#------------------------------------------------------------------------------
#$Date: 2015-06-05 03:13:13 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138049 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/29/4512937.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_4512937
loop_
_publ_author_name
'Titi, Hatem M.'
'Nandi, Goutam'
'Tripuramallu, Bharat Kumar'
'Goldberg, Israel'
_publ_section_title
;
 Exploring Supramolecular Self-Assembly of Tetraarylporphyrins by Halogen
 Interactions. 3. Tin(L)2(A2B2-Porphyrin) Arrays Supported by Concerted
 Halogen and Hydrogen Bonding
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3063
_journal_paper_doi               10.1021/acs.cgd.5b00543
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C58 H32 Br2 I2 N6 O8 Sn, 2(C3 H7 N O)'
_chemical_formula_sum            'C64 H46 Br2 I2 N8 O10 Sn'
_chemical_formula_weight         1619.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                95.817(2)
_cell_angle_beta                 93.651(2)
_cell_angle_gamma                95.135(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1280(6)
_cell_length_b                   12.0763(7)
_cell_length_c                   14.3062(9)
_cell_measurement_reflns_used    3958
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.34
_cell_volume                     1558.37(17)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ApexDUo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38872
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.054
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_min         2.342
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0417P)²+3.5709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3958
_reflns_number_total             5499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00543_si_001.cif
_cod_data_source_block           ti90a-7
_cod_depositor_comments
'Adding full bibliography for 4512931--4512939.cif.'
_cod_database_code               4512937
_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   0.571
_shelx_estimated_absorpt_t_max   0.652
loop_
_space_group_symop_operation_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_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
Sn Sn 0.5000 0.5000 0.5000 0.0207(2) Uani 1 2 d S . P . .
C1 C 0.3757(9) 0.4595(7) 0.7203(6) 0.0249(19) Uani 1 1 d . . . . .
C2 C 0.2918(9) 0.5202(7) 0.6619(6) 0.0250(19) Uani 1 1 d . . . . .
C3 C 0.1637(9) 0.5742(8) 0.6883(6) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.1187 0.5710 0.7461 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1189(9) 0.6301(8) 0.6162(6) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.0386 0.6750 0.6153 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2138(9) 0.6099(7) 0.5415(6) 0.0258(19) Uani 1 1 d . . . . .
C6 C 0.2084(9) 0.6542(7) 0.4549(6) 0.0235(18) Uani 1 1 d . . . . .
C7 C 0.3027(9) 0.6372(7) 0.3824(6) 0.0241(19) Uani 1 1 d . . . . .
C8 C 0.2895(10) 0.6766(8) 0.2911(6) 0.033(2) Uani 1 1 d . . . . .
H8 H 0.2126 0.7173 0.2687 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4037(10) 0.6466(8) 0.2422(6) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.4222 0.6622 0.1800 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4921(9) 0.5862(7) 0.3025(6) 0.028(2) Uani 1 1 d . . . . .
N11 N 0.3168(7) 0.5416(6) 0.5717(5) 0.0246(16) Uani 1 1 d . . . . .
N12 N 0.4268(7) 0.5817(6) 0.3863(4) 0.0218(15) Uani 1 1 d . . . . .
C13 C 0.3235(10) 0.4430(8) 0.8151(6) 0.0302(19) Uani 1 1 d . . . . .
C16 C 0.2229(11) 0.4108(8) 0.9900(6) 0.036(2) Uani 1 1 d . . . . .
C14A C 0.2672(17) 0.3371(13) 0.8344(10) 0.031(4) Uiso 0.621(16) 1 d . . P A 1
H14A H 0.2635 0.2759 0.7867 0.038 Uiso 0.621(16) 1 calc R U P A 1
C15A C 0.2166(17) 0.3189(13) 0.9212(10) 0.033(4) Uiso 0.621(16) 1 d . . P A 1
H15A H 0.1788 0.2465 0.9337 0.040 Uiso 0.621(16) 1 calc R U P A 1
C17A C 0.271(2) 0.5143(14) 0.9712(12) 0.041(4) Uiso 0.621(16) 1 d . . P A 1
H17A H 0.2701 0.5763 1.0177 0.049 Uiso 0.621(16) 1 calc R U P A 1
C18A C 0.3218(19) 0.5301(14) 0.8834(11) 0.039(4) Uiso 0.621(16) 1 d . . P A 1
H18A H 0.3561 0.6033 0.8708 0.046 Uiso 0.621(16) 1 calc R U P A 1
C14B C 0.196(3) 0.379(2) 0.8251(19) 0.037(7) Uiso 0.379(16) 1 d . . P A 2
H14B H 0.1408 0.3448 0.7694 0.044 Uiso 0.379(16) 1 calc R U P A 2
C15B C 0.141(3) 0.361(2) 0.9102(18) 0.038(7) Uiso 0.379(16) 1 d . . P A 2
H15B H 0.0508 0.3159 0.9138 0.045 Uiso 0.379(16) 1 calc R U P A 2
C17B C 0.348(3) 0.486(2) 0.9824(17) 0.028(6) Uiso 0.379(16) 1 d . . P A 2
H17B H 0.3981 0.5265 1.0377 0.034 Uiso 0.379(16) 1 calc R U P A 2
C18B C 0.400(3) 0.5026(19) 0.8940(16) 0.026(6) Uiso 0.379(16) 1 d . . P A 2
H18B H 0.4847 0.5526 0.8883 0.031 Uiso 0.379(16) 1 calc R U P A 2
I19 I 0.16459(9) 0.38541(7) 1.12662(5) 0.0518(3) Uani 1 1 d . . . . .
C20 C 0.0925(9) 0.7317(7) 0.4383(5) 0.0253(19) Uani 1 1 d . . . . .
C21 C 0.1344(10) 0.8420(8) 0.4230(7) 0.034(2) Uani 1 1 d . . . . .
H21 H 0.2358 0.8674 0.4223 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0277(10) 0.9137(8) 0.4090(7) 0.036(2) Uani 1 1 d . . . . .
H22 H 0.0577 0.9887 0.3989 0.044 Uiso 1 1 calc R U . . .
N23 N -0.1160(8) 0.8817(6) 0.4090(5) 0.0341(19) Uani 1 1 d . . . . .
H23 H -0.1822 0.9288 0.3993 0.041 Uiso 1 1 calc R U . . .
C24 C -0.1561(10) 0.7780(8) 0.4238(6) 0.034(2) Uani 1 1 d . . . . .
H24 H -0.2583 0.7551 0.4241 0.041 Uiso 1 1 calc R U . . .
C25 C -0.0565(9) 0.7005(7) 0.4392(6) 0.028(2) Uani 1 1 d . . . . .
H25 H -0.0905 0.6267 0.4502 0.033 Uiso 1 1 calc R U . . .
O26 O 0.5933(6) 0.6586(5) 0.5549(4) 0.0260(13) Uani 1 1 d . . . . .
O27 O 0.7923(6) 0.6327(5) 0.6477(4) 0.0325(15) Uani 1 1 d . . . . .
C28 C 0.6966(9) 0.6894(7) 0.6208(6) 0.0260(19) Uani 1 1 d . . . . .
C29 C 0.6931(9) 0.8081(8) 0.6648(6) 0.029(2) Uani 1 1 d . . . . .
C30 C 0.8050(10) 0.8560(8) 0.7285(7) 0.036(2) Uani 1 1 d . . . . .
H30 H 0.8874 0.8163 0.7429 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7967(11) 0.9627(9) 0.7717(8) 0.048(3) Uani 1 1 d . . . . .
C32 C 0.6744(12) 1.0214(9) 0.7552(9) 0.053(3) Uani 1 1 d . . . . .
H32 H 0.6684 1.0934 0.7876 0.064 Uiso 1 1 calc R U . . .
C33 C 0.5623(11) 0.9725(8) 0.6907(8) 0.042(2) Uani 1 1 d . . . . .
C34 C 0.5708(10) 0.8675(8) 0.6451(7) 0.031(2) Uani 1 1 d . . . . .
H34 H 0.4940 0.8351 0.6001 0.038 Uiso 1 1 calc R U . . .
Br35 Br 0.9392(8) 1.0178(6) 0.8762(5) 0.0818(19) Uani 0.5 1 d . U P . .
Br' Br 0.9642(8) 1.0365(7) 0.8441(4) 0.0756(17) Uani 0.5 1 d . . P . .
C36 C 0.4299(12) 1.0369(8) 0.6722(10) 0.058(3) Uani 1 1 d . . . . .
O37 O 0.3312(8) 0.9878(6) 0.6130(5) 0.0467(18) Uani 1 1 d . . . . .
O38 O 0.4107(12) 1.1200(9) 0.7285(9) 0.063(5) Uani 0.73(3) 1 d . U P . .
O38' O 0.464(4) 1.137(3) 0.652(3) 0.086(16) Uani 0.27(3) 1 d . U P . .
O39 O 0.3250(18) 0.7733(13) 1.0693(12) 0.146(5) Uiso 1 1 d . . . . .
N40 N 0.365(2) 0.8307(14) 0.9317(13) 0.120(5) Uiso 1 1 d . . . . .
C41 C 0.263(3) 0.7934(18) 0.9922(17) 0.133(7) Uiso 1 1 d . . . . .
H41 H 0.1598 0.7841 0.9775 0.160 Uiso 1 1 calc R U . . .
C42 C 0.525(3) 0.848(2) 0.9653(18) 0.160(9) Uiso 1 1 d . . . . .
H42A H 0.5369 0.8280 1.0299 0.241 Uiso 1 1 calc R U . . .
H42B H 0.5611 0.9267 0.9641 0.241 Uiso 1 1 calc R U . . .
H42C H 0.5810 0.8007 0.9241 0.241 Uiso 1 1 calc R U . . .
C43 C 0.299(3) 0.853(2) 0.838(2) 0.191(12) Uiso 1 1 d . . . . .
H43A H 0.3530 0.8168 0.7877 0.287 Uiso 1 1 calc R U . . .
H43B H 0.3063 0.9336 0.8337 0.287 Uiso 1 1 calc R U . . .
H43C H 0.1955 0.8226 0.8301 0.287 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O26 Sn O26 180.0(3) 2_666 .
O26 Sn N11 95.0(3) 2_666 .
O26 Sn N11 85.0(3) . .
O26 Sn N11 85.0(3) 2_666 2_666
O26 Sn N11 95.0(3) . 2_666
N11 Sn N11 180.0(3) . 2_666
O26 Sn N12 84.2(2) 2_666 2_666
O26 Sn N12 95.8(2) . 2_666
N11 Sn N12 89.6(2) . 2_666
N11 Sn N12 90.4(2) 2_666 2_666
O26 Sn N12 95.8(2) 2_666 .
O26 Sn N12 84.2(2) . .
N11 Sn N12 90.4(2) . .
N11 Sn N12 89.6(2) 2_666 .
N12 Sn N12 180.0 2_666 .
C2 C1 C10 125.4(7) . 2_666
C2 C1 C13 117.7(7) . .
C10 C1 C13 116.9(7) 2_666 .
N11 C2 C1 127.2(7) . .
N11 C2 C3 107.7(7) . .
C1 C2 C3 125.1(7) . .
C4 C3 C2 107.9(7) . .
C4 C3 H3 126.0 . .
C2 C3 H3 126.0 . .
C3 C4 C5 108.0(7) . .
C3 C4 H4 126.0 . .
C5 C4 H4 126.0 . .
N11 C5 C6 125.5(7) . .
N11 C5 C4 107.6(7) . .
C6 C5 C4 126.8(7) . .
C5 C6 C7 127.3(7) . .
C5 C6 C20 116.9(7) . .
C7 C6 C20 115.7(7) . .
N12 C7 C6 126.1(7) . .
N12 C7 C8 107.2(7) . .
C6 C7 C8 126.7(7) . .
C9 C8 C7 109.1(8) . .
C9 C8 H8 125.4 . .
C7 C8 H8 125.4 . .
C8 C9 C10 106.6(8) . .
C8 C9 H9 126.7 . .
C10 C9 H9 126.7 . .
N12 C10 C1 125.9(7) . 2_666
N12 C10 C9 108.3(7) . .
C1 C10 C9 125.8(8) 2_666 .
C2 N11 C5 108.8(6) . .
C2 N11 Sn 125.5(5) . .
C5 N11 Sn 125.1(5) . .
C7 N12 C10 108.7(6) . .
C7 N12 Sn 125.1(5) . .
C10 N12 Sn 126.1(5) . .
C14B C13 C18B 119.5(16) . .
C18A C13 C14A 117.9(11) . .
C14B C13 C1 121.5(13) . .
C18A C13 C1 121.9(10) . .
C18B C13 C1 118.7(12) . .
C14A C13 C1 120.1(9) . .
C17A C16 C15A 121.1(12) . .
C15B C16 C17B 120.3(16) . .
C17A C16 I19 119.4(9) . .
C15B C16 I19 122.5(13) . .
C15A C16 I19 119.4(8) . .
C17B C16 I19 117.1(11) . .
C15A C14A C13 121.6(13) . .
C15A C14A H14A 119.2 . .
C13 C14A H14A 119.2 . .
C14A C15A C16 117.9(13) . .
C14A C15A H15A 121.0 . .
C16 C15A H15A 121.0 . .
C16 C17A C18A 119.7(15) . .
C16 C17A H17A 120.1 . .
C18A C17A H17A 120.1 . .
C13 C18A C17A 121.6(15) . .
C13 C18A H18A 119.2 . .
C17A C18A H18A 119.2 . .
C13 C14B C15B 125(2) . .
C13 C14B H14B 117.7 . .
C15B C14B H14B 117.7 . .
C14B C15B C16 117(2) . .
C14B C15B H15B 121.6 . .
C16 C15B H15B 121.6 . .
C18B C17B C16 121(2) . .
C18B C17B H17B 119.7 . .
C16 C17B H17B 119.7 . .
C13 C18B C17B 118(2) . .
C13 C18B H18B 121.1 . .
C17B C18B H18B 121.1 . .
C25 C20 C21 117.2(7) . .
C25 C20 C6 123.2(8) . .
C21 C20 C6 119.6(8) . .
C22 C21 C20 119.6(9) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
N23 C22 C21 122.4(9) . .
N23 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
C24 N23 C22 118.2(7) . .
C24 N23 H23 120.9 . .
C22 N23 H23 120.9 . .
N23 C24 C25 123.3(9) . .
N23 C24 H24 118.4 . .
C25 C24 H24 118.4 . .
C20 C25 C24 119.3(8) . .
C20 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
C28 O26 Sn 130.8(5) . .
O27 C28 O26 126.3(8) . .
O27 C28 C29 120.2(8) . .
O26 C28 C29 113.6(7) . .
C30 C29 C34 119.7(9) . .
C30 C29 C28 119.9(8) . .
C34 C29 C28 120.3(8) . .
C29 C30 C31 119.3(9) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
C30 C31 C32 121.8(10) . .
C30 C31 Br' 118.7(8) . .
C32 C31 Br' 119.2(9) . .
C30 C31 Br35 117.9(8) . .
C32 C31 Br35 119.1(9) . .
Br' C31 Br35 17.4(3) . .
C33 C32 C31 118.5(10) . .
C33 C32 H32 120.8 . .
C31 C32 H32 120.8 . .
C34 C33 C32 120.4(9) . .
C34 C33 C36 121.2(9) . .
C32 C33 C36 118.4(9) . .
C33 C34 C29 120.3(9) . .
C33 C34 H34 119.8 . .
C29 C34 H34 119.8 . .
Br' Br35 C31 76.3(13) . .
Br35 Br' C31 86.3(14) . .
O38 C36 O37 123.6(10) . .
O38 C36 O38' 59.1(19) . .
O37 C36 O38' 110(2) . .
O38 C36 C33 119.0(11) . .
O37 C36 C33 115.5(8) . .
O38' C36 C33 114.0(19) . .
O38' O38 C36 61.7(19) . .
O38 O38' C36 59(2) . .
C41 N40 C42 119(2) . .
C41 N40 C43 114(2) . .
C42 N40 C43 127(2) . .
O39 C41 N40 112(2) . .
O39 C41 H41 124.1 . .
N40 C41 H41 124.1 . .
N40 C42 H42A 109.5 . .
N40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N40 C43 H43A 109.5 . .
N40 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N40 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn O26 2.080(6) 2_666
Sn O26 2.080(6) .
Sn N11 2.089(6) .
Sn N11 2.089(6) 2_666
Sn N12 2.090(6) 2_666
Sn N12 2.090(6) .
C1 C2 1.403(11) .
C1 C10 1.413(11) 2_666
C1 C13 1.493(12) .
C2 N11 1.370(10) .
C2 C3 1.441(11) .
C3 C4 1.350(12) .
C3 H3 0.9500 .
C4 C5 1.434(11) .
C4 H4 0.9500 .
C5 N11 1.383(10) .
C5 C6 1.397(11) .
C6 C7 1.400(11) .
C6 C20 1.498(11) .
C7 N12 1.368(10) .
C7 C8 1.437(12) .
C8 C9 1.348(12) .
C8 H8 0.9500 .
C9 C10 1.439(12) .
C9 H9 0.9500 .
C10 N12 1.377(10) .
C10 C1 1.413(11) 2_666
C13 C14B 1.36(3) .
C13 C18A 1.363(18) .
C13 C18B 1.39(2) .
C13 C14A 1.396(17) .
C16 C17A 1.346(19) .
C16 C15B 1.38(3) .
C16 C15A 1.401(18) .
C16 C17B 1.42(3) .
C16 I19 2.102(9) .
C14A C15A 1.38(2) .
C14A H14A 0.9500 .
C15A H15A 0.9500 .
C17A C18A 1.39(2) .
C17A H17A 0.9500 .
C18A H18A 0.9500 .
C14B C15B 1.38(4) .
C14B H14B 0.9500 .
C15B H15B 0.9500 .
C17B C18B 1.40(3) .
C17B H17B 0.9500 .
C18B H18B 0.9500 .
C20 C25 1.380(12) .
C20 C21 1.394(13) .
C21 C22 1.379(12) .
C21 H21 0.9500 .
C22 N23 1.334(12) .
C22 H22 0.9500 .
N23 C24 1.315(12) .
N23 H23 0.8800 .
C24 C25 1.385(12) .
C24 H24 0.9500 .
C25 H25 0.9500 .
O26 C28 1.292(10) .
O27 C28 1.224(10) .
C28 C29 1.509(12) .
C29 C30 1.371(13) .
C29 C34 1.409(12) .
C30 C31 1.382(14) .
C30 H30 0.9500 .
C31 C32 1.395(14) .
C31 Br' 1.890(12) .
C31 Br35 1.941(12) .
C32 C33 1.381(15) .
C32 H32 0.9500 .
C33 C34 1.377(13) .
C33 C36 1.517(13) .
C34 H34 0.9500 .
Br35 Br' 0.582(10) .
C36 O38 1.254(15) .
C36 O37 1.260(13) .
C36 O38' 1.29(4) .
O38 O38' 1.25(4) .
O39 C41 1.26(2) .
N40 C41 1.39(2) .
N40 C42 1.49(3) .
N40 C43 1.50(3) .
C41 H41 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N23 H23 O37 0.88 1.77 2.648(9) 173 2_576
