#------------------------------------------------------------------------------
#$Date: 2020-08-12 04:22:29 +0300 (Wed, 12 Aug 2020) $
#$Revision: 255244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/10/7241032.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_7241032
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         'C24 H42 N3 O3, 3(Br), 4(H2 O)'
_chemical_formula_sum            'C24 H50 Br3 N3 O7'
_chemical_formula_weight         732.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.031(1)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   29.7221(3)
_cell_length_b                   14.6090(1)
_cell_length_c                   29.2449(3)
_cell_measurement_reflns_used    29076
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.122
_cell_measurement_theta_min      2.976
_cell_volume                     12690.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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      -0.0000894
_diffrn_orient_matrix_UB_12      0.0154592
_diffrn_orient_matrix_UB_13      -0.0521297
_diffrn_orient_matrix_UB_21      -0.0509082
_diffrn_orient_matrix_UB_22      0.0196466
_diffrn_orient_matrix_UB_23      -0.0002993
_diffrn_orient_matrix_UB_31      0.0097428
_diffrn_orient_matrix_UB_32      0.1024947
_diffrn_orient_matrix_UB_33      0.0078659
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            74982
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.275
_diffrn_reflns_theta_max         67.275
_diffrn_reflns_theta_min         2.975
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.073
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.30199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       needle
_exptl_crystal_F_000             6016
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.636
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         11282
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1440P)²+28.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9843
_reflns_number_total             11282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00747a2.cif
_cod_data_source_block           3MM181102
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7241032
_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   0.167
_shelx_estimated_absorpt_t_max   0.804
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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 0.30240(2) 0.72902(3) 0.58311(2) 0.04254(15) Uani 1 1 d . . . . .
Br2 Br 0.45457(2) 0.01723(4) 0.58532(2) 0.05046(17) Uani 1 1 d D . . . .
Br3 Br 0.45280(2) 0.47378(4) 0.42275(2) 0.05744(18) Uani 1 1 d . . . . .
Br4 Br 0.20775(2) 0.21905(4) 0.57642(2) 0.05740(18) Uani 1 1 d . . . . .
Br5 Br 0.29697(2) 0.35210(3) 0.74507(2) 0.04626(16) Uani 1 1 d . . . . .
Br6 Br 0.46903(4) 0.44131(8) 0.74474(3) 0.0594(3) Uani 0.5 1 d . . P A 1
Br7 Br 0.39580(4) 0.85978(7) 0.74726(4) 0.0536(3) Uani 0.5 1 d . . P B 2
C11 C 0.38306(14) 0.5075(3) 0.60516(15) 0.0381(9) Uani 1 1 d . . . . .
C12 C 0.38138(13) 0.5124(3) 0.55755(15) 0.0367(9) Uani 1 1 d . . . . .
H12 H 0.4071 0.5325 0.5420 0.044 Uiso 1 1 calc R U . . .
C13 C 0.34265(14) 0.4883(3) 0.53247(15) 0.0363(9) Uani 1 1 d . . . . .
C14 C 0.30519(13) 0.4577(3) 0.55585(14) 0.0349(8) Uani 1 1 d . . . . .
H14 H 0.2789 0.4388 0.5389 0.042 Uiso 1 1 calc R U . . .
C15 C 0.30572(13) 0.4546(3) 0.60350(14) 0.0346(8) Uani 1 1 d . . . . .
C16 C 0.34498(14) 0.4781(3) 0.62781(14) 0.0365(9) Uani 1 1 d . . . . .
H16 H 0.3460 0.4741 0.6603 0.044 Uiso 1 1 calc R U . . .
C110 C 0.42615(14) 0.5258(3) 0.63188(16) 0.0442(10) Uani 1 1 d . . . . .
H11A H 0.4516 0.5121 0.6121 0.053 Uiso 1 1 calc R U . . .
H11B H 0.4281 0.4830 0.6581 0.053 Uiso 1 1 calc R U . . .
N111 N 0.43167(13) 0.6224(3) 0.64988(14) 0.0480(9) Uani 1 1 d . . . . .
C112 C 0.47781(17) 0.6276(5) 0.6732(2) 0.0643(15) Uani 1 1 d . . . . .
H11C H 0.5001 0.5999 0.6530 0.077 Uiso 1 1 calc R U . . .
H11D H 0.4778 0.5912 0.7018 0.077 Uiso 1 1 calc R U . . .
C113 C 0.4920(2) 0.7246(5) 0.6846(2) 0.0723(17) Uani 1 1 d . . . . .
H11E H 0.4713 0.7511 0.7069 0.087 Uiso 1 1 calc R U . . .
H11F H 0.5228 0.7245 0.6987 0.087 Uiso 1 1 calc R U . . .
O114 O 0.49110(14) 0.7777(3) 0.64514(15) 0.0742(12) Uani 1 1 d . . . . .
C115 C 0.4463(2) 0.7818(4) 0.6267(2) 0.0625(14) Uani 1 1 d . . . . .
H11G H 0.4450 0.8253 0.6008 0.075 Uiso 1 1 calc R U . . .
H11H H 0.4262 0.8048 0.6504 0.075 Uiso 1 1 calc R U . . .
C116 C 0.43020(17) 0.6895(4) 0.61060(19) 0.0555(12) Uani 1 1 d . . . . .
H11I H 0.4495 0.6672 0.5861 0.067 Uiso 1 1 calc R U . . .
H11J H 0.3990 0.6945 0.5978 0.067 Uiso 1 1 calc R U . . .
C117 C 0.39541(19) 0.6436(4) 0.6832(2) 0.0590(13) Uani 1 1 d . . . . .
H11K H 0.3970 0.5993 0.7083 0.089 Uiso 1 1 calc R U . . .
H11L H 0.3999 0.7055 0.6954 0.089 Uiso 1 1 calc R U . . .
H11M H 0.3658 0.6396 0.6674 0.089 Uiso 1 1 calc R U . . .
C130 C 0.34202(14) 0.4895(3) 0.48084(14) 0.0361(8) Uani 1 1 d . . . . .
H13A H 0.3244 0.4362 0.4694 0.043 Uiso 1 1 calc R U . . .
H13B H 0.3732 0.4818 0.4708 0.043 Uiso 1 1 calc R U . . .
N131 N 0.32236(11) 0.5760(2) 0.45891(11) 0.0344(7) Uani 1 1 d . . . . .
C132 C 0.32536(15) 0.5651(3) 0.40730(14) 0.0406(9) Uani 1 1 d . . . . .
H13C H 0.3562 0.5459 0.4000 0.049 Uiso 1 1 calc R U . . .
H13D H 0.3043 0.5165 0.3965 0.049 Uiso 1 1 calc R U . . .
C133 C 0.31398(15) 0.6536(3) 0.38260(15) 0.0406(9) Uani 1 1 d . . . . .
H13E H 0.3170 0.6448 0.3493 0.049 Uiso 1 1 calc R U . . .
H13F H 0.2824 0.6704 0.3881 0.049 Uiso 1 1 calc R U . . .
O134 O 0.34315(10) 0.7262(2) 0.39808(10) 0.0427(7) Uani 1 1 d . . . . .
C135 C 0.33771(15) 0.7410(3) 0.44567(15) 0.0416(9) Uani 1 1 d . . . . .
H13G H 0.3059 0.7568 0.4509 0.050 Uiso 1 1 calc R U . . .
H13H H 0.3567 0.7933 0.4559 0.050 Uiso 1 1 calc R U . . .
C136 C 0.35054(14) 0.6579(3) 0.47353(14) 0.0376(9) Uani 1 1 d . . . . .
H13I H 0.3462 0.6707 0.5063 0.045 Uiso 1 1 calc R U . . .
H13J H 0.3828 0.6439 0.4697 0.045 Uiso 1 1 calc R U . . .
C137 C 0.27430(13) 0.5876(3) 0.47185(15) 0.0382(9) Uani 1 1 d . . . . .
H13K H 0.2569 0.5337 0.4620 0.057 Uiso 1 1 calc R U . . .
H13L H 0.2730 0.5943 0.5051 0.057 Uiso 1 1 calc R U . . .
H13M H 0.2616 0.6423 0.4569 0.057 Uiso 1 1 calc R U . . .
C150 C 0.26552(13) 0.4214(3) 0.62790(14) 0.0342(8) Uani 1 1 d . . . . .
H15A H 0.2759 0.3918 0.6568 0.041 Uiso 1 1 calc R U . . .
H15B H 0.2501 0.3741 0.6088 0.041 Uiso 1 1 calc R U . . .
N151 N 0.23159(11) 0.4956(2) 0.63892(11) 0.0316(7) Uani 1 1 d . . . . .
C152 C 0.19510(13) 0.4497(3) 0.66580(14) 0.0356(8) Uani 1 1 d . . . . .
H15C H 0.2092 0.4136 0.6911 0.043 Uiso 1 1 calc R U . . .
H15D H 0.1778 0.4072 0.6455 0.043 Uiso 1 1 calc R U . . .
C153 C 0.16331(14) 0.5205(3) 0.68524(15) 0.0390(9) Uani 1 1 d . . . . .
H15E H 0.1477 0.5536 0.6598 0.047 Uiso 1 1 calc R U . . .
H15F H 0.1402 0.4889 0.7030 0.047 Uiso 1 1 calc R U . . .
O154 O 0.18682(10) 0.5843(2) 0.71396(10) 0.0400(6) Uani 1 1 d . . . . .
C155 C 0.21913(14) 0.6327(3) 0.68841(15) 0.0380(9) Uani 1 1 d . . . . .
H15G H 0.2345 0.6785 0.7084 0.046 Uiso 1 1 calc R U . . .
H15H H 0.2036 0.6658 0.6629 0.046 Uiso 1 1 calc R U . . .
C156 C 0.25383(13) 0.5679(3) 0.66929(14) 0.0351(8) Uani 1 1 d . . . . .
H15I H 0.2755 0.6033 0.6514 0.042 Uiso 1 1 calc R U . . .
H15J H 0.2708 0.5378 0.6949 0.042 Uiso 1 1 calc R U . . .
C157 C 0.21309(14) 0.5370(3) 0.59578(14) 0.0367(8) Uani 1 1 d . . . . .
H15K H 0.1989 0.4892 0.5767 0.055 Uiso 1 1 calc R U . . .
H15L H 0.1906 0.5835 0.6030 0.055 Uiso 1 1 calc R U . . .
H15M H 0.2375 0.5655 0.5792 0.055 Uiso 1 1 calc R U . . .
C21 C 0.45247(12) 0.2935(3) 0.61059(14) 0.0333(8) Uani 1 1 d . . . . .
C22 C 0.41444(13) 0.2713(3) 0.63502(14) 0.0343(8) Uani 1 1 d . . . . .
H22 H 0.4154 0.2750 0.6675 0.041 Uiso 1 1 calc R U . . .
C23 C 0.37495(13) 0.2435(3) 0.61168(14) 0.0365(9) Uani 1 1 d . . . . .
C24 C 0.37394(13) 0.2399(3) 0.56425(14) 0.0357(8) Uani 1 1 d . . . . .
H24 H 0.3471 0.2210 0.5483 0.043 Uiso 1 1 calc R U . . .
C25 C 0.41132(13) 0.2633(3) 0.53949(14) 0.0349(8) Uani 1 1 d . . . . .
C26 C 0.45045(12) 0.2918(3) 0.56328(14) 0.0331(8) Uani 1 1 d . . . . .
H26 H 0.4759 0.3102 0.5468 0.040 Uiso 1 1 calc R U . . .
C210 C 0.49482(12) 0.3264(3) 0.63584(14) 0.0344(8) Uani 1 1 d . . . . .
H21A H 0.4862 0.3565 0.6646 0.041 Uiso 1 1 calc R U . . .
H21B H 0.5094 0.3732 0.6169 0.041 Uiso 1 1 calc R U . . .
N211 N 0.52898(11) 0.2516(2) 0.64751(11) 0.0347(7) Uani 1 1 d . . . . .
C212 C 0.56810(14) 0.2981(3) 0.67194(17) 0.0464(10) Uani 1 1 d . . . . .
H21C H 0.5566 0.3385 0.6961 0.056 Uiso 1 1 calc R U . . .
H21D H 0.5840 0.3369 0.6499 0.056 Uiso 1 1 calc R U . . .
C213 C 0.60094(16) 0.2306(4) 0.69338(19) 0.0536(12) Uani 1 1 d . . . . .
H21E H 0.6144 0.1932 0.6692 0.064 Uiso 1 1 calc R U . . .
H21F H 0.6255 0.2641 0.7099 0.064 Uiso 1 1 calc R U . . .
O214 O 0.57862(12) 0.1721(3) 0.72464(13) 0.0624(10) Uani 1 1 d . . . . .
C215 C 0.54494(16) 0.1207(4) 0.70075(19) 0.0560(13) Uani 1 1 d . . . . .
H21G H 0.5309 0.0775 0.7221 0.067 Uiso 1 1 calc R U . . .
H21H H 0.5588 0.0846 0.6763 0.067 Uiso 1 1 calc R U . . .
C216 C 0.50915(14) 0.1828(3) 0.67981(16) 0.0427(10) Uani 1 1 d . . . . .
H21I H 0.4939 0.2158 0.7045 0.051 Uiso 1 1 calc R U . . .
H21J H 0.4863 0.1454 0.6629 0.051 Uiso 1 1 calc R U . . .
C217 C 0.54343(14) 0.2060(3) 0.60449(15) 0.0419(9) Uani 1 1 d . . . . .
H21K H 0.5174 0.1763 0.5892 0.063 Uiso 1 1 calc R U . . .
H21L H 0.5558 0.2520 0.5840 0.063 Uiso 1 1 calc R U . . .
H21M H 0.5665 0.1600 0.6121 0.063 Uiso 1 1 calc R U . . .
C230 C 0.33311(13) 0.2220(3) 0.63755(15) 0.0399(9) Uani 1 1 d . . . . .
H23A H 0.3321 0.2636 0.6642 0.048 Uiso 1 1 calc R U . . .
H23B H 0.3065 0.2356 0.6174 0.048 Uiso 1 1 calc R U . . .
N231 N 0.32917(11) 0.1253(3) 0.65436(12) 0.0394(8) Uani 1 1 d . . . . .
C232 C 0.28388(15) 0.1174(4) 0.67715(17) 0.0501(12) Uani 1 1 d . . . . .
H23C H 0.2850 0.1530 0.7060 0.060 Uiso 1 1 calc R U . . .
H23D H 0.2601 0.1443 0.6567 0.060 Uiso 1 1 calc R U . . .
C233 C 0.27179(18) 0.0196(4) 0.68753(18) 0.0532(12) Uani 1 1 d . . . . .
H23E H 0.2941 -0.0063 0.7099 0.064 Uiso 1 1 calc R U . . .
H23F H 0.2418 0.0174 0.7012 0.064 Uiso 1 1 calc R U . . .
O234 O 0.27115(12) -0.0337(2) 0.64617(12) 0.0532(8) Uani 1 1 d . . . . .
C235 C 0.31494(18) -0.0352(4) 0.62851(19) 0.0533(12) Uani 1 1 d . . . . .
H23G H 0.3153 -0.0764 0.6016 0.064 Uiso 1 1 calc R U . . .
H23H H 0.3365 -0.0595 0.6520 0.064 Uiso 1 1 calc R U . . .
C236 C 0.32936(15) 0.0597(3) 0.61460(15) 0.0439(10) Uani 1 1 d . . . . .
H23I H 0.3600 0.0568 0.6025 0.053 Uiso 1 1 calc R U . . .
H23J H 0.3087 0.0825 0.5899 0.053 Uiso 1 1 calc R U . . .
C237 C 0.36658(17) 0.1033(4) 0.68845(17) 0.0562(13) Uani 1 1 d . . . . .
H23K H 0.3634 0.0400 0.6990 0.084 Uiso 1 1 calc R U . . .
H23L H 0.3956 0.1106 0.6740 0.084 Uiso 1 1 calc R U . . .
H23M H 0.3651 0.1450 0.7146 0.084 Uiso 1 1 calc R U . . .
C250 C 0.40805(14) 0.2654(3) 0.48739(14) 0.0381(9) Uani 1 1 d . . . . .
H25A H 0.4253 0.3188 0.4766 0.046 Uiso 1 1 calc R U . . .
H25B H 0.3762 0.2745 0.4776 0.046 Uiso 1 1 calc R U . . .
N251 N 0.42551(11) 0.1795(3) 0.46441(11) 0.0367(7) Uani 1 1 d . . . . .
C252 C 0.39841(14) 0.0970(3) 0.47847(15) 0.0384(9) Uani 1 1 d . . . . .
H25C H 0.3659 0.1114 0.4753 0.046 Uiso 1 1 calc R U . . .
H25D H 0.4055 0.0827 0.5110 0.046 Uiso 1 1 calc R U . . .
C253 C 0.40862(15) 0.0140(3) 0.44935(15) 0.0420(9) Uani 1 1 d . . . . .
H25E H 0.4407 -0.0028 0.4539 0.050 Uiso 1 1 calc R U . . .
H25F H 0.3902 -0.0385 0.4592 0.050 Uiso 1 1 calc R U . . .
O254 O 0.39922(10) 0.0319(2) 0.40225(11) 0.0461(7) Uani 1 1 d . . . . .
C255 C 0.42690(15) 0.1047(3) 0.38689(15) 0.0453(10) Uani 1 1 d . . . . .
H25G H 0.4205 0.1154 0.3539 0.054 Uiso 1 1 calc R U . . .
H25H H 0.4590 0.0872 0.3910 0.054 Uiso 1 1 calc R U . . .
C256 C 0.41835(15) 0.1922(3) 0.41327(14) 0.0429(10) Uani 1 1 d . . . . .
H25I H 0.4388 0.2407 0.4027 0.052 Uiso 1 1 calc R U . . .
H25J H 0.3870 0.2127 0.4067 0.052 Uiso 1 1 calc R U . . .
C257 C 0.47494(13) 0.1661(3) 0.47677(15) 0.0407(9) Uani 1 1 d . . . . .
H25K H 0.4789 0.1580 0.5099 0.061 Uiso 1 1 calc R U . . .
H25L H 0.4860 0.1117 0.4611 0.061 Uiso 1 1 calc R U . . .
H25M H 0.4919 0.2200 0.4673 0.061 Uiso 1 1 calc R U . . .
O01W O 0.47120(12) 0.6208(3) 0.50616(15) 0.0595(9) Uani 1 1 d G . . . .
H01A H 0.4618 0.5830 0.4859 0.089 Uiso 1 1 d G U . . .
H01B H 0.4886 0.5926 0.5250 0.089 Uiso 1 1 d G U . . .
O02W O 0.21727(12) 0.3692(3) 0.49247(15) 0.0588(9) Uani 1 1 d G . . . .
H02A H 0.2137 0.3337 0.5151 0.088 Uiso 1 1 d G U . . .
H02B H 0.2367 0.3456 0.4754 0.088 Uiso 1 1 d G U . . .
O03W O 0.37561(16) -0.1244(3) 0.53074(14) 0.0744(12) Uani 1 1 d G . . . .
H03A H 0.3963 -0.0981 0.5467 0.112 Uiso 1 1 d DG U . . .
H03B H 0.3675 -0.1722 0.5449 0.112 Uiso 1 1 d G U . . .
O04W O 0.1651(3) 0.1392(5) 0.6741(2) 0.0569(18) Uani 0.5 1 d . . P C 1
O05W O 0.3022(3) -0.2051(6) 0.7017(3) 0.069(2) Uani 0.5 1 d . . P D 1
O06W O 0.6275(3) 0.4810(5) 0.6976(3) 0.095(2) Uani 0.75 1 d . . P E 2
O07W O 0.3649(3) 0.7992(7) 0.7805(4) 0.087(3) Uani 0.5 1 d . . P F 1
O08W O 0.4419(4) 0.8872(8) 0.7547(4) 0.093(3) Uani 0.5 1 d . U P G 1
O09W O 0.4485(6) 0.0072(9) 0.6922(4) 0.067(3) Uani 0.3333 1 d . . P H 1
O10W O 0.4775(3) -0.0316(6) 0.6999(3) 0.084(2) Uani 0.6667 1 d . . P I 2
O11W O 0.3023(3) 0.7427(7) 0.7541(3) 0.074(2) Uani 0.5 1 d . . P J 2
O12W O 0.5878(6) 0.5488(16) 0.6896(7) 0.083(5) Uani 0.25 1 d . . P K 1
O13W O 0.4057(5) 0.4256(10) 0.7309(5) 0.123(4) Uani 0.5 1 d . U P L 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
C12 C11 C16 119.2(4) . . ?
C12 C11 C110 120.7(4) . . ?
C16 C11 C110 119.9(4) . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 C130 120.4(4) . . ?
C14 C13 C130 120.7(4) . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 C150 120.5(4) . . ?
C14 C15 C150 120.5(4) . . ?
C15 C16 C11 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C11 C110 N111 115.3(4) . . ?
C11 C110 H11A 108.4 . . ?
N111 C110 H11A 108.4 . . ?
C11 C110 H11B 108.4 . . ?
N111 C110 H11B 108.4 . . ?
H11A C110 H11B 107.5 . . ?
C116 N111 C117 110.9(4) . . ?
C116 N111 C112 108.2(4) . . ?
C117 N111 C112 110.8(4) . . ?
C116 N111 C110 109.9(4) . . ?
C117 N111 C110 110.1(4) . . ?
C112 N111 C110 106.8(4) . . ?
N111 C112 C113 112.8(5) . . ?
N111 C112 H11C 109.0 . . ?
C113 C112 H11C 109.0 . . ?
N111 C112 H11D 109.0 . . ?
C113 C112 H11D 109.0 . . ?
H11C C112 H11D 107.8 . . ?
O114 C113 C112 110.1(5) . . ?
O114 C113 H11E 109.6 . . ?
C112 C113 H11E 109.6 . . ?
O114 C113 H11F 109.6 . . ?
C112 C113 H11F 109.6 . . ?
H11E C113 H11F 108.2 . . ?
C113 O114 C115 109.2(4) . . ?
O114 C115 C116 111.5(5) . . ?
O114 C115 H11G 109.3 . . ?
C116 C115 H11G 109.3 . . ?
O114 C115 H11H 109.3 . . ?
C116 C115 H11H 109.3 . . ?
H11G C115 H11H 108.0 . . ?
C115 C116 N111 110.1(5) . . ?
C115 C116 H11I 109.6 . . ?
N111 C116 H11I 109.6 . . ?
C115 C116 H11J 109.6 . . ?
N111 C116 H11J 109.6 . . ?
H11I C116 H11J 108.2 . . ?
N111 C117 H11K 109.5 . . ?
N111 C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
N111 C117 H11M 109.5 . . ?
H11K C117 H11M 109.5 . . ?
H11L C117 H11M 109.5 . . ?
C13 C130 N131 114.9(3) . . ?
C13 C130 H13A 108.5 . . ?
N131 C130 H13A 108.5 . . ?
C13 C130 H13B 108.5 . . ?
N131 C130 H13B 108.5 . . ?
H13A C130 H13B 107.5 . . ?
C137 N131 C136 111.2(3) . . ?
C137 N131 C132 110.6(3) . . ?
C136 N131 C132 108.2(3) . . ?
C137 N131 C130 110.0(3) . . ?
C136 N131 C130 109.7(3) . . ?
C132 N131 C130 107.1(3) . . ?
C133 C132 N131 111.3(4) . . ?
C133 C132 H13C 109.4 . . ?
N131 C132 H13C 109.4 . . ?
C133 C132 H13D 109.4 . . ?
N131 C132 H13D 109.4 . . ?
H13C C132 H13D 108.0 . . ?
O134 C133 C132 111.0(4) . . ?
O134 C133 H13E 109.4 . . ?
C132 C133 H13E 109.4 . . ?
O134 C133 H13F 109.4 . . ?
C132 C133 H13F 109.4 . . ?
H13E C133 H13F 108.0 . . ?
C135 O134 C133 109.4(3) . . ?
O134 C135 C136 111.8(4) . . ?
O134 C135 H13G 109.2 . . ?
C136 C135 H13G 109.2 . . ?
O134 C135 H13H 109.2 . . ?
C136 C135 H13H 109.2 . . ?
H13G C135 H13H 107.9 . . ?
C135 C136 N131 111.0(3) . . ?
C135 C136 H13I 109.4 . . ?
N131 C136 H13I 109.4 . . ?
C135 C136 H13J 109.4 . . ?
N131 C136 H13J 109.4 . . ?
H13I C136 H13J 108.0 . . ?
N131 C137 H13K 109.5 . . ?
N131 C137 H13L 109.5 . . ?
H13K C137 H13L 109.5 . . ?
N131 C137 H13M 109.5 . . ?
H13K C137 H13M 109.5 . . ?
H13L C137 H13M 109.5 . . ?
C15 C150 N151 114.6(3) . . ?
C15 C150 H15A 108.6 . . ?
N151 C150 H15A 108.6 . . ?
C15 C150 H15B 108.6 . . ?
N151 C150 H15B 108.6 . . ?
H15A C150 H15B 107.6 . . ?
C157 N151 C156 110.8(3) . . ?
C157 N151 C152 111.7(3) . . ?
C156 N151 C152 108.0(3) . . ?
C157 N151 C150 109.7(3) . . ?
C156 N151 C150 110.0(3) . . ?
C152 N151 C150 106.6(3) . . ?
N151 C152 C153 110.9(3) . . ?
N151 C152 H15C 109.5 . . ?
C153 C152 H15C 109.5 . . ?
N151 C152 H15D 109.5 . . ?
C153 C152 H15D 109.5 . . ?
H15C C152 H15D 108.0 . . ?
O154 C153 C152 111.5(3) . . ?
O154 C153 H15E 109.3 . . ?
C152 C153 H15E 109.3 . . ?
O154 C153 H15F 109.3 . . ?
C152 C153 H15F 109.3 . . ?
H15E C153 H15F 108.0 . . ?
C153 O154 C155 110.0(3) . . ?
O154 C155 C156 111.2(3) . . ?
O154 C155 H15G 109.4 . . ?
C156 C155 H15G 109.4 . . ?
O154 C155 H15H 109.4 . . ?
C156 C155 H15H 109.4 . . ?
H15G C155 H15H 108.0 . . ?
N151 C156 C155 111.2(3) . . ?
N151 C156 H15I 109.4 . . ?
C155 C156 H15I 109.4 . . ?
N151 C156 H15J 109.4 . . ?
C155 C156 H15J 109.4 . . ?
H15I C156 H15J 108.0 . . ?
N151 C157 H15K 109.5 . . ?
N151 C157 H15L 109.5 . . ?
H15K C157 H15L 109.5 . . ?
N151 C157 H15M 109.5 . . ?
H15K C157 H15M 109.5 . . ?
H15L C157 H15M 109.5 . . ?
C26 C21 C22 120.0(4) . . ?
C26 C21 C210 120.0(3) . . ?
C22 C21 C210 119.9(4) . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 C230 120.2(4) . . ?
C22 C23 C230 120.5(4) . . ?
C23 C24 C25 121.5(4) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 118.7(4) . . ?
C24 C25 C250 120.1(4) . . ?
C26 C25 C250 120.9(4) . . ?
C21 C26 C25 120.6(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C21 C210 N211 114.7(3) . . ?
C21 C210 H21A 108.6 . . ?
N211 C210 H21A 108.6 . . ?
C21 C210 H21B 108.6 . . ?
N211 C210 H21B 108.6 . . ?
H21A C210 H21B 107.6 . . ?
C217 N211 C212 111.0(3) . . ?
C217 N211 C216 111.0(3) . . ?
C212 N211 C216 108.4(3) . . ?
C217 N211 C210 109.8(3) . . ?
C212 N211 C210 106.3(3) . . ?
C216 N211 C210 110.2(3) . . ?
N211 C212 C213 112.3(4) . . ?
N211 C212 H21C 109.1 . . ?
C213 C212 H21C 109.1 . . ?
N211 C212 H21D 109.1 . . ?
C213 C212 H21D 109.1 . . ?
H21C C212 H21D 107.9 . . ?
O214 C213 C212 110.4(4) . . ?
O214 C213 H21E 109.6 . . ?
C212 C213 H21E 109.6 . . ?
O214 C213 H21F 109.6 . . ?
C212 C213 H21F 109.6 . . ?
H21E C213 H21F 108.1 . . ?
C215 O214 C213 109.7(4) . . ?
O214 C215 C216 110.9(5) . . ?
O214 C215 H21G 109.5 . . ?
C216 C215 H21G 109.5 . . ?
O214 C215 H21H 109.5 . . ?
C216 C215 H21H 109.5 . . ?
H21G C215 H21H 108.0 . . ?
C215 C216 N211 111.6(3) . . ?
C215 C216 H21I 109.3 . . ?
N211 C216 H21I 109.3 . . ?
C215 C216 H21J 109.3 . . ?
N211 C216 H21J 109.3 . . ?
H21I C216 H21J 108.0 . . ?
N211 C217 H21K 109.5 . . ?
N211 C217 H21L 109.5 . . ?
H21K C217 H21L 109.5 . . ?
N211 C217 H21M 109.5 . . ?
H21K C217 H21M 109.5 . . ?
H21L C217 H21M 109.5 . . ?
N231 C230 C23 115.8(3) . . ?
N231 C230 H23A 108.3 . . ?
C23 C230 H23A 108.3 . . ?
N231 C230 H23B 108.3 . . ?
C23 C230 H23B 108.3 . . ?
H23A C230 H23B 107.4 . . ?
C230 N231 C237 110.7(4) . . ?
C230 N231 C236 110.1(3) . . ?
C237 N231 C236 110.7(4) . . ?
C230 N231 C232 107.1(3) . . ?
C237 N231 C232 109.7(4) . . ?
C236 N231 C232 108.4(3) . . ?
C233 C232 N231 112.3(4) . . ?
C233 C232 H23C 109.1 . . ?
N231 C232 H23C 109.1 . . ?
C233 C232 H23D 109.1 . . ?
N231 C232 H23D 109.1 . . ?
H23C C232 H23D 107.9 . . ?
O234 C233 C232 109.9(4) . . ?
O234 C233 H23E 109.7 . . ?
C232 C233 H23E 109.7 . . ?
O234 C233 H23F 109.7 . . ?
C232 C233 H23F 109.7 . . ?
H23E C233 H23F 108.2 . . ?
C235 O234 C233 109.2(4) . . ?
O234 C235 C236 110.9(4) . . ?
O234 C235 H23G 109.5 . . ?
C236 C235 H23G 109.5 . . ?
O234 C235 H23H 109.5 . . ?
C236 C235 H23H 109.5 . . ?
H23G C235 H23H 108.0 . . ?
N231 C236 C235 111.5(4) . . ?
N231 C236 H23I 109.3 . . ?
C235 C236 H23I 109.3 . . ?
N231 C236 H23J 109.3 . . ?
C235 C236 H23J 109.3 . . ?
H23I C236 H23J 108.0 . . ?
N231 C237 H23K 109.5 . . ?
N231 C237 H23L 109.5 . . ?
H23K C237 H23L 109.5 . . ?
N231 C237 H23M 109.5 . . ?
H23K C237 H23M 109.5 . . ?
H23L C237 H23M 109.5 . . ?
C25 C250 N251 114.4(3) . . ?
C25 C250 H25A 108.7 . . ?
N251 C250 H25A 108.7 . . ?
C25 C250 H25B 108.7 . . ?
N251 C250 H25B 108.7 . . ?
H25A C250 H25B 107.6 . . ?
C257 N251 C256 110.7(3) . . ?
C257 N251 C252 110.7(3) . . ?
C256 N251 C252 108.0(3) . . ?
C257 N251 C250 110.1(3) . . ?
C256 N251 C250 107.2(3) . . ?
C252 N251 C250 110.1(3) . . ?
N251 C252 C253 111.4(3) . . ?
N251 C252 H25C 109.4 . . ?
C253 C252 H25C 109.4 . . ?
N251 C252 H25D 109.4 . . ?
C253 C252 H25D 109.4 . . ?
H25C C252 H25D 108.0 . . ?
O254 C253 C252 111.1(4) . . ?
O254 C253 H25E 109.4 . . ?
C252 C253 H25E 109.4 . . ?
O254 C253 H25F 109.4 . . ?
C252 C253 H25F 109.4 . . ?
H25E C253 H25F 108.0 . . ?
C253 O254 C255 110.3(3) . . ?
O254 C255 C256 111.0(4) . . ?
O254 C255 H25G 109.4 . . ?
C256 C255 H25G 109.4 . . ?
O254 C255 H25H 109.4 . . ?
C256 C255 H25H 109.4 . . ?
H25G C255 H25H 108.0 . . ?
N251 C256 C255 112.2(4) . . ?
N251 C256 H25I 109.2 . . ?
C255 C256 H25I 109.2 . . ?
N251 C256 H25J 109.2 . . ?
C255 C256 H25J 109.2 . . ?
H25I C256 H25J 107.9 . . ?
N251 C257 H25K 109.5 . . ?
N251 C257 H25L 109.5 . . ?
H25K C257 H25L 109.5 . . ?
N251 C257 H25M 109.5 . . ?
H25K C257 H25M 109.5 . . ?
H25L C257 H25M 109.5 . . ?
H01A O01W H01B 108.4 . . ?
H02A O02W H02B 108.4 . . ?
H03A O03W H03B 108.4 . . ?
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
Br6 Br6 1.856(3) 2_656 ?
C11 C12 1.393(6) . ?
C11 C16 1.399(6) . ?
C11 C110 1.501(6) . ?
C12 C13 1.388(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(6) . ?
C13 C130 1.509(6) . ?
C14 C15 1.394(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(6) . ?
C15 C150 1.494(5) . ?
C16 H16 0.9500 . ?
C110 N111 1.513(7) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
N111 C116 1.509(7) . ?
N111 C117 1.510(6) . ?
N111 C112 1.512(6) . ?
C112 C113 1.513(9) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C113 O114 1.389(9) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
O114 C115 1.418(7) . ?
C115 C116 1.502(8) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C130 N131 1.525(5) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
N131 C137 1.500(5) . ?
N131 C136 1.513(5) . ?
N131 C132 1.523(5) . ?
C132 C133 1.514(6) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 O134 1.433(5) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
O134 C135 1.423(5) . ?
C135 C136 1.504(6) . ?
C135 H13G 0.9900 . ?
C135 H13H 0.9900 . ?
C136 H13I 0.9900 . ?
C136 H13J 0.9900 . ?
C137 H13K 0.9800 . ?
C137 H13L 0.9800 . ?
C137 H13M 0.9800 . ?
C150 N151 1.523(5) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
N151 C157 1.487(5) . ?
N151 C156 1.516(5) . ?
N151 C152 1.518(5) . ?
C152 C153 1.524(6) . ?
C152 H15C 0.9900 . ?
C152 H15D 0.9900 . ?
C153 O154 1.422(5) . ?
C153 H15E 0.9900 . ?
C153 H15F 0.9900 . ?
O154 C155 1.425(5) . ?
C155 C156 1.521(6) . ?
C155 H15G 0.9900 . ?
C155 H15H 0.9900 . ?
C156 H15I 0.9900 . ?
C156 H15J 0.9900 . ?
C157 H15K 0.9800 . ?
C157 H15L 0.9800 . ?
C157 H15M 0.9800 . ?
C21 C26 1.383(6) . ?
C21 C22 1.397(6) . ?
C21 C210 1.515(5) . ?
C22 C23 1.397(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(6) . ?
C23 C230 1.511(6) . ?
C24 C25 1.390(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(6) . ?
C25 C250 1.524(6) . ?
C26 H26 0.9500 . ?
C210 N211 1.522(5) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
N211 C217 1.500(5) . ?
N211 C212 1.505(5) . ?
N211 C216 1.512(5) . ?
C212 C213 1.508(7) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C213 O214 1.432(6) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
O214 C215 1.415(7) . ?
C215 C216 1.511(7) . ?
C215 H21G 0.9900 . ?
C215 H21H 0.9900 . ?
C216 H21I 0.9900 . ?
C216 H21J 0.9900 . ?
C217 H21K 0.9800 . ?
C217 H21L 0.9800 . ?
C217 H21M 0.9800 . ?
C230 N231 1.501(6) . ?
C230 H23A 0.9900 . ?
C230 H23B 0.9900 . ?
N231 C237 1.502(6) . ?
N231 C236 1.507(5) . ?
N231 C232 1.527(5) . ?
C232 C233 1.507(7) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 O234 1.438(6) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
O234 C235 1.418(6) . ?
C235 C236 1.511(7) . ?
C235 H23G 0.9900 . ?
C235 H23H 0.9900 . ?
C236 H23I 0.9900 . ?
C236 H23J 0.9900 . ?
C237 H23K 0.9800 . ?
C237 H23L 0.9800 . ?
C237 H23M 0.9800 . ?
C250 N251 1.524(5) . ?
C250 H25A 0.9900 . ?
C250 H25B 0.9900 . ?
N251 C257 1.513(5) . ?
N251 C256 1.515(5) . ?
N251 C252 1.515(5) . ?
C252 C253 1.519(6) . ?
C252 H25C 0.9900 . ?
C252 H25D 0.9900 . ?
C253 O254 1.420(6) . ?
C253 H25E 0.9900 . ?
C253 H25F 0.9900 . ?
O254 C255 1.427(6) . ?
C255 C256 1.519(7) . ?
C255 H25G 0.9900 . ?
C255 H25H 0.9900 . ?
C256 H25I 0.9900 . ?
C256 H25J 0.9900 . ?
C257 H25K 0.9800 . ?
C257 H25L 0.9800 . ?
C257 H25M 0.9800 . ?
O01W H01A 0.8501 . ?
O01W H01B 0.8499 . ?
O02W H02A 0.8500 . ?
O02W H02B 0.8500 . ?
O03W H03A 0.8498 . ?
O03W H03B 0.8499 . ?
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
O01W H01A Br3 0.85 2.45 3.281(4) 166.7 .
O01W H01B Br3 0.85 2.47 3.317(4) 172.1 5_666
O02W H02A Br4 0.85 2.47 3.312(4) 174.1 .
O02W H02B Br4 0.85 2.47 3.318(4) 177.9 7_556
O03W H03A Br2 0.85 2.64 3.475(4) 166.8 .
O03W H03B Br1 0.85 2.69 3.450(4) 149.6 1_545
C110 H11A Br3 0.99 3.06 3.988(4) 157.0 5_666
C110 H11B Br6 0.99 2.84 3.707(5) 147.1 .
C110 H11B O13W 0.99 2.40 3.321(15) 153.7 .
C112 H11C Br3 0.99 2.87 3.839(6) 165.6 5_666
C112 H11D Br6 0.99 2.54 3.447(7) 151.9 .
C112 H11D Br6 0.99 3.09 3.923(7) 142.2 2_656
C113 H11E Br7 0.99 3.02 3.975(7) 161.5 .
C113 H11E O08W 0.99 2.60 3.503(13) 151.7 .
C115 H11G Br2 0.99 2.86 3.658(6) 138.6 1_565
C115 H11H Br7 0.99 3.11 4.044(6) 158.0 .
C116 H11I O01W 0.99 2.54 3.476(7) 158.1 .
C116 H11J Br1 0.99 2.93 3.898(5) 165.4 .
C117 H11K O13W 0.98 2.63 3.486(15) 145.7 .
C117 H11L Br7 0.98 2.72 3.673(6) 163.6 .
C130 H13A Br4 0.99 2.79 3.754(4) 166.2 7_556
C130 H13B Br3 0.99 2.79 3.765(4) 166.7 .
C132 H13C Br3 0.99 3.11 4.026(4) 154.9 .
C132 H13D O234 0.99 2.54 3.250(6) 128.6 7_556
C133 H13E Br5 0.99 3.08 4.037(4) 161.8 6_565
C133 H13F Br1 0.99 3.06 4.019(5) 163.6 7_566
C135 H13H O03W 0.99 2.54 3.335(6) 137.0 1_565
C136 H13I Br1 0.99 2.77 3.705(4) 157.6 .
C137 H13L Br1 0.98 3.11 3.919(5) 140.4 .
C137 H13M Br1 0.98 2.89 3.834(4) 161.3 7_566
C150 H15A Br5 0.99 2.70 3.662(4) 165.2 .
C150 H15B Br4 0.99 2.74 3.710(4) 165.4 .
C152 H15C Br5 0.99 3.13 4.010(4) 148.4 .
C153 H15E O254 0.99 2.57 3.201(5) 121.4 7_556
C153 H15F Br7 0.99 2.63 3.569(5) 158.0 4_546
C155 H15G Br5 0.99 3.04 3.788(4) 133.2 4_556
C155 H15G O05W 0.99 2.65 3.435(10) 136.7 1_565
C155 H15G O11W 0.99 2.55 3.470(9) 153.7 .
C156 H15I Br1 0.99 2.85 3.773(4) 155.7 .
C157 H15M Br1 0.98 3.07 3.889(4) 142.0 .
C210 H21A Br6 0.99 2.72 3.704(4) 175.8 .
C210 H21B Br3 0.99 2.77 3.751(4) 169.2 5_666
C212 H21C Br6 0.99 2.43 3.424(5) 177.8 2_656
C213 H21E O134 0.99 2.65 3.260(6) 120.1 5_666
C213 H21F Br5 0.99 2.91 3.900(5) 175.2 2_656
C215 H21G O10W 0.99 2.33 2.994(9) 124.0 .
C216 H21J Br2 0.99 3.07 3.975(5) 153.4 .
C216 H21J O09W 0.99 2.48 3.163(14) 126.1 .
C217 H21K Br2 0.98 2.98 3.846(5) 147.8 .
C230 H23A Br5 0.99 2.92 3.860(4) 158.6 .
C230 H23B Br4 0.99 3.14 4.075(4) 158.1 .
C232 H23C O154 0.99 2.66 3.307(6) 123.5 4_546
C232 H23D Br4 0.99 2.98 3.941(6) 164.3 .
C233 H23E O154 0.99 2.64 3.233(6) 119.0 4_546
C233 H23F Br5 0.99 3.12 3.787(5) 125.6 4_546
C235 H23G Br1 0.99 2.92 3.706(5) 137.3 1_545
C236 H23I Br2 0.99 2.93 3.898(4) 166.0 .
C236 H23J O02W 0.99 2.60 3.535(6) 157.6 7_556
C237 H23K Br7 0.98 3.12 4.033(6) 154.9 1_545
C237 H23L O09W 0.98 2.23 2.811(17) 116.6 .
C237 H23M O214 0.98 2.43 3.135(6) 128.6 2_656
C250 H25A Br3 0.99 2.89 3.845(5) 161.6 .
C250 H25B Br4 0.99 2.91 3.863(4) 163.1 7_556
C252 H25D Br2 0.99 2.75 3.679(4) 157.4 .
C253 H25F O03W 0.99 2.49 3.299(6) 138.4 .
C255 H25H Br2 0.99 3.05 4.005(5) 163.2 5_656
C256 H25I O114 0.99 2.56 3.268(6) 128.0 5_666
C256 H25J Br4 0.99 3.05 3.987(4) 159.3 7_556
C257 H25K Br2 0.98 3.12 3.913(5) 139.2 .
C257 H25L Br2 0.98 2.95 3.890(4) 162.0 5_656
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
C16 C11 C12 C13 -0.2(6) . . . . ?
C110 C11 C12 C13 174.7(4) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C11 C12 C13 C130 -177.0(4) . . . . ?
C12 C13 C14 C15 2.5(6) . . . . ?
C130 C13 C14 C15 178.7(4) . . . . ?
C13 C14 C15 C16 -3.2(6) . . . . ?
C13 C14 C15 C150 -179.7(4) . . . . ?
C14 C15 C16 C11 2.2(6) . . . . ?
C150 C15 C16 C11 178.7(4) . . . . ?
C12 C11 C16 C15 -0.5(6) . . . . ?
C110 C11 C16 C15 -175.5(4) . . . . ?
C12 C11 C110 N111 96.0(5) . . . . ?
C16 C11 C110 N111 -89.1(5) . . . . ?
C11 C110 N111 C116 -59.8(5) . . . . ?
C11 C110 N111 C117 62.6(5) . . . . ?
C11 C110 N111 C112 -177.0(4) . . . . ?
C116 N111 C112 C113 50.1(6) . . . . ?
C117 N111 C112 C113 -71.7(6) . . . . ?
C110 N111 C112 C113 168.4(5) . . . . ?
N111 C112 C113 O114 -57.1(7) . . . . ?
C112 C113 O114 C115 62.7(6) . . . . ?
C113 O114 C115 C116 -65.6(6) . . . . ?
O114 C115 C116 N111 59.5(6) . . . . ?
C117 N111 C116 C115 71.3(5) . . . . ?
C112 N111 C116 C115 -50.4(5) . . . . ?
C110 N111 C116 C115 -166.7(4) . . . . ?
C12 C13 C130 N131 -97.1(4) . . . . ?
C14 C13 C130 N131 86.8(5) . . . . ?
C13 C130 N131 C137 -60.8(4) . . . . ?
C13 C130 N131 C136 61.9(4) . . . . ?
C13 C130 N131 C132 179.0(3) . . . . ?
C137 N131 C132 C133 69.7(4) . . . . ?
C136 N131 C132 C133 -52.3(4) . . . . ?
C130 N131 C132 C133 -170.4(3) . . . . ?
N131 C132 C133 O134 57.7(4) . . . . ?
C132 C133 O134 C135 -61.1(4) . . . . ?
C133 O134 C135 C136 62.0(4) . . . . ?
O134 C135 C136 N131 -58.9(4) . . . . ?
C137 N131 C136 C135 -69.2(4) . . . . ?
C132 N131 C136 C135 52.4(4) . . . . ?
C130 N131 C136 C135 169.0(3) . . . . ?
C16 C15 C150 N151 94.0(4) . . . . ?
C14 C15 C150 N151 -89.5(5) . . . . ?
C15 C150 N151 C157 62.2(4) . . . . ?
C15 C150 N151 C156 -59.9(4) . . . . ?
C15 C150 N151 C152 -176.8(3) . . . . ?
C157 N151 C152 C153 -69.3(4) . . . . ?
C156 N151 C152 C153 52.7(4) . . . . ?
C150 N151 C152 C153 170.9(3) . . . . ?
N151 C152 C153 O154 -58.0(5) . . . . ?
C152 C153 O154 C155 61.1(4) . . . . ?
C153 O154 C155 C156 -61.1(4) . . . . ?
C157 N151 C156 C155 69.6(4) . . . . ?
C152 N151 C156 C155 -53.0(4) . . . . ?
C150 N151 C156 C155 -169.0(3) . . . . ?
O154 C155 C156 N151 58.3(4) . . . . ?
C26 C21 C22 C23 2.7(6) . . . . ?
C210 C21 C22 C23 178.2(4) . . . . ?
C21 C22 C23 C24 -1.0(6) . . . . ?
C21 C22 C23 C230 -178.1(4) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C230 C23 C24 C25 177.1(4) . . . . ?
C23 C24 C25 C26 -0.6(6) . . . . ?
C23 C24 C25 C250 -175.4(4) . . . . ?
C22 C21 C26 C25 -3.4(6) . . . . ?
C210 C21 C26 C25 -178.8(4) . . . . ?
C24 C25 C26 C21 2.3(6) . . . . ?
C250 C25 C26 C21 177.1(4) . . . . ?
C26 C21 C210 N211 -90.6(4) . . . . ?
C22 C21 C210 N211 94.0(4) . . . . ?
C21 C210 N211 C217 59.5(4) . . . . ?
C21 C210 N211 C212 179.7(3) . . . . ?
C21 C210 N211 C216 -63.1(4) . . . . ?
C217 N211 C212 C213 -71.2(5) . . . . ?
C216 N211 C212 C213 51.0(5) . . . . ?
C210 N211 C212 C213 169.4(4) . . . . ?
N211 C212 C213 O214 -57.4(6) . . . . ?
C212 C213 O214 C215 62.1(6) . . . . ?
C213 O214 C215 C216 -62.8(5) . . . . ?
O214 C215 C216 N211 58.1(5) . . . . ?
C217 N211 C216 C215 71.4(5) . . . . ?
C212 N211 C216 C215 -50.8(5) . . . . ?
C210 N211 C216 C215 -166.7(4) . . . . ?
C24 C23 C230 N231 95.4(5) . . . . ?
C22 C23 C230 N231 -87.5(5) . . . . ?
C23 C230 N231 C237 63.2(5) . . . . ?
C23 C230 N231 C236 -59.5(5) . . . . ?
C23 C230 N231 C232 -177.2(4) . . . . ?
C230 N231 C232 C233 169.1(4) . . . . ?
C237 N231 C232 C233 -70.7(5) . . . . ?
C236 N231 C232 C233 50.3(5) . . . . ?
N231 C232 C233 O234 -57.3(6) . . . . ?
C232 C233 O234 C235 63.2(6) . . . . ?
C233 O234 C235 C236 -64.2(6) . . . . ?
C230 N231 C236 C235 -167.0(4) . . . . ?
C237 N231 C236 C235 70.3(5) . . . . ?
C232 N231 C236 C235 -50.2(5) . . . . ?
O234 C235 C236 N231 58.8(5) . . . . ?
C24 C25 C250 N251 -98.1(4) . . . . ?
C26 C25 C250 N251 87.2(5) . . . . ?
C25 C250 N251 C257 -61.3(4) . . . . ?
C25 C250 N251 C256 178.2(3) . . . . ?
C25 C250 N251 C252 61.0(4) . . . . ?
C257 N251 C252 C253 -69.2(4) . . . . ?
C256 N251 C252 C253 52.1(4) . . . . ?
C250 N251 C252 C253 168.8(3) . . . . ?
N251 C252 C253 O254 -58.6(5) . . . . ?
C252 C253 O254 C255 61.7(4) . . . . ?
C253 O254 C255 C256 -60.5(5) . . . . ?
C257 N251 C256 C255 69.8(4) . . . . ?
C252 N251 C256 C255 -51.5(4) . . . . ?
C250 N251 C256 C255 -170.1(3) . . . . ?
O254 C255 C256 N251 56.6(5) . . . . ?
