3) . .
N2 C15 H15 124.2 . .
C16 C15 H15 124.2 . .
C17 C16 C15 106.3(3) . .
C17 C16 H16 126.8 . .
C15 C16 H16 126.8 . .
C16 C17 C18 107.2(3) . .
C16 C17 H17 126.4 . .
C18 C17 H17 126.4 . .
N2 C18 C19 125.5(3) . .
N2 C18 C17 108.2(3) . .
C19 C18 C17 126.2(3) . .
C20 C19 C18 127.4(3) . .
C20 C19 C24 116.4(3) . .
C18 C19 C24 116.2(3) . .
N3 C20 C19 125.7(3) . .
N3 C20 C21 108.1(3) . .
C19 C20 C21 126.2(3) . .
C22 C21 C20 107.1(3) . .
C22 C21 H21 126.5 . .
C20 C21 H21 126.5 . .
C21 C22 C23 106.2(3) . .
C21 C22 H22 126.9 . .
C23 C22 H22 126.9 . .
N3 C23 C22 112.0(3) . .
N3 C23 H23 124.0 . .
C22 C23 H23 124.0 . .
C29 C24 C25 120.3(3) . .
C29 C24 C19 121.1(3) . .
C25 C24 C19 118.6(3) . .
C26 C25 C24 118.3(4) . .
C26 C25 C31 119.5(4) . .
C24 C25 C31 122.2(3) . .
C27 C26 C25 122.0(4) . .
C27 C26 H26 119.0 . .
C25 C26 H26 119.0 . .
C28 C27 C26 118.2(4) . .
C28 C27 C32 121.4(5) . .
C26 C27 C32 120.3(5) . .
C27 C28 C29 122.2(4) . .
C27 C28 H28 118.9 . .
C29 C28 H28 118.9 . .
C24 C29 C28 119.0(4) . .
C24 C29 C30 121.9(3) . .
C28 C29 C30 119.1(4) . .
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 . .
C25 C31 H31A 109.5 . .
C25 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C25 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C27 C32 H32A 109.5 . .
C27 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C27 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C1 N1 C4 106.6(3) . .
C1 N1 In1 124.8(2) . .
C4 N1 In1 128.4(2) . .
C15 N2 C18 106.7(3) . .
C15 N2 In2 124.1(2) . .
C18 N2 In2 128.6(2) . .
C23 N3 C20 106.5(3) . .
C23 N3 In2 124.8(2) . .
C20 N3 In2 128.5(2) . .
N4 C33 C34 169(3) . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 N1 2.212(3) 4
In1 N1 2.212(3) 3
In1 N1 2.212(3) 2
In1 N1 2.212(3) 6
In1 N1 2.212(3) .
In1 N1 2.212(3) 5
In2 N3 2.215(3) 3_665
In2 N3 2.215(3) 2_655
In2 N3 2.215(3) .
In2 N2 2.218(3) 3_665
In2 N2 2.219(3) .
In2 N2 2.219(3) 2_655
C1 N1 1.335(4) .
C1 C2 1.397(5) .
C1 H1 0.9500 .
C2 C3 1.374(5) .
C2 H2 0.9500 .
C3 C4 1.431(5) .
C3 H3 0.9500 .
C4 N1 1.386(4) .
C4 C5 1.402(4) .
C5 C4 1.402(4) 6
C5 C6 1.515(7) .
C6 C11 1.266(9) .
C6 C11 1.266(9) 6
C6 C7 1.537(10) 6
C6 C7 1.537(10) .
C7 C8 1.415(11) .
C7 C13 1.491(14) .
C8 C9 1.399(13) .
C8 H8 0.9500 .
C9 C10 1.342(13) .
C9 C14 1.569(12) .
C10 C11 1.417(13) .
C10 H10 0.9500 .
C11 C12 1.530(14) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 N2 1.339(4) .
C15 C16 1.406(5) .
C15 H15 0.9500 .
C16 C17 1.374(5) .
C16 H16 0.9500 .
C17 C18 1.429(5) .
C17 H17 0.9500 .
C18 N2 1.391(4) .
C18 C19 1.407(5) .
C19 C20 1.400(5) .
C19 C24 1.503(5) .
C20 N3 1.398(4) .
C20 C21 1.433(5) .
C21 C22 1.378(5) .
C21 H21 0.9500 .
C22 C23 1.404(5) .
C22 H22 0.9500 .
C23 N3 1.336(4) .
C23 H23 0.9500 .
C24 C29 1.391(5) .
C24 C25 1.411(5) .
C25 C26 1.395(5) .
C25 C31 1.509(5) .
C26 C27 1.391(7) .
C26 H26 0.9500 .
C27 C28 1.374(7) .
C27 C32 1.526(6) .
C28 C29 1.396(5) .
C28 H28 0.9500 .
C29 C30 1.499(5) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
N4 C33 1.077(16) .
C33 C34 1.489(17) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
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
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -0.7(4) . .
C1 C2 C3 C4 1.1(4) . .
C2 C3 C4 N1 -1.2(4) . .
C2 C3 C4 C5 176.2(3) . .
N1 C4 C5 C4 1.4(3) . 6
C3 C4 C5 C4 -175.6(4) . 6
N1 C4 C5 C6 -178.6(3) . .
C3 C4 C5 C6 4.4(4) . .
C4 C5 C6 C11 -74.3(6) 6 .
C4 C5 C6 C11 105.7(6) . .
C4 C5 C6 C11 105.7(6) 6 6
C4 C5 C6 C11 -74.3(6) . 6
C4 C5 C6 C7 -82.2(5) 6 6
C4 C5 C6 C7 97.8(5) . 6
C4 C5 C6 C7 97.8(5) 6 .
C4 C5 C6 C7 -82.2(5) . .
C11 C6 C7 C8 -6.8(14) . .
C11 C6 C7 C8 20.1(19) 6 .
C5 C6 C7 C8 -179.8(7) . .
C7 C6 C7 C8 0.2(7) 6 .
C11 C6 C7 C13 178.3(11) . .
C11 C6 C7 C13 -155(3) 6 .
C5 C6 C7 C13 5.3(14) . .
C7 C6 C7 C13 -174.7(14) 6 .
C13 C7 C8 C9 174.6(15) . .
C6 C7 C8 C9 -0.5(17) . .
C7 C8 C9 C10 7(3) . .
C7 C8 C9 C14 176.5(15) . .
C8 C9 C10 C11 -6(3) . .
C14 C9 C10 C11 -175.5(17) . .
C11 C6 C11 C10 -0.3(9) 6 .
C5 C6 C11 C10 179.7(9) . .
C7 C6 C11 C10 -156(3) 6 .
C7 C6 C11 C10 8.1(16) . .
C11 C6 C11 C12 171.6(15) 6 .
C5 C6 C11 C12 -8.4(15) . .
C7 C6 C11 C12 15(2) 6 .
C7 C6 C11 C12 179.9(12) . .
C9 C10 C11 C6 -2(2) . .
C9 C10 C11 C12 -173.8(18) . .
N2 C15 C16 C17 0.3(4) . .
C15 C16 C17 C18 0.3(4) . .
C16 C17 C18 N2 -0.9(4) . .
C16 C17 C18 C19 176.5(3) . .
N2 C18 C19 C20 0.0(6) . .
C17 C18 C19 C20 -176.9(3) . .
N2 C18 C19 C24 -179.8(3) . .
C17 C18 C19 C24 3.4(5) . .
C18 C19 C20 N3 3.9(6) . .
C24 C19 C20 N3 -176.4(3) . .
C18 C19 C20 C21 -173.5(3) . .
C24 C19 C20 C21 6.2(5) . .
N3 C20 C21 C22 -0.5(4) . .
C19 C20 C21 C22 177.3(3) . .
C20 C21 C22 C23 0.8(4) . .
C21 C22 C23 N3 -0.8(4) . .
C20 C19 C24 C29 -83.4(5) . .
C18 C19 C24 C29 96.4(4) . .
C20 C19 C24 C25 95.8(4) . .
C18 C19 C24 C25 -84.4(4) . .
C29 C24 C25 C26 0.2(6) . .
C19 C24 C25 C26 -179.0(4) . .
C29 C24 C25 C31 -178.3(4) . .
C19 C24 C25 C31 2.4(6) . .
C24 C25 C26 C27 -0.3(7) . .
C31 C25 C26 C27 178.3(5) . .
C25 C26 C27 C28 0.4(9) . .
C25 C26 C27 C32 -179.6(6) . .
C26 C27 C28 C29 -0.5(9) . .
C32 C27 C28 C29 179.6(6) . .
C25 C24 C29 C28 -0.3(6) . .
C19 C24 C29 C28 178.9(4) . .
C25 C24 C29 C30 180.0(4) . .
C19 C24 C29 C30 -0.8(6) . .
C27 C28 C29 C24 0.4(8) . .
C27 C28 C29 C30 -179.9(5) . .
C2 C1 N1 C4 0.0(4) . .
C2 C1 N1 In1 -174.4(2) . .
C5 C4 N1 C1 -176.7(3) . .
C3 C4 N1 C1 0.7(4) . .
C5 C4 N1 In1 -2.6(5) . .
C3 C4 N1 In1 174.8(2) . .
N1 In1 N1 C1 80.9(3) 4 .
N1 In1 N1 C1 -3.5(3) 3 .
N1 In1 N1 C1 -97.0(2) 2 .
N1 In1 N1 C1 174.3(3) 6 .
N1 In1 N1 C1 -141.2(3) 5 .
N1 In1 N1 C4 -92.2(3) 4 .
N1 In1 N1 C4 -176.6(3) 3 .
N1 In1 N1 C4 89.9(4) 2 .
N1 In1 N1 C4 1.2(2) 6 .
N1 In1 N1 C4 45.7(3) 5 .
C16 C15 N2 C18 -0.8(4) . .
C16 C15 N2 In2 -172.2(2) . .
C19 C18 N2 C15 -176.3(3) . .
C17 C18 N2 C15 1.0(4) . .
C19 C18 N2 In2 -5.4(5) . .
C17 C18 N2 In2 171.9(2) . .
N3 In2 N2 C15 80.8(3) 3_665 .
N3 In2 N2 C15 -137.1(16) 2_655 .
N3 In2 N2 C15 174.7(3) . .
N2 In2 N2 C15 -3.2(3) 3_665 .
N2 In2 N2 C15 -96.9(2) 2_655 .
N3 In2 N2 C18 -88.6(3) 3_665 .
N3 In2 N2 C18 53.4(18) 2_655 .
N3 In2 N2 C18 5.3(3) . .
N2 In2 N2 C18 -172.6(3) 3_665 .
N2 In2 N2 C18 93.7(3) 2_655 .
C22 C23 N3 C20 0.5(4) . .
C22 C23 N3 In2 -175.7(2) . .
C19 C20 N3 C23 -177.8(3) . .
C21 C20 N3 C23 0.0(4) . .
C19 C20 N3 In2 -1.8(5) . .
C21 C20 N3 In2 176.0(2) . .
N3 In2 N3 C23 -98.2(2) 3_665 .
N3 In2 N3 C23 -4.2(3) 2_655 .
N2 In2 N3 C23 -146.2(16) 3_665 .
N2 In2 N3 C23 173.4(3) . .
N2 In2 N3 C23 79.8(3) 2_655 .
N3 In2 N3 C20 86.5(3) 3_665 .
N3 In2 N3 C20 -179.5(3) 2_655 .
N2 In2 N3 C20 38.5(18) 3_665 .
N2 In2 N3 C20 -1.9(3) . .
N2 In2 N3 C20 -95.5(3) 2_655 .
