#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:55:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180240 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/26/7112671.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_7112671
loop_
_publ_author_name
'Pedersen, Kasper S.'
'Dreiser, Jan'
'Nehrkorn, Joscha'
'Gysler, Maren'
'Schau-Magnussen, Magnus'
'Schnegg, Alexander'
'Holldack, Karsten'
'Bittl, Robert'
'Piligkos, Stergios'
'Weihe, Høgni'
'Tregenna-Piggott, Philip'
'Waldmann, Oliver'
'Bendix, Jesper'
_publ_section_title
;
 A linear single-molecule magnet based on [Ru(III)(CN)6]3-.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6918
_journal_page_last               6920
_journal_paper_doi               10.1039/c1cc12158h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C40 H32 Br4 Mn2 N10 O6 Ru, C8 H20 N'
_chemical_formula_sum            'C48 H52 Br4 Mn2 N11 O6 Ru'
_chemical_formula_weight         1409.60
_chemical_name_common
;
Tetraethylammonium (bis((N,N'-Bis(5-
bromosalicylidene)ethylenediamine)(methanol)manganese(iii)) mu-
(hexacyanidoruthenate(iii)))
;
_chemical_name_systematic
;
Tetraethylammonium
{bis[(N,N'-Bis(5-bromosalicylidene)ethylenediamine)(methanol)manganese(iii)]
μ-[hexacyanidoruthenate(iii)]}
;
_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                 115.318(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3004(16)
_cell_length_b                   15.5434(18)
_cell_length_c                   15.689(3)
_cell_measurement_reflns_used    57348
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      32.11
_cell_measurement_theta_min      1.83
_cell_volume                     2711.5(7)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'ω and φ scans'
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            130903
_diffrn_reflns_theta_full        32.11
_diffrn_reflns_theta_max         32.11
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    3.738
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.111
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         9444
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0277
_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)+(0.0152P)²+3.1455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                7878
_reflns_number_total             9444
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1cc12158h.txt
_cod_data_source_block           MnRuMn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2711.5(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7112671
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
Ru Ru 0.0000 0.5000 0.0000 0.01310(4) Uani 1 2 d S . .
C1 C -0.06412(15) 0.47625(12) 0.09836(12) 0.0164(3) Uani 1 1 d . . .
N1 N -0.09576(14) 0.45858(11) 0.15571(11) 0.0203(3) Uani 1 1 d . . .
C4 C 0.17219(17) 0.50260(13) 0.10634(13) 0.0216(3) Uani 1 1 d . . .
N4 N 0.26930(16) 0.50370(14) 0.16600(13) 0.0326(4) Uani 1 1 d . . .
C5 C -0.01346(19) 0.63067(13) 0.00986(13) 0.0227(4) Uani 1 1 d . . .
N5 N -0.0207(2) 0.70425(12) 0.01235(14) 0.0372(5) Uani 1 1 d . . .
Mn Mn -0.03319(2) 0.416691(16) 0.306602(18) 0.01230(5) Uani 1 1 d . . .
O1 O 0.04774(14) 0.37159(9) 0.45646(9) 0.0239(3) Uani 1 1 d D . .
H1 H 0.045(3) 0.3214(11) 0.467(2) 0.036 Uiso 1 1 d D . .
C10 C 0.13773(18) 0.41021(14) 0.53862(13) 0.0249(4) Uani 1 1 d . . .
H10A H 0.2171 0.4001 0.5399 0.030 Uiso 1 1 calc R . .
H10B H 0.1351 0.3848 0.5949 0.030 Uiso 1 1 calc R . .
H10C H 0.1230 0.4722 0.5376 0.030 Uiso 1 1 calc R . .
N2 N 0.11791(12) 0.38497(9) 0.29645(10) 0.0142(3) Uani 1 1 d . . .
O2 O 0.02586(11) 0.52749(8) 0.35160(9) 0.0168(2) Uani 1 1 d . . .
N3 N -0.06845(13) 0.29156(9) 0.27674(10) 0.0146(3) Uani 1 1 d . . .
O3 O -0.18458(11) 0.43481(8) 0.30710(9) 0.0176(2) Uani 1 1 d . . .
C2 C 0.10789(15) 0.30302(11) 0.24666(13) 0.0170(3) Uani 1 1 d . . .
H2A H 0.1887 0.2789 0.2625 0.020 Uiso 1 1 calc R . .
H2B H 0.0665 0.3118 0.1776 0.020 Uiso 1 1 calc R . .
C3 C 0.03576(15) 0.24249(11) 0.27873(13) 0.0177(3) Uani 1 1 d . . .
H3A H 0.0079 0.1922 0.2360 0.021 Uiso 1 1 calc R . .
H3B H 0.0860 0.2215 0.3434 0.021 Uiso 1 1 calc R . .
C11 C 0.13810(15) 0.55474(11) 0.38640(12) 0.0156(3) Uani 1 1 d . . .
C12 C 0.16844(17) 0.63012(12) 0.44192(13) 0.0198(3) Uani 1 1 d . . .
H12 H 0.1084 0.6586 0.4544 0.024 Uiso 1 1 calc R . .
C13 C 0.28335(17) 0.66328(12) 0.47835(14) 0.0218(3) Uani 1 1 d . . .
H13 H 0.3026 0.7131 0.5171 0.026 Uiso 1 1 calc R . .
C14 C 0.37156(16) 0.62355(12) 0.45815(13) 0.0205(3) Uani 1 1 d . . .
C15 C 0.34674(16) 0.54934(12) 0.40576(13) 0.0192(3) Uani 1 1 d . . .
H15 H 0.4076 0.5226 0.3930 0.023 Uiso 1 1 calc R . .
C16 C 0.23060(15) 0.51285(11) 0.37085(12) 0.0156(3) Uani 1 1 d . . .
C17 C 0.21337(15) 0.43140(11) 0.32264(12) 0.0157(3) Uani 1 1 d . . .
H17 H 0.2770 0.4106 0.3093 0.019 Uiso 1 1 calc R . .
Br1 Br 0.527964(17) 0.672441(13) 0.503130(16) 0.02750(5) Uani 1 1 d . . .
C21 C -0.27330(15) 0.38067(12) 0.28977(12) 0.0157(3) Uani 1 1 d . . .
C22 C -0.38129(16) 0.41297(12) 0.28902(13) 0.0193(3) Uani 1 1 d . . .
H22 H -0.3862 0.4720 0.3026 0.023 Uiso 1 1 calc R . .
C23 C -0.47980(16) 0.36033(14) 0.26892(13) 0.0219(4) Uani 1 1 d . . .
H23 H -0.5524 0.3837 0.2666 0.026 Uiso 1 1 calc R . .
C24 C -0.47247(16) 0.27310(14) 0.25208(14) 0.0234(4) Uani 1 1 d . . .
C25 C -0.36862(17) 0.23820(13) 0.25357(14) 0.0232(4) Uani 1 1 d . . .
H25 H -0.3645 0.1784 0.2428 0.028 Uiso 1 1 calc R . .
C26 C -0.26831(15) 0.29156(12) 0.27120(12) 0.0174(3) Uani 1 1 d . . .
C27 C -0.16412(15) 0.25158(12) 0.26799(12) 0.0174(3) Uani 1 1 d . . .
H27 H -0.1665 0.1911 0.2587 0.021 Uiso 1 1 calc R . .
Br2 Br -0.608692(19) 0.201490(17) 0.22362(2) 0.03870(6) Uani 1 1 d . . .
N6 N 0.5000 0.0000 0.5000 0.0209(4) Uani 1 2 d S . .
C30 C 0.5318(4) 0.0444(3) 0.4229(3) 0.0230(8) Uani 0.506(4) 1 d P A 1
H30A H 0.4589 0.0702 0.3728 0.028 Uiso 0.506(4) 1 calc PR A 1
H30B H 0.5652 0.0017 0.3938 0.028 Uiso 0.506(4) 1 calc PR A 1
C31 C 0.6289(3) 0.11711(16) 0.4757(3) 0.0535(9) Uani 1 1 d . A 1
H31A H 0.6526 0.1456 0.4305 0.080 Uiso 1 1 calc R A 1
H31B H 0.6998 0.0908 0.5259 0.080 Uiso 1 1 calc R A 1
H31C H 0.5941 0.1595 0.5031 0.080 Uiso 1 1 calc R A 1
C32 C 0.4052(3) -0.0649(2) 0.4451(3) 0.0201(8) Uani 0.494(4) 1 d P . 2
H32A H 0.4361 -0.1056 0.4122 0.024 Uiso 0.494(4) 1 calc PR A 2
H32B H 0.3331 -0.0358 0.3976 0.024 Uiso 0.494(4) 1 calc PR A 2
C40 C 0.6048(3) -0.0307(3) 0.5788(3) 0.0260(9) Uani 0.506(4) 1 d P A 3
H40A H 0.5816 -0.0529 0.6279 0.031 Uiso 0.506(4) 1 calc PR A 3
H40B H 0.6621 0.0173 0.6063 0.031 Uiso 0.506(4) 1 calc PR A 3
C41 C 0.6708(2) -0.10890(19) 0.5450(3) 0.0532(8) Uani 1 1 d . A 3
H41A H 0.7419 -0.1295 0.5996 0.080 Uiso 1 1 calc R A 3
H41B H 0.6951 -0.0866 0.4973 0.080 Uiso 1 1 calc R A 3
H41C H 0.6142 -0.1566 0.5181 0.080 Uiso 1 1 calc R A 3
C42 C 0.4410(4) 0.0725(3) 0.5363(3) 0.0235(9) Uani 0.494(4) 1 d P . 4
H42A H 0.4184 0.0484 0.5850 0.028 Uiso 0.494(4) 1 calc PR A 4
H42B H 0.4999 0.1192 0.5656 0.028 Uiso 0.494(4) 1 calc PR A 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Ru Ru -1.2594 0.8363 '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
C1 Ru C1 180.00(4) . 3_565
C1 Ru C5 93.00(7) . .
C1 Ru C5 87.00(7) 3_565 .
C1 Ru C5 87.00(7) . 3_565
C1 Ru C5 93.00(7) 3_565 3_565
C5 Ru C5 180.0 . 3_565
C1 Ru C4 89.26(7) . .
C1 Ru C4 90.74(7) 3_565 .
C5 Ru C4 90.44(8) . .
C5 Ru C4 89.56(8) 3_565 .
C1 Ru C4 90.74(7) . 3_565
C1 Ru C4 89.26(7) 3_565 3_565
C5 Ru C4 89.56(8) . 3_565
C5 Ru C4 90.44(8) 3_565 3_565
C4 Ru C4 180.0 . 3_565
N1 C1 Ru 175.86(16) . .
C1 N1 Mn 144.12(14) . .
N4 C4 Ru 179.6(2) . .
N5 C5 Ru 177.55(17) . .
O2 Mn O3 94.88(5) . .
O2 Mn N2 91.88(6) . .
O3 Mn N2 173.02(6) . .
O2 Mn N3 169.86(6) . .
O3 Mn N3 91.75(6) . .
N2 Mn N3 81.79(6) . .
O2 Mn O1 88.03(5) . .
O3 Mn O1 92.23(6) . .
N2 Mn O1 89.74(6) . .
N3 Mn O1 84.04(6) . .
O2 Mn N1 91.91(6) . .
O3 Mn N1 93.84(6) . .
N2 Mn N1 84.18(6) . .
N3 Mn N1 95.30(6) . .
O1 Mn N1 173.91(6) . .
C10 O1 Mn 130.05(12) . .
C10 O1 H1 108(2) . .
Mn O1 H1 119(2) . .
O1 C10 H10A 109.5 . .
O1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C17 N2 C2 120.85(14) . .
C17 N2 Mn 126.18(12) . .
C2 N2 Mn 112.78(10) . .
C11 O2 Mn 128.03(11) . .
C27 N3 C3 119.87(15) . .
C27 N3 Mn 126.22(12) . .
C3 N3 Mn 113.35(11) . .
C21 O3 Mn 129.71(11) . .
N2 C2 C3 106.77(14) . .
N2 C2 H2A 110.4 . .
C3 C2 H2A 110.4 . .
N2 C2 H2B 110.4 . .
C3 C2 H2B 110.4 . .
H2A C2 H2B 108.6 . .
N3 C3 C2 107.28(14) . .
N3 C3 H3A 110.3 . .
C2 C3 H3A 110.3 . .
N3 C3 H3B 110.3 . .
C2 C3 H3B 110.3 . .
H3A C3 H3B 108.5 . .
O2 C11 C12 118.41(16) . .
O2 C11 C16 123.76(16) . .
C12 C11 C16 117.83(16) . .
C13 C12 C11 121.33(17) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C14 119.91(17) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.77(17) . .
C15 C14 Br1 119.25(14) . .
C13 C14 Br1 119.98(14) . .
C14 C15 C16 119.92(17) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C11 120.10(16) . .
C15 C16 C17 116.95(15) . .
C11 C16 C17 122.92(15) . .
N2 C17 C16 124.67(15) . .
N2 C17 H17 117.7 . .
C16 C17 H17 117.7 . .
O3 C21 C22 117.97(16) . .
O3 C21 C26 124.22(15) . .
C22 C21 C26 117.80(16) . .
C23 C22 C21 121.33(18) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C22 C23 C24 119.89(17) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C25 C24 C23 120.99(17) . .
C25 C24 Br2 119.43(16) . .
C23 C24 Br2 119.57(14) . .
C24 C25 C26 119.86(18) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C25 C26 C21 120.08(16) . .
C25 C26 C27 117.03(17) . .
C21 C26 C27 122.88(16) . .
N3 C27 C26 125.01(17) . .
N3 C27 H27 117.5 . .
C26 C27 H27 117.5 . .
C40 N6 C40 179.999(1) 3_656 .
C40 N6 C32 62.5(2) 3_656 .
C40 N6 C32 117.5(2) . .
C40 N6 C32 117.5(2) 3_656 3_656
C40 N6 C32 62.5(2) . 3_656
C32 N6 C32 180.0 . 3_656
C40 N6 C42 108.1(2) 3_656 3_656
C40 N6 C42 71.9(2) . 3_656
C32 N6 C42 71.2(2) . 3_656
C32 N6 C42 108.8(2) 3_656 3_656
C40 N6 C42 71.9(2) 3_656 .
C40 N6 C42 108.1(2) . .
C32 N6 C42 108.8(2) . .
C32 N6 C42 71.2(2) 3_656 .
C42 N6 C42 179.999(2) 3_656 .
C40 N6 C30 112.3(2) 3_656 3_656
C40 N6 C30 67.7(2) . 3_656
C32 N6 C30 76.1(2) . 3_656
C32 N6 C30 103.9(2) 3_656 3_656
C42 N6 C30 105.5(2) 3_656 3_656
C42 N6 C30 74.5(2) . 3_656
C40 N6 C30 67.7(2) 3_656 .
C40 N6 C30 112.3(2) . .
C32 N6 C30 103.9(2) . .
C32 N6 C30 76.1(2) 3_656 .
C42 N6 C30 74.5(2) 3_656 .
C42 N6 C30 105.5(2) . .
C30 N6 C30 180.00(15) 3_656 .
N6 C30 C31 106.8(3) . .
N6 C30 H30A 110.4 . .
C31 C30 H30A 110.4 . .
N6 C30 H30B 110.4 . .
C31 C30 H30B 110.4 . .
H30A C30 H30B 108.6 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N6 C32 C31 106.1(2) . 3_656
N6 C32 H32A 110.5 . .
C31 C32 H32A 110.5 3_656 .
N6 C32 H32B 110.5 . .
C31 C32 H32B 110.5 3_656 .
H32A C32 H32B 108.7 . .
N6 C40 C41 110.4(3) . .
N6 C40 H40A 109.6 . .
C41 C40 H40A 109.6 . .
N6 C40 H40B 109.6 . .
C41 C40 H40B 109.6 . .
H40A C40 H40B 108.1 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C41 C42 N6 110.7(3) 3_656 .
C41 C42 H42A 109.5 3_656 .
N6 C42 H42A 109.5 . .
C41 C42 H42B 109.5 3_656 .
N6 C42 H42B 109.5 . .
H42A C42 H42B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru C1 2.0447(17) .
Ru C1 2.0448(18) 3_565
Ru C5 2.049(2) .
Ru C5 2.049(2) 3_565
Ru C4 2.0613(19) .
Ru C4 2.0613(19) 3_565
C1 N1 1.156(2) .
N1 Mn 2.2499(16) .
C4 N4 1.161(3) .
C5 N5 1.149(3) .
Mn O2 1.8850(13) .
Mn O3 1.8866(12) .
Mn N2 1.9940(14) .
Mn N3 2.0041(15) .
Mn O1 2.2380(14) .
O1 C10 1.424(2) .
O1 H1 0.799(17) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
N2 C17 1.287(2) .
N2 C2 1.472(2) .
O2 C11 1.319(2) .
N3 C27 1.285(2) .
N3 C3 1.480(2) .
O3 C21 1.311(2) .
C2 C3 1.519(2) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C11 C12 1.412(2) .
C11 C16 1.420(2) .
C12 C13 1.378(3) .
C12 H12 0.9500 .
C13 C14 1.398(3) .
C13 H13 0.9500 .
C14 C15 1.373(3) .
C14 Br1 1.9014(18) .
C15 C16 1.412(2) .
C15 H15 0.9500 .
C16 C17 1.443(2) .
C17 H17 0.9500 .
C21 C22 1.415(2) .
C21 C26 1.422(3) .
C22 C23 1.382(3) .
C22 H22 0.9500 .
C23 C24 1.392(3) .
C23 H23 0.9500 .
C24 C25 1.379(3) .
C24 Br2 1.8989(19) .
C25 C26 1.412(2) .
C25 H25 0.9500 .
C26 C27 1.444(2) .
C27 H27 0.9500 .
N6 C40 1.433(4) 3_656
N6 C40 1.433(4) .
N6 C32 1.504(3) .
N6 C32 1.504(4) 3_656
N6 C42 1.573(4) 3_656
N6 C42 1.573(4) .
N6 C30 1.580(4) 3_656
N6 C30 1.580(4) .
C30 C31 1.595(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C31 1.681(5) 3_656
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C40 C41 1.669(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C41 1.529(5) 3_656
C42 H42A 0.9900 .
C42 H42B 0.9900 .
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
O1 H1 N5 0.799(17) 1.898(17) 2.693(2) 173(3) 2_545
