#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:14:35 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717259.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_7717259
loop_
_publ_author_name
'Zhang, Zaichao'
'Fu, Li-Zhi'
'He, Piao'
'Yi, Xiao-Yi'
_publ_section_title
;
 Neutral mononuclear indium(III) photosensitizers for CO₂
 photoreduction.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17772
_journal_page_last               17776
_journal_paper_doi               10.1039/d4dt02595d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H19 In N6, C H2 Cl2'
_chemical_formula_sum            'C28 H21 Cl2 In N6'
_chemical_formula_weight         627.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-08-06 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.115(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8970(6)
_cell_length_b                   13.8181(9)
_cell_length_c                   19.8826(13)
_cell_measurement_reflns_used    6445
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.55
_cell_measurement_theta_min      2.55
_cell_volume                     2684.8(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21703
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.802
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     820
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0083P)²+0.0446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3207
_reflns_number_total             5863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02595d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7717259--7717260.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717259
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.785
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3834(3) 0.8546(2) 0.10873(13) 0.0682(8) Uani 1 1 d . . . . .
C2 C 0.4694(4) 0.9298(2) 0.09459(14) 0.0940(10) Uani 1 1 d . . . . .
H2 H 0.4345 0.9851 0.0715 0.113 Uiso 1 1 calc R U . . .
C3 C 0.6083(4) 0.9186(3) 0.11638(19) 0.1129(13) Uani 1 1 d . U . . .
H3 H 0.6669 0.9679 0.1075 0.135 Uiso 1 1 calc R U . . .
C4 C 0.6631(3) 0.8381(3) 0.15037(16) 0.0990(11) Uani 1 1 d . U . . .
H4 H 0.7568 0.8330 0.1651 0.119 Uiso 1 1 calc R U . . .
C5 C 0.5745(3) 0.7644(3) 0.16229(14) 0.0720(8) Uani 1 1 d . . . . .
C6 C 0.2352(3) 0.8519(2) 0.09372(13) 0.0661(7) Uani 1 1 d . . . . .
C7 C 0.1391(4) 0.9165(2) 0.06337(14) 0.0851(9) Uani 1 1 d . . . . .
H7 H 0.1556 0.9767 0.0453 0.102 Uiso 1 1 calc R U . . .
C8 C 0.0127(4) 0.8744(3) 0.06494(15) 0.0939(10) Uani 1 1 d . . . . .
H8 H -0.0723 0.9009 0.0480 0.113 Uiso 1 1 calc R U . . .
C9 C 0.0361(3) 0.7868(2) 0.09587(14) 0.0828(9) Uani 1 1 d . . . . .
H9 H -0.0318 0.7434 0.1033 0.099 Uiso 1 1 calc R U . . .
C10 C 0.6092(3) 0.6756(3) 0.19666(14) 0.0730(8) Uani 1 1 d . . . . .
C11 C 0.7317(3) 0.6346(3) 0.22783(15) 0.0996(11) Uani 1 1 d . . . . .
H11 H 0.8183 0.6618 0.2302 0.119 Uiso 1 1 calc R U . . .
C12 C 0.7016(4) 0.5462(3) 0.25466(16) 0.1098(12) Uani 1 1 d . . . . .
H12 H 0.7636 0.5029 0.2783 0.132 Uiso 1 1 calc R U . . .
C13 C 0.5618(3) 0.5350(2) 0.23937(14) 0.0891(9) Uani 1 1 d . . . . .
H13 H 0.5134 0.4817 0.2514 0.107 Uiso 1 1 calc R U . . .
C28A C 0.6535(5) 0.7752(3) 0.8778(3) 0.136(2) Uani 0.867(4) 1 d D U P A 1
H28A H 0.6240 0.8285 0.8472 0.163 Uiso 0.867(4) 1 calc R U P A 1
H28B H 0.7517 0.7685 0.8803 0.163 Uiso 0.867(4) 1 calc R U P A 1
Cl1A Cl 0.57728(18) 0.67271(14) 0.84493(10) 0.1372(7) Uani 0.867(4) 1 d D U P A
1
Cl2A Cl 0.6174(3) 0.80374(9) 0.95953(7) 0.1686(9) Uani 0.867(4) 1 d D U P A 1
C28Z C 0.591(3) 0.7910(17) 0.886(2) 0.151(7) Uani 0.133(4) 1 d D U P A 2
H28C H 0.5199 0.8288 0.9017 0.181 Uiso 0.133(4) 1 calc R U P A 2
H28D H 0.5964 0.8099 0.8395 0.181 Uiso 0.133(4) 1 calc R U P A 2
Cl1Z Cl 0.5515(12) 0.6685(10) 0.8884(9) 0.173(5) Uani 0.133(4) 1 d D U P A 2
Cl2Z Cl 0.7493(14) 0.8156(6) 0.9379(6) 0.154(5) Uani 0.133(4) 1 d D U P A 2
In1 In 0.30050(2) 0.65460(2) 0.15861(2) 0.06437(8) Uani 1 1 d . . . . .
N1 N 0.4390(2) 0.77538(17) 0.14042(10) 0.0653(6) Uani 1 1 d . . . . .
N2 N 0.1722(2) 0.77183(16) 0.11435(10) 0.0704(6) Uani 1 1 d . . . . .
N3 N 0.5053(2) 0.61222(18) 0.20451(11) 0.0716(6) Uani 1 1 d . . . . .
N4A N 0.1556(16) 0.5419(11) 0.1614(6) 0.051(3) Uani 0.537(14) 1 d D U P B 3
C14A C 0.106(2) 0.5182(13) 0.2191(7) 0.059(2) Uani 0.537(14) 1 d D U P B 3
C15A C 0.0372(15) 0.4312(10) 0.2079(6) 0.074(3) Uani 0.537(14) 1 d D U P B 3
H15A H -0.0099 0.3992 0.2382 0.089 Uiso 0.537(14) 1 calc R U P B 3
C16A C 0.0517(15) 0.4005(10) 0.1429(6) 0.075(3) Uani 0.537(14) 1 d D U P B 3
H16A H 0.0157 0.3442 0.1214 0.091 Uiso 0.537(14) 1 calc R U P B 3
C17A C 0.130(2) 0.4694(14) 0.1161(7) 0.065(2) Uani 0.537(14) 1 d D U P B 3
N5A N 0.212(2) 0.6636(12) 0.2611(7) 0.064(3) Uani 0.537(14) 1 d D U P B 3
C18A C 0.132(2) 0.5880(12) 0.2731(7) 0.056(3) Uani 0.537(14) 1 d D U P B 3
C19A C 0.0787(17) 0.5806(10) 0.3339(6) 0.071(3) Uani 0.537(14) 1 d D U P B 3
H19A H 0.0193 0.5305 0.3405 0.085 Uiso 0.537(14) 1 calc R U P B 3
C20A C 0.1156(14) 0.6484(10) 0.3838(6) 0.077(3) Uani 0.537(14) 1 d D U P B 3
H20A H 0.0844 0.6434 0.4254 0.092 Uiso 0.537(14) 1 calc R U P B 3
C21A C 0.1987(14) 0.7235(10) 0.3718(7) 0.086(3) Uani 0.537(14) 1 d D U P B 3
H21A H 0.2249 0.7698 0.4053 0.103 Uiso 0.537(14) 1 calc R U P B 3
C22A C 0.2431(18) 0.7295(10) 0.3098(7) 0.079(3) Uani 0.537(14) 1 d D U P B 3
H22A H 0.2969 0.7821 0.3015 0.095 Uiso 0.537(14) 1 calc R U P B 3
N6A N 0.277(2) 0.5550(13) 0.0526(7) 0.058(3) Uani 0.537(14) 1 d D U P B 3
C23A C 0.1867(16) 0.4810(11) 0.0543(6) 0.061(3) Uani 0.537(14) 1 d D U P B 3
C24A C 0.1576(14) 0.4205(10) -0.0025(6) 0.081(3) Uani 0.537(14) 1 d D U P B 3
H24A H 0.0969 0.3692 -0.0023 0.098 Uiso 0.537(14) 1 calc R U P B 3
C25A C 0.2196(11) 0.4375(9) -0.0588(6) 0.087(3) Uani 0.537(14) 1 d D U P B 3
H25A H 0.1990 0.3978 -0.0968 0.105 Uiso 0.537(14) 1 calc R U P B 3
C26A C 0.3132(11) 0.5134(9) -0.0598(6) 0.076(3) Uani 0.537(14) 1 d D U P B 3
H26A H 0.3569 0.5251 -0.0971 0.091 Uiso 0.537(14) 1 calc R U P B 3
C27A C 0.3363(15) 0.5696(10) -0.0020(6) 0.071(3) Uani 0.537(14) 1 d D U P B 3
H27A H 0.3973 0.6210 -0.0010 0.085 Uiso 0.537(14) 1 calc R U P B 3
N4Z N 0.1837(19) 0.5344(14) 0.1594(7) 0.059(3) Uani 0.463(14) 1 d D U P B 4
C14Z C 0.103(3) 0.5093(17) 0.2060(9) 0.064(3) Uani 0.463(14) 1 d D U P B 4
C15Z C 0.0242(18) 0.4291(12) 0.1827(7) 0.076(3) Uani 0.463(14) 1 d D U P B 4
H15Z H -0.0347 0.3954 0.2063 0.091 Uiso 0.463(14) 1 calc R U P B 4
C16Z C 0.0499(18) 0.4093(12) 0.1178(7) 0.077(3) Uani 0.463(14) 1 d D U P B 4
H16Z H 0.0116 0.3600 0.0890 0.093 Uiso 0.463(14) 1 calc R U P B 4
C17Z C 0.144(3) 0.4777(16) 0.1043(8) 0.061(3) Uani 0.463(14) 1 d D U P B 4
N5Z N 0.211(3) 0.6412(13) 0.2682(9) 0.058(3) Uani 0.463(14) 1 d D U P B 4
C18Z C 0.126(3) 0.5644(14) 0.2678(8) 0.059(3) Uani 0.463(14) 1 d D U P B 4
C19Z C 0.0647(18) 0.5457(11) 0.3250(7) 0.064(3) Uani 0.463(14) 1 d D U P B 4
H19Z H 0.0076 0.4926 0.3262 0.076 Uiso 0.463(14) 1 calc R U P B 4
C20Z C 0.0905(15) 0.6074(10) 0.3795(7) 0.068(3) Uani 0.463(14) 1 d D U P B 4
H20Z H 0.0481 0.5959 0.4172 0.082 Uiso 0.463(14) 1 calc R U P B 4
C21Z C 0.1773(17) 0.6862(10) 0.3805(7) 0.068(3) Uani 0.463(14) 1 d D U P B 4
H21Z H 0.1946 0.7279 0.4175 0.081 Uiso 0.463(14) 1 calc R U P B 4
C22Z C 0.236(2) 0.6985(11) 0.3224(7) 0.070(3) Uani 0.463(14) 1 d D U P B 4
H22Z H 0.2970 0.7497 0.3212 0.084 Uiso 0.463(14) 1 calc R U P B 4
N6Z N 0.298(3) 0.5779(15) 0.0557(10) 0.065(3) Uani 0.463(14) 1 d D U P B 4
C23Z C 0.214(2) 0.4994(13) 0.0473(7) 0.064(3) Uani 0.463(14) 1 d D U P B 4
C24Z C 0.1939(17) 0.4455(12) -0.0131(7) 0.086(3) Uani 0.463(14) 1 d D U P B 4
H24Z H 0.1341 0.3932 -0.0188 0.103 Uiso 0.463(14) 1 calc R U P B 4
C25Z C 0.2657(15) 0.4730(10) -0.0632(6) 0.086(4) Uani 0.463(14) 1 d D U P B 4
H25Z H 0.2557 0.4384 -0.1038 0.103 Uiso 0.463(14) 1 calc R U P B 4
C26Z C 0.3527(16) 0.5511(11) -0.0542(8) 0.093(4) Uani 0.463(14) 1 d D U P B 4
H26Z H 0.4011 0.5697 -0.0886 0.112 Uiso 0.463(14) 1 calc R U P B 4
C27Z C 0.3674(19) 0.6012(13) 0.0059(8) 0.080(3) Uani 0.463(14) 1 d D U P B 4
H27Z H 0.4278 0.6532 0.0122 0.095 Uiso 0.463(14) 1 calc R U P B 4
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'
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
_geom_angle_publ_flag
N1 C1 C2 119.0(3) . . ?
N1 C1 C6 113.8(3) . . ?
C2 C1 C6 127.2(3) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C4 C3 C2 122.9(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 118.9(3) . . ?
N1 C5 C10 113.8(3) . . ?
C4 C5 C10 127.2(3) . . ?
N2 C6 C7 110.0(3) . . ?
N2 C6 C1 117.0(3) . . ?
C7 C6 C1 133.0(3) . . ?
C6 C7 C8 106.4(3) . . ?
C6 C7 H7 126.8 . . ?
C8 C7 H7 126.8 . . ?
C9 C8 C7 107.1(3) . . ?
C9 C8 H8 126.4 . . ?
C7 C8 H8 126.4 . . ?
N2 C9 C8 110.5(3) . . ?
N2 C9 H9 124.8 . . ?
C8 C9 H9 124.8 . . ?
N3 C10 C11 107.8(3) . . ?
N3 C10 C5 118.4(3) . . ?
C11 C10 C5 133.8(3) . . ?
C12 C11 C10 107.7(3) . . ?
C12 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
C13 C12 C11 106.5(3) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
N3 C13 C12 110.2(3) . . ?
N3 C13 H13 124.9 . . ?
C12 C13 H13 124.9 . . ?
Cl1A C28A Cl2A 113.7(2) . . ?
Cl1A C28A H28A 108.8 . . ?
Cl2A C28A H28A 108.8 . . ?
Cl1A C28A H28B 108.8 . . ?
Cl2A C28A H28B 108.8 . . ?
H28A C28A H28B 107.7 . . ?
Cl1Z C28Z Cl2Z 110.8(14) . . ?
Cl1Z C28Z H28C 109.5 . . ?
Cl2Z C28Z H28C 109.5 . . ?
Cl1Z C28Z H28D 109.5 . . ?
Cl2Z C28Z H28D 109.5 . . ?
H28C C28Z H28D 108.1 . . ?
N4Z In1 N2 108.6(7) . . ?
N4A In1 N2 101.8(5) . . ?
N4Z In1 N3 105.8(7) . . ?
N4A In1 N3 112.4(5) . . ?
N2 In1 N3 145.60(9) . . ?
N4Z In1 N1 169.5(3) . . ?
N4A In1 N1 171.9(4) . . ?
N2 In1 N1 73.06(9) . . ?
N3 In1 N1 73.26(9) . . ?
N4Z In1 N6Z 72.7(5) . . ?
N2 In1 N6Z 93.4(7) . . ?
N3 In1 N6Z 97.4(7) . . ?
N1 In1 N6Z 97.0(3) . . ?
N4A In1 N5A 70.8(4) . . ?
N2 In1 N5A 92.2(6) . . ?
N3 In1 N5A 95.7(6) . . ?
N1 In1 N5A 115.1(3) . . ?
N4Z In1 N5Z 69.5(5) . . ?
N2 In1 N5Z 98.4(6) . . ?
N3 In1 N5Z 92.8(6) . . ?
N1 In1 N5Z 120.8(3) . . ?
N6Z In1 N5Z 142.2(5) . . ?
N4A In1 N6A 69.1(4) . . ?
N2 In1 N6A 95.7(5) . . ?
N3 In1 N6A 99.4(5) . . ?
N1 In1 N6A 104.7(3) . . ?
N5A In1 N6A 139.9(4) . . ?
C1 N1 C5 123.9(3) . . ?
C1 N1 In1 118.19(19) . . ?
C5 N1 In1 118.0(2) . . ?
C9 N2 C6 106.0(2) . . ?
C9 N2 In1 136.1(2) . . ?
C6 N2 In1 117.6(2) . . ?
C13 N3 C10 107.8(3) . . ?
C13 N3 In1 135.7(2) . . ?
C10 N3 In1 116.5(2) . . ?
C17A N4A C14A 109.3(9) . . ?
C17A N4A In1 126.0(7) . . ?
C14A N4A In1 122.4(7) . . ?
N4A C14A C15A 108.0(8) . . ?
N4A C14A C18A 115.1(8) . . ?
C15A C14A C18A 136.9(8) . . ?
C14A C15A C16A 107.2(8) . . ?
C14A C15A H15A 126.4 . . ?
C16A C15A H15A 126.4 . . ?
C17A C16A C15A 107.1(8) . . ?
C17A C16A H16A 126.5 . . ?
C15A C16A H16A 126.5 . . ?
N4A C17A C16A 108.3(8) . . ?
N4A C17A C23A 115.4(8) . . ?
C16A C17A C23A 136.3(9) . . ?
C22A N5A C18A 118.2(10) . . ?
C22A N5A In1 126.6(9) . . ?
C18A N5A In1 114.9(8) . . ?
N5A C18A C19A 121.3(8) . . ?
N5A C18A C14A 115.3(8) . . ?
C19A C18A C14A 123.4(8) . . ?
C20A C19A C18A 118.8(9) . . ?
C20A C19A H19A 120.6 . . ?
C18A C19A H19A 120.6 . . ?
C21A C20A C19A 119.4(10) . . ?
C21A C20A H20A 120.3 . . ?
C19A C20A H20A 120.3 . . ?
C20A C21A C22A 119.2(10) . . ?
C20A C21A H21A 120.4 . . ?
C22A C21A H21A 120.4 . . ?
N5A C22A C21A 122.8(10) . . ?
N5A C22A H22A 118.6 . . ?
C21A C22A H22A 118.6 . . ?
C27A N6A C23A 120.7(9) . . ?
C27A N6A In1 127.7(7) . . ?
C23A N6A In1 111.5(7) . . ?
N6A C23A C24A 118.8(8) . . ?
N6A C23A C17A 116.9(8) . . ?
C24A C23A C17A 124.3(8) . . ?
C25A C24A C23A 119.5(8) . . ?
C25A C24A H24A 120.2 . . ?
C23A C24A H24A 120.2 . . ?
C24A C25A C26A 121.2(10) . . ?
C24A C25A H25A 119.4 . . ?
C26A C25A H25A 119.4 . . ?
C27A C26A C25A 115.7(9) . . ?
C27A C26A H26A 122.2 . . ?
C25A C26A H26A 122.2 . . ?
N6A C27A C26A 124.1(8) . . ?
N6A C27A H27A 118.0 . . ?
C26A C27A H27A 118.0 . . ?
C17Z N4Z C14Z 106.3(10) . . ?
C17Z N4Z In1 124.1(9) . . ?
C14Z N4Z In1 127.7(9) . . ?
N4Z C14Z C15Z 109.5(9) . . ?
N4Z C14Z C18Z 114.8(9) . . ?
C15Z C14Z C18Z 135.5(10) . . ?
C16Z C15Z C14Z 107.0(9) . . ?
C16Z C15Z H15Z 126.5 . . ?
C14Z C15Z H15Z 126.5 . . ?
C15Z C16Z C17Z 105.9(9) . . ?
C15Z C16Z H16Z 127.0 . . ?
C17Z C16Z H16Z 127.0 . . ?
N4Z C17Z C16Z 110.8(9) . . ?
N4Z C17Z C23Z 113.8(9) . . ?
C16Z C17Z C23Z 135.3(9) . . ?
C22Z N5Z C18Z 120.5(11) . . ?
C22Z N5Z In1 128.3(9) . . ?
C18Z N5Z In1 111.1(8) . . ?
N5Z C18Z C19Z 119.4(10) . . ?
N5Z C18Z C14Z 115.8(9) . . ?
C19Z C18Z C14Z 124.8(9) . . ?
C20Z C19Z C18Z 118.6(10) . . ?
C20Z C19Z H19Z 120.7 . . ?
C18Z C19Z H19Z 120.7 . . ?
C19Z C20Z C21Z 122.5(11) . . ?
C19Z C20Z H20Z 118.7 . . ?
C21Z C20Z H20Z 118.7 . . ?
C20Z C21Z C22Z 115.4(10) . . ?
C20Z C21Z H21Z 122.3 . . ?
C22Z C21Z H21Z 122.3 . . ?
N5Z C22Z C21Z 123.6(11) . . ?
N5Z C22Z H22Z 118.2 . . ?
C21Z C22Z H22Z 118.2 . . ?
C27Z N6Z C23Z 118.7(11) . . ?
C27Z N6Z In1 127.9(9) . . ?
C23Z N6Z In1 113.5(9) . . ?
N6Z C23Z C24Z 122.1(10) . . ?
N6Z C23Z C17Z 115.1(9) . . ?
C24Z C23Z C17Z 122.8(9) . . ?
C25Z C24Z C23Z 117.3(9) . . ?
C25Z C24Z H24Z 121.4 . . ?
C23Z C24Z H24Z 121.4 . . ?
C24Z C25Z C26Z 120.7(12) . . ?
C24Z C25Z H25Z 119.6 . . ?
C26Z C25Z H25Z 119.6 . . ?
C27Z C26Z C25Z 119.2(12) . . ?
C27Z C26Z H26Z 120.4 . . ?
C25Z C26Z H26Z 120.4 . . ?
N6Z C27Z C26Z 122.0(10) . . ?
N6Z C27Z H27Z 119.0 . . ?
C26Z C27Z H27Z 119.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.337(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.451(3) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.351(3) . ?
C5 C10 1.420(3) . ?
C6 N2 1.365(3) . ?
C6 C7 1.373(3) . ?
C7 C8 1.385(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.360(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.355(3) . ?
C9 H9 0.9300 . ?
C10 N3 1.378(3) . ?
C10 C11 1.392(4) . ?
C11 C12 1.385(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(3) . ?
C12 H12 0.9300 . ?
C13 N3 1.345(3) . ?
C13 H13 0.9300 . ?
C28A Cl1A 1.686(4) . ?
C28A Cl2A 1.763(5) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28Z Cl1Z 1.741(16) . ?
C28Z Cl2Z 1.763(17) . ?
C28Z H28C 0.9700 . ?
C28Z H28D 0.9700 . ?
In1 N4Z 2.025(15) . ?
In1 N4A 2.124(12) . ?
In1 N2 2.158(2) . ?
In1 N3 2.168(2) . ?
In1 N1 2.225(2) . ?
In1 N6Z 2.302(16) . ?
In1 N5A 2.343(15) . ?
In1 N5Z 2.484(16) . ?
In1 N6A 2.497(13) . ?
N4A C17A 1.344(10) . ?
N4A C14A 1.359(9) . ?
C14A C15A 1.381(9) . ?
C14A C18A 1.436(8) . ?
C15A C16A 1.389(9) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.385(9) . ?
C16A H16A 0.9300 . ?
C17A C23A 1.439(8) . ?
N5A C22A 1.328(9) . ?
N5A C18A 1.358(9) . ?
C18A C19A 1.397(9) . ?
C19A C20A 1.371(10) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.368(9) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.377(10) . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
N6A C27A 1.329(9) . ?
N6A C23A 1.361(9) . ?
C23A C24A 1.398(8) . ?
C24A C25A 1.380(10) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.402(9) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.376(10) . ?
C26A H26A 0.9300 . ?
C27A H27A 0.9300 . ?
N4Z C17Z 1.352(10) . ?
N4Z C14Z 1.359(11) . ?
C14Z C15Z 1.393(10) . ?
C14Z C18Z 1.432(9) . ?
C15Z C16Z 1.381(11) . ?
C15Z H15Z 0.9300 . ?
C16Z C17Z 1.386(10) . ?
C16Z H16Z 0.9300 . ?
C17Z C23Z 1.448(9) . ?
N5Z C22Z 1.328(10) . ?
N5Z C18Z 1.355(10) . ?
C18Z C19Z 1.396(10) . ?
C19Z C20Z 1.369(10) . ?
C19Z H19Z 0.9300 . ?
C20Z C21Z 1.385(11) . ?
C20Z H20Z 0.9300 . ?
C21Z C22Z 1.386(11) . ?
C21Z H21Z 0.9300 . ?
C22Z H22Z 0.9300 . ?
N6Z C27Z 1.333(10) . ?
N6Z C23Z 1.359(11) . ?
C23Z C24Z 1.398(10) . ?
C24Z C25Z 1.366(11) . ?
C24Z H24Z 0.9300 . ?
C25Z C26Z 1.375(10) . ?
C25Z H25Z 0.9300 . ?
C26Z C27Z 1.369(11) . ?
C26Z H26Z 0.9300 . ?
C27Z H27Z 0.9300 . ?
