#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:25:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180078 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/24/7052447.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_7052447
loop_
_publ_author_name
'Heidi Mansikkamäki'
'Christoph A. Schalley'
'Maija Nissinen'
'Kari Rissanen'
_publ_section_title
;
 Weak interactions between resorcinarenes and diquaternary alkyl
 ammonium cations
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              116
_journal_paper_doi               10.1039/b415401k
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         C36H40O8*C8H18N2Br2*C2H6O
_chemical_formula_sum            'C46 H64 Br2 N2 O9'
_chemical_formula_weight         948.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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-97
_cell_angle_alpha                85.953(1)
_cell_angle_beta                 84.491(1)
_cell_angle_gamma                69.520(1)
_cell_formula_units_Z            2
_cell_length_a                   12.05440(10)
_cell_length_b                   12.8536(2)
_cell_length_c                   15.3163(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2211.14(5)
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'rotation in phi and omega, 1 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22107
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         3.11
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_T_max  0.7309
_exptl_absorpt_correction_T_min  0.6972
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'R. H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             992
_exptl_crystal_recrystallization_method EtOH(aq)
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8301
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0150P)²+2.2889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                7209
_reflns_number_total             8301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415401k.txt
_cod_data_source_block           Complex3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052447
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.60152(17) 0.90210(16) 0.15227(13) 0.0164(4) Uani 1 1 d . . .
C2 C 0.57228(17) 0.82770(17) 0.10474(13) 0.0169(4) Uani 1 1 d . . .
H2 H 0.6279 0.7896 0.0593 0.020 Uiso 1 1 calc R . .
C3 C 0.46658(17) 0.80602(17) 0.11993(13) 0.0167(4) Uani 1 1 d . . .
C4 C 0.38504(17) 0.86500(17) 0.18596(13) 0.0182(4) Uani 1 1 d . . .
O4 O 0.27911(12) 0.84641(13) 0.20133(10) 0.0240(3) Uani 1 1 d D . .
H4 H 0.241(2) 0.879(2) 0.2458(14) 0.036 Uiso 1 1 d D . .
C5 C 0.41122(18) 0.93845(17) 0.23575(13) 0.0193(4) Uani 1 1 d . . .
H5 H 0.3552 0.9770 0.2808 0.023 Uiso 1 1 calc R . .
C6 C 0.51896(18) 0.95576(17) 0.21987(13) 0.0178(4) Uani 1 1 d . . .
O6 O 0.53766(14) 1.02690(13) 0.27497(10) 0.0256(3) Uani 1 1 d D . .
H6 H 0.6061(17) 1.026(2) 0.2665(18) 0.038 Uiso 1 1 d D . .
C7 C 0.44139(17) 0.71758(17) 0.07172(13) 0.0162(4) Uani 1 1 d . . .
H7 H 0.3545 0.7460 0.0630 0.019 Uiso 1 1 calc R . .
C8 C 0.46650(17) 0.61044(17) 0.12855(13) 0.0158(4) Uani 1 1 d . . .
C9 C 0.58203(17) 0.53560(17) 0.13277(12) 0.0153(4) Uani 1 1 d . . .
H9 H 0.6443 0.5547 0.1010 0.018 Uiso 1 1 calc R . .
C10 C 0.61215(17) 0.43461(17) 0.18055(12) 0.0156(4) Uani 1 1 d . . .
C11 C 0.52014(18) 0.41128(17) 0.23092(13) 0.0179(4) Uani 1 1 d . . .
O11 O 0.54003(13) 0.31646(13) 0.28482(10) 0.0240(3) Uani 1 1 d D . .
H11 H 0.6077(17) 0.297(2) 0.3018(17) 0.036 Uiso 1 1 d D . .
C12 C 0.40349(18) 0.48284(18) 0.22777(13) 0.0200(4) Uani 1 1 d . . .
H12 H 0.3416 0.4644 0.2607 0.024 Uiso 1 1 calc R . .
C13 C 0.37639(17) 0.58110(18) 0.17702(13) 0.0183(4) Uani 1 1 d . . .
O13 O 0.25857(12) 0.64593(13) 0.17654(10) 0.0247(3) Uani 1 1 d D . .
H13 H 0.252(2) 0.7129(15) 0.1801(18) 0.037 Uiso 1 1 d D . .
C14 C 0.73932(17) 0.35271(17) 0.17352(12) 0.0159(4) Uani 1 1 d . . .
H14 H 0.7364 0.2792 0.1974 0.019 Uiso 1 1 calc R . .
C15 C 0.81857(16) 0.38480(16) 0.23036(13) 0.0156(4) Uani 1 1 d . . .
C16 C 0.88533(16) 0.44958(16) 0.19780(13) 0.0158(4) Uani 1 1 d . . .
H16 H 0.8801 0.4750 0.1380 0.019 Uiso 1 1 calc R . .
C17 C 0.95997(16) 0.47984(17) 0.24755(13) 0.0160(4) Uani 1 1 d . . .
C18 C 0.96553(17) 0.44117(17) 0.33506(13) 0.0171(4) Uani 1 1 d . . .
O18 O 1.03557(13) 0.46385(13) 0.39202(10) 0.0242(3) Uani 1 1 d D . .
H18 H 1.050(2) 0.5213(17) 0.3791(17) 0.036 Uiso 1 1 d D . .
C19 C 0.89943(17) 0.37670(17) 0.37076(13) 0.0185(4) Uani 1 1 d . . .
H19 H 0.9047 0.3511 0.4305 0.022 Uiso 1 1 calc R . .
C20 C 0.82560(17) 0.34977(17) 0.31878(13) 0.0176(4) Uani 1 1 d . . .
O20 O 0.75864(14) 0.28659(13) 0.35217(10) 0.0247(3) Uani 1 1 d D . .
H20 H 0.755(2) 0.286(2) 0.4061(11) 0.037 Uiso 1 1 d D . .
C21 C 1.03161(17) 0.55153(17) 0.20806(13) 0.0170(4) Uani 1 1 d . . .
H21 H 1.1052 0.5289 0.2403 0.020 Uiso 1 1 calc R . .
C24 C 0.81491(17) 0.85440(17) 0.18741(13) 0.0177(4) Uani 1 1 d . . .
C22 C 0.96584(17) 0.67430(17) 0.22475(13) 0.0174(4) Uani 1 1 d . . .
C23 C 0.87682(17) 0.74234(17) 0.17284(13) 0.0175(4) Uani 1 1 d . . .
H23 H 0.8575 0.7104 0.1250 0.021 Uiso 1 1 calc R . .
C25 C 0.84417(18) 0.89956(17) 0.25875(14) 0.0200(4) Uani 1 1 d . . .
O25 O 0.78121(14) 1.00978(13) 0.27494(11) 0.0277(4) Uani 1 1 d D . .
H25 H 0.782(3) 1.015(2) 0.3286(12) 0.042 Uiso 1 1 d D . .
C26 C 0.93251(18) 0.83525(18) 0.31190(14) 0.0222(5) Uani 1 1 d . . .
H26 H 0.9523 0.8673 0.3595 0.027 Uiso 1 1 calc R . .
C27 C 0.99138(17) 0.72412(18) 0.29492(14) 0.0198(4) Uani 1 1 d . . .
O27 O 1.07153(13) 0.65581(13) 0.35163(10) 0.0263(4) Uani 1 1 d D . .
H27 H 1.121(2) 0.681(2) 0.3664(18) 0.040 Uiso 1 1 d D . .
C28 C 0.71680(17) 0.92592(17) 0.13029(13) 0.0185(4) Uani 1 1 d . . .
H28 H 0.6993 1.0045 0.1462 0.022 Uiso 1 1 calc R . .
C29 C 0.50784(18) 0.69407(17) -0.01943(13) 0.0182(4) Uani 1 1 d . . .
H29A H 0.5941 0.6720 -0.0132 0.022 Uiso 1 1 calc R . .
H29B H 0.4937 0.6305 -0.0431 0.022 Uiso 1 1 calc R . .
C30 C 0.4713(2) 0.79243(19) -0.08506(14) 0.0266(5) Uani 1 1 d . . .
H30A H 0.3872 0.8117 -0.0949 0.040 Uiso 1 1 calc R . .
H30B H 0.5195 0.7726 -0.1407 0.040 Uiso 1 1 calc R . .
H30C H 0.4838 0.8563 -0.0618 0.040 Uiso 1 1 calc R . .
C31 C 0.78741(18) 0.33741(18) 0.07658(13) 0.0194(4) Uani 1 1 d . . .
H31A H 0.7287 0.3217 0.0436 0.023 Uiso 1 1 calc R . .
H31B H 0.7952 0.4081 0.0520 0.023 Uiso 1 1 calc R . .
C32 C 0.9066(2) 0.2448(2) 0.06219(15) 0.0285(5) Uani 1 1 d . . .
H32A H 0.9679 0.2643 0.0878 0.043 Uiso 1 1 calc R . .
H32B H 0.9271 0.2349 -0.0009 0.043 Uiso 1 1 calc R . .
H32C H 0.9018 0.1755 0.0904 0.043 Uiso 1 1 calc R . .
C33 C 1.07286(18) 0.53151(18) 0.11050(13) 0.0210(4) Uani 1 1 d . . .
H33A H 1.0024 0.5480 0.0766 0.025 Uiso 1 1 calc R . .
H33B H 1.1145 0.5834 0.0886 0.025 Uiso 1 1 calc R . .
C34 C 1.1552(2) 0.4130(2) 0.09467(16) 0.0321(5) Uani 1 1 d . . .
H34A H 1.2264 0.3969 0.1267 0.048 Uiso 1 1 calc R . .
H34B H 1.1783 0.4045 0.0317 0.048 Uiso 1 1 calc R . .
H34C H 1.1141 0.3612 0.1154 0.048 Uiso 1 1 calc R . .
C35 C 0.75685(19) 0.92091(18) 0.03163(14) 0.0219(4) Uani 1 1 d . . .
H35A H 0.7944 0.8423 0.0156 0.026 Uiso 1 1 calc R . .
H35B H 0.6866 0.9552 -0.0027 0.026 Uiso 1 1 calc R . .
C36 C 0.8448(2) 0.9814(2) 0.00835(16) 0.0315(5) Uani 1 1 d . . .
H36A H 0.8056 1.0607 0.0192 0.047 Uiso 1 1 calc R . .
H36B H 0.8729 0.9722 -0.0538 0.047 Uiso 1 1 calc R . .
H36C H 0.9124 0.9503 0.0446 0.047 Uiso 1 1 calc R . .
Br1 Br 0.292358(18) 0.673365(18) 0.438462(14) 0.02329(7) Uani 1 1 d . . .
Br2 Br 0.73056(2) 1.02107(2) 0.482138(16) 0.03063(8) Uani 1 1 d . . .
N1 N 0.62104(14) 0.68891(14) 0.39874(11) 0.0171(4) Uani 1 1 d . . .
N2 N 0.67700(15) 0.72743(14) 0.54629(11) 0.0192(4) Uani 1 1 d . . .
C1C C 0.6199(2) 0.59666(18) 0.46475(14) 0.0228(5) Uani 1 1 d . . .
H1CA H 0.6720 0.5243 0.4416 0.027 Uiso 1 1 calc R . .
H1CB H 0.5383 0.5948 0.4754 0.027 Uiso 1 1 calc R . .
C2C C 0.6633(2) 0.61542(18) 0.55030(14) 0.0236(5) Uani 1 1 d . . .
H2CA H 0.6057 0.6111 0.5998 0.028 Uiso 1 1 calc R . .
H2CB H 0.7406 0.5567 0.5604 0.028 Uiso 1 1 calc R . .
C3C C 0.74246(18) 0.6969(2) 0.38947(14) 0.0261(5) Uani 1 1 d . . .
H3CA H 0.7456 0.7540 0.3433 0.031 Uiso 1 1 calc R . .
H3CB H 0.8016 0.6248 0.3714 0.031 Uiso 1 1 calc R . .
C4C C 0.77292(18) 0.72766(19) 0.47595(14) 0.0226(5) Uani 1 1 d . . .
H4CA H 0.8500 0.6735 0.4925 0.027 Uiso 1 1 calc R . .
H4CB H 0.7801 0.8023 0.4695 0.027 Uiso 1 1 calc R . .
C5C C 0.53344(19) 0.79691(18) 0.43145(14) 0.0219(4) Uani 1 1 d . . .
H5CA H 0.4518 0.7952 0.4331 0.026 Uiso 1 1 calc R . .
H5CB H 0.5384 0.8591 0.3911 0.026 Uiso 1 1 calc R . .
C6C C 0.56075(18) 0.81479(19) 0.52300(14) 0.0248(5) Uani 1 1 d . . .
H6CA H 0.5661 0.8897 0.5250 0.030 Uiso 1 1 calc R . .
H6CB H 0.4959 0.8101 0.5662 0.030 Uiso 1 1 calc R . .
C7C C 0.5894(2) 0.66386(19) 0.31213(14) 0.0249(5) Uani 1 1 d . . .
H7CA H 0.5883 0.7245 0.2693 0.037 Uiso 1 1 calc R . .
H7CB H 0.5108 0.6565 0.3192 0.037 Uiso 1 1 calc R . .
H7CC H 0.6485 0.5942 0.2913 0.037 Uiso 1 1 calc R . .
C8C C 0.7075(2) 0.7530(2) 0.63309(14) 0.0285(5) Uani 1 1 d . . .
H8CA H 0.6420 0.7571 0.6775 0.043 Uiso 1 1 calc R . .
H8CB H 0.7205 0.8244 0.6278 0.043 Uiso 1 1 calc R . .
H8CC H 0.7800 0.6943 0.6507 0.043 Uiso 1 1 calc R . .
O1E O 0.14643(15) 0.94138(15) 0.34274(12) 0.0345(4) Uani 1 1 d . . .
H1E H 0.180(3) 0.929(3) 0.388(2) 0.052 Uiso 1 1 d . . .
C2E C 0.0664(2) 1.0530(2) 0.34215(19) 0.0452(7) Uani 1 1 d . . .
H2E1 H 0.0977 1.0996 0.3744 0.054 Uiso 1 1 calc R . .
H2E2 H -0.0116 1.0562 0.3713 0.054 Uiso 1 1 calc R . .
C3E C 0.0530(4) 1.0942(4) 0.2518(2) 0.1019(18) Uani 1 1 d . . .
H3E1 H -0.0023 1.1710 0.2503 0.153 Uiso 1 1 calc R . .
H3E2 H 0.0219 1.0478 0.2203 0.153 Uiso 1 1 calc R . .
H3E3 H 0.1304 1.0915 0.2236 0.153 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'
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'
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
C2 C1 C6 116.91(18) . . ?
C2 C1 C28 121.64(18) . . ?
C6 C1 C28 121.44(17) . . ?
C3 C2 C1 123.97(19) . . ?
C2 C3 C4 116.89(18) . . ?
C2 C3 C7 122.67(18) . . ?
C4 C3 C7 120.34(17) . . ?
O4 C4 C5 120.90(18) . . ?
O4 C4 C3 118.04(17) . . ?
C5 C4 C3 121.04(18) . . ?
C4 C5 C6 120.24(19) . . ?
O6 C6 C5 115.49(18) . . ?
O6 C6 C1 123.63(18) . . ?
C5 C6 C1 120.88(18) . . ?
C3 C7 C8 110.35(15) . . ?
C3 C7 C29 114.06(16) . . ?
C8 C7 C29 110.74(16) . . ?
C9 C8 C13 116.78(18) . . ?
C9 C8 C7 120.57(17) . . ?
C13 C8 C7 122.64(18) . . ?
C10 C9 C8 124.24(18) . . ?
C9 C10 C11 116.88(18) . . ?
C9 C10 C14 120.38(17) . . ?
C11 C10 C14 122.68(18) . . ?
O11 C11 C12 117.12(17) . . ?
O11 C11 C10 122.20(18) . . ?
C12 C11 C10 120.68(19) . . ?
C11 C12 C13 120.69(18) . . ?
O13 C13 C12 116.80(18) . . ?
O13 C13 C8 122.60(19) . . ?
C12 C13 C8 120.60(18) . . ?
C10 C14 C15 111.60(16) . . ?
C10 C14 C31 110.53(16) . . ?
C15 C14 C31 113.70(16) . . ?
C16 C15 C20 117.29(17) . . ?
C16 C15 C14 122.31(17) . . ?
C20 C15 C14 120.40(17) . . ?
C15 C16 C17 124.02(18) . . ?
C18 C17 C16 116.50(18) . . ?
C18 C17 C21 121.77(17) . . ?
C16 C17 C21 121.73(17) . . ?
O18 C18 C19 115.44(18) . . ?
O18 C18 C17 123.08(18) . . ?
C19 C18 C17 121.48(18) . . ?
C18 C19 C20 119.82(19) . . ?
O20 C20 C19 121.28(18) . . ?
O20 C20 C15 117.85(17) . . ?
C19 C20 C15 120.86(18) . . ?
C22 C21 C17 111.43(16) . . ?
C22 C21 C33 112.06(17) . . ?
C17 C21 C33 113.53(16) . . ?
C23 C24 C25 117.20(19) . . ?
C23 C24 C28 122.32(18) . . ?
C25 C24 C28 120.46(18) . . ?
C23 C22 C27 116.54(19) . . ?
C23 C22 C21 122.73(18) . . ?
C27 C22 C21 120.72(18) . . ?
C24 C23 C22 123.66(18) . . ?
O25 C25 C26 121.27(18) . . ?
O25 C25 C24 117.56(19) . . ?
C26 C25 C24 121.16(19) . . ?
C27 C26 C25 119.50(19) . . ?
O27 C27 C26 120.59(18) . . ?
O27 C27 C22 117.28(19) . . ?
C26 C27 C22 121.93(19) . . ?
C1 C28 C24 111.81(16) . . ?
C1 C28 C35 113.34(16) . . ?
C24 C28 C35 112.77(17) . . ?
C30 C29 C7 113.92(17) . . ?
C32 C31 C14 114.33(17) . . ?
C34 C33 C21 112.74(18) . . ?
C36 C35 C28 111.41(18) . . ?
C3C N1 C7C 110.03(16) . . ?
C3C N1 C5C 108.83(16) . . ?
C7C N1 C5C 110.76(16) . . ?
C3C N1 C1C 108.97(16) . . ?
C7C N1 C1C 109.17(16) . . ?
C5C N1 C1C 109.06(16) . . ?
C8C N2 C2C 111.06(17) . . ?
C8C N2 C4C 110.43(16) . . ?
C2C N2 C4C 108.34(16) . . ?
C8C N2 C6C 108.79(16) . . ?
C2C N2 C6C 108.67(16) . . ?
C4C N2 C6C 109.51(16) . . ?
N1 C1C C2C 109.65(17) . . ?
N2 C2C C1C 109.98(17) . . ?
N1 C3C C4C 110.38(17) . . ?
N2 C4C C3C 109.46(16) . . ?
N1 C5C C6C 109.60(16) . . ?
N2 C6C C5C 109.85(17) . . ?
O1E C2E C3E 108.5(2) . . ?
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 C2 1.397(3) . ?
C1 C6 1.400(3) . ?
C1 C28 1.527(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.400(3) . ?
C3 C7 1.527(3) . ?
C4 O4 1.375(2) . ?
C4 C5 1.389(3) . ?
C5 C6 1.389(3) . ?
C6 O6 1.374(2) . ?
C7 C8 1.528(3) . ?
C7 C29 1.535(3) . ?
C8 C9 1.393(3) . ?
C8 C13 1.402(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.397(3) . ?
C10 C14 1.525(3) . ?
C11 O11 1.384(2) . ?
C11 C12 1.388(3) . ?
C12 C13 1.388(3) . ?
C13 O13 1.373(2) . ?
C14 C15 1.526(3) . ?
C14 C31 1.541(3) . ?
C15 C16 1.387(3) . ?
C15 C20 1.398(3) . ?
C16 C17 1.400(3) . ?
C17 C18 1.396(3) . ?
C17 C21 1.529(3) . ?
C18 O18 1.381(2) . ?
C18 C19 1.391(3) . ?
C19 C20 1.392(3) . ?
C20 O20 1.376(2) . ?
C21 C22 1.525(3) . ?
C21 C33 1.539(3) . ?
C24 C23 1.394(3) . ?
C24 C25 1.401(3) . ?
C24 C28 1.528(3) . ?
C22 C23 1.399(3) . ?
C22 C27 1.400(3) . ?
C25 O25 1.380(3) . ?
C25 C26 1.391(3) . ?
C26 C27 1.385(3) . ?
C27 O27 1.385(3) . ?
C28 C35 1.540(3) . ?
C29 C30 1.523(3) . ?
C31 C32 1.520(3) . ?
C33 C34 1.521(3) . ?
C35 C36 1.523(3) . ?
N1 C3C 1.496(3) . ?
N1 C7C 1.501(3) . ?
N1 C5C 1.505(3) . ?
N1 C1C 1.506(3) . ?
N2 C8C 1.501(3) . ?
N2 C2C 1.502(3) . ?
N2 C4C 1.503(3) . ?
N2 C6C 1.513(3) . ?
C1C C2C 1.521(3) . ?
C3C C4C 1.521(3) . ?
C5C C6C 1.521(3) . ?
O1E C2E 1.422(3) . ?
C2E C3E 1.450(4) . ?
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
O4 H4 O1E 0.835(17) 1.830(17) 2.661(2) 173(3) .
O18 H18 O27 0.825(17) 1.848(17) 2.672(2) 176(3) .
O6 H6 O25 0.819(17) 2.063(18) 2.866(2) 167(3) .
O13 H13 O4 0.841(17) 1.910(18) 2.729(2) 164(3) .
O11 H11 O20 0.827(17) 2.002(18) 2.813(2) 167(3) .
O25 H25 Br2 0.831(17) 2.373(18) 3.1774(17) 163(3) .
O20 H20 Br1 0.822(17) 2.444(18) 3.2494(15) 167(3) 2_666
O27 H27 Br1 0.822(17) 2.41(2) 3.1698(14) 155(3) 1_655
O1E H1E Br2 0.82(3) 2.57(3) 3.3276(18) 155(3) 2_676
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.1(3) . . . . ?
C28 C1 C2 C3 -177.58(19) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C1 C2 C3 C7 -175.07(18) . . . . ?
C2 C3 C4 O4 178.99(18) . . . . ?
C7 C3 C4 O4 -4.5(3) . . . . ?
C2 C3 C4 C5 -2.3(3) . . . . ?
C7 C3 C4 C5 174.19(18) . . . . ?
O4 C4 C5 C6 179.53(19) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 O6 -177.68(18) . . . . ?
C4 C5 C6 C1 1.7(3) . . . . ?
C2 C1 C6 O6 176.73(18) . . . . ?
C28 C1 C6 O6 -4.6(3) . . . . ?
C2 C1 C6 C5 -2.6(3) . . . . ?
C28 C1 C6 C5 176.06(19) . . . . ?
C2 C3 C7 C8 98.4(2) . . . . ?
C4 C3 C7 C8 -77.9(2) . . . . ?
C2 C3 C7 C29 -27.0(3) . . . . ?
C4 C3 C7 C29 156.74(18) . . . . ?
C3 C7 C8 C9 -81.3(2) . . . . ?
C29 C7 C8 C9 46.0(2) . . . . ?
C3 C7 C8 C13 100.1(2) . . . . ?
C29 C7 C8 C13 -132.64(19) . . . . ?
C13 C8 C9 C10 0.9(3) . . . . ?
C7 C8 C9 C10 -177.82(18) . . . . ?
C8 C9 C10 C11 -3.7(3) . . . . ?
C8 C9 C10 C14 173.54(17) . . . . ?
C9 C10 C11 O11 -176.44(17) . . . . ?
C14 C10 C11 O11 6.4(3) . . . . ?
C9 C10 C11 C12 4.4(3) . . . . ?
C14 C10 C11 C12 -172.80(18) . . . . ?
O11 C11 C12 C13 178.39(18) . . . . ?
C10 C11 C12 C13 -2.4(3) . . . . ?
C11 C12 C13 O13 178.90(18) . . . . ?
C11 C12 C13 C8 -0.6(3) . . . . ?
C9 C8 C13 O13 -178.12(18) . . . . ?
C7 C8 C13 O13 0.6(3) . . . . ?
C9 C8 C13 C12 1.3(3) . . . . ?
C7 C8 C13 C12 -179.99(18) . . . . ?
C9 C10 C14 C15 80.2(2) . . . . ?
C11 C10 C14 C15 -102.7(2) . . . . ?
C9 C10 C14 C31 -47.4(2) . . . . ?
C11 C10 C14 C31 129.73(19) . . . . ?
C10 C14 C15 C16 -93.2(2) . . . . ?
C31 C14 C15 C16 32.6(3) . . . . ?
C10 C14 C15 C20 86.3(2) . . . . ?
C31 C14 C15 C20 -147.86(19) . . . . ?
C20 C15 C16 C17 1.1(3) . . . . ?
C14 C15 C16 C17 -179.33(18) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C15 C16 C17 C21 179.98(18) . . . . ?
C16 C17 C18 O18 179.72(18) . . . . ?
C21 C17 C18 O18 -0.3(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C21 C17 C18 C19 179.50(18) . . . . ?
O18 C18 C19 C20 179.68(18) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 O20 -179.70(18) . . . . ?
C18 C19 C20 C15 1.3(3) . . . . ?
C16 C15 C20 O20 179.21(18) . . . . ?
C14 C15 C20 O20 -0.3(3) . . . . ?
C16 C15 C20 C19 -1.7(3) . . . . ?
C14 C15 C20 C19 178.70(18) . . . . ?
C18 C17 C21 C22 -85.6(2) . . . . ?
C16 C17 C21 C22 94.4(2) . . . . ?
C18 C17 C21 C33 146.75(19) . . . . ?
C16 C17 C21 C33 -33.3(3) . . . . ?
C17 C21 C22 C23 -81.9(2) . . . . ?
C33 C21 C22 C23 46.6(2) . . . . ?
C17 C21 C22 C27 97.1(2) . . . . ?
C33 C21 C22 C27 -134.41(19) . . . . ?
C25 C24 C23 C22 -0.5(3) . . . . ?
C28 C24 C23 C22 -179.02(18) . . . . ?
C27 C22 C23 C24 0.4(3) . . . . ?
C21 C22 C23 C24 179.41(18) . . . . ?
C23 C24 C25 O25 -178.42(17) . . . . ?
C28 C24 C25 O25 0.1(3) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C28 C24 C25 C26 179.38(18) . . . . ?
O25 C25 C26 C27 178.20(19) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C25 C26 C27 O27 -173.83(18) . . . . ?
C25 C26 C27 C22 0.9(3) . . . . ?
C23 C22 C27 O27 174.34(17) . . . . ?
C21 C22 C27 O27 -4.7(3) . . . . ?
C23 C22 C27 C26 -0.5(3) . . . . ?
C21 C22 C27 C26 -179.60(18) . . . . ?
C2 C1 C28 C24 -95.6(2) . . . . ?
C6 C1 C28 C24 85.8(2) . . . . ?
C2 C1 C28 C35 33.2(3) . . . . ?
C6 C1 C28 C35 -145.39(19) . . . . ?
C23 C24 C28 C1 76.3(2) . . . . ?
C25 C24 C28 C1 -102.2(2) . . . . ?
C23 C24 C28 C35 -52.8(2) . . . . ?
C25 C24 C28 C35 128.7(2) . . . . ?
C3 C7 C29 C30 -64.7(2) . . . . ?
C8 C7 C29 C30 170.10(16) . . . . ?
C10 C14 C31 C32 -171.44(17) . . . . ?
C15 C14 C31 C32 62.1(2) . . . . ?
C22 C21 C33 C34 170.79(17) . . . . ?
C17 C21 C33 C34 -61.9(2) . . . . ?
C1 C28 C35 C36 160.85(18) . . . . ?
C24 C28 C35 C36 -70.8(2) . . . . ?
C3C N1 C1C C2C 54.4(2) . . . . ?
C7C N1 C1C C2C 174.58(17) . . . . ?
C5C N1 C1C C2C -64.3(2) . . . . ?
C8C N2 C2C C1C 174.12(18) . . . . ?
C4C N2 C2C C1C -64.4(2) . . . . ?
C6C N2 C2C C1C 54.5(2) . . . . ?
N1 C1C C2C N2 8.0(2) . . . . ?
C7C N1 C3C C4C 177.35(18) . . . . ?
C5C N1 C3C C4C 55.8(2) . . . . ?
C1C N1 C3C C4C -63.0(2) . . . . ?
C8C N2 C4C C3C 177.72(18) . . . . ?
C2C N2 C4C C3C 55.9(2) . . . . ?
C6C N2 C4C C3C -62.5(2) . . . . ?
N1 C3C C4C N2 6.5(2) . . . . ?
C3C N1 C5C C6C -64.2(2) . . . . ?
C7C N1 C5C C6C 174.71(18) . . . . ?
C1C N1 C5C C6C 54.5(2) . . . . ?
C8C N2 C6C C5C 174.82(18) . . . . ?
C2C N2 C6C C5C -64.1(2) . . . . ?
C4C N2 C6C C5C 54.0(2) . . . . ?
N1 C5C C6C N2 8.2(2) . . . . ?
