#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:22:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180335 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/04/7200415.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_7200415
loop_
_publ_author_name
'Piepenbrock, Marc-Oliver M.'
'Anderson, Kirsty M.'
'Sansam, Benedict C. R.'
'Clarke, Nigel'
'Steed, Jonathan W.'
_publ_section_title
;
 Structural similarity of hydrogen-bonded and metal-coordinated abiotic
 base pairs allows oligonucleotide-like mutual stacking,
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              118
_journal_paper_doi               10.1039/b815252g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C96 H112 Br4 Cu2 N24 O8'
_chemical_formula_weight         2176.82
_chemical_name_common            ssh0471
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.71(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.342(6)
_cell_length_b                   17.226(18)
_cell_length_c                   17.589(17)
_cell_measurement_temperature    120(2)
_cell_volume                     5105(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XSeed interface to POVRay'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69410
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35601
_diffrn_reflns_theta_full        24.24
_diffrn_reflns_theta_max         24.24
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  0.9904
_exptl_absorpt_correction_T_min  0.9624
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.395
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.156(18)
_refine_ls_extinction_coef       0.0250(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         17333
_refine_ls_number_restraints     817
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.1071
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1647P)²+20.8155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2700
_refine_ls_wR_factor_ref         0.2887
_reflns_number_gt                12230
_reflns_number_total             17333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815252g.txt
_cod_data_source_block           471_SQ.CIF
_cod_original_cell_volume        5105(7)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7200415
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.24616(9) 0.49269(10) 0.49703(9) 0.0356(3) Uani 1 1 d . . .
Cu1 Cu 0.20799(9) 0.49215(9) 0.33509(10) 0.0327(4) Uani 1 1 d . . .
O1 O 0.0960(5) 0.5022(5) 0.3285(6) 0.040(2) Uani 1 1 d U . .
N1 N 0.2156(6) 0.6061(7) 0.3206(7) 0.032(3) Uani 1 1 d U . .
C1 C 0.2777(8) 0.6359(8) 0.2932(9) 0.039(3) Uani 1 1 d U . .
H1 H 0.3138 0.6015 0.2773 0.046 Uiso 1 1 calc R . .
Br2 Br 0.83549(14) 0.47877(13) 0.80158(13) 0.0794(6) Uani 1 1 d . . .
Cu2 Cu 0.28747(9) 0.49497(9) 0.65904(10) 0.0327(4) Uani 1 1 d . . .
O2 O 0.0587(6) 0.4409(6) 0.1305(7) 0.052(3) Uani 1 1 d U . .
N2 N 0.0988(7) 0.6304(6) 0.3666(8) 0.041(3) Uani 1 1 d U . .
H2 H 0.0749 0.6642 0.3906 0.049 Uiso 1 1 calc R . .
C2 C 0.2880(9) 0.7149(7) 0.2885(10) 0.046(4) Uani 1 1 d U . .
H2A H 0.3325 0.7335 0.2712 0.055 Uiso 1 1 calc R . .
Br3 Br 0.47186(8) 0.26289(9) 0.50033(9) 0.0421(4) Uani 1 1 d . . .
O3 O 0.3162(5) 0.4779(5) 0.3309(6) 0.034(2) Uani 1 1 d U . .
N3 N 0.0024(7) 0.5506(6) 0.3866(8) 0.041(3) Uani 1 1 d U . .
H3 H -0.0216 0.5932 0.3963 0.049 Uiso 1 1 calc R . .
C3 C 0.2329(9) 0.7713(10) 0.3090(11) 0.053(4) Uani 1 1 d U . .
H3A H 0.2402 0.8258 0.3066 0.064 Uiso 1 1 calc R . .
Br4 Br 0.02396(8) 0.72056(8) 0.49549(9) 0.0425(4) Uani 1 1 d . . .
O4 O 0.2473(6) 0.5267(6) 0.1321(7) 0.052(3) Uani 1 1 d U . .
N4 N -0.0439(7) 0.5253(7) 0.1079(8) 0.043(3) Uani 1 1 d U . .
H4 H -0.0573 0.5747 0.1037 0.052 Uiso 1 1 calc R . .
C4 C 0.1686(8) 0.7382(7) 0.3324(10) 0.038(3) Uani 1 1 d U . .
H4A H 0.1284 0.7701 0.3444 0.046 Uiso 1 1 calc R . .
O5 O 0.2791(4) 0.6051(5) 0.6627(5) 0.0257(19) Uani 1 1 d U . .
N5 N 0.0867(9) 0.5703(7) 0.1261(9) 0.052(3) Uani 1 1 d U . .
H5 H 0.1372 0.5575 0.1359 0.062 Uiso 1 1 calc R . .
C5 C 0.1645(8) 0.6565(7) 0.3380(8) 0.032(3) Uani 1 1 d U . .
O6 O 0.3751(6) 0.5872(6) 0.8478(7) 0.051(3) Uani 1 1 d U . .
N6 N 0.0003(9) 0.6719(8) 0.1126(10) 0.063(4) Uani 1 1 d U . .
C6 C 0.0717(8) 0.5585(9) 0.3593(10) 0.043(4) Uani 1 1 d U . .
O7 O 0.3014(5) 0.3853(6) 0.6659(6) 0.038(2) Uani 1 1 d U . .
N7 N 0.1920(6) 0.3765(6) 0.3233(8) 0.035(3) Uani 1 1 d U . .
C7 C -0.0318(8) 0.4774(7) 0.4000(8) 0.032(3) Uani 1 1 d U . .
O8 O 0.2924(6) 0.3997(7) 0.8627(7) 0.053(3) Uani 1 1 d U . .
N8 N 0.3303(6) 0.3533(6) 0.3747(7) 0.033(3) Uani 1 1 d U . .
H8 H 0.3649 0.3206 0.4022 0.039 Uiso 1 1 calc R . .
C8 C -0.1010(9) 0.4983(10) 0.4340(10) 0.052(4) Uani 1 1 d U . .
H8A H -0.0813 0.5151 0.4884 0.078 Uiso 1 1 calc R . .
H8B H -0.1353 0.4529 0.4324 0.078 Uiso 1 1 calc R . .
H8C H -0.1312 0.5406 0.4035 0.078 Uiso 1 1 calc R . .
N9 N 0.4382(6) 0.4327(7) 0.3949(7) 0.036(3) Uani 1 1 d U . .
H9 H 0.4669 0.3904 0.4069 0.043 Uiso 1 1 calc R . .
C9 C 0.0305(9) 0.4282(7) 0.4614(9) 0.043(4) Uani 1 1 d U . .
H9A H 0.0807 0.4258 0.4450 0.064 Uiso 1 1 calc R . .
H9B H 0.0101 0.3756 0.4642 0.064 Uiso 1 1 calc R . .
H9C H 0.0395 0.4529 0.5129 0.064 Uiso 1 1 calc R . .
N10 N 0.3452(7) 0.4415(6) 0.1213(7) 0.037(3) Uani 1 1 d U . .
H10 H 0.3586 0.3921 0.1240 0.044 Uiso 1 1 calc R . .
C10 C -0.0596(7) 0.4316(7) 0.3244(9) 0.031(3) Uani 1 1 d U . .
N11 N 0.2204(7) 0.3998(6) 0.1351(8) 0.042(3) Uani 1 1 d U . .
H11 H 0.1724 0.4146 0.1372 0.050 Uiso 1 1 calc R . .
C11 C -0.0755(10) 0.3502(9) 0.3275(10) 0.048(4) Uani 1 1 d U . .
H11A H -0.0639 0.3236 0.3762 0.058 Uiso 1 1 calc R . .
N12 N 0.3086(8) 0.2944(9) 0.1522(10) 0.066(4) Uani 1 1 d U . .
C12 C -0.1079(8) 0.3107(7) 0.2589(9) 0.039(3) Uani 1 1 d U . .
H12 H -0.1247 0.2584 0.2607 0.047 Uiso 1 1 calc R . .
N13 N 0.1766(6) 0.4835(6) 0.6760(7) 0.033(3) Uani 1 1 d U . .
C13 C -0.1159(10) 0.3488(9) 0.1856(10) 0.048(4) Uani 1 1 d U . .
H13 H -0.1337 0.3196 0.1389 0.057 Uiso 1 1 calc R . .
N14 N 0.1432(7) 0.6093(6) 0.6223(8) 0.040(3) Uani 1 1 d U . .
H14 H 0.1033 0.6357 0.5936 0.048 Uiso 1 1 calc R . .
C14 C -0.0996(9) 0.4231(8) 0.1801(9) 0.042(3) Uani 1 1 d U . .
N15 N 0.2148(6) 0.7119(7) 0.6017(7) 0.038(3) Uani 1 1 d U . .
H15 H 0.1702 0.7386 0.5920 0.046 Uiso 1 1 calc R . .
C15 C -0.0745(8) 0.4698(8) 0.2517(9) 0.039(3) Uani 1 1 d U . .
H15A H -0.0685 0.5245 0.2489 0.047 Uiso 1 1 calc R . .
N16 N 0.3016(7) 0.6889(6) 0.8753(7) 0.036(3) Uani 1 1 d U . .
H16 H 0.2534 0.7040 0.8762 0.043 Uiso 1 1 calc R . .
C16 C -0.1068(10) 0.4671(10) 0.1008(8) 0.049(4) Uani 1 1 d U . .
N17 N 0.2531(6) 0.5617(7) 0.8588(8) 0.043(3) Uani 1 1 d U . .
H17 H 0.2595 0.5151 0.8409 0.051 Uiso 1 1 calc R . .
C17 C -0.1853(10) 0.5137(8) 0.0886(11) 0.051(4) Uani 1 1 d U . .
H17A H -0.1757 0.5619 0.1190 0.076 Uiso 1 1 calc R . .
H17B H -0.2251 0.4826 0.1062 0.076 Uiso 1 1 calc R . .
H17C H -0.2047 0.5261 0.0330 0.076 Uiso 1 1 calc R . .
N18 N 0.1531(10) 0.6456(9) 0.8806(11) 0.075(5) Uani 1 1 d U . .
C18 C -0.1086(12) 0.4127(10) 0.0357(11) 0.065(5) Uani 1 1 d U . .
H18A H -0.1455 0.4320 -0.0116 0.098 Uiso 1 1 calc R . .
H18B H -0.1263 0.3615 0.0493 0.098 Uiso 1 1 calc R . .
H18C H -0.0553 0.4083 0.0262 0.098 Uiso 1 1 calc R . .
N19 N 0.4046(7) 0.5047(6) 0.6699(7) 0.034(3) Uani 1 1 d U . .
C19 C 0.0351(9) 0.5062(9) 0.1207(9) 0.045(3) Uani 1 1 d U . .
N20 N 0.4152(6) 0.3775(6) 0.6250(7) 0.033(3) Uani 1 1 d U . .
H20 H 0.4408 0.3479 0.5984 0.039 Uiso 1 1 calc R . .
C20 C 0.0741(8) 0.6455(8) 0.1193(10) 0.042(3) Uani 1 1 d U . .
N21 N 0.3296(6) 0.2760(6) 0.6089(7) 0.034(2) Uani 1 1 d U . .
H21 H 0.3689 0.2479 0.6000 0.040 Uiso 1 1 calc R . .
C21 C 0.1401(9) 0.6933(9) 0.1139(10) 0.044(4) Uani 1 1 d U . .
H21A H 0.1900 0.6741 0.1092 0.053 Uiso 1 1 calc R . .
N22 N 0.3842(7) 0.3020(7) 0.8831(7) 0.041(3) Uani 1 1 d U . .
H22 H 0.4342 0.2892 0.8873 0.049 Uiso 1 1 calc R . .
C22 C 0.1205(10) 0.7757(11) 0.1166(11) 0.060(5) Uani 1 1 d U . .
H22A H 0.1632 0.8110 0.1197 0.072 Uiso 1 1 calc R . .
N23 N 0.4195(7) 0.4278(7) 0.8630(8) 0.046(3) Uani 1 1 d U . .
H23 H 0.4024 0.4756 0.8525 0.055 Uiso 1 1 calc R . .
C23 C 0.0580(12) 0.8034(10) 0.1153(13) 0.071(6) Uani 1 1 d U . .
H23A H 0.0510 0.8581 0.1168 0.086 Uiso 1 1 calc R . .
N24 N 0.5285(7) 0.3443(6) 0.8652(9) 0.049(3) Uani 1 1 d U . .
C24 C -0.0054(12) 0.7521(12) 0.1116(14) 0.079(6) Uani 1 1 d U . .
H24 H -0.0564 0.7741 0.1080 0.095 Uiso 1 1 calc R . .
C25 C 0.1197(8) 0.3467(9) 0.2953(9) 0.044(3) Uani 1 1 d U . .
H25 H 0.0769 0.3808 0.2740 0.052 Uiso 1 1 calc R . .
C26 C 0.1050(8) 0.2678(8) 0.2961(11) 0.052(4) Uani 1 1 d U . .
H26 H 0.0520 0.2493 0.2802 0.062 Uiso 1 1 calc R . .
C27 C 0.1691(8) 0.2130(8) 0.3207(10) 0.046(4) Uani 1 1 d U . .
H27 H 0.1613 0.1584 0.3199 0.055 Uiso 1 1 calc R . .
C28 C 0.2434(9) 0.2476(7) 0.3458(9) 0.041(3) Uani 1 1 d U . .
H28 H 0.2877 0.2144 0.3635 0.050 Uiso 1 1 calc R . .
C29 C 0.2567(8) 0.3235(8) 0.3467(8) 0.035(3) Uani 1 1 d U . .
C30 C 0.3595(8) 0.4247(7) 0.3673(9) 0.037(3) Uani 1 1 d U . .
C31 C 0.4805(8) 0.5098(8) 0.4064(8) 0.038(3) Uani 1 1 d U . .
C32 C 0.4460(10) 0.5595(9) 0.4587(9) 0.046(4) Uani 1 1 d U . .
H32A H 0.3911 0.5724 0.4328 0.070 Uiso 1 1 calc R . .
H32B H 0.4772 0.6073 0.4704 0.070 Uiso 1 1 calc R . .
H32C H 0.4471 0.5316 0.5075 0.070 Uiso 1 1 calc R . .
C33 C 0.5665(8) 0.4877(9) 0.4369(9) 0.047(4) Uani 1 1 d U . .
H33A H 0.5988 0.5349 0.4480 0.070 Uiso 1 1 calc R . .
H33B H 0.5841 0.4567 0.3975 0.070 Uiso 1 1 calc R . .
H33C H 0.5724 0.4574 0.4850 0.070 Uiso 1 1 calc R . .
C34 C 0.4743(7) 0.5502(7) 0.3247(9) 0.032(3) Uani 1 1 d U . .
C35 C 0.4916(9) 0.6281(9) 0.3208(10) 0.045(4) Uani 1 1 d U . .
H35 H 0.5092 0.6564 0.3681 0.054 Uiso 1 1 calc R . .
C36 C 0.4842(9) 0.6657(8) 0.2513(10) 0.046(4) Uani 1 1 d U . .
H36 H 0.4996 0.7186 0.2511 0.056 Uiso 1 1 calc R . .
C37 C 0.4547(8) 0.6279(10) 0.1809(10) 0.046(4) Uani 1 1 d U . .
H37 H 0.4478 0.6544 0.1324 0.056 Uiso 1 1 calc R . .
C38 C 0.4347(8) 0.5468(9) 0.1839(9) 0.042(3) Uani 1 1 d U . .
C39 C 0.4451(7) 0.5086(8) 0.2541(8) 0.034(3) Uani 1 1 d U . .
H39 H 0.4328 0.4550 0.2555 0.041 Uiso 1 1 calc R . .
C40 C 0.4036(8) 0.4992(7) 0.1075(8) 0.032(3) Uani 1 1 d U . .
C41 C 0.3657(9) 0.5500(10) 0.0360(10) 0.050(4) Uani 1 1 d U . .
H41A H 0.3375 0.5167 -0.0069 0.075 Uiso 1 1 calc R . .
H41B H 0.4073 0.5790 0.0191 0.075 Uiso 1 1 calc R . .
H41C H 0.3281 0.5864 0.0504 0.075 Uiso 1 1 calc R . .
C42 C 0.4724(10) 0.4492(10) 0.0913(12) 0.059(4) Uani 1 1 d U . .
H42A H 0.4922 0.4143 0.1357 0.088 Uiso 1 1 calc R . .
H42B H 0.5156 0.4832 0.0844 0.088 Uiso 1 1 calc R . .
H42C H 0.4531 0.4185 0.0437 0.088 Uiso 1 1 calc R . .
C43 C 0.2731(9) 0.4606(10) 0.1298(10) 0.053(4) Uani 1 1 d U . .
C44 C 0.2323(9) 0.3211(9) 0.1375(9) 0.047(4) Uani 1 1 d U . .
C45 C 0.1687(13) 0.2680(10) 0.1270(11) 0.061(5) Uani 1 1 d U . .
H45 H 0.1163 0.2883 0.1136 0.073 Uiso 1 1 calc R . .
C46 C 0.1768(10) 0.1949(9) 0.1341(12) 0.057(5) Uani 1 1 d U . .
H46 H 0.1316 0.1625 0.1296 0.068 Uiso 1 1 calc R . .
C47 C 0.2525(10) 0.1627(10) 0.1486(13) 0.066(5) Uani 1 1 d U . .
H47 H 0.2612 0.1082 0.1515 0.079 Uiso 1 1 calc R . .
C48 C 0.3143(12) 0.2154(12) 0.1584(12) 0.069(5) Uani 1 1 d U . .
H48 H 0.3664 0.1944 0.1707 0.083 Uiso 1 1 calc R . .
C49 C 0.1537(8) 0.4172(8) 0.7063(9) 0.042(3) Uani 1 1 d U . .
H49 H 0.1905 0.3756 0.7193 0.050 Uiso 1 1 calc R . .
C50 C 0.0767(9) 0.4085(11) 0.7189(10) 0.054(4) Uani 1 1 d U . .
H50 H 0.0624 0.3621 0.7415 0.064 Uiso 1 1 calc R . .
C51 C 0.0240(10) 0.4663(9) 0.6988(11) 0.053(4) Uani 1 1 d U . .
H51 H -0.0280 0.4599 0.7066 0.063 Uiso 1 1 calc R . .
C52 C 0.0424(8) 0.5329(8) 0.6678(9) 0.039(3) Uani 1 1 d U . .
H52 H 0.0046 0.5735 0.6543 0.047 Uiso 1 1 calc R . .
C53 C 0.1219(7) 0.5413(7) 0.6555(9) 0.034(3) Uani 1 1 d U . .
C54 C 0.2147(10) 0.6407(8) 0.6274(9) 0.044(4) Uani 1 1 d U . .
C55 C 0.2876(7) 0.7491(7) 0.5885(9) 0.038(3) Uani 1 1 d U . .
C56 C 0.3216(8) 0.7000(8) 0.5276(9) 0.038(3) Uani 1 1 d U . .
H56A H 0.3510 0.6553 0.5541 0.057 Uiso 1 1 calc R . .
H56B H 0.3572 0.7326 0.5054 0.057 Uiso 1 1 calc R . .
H56C H 0.2776 0.6819 0.4855 0.057 Uiso 1 1 calc R . .
C57 C 0.2613(8) 0.8303(7) 0.5559(10) 0.043(4) Uani 1 1 d U . .
H57A H 0.2224 0.8252 0.5057 0.065 Uiso 1 1 calc R . .
H57B H 0.3076 0.8592 0.5482 0.065 Uiso 1 1 calc R . .
H57C H 0.2373 0.8583 0.5929 0.065 Uiso 1 1 calc R . .
C58 C 0.3512(8) 0.7613(8) 0.6651(8) 0.032(3) Uani 1 1 d U . .
C59 C 0.4278(8) 0.7784(8) 0.6650(10) 0.044(4) Uani 1 1 d U . .
H59 H 0.4426 0.7848 0.6167 0.053 Uiso 1 1 calc R . .
C60 C 0.4846(8) 0.7865(7) 0.7349(9) 0.038(3) Uani 1 1 d U . .
H60 H 0.5372 0.8011 0.7340 0.046 Uiso 1 1 calc R . .
C61 C 0.4665(9) 0.7743(9) 0.8031(10) 0.046(4) Uani 1 1 d U . .
H61 H 0.5072 0.7773 0.8499 0.055 Uiso 1 1 calc R . .
C62 C 0.3844(8) 0.7560(9) 0.8081(8) 0.039(3) Uani 1 1 d U . .
C63 C 0.3329(9) 0.7536(8) 0.7387(9) 0.042(3) Uani 1 1 d U . .
H63 H 0.2787 0.7459 0.7387 0.051 Uiso 1 1 calc R . .
C64 C 0.3653(7) 0.7487(6) 0.8873(9) 0.031(3) Uani 1 1 d U . .
C65 C 0.3218(9) 0.8266(8) 0.8990(10) 0.047(4) Uani 1 1 d U . .
H65A H 0.2977 0.8212 0.9438 0.070 Uiso 1 1 calc R . .
H65B H 0.2803 0.8377 0.8517 0.070 Uiso 1 1 calc R . .
H65C H 0.3602 0.8692 0.9087 0.070 Uiso 1 1 calc R . .
C66 C 0.4320(10) 0.7306(10) 0.9525(9) 0.054(4) Uani 1 1 d U . .
H66A H 0.4153 0.7350 1.0018 0.081 Uiso 1 1 calc R . .
H66B H 0.4755 0.7670 0.9528 0.081 Uiso 1 1 calc R . .
H66C H 0.4502 0.6775 0.9467 0.081 Uiso 1 1 calc R . .
C67 C 0.3135(9) 0.6130(8) 0.8630(9) 0.041(3) Uani 1 1 d U . .
C68 C 0.1781(8) 0.5765(9) 0.8813(11) 0.049(4) Uani 1 1 d U . .
C69 C 0.1407(9) 0.5106(9) 0.8961(10) 0.047(4) Uani 1 1 d U . .
H69 H 0.1633 0.4613 0.8904 0.057 Uiso 1 1 calc R . .
C70 C 0.0681(12) 0.5149(11) 0.9200(14) 0.076(6) Uani 1 1 d U . .
H70 H 0.0417 0.4705 0.9336 0.092 Uiso 1 1 calc R . .
C71 C 0.0399(12) 0.5887(13) 0.9216(13) 0.082(6) Uani 1 1 d U . .
H71 H -0.0096 0.5959 0.9350 0.099 Uiso 1 1 calc R . .
C72 C 0.0808(11) 0.6549(12) 0.9044(14) 0.075(6) Uani 1 1 d U . .
H72 H 0.0602 0.7054 0.9088 0.090 Uiso 1 1 calc R . .
C73 C 0.4441(8) 0.5748(8) 0.6923(9) 0.041(3) Uani 1 1 d U . .
H73 H 0.4153 0.6175 0.7059 0.050 Uiso 1 1 calc R . .
C74 C 0.5246(8) 0.5839(7) 0.6951(10) 0.042(4) Uani 1 1 d U . .
H74 H 0.5501 0.6313 0.7138 0.050 Uiso 1 1 calc R . .
C75 C 0.5670(10) 0.5271(9) 0.6720(11) 0.055(4) Uani 1 1 d U . .
H75 H 0.6198 0.5360 0.6674 0.066 Uiso 1 1 calc R . .
C76 C 0.5319(7) 0.4568(9) 0.6554(9) 0.039(3) Uani 1 1 d U . .
H76 H 0.5626 0.4137 0.6461 0.047 Uiso 1 1 calc R . .
C77 C 0.4521(7) 0.4471(8) 0.6518(9) 0.037(3) Uani 1 1 d U . .
C78 C 0.3485(9) 0.3500(8) 0.6337(8) 0.036(3) Uani 1 1 d U . .
C79 C 0.2527(8) 0.2375(7) 0.5950(10) 0.042(4) Uani 1 1 d U . .
C80 C 0.1891(9) 0.2847(9) 0.5401(9) 0.042(3) Uani 1 1 d U . .
H80A H 0.1879 0.3373 0.5611 0.063 Uiso 1 1 calc R . .
H80B H 0.1374 0.2599 0.5354 0.063 Uiso 1 1 calc R . .
H80C H 0.2011 0.2874 0.4885 0.063 Uiso 1 1 calc R . .
C81 C 0.2657(11) 0.1576(9) 0.5621(10) 0.052(4) Uani 1 1 d U . .
H81A H 0.2992 0.1629 0.5247 0.078 Uiso 1 1 calc R . .
H81B H 0.2143 0.1353 0.5356 0.078 Uiso 1 1 calc R . .
H81C H 0.2918 0.1233 0.6050 0.078 Uiso 1 1 calc R . .
C82 C 0.2321(7) 0.2272(7) 0.6763(7) 0.028(3) Uani 1 1 d U . .
C83 C 0.1515(9) 0.2087(10) 0.6771(10) 0.048(4) Uani 1 1 d U . .
H83 H 0.1118 0.2043 0.6296 0.058 Uiso 1 1 calc R . .
C84 C 0.1335(9) 0.1977(7) 0.7469(9) 0.041(3) Uani 1 1 d U . .
H84 H 0.0811 0.1813 0.7464 0.049 Uiso 1 1 calc R . .
C85 C 0.1839(8) 0.2081(7) 0.8172(8) 0.035(3) Uani 1 1 d U . .
H85 H 0.1672 0.2015 0.8644 0.042 Uiso 1 1 calc R . .
C86 C 0.2632(8) 0.2293(8) 0.8176(10) 0.043(3) Uani 1 1 d U . .
C87 C 0.2846(8) 0.2329(7) 0.7463(9) 0.037(3) Uani 1 1 d U . .
H87 H 0.3391 0.2398 0.7469 0.045 Uiso 1 1 calc R . .
C88 C 0.3296(10) 0.2400(9) 0.8900(10) 0.049(4) Uani 1 1 d U . .
C89 C 0.3762(11) 0.1634(9) 0.9091(10) 0.055(4) Uani 1 1 d U . .
H89A H 0.4080 0.1546 0.8706 0.083 Uiso 1 1 calc R . .
H89B H 0.3389 0.1203 0.9072 0.083 Uiso 1 1 calc R . .
H89C H 0.4114 0.1666 0.9616 0.083 Uiso 1 1 calc R . .
C90 C 0.2928(10) 0.2572(11) 0.9637(9) 0.055(4) Uani 1 1 d U . .
H90A H 0.3343 0.2778 1.0069 0.082 Uiso 1 1 calc R . .
H90B H 0.2717 0.2090 0.9803 0.082 Uiso 1 1 calc R . .
H90C H 0.2499 0.2954 0.9490 0.082 Uiso 1 1 calc R . .
C91 C 0.3651(8) 0.3767(7) 0.8707(9) 0.040(3) Uani 1 1 d U . .
C92 C 0.5030(9) 0.4161(9) 0.8695(9) 0.044(4) Uani 1 1 d U . .
C93 C 0.5517(10) 0.4824(11) 0.8766(10) 0.058(5) Uani 1 1 d U . .
H93 H 0.5312 0.5329 0.8806 0.070 Uiso 1 1 calc R . .
C94 C 0.6286(11) 0.4711(12) 0.8772(11) 0.066(5) Uani 1 1 d U . .
H94 H 0.6638 0.5141 0.8831 0.080 Uiso 1 1 calc R . .
C95 C 0.6583(12) 0.3925(11) 0.8689(13) 0.069(5) Uani 1 1 d U . .
H95 H 0.7109 0.3822 0.8646 0.083 Uiso 1 1 calc R . .
C96 C 0.6080(10) 0.3403(12) 0.8682(13) 0.069(5) Uani 1 1 d U . .
H96 H 0.6284 0.2890 0.8700 0.083 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'
Cu Cu 0.2032 1.2187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2651 2.3760 '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
_geom_angle_publ_flag
Cu1 Br1 Cu2 178.72(8) . . ?
O3 Cu1 O1 174.1(4) . . ?
O3 Cu1 N1 91.5(4) . . ?
O1 Cu1 N1 90.0(4) . . ?
O3 Cu1 N7 88.9(4) . . ?
O1 Cu1 N7 88.3(4) . . ?
N1 Cu1 N7 167.1(5) . . ?
O3 Cu1 Br1 92.4(3) . . ?
O1 Cu1 Br1 93.1(3) . . ?
N1 Cu1 Br1 97.0(4) . . ?
N7 Cu1 Br1 95.9(4) . . ?
C6 O1 Cu1 119.3(9) . . ?
C5 N1 C1 117.1(11) . . ?
C5 N1 Cu1 123.3(9) . . ?
C1 N1 Cu1 119.6(9) . . ?
C2 C1 N1 120.8(13) . . ?
O5 Cu2 O7 174.4(4) . . ?
O5 Cu2 N19 89.8(4) . . ?
O7 Cu2 N19 88.1(4) . . ?
O5 Cu2 N13 90.6(4) . . ?
O7 Cu2 N13 90.2(4) . . ?
N19 Cu2 N13 166.4(5) . . ?
O5 Cu2 Br1 92.6(3) . . ?
O7 Cu2 Br1 92.8(3) . . ?
N19 Cu2 Br1 96.3(4) . . ?
N13 Cu2 Br1 97.3(3) . . ?
C6 N2 C5 124.0(12) . . ?
C1 C2 C3 122.6(14) . . ?
C30 O3 Cu1 123.2(8) . . ?
C6 N3 C7 124.1(11) . . ?
C4 C3 C2 114.4(13) . . ?
C19 N4 C16 122.8(13) . . ?
C3 C4 C5 118.9(12) . . ?
C54 O5 Cu2 121.2(8) . . ?
C20 N5 C19 132.6(14) . . ?
N1 C5 C4 126.0(12) . . ?
N1 C5 N2 120.5(11) . . ?
C4 C5 N2 113.4(11) . . ?
C20 N6 C24 113.8(15) . . ?
O1 C6 N2 129.0(14) . . ?
O1 C6 N3 119.0(13) . . ?
N2 C6 N3 111.9(13) . . ?
C78 O7 Cu2 122.5(9) . . ?
C25 N7 C29 117.7(12) . . ?
C25 N7 Cu1 120.8(10) . . ?
C29 N7 Cu1 121.5(9) . . ?
N3 C7 C8 104.6(10) . . ?
N3 C7 C10 111.7(11) . . ?
C8 C7 C10 110.7(11) . . ?
N3 C7 C9 109.9(11) . . ?
C8 C7 C9 109.7(12) . . ?
C10 C7 C9 110.1(10) . . ?
C30 N8 C29 130.8(12) . . ?
C30 N9 C31 124.0(11) . . ?
C43 N10 C40 123.3(12) . . ?
C15 C10 C11 119.8(13) . . ?
C15 C10 C7 120.2(11) . . ?
C11 C10 C7 119.8(13) . . ?
C44 N11 C43 129.9(13) . . ?
C12 C11 C10 119.4(14) . . ?
C48 N12 C44 113.5(16) . . ?
C11 C12 C13 119.7(13) . . ?
C49 N13 C53 118.0(11) . . ?
C49 N13 Cu2 121.0(9) . . ?
C53 N13 Cu2 121.0(9) . . ?
C14 C13 C12 122.5(15) . . ?
C54 N14 C53 130.1(13) . . ?
C13 C14 C15 119.6(13) . . ?
C13 C14 C16 124.2(15) . . ?
C15 C14 C16 116.2(12) . . ?
C54 N15 C55 122.0(12) . . ?
C10 C15 C14 118.4(12) . . ?
C67 N16 C64 123.9(12) . . ?
N4 C16 C18 112.4(14) . . ?
N4 C16 C17 105.5(12) . . ?
C18 C16 C17 111.4(14) . . ?
N4 C16 C14 110.8(13) . . ?
C18 C16 C14 111.5(14) . . ?
C17 C16 C14 104.8(12) . . ?
C67 N17 C68 126.5(12) . . ?
C68 N18 C72 115.3(16) . . ?
C77 N19 C73 114.1(11) . . ?
C77 N19 Cu2 124.6(9) . . ?
C73 N19 Cu2 121.2(9) . . ?
O2 C19 N4 122.9(14) . . ?
O2 C19 N5 122.5(14) . . ?
N4 C19 N5 114.5(13) . . ?
C78 N20 C77 129.0(11) . . ?
N5 C20 N6 118.5(14) . . ?
N5 C20 C21 117.2(13) . . ?
N6 C20 C21 124.1(14) . . ?
C78 N21 C79 128.4(11) . . ?
C20 C21 C22 111.2(14) . . ?
C91 N22 C88 125.6(13) . . ?
C23 C22 C21 127.7(19) . . ?
C91 N23 C92 128.9(13) . . ?
C22 C23 C24 116.9(18) . . ?
C92 N24 C96 113.2(14) . . ?
N6 C24 C23 125.2(17) . . ?
N7 C25 C26 122.1(14) . . ?
C25 C26 C27 121.0(13) . . ?
C28 C27 C26 113.9(13) . . ?
C29 C28 C27 124.8(14) . . ?
C28 C29 N8 121.6(12) . . ?
C28 C29 N7 120.2(13) . . ?
N8 C29 N7 118.0(12) . . ?
O3 C30 N9 122.8(12) . . ?
O3 C30 N8 121.4(12) . . ?
N9 C30 N8 115.5(12) . . ?
C32 C31 N9 109.8(11) . . ?
C32 C31 C33 115.7(13) . . ?
N9 C31 C33 103.6(11) . . ?
C32 C31 C34 111.1(11) . . ?
N9 C31 C34 109.9(11) . . ?
C33 C31 C34 106.4(11) . . ?
C35 C34 C39 119.0(13) . . ?
C35 C34 C31 120.4(13) . . ?
C39 C34 C31 120.5(12) . . ?
C36 C35 C34 122.1(15) . . ?
C35 C36 C37 121.0(14) . . ?
C36 C37 C38 117.7(14) . . ?
C39 C38 C37 120.9(14) . . ?
C39 C38 C40 118.0(13) . . ?
C37 C38 C40 121.1(13) . . ?
C38 C39 C34 119.3(13) . . ?
N10 C40 C41 109.7(11) . . ?
N10 C40 C42 104.1(10) . . ?
C41 C40 C42 111.3(12) . . ?
N10 C40 C38 108.8(11) . . ?
C41 C40 C38 113.4(12) . . ?
C42 C40 C38 109.1(12) . . ?
O4 C43 N10 126.2(16) . . ?
O4 C43 N11 116.1(13) . . ?
N10 C43 N11 117.7(14) . . ?
N12 C44 N11 118.2(13) . . ?
N12 C44 C45 119.9(16) . . ?
N11 C44 C45 122.0(16) . . ?
C46 C45 C44 124(2) . . ?
C45 C46 C47 119.4(18) . . ?
C48 C47 C46 115.4(16) . . ?
N12 C48 C47 127.2(18) . . ?
N13 C49 C50 121.7(13) . . ?
C51 C50 C49 119.3(15) . . ?
C52 C51 C50 121.9(14) . . ?
C51 C52 C53 118.2(13) . . ?
N13 C53 N14 119.2(11) . . ?
N13 C53 C52 120.8(12) . . ?
N14 C53 C52 120.0(11) . . ?
O5 C54 N15 122.6(13) . . ?
O5 C54 N14 121.5(13) . . ?
N15 C54 N14 115.6(15) . . ?
N15 C55 C58 112.5(12) . . ?
N15 C55 C57 105.3(10) . . ?
C58 C55 C57 106.9(11) . . ?
N15 C55 C56 110.0(10) . . ?
C58 C55 C56 111.1(10) . . ?
C57 C55 C56 110.9(13) . . ?
C59 C58 C63 117.0(14) . . ?
C59 C58 C55 121.7(12) . . ?
C63 C58 C55 121.3(11) . . ?
C58 C59 C60 120.5(14) . . ?
C61 C60 C59 121.0(14) . . ?
C60 C61 C62 121.7(14) . . ?
C63 C62 C61 113.3(13) . . ?
C63 C62 C64 126.7(13) . . ?
C61 C62 C64 119.7(12) . . ?
C62 C63 C58 126.3(14) . . ?
C66 C64 N16 112.8(12) . . ?
C66 C64 C62 115.9(12) . . ?
N16 C64 C62 104.1(11) . . ?
C66 C64 C65 113.3(13) . . ?
N16 C64 C65 104.2(10) . . ?
C62 C64 C65 105.4(11) . . ?
O6 C67 N16 123.5(14) . . ?
O6 C67 N17 116.6(12) . . ?
N16 C67 N17 119.6(13) . . ?
N18 C68 C69 127.3(15) . . ?
N18 C68 N17 118.9(14) . . ?
C69 C68 N17 113.6(14) . . ?
C68 C69 C70 120.6(16) . . ?
C71 C70 C69 113.7(18) . . ?
C70 C71 C72 123(2) . . ?
C71 C72 N18 120(2) . . ?
C74 C73 N19 121.7(13) . . ?
C75 C74 C73 121.6(14) . . ?
C74 C75 C76 117.8(15) . . ?
C75 C76 C77 120.8(14) . . ?
N19 C77 C76 123.5(13) . . ?
N19 C77 N20 116.7(11) . . ?
C76 C77 N20 119.8(12) . . ?
O7 C78 N20 125.0(13) . . ?
O7 C78 N21 117.7(12) . . ?
N20 C78 N21 117.3(12) . . ?
N21 C79 C80 111.1(11) . . ?
N21 C79 C81 105.2(11) . . ?
C80 C79 C81 113.0(14) . . ?
N21 C79 C82 107.2(12) . . ?
C80 C79 C82 110.7(11) . . ?
C81 C79 C82 109.3(11) . . ?
C87 C82 C83 117.1(12) . . ?
C87 C82 C79 125.1(12) . . ?
C83 C82 C79 117.8(12) . . ?
C84 C83 C82 118.3(15) . . ?
C85 C84 C83 125.3(15) . . ?
C84 C85 C86 117.1(14) . . ?
C87 C86 C85 118.1(14) . . ?
C87 C86 C88 116.2(13) . . ?
C85 C86 C88 125.3(14) . . ?
C82 C87 C86 123.5(12) . . ?
N22 C88 C86 113.6(12) . . ?
N22 C88 C89 109.2(13) . . ?
C86 C88 C89 109.5(13) . . ?
N22 C88 C90 109.0(13) . . ?
C86 C88 C90 109.5(13) . . ?
C89 C88 C90 105.7(13) . . ?
O8 C91 N23 119.0(12) . . ?
O8 C91 N22 120.7(12) . . ?
N23 C91 N22 120.3(13) . . ?
N24 C92 C93 124.1(15) . . ?
N24 C92 N23 118.1(14) . . ?
C93 C92 N23 117.7(14) . . ?
C94 C93 C92 117.2(18) . . ?
C93 C94 C95 120.2(17) . . ?
C96 C95 C94 113.8(17) . . ?
C95 C96 N24 131.1(19) . . ?
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
Br1 Cu1 2.767(4) . ?
Br1 Cu2 2.769(4) . ?
Cu1 O3 1.911(8) . ?
Cu1 O1 1.925(9) . ?
Cu1 N1 1.987(11) . ?
Cu1 N7 2.015(11) . ?
O1 C6 1.234(18) . ?
N1 C5 1.329(17) . ?
N1 C1 1.379(17) . ?
C1 C2 1.377(18) . ?
Cu2 O5 1.906(8) . ?
Cu2 O7 1.905(11) . ?
Cu2 N19 2.001(11) . ?
Cu2 N13 2.024(10) . ?
O2 C19 1.196(18) . ?
N2 C6 1.320(19) . ?
N2 C5 1.422(17) . ?
C2 C3 1.47(2) . ?
O3 C30 1.258(17) . ?
N3 C6 1.402(18) . ?
N3 C7 1.438(16) . ?
C3 C4 1.40(2) . ?
O4 C43 1.228(19) . ?
N4 C19 1.374(18) . ?
N4 C16 1.466(19) . ?
C4 C5 1.413(17) . ?
O5 C54 1.296(19) . ?
N5 C20 1.313(19) . ?
N5 C19 1.41(2) . ?
O6 C67 1.243(17) . ?
N6 C20 1.34(2) . ?
N6 C24 1.39(2) . ?
O7 C78 1.255(16) . ?
N7 C25 1.336(18) . ?
N7 C29 1.431(17) . ?
C7 C8 1.507(19) . ?
C7 C10 1.522(19) . ?
C7 C9 1.580(18) . ?
O8 C91 1.297(17) . ?
N8 C30 1.348(16) . ?
N8 C29 1.356(18) . ?
N9 C30 1.343(17) . ?
N9 C31 1.506(18) . ?
N10 C43 1.335(18) . ?
N10 C40 1.480(17) . ?
C10 C15 1.41(2) . ?
C10 C11 1.43(2) . ?
N11 C44 1.37(2) . ?
N11 C43 1.41(2) . ?
C11 C12 1.38(2) . ?
N12 C48 1.37(2) . ?
N12 C44 1.37(2) . ?
C12 C13 1.42(2) . ?
N13 C49 1.358(19) . ?
N13 C53 1.364(16) . ?
C13 C14 1.32(2) . ?
N14 C54 1.336(19) . ?
N14 C53 1.396(17) . ?
C14 C15 1.47(2) . ?
C14 C16 1.566(19) . ?
N15 C54 1.307(19) . ?
N15 C55 1.483(16) . ?
N16 C67 1.350(17) . ?
N16 C64 1.488(17) . ?
C16 C18 1.47(2) . ?
C16 C17 1.55(2) . ?
N17 C67 1.358(18) . ?
N17 C68 1.467(18) . ?
N18 C68 1.27(2) . ?
N18 C72 1.42(2) . ?
N19 C77 1.374(17) . ?
N19 C73 1.399(17) . ?
N20 C78 1.292(18) . ?
N20 C77 1.389(18) . ?
C20 C21 1.431(19) . ?
N21 C78 1.362(18) . ?
N21 C79 1.457(16) . ?
C21 C22 1.46(3) . ?
N22 C91 1.333(18) . ?
N22 C88 1.450(19) . ?
C22 C23 1.18(2) . ?
N23 C91 1.321(18) . ?
N23 C92 1.438(19) . ?
C23 C24 1.40(3) . ?
N24 C92 1.322(19) . ?
N24 C96 1.37(2) . ?
C25 C26 1.38(2) . ?
C26 C27 1.443(19) . ?
C27 C28 1.39(2) . ?
C28 C29 1.327(19) . ?
C31 C32 1.48(2) . ?
C31 C33 1.509(19) . ?
C31 C34 1.58(2) . ?
C34 C35 1.38(2) . ?
C34 C39 1.418(19) . ?
C35 C36 1.36(2) . ?
C36 C37 1.38(2) . ?
C37 C38 1.44(2) . ?
C38 C39 1.37(2) . ?
C38 C40 1.56(2) . ?
C40 C41 1.55(2) . ?
C40 C42 1.55(2) . ?
C44 C45 1.41(2) . ?
C45 C46 1.27(2) . ?
C46 C47 1.39(2) . ?
C47 C48 1.38(3) . ?
C49 C50 1.41(2) . ?
C50 C51 1.34(2) . ?
C51 C52 1.34(2) . ?
C52 C53 1.453(19) . ?
C55 C58 1.54(2) . ?
C55 C57 1.539(18) . ?
C55 C56 1.585(19) . ?
C58 C59 1.361(19) . ?
C58 C63 1.41(2) . ?
C59 C60 1.39(2) . ?
C60 C61 1.33(2) . ?
C61 C62 1.48(2) . ?
C62 C63 1.33(2) . ?
C62 C64 1.51(2) . ?
C64 C66 1.46(2) . ?
C64 C65 1.576(16) . ?
C68 C69 1.36(2) . ?
C69 C70 1.42(2) . ?
C70 C71 1.37(3) . ?
C71 C72 1.41(3) . ?
C73 C74 1.394(19) . ?
C74 C75 1.34(2) . ?
C75 C76 1.36(2) . ?
C76 C77 1.381(17) . ?
C79 C80 1.52(2) . ?
C79 C81 1.53(2) . ?
C79 C82 1.56(2) . ?
C82 C87 1.35(2) . ?
C82 C83 1.437(19) . ?
C83 C84 1.35(2) . ?
C84 C85 1.35(2) . ?
C85 C86 1.42(2) . ?
C86 C87 1.39(2) . ?
C86 C88 1.51(2) . ?
C88 C89 1.54(2) . ?
C88 C90 1.60(2) . ?
C92 C93 1.41(2) . ?
C93 C94 1.34(3) . ?
C94 C95 1.47(3) . ?
C95 C96 1.25(3) . ?
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
N2 H2 Br4 0.88 2.43 3.261(12) 158.1 .
N3 H3 Br4 0.88 2.80 3.469(12) 134.2 .
N4 H4 N6 0.88 1.94 2.634(19) 135.1 .
N5 H5 O4 0.88 2.00 2.863(18) 167.2 .
N8 H8 Br3 0.88 2.43 3.281(11) 163.7 .
N9 H9 Br3 0.88 2.73 3.439(12) 138.4 .
N10 H10 N12 0.88 2.01 2.70(2) 134.3 .
N11 H11 O2 0.88 2.00 2.874(16) 173.3 .
N14 H14 Br4 0.88 2.43 3.277(13) 162.8 .
N15 H15 Br4 0.88 2.71 3.396(11) 135.2 .
N16 H16 N18 0.88 2.03 2.70(2) 133.1 .
N17 H17 O8 0.88 2.08 2.871(17) 149.3 .
N20 H20 Br3 0.88 2.42 3.270(11) 162.9 .
N21 H21 Br3 0.88 2.80 3.467(11) 134.1 .
N22 H22 N24 0.88 2.01 2.696(17) 134.1 .
N23 H23 O6 0.88 1.98 2.847(17) 169.7 .
