#------------------------------------------------------------------------------
#$Date: 2020-08-12 04:22:29 +0300 (Wed, 12 Aug 2020) $
#$Revision: 255244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/10/7241030.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_7241030
loop_
_publ_author_name
'Ling, Irene'
'Sobolev, Alexandre N.'
'Loh, Sze Le'
'Turner, Gemma F.'
'Moggach, Stephen A.'
_publ_section_title
;
 Structural investigation of bromide complexation with bipodal, tripodal
 and tetrapodal cationic molecules
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00747A
_journal_year                    2020
_chemical_formula_moiety         'C42 H78 N4, 4(Br), 6(H2 O)'
_chemical_formula_sum            'C42 H90 Br4 N4 O6'
_chemical_formula_weight         1066.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                100.650(2)
_cell_angle_beta                 106.613(2)
_cell_angle_gamma                99.807(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7789(2)
_cell_length_b                   12.3790(3)
_cell_length_c                   13.5879(4)
_cell_measurement_reflns_used    11231
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.336
_cell_measurement_theta_min      2.642
_cell_volume                     1197.13(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0129815
_diffrn_orient_matrix_UB_12      -0.0586971
_diffrn_orient_matrix_UB_13      -0.0214800
_diffrn_orient_matrix_UB_21      0.0215569
_diffrn_orient_matrix_UB_22      -0.0089641
_diffrn_orient_matrix_UB_23      0.0517751
_diffrn_orient_matrix_UB_31      -0.0946565
_diffrn_orient_matrix_UB_32      -0.0087072
_diffrn_orient_matrix_UB_33      -0.0043284
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24538
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.742
_diffrn_reflns_theta_min         2.049
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.409
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.80326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       needle
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         8146
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0314
_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)+(0.0343P)²+0.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6637
_reflns_number_total             8146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00747a2.cif
_cod_data_source_block           171031A
_cod_database_code               7241030
_shelx_shelxl_version_number     2018/3
_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   0.418
_shelx_estimated_absorpt_t_max   0.588
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
Br1 Br 0.70948(2) 0.13893(2) 0.35726(2) 0.01570(5) Uani 1 1 d . . . . .
Br2 Br 0.15526(3) 0.41701(2) 0.86841(2) 0.02130(5) Uani 1 1 d . . . . .
O01W O 0.06299(19) 0.35347(12) 0.44227(13) 0.0272(3) Uani 1 1 d D . . . .
H01B H -0.025(2) 0.2953(12) 0.4231(19) 0.041 Uiso 1 1 d D U . . .
H01A H 0.028(3) 0.4039(14) 0.4129(19) 0.041 Uiso 1 1 d D U . . .
O02W O 0.0380(2) 0.46848(15) 0.63235(12) 0.0337(4) Uani 1 1 d D . . . .
H02B H 0.056(4) 0.4239(19) 0.5835(13) 0.051 Uiso 1 1 d D U . . .
H02A H 0.074(4) 0.451(2) 0.6910(9) 0.044 Uiso 1 1 d D U . . .
O03W O 0.5930(2) 0.40416(13) 0.89869(11) 0.0243(3) Uani 1 1 d D . . . .
H03A H 0.4859(13) 0.406(2) 0.9016(17) 0.036 Uiso 1 1 d D U . . .
H03B H 0.672(2) 0.437(2) 0.9592(9) 0.036 Uiso 1 1 d D U . . .
C1 C 0.4920(2) 0.47082(13) 0.39293(12) 0.0096(3) Uani 1 1 d . . . . .
C2 C 0.5519(2) 0.40480(13) 0.46275(12) 0.0103(3) Uani 1 1 d . . . . .
H2 H 0.591039 0.339739 0.437210 0.012 Uiso 1 1 calc R U . . .
C3 C 0.5572(2) 0.42967(13) 0.56851(12) 0.0095(3) Uani 1 1 d . . . . .
N11 N 0.30879(18) 0.34452(11) 0.20728(10) 0.0098(2) Uani 1 1 d . . . . .
C11 C 0.4864(2) 0.42947(14) 0.27982(12) 0.0111(3) Uani 1 1 d . . . . .
H11A H 0.591577 0.394133 0.280623 0.013 Uiso 1 1 calc R U . . .
H11B H 0.503734 0.495658 0.249377 0.013 Uiso 1 1 calc R U . . .
C12 C 0.1459(2) 0.39861(14) 0.18207(14) 0.0135(3) Uani 1 1 d . . . . .
H12A H 0.149494 0.440233 0.126803 0.016 Uiso 1 1 calc R U . . .
H12B H 0.146208 0.451837 0.246218 0.016 Uiso 1 1 calc R U . . .
C13 C -0.0252(2) 0.29961(15) 0.14212(15) 0.0182(3) Uani 1 1 d . . . . .
H13A H -0.078066 0.281150 0.063866 0.022 Uiso 1 1 calc R U . . .
H13B H -0.120792 0.318599 0.172644 0.022 Uiso 1 1 calc R U . . .
C14 C 0.0429(2) 0.19907(15) 0.17918(14) 0.0168(3) Uani 1 1 d . . . . .
H14A H -0.035914 0.163920 0.215996 0.020 Uiso 1 1 calc R U . . .
H14B H 0.042598 0.140874 0.118373 0.020 Uiso 1 1 calc R U . . .
C15 C 0.2386(2) 0.25185(14) 0.25475(13) 0.0129(3) Uani 1 1 d . . . . .
H15A H 0.238411 0.283476 0.327159 0.015 Uiso 1 1 calc R U . . .
H15B H 0.315165 0.195542 0.257573 0.015 Uiso 1 1 calc R U . . .
C16 C 0.3406(2) 0.29610(14) 0.10361(12) 0.0121(3) Uani 1 1 d . . . . .
H16A H 0.219334 0.266039 0.046971 0.015 Uiso 1 1 calc R U . . .
H16B H 0.410629 0.358298 0.083761 0.015 Uiso 1 1 calc R U . . .
C17 C 0.4444(2) 0.20273(15) 0.10851(13) 0.0146(3) Uani 1 1 d . . . . .
H17A H 0.368511 0.136522 0.119999 0.018 Uiso 1 1 calc R U . . .
H17B H 0.560471 0.229623 0.169495 0.018 Uiso 1 1 calc R U . . .
C18 C 0.4901(2) 0.16652(15) 0.00681(14) 0.0161(3) Uani 1 1 d . . . . .
H18A H 0.560377 0.233838 -0.006253 0.019 Uiso 1 1 calc R U . . .
H18B H 0.570421 0.112720 0.017095 0.019 Uiso 1 1 calc R U . . .
C19 C 0.3199(3) 0.11106(17) -0.09062(15) 0.0220(4) Uani 1 1 d . . . . .
H19A H 0.358148 0.076675 -0.149354 0.033 Uiso 1 1 calc R U . . .
H19B H 0.253649 0.168390 -0.110882 0.033 Uiso 1 1 calc R U . . .
H19C H 0.238484 0.052499 -0.074185 0.033 Uiso 1 1 calc R U . . .
N31 N 0.47378(18) 0.24489(11) 0.62319(10) 0.0092(2) Uani 1 1 d . . . . .
C31 C 0.6206(2) 0.34877(13) 0.63398(13) 0.0110(3) Uani 1 1 d . . . . .
H31A H 0.671440 0.390757 0.709492 0.013 Uiso 1 1 calc R U . . .
H31B H 0.722586 0.323079 0.614116 0.013 Uiso 1 1 calc R U . . .
C32 C 0.3803(2) 0.17242(14) 0.51073(13) 0.0121(3) Uani 1 1 d . . . . .
H32A H 0.459791 0.124162 0.490161 0.015 Uiso 1 1 calc R U . . .
H32B H 0.353475 0.220392 0.460129 0.015 Uiso 1 1 calc R U . . .
C33 C 0.2020(2) 0.10014(14) 0.51209(13) 0.0137(3) Uani 1 1 d . . . . .
H33A H 0.219192 0.025223 0.522816 0.016 Uiso 1 1 calc R U . . .
H33B H 0.101157 0.088873 0.444597 0.016 Uiso 1 1 calc R U . . .
C34 C 0.1573(2) 0.16695(15) 0.60577(14) 0.0147(3) Uani 1 1 d . . . . .
H34A H 0.035361 0.184961 0.580840 0.018 Uiso 1 1 calc R U . . .
H34B H 0.156173 0.122804 0.659445 0.018 Uiso 1 1 calc R U . . .
C35 C 0.3111(2) 0.27503(14) 0.65203(13) 0.0120(3) Uani 1 1 d . . . . .
H35A H 0.273435 0.337097 0.620958 0.014 Uiso 1 1 calc R U . . .
H35B H 0.342168 0.299003 0.729938 0.014 Uiso 1 1 calc R U . . .
C36 C 0.5611(2) 0.17596(13) 0.69717(13) 0.0107(3) Uani 1 1 d . . . . .
H36A H 0.590805 0.219293 0.771271 0.013 Uiso 1 1 calc R U . . .
H36B H 0.469013 0.105088 0.685918 0.013 Uiso 1 1 calc R U . . .
C37 C 0.7354(2) 0.14572(15) 0.68311(14) 0.0138(3) Uani 1 1 d . . . . .
H37A H 0.836892 0.214853 0.707908 0.017 Uiso 1 1 calc R U . . .
H37B H 0.713782 0.113731 0.607037 0.017 Uiso 1 1 calc R U . . .
C38 C 0.7910(2) 0.05950(15) 0.74597(14) 0.0150(3) Uani 1 1 d . . . . .
H38A H 0.690258 -0.010109 0.719414 0.018 Uiso 1 1 calc R U . . .
H38B H 0.902371 0.039238 0.733956 0.018 Uiso 1 1 calc R U . . .
C39 C 0.8309(3) 0.10394(17) 0.86462(14) 0.0203(4) Uani 1 1 d . . . . .
H39A H 0.892532 0.053920 0.902847 0.030 Uiso 1 1 calc R U . . .
H39B H 0.714671 0.106047 0.878722 0.030 Uiso 1 1 calc R U . . .
H39C H 0.911223 0.180392 0.888545 0.030 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'
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
H01B O01W H01A 109.6(12) . . ?
H02B O02W H02A 111.9(13) . . ?
H03A O03W H03B 109.0(12) . . ?
C2 C1 C3 118.70(14) . 2_666 ?
C2 C1 C11 116.76(14) . . ?
C3 C1 C11 124.54(14) 2_666 . ?
C1 C2 C3 123.29(14) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C1 117.94(14) . 2_666 ?
C2 C3 C31 117.41(14) . . ?
C1 C3 C31 124.63(14) 2_666 . ?
C15 N11 C12 101.44(12) . . ?
C15 N11 C11 114.95(12) . . ?
C12 N11 C11 112.29(12) . . ?
C15 N11 C16 111.69(12) . . ?
C12 N11 C16 108.59(12) . . ?
C11 N11 C16 107.71(12) . . ?
C1 C11 N11 114.95(12) . . ?
C1 C11 H11A 108.5 . . ?
N11 C11 H11A 108.5 . . ?
C1 C11 H11B 108.5 . . ?
N11 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N11 C12 C13 105.00(13) . . ?
N11 C12 H12A 110.7 . . ?
C13 C12 H12A 110.7 . . ?
N11 C12 H12B 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C12 C13 C14 105.63(14) . . ?
C12 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C15 C14 C13 104.14(14) . . ?
C15 C14 H14A 110.9 . . ?
C13 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
C13 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
N11 C15 C14 103.57(13) . . ?
N11 C15 H15A 111.0 . . ?
C14 C15 H15A 111.0 . . ?
N11 C15 H15B 111.0 . . ?
C14 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C17 C16 N11 114.30(13) . . ?
C17 C16 H16A 108.7 . . ?
N11 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
N11 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 C18 111.89(14) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 113.57(14) . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C35 N31 C32 101.61(12) . . ?
C35 N31 C31 112.55(12) . . ?
C32 N31 C31 114.49(12) . . ?
C35 N31 C36 108.51(12) . . ?
C32 N31 C36 111.15(12) . . ?
C31 N31 C36 108.33(12) . . ?
C3 C31 N31 115.86(13) . . ?
C3 C31 H31A 108.3 . . ?
N31 C31 H31A 108.3 . . ?
C3 C31 H31B 108.3 . . ?
N31 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
N31 C32 C33 105.25(12) . . ?
N31 C32 H32A 110.7 . . ?
C33 C32 H32A 110.7 . . ?
N31 C32 H32B 110.7 . . ?
C33 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C32 C33 C34 105.33(13) . . ?
C32 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
C32 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C35 C34 C33 105.18(13) . . ?
C35 C34 H34A 110.7 . . ?
C33 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
N31 C35 C34 105.14(12) . . ?
N31 C35 H35A 110.7 . . ?
C34 C35 H35A 110.7 . . ?
N31 C35 H35B 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C37 C36 N31 114.91(13) . . ?
C37 C36 H36A 108.5 . . ?
N31 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
N31 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C36 C37 C38 110.40(14) . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 112.60(14) . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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
O01W H01B 0.848(5) . ?
O01W H01A 0.844(5) . ?
O02W H02B 0.842(5) . ?
O02W H02A 0.845(5) . ?
O03W H03A 0.849(5) . ?
O03W H03B 0.851(5) . ?
C1 C2 1.396(2) . ?
C1 C3 1.405(2) 2_666 ?
C1 C11 1.513(2) . ?
C2 C3 1.400(2) . ?
C2 H2 0.9500 . ?
C3 C31 1.511(2) . ?
N11 C15 1.514(2) . ?
N11 C12 1.515(2) . ?
N11 C11 1.526(2) . ?
N11 C16 1.5306(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.534(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.545(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.519(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.530(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.526(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N31 C35 1.512(2) . ?
N31 C32 1.518(2) . ?
N31 C31 1.521(2) . ?
N31 C36 1.525(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.524(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.545(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.526(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.520(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.529(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.525(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
_geom_hbond_publ_flag
O01W H01B Br1 0.848(5) 2.397(6) 3.2421(14) 175(2) 1_455 yes
O01W H01A O02W 0.844(5) 1.895(6) 2.732(2) 171(3) 2_566 yes
O02W H02B O01W 0.842(5) 1.976(8) 2.785(2) 161(2) . yes
O02W H02A Br2 0.845(5) 2.447(6) 3.2874(15) 173(2) . yes
O03W H03A Br2 0.849(5) 2.513(7) 3.3464(15) 167(2) . yes
O03W H03B Br2 0.851(5) 2.521(10) 3.3377(14) 161(2) 2_667 yes
C11 H11B O03W 0.99 2.55 3.454(2) 151.0 2_666 yes
C12 H12B O02W 0.99 2.64 3.528(2) 149.0 2_566 yes
C15 H15A O01W 0.99 2.49 3.366(2) 147.9 . yes
C17 H17B Br1 0.99 2.99 3.7222(17) 131.9 . yes
C32 H32A Br1 0.99 3.01 3.7646(16) 133.7 . yes
C33 H33A Br1 0.99 2.86 3.7843(18) 155.6 2_656 yes
C35 H35A O01W 0.99 2.58 3.363(2) 136.3 . yes
C35 H35B Br2 0.99 3.01 3.7490(16) 132.4 . yes
C35 H35B O03W 0.99 2.50 3.350(2) 144.2 . yes
C36 H36A O03W 0.99 2.60 3.472(2) 147.5 . yes
C36 H36B Br1 0.99 2.97 3.9271(16) 161.8 2_656 yes
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
C3 C1 C2 C3 3.2(3) 2_666 . . . ?
C11 C1 C2 C3 -177.28(14) . . . . ?
C1 C2 C3 C1 -3.2(3) . . . 2_666 ?
C1 C2 C3 C31 178.41(14) . . . . ?
C2 C1 C11 N11 86.08(17) . . . . ?
C3 C1 C11 N11 -94.45(18) 2_666 . . . ?
C15 N11 C11 C1 -44.61(18) . . . . ?
C12 N11 C11 C1 70.68(17) . . . . ?
C16 N11 C11 C1 -169.81(13) . . . . ?
C15 N11 C12 C13 -38.55(15) . . . . ?
C11 N11 C12 C13 -161.79(13) . . . . ?
C16 N11 C12 C13 79.22(15) . . . . ?
N11 C12 C13 C14 17.60(17) . . . . ?
C12 C13 C14 C15 10.15(17) . . . . ?
C12 N11 C15 C14 45.24(15) . . . . ?
C11 N11 C15 C14 166.63(13) . . . . ?
C16 N11 C15 C14 -70.26(15) . . . . ?
C13 C14 C15 N11 -34.29(16) . . . . ?
C15 N11 C16 C17 -46.48(18) . . . . ?
C12 N11 C16 C17 -157.52(14) . . . . ?
C11 N11 C16 C17 80.65(16) . . . . ?
N11 C16 C17 C18 -173.92(14) . . . . ?
C16 C17 C18 C19 -65.4(2) . . . . ?
C2 C3 C31 N31 -83.53(17) . . . . ?
C1 C3 C31 N31 98.19(18) 2_666 . . . ?
C35 N31 C31 C3 -58.19(17) . . . . ?
C32 N31 C31 C3 57.19(17) . . . . ?
C36 N31 C31 C3 -178.16(13) . . . . ?
C35 N31 C32 C33 -39.85(15) . . . . ?
C31 N31 C32 C33 -161.43(13) . . . . ?
C36 N31 C32 C33 75.42(15) . . . . ?
N31 C32 C33 C34 24.20(17) . . . . ?
C32 C33 C34 C35 0.87(18) . . . . ?
C32 N31 C35 C34 40.40(15) . . . . ?
C31 N31 C35 C34 163.32(13) . . . . ?
C36 N31 C35 C34 -76.81(15) . . . . ?
C33 C34 C35 N31 -25.74(17) . . . . ?
C35 N31 C36 C37 -176.03(13) . . . . ?
C32 N31 C36 C37 73.06(17) . . . . ?
C31 N31 C36 C37 -53.56(17) . . . . ?
N31 C36 C37 C38 -169.69(13) . . . . ?
C36 C37 C38 C39 -60.50(19) . . . . ?
