#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:13:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180173 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/69/7106954.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_7106954
loop_
_publ_author_name
'Christer B. Aakeroy'
'Arbin Rajbanshi'
'John Desper'
_publ_section_title
;
 Hydrogen-bond driven assembly of a molecular capsule facilitated by
 supramolecular chelation
;
_journal_name_full               Chem.Commun.
_journal_page_first              11411
_journal_paper_doi               10.1039/c1cc14124d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
;
(C70 H74 N4 O10 BR2) (C3 H6 O)2 (C6 H14)0.5
;
_chemical_formula_sum            'C79 H93 Br2 N4 O12'
_chemical_formula_weight         1450.39
_chemical_name_common            'AI5 cavitand'
_chemical_name_systematic
;
AI5 cavitand
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.793(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3457(7)
_cell_length_b                   19.5826(9)
_cell_length_c                   14.0550(8)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.53
_cell_volume                     3619.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45929
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.8907
_exptl_absorpt_correction_T_min  0.7327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9980
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2499
_refine_ls_wR_factor_ref         0.2791
_reflns_number_gt                5982
_reflns_number_total             9980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14124d.txt
_cod_data_source_block           ar0721m_3
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7106954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1_1 Br 0.68616(5) 0.7500 0.14764(3) 0.05987(17) Uani 1 2 d S . .
C11_1 C 0.6788(4) 0.7500 0.2797(3) 0.0385(10) Uani 1 2 d S . .
C12_1 C 0.6771(2) 0.68871(15) 0.3286(2) 0.0376(7) Uani 1 1 d . . .
O12_1 O 0.67956(18) 0.62809(11) 0.27735(15) 0.0411(5) Uani 1 1 d . . .
C13_1 C 0.6731(2) 0.68759(15) 0.42742(19) 0.0332(7) Uani 1 1 d . . .
C14_1 C 0.6712(3) 0.7500 0.4740(3) 0.0341(9) Uani 1 2 d S . .
H14_1 H 0.6683 0.7500 0.5411 0.041 Uiso 1 2 calc SR . .
C21_1 C 0.6677(2) 0.61957(15) 0.4799(2) 0.0351(7) Uani 1 1 d . . .
H21A_1 H 0.7021 0.5844 0.4451 0.042 Uiso 1 1 calc R . .
C22_1 C 0.7242(2) 0.62208(16) 0.5854(2) 0.0372(7) Uani 1 1 d . . .
H22A_1 H 0.6972 0.6606 0.6190 0.045 Uiso 1 1 calc R . .
H22B_1 H 0.7101 0.5794 0.6185 0.045 Uiso 1 1 calc R . .
C23_1 C 0.8374(3) 0.6304(2) 0.5936(2) 0.0514(9) Uani 1 1 d . . .
H23A_1 H 0.8520 0.6720 0.5584 0.062 Uiso 1 1 calc R . .
H23B_1 H 0.8655 0.5907 0.5633 0.062 Uiso 1 1 calc R . .
C24_1 C 0.8889(3) 0.6359(3) 0.6983(3) 0.0628(11) Uani 1 1 d . . .
H24A_1 H 0.8587 0.6749 0.7282 0.075 Uiso 1 1 calc R . .
H24B_1 H 0.8737 0.5940 0.7326 0.075 Uiso 1 1 calc R . .
C25_1 C 1.0023(4) 0.6453(3) 0.7139(4) 0.0893(17) Uani 1 1 d . . .
H25A_1 H 1.0189 0.6875 0.6809 0.107 Uiso 1 1 calc R . .
H25B_1 H 1.0339 0.6063 0.6854 0.107 Uiso 1 1 calc R . .
C26_1 C 1.0464(4) 0.6503(5) 0.8231(4) 0.123(3) Uani 1 1 d . . .
H26A_1 H 1.1206 0.6460 0.8326 0.185 Uiso 1 1 calc R . .
H26B_1 H 1.0182 0.6136 0.8578 0.185 Uiso 1 1 calc R . .
H26C_1 H 1.0282 0.6946 0.8479 0.185 Uiso 1 1 calc R . .
C27_1 C 0.5829(3) 0.59460(16) 0.2489(2) 0.0412(7) Uani 1 1 d . . .
H27A_1 H 0.5279 0.6291 0.2414 0.049 Uiso 1 1 calc R . .
H27B_1 H 0.5815 0.5721 0.1855 0.049 Uiso 1 1 calc R . .
C11_2 C 0.4056(3) 0.55158(15) 0.3701(2) 0.0372(7) Uani 1 1 d . . .
C12_2 C 0.3484(3) 0.56715(15) 0.4424(2) 0.0374(7) Uani 1 1 d . . .
O12_2 O 0.24841(17) 0.54645(11) 0.42886(16) 0.0428(5) Uani 1 1 d . . .
C13_2 C 0.3936(2) 0.60058(14) 0.5276(2) 0.0342(7) Uani 1 1 d . B .
C14_2 C 0.4958(2) 0.61697(14) 0.5388(2) 0.0347(7) Uani 1 1 d . . .
H14_2 H 0.5261 0.6407 0.5954 0.042 Uiso 1 1 calc R . .
C15_2 C 0.5566(2) 0.59991(14) 0.4696(2) 0.0354(7) Uani 1 1 d . . .
C16_2 C 0.5092(2) 0.56717(15) 0.38672(19) 0.0361(7) Uani 1 1 d . . .
O16_2 O 0.56514(17) 0.54592(10) 0.31660(15) 0.0392(5) Uani 1 1 d . . .
C17_2 C 0.3575(3) 0.52224(16) 0.2771(2) 0.0397(7) Uani 1 1 d . . .
C21_2 C 0.3274(3) 0.61946(15) 0.6008(2) 0.0362(7) Uani 1 1 d D . .
H21B_2 H 0.2733 0.5838 0.5976 0.043 Uiso 1 1 calc R A 1
C22A_2 C 0.3857(2) 0.62050(15) 0.7047(2) 0.0379(7) Uani 0.758(4) 1 d PD B 1
H22A_2 H 0.4221 0.5766 0.7177 0.046 Uiso 0.758(4) 1 calc PR B 1
H22B_2 H 0.4375 0.6571 0.7102 0.046 Uiso 0.758(4) 1 calc PR B 1
C23A_2 C 0.3207(4) 0.6317(3) 0.7816(3) 0.0430(10) Uani 0.758(4) 1 d PD B 1
H23A_2 H 0.2699 0.5945 0.7780 0.052 Uiso 0.758(4) 1 calc PR B 1
H23B_2 H 0.2834 0.6753 0.7689 0.052 Uiso 0.758(4) 1 calc PR B 1
C24A_2 C 0.3839(4) 0.6335(3) 0.8831(3) 0.0467(12) Uani 0.758(4) 1 d PD B 1
H24A_2 H 0.4218 0.5900 0.8946 0.056 Uiso 0.758(4) 1 calc PR B 1
H24B_2 H 0.4345 0.6708 0.8858 0.056 Uiso 0.758(4) 1 calc PR B 1
C25A_2 C 0.3245(4) 0.6440(3) 0.9632(3) 0.0561(13) Uani 0.758(4) 1 d PD B 1
H25A_2 H 0.2725 0.6077 0.9606 0.067 Uiso 0.758(4) 1 calc PR B 1
H25B_2 H 0.2889 0.6885 0.9545 0.067 Uiso 0.758(4) 1 calc PR B 1
C26A_2 C 0.3938(5) 0.6425(4) 1.0619(3) 0.0763(19) Uani 0.758(4) 1 d PD B 1
H26A_2 H 0.3521 0.6423 1.1130 0.115 Uiso 0.758(4) 1 calc PR B 1
H26B_2 H 0.4375 0.6830 1.0689 0.115 Uiso 0.758(4) 1 calc PR B 1
H26C_2 H 0.4360 0.6013 1.0670 0.115 Uiso 0.758(4) 1 calc PR B 1
C22B_2 C 0.3857(2) 0.62050(15) 0.7047(2) 0.0379(7) Uani 0.242(4) 1 d PD B 2
H22C_2 H 0.4279 0.6622 0.7165 0.046 Uiso 0.242(4) 1 calc PR B 2
H22D_2 H 0.4304 0.5800 0.7173 0.046 Uiso 0.242(4) 1 calc PR B 2
C23B_2 C 0.3025(8) 0.6196(10) 0.7704(5) 0.0430(10) Uani 0.242(4) 1 d PD B 2
H23C_2 H 0.2648 0.6633 0.7625 0.052 Uiso 0.242(4) 1 calc PR B 2
H23D_2 H 0.2535 0.5825 0.7485 0.052 Uiso 0.242(4) 1 calc PR B 2
C24B_2 C 0.3445(10) 0.6092(6) 0.8769(6) 0.0467(12) Uani 0.242(4) 1 d PD B 2
H24C_2 H 0.3883 0.5680 0.8843 0.056 Uiso 0.242(4) 1 calc PR B 2
H24D_2 H 0.2874 0.6010 0.9120 0.056 Uiso 0.242(4) 1 calc PR B 2
C25B_2 C 0.4063(11) 0.6702(7) 0.9220(7) 0.0561(13) Uani 0.242(4) 1 d PD B 2
H25C_2 H 0.4609 0.6803 0.8844 0.067 Uiso 0.242(4) 1 calc PR B 2
H25D_2 H 0.3615 0.7107 0.9185 0.067 Uiso 0.242(4) 1 calc PR B 2
C26B_2 C 0.4536(15) 0.6571(10) 1.0271(8) 0.0763(19) Uani 0.242(4) 1 d PD B 2
H26D_2 H 0.4025 0.6649 1.0685 0.115 Uiso 0.242(4) 1 calc PR B 2
H26E_2 H 0.5109 0.6883 1.0460 0.115 Uiso 0.242(4) 1 calc PR B 2
H26F_2 H 0.4777 0.6099 1.0343 0.115 Uiso 0.242(4) 1 calc PR B 2
C27_2 C 0.1738(3) 0.59504(18) 0.3963(2) 0.0472(8) Uani 1 1 d . . .
H27A_2 H 0.1172 0.5725 0.3530 0.057 Uiso 1 1 calc R . .
H27B_2 H 0.2030 0.6301 0.3583 0.057 Uiso 1 1 calc R . .
N31_2 N 0.2992(2) 0.44924(15) -0.0526(2) 0.0487(7) Uani 1 1 d . . .
C32_2 C 0.1998(3) 0.45363(18) -0.0822(2) 0.0468(8) Uani 1 1 d . . .
N32_2 N 0.1720(2) 0.43924(18) -0.1806(2) 0.0568(9) Uani 1 1 d . . .
H32_2 H 0.2183 0.4175 -0.2066 0.068 Uiso 1 1 calc R . .
C33_2 C 0.1313(3) 0.4720(2) -0.0226(3) 0.0570(10) Uani 1 1 d . . .
H33A_2 H 0.0603 0.4740 -0.0466 0.068 Uiso 1 1 calc R . .
C34_2 C 0.1695(3) 0.4874(2) 0.0732(3) 0.0534(9) Uani 1 1 d . . .
H34A_2 H 0.1246 0.4990 0.1164 0.064 Uiso 1 1 calc R . .
C35_2 C 0.2724(3) 0.48569(16) 0.1051(2) 0.0416(8) Uani 1 1 d . . .
C36_2 C 0.3339(3) 0.46576(18) 0.0396(2) 0.0438(8) Uani 1 1 d . . .
H36A_2 H 0.4052 0.4637 0.0616 0.053 Uiso 1 1 calc R . .
C37_2 C 0.3182(3) 0.50618(16) 0.2032(2) 0.0435(8) Uani 1 1 d . . .
C38_2 C 0.0844(3) 0.4537(2) -0.2423(3) 0.0579(10) Uani 1 1 d . . .
O38_2 O 0.0082(2) 0.4726(2) -0.2156(2) 0.0792(10) Uani 1 1 d . . .
C39_2 C 0.0912(3) 0.4435(3) -0.3480(3) 0.0675(12) Uani 1 1 d . . .
H39A_2 H 0.0334 0.4660 -0.3882 0.101 Uiso 1 1 calc R . .
H39B_2 H 0.0899 0.3945 -0.3627 0.101 Uiso 1 1 calc R . .
H39C_2 H 0.1547 0.4634 -0.3614 0.101 Uiso 1 1 calc R . .
Br2_3 Br 0.00839(5) 0.7500 0.39269(5) 0.06497(18) Uani 1 2 d S . .
C11_3 C 0.1357(4) 0.7500 0.4768(3) 0.0420(11) Uani 1 2 d S . .
C12_3 C 0.1832(3) 0.68852(16) 0.5059(2) 0.0394(7) Uani 1 1 d . . .
O12_3 O 0.13460(18) 0.62779(11) 0.47314(17) 0.0454(6) Uani 1 1 d . B .
C13_3 C 0.2743(2) 0.68736(15) 0.5692(2) 0.0352(7) Uani 1 1 d . B .
C14_3 C 0.3194(3) 0.7500 0.6000(3) 0.0325(9) Uani 1 2 d S . .
H14_3 H 0.3825 0.7500 0.6431 0.039 Uiso 1 2 calc SR B .
C31 C -0.3197(9) 0.6899(4) -0.1449(7) 0.0732(10) Uani 0.50 1 d PD C -1
H31A H -0.3444 0.6494 -0.1828 0.110 Uiso 0.50 1 calc PR C -1
H31B H -0.3447 0.6892 -0.0833 0.110 Uiso 0.50 1 calc PR C -1
H31C H -0.2451 0.6899 -0.1327 0.110 Uiso 0.50 1 calc PR C -1
C32 C -0.3573(5) 0.7527(6) -0.1998(4) 0.0732(10) Uani 0.50 1 d PD C -1
O32 O -0.4065(4) 0.7462(7) -0.2834(3) 0.0732(10) Uani 0.50 1 d PD C -1
C33 C -0.3380(10) 0.8179(5) -0.1552(8) 0.0732(10) Uani 0.50 1 d PD C -1
H33A H -0.2661 0.8297 -0.1519 0.110 Uiso 0.50 1 calc PR C -1
H33B H -0.3542 0.8164 -0.0898 0.110 Uiso 0.50 1 calc PR C -1
H33C H -0.3804 0.8524 -0.1932 0.110 Uiso 0.50 1 calc PR C -1
C41 C 0.0737(17) 0.7968(8) 0.116(3) 0.147(5) Uiso 0.25 1 d PD D -1
H41A H 0.1445 0.7926 0.1070 0.220 Uiso 0.25 1 calc PR D -1
H41B H 0.0721 0.8095 0.1836 0.220 Uiso 0.25 1 calc PR D -1
H41C H 0.0396 0.8321 0.0733 0.220 Uiso 0.25 1 calc PR D -1
C42 C 0.0201(11) 0.7296(7) 0.0943(15) 0.147(5) Uiso 0.25 1 d PD D -1
O42 O 0.0757(14) 0.6770(8) 0.1106(18) 0.147(5) Uiso 0.25 1 d PD D -1
C43 C -0.0646(15) 0.7283(13) 0.0159(18) 0.147(5) Uiso 0.25 1 d PD D -1
H43A H -0.0529 0.7611 -0.0337 0.220 Uiso 0.25 1 calc PR D -1
H43B H -0.1269 0.7405 0.0400 0.220 Uiso 0.25 1 calc PR D -1
H43C H -0.0717 0.6823 -0.0120 0.220 Uiso 0.25 1 calc PR D -1
C51 C 0.216(2) 0.7228(12) 0.167(2) 0.253(12) Uiso 0.25 1 d PD E -2
H51A H 0.1862 0.7523 0.1130 0.379 Uiso 0.50 2 calc SPR E -2
H51B H 0.1617 0.6960 0.1883 0.379 Uiso 0.25 1 calc PR E -2
H51C H 0.2652 0.6918 0.1454 0.379 Uiso 0.25 1 calc PR E -2
C52 C 0.2678(19) 0.7657(8) 0.249(2) 0.253(12) Uiso 0.25 1 d PD E -2
O52 O 0.252(2) 0.8293(9) 0.241(2) 0.253(12) Uiso 0.25 1 d PD E -2
C53 C 0.361(2) 0.742(2) 0.305(3) 0.253(12) Uiso 0.25 1 d PD E -2
H53A H 0.4171 0.7498 0.2686 0.379 Uiso 0.50 2 calc SPR E -2
H53B H 0.3559 0.6932 0.3177 0.379 Uiso 0.25 1 calc PR E -2
H53C H 0.3748 0.7672 0.3658 0.379 Uiso 0.25 1 calc PR E -2
C61 C -0.0316(8) 0.7968(12) 0.0912(17) 0.104(3) Uiso 0.25 1 d PD F -3
H61A H -0.0692 0.7562 0.1060 0.156 Uiso 0.25 1 calc PR F -3
H61B H -0.0666 0.8176 0.0313 0.156 Uiso 0.25 1 calc PR F -3
H61C H -0.0279 0.8297 0.1442 0.156 Uiso 0.25 1 calc PR F -3
C62 C 0.0762(8) 0.7760(10) 0.0789(11) 0.104(3) Uiso 0.25 1 d PD F -3
H62A H 0.0827 0.7258 0.0843 0.125 Uiso 0.25 1 calc PR F -3
H62B H 0.0873 0.7893 0.0135 0.125 Uiso 0.25 1 calc PR F -3
C63 C 0.1578(9) 0.8092(8) 0.1539(14) 0.104(3) Uiso 0.25 1 d PD F -3
H63A H 0.1252 0.8373 0.1986 0.125 Uiso 0.25 1 calc PR F -3
H63B H 0.2006 0.8396 0.1212 0.125 Uiso 0.25 1 calc PR F -3
C64 C 0.2253(8) 0.7536(10) 0.2118(12) 0.104(3) Uiso 0.25 1 d PD F -3
H64A H 0.1984 0.7429 0.2716 0.125 Uiso 0.25 1 calc PR F -3
H64B H 0.2227 0.7114 0.1727 0.125 Uiso 0.25 1 calc PR F -3
C65 C 0.3352(8) 0.7775(10) 0.2380(13) 0.104(3) Uiso 0.25 1 d PD F -3
H65A H 0.3362 0.8280 0.2425 0.125 Uiso 0.25 1 calc PR F -3
H65B H 0.3724 0.7643 0.1857 0.125 Uiso 0.25 1 calc PR F -3
C66 C 0.3902(12) 0.748(3) 0.3331(13) 0.104(3) Uiso 0.50 2 d SPD F -3
H66A H 0.4218 0.7043 0.3208 0.156 Uiso 0.25 1 calc PR F -3
H66B H 0.3413 0.7404 0.3768 0.156 Uiso 0.25 1 calc PR F -3
H66C H 0.4428 0.7799 0.3628 0.156 Uiso 0.25 1 calc PR F -3
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
C12_1 C11_1 C12_1 120.2(4) 4_575 .
C12_1 C11_1 Br1_1 119.91(18) 4_575 .
C12_1 C11_1 Br1_1 119.91(18) . .
C11_1 C12_1 O12_1 118.6(3) . .
C11_1 C12_1 C13_1 120.8(3) . .
O12_1 C12_1 C13_1 120.5(3) . .
C12_1 O12_1 C27_1 115.7(2) . .
C14_1 C13_1 C12_1 117.5(3) . .
C14_1 C13_1 C21_1 122.2(3) . .
C12_1 C13_1 C21_1 120.3(3) . .
C13_1 C14_1 C13_1 123.2(4) . 4_575
C13_1 C14_1 H14_1 118.4 . .
C13_1 C14_1 H14_1 118.4 4_575 .
C15_2 C21_1 C13_1 107.5(2) . .
C15_2 C21_1 C22_1 114.2(2) . .
C13_1 C21_1 C22_1 112.3(2) . .
C15_2 C21_1 H21A_1 107.5 . .
C13_1 C21_1 H21A_1 107.5 . .
C22_1 C21_1 H21A_1 107.5 . .
C23_1 C22_1 C21_1 113.4(3) . .
C23_1 C22_1 H22A_1 108.9 . .
C21_1 C22_1 H22A_1 108.9 . .
C23_1 C22_1 H22B_1 108.9 . .
C21_1 C22_1 H22B_1 108.9 . .
H22A_1 C22_1 H22B_1 107.7 . .
C22_1 C23_1 C24_1 111.4(3) . .
C22_1 C23_1 H23A_1 109.3 . .
C24_1 C23_1 H23A_1 109.3 . .
C22_1 C23_1 H23B_1 109.3 . .
C24_1 C23_1 H23B_1 109.3 . .
H23A_1 C23_1 H23B_1 108.0 . .
C25_1 C24_1 C23_1 115.4(4) . .
C25_1 C24_1 H24A_1 108.4 . .
C23_1 C24_1 H24A_1 108.4 . .
C25_1 C24_1 H24B_1 108.4 . .
C23_1 C24_1 H24B_1 108.4 . .
H24A_1 C24_1 H24B_1 107.5 . .
C24_1 C25_1 C26_1 110.8(4) . .
C24_1 C25_1 H25A_1 109.5 . .
C26_1 C25_1 H25A_1 109.5 . .
C24_1 C25_1 H25B_1 109.5 . .
C26_1 C25_1 H25B_1 109.5 . .
H25A_1 C25_1 H25B_1 108.1 . .
C25_1 C26_1 H26A_1 109.5 . .
C25_1 C26_1 H26B_1 109.5 . .
H26A_1 C26_1 H26B_1 109.5 . .
C25_1 C26_1 H26C_1 109.5 . .
H26A_1 C26_1 H26C_1 109.5 . .
H26B_1 C26_1 H26C_1 109.5 . .
O16_2 C27_1 O12_1 111.6(2) . .
O16_2 C27_1 H27A_1 109.3 . .
O12_1 C27_1 H27A_1 109.3 . .
O16_2 C27_1 H27B_1 109.3 . .
O12_1 C27_1 H27B_1 109.3 . .
H27A_1 C27_1 H27B_1 108.0 . .
C16_2 C11_2 C12_2 118.5(3) . .
C16_2 C11_2 C17_2 120.2(3) . .
C12_2 C11_2 C17_2 121.3(3) . .
O12_2 C12_2 C11_2 118.0(3) . .
O12_2 C12_2 C13_2 121.4(3) . .
C11_2 C12_2 C13_2 120.6(3) . .
C12_2 O12_2 C27_2 117.7(2) . .
C14_2 C13_2 C12_2 118.5(3) . .
C14_2 C13_2 C21_2 123.0(3) . .
C12_2 C13_2 C21_2 118.5(3) . .
C13_2 C14_2 C15_2 122.6(3) . .
C13_2 C14_2 H14_2 118.7 . .
C15_2 C14_2 H14_2 118.7 . .
C16_2 C15_2 C14_2 117.2(3) . .
C16_2 C15_2 C21_1 119.8(3) . .
C14_2 C15_2 C21_1 122.9(3) . .
C15_2 C16_2 C11_2 122.6(3) . .
C15_2 C16_2 O16_2 120.6(3) . .
C11_2 C16_2 O16_2 116.7(2) . .
C27_1 O16_2 C16_2 116.8(2) . .
C37_2 C17_2 C11_2 173.2(3) . .
C13_2 C21_2 C22A_2 113.0(3) . .
C13_2 C21_2 C13_3 108.0(2) . .
C22A_2 C21_2 C13_3 113.5(2) . .
C13_2 C21_2 H21B_2 107.4 . .
C22A_2 C21_2 H21B_2 107.4 . .
C13_3 C21_2 H21B_2 107.4 . .
C23A_2 C22A_2 C21_2 115.0(3) . .
C23A_2 C22A_2 H22A_2 108.5 . .
C21_2 C22A_2 H22A_2 108.5 . .
C23A_2 C22A_2 H22B_2 108.5 . .
C21_2 C22A_2 H22B_2 108.5 . .
H22A_2 C22A_2 H22B_2 107.5 . .
C22A_2 C23A_2 C24A_2 112.2(4) . .
C22A_2 C23A_2 H23A_2 109.2 . .
C24A_2 C23A_2 H23A_2 109.2 . .
C22A_2 C23A_2 H23B_2 109.2 . .
C24A_2 C23A_2 H23B_2 109.2 . .
H23A_2 C23A_2 H23B_2 107.9 . .
C25A_2 C24A_2 C23A_2 115.2(4) . .
C25A_2 C24A_2 H24A_2 108.5 . .
C23A_2 C24A_2 H24A_2 108.5 . .
C25A_2 C24A_2 H24B_2 108.5 . .
C23A_2 C24A_2 H24B_2 108.5 . .
H24A_2 C24A_2 H24B_2 107.5 . .
C24A_2 C25A_2 C26A_2 111.3(4) . .
C24A_2 C25A_2 H25A_2 109.4 . .
C26A_2 C25A_2 H25A_2 109.4 . .
C24A_2 C25A_2 H25B_2 109.4 . .
C26A_2 C25A_2 H25B_2 109.4 . .
H25A_2 C25A_2 H25B_2 108.0 . .
C24B_2 C23B_2 H23C_2 108.8 . .
C24B_2 C23B_2 H23D_2 108.8 . .
H23C_2 C23B_2 H23D_2 107.7 . .
C23B_2 C24B_2 C25B_2 112.7(9) . .
C23B_2 C24B_2 H24C_2 109.0 . .
C25B_2 C24B_2 H24C_2 109.0 . .
C23B_2 C24B_2 H24D_2 109.0 . .
C25B_2 C24B_2 H24D_2 109.0 . .
H24C_2 C24B_2 H24D_2 107.8 . .
C26B_2 C25B_2 C24B_2 112.1(9) . .
C26B_2 C25B_2 H25C_2 109.2 . .
C24B_2 C25B_2 H25C_2 109.2 . .
C26B_2 C25B_2 H25D_2 109.2 . .
C24B_2 C25B_2 H25D_2 109.2 . .
H25C_2 C25B_2 H25D_2 107.9 . .
C25B_2 C26B_2 H26D_2 109.5 . .
C25B_2 C26B_2 H26E_2 109.5 . .
H26D_2 C26B_2 H26E_2 109.5 . .
C25B_2 C26B_2 H26F_2 109.5 . .
H26D_2 C26B_2 H26F_2 109.5 . .
H26E_2 C26B_2 H26F_2 109.5 . .
O12_2 C27_2 O12_3 113.0(3) . .
O12_2 C27_2 H27A_2 109.0 . .
O12_3 C27_2 H27A_2 109.0 . .
O12_2 C27_2 H27B_2 109.0 . .
O12_3 C27_2 H27B_2 109.0 . .
H27A_2 C27_2 H27B_2 107.8 . .
C32_2 N31_2 C36_2 116.8(3) . .
N31_2 C32_2 C33_2 123.7(3) . .
N31_2 C32_2 N32_2 112.4(3) . .
C33_2 C32_2 N32_2 123.9(3) . .
C38_2 N32_2 C32_2 130.0(3) . .
C38_2 N32_2 H32_2 115.0 . .
C32_2 N32_2 H32_2 115.0 . .
C32_2 C33_2 C34_2 118.0(3) . .
C32_2 C33_2 H33A_2 121.0 . .
C34_2 C33_2 H33A_2 121.0 . .
C35_2 C34_2 C33_2 119.6(3) . .
C35_2 C34_2 H34A_2 120.2 . .
C33_2 C34_2 H34A_2 120.2 . .
C34_2 C35_2 C36_2 117.5(3) . .
C34_2 C35_2 C37_2 122.4(3) . .
C36_2 C35_2 C37_2 120.1(3) . .
N31_2 C36_2 C35_2 124.2(3) . .
N31_2 C36_2 H36A_2 117.9 . .
C35_2 C36_2 H36A_2 117.9 . .
C17_2 C37_2 C35_2 176.8(4) . .
O38_2 C38_2 N32_2 123.1(4) . .
O38_2 C38_2 C39_2 122.8(4) . .
N32_2 C38_2 C39_2 114.1(3) . .
C38_2 C39_2 H39A_2 109.5 . .
C38_2 C39_2 H39B_2 109.5 . .
H39A_2 C39_2 H39B_2 109.5 . .
C38_2 C39_2 H39C_2 109.5 . .
H39A_2 C39_2 H39C_2 109.5 . .
H39B_2 C39_2 H39C_2 109.5 . .
C12_3 C11_3 C12_3 120.1(4) 4_575 .
C12_3 C11_3 Br2_3 119.9(2) 4_575 .
C12_3 C11_3 Br2_3 119.9(2) . .
C13_3 C12_3 C11_3 120.8(3) . .
C13_3 C12_3 O12_3 120.6(3) . .
C11_3 C12_3 O12_3 118.6(3) . .
C12_3 O12_3 C27_2 115.0(3) . .
C12_3 C13_3 C14_3 118.0(3) . .
C12_3 C13_3 C21_2 120.9(3) . .
C14_3 C13_3 C21_2 121.0(3) . .
C13_3 C14_3 C13_3 122.1(4) . 4_575
C13_3 C14_3 H14_3 118.9 . .
C13_3 C14_3 H14_3 118.9 4_575 .
O32 C32 C33 122.1(9) . .
O32 C32 C31 118.6(10) . .
C33 C32 C31 119.3(6) . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O42 C42 C43 118.9(15) . .
O42 C42 C41 115.5(12) . .
C43 C42 C41 117.3(13) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C52 C51 H51A 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C52 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O52 C52 C53 118.8(16) . .
O52 C52 C51 116.2(16) . .
C53 C52 C51 119.2(15) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C63 C62 C61 112.5(10) . .
C63 C62 H62A 109.1 . .
C61 C62 H62A 109.1 . .
C63 C62 H62B 109.1 . .
C61 C62 H62B 109.1 . .
H62A C62 H62B 107.8 . .
C62 C63 C64 110.2(9) . .
C62 C63 H63A 109.6 . .
C64 C63 H63A 109.6 . .
C62 C63 H63B 109.6 . .
C64 C63 H63B 109.6 . .
H63A C63 H63B 108.1 . .
C65 C64 C63 111.1(10) . .
C65 C64 H64A 109.4 . .
C63 C64 H64A 109.4 . .
C65 C64 H64B 109.4 . .
C63 C64 H64B 109.4 . .
H64A C64 H64B 108.0 . .
C64 C65 C66 113.3(11) . .
C64 C65 H65A 108.9 . .
C66 C65 H65A 108.9 . .
C64 C65 H65B 108.9 . .
C66 C65 H65B 108.9 . .
H65A C65 H65B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1_1 C11_1 1.876(4) .
C11_1 C12_1 1.385(4) 4_575
C11_1 C12_1 1.385(4) .
C12_1 O12_1 1.392(4) .
C12_1 C13_1 1.400(4) .
O12_1 C27_1 1.442(4) .
C13_1 C14_1 1.389(3) .
C13_1 C21_1 1.530(4) .
C14_1 C13_1 1.389(3) 4_575
C14_1 H14_1 0.9500 .
C21_1 C15_2 1.515(5) .
C21_1 C22_1 1.546(4) .
C21_1 H21A_1 1.0000 .
C22_1 C23_1 1.504(5) .
C22_1 H22A_1 0.9900 .
C22_1 H22B_1 0.9900 .
C23_1 C24_1 1.518(5) .
C23_1 H23A_1 0.9900 .
C23_1 H23B_1 0.9900 .
C24_1 C25_1 1.504(6) .
C24_1 H24A_1 0.9900 .
C24_1 H24B_1 0.9900 .
C25_1 C26_1 1.551(7) .
C25_1 H25A_1 0.9900 .
C25_1 H25B_1 0.9900 .
C26_1 H26A_1 0.9800 .
C26_1 H26B_1 0.9800 .
C26_1 H26C_1 0.9800 .
C27_1 O16_2 1.396(4) .
C27_1 H27A_1 0.9900 .
C27_1 H27B_1 0.9900 .
C11_2 C16_2 1.396(5) .
C11_2 C12_2 1.405(4) .
C11_2 C17_2 1.472(4) .
C12_2 O12_2 1.376(4) .
C12_2 C13_2 1.407(4) .
O12_2 C27_2 1.397(4) .
C13_2 C14_2 1.383(4) .
C13_2 C21_2 1.512(4) .
C14_2 C15_2 1.408(4) .
C14_2 H14_2 0.9500 .
C15_2 C16_2 1.385(4) .
C16_2 O16_2 1.397(3) .
C17_2 C37_2 1.125(4) .
C21_2 C22A_2 1.533(4) .
C21_2 C13_3 1.536(4) .
C21_2 H21B_2 1.0000 .
C22A_2 C23A_2 1.512(5) .
C22A_2 H22A_2 0.9900 .
C22A_2 H22B_2 0.9900 .
C23A_2 C24A_2 1.530(5) .
C23A_2 H23A_2 0.9900 .
C23A_2 H23B_2 0.9900 .
C24A_2 C25A_2 1.497(5) .
C24A_2 H24A_2 0.9900 .
C24A_2 H24B_2 0.9900 .
C25A_2 C26A_2 1.531(6) .
C25A_2 H25A_2 0.9900 .
C25A_2 H25B_2 0.9900 .
C26A_2 H26A_2 0.9800 .
C26A_2 H26B_2 0.9800 .
C26A_2 H26C_2 0.9800 .
C23B_2 C24B_2 1.519(8) .
C23B_2 H23C_2 0.9900 .
C23B_2 H23D_2 0.9900 .
C24B_2 C25B_2 1.527(9) .
C24B_2 H24C_2 0.9900 .
C24B_2 H24D_2 0.9900 .
C25B_2 C26B_2 1.526(9) .
C25B_2 H25C_2 0.9900 .
C25B_2 H25D_2 0.9900 .
C26B_2 H26D_2 0.9800 .
C26B_2 H26E_2 0.9800 .
C26B_2 H26F_2 0.9800 .
C27_2 O12_3 1.429(4) .
C27_2 H27A_2 0.9900 .
C27_2 H27B_2 0.9900 .
N31_2 C32_2 1.324(5) .
N31_2 C36_2 1.340(4) .
C32_2 C33_2 1.389(5) .
C32_2 N32_2 1.398(4) .
N32_2 C38_2 1.362(5) .
N32_2 H32_2 0.8800 .
C33_2 C34_2 1.390(5) .
C33_2 H33A_2 0.9500 .
C34_2 C35_2 1.371(5) .
C34_2 H34A_2 0.9500 .
C35_2 C36_2 1.390(5) .
C35_2 C37_2 1.466(5) .
C36_2 H36A_2 0.9500 .
C38_2 O38_2 1.201(5) .
C38_2 C39_2 1.517(5) .
C39_2 H39A_2 0.9800 .
C39_2 H39B_2 0.9800 .
C39_2 H39C_2 0.9800 .
Br2_3 C11_3 1.897(5) .
C11_3 C12_3 1.390(4) 4_575
C11_3 C12_3 1.390(4) .
C12_3 C13_3 1.380(4) .
C12_3 O12_3 1.395(4) .
C13_3 C14_3 1.402(4) .
C14_3 C13_3 1.402(4) 4_575
C14_3 H14_3 0.9500 .
C31 C32 1.493(11) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 O32 1.250(8) .
C32 C33 1.427(14) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C41 C42 1.505(13) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 O42 1.267(11) .
C42 C43 1.438(16) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C51 C52 1.497(14) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 O52 1.264(11) .
C52 C53 1.433(16) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C61 C62 1.532(9) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C63 1.526(9) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.553(10) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.524(9) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.526(10) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 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
N32_2 H32_2 O12_1 0.88 2.03 2.903(4) 175.0 3_665
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_4
C12_1 C11_1 C12_1 O12_1 -179.6(3) 4_575 .
Br1_1 C11_1 C12_1 O12_1 -0.8(5) . .
C12_1 C11_1 C12_1 C13_1 0.3(7) 4_575 .
Br1_1 C11_1 C12_1 C13_1 179.1(3) . .
C11_1 C12_1 O12_1 C27_1 -100.1(4) . .
C13_1 C12_1 O12_1 C27_1 80.0(4) . .
C11_1 C12_1 C13_1 C14_1 -0.1(5) . .
O12_1 C12_1 C13_1 C14_1 179.8(3) . .
C11_1 C12_1 C13_1 C21_1 178.0(3) . .
O12_1 C12_1 C13_1 C21_1 -2.1(5) . .
C12_1 C13_1 C14_1 C13_1 -0.1(6) . 4_575
C21_1 C13_1 C14_1 C13_1 -178.1(3) . 4_575
C14_1 C13_1 C21_1 C15_2 90.8(4) . .
C12_1 C13_1 C21_1 C15_2 -87.2(3) . .
C14_1 C13_1 C21_1 C22_1 -35.6(4) . .
C12_1 C13_1 C21_1 C22_1 146.4(3) . .
C15_2 C21_1 C22_1 C23_1 170.6(3) . .
C13_1 C21_1 C22_1 C23_1 -66.6(3) . .
C21_1 C22_1 C23_1 C24_1 177.3(3) . .
C22_1 C23_1 C24_1 C25_1 -179.2(4) . .
C23_1 C24_1 C25_1 C26_1 180.0(5) . .
C12_1 O12_1 C27_1 O16_2 -93.3(3) . .
C16_2 C11_2 C12_2 O12_2 -174.7(3) . .
C17_2 C11_2 C12_2 O12_2 7.9(4) . .
C16_2 C11_2 C12_2 C13_2 2.9(4) . .
C17_2 C11_2 C12_2 C13_2 -174.5(3) . .
C11_2 C12_2 O12_2 C27_2 -100.2(3) . .
C13_2 C12_2 O12_2 C27_2 82.3(4) . .
O12_2 C12_2 C13_2 C14_2 176.8(3) . .
C11_2 C12_2 C13_2 C14_2 -0.7(4) . .
O12_2 C12_2 C13_2 C21_2 -5.6(4) . .
C11_2 C12_2 C13_2 C21_2 176.8(3) . .
C12_2 C13_2 C14_2 C15_2 -1.7(4) . .
C21_2 C13_2 C14_2 C15_2 -179.2(3) . .
C13_2 C14_2 C15_2 C16_2 1.9(4) . .
C13_2 C14_2 C15_2 C21_1 178.1(3) . .
C13_1 C21_1 C15_2 C16_2 83.0(3) . .
C22_1 C21_1 C15_2 C16_2 -151.7(3) . .
C13_1 C21_1 C15_2 C14_2 -93.0(3) . .
C22_1 C21_1 C15_2 C14_2 32.2(4) . .
C14_2 C15_2 C16_2 C11_2 0.5(4) . .
C21_1 C15_2 C16_2 C11_2 -175.8(3) . .
C14_2 C15_2 C16_2 O16_2 -177.2(2) . .
C21_1 C15_2 C16_2 O16_2 6.5(4) . .
C12_2 C11_2 C16_2 C15_2 -2.8(4) . .
C17_2 C11_2 C16_2 C15_2 174.6(3) . .
C12_2 C11_2 C16_2 O16_2 174.9(2) . .
C17_2 C11_2 C16_2 O16_2 -7.6(4) . .
O12_1 C27_1 O16_2 C16_2 94.3(3) . .
C15_2 C16_2 O16_2 C27_1 -84.2(3) . .
C11_2 C16_2 O16_2 C27_1 98.0(3) . .
C14_2 C13_2 C21_2 C22A_2 -32.0(4) . .
C12_2 C13_2 C21_2 C22A_2 150.6(3) . .
C14_2 C13_2 C21_2 C13_3 94.4(3) . .
C12_2 C13_2 C21_2 C13_3 -83.1(3) . .
C13_2 C21_2 C22A_2 C23A_2 -173.8(3) . .
C13_3 C21_2 C22A_2 C23A_2 62.9(4) . .
C21_2 C22A_2 C23A_2 C24A_2 -178.9(3) . .
C22A_2 C23A_2 C24A_2 C25A_2 -179.6(4) . .
C23A_2 C24A_2 C25A_2 C26A_2 177.9(5) . .
C23B_2 C24B_2 C25B_2 C26B_2 -176.4(14) . .
C12_2 O12_2 C27_2 O12_3 -93.7(3) . .
C36_2 N31_2 C32_2 C33_2 -2.1(6) . .
C36_2 N31_2 C32_2 N32_2 176.5(3) . .
N31_2 C32_2 N32_2 C38_2 -162.3(4) . .
C33_2 C32_2 N32_2 C38_2 16.3(7) . .
N31_2 C32_2 C33_2 C34_2 0.7(6) . .
N32_2 C32_2 C33_2 C34_2 -177.7(4) . .
C32_2 C33_2 C34_2 C35_2 1.6(6) . .
C33_2 C34_2 C35_2 C36_2 -2.4(6) . .
C33_2 C34_2 C35_2 C37_2 175.4(4) . .
C32_2 N31_2 C36_2 C35_2 1.2(5) . .
C34_2 C35_2 C36_2 N31_2 1.1(5) . .
C37_2 C35_2 C36_2 N31_2 -176.8(3) . .
C32_2 N32_2 C38_2 O38_2 -12.8(7) . .
C32_2 N32_2 C38_2 C39_2 167.5(4) . .
C12_3 C11_3 C12_3 C13_3 4.7(7) 4_575 .
Br2_3 C11_3 C12_3 C13_3 -178.1(3) . .
C12_3 C11_3 C12_3 O12_3 -178.2(3) 4_575 .
Br2_3 C11_3 C12_3 O12_3 -1.0(5) . .
C13_3 C12_3 O12_3 C27_2 -80.4(4) . .
C11_3 C12_3 O12_3 C27_2 102.5(4) . .
O12_2 C27_2 O12_3 C12_3 92.9(3) . .
C11_3 C12_3 C13_3 C14_3 -2.7(5) . .
O12_3 C12_3 C13_3 C14_3 -179.7(3) . .
C11_3 C12_3 C13_3 C21_2 -179.5(3) . .
O12_3 C12_3 C13_3 C21_2 3.4(4) . .
C13_2 C21_2 C13_3 C12_3 87.2(3) . .
C22A_2 C21_2 C13_3 C12_3 -146.8(3) . .
C13_2 C21_2 C13_3 C14_3 -89.6(3) . .
C22A_2 C21_2 C13_3 C14_3 36.4(4) . .
C12_3 C13_3 C14_3 C13_3 0.7(6) . 4_575
C21_2 C13_3 C14_3 C13_3 177.5(2) . 4_575
C61 C62 C63 C64 122.5(17) . .
C62 C63 C64 C65 145.1(15) . .
C63 C64 C65 C66 149(2) . .
