#------------------------------------------------------------------------------
#$Date: 2020-08-12 04:22:29 +0300 (Wed, 12 Aug 2020) $
#$Revision: 255244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/10/7241033.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_7241033
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         'C27 H54 N3, 3(Br), 5(H2 O)'
_chemical_formula_sum            'C27 H64 Br3 N3 O5'
_chemical_formula_weight         750.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 105.02
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7042(1)
_cell_length_b                   25.8169(1)
_cell_length_c                   18.0462(1)
_cell_measurement_reflns_used    76467
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.246
_cell_measurement_theta_min      3.047
_cell_volume                     7516.55(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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      -0.0549505
_diffrn_orient_matrix_UB_12      0.0039279
_diffrn_orient_matrix_UB_13      -0.0827731
_diffrn_orient_matrix_UB_21      -0.0241751
_diffrn_orient_matrix_UB_22      -0.0573977
_diffrn_orient_matrix_UB_23      0.0028169
_diffrn_orient_matrix_UB_31      -0.0742726
_diffrn_orient_matrix_UB_32      0.0157845
_diffrn_orient_matrix_UB_33      0.0308891
_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  0.0471
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            159274
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.308
_diffrn_reflns_theta_max         67.308
_diffrn_reflns_theta_min         3.214
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.248
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.189
_refine_diff_density_max         4.602
_refine_diff_density_min         -3.948
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.659
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         13442
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.669
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.1152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2551
_refine_ls_wR_factor_ref         0.2613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11726
_reflns_number_total             13442
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00747a2.cif
_cod_data_source_block           3TEA_190718
_cod_original_cell_volume        7516.45(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7241033
_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   0.350
_shelx_estimated_absorpt_t_max   0.501
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.59860(5) 0.18135(4) 0.58965(5) 0.0411(2) Uani 1 1 d . . . . .
Br2 Br 0.05306(6) 0.18178(4) 0.45664(5) 0.0415(2) Uani 1 1 d . . . . .
Br3 Br 0.42008(6) 0.32795(4) 0.38977(6) 0.0545(3) Uani 1 1 d . . . . .
Br4 Br 0.26742(8) 0.19648(5) 0.75712(7) 0.0588(3) Uani 1 1 d . . . . .
Br5 Br 0.24079(11) 0.50619(5) 0.25905(9) 0.0574(4) Uani 0.724(2) 1 d . . P A 1
Br6 Br 0.27622(12) -0.01248(7) -0.20008(17) 0.0896(7) Uani 0.696(2) 1 d . . P B
1
Br5' Br 0.1051(3) 0.49187(13) 0.1273(3) 0.0574(4) Uani 0.276(2) 1 d . . P A 2
Br6' Br 0.2213(3) -0.02149(17) -0.3049(4) 0.0896(7) Uani 0.304(2) 1 d . . P B 2
C11 C 0.3247(4) 0.2352(3) 0.1773(4) 0.0190(13) Uani 1 1 d . U . . .
C12 C 0.2611(4) 0.2103(3) 0.1234(4) 0.0197(13) Uani 1 1 d . . . . .
H12 H 0.2196 0.2303 0.0893 0.024 Uiso 1 1 calc R U . . .
C13 C 0.2581(4) 0.1563(3) 0.1195(4) 0.0207(13) Uani 1 1 d . . . . .
C14 C 0.3177(4) 0.1274(3) 0.1706(4) 0.0222(14) Uani 1 1 d . . . . .
H14 H 0.3157 0.0907 0.1677 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3804(4) 0.1513(3) 0.2259(4) 0.0213(14) Uani 1 1 d . . . . .
C16 C 0.3826(4) 0.2052(3) 0.2289(4) 0.0206(14) Uani 1 1 d . . . . .
H16 H 0.4246 0.2219 0.2671 0.025 Uiso 1 1 calc R U . . .
N110 N 0.3686(3) 0.3216(2) 0.1292(3) 0.0226(12) Uani 1 1 d . . . . .
C110 C 0.3269(4) 0.2934(3) 0.1836(4) 0.0214(14) Uani 1 1 d . . . . .
H11A H 0.3562 0.3029 0.2369 0.026 Uiso 1 1 calc R U . . .
H11B H 0.2692 0.3062 0.1741 0.026 Uiso 1 1 calc R U . . .
C111 C 0.3162(5) 0.3136(3) 0.0466(4) 0.0265(15) Uani 1 1 d . . . . .
H11C H 0.3236 0.2775 0.0314 0.032 Uiso 1 1 calc R U . . .
H11D H 0.2571 0.3181 0.0458 0.032 Uiso 1 1 calc R U . . .
C112 C 0.3354(5) 0.3492(3) -0.0127(5) 0.0383(19) Uani 1 1 d . . . . .
H11I H 0.2988 0.3410 -0.0632 0.057 Uiso 1 1 calc R U . . .
H11J H 0.3266 0.3852 0.0005 0.057 Uiso 1 1 calc R U . . .
H11K H 0.3932 0.3445 -0.0139 0.057 Uiso 1 1 calc R U . . .
C113 C 0.3747(5) 0.3783(3) 0.1508(5) 0.0363(18) Uani 1 1 d . . . . .
H11E H 0.4073 0.3815 0.2049 0.044 Uiso 1 1 calc R U . . .
H11F H 0.4058 0.3965 0.1186 0.044 Uiso 1 1 calc R U . . .
C114 C 0.2929(6) 0.4054(3) 0.1420(6) 0.045(2) Uani 1 1 d . . . . .
H11L H 0.3027 0.4418 0.1571 0.067 Uiso 1 1 calc R U . . .
H11M H 0.2606 0.4035 0.0883 0.067 Uiso 1 1 calc R U . . .
H11N H 0.2622 0.3885 0.1747 0.067 Uiso 1 1 calc R U . . .
C115 C 0.4541(4) 0.2996(3) 0.1333(5) 0.0321(17) Uani 1 1 d . . . . .
H11G H 0.4489 0.2617 0.1245 0.039 Uiso 1 1 calc R U . . .
H11H H 0.4744 0.3148 0.0911 0.039 Uiso 1 1 calc R U . . .
C116 C 0.5183(5) 0.3092(4) 0.2083(5) 0.048(2) Uani 1 1 d . . . . .
H11O H 0.5712 0.2938 0.2060 0.073 Uiso 1 1 calc R U . . .
H11P H 0.5253 0.3466 0.2170 0.073 Uiso 1 1 calc R U . . .
H11Q H 0.4998 0.2934 0.2504 0.073 Uiso 1 1 calc R U . . .
N130 N 0.2017(4) 0.1181(2) -0.0152(3) 0.0233(12) Uani 1 1 d . . . . .
C130 C 0.1866(4) 0.1302(3) 0.0630(4) 0.0245(15) Uani 1 1 d . U . . .
H13A H 0.1372 0.1528 0.0551 0.029 Uiso 1 1 calc R U . . .
H13B H 0.1737 0.0975 0.0860 0.029 Uiso 1 1 calc R U . . .
C131 C 0.2725(5) 0.0797(3) -0.0079(4) 0.0312(17) Uani 1 1 d . . . . .
H13C H 0.2839 0.0761 -0.0588 0.037 Uiso 1 1 calc R U . . .
H13D H 0.3227 0.0946 0.0275 0.037 Uiso 1 1 calc R U . . .
C132 C 0.2587(7) 0.0267(3) 0.0205(5) 0.049(2) Uani 1 1 d . . . . .
H13I H 0.3077 0.0052 0.0231 0.074 Uiso 1 1 calc R U . . .
H13J H 0.2492 0.0294 0.0717 0.074 Uiso 1 1 calc R U . . .
H13K H 0.2103 0.0109 -0.0148 0.074 Uiso 1 1 calc R U . . .
C133 C 0.1203(5) 0.0959(3) -0.0636(4) 0.0310(16) Uani 1 1 d . U . . .
H13E H 0.1058 0.0651 -0.0372 0.037 Uiso 1 1 calc R U . . .
H13F H 0.0760 0.1219 -0.0669 0.037 Uiso 1 1 calc R U . . .
C134 C 0.1222(6) 0.0806(3) -0.1438(4) 0.040(2) Uani 1 1 d . . . . .
H13L H 0.0680 0.0668 -0.1712 0.060 Uiso 1 1 calc R U . . .
H13M H 0.1350 0.1111 -0.1710 0.060 Uiso 1 1 calc R U . . .
H13N H 0.1648 0.0541 -0.1413 0.060 Uiso 1 1 calc R U . . .
C135 C 0.2265(4) 0.1663(3) -0.0519(4) 0.0231(14) Uani 1 1 d . . . . .
H13G H 0.2760 0.1815 -0.0160 0.028 Uiso 1 1 calc R U . . .
H13H H 0.2428 0.1558 -0.0988 0.028 Uiso 1 1 calc R U . . .
C136 C 0.1608(5) 0.2080(3) -0.0736(4) 0.0304(16) Uani 1 1 d . U . . .
H13O H 0.1826 0.2373 -0.0968 0.046 Uiso 1 1 calc R U . . .
H13P H 0.1119 0.1939 -0.1106 0.046 Uiso 1 1 calc R U . . .
H13Q H 0.1452 0.2196 -0.0276 0.046 Uiso 1 1 calc R U . . .
N150 N 0.5234(4) 0.1084(2) 0.2699(4) 0.0298(14) Uani 1 1 d . . . . .
C150 C 0.4397(4) 0.1189(3) 0.2854(4) 0.0262(15) Uani 1 1 d . . . . .
H15A H 0.4128 0.0852 0.2897 0.031 Uiso 1 1 calc R U . . .
H15B H 0.4491 0.1365 0.3356 0.031 Uiso 1 1 calc R U . . .
C151 C 0.5672(5) 0.1602(3) 0.2681(6) 0.0390(19) Uani 1 1 d . . . . .
H15C H 0.5645 0.1803 0.3141 0.047 Uiso 1 1 calc R U . . .
H15D H 0.5362 0.1799 0.2226 0.047 Uiso 1 1 calc R U . . .
C152 C 0.6585(5) 0.1566(4) 0.2657(7) 0.058(3) Uani 1 1 d . . . . .
H15I H 0.6811 0.1915 0.2647 0.086 Uiso 1 1 calc R U . . .
H15J H 0.6905 0.1381 0.3113 0.086 Uiso 1 1 calc R U . . .
H15K H 0.6621 0.1377 0.2195 0.086 Uiso 1 1 calc R U . . .
C153 C 0.5724(6) 0.0734(4) 0.3330(5) 0.043(2) Uani 1 1 d . . . . .
H15E H 0.6231 0.0619 0.3189 0.052 Uiso 1 1 calc R U . . .
H15F H 0.5389 0.0422 0.3356 0.052 Uiso 1 1 calc R U . . .
C154 C 0.5979(7) 0.0981(4) 0.4125(6) 0.060(3) Uani 1 1 d . . . . .
H15L H 0.6291 0.0730 0.4495 0.090 Uiso 1 1 calc R U . . .
H15M H 0.6326 0.1285 0.4111 0.090 Uiso 1 1 calc R U . . .
H15N H 0.5482 0.1088 0.4278 0.090 Uiso 1 1 calc R U . . .
C155 C 0.5137(5) 0.0820(3) 0.1927(5) 0.0349(18) Uani 1 1 d . . . . .
H15G H 0.4782 0.1040 0.1524 0.042 Uiso 1 1 calc R U . . .
H15H H 0.5689 0.0799 0.1821 0.042 Uiso 1 1 calc R U . . .
C156 C 0.4767(6) 0.0281(3) 0.1862(5) 0.042(2) Uani 1 1 d . . . . .
H15O H 0.4729 0.0143 0.1349 0.063 Uiso 1 1 calc R U . . .
H15P H 0.5122 0.0055 0.2248 0.063 Uiso 1 1 calc R U . . .
H15Q H 0.4213 0.0297 0.1949 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1888(4) 0.2292(3) 0.3166(4) 0.0210(14) Uani 1 1 d . . . . .
C22 C 0.2516(4) 0.2048(3) 0.3717(4) 0.0228(14) Uani 1 1 d . U . . .
H22 H 0.2930 0.2252 0.4050 0.027 Uiso 1 1 calc R U . . .
C23 C 0.2547(4) 0.1512(3) 0.3789(4) 0.0223(14) Uani 1 1 d . U . . .
C24 C 0.1945(4) 0.1215(3) 0.3283(4) 0.0251(15) Uani 1 1 d . . . . .
H24 H 0.1965 0.0848 0.3324 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1318(4) 0.1446(3) 0.2724(4) 0.0227(14) Uani 1 1 d . . . . .
C26 C 0.1306(4) 0.1983(3) 0.2662(4) 0.0220(14) Uani 1 1 d . . . . .
H26 H 0.0892 0.2143 0.2268 0.026 Uiso 1 1 calc R U . . .
N210 N 0.1422(4) 0.3179(2) 0.3544(3) 0.0249(13) Uani 1 1 d D . . . .
C210 C 0.1888(4) 0.2871(3) 0.3072(4) 0.0259(15) Uani 1 1 d . . . . .
H21A H 0.1646 0.2953 0.2523 0.031 Uiso 1 1 calc R U . . .
H21B H 0.2471 0.2991 0.3206 0.031 Uiso 1 1 calc R U . . .
C211 C 0.1794(5) 0.3097(3) 0.4403(5) 0.040(2) Uani 1 1 d D . . . .
H21C H 0.1400 0.3248 0.4668 0.048 Uiso 0.625(14) 1 calc R U P C 1
H21D H 0.1798 0.2718 0.4494 0.048 Uiso 0.625(14) 1 calc R U P C 1
H21R H 0.1561 0.2769 0.4543 0.048 Uiso 0.375(14) 1 calc R U P C 2
H21S H 0.2396 0.3040 0.4480 0.048 Uiso 0.375(14) 1 calc R U P C 2
C212 C 0.2579(8) 0.3280(6) 0.4777(7) 0.041(3) Uani 0.625(14) 1 d D . P C 1
H21I H 0.2704 0.3189 0.5322 0.061 Uiso 0.625(14) 1 calc R U P C 1
H21J H 0.2993 0.3124 0.4548 0.061 Uiso 0.625(14) 1 calc R U P C 1
H21K H 0.2592 0.3658 0.4724 0.061 Uiso 0.625(14) 1 calc R U P C 1
C22' C 0.1699(14) 0.3475(8) 0.4937(10) 0.041(3) Uani 0.375(14) 1 d D . P C 2
H22A H 0.1975 0.3358 0.5457 0.061 Uiso 0.375(14) 1 calc R U P C 2
H22B H 0.1949 0.3801 0.4831 0.061 Uiso 0.375(14) 1 calc R U P C 2
H22C H 0.1108 0.3529 0.4894 0.061 Uiso 0.375(14) 1 calc R U P C 2
C213 C 0.1472(6) 0.3743(3) 0.3335(6) 0.052(3) Uani 1 1 d D . . . .
H21E H 0.2067 0.3830 0.3432 0.063 Uiso 0.696(2) 1 calc R U P B 1
H21F H 0.1230 0.3772 0.2775 0.063 Uiso 0.696(2) 1 calc R U P B 1
H21T H 0.1204 0.3766 0.2778 0.063 Uiso 0.304(2) 1 calc R U P B 2
H21U H 0.1103 0.3930 0.3594 0.063 Uiso 0.304(2) 1 calc R U P B 2
C214 C 0.1115(9) 0.4120(5) 0.3675(9) 0.051(3) Uani 0.696(2) 1 d D . P B 1
H21L H 0.1210 0.4459 0.3469 0.076 Uiso 0.696(2) 1 calc R U P B 1
H21M H 0.0517 0.4057 0.3569 0.076 Uiso 0.696(2) 1 calc R U P B 1
H21N H 0.1361 0.4115 0.4230 0.076 Uiso 0.696(2) 1 calc R U P B 1
C24' C 0.2168(15) 0.4033(9) 0.345(2) 0.051(3) Uani 0.304(2) 1 d D . P B 2
H24A H 0.2022 0.4385 0.3263 0.076 Uiso 0.304(2) 1 calc R U P B 2
H24B H 0.2442 0.4045 0.4003 0.076 Uiso 0.304(2) 1 calc R U P B 2
H24C H 0.2544 0.3879 0.3178 0.076 Uiso 0.304(2) 1 calc R U P B 2
C215 C 0.0533(5) 0.3007(4) 0.3374(5) 0.042(2) Uani 1 1 d . U . . .
H21G H 0.0262 0.3190 0.3725 0.050 Uiso 1 1 calc R U . . .
H21H H 0.0521 0.2632 0.3484 0.050 Uiso 1 1 calc R U . . .
C216 C 0.0028(6) 0.3102(5) 0.2547(7) 0.073(4) Uani 1 1 d . . . . .
H21O H -0.0541 0.2979 0.2484 0.110 Uiso 1 1 calc R U . . .
H21P H 0.0021 0.3474 0.2434 0.110 Uiso 1 1 calc R U . . .
H21Q H 0.0280 0.2914 0.2193 0.110 Uiso 1 1 calc R U . . .
N230 N 0.3095(4) 0.1145(2) 0.5144(3) 0.0258(13) Uani 1 1 d . . . . .
C230 C 0.3257(4) 0.1254(3) 0.4364(4) 0.0261(15) Uani 1 1 d . U . . .
H23A H 0.3753 0.1478 0.4442 0.031 Uiso 1 1 calc R U . . .
H23B H 0.3386 0.0922 0.4145 0.031 Uiso 1 1 calc R U . . .
C231 C 0.2361(5) 0.0782(3) 0.5071(4) 0.0284(16) Uani 1 1 d . . . . .
H23C H 0.2244 0.0752 0.5579 0.034 Uiso 1 1 calc R U . . .
H23D H 0.1869 0.0940 0.4716 0.034 Uiso 1 1 calc R U . . .
C232 C 0.2479(7) 0.0244(3) 0.4785(5) 0.049(2) Uani 1 1 d . . . . .
H23I H 0.1980 0.0037 0.4756 0.073 Uiso 1 1 calc R U . . .
H23J H 0.2580 0.0267 0.4275 0.073 Uiso 1 1 calc R U . . .
H23K H 0.2955 0.0078 0.5140 0.073 Uiso 1 1 calc R U . . .
C233 C 0.3891(5) 0.0910(3) 0.5633(4) 0.0346(18) Uani 1 1 d . . . . .
H23E H 0.4346 0.1163 0.5678 0.041 Uiso 1 1 calc R U . . .
H23F H 0.4029 0.0600 0.5367 0.041 Uiso 1 1 calc R U . . .
C234 C 0.3849(5) 0.0754(3) 0.6435(4) 0.0379(19) Uani 1 1 d . U . . .
H23L H 0.4383 0.0606 0.6714 0.057 Uiso 1 1 calc R U . . .
H23M H 0.3728 0.1059 0.6709 0.057 Uiso 1 1 calc R U . . .
H23N H 0.3411 0.0495 0.6398 0.057 Uiso 1 1 calc R U . . .
C235 C 0.2869(4) 0.1638(3) 0.5501(4) 0.0260(15) Uani 1 1 d . . . . .
H23G H 0.2713 0.1545 0.5977 0.031 Uiso 1 1 calc R U . . .
H23H H 0.2375 0.1792 0.5143 0.031 Uiso 1 1 calc R U . . .
C236 C 0.3546(5) 0.2047(3) 0.5695(5) 0.0378(19) Uani 1 1 d . . . . .
H23O H 0.3344 0.2349 0.5921 0.057 Uiso 1 1 calc R U . . .
H23P H 0.4034 0.1904 0.6062 0.057 Uiso 1 1 calc R U . . .
H23Q H 0.3696 0.2151 0.5226 0.057 Uiso 1 1 calc R U . . .
N250 N -0.0115(4) 0.1011(2) 0.2340(4) 0.0284(13) Uani 1 1 d . . . . .
C250 C 0.0712(4) 0.1116(3) 0.2149(4) 0.0266(15) Uani 1 1 d . . . . .
H25A H 0.0979 0.0780 0.2102 0.032 Uiso 1 1 calc R U . . .
H25B H 0.0596 0.1289 0.1642 0.032 Uiso 1 1 calc R U . . .
C251 C -0.0528(5) 0.1530(3) 0.2394(5) 0.0367(18) Uani 1 1 d . . . . .
H25C H -0.0534 0.1733 0.1927 0.044 Uiso 1 1 calc R U . . .
H25D H -0.0185 0.1722 0.2838 0.044 Uiso 1 1 calc R U . . .
C252 C -0.1417(6) 0.1501(4) 0.2480(8) 0.065(3) Uani 1 1 d . . . . .
H25I H -0.1629 0.1852 0.2509 0.098 Uiso 1 1 calc R U . . .
H25J H -0.1770 0.1322 0.2035 0.098 Uiso 1 1 calc R U . . .
H25K H -0.1420 0.1311 0.2949 0.098 Uiso 1 1 calc R U . . .
C253 C -0.0642(6) 0.0668(3) 0.1718(5) 0.044(2) Uani 1 1 d . . . . .
H25E H -0.0313 0.0359 0.1656 0.052 Uiso 1 1 calc R U . . .
H25F H -0.1128 0.0546 0.1887 0.052 Uiso 1 1 calc R U . . .
C254 C -0.0945(8) 0.0931(5) 0.0946(6) 0.076(4) Uani 1 1 d . . . . .
H25L H -0.1279 0.0687 0.0577 0.113 Uiso 1 1 calc R U . . .
H25M H -0.1284 0.1232 0.0998 0.113 Uiso 1 1 calc R U . . .
H25N H -0.0469 0.1045 0.0766 0.113 Uiso 1 1 calc R U . . .
C255 C 0.0010(5) 0.0734(3) 0.3108(5) 0.0357(18) Uani 1 1 d . . . . .
H25G H -0.0532 0.0712 0.3233 0.043 Uiso 1 1 calc R U . . .
H25H H 0.0380 0.0948 0.3510 0.043 Uiso 1 1 calc R U . . .
C256 C 0.0375(6) 0.0190(4) 0.3140(6) 0.047(2) Uani 1 1 d . . . . .
H25O H 0.0432 0.0042 0.3652 0.071 Uiso 1 1 calc R U . . .
H25P H 0.0005 -0.0029 0.2755 0.071 Uiso 1 1 calc R U . . .
H25Q H 0.0920 0.0207 0.3033 0.071 Uiso 1 1 calc R U . . .
O01W O 0.4625(3) 0.18253(17) 0.04210(18) 0.0322(12) Uani 1 1 d DG . . . .
H01A H 0.4386 0.2011 0.0038 0.048 Uiso 1 1 d G U . . .
H01B H 0.4663 0.1518 0.0264 0.048 Uiso 1 1 d G U . . .
O02W O 0.5156(3) 0.29985(16) 0.57585(19) 0.0406(14) Uani 1 1 d G . . . .
H02A H 0.5363 0.2696 0.5786 0.061 Uiso 1 1 d G U . . .
H02B H 0.4919 0.3063 0.5291 0.061 Uiso 1 1 d G U . . .
O03W O 0.48156(18) 0.20684(12) 0.41706(16) 0.0386(13) Uani 1 1 d G . . . .
H03A H 0.5114 0.2020 0.4624 0.058 Uiso 1 1 d G U . . .
H03B H 0.4671 0.2385 0.4126 0.058 Uiso 1 1 d G U . . .
O04W O 0.1743(3) 0.08665(19) 0.6814(2) 0.087(3) Uani 1 1 d G . . . .
H04A H 0.2011 0.1128 0.7035 0.130 Uiso 1 1 d G U . . .
H04B H 0.1983 0.0594 0.7026 0.130 Uiso 1 1 d G U . . .
O05W O 0.0339(3) 0.0828(2) 0.5655(3) 0.077(2) Uani 1 1 d G . . . .
H05A H 0.0773 0.0829 0.6027 0.115 Uiso 1 1 d G U . . .
H05B H 0.0368 0.1081 0.5361 0.115 Uiso 1 1 d G U . . .
O06W O 0.3877(5) 0.2399(3) -0.0772(5) 0.067(3) Uani 0.75 1 d D . P . .
O07W O 0.1521(9) 0.2533(4) 0.5993(6) 0.078(3) Uani 0.75 1 d . . P . .
O08W O 0.3889(7) 0.0923(5) -0.1606(5) 0.062(3) Uani 0.6667 1 d . . P . .
O09W O 0.0881(8) 0.4434(6) 0.1460(9) 0.060(4) Uani 0.5 1 d . U P D 1
O10W O 0.4743(9) 0.0839(6) -0.0089(8) 0.058(4) Uani 0.5 1 d . . P . .
O11W O 0.0804(4) -0.0152(5) 0.5290(8) 0.062(4) Uani 0.5 1 d D . P . .
O12W O 0.4142(8) 0.4558(5) 0.3609(10) 0.065(4) Uani 0.5 1 d . U P . .
O13W O 0.0000 0.0000 0.0000 0.0351(17) Uiso 1 2 d S . P . .
O14W O 0.0297(9) 0.5252(6) 0.0542(9) 0.030(3) Uiso 0.3333 1 d . . P E 1
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
C16 C11 C12 118.8(6) . . ?
C16 C11 C110 120.3(6) . . ?
C12 C11 C110 120.7(6) . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 C130 120.9(6) . . ?
C12 C13 C130 119.3(6) . . ?
C13 C14 C15 121.1(6) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 118.6(6) . . ?
C14 C15 C150 119.8(6) . . ?
C16 C15 C150 121.4(6) . . ?
C11 C16 C15 121.6(6) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C113 N110 C115 110.5(6) . . ?
C113 N110 C110 107.9(6) . . ?
C115 N110 C110 111.7(5) . . ?
C113 N110 C111 111.3(6) . . ?
C115 N110 C111 106.8(5) . . ?
C110 N110 C111 108.7(5) . . ?
C11 C110 N110 115.6(5) . . ?
C11 C110 H11A 108.4 . . ?
N110 C110 H11A 108.4 . . ?
C11 C110 H11B 108.4 . . ?
N110 C110 H11B 108.4 . . ?
H11A C110 H11B 107.4 . . ?
C112 C111 N110 115.9(6) . . ?
C112 C111 H11C 108.3 . . ?
N110 C111 H11C 108.3 . . ?
C112 C111 H11D 108.3 . . ?
N110 C111 H11D 108.3 . . ?
H11C C111 H11D 107.4 . . ?
C111 C112 H11I 109.5 . . ?
C111 C112 H11J 109.5 . . ?
H11I C112 H11J 109.5 . . ?
C111 C112 H11K 109.5 . . ?
H11I C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
C114 C113 N110 115.0(6) . . ?
C114 C113 H11E 108.5 . . ?
N110 C113 H11E 108.5 . . ?
C114 C113 H11F 108.5 . . ?
N110 C113 H11F 108.5 . . ?
H11E C113 H11F 107.5 . . ?
C113 C114 H11L 109.5 . . ?
C113 C114 H11M 109.5 . . ?
H11L C114 H11M 109.5 . . ?
C113 C114 H11N 109.5 . . ?
H11L C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
C116 C115 N110 114.8(7) . . ?
C116 C115 H11G 108.6 . . ?
N110 C115 H11G 108.6 . . ?
C116 C115 H11H 108.6 . . ?
N110 C115 H11H 108.6 . . ?
H11G C115 H11H 107.5 . . ?
C115 C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
C115 C116 H11Q 109.5 . . ?
H11O C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
C135 N130 C131 106.1(5) . . ?
C135 N130 C133 111.3(5) . . ?
C131 N130 C133 111.3(6) . . ?
C135 N130 C130 111.4(5) . . ?
C131 N130 C130 111.3(5) . . ?
C133 N130 C130 105.6(5) . . ?
C13 C130 N130 115.0(6) . . ?
C13 C130 H13A 108.5 . . ?
N130 C130 H13A 108.5 . . ?
C13 C130 H13B 108.5 . . ?
N130 C130 H13B 108.5 . . ?
H13A C130 H13B 107.5 . . ?
C132 C131 N130 116.1(7) . . ?
C132 C131 H13C 108.3 . . ?
N130 C131 H13C 108.3 . . ?
C132 C131 H13D 108.3 . . ?
N130 C131 H13D 108.3 . . ?
H13C C131 H13D 107.4 . . ?
C131 C132 H13I 109.5 . . ?
C131 C132 H13J 109.5 . . ?
H13I C132 H13J 109.5 . . ?
C131 C132 H13K 109.5 . . ?
H13I C132 H13K 109.5 . . ?
H13J C132 H13K 109.5 . . ?
C134 C133 N130 114.2(6) . . ?
C134 C133 H13E 108.7 . . ?
N130 C133 H13E 108.7 . . ?
C134 C133 H13F 108.7 . . ?
N130 C133 H13F 108.7 . . ?
H13E C133 H13F 107.6 . . ?
C133 C134 H13L 109.5 . . ?
C133 C134 H13M 109.5 . . ?
H13L C134 H13M 109.5 . . ?
C133 C134 H13N 109.5 . . ?
H13L C134 H13N 109.5 . . ?
H13M C134 H13N 109.5 . . ?
C136 C135 N130 115.7(6) . . ?
C136 C135 H13G 108.4 . . ?
N130 C135 H13G 108.4 . . ?
C136 C135 H13H 108.4 . . ?
N130 C135 H13H 108.4 . . ?
H13G C135 H13H 107.4 . . ?
C135 C136 H13O 109.5 . . ?
C135 C136 H13P 109.5 . . ?
H13O C136 H13P 109.5 . . ?
C135 C136 H13Q 109.5 . . ?
H13O C136 H13Q 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
C153 N150 C150 108.2(6) . . ?
C153 N150 C155 109.3(6) . . ?
C150 N150 C155 111.4(6) . . ?
C153 N150 C151 111.6(6) . . ?
C150 N150 C151 108.4(6) . . ?
C155 N150 C151 108.1(6) . . ?
C15 C150 N150 115.6(6) . . ?
C15 C150 H15A 108.4 . . ?
N150 C150 H15A 108.4 . . ?
C15 C150 H15B 108.4 . . ?
N150 C150 H15B 108.4 . . ?
H15A C150 H15B 107.4 . . ?
N150 C151 C152 115.5(7) . . ?
N150 C151 H15C 108.4 . . ?
C152 C151 H15C 108.4 . . ?
N150 C151 H15D 108.4 . . ?
C152 C151 H15D 108.4 . . ?
H15C C151 H15D 107.5 . . ?
C151 C152 H15I 109.5 . . ?
C151 C152 H15J 109.5 . . ?
H15I C152 H15J 109.5 . . ?
C151 C152 H15K 109.5 . . ?
H15I C152 H15K 109.5 . . ?
H15J C152 H15K 109.5 . . ?
N150 C153 C154 114.9(7) . . ?
N150 C153 H15E 108.5 . . ?
C154 C153 H15E 108.5 . . ?
N150 C153 H15F 108.5 . . ?
C154 C153 H15F 108.5 . . ?
H15E C153 H15F 107.5 . . ?
C153 C154 H15L 109.5 . . ?
C153 C154 H15M 109.5 . . ?
H15L C154 H15M 109.5 . . ?
C153 C154 H15N 109.5 . . ?
H15L C154 H15N 109.5 . . ?
H15M C154 H15N 109.5 . . ?
C156 C155 N150 115.2(7) . . ?
C156 C155 H15G 108.5 . . ?
N150 C155 H15G 108.5 . . ?
C156 C155 H15H 108.5 . . ?
N150 C155 H15H 108.5 . . ?
H15G C155 H15H 107.5 . . ?
C155 C156 H15O 109.5 . . ?
C155 C156 H15P 109.5 . . ?
H15O C156 H15P 109.5 . . ?
C155 C156 H15Q 109.5 . . ?
H15O C156 H15Q 109.5 . . ?
H15P C156 H15Q 109.5 . . ?
C22 C21 C26 118.2(6) . . ?
C22 C21 C210 120.5(6) . . ?
C26 C21 C210 121.0(6) . . ?
C23 C22 C21 121.3(6) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 118.8(6) . . ?
C22 C23 C230 120.4(6) . . ?
C24 C23 C230 120.7(6) . . ?
C25 C24 C23 121.3(7) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 118.6(6) . . ?
C24 C25 C250 120.2(6) . . ?
C26 C25 C250 120.9(6) . . ?
C25 C26 C21 121.7(6) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C215 N210 C213 110.5(6) . . ?
C215 N210 C210 110.7(6) . . ?
C213 N210 C210 107.2(6) . . ?
C215 N210 C211 106.6(6) . . ?
C213 N210 C211 110.7(6) . . ?
C210 N210 C211 111.3(5) . . ?
C21 C210 N210 116.2(6) . . ?
C21 C210 H21A 108.2 . . ?
N210 C210 H21A 108.2 . . ?
C21 C210 H21B 108.2 . . ?
N210 C210 H21B 108.2 . . ?
H21A C210 H21B 107.4 . . ?
C212 C211 N210 121.9(8) . . ?
C22' C211 N210 120.6(10) . . ?
C212 C211 H21C 106.9 . . ?
N210 C211 H21C 106.9 . . ?
C212 C211 H21D 106.9 . . ?
N210 C211 H21D 106.9 . . ?
H21C C211 H21D 106.7 . . ?
C22' C211 H21R 107.2 . . ?
N210 C211 H21R 107.2 . . ?
C22' C211 H21S 107.2 . . ?
N210 C211 H21S 107.2 . . ?
H21R C211 H21S 106.8 . . ?
C211 C212 H21I 109.5 . . ?
C211 C212 H21J 109.5 . . ?
H21I C212 H21J 109.5 . . ?
C211 C212 H21K 109.5 . . ?
H21I C212 H21K 109.5 . . ?
H21J C212 H21K 109.5 . . ?
C211 C22' H22A 109.5 . . ?
C211 C22' H22B 109.5 . . ?
H22A C22' H22B 109.5 . . ?
C211 C22' H22C 109.5 . . ?
H22A C22' H22C 109.5 . . ?
H22B C22' H22C 109.5 . . ?
C24' C213 N210 126.5(13) . . ?
C214 C213 N210 121.0(9) . . ?
C214 C213 H21E 107.1 . . ?
N210 C213 H21E 107.1 . . ?
C214 C213 H21F 107.1 . . ?
N210 C213 H21F 107.1 . . ?
H21E C213 H21F 106.8 . . ?
C24' C213 H21T 105.7 . . ?
N210 C213 H21T 105.7 . . ?
C24' C213 H21U 105.7 . . ?
N210 C213 H21U 105.7 . . ?
H21T C213 H21U 106.1 . . ?
C213 C214 H21L 109.5 . . ?
C213 C214 H21M 109.5 . . ?
H21L C214 H21M 109.5 . . ?
C213 C214 H21N 109.5 . . ?
H21L C214 H21N 109.5 . . ?
H21M C214 H21N 109.5 . . ?
C213 C24' H24A 109.5 . . ?
C213 C24' H24B 109.5 . . ?
H24A C24' H24B 109.5 . . ?
C213 C24' H24C 109.5 . . ?
H24A C24' H24C 109.5 . . ?
H24B C24' H24C 109.5 . . ?
N210 C215 C216 114.6(8) . . ?
N210 C215 H21G 108.6 . . ?
C216 C215 H21G 108.6 . . ?
N210 C215 H21H 108.6 . . ?
C216 C215 H21H 108.6 . . ?
H21G C215 H21H 107.6 . . ?
C215 C216 H21O 109.5 . . ?
C215 C216 H21P 109.5 . . ?
H21O C216 H21P 109.5 . . ?
C215 C216 H21Q 109.5 . . ?
H21O C216 H21Q 109.5 . . ?
H21P C216 H21Q 109.5 . . ?
C235 N230 C233 111.4(6) . . ?
C235 N230 C231 105.6(5) . . ?
C233 N230 C231 111.6(6) . . ?
C235 N230 C230 111.1(5) . . ?
C233 N230 C230 105.8(5) . . ?
C231 N230 C230 111.4(5) . . ?
C23 C230 N230 114.8(6) . . ?
C23 C230 H23A 108.6 . . ?
N230 C230 H23A 108.6 . . ?
C23 C230 H23B 108.6 . . ?
N230 C230 H23B 108.6 . . ?
H23A C230 H23B 107.5 . . ?
C232 C231 N230 115.0(7) . . ?
C232 C231 H23C 108.5 . . ?
N230 C231 H23C 108.5 . . ?
C232 C231 H23D 108.5 . . ?
N230 C231 H23D 108.5 . . ?
H23C C231 H23D 107.5 . . ?
C231 C232 H23I 109.5 . . ?
C231 C232 H23J 109.5 . . ?
H23I C232 H23J 109.5 . . ?
C231 C232 H23K 109.5 . . ?
H23I C232 H23K 109.5 . . ?
H23J C232 H23K 109.5 . . ?
N230 C233 C234 114.2(6) . . ?
N230 C233 H23E 108.7 . . ?
C234 C233 H23E 108.7 . . ?
N230 C233 H23F 108.7 . . ?
C234 C233 H23F 108.7 . . ?
H23E C233 H23F 107.6 . . ?
C233 C234 H23L 109.5 . . ?
C233 C234 H23M 109.5 . . ?
H23L C234 H23M 109.5 . . ?
C233 C234 H23N 109.5 . . ?
H23L C234 H23N 109.5 . . ?
H23M C234 H23N 109.5 . . ?
N230 C235 C236 115.3(6) . . ?
N230 C235 H23G 108.4 . . ?
C236 C235 H23G 108.4 . . ?
N230 C235 H23H 108.4 . . ?
C236 C235 H23H 108.4 . . ?
H23G C235 H23H 107.5 . . ?
C235 C236 H23O 109.5 . . ?
C235 C236 H23P 109.5 . . ?
H23O C236 H23P 109.5 . . ?
C235 C236 H23Q 109.5 . . ?
H23O C236 H23Q 109.5 . . ?
H23P C236 H23Q 109.5 . . ?
C253 N250 C251 112.0(6) . . ?
C253 N250 C255 108.4(6) . . ?
C251 N250 C255 108.2(6) . . ?
C253 N250 C250 108.7(6) . . ?
C251 N250 C250 108.0(6) . . ?
C255 N250 C250 111.7(6) . . ?
C25 C250 N250 115.3(6) . . ?
C25 C250 H25A 108.5 . . ?
N250 C250 H25A 108.5 . . ?
C25 C250 H25B 108.5 . . ?
N250 C250 H25B 108.5 . . ?
H25A C250 H25B 107.5 . . ?
N250 C251 C252 115.5(7) . . ?
N250 C251 H25C 108.4 . . ?
C252 C251 H25C 108.4 . . ?
N250 C251 H25D 108.4 . . ?
C252 C251 H25D 108.4 . . ?
H25C C251 H25D 107.5 . . ?
C251 C252 H25I 109.5 . . ?
C251 C252 H25J 109.5 . . ?
H25I C252 H25J 109.5 . . ?
C251 C252 H25K 109.5 . . ?
H25I C252 H25K 109.5 . . ?
H25J C252 H25K 109.5 . . ?
C254 C253 N250 114.2(7) . . ?
C254 C253 H25E 108.7 . . ?
N250 C253 H25E 108.7 . . ?
C254 C253 H25F 108.7 . . ?
N250 C253 H25F 108.7 . . ?
H25E C253 H25F 107.6 . . ?
C253 C254 H25L 109.5 . . ?
C253 C254 H25M 109.5 . . ?
H25L C254 H25M 109.5 . . ?
C253 C254 H25N 109.5 . . ?
H25L C254 H25N 109.5 . . ?
H25M C254 H25N 109.5 . . ?
N250 C255 C256 115.1(7) . . ?
N250 C255 H25G 108.5 . . ?
C256 C255 H25G 108.5 . . ?
N250 C255 H25H 108.5 . . ?
C256 C255 H25H 108.5 . . ?
H25G C255 H25H 107.5 . . ?
C255 C256 H25O 109.5 . . ?
C255 C256 H25P 109.5 . . ?
H25O C256 H25P 109.5 . . ?
C255 C256 H25Q 109.5 . . ?
H25O C256 H25Q 109.5 . . ?
H25P C256 H25Q 109.5 . . ?
H01A O01W H01B 108.4 . . ?
H02A O02W H02B 108.4 . . ?
H03A O03W H03B 108.4 . . ?
H04A O04W H04B 108.4 . . ?
H05A O05W H05B 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
C11 C16 1.391(9) . ?
C11 C12 1.396(9) . ?
C11 C110 1.508(9) . ?
C12 C13 1.396(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(10) . ?
C13 C130 1.513(9) . ?
C14 C15 1.390(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(10) . ?
C15 C150 1.511(9) . ?
C16 H16 0.9500 . ?
N110 C113 1.513(9) . ?
N110 C115 1.522(9) . ?
N110 C110 1.527(9) . ?
N110 C111 1.534(9) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.505(10) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C113 C114 1.506(12) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C114 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C115 C116 1.514(11) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
N130 C135 1.517(9) . ?
N130 C131 1.522(9) . ?
N130 C133 1.524(9) . ?
N130 C130 1.530(9) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 C132 1.499(12) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C132 H13I 0.9800 . ?
C132 H13J 0.9800 . ?
C132 H13K 0.9800 . ?
C133 C134 1.509(11) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C134 H13N 0.9800 . ?
C135 C136 1.515(10) . ?
C135 H13G 0.9900 . ?
C135 H13H 0.9900 . ?
C136 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
N150 C153 1.516(10) . ?
N150 C150 1.520(9) . ?
N150 C155 1.521(10) . ?
N150 C151 1.530(10) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 C152 1.541(11) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C152 H15I 0.9800 . ?
C152 H15J 0.9800 . ?
C152 H15K 0.9800 . ?
C153 C154 1.527(13) . ?
C153 H15E 0.9900 . ?
C153 H15F 0.9900 . ?
C154 H15L 0.9800 . ?
C154 H15M 0.9800 . ?
C154 H15N 0.9800 . ?
C155 C156 1.513(12) . ?
C155 H15G 0.9900 . ?
C155 H15H 0.9900 . ?
C156 H15O 0.9800 . ?
C156 H15P 0.9800 . ?
C156 H15Q 0.9800 . ?
C21 C22 1.395(10) . ?
C21 C26 1.397(9) . ?
C21 C210 1.504(10) . ?
C22 C23 1.390(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(10) . ?
C23 C230 1.513(9) . ?
C24 C25 1.386(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(10) . ?
C25 C250 1.511(10) . ?
C26 H26 0.9500 . ?
N210 C215 1.504(10) . ?
N210 C213 1.511(10) . ?
N210 C210 1.520(9) . ?
N210 C211 1.528(9) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.394(14) . ?
C211 C22' 1.410(15) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C211 H21R 0.9900 . ?
C211 H21S 0.9900 . ?
C212 H21I 0.9800 . ?
C212 H21J 0.9800 . ?
C212 H21K 0.9800 . ?
C22' H22A 0.9800 . ?
C22' H22B 0.9800 . ?
C22' H22C 0.9800 . ?
C213 C24' 1.352(16) . ?
C213 C214 1.368(15) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
C213 H21T 0.9900 . ?
C213 H21U 0.9900 . ?
C214 H21L 0.9800 . ?
C214 H21M 0.9800 . ?
C214 H21N 0.9800 . ?
C24' H24A 0.9800 . ?
C24' H24B 0.9800 . ?
C24' H24C 0.9800 . ?
C215 C216 1.532(14) . ?
C215 H21G 0.9900 . ?
C215 H21H 0.9900 . ?
C216 H21O 0.9800 . ?
C216 H21P 0.9800 . ?
C216 H21Q 0.9800 . ?
N230 C235 1.517(9) . ?
N230 C233 1.519(9) . ?
N230 C231 1.522(9) . ?
N230 C230 1.525(9) . ?
C230 H23A 0.9900 . ?
C230 H23B 0.9900 . ?
C231 C232 1.512(11) . ?
C231 H23C 0.9900 . ?
C231 H23D 0.9900 . ?
C232 H23I 0.9800 . ?
C232 H23J 0.9800 . ?
C232 H23K 0.9800 . ?
C233 C234 1.521(11) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C234 H23L 0.9800 . ?
C234 H23M 0.9800 . ?
C234 H23N 0.9800 . ?
C235 C236 1.521(10) . ?
C235 H23G 0.9900 . ?
C235 H23H 0.9900 . ?
C236 H23O 0.9800 . ?
C236 H23P 0.9800 . ?
C236 H23Q 0.9800 . ?
N250 C253 1.519(10) . ?
N250 C251 1.523(10) . ?
N250 C255 1.525(10) . ?
N250 C250 1.532(9) . ?
C250 H25A 0.9900 . ?
C250 H25B 0.9900 . ?
C251 C252 1.533(12) . ?
C251 H25C 0.9900 . ?
C251 H25D 0.9900 . ?
C252 H25I 0.9800 . ?
C252 H25J 0.9800 . ?
C252 H25K 0.9800 . ?
C253 C254 1.514(14) . ?
C253 H25E 0.9900 . ?
C253 H25F 0.9900 . ?
C254 H25L 0.9800 . ?
C254 H25M 0.9800 . ?
C254 H25N 0.9800 . ?
C255 C256 1.527(12) . ?
C255 H25G 0.9900 . ?
C255 H25H 0.9900 . ?
C256 H25O 0.9800 . ?
C256 H25P 0.9800 . ?
C256 H25Q 0.9800 . ?
O01W H01A 0.8500 . ?
O01W H01B 0.8502 . ?
O02W H02A 0.8500 . ?
O02W H02B 0.8499 . ?
O03W H03A 0.8500 . ?
O03W H03B 0.8500 . ?
O04W H04A 0.8499 . ?
O04W H04B 0.8500 . ?
O05W H05A 0.8500 . ?
O05W H05B 0.8500 . ?
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 O06W 0.85 1.80 2.645(8) 179.7 .
O01W H01B O10W 0.85 1.88 2.732(16) 179.6 .
O02W H02A Br1 0.85 2.49 3.341(5) 178.7 .
O02W H02B Br3 0.85 2.55 3.402(4) 178.6 .
O03W H03A Br1 0.85 2.44 3.286(3) 175.7 .
O03W H03B Br3 0.85 2.44 3.288(3) 175.7 .
O04W H04A Br4 0.85 2.51 3.351(5) 172.9 .
O04W H04B Br6 0.85 2.65 3.484(6) 166.0 1_556
O04W H04B Br6' 0.85 2.13 2.894(7) 148.6 1_556
O05W H05A O04W 0.85 1.86 2.709 176.6 .
O05W H05B Br2 0.85 2.44 3.289(5) 176.6 .
O01W H01A O06W 0.85 1.80 2.645(8) 179.7 .
O01W H01B O10W 0.85 1.88 2.732(16) 179.6 .
O02W H02A Br1 0.85 2.49 3.341(5) 178.7 .
O02W H02B Br3 0.85 2.55 3.402(4) 178.6 .
O03W H03A Br1 0.85 2.44 3.286(3) 175.7 .
O03W H03B Br3 0.85 2.44 3.288(3) 175.7 .
O04W H04A Br4 0.85 2.51 3.351(5) 172.9 .
O04W H04B Br6 0.85 2.65 3.484(6) 166.0 1_556
O04W H04B Br6' 0.85 2.13 2.894(7) 148.6 1_556
O05W H05A O04W 0.85 1.86 2.709 176.6 .
O05W H05B Br2 0.85 2.44 3.289(5) 176.6 .
C110 H11A Br3 0.99 2.76 3.749(7) 173.3 .
C110 H11B Br1 0.99 2.88 3.807(7) 156.0 4_565
C111 H11C O06W 0.99 2.65 3.380(11) 130.7 .
C111 H11D Br1 0.99 2.95 3.911(8) 163.0 4_565
C112 H11K Br2 0.98 2.93 3.900(9) 169.1 4_665
C113 H11F O05W 0.99 2.62 3.544(10) 156.0 4_665
C114 H11L Br5 0.98 2.86 3.598(9) 132.3 .
C115 H11G O01W 0.99 2.57 3.461(9) 149.3 .
C115 H11H Br2 0.99 3.05 3.981(8) 158.0 4_665
C130 H13A O02W 0.99 2.48 3.437(9) 162.2 4_565
C132 H13J Br5 0.98 3.07 4.012(10) 160.5 2_545
C133 H13E O13W 0.99 2.65 3.561(8) 153.6 .
C133 H13F Br3 0.99 2.83 3.782(8) 161.2 4_565
C134 H13N Br6 0.98 2.93 3.845(9) 156.3 .
C135 H13H Br4 0.99 2.93 3.764(7) 142.4 1_554
C150 H15A Br5' 0.99 2.89 3.795(8) 151.8 2_545
C150 H15B O03W 0.99 2.31 3.229(8) 154.1 .
C153 H15E Br6' 0.99 2.87 3.850(10) 170.0 3_655
C153 H15F Br5' 0.99 2.96 3.853(11) 150.7 2_545
C153 H15F O14W 0.99 2.58 3.227(18) 123.2 2_545
C155 H15H Br6 0.99 3.07 3.913(8) 144.4 3_655
C156 H15Q Br5 0.98 3.09 4.045(9) 164.9 2_545
C210 H21A Br1 0.99 2.92 3.908(7) 178.1 4_565
C210 H21B Br3 0.99 2.93 3.908(7) 169.1 .
C211 H21R Br2 0.99 3.01 3.970(9) 164.9 .
C212 H21J Br3 0.98 2.62 3.477(14) 146.8 .
C22' H22A O07W 0.98 2.53 3.15(2) 120.8 .
C214 H21M O08W 0.98 2.66 3.622(18) 168.3 4_566
C24' H24C Br3 0.98 3.14 3.81(3) 127.0 .
C215 H21H Br2 0.99 2.87 3.749(10) 149.1 .
C216 H21O Br4 0.98 3.03 3.947(12) 156.4 4_565
C216 H21Q Br1 0.98 2.96 3.735(15) 136.3 4_565
C230 H23A O03W 0.99 2.48 3.434(8) 161.0 .
C230 H23B Br5' 0.99 2.92 3.902(8) 171.1 2_545
C231 H23C O04W 0.99 2.59 3.563(8) 166.8 .
C232 H23I O11W 0.98 2.45 3.322(16) 147.7 .
C232 H23J Br5' 0.98 2.86 3.578(12) 130.7 2_545
C233 H23F O14W 0.99 2.39 3.272(17) 147.8 2_545
C234 H23N Br6' 0.98 3.07 3.989(10) 157.6 1_556
C235 H23G Br4 0.99 3.09 3.925(7) 142.8 .
C235 H23H Br2 0.99 2.99 3.860(7) 147.9 .
C250 H25B O02W 0.99 2.42 3.343(10) 154.6 4_565
C251 H25D Br2 0.99 3.05 3.931(9) 149.4 .
C253 H25F Br6 0.99 2.99 3.964(9) 166.3 3
C255 H25G Br6' 0.99 3.03 3.923(9) 151.3 3
C255 H25H Br2 0.99 2.91 3.784(8) 147.1 .
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 -2.8(9) . . . . ?
C110 C11 C12 C13 -178.0(6) . . . . ?
C11 C12 C13 C14 1.3(10) . . . . ?
C11 C12 C13 C130 177.4(6) . . . . ?
C12 C13 C14 C15 0.2(10) . . . . ?
C130 C13 C14 C15 -175.8(6) . . . . ?
C13 C14 C15 C16 -0.3(10) . . . . ?
C13 C14 C15 C150 174.2(6) . . . . ?
C12 C11 C16 C15 2.7(10) . . . . ?
C110 C11 C16 C15 178.0(6) . . . . ?
C14 C15 C16 C11 -1.2(10) . . . . ?
C150 C15 C16 C11 -175.6(6) . . . . ?
C16 C11 C110 N110 99.1(7) . . . . ?
C12 C11 C110 N110 -85.7(8) . . . . ?
C113 N110 C110 C11 -172.8(6) . . . . ?
C115 N110 C110 C11 -51.2(8) . . . . ?
C111 N110 C110 C11 66.4(7) . . . . ?
C113 N110 C111 C112 46.4(9) . . . . ?
C115 N110 C111 C112 -74.3(8) . . . . ?
C110 N110 C111 C112 165.1(6) . . . . ?
C115 N110 C113 C114 174.8(7) . . . . ?
C110 N110 C113 C114 -62.8(8) . . . . ?
C111 N110 C113 C114 56.4(9) . . . . ?
C113 N110 C115 C116 52.2(9) . . . . ?
C110 N110 C115 C116 -67.9(8) . . . . ?
C111 N110 C115 C116 173.4(7) . . . . ?
C14 C13 C130 N130 -91.7(8) . . . . ?
C12 C13 C130 N130 92.3(8) . . . . ?
C135 N130 C130 C13 -55.1(8) . . . . ?
C131 N130 C130 C13 63.1(8) . . . . ?
C133 N130 C130 C13 -176.1(6) . . . . ?
C135 N130 C131 C132 -174.5(6) . . . . ?
C133 N130 C131 C132 -53.3(8) . . . . ?
C130 N130 C131 C132 64.2(8) . . . . ?
C135 N130 C133 C134 59.6(8) . . . . ?
C131 N130 C133 C134 -58.5(8) . . . . ?
C130 N130 C133 C134 -179.4(7) . . . . ?
C131 N130 C135 C136 173.1(6) . . . . ?
C133 N130 C135 C136 52.0(8) . . . . ?
C130 N130 C135 C136 -65.6(7) . . . . ?
C14 C15 C150 N150 99.7(8) . . . . ?
C16 C15 C150 N150 -85.9(8) . . . . ?
C153 N150 C150 C15 -177.3(7) . . . . ?
C155 N150 C150 C15 -57.2(8) . . . . ?
C151 N150 C150 C15 61.6(8) . . . . ?
C153 N150 C151 C152 51.8(10) . . . . ?
C150 N150 C151 C152 170.8(8) . . . . ?
C155 N150 C151 C152 -68.4(9) . . . . ?
C150 N150 C153 C154 -67.2(10) . . . . ?
C155 N150 C153 C154 171.4(8) . . . . ?
C151 N150 C153 C154 51.9(10) . . . . ?
C153 N150 C155 C156 54.2(9) . . . . ?
C150 N150 C155 C156 -65.2(8) . . . . ?
C151 N150 C155 C156 175.8(6) . . . . ?
C26 C21 C22 C23 -2.6(10) . . . . ?
C210 C21 C22 C23 -177.0(6) . . . . ?
C21 C22 C23 C24 1.5(10) . . . . ?
C21 C22 C23 C230 177.0(6) . . . . ?
C22 C23 C24 C25 -0.8(10) . . . . ?
C230 C23 C24 C25 -176.3(6) . . . . ?
C23 C24 C25 C26 1.3(10) . . . . ?
C23 C24 C25 C250 175.5(6) . . . . ?
C24 C25 C26 C21 -2.5(10) . . . . ?
C250 C25 C26 C21 -176.7(6) . . . . ?
C22 C21 C26 C25 3.2(10) . . . . ?
C210 C21 C26 C25 177.4(6) . . . . ?
C22 C21 C210 N210 -91.0(8) . . . . ?
C26 C21 C210 N210 94.9(8) . . . . ?
C215 N210 C210 C21 -57.1(8) . . . . ?
C213 N210 C210 C21 -177.6(6) . . . . ?
C211 N210 C210 C21 61.3(8) . . . . ?
C215 N210 C211 C212 -171.2(10) . . . . ?
C213 N210 C211 C212 -51.0(11) . . . . ?
C210 N210 C211 C212 68.0(11) . . . . ?
C215 N210 C211 C22' -84.4(14) . . . . ?
C213 N210 C211 C22' 35.8(14) . . . . ?
C210 N210 C211 C22' 154.8(13) . . . . ?
C215 N210 C213 C24' 176(2) . . . . ?
C210 N210 C213 C24' -64(2) . . . . ?
C211 N210 C213 C24' 58(2) . . . . ?
C215 N210 C213 C214 60.1(13) . . . . ?
C210 N210 C213 C214 -179.3(11) . . . . ?
C211 N210 C213 C214 -57.7(13) . . . . ?
C213 N210 C215 C216 54.8(10) . . . . ?
C210 N210 C215 C216 -63.8(9) . . . . ?
C211 N210 C215 C216 175.1(7) . . . . ?
C22 C23 C230 N230 93.3(8) . . . . ?
C24 C23 C230 N230 -91.3(8) . . . . ?
C235 N230 C230 C23 -56.6(8) . . . . ?
C233 N230 C230 C23 -177.8(6) . . . . ?
C231 N230 C230 C23 60.8(8) . . . . ?
C235 N230 C231 C232 -175.2(6) . . . . ?
C233 N230 C231 C232 -53.9(8) . . . . ?
C230 N230 C231 C232 64.1(8) . . . . ?
C235 N230 C233 C234 61.1(9) . . . . ?
C231 N230 C233 C234 -56.7(9) . . . . ?
C230 N230 C233 C234 -178.0(7) . . . . ?
C233 N230 C235 C236 53.7(8) . . . . ?
C231 N230 C235 C236 175.0(6) . . . . ?
C230 N230 C235 C236 -64.1(8) . . . . ?
C24 C25 C250 N250 97.3(8) . . . . ?
C26 C25 C250 N250 -88.6(8) . . . . ?
C253 N250 C250 C25 -178.9(6) . . . . ?
C251 N250 C250 C25 59.4(8) . . . . ?
C255 N250 C250 C25 -59.4(8) . . . . ?
C253 N250 C251 C252 52.8(11) . . . . ?
C255 N250 C251 C252 -66.6(10) . . . . ?
C250 N250 C251 C252 172.4(8) . . . . ?
C251 N250 C253 C254 50.4(11) . . . . ?
C255 N250 C253 C254 169.6(9) . . . . ?
C250 N250 C253 C254 -68.9(11) . . . . ?
C253 N250 C255 C256 55.0(9) . . . . ?
C251 N250 C255 C256 176.6(7) . . . . ?
C250 N250 C255 C256 -64.7(9) . . . . ?
