# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/
 
data_als5a
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 4,6,10,12,16,18,22,24-Octahydroxy-2,8,14,20-(tetraethyl)calix[4]arene
;
_chemical_name_common             resorcarene 
_chemical_melting_point           ?
_chemical_formula_moiety          'C78 H80 Br N O31.63'
_chemical_formula_sum
 'C78 H80 Br N O31.63'
_chemical_formula_weight          1617.34
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Br'  'Br'  -0.2901   2.4595
 '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'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 
_symmetry_cell_setting            tetragonal
_symmetry_space_group_name_H-M    I41/a 
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y+1/2, z'
 '-y+3/4, x+1/4, z+1/4'
 'y+1/4, -x+1/4, z+1/4'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1, z+1/2'
 '-y+5/4, x+3/4, z+3/4'
 'y+3/4, -x+3/4, z+3/4'
 '-x, -y, -z'
 'x, y-1/2, -z'
 'y-3/4, -x-1/4, -z-1/4'
 '-y-1/4, x-1/4, -z-1/4'
 '-x+1/2, -y+1/2, -z+1/2'
 'x+1/2, y, -z+1/2'
 'y-1/4, -x+1/4, -z+1/4'
 '-y+1/4, x+1/4, -z+1/4'
 
_cell_length_a                    20.2620(5)
_cell_length_b                    20.2620(5)
_cell_length_c                    43.1040(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      17696.3(7)
_cell_formula_units_Z             8
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       3.00
_cell_measurement_theta_max       24.72
 
_exptl_crystal_description        bloc
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.4
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.25
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.214
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              6744
_exptl_absorpt_coefficient_mu     0.542
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Kappa CCD'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             58029
_diffrn_reflns_av_R_equivalents   0.0525
_diffrn_reflns_av_sigmaI/netI     0.0237
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -50
_diffrn_reflns_limit_l_max        50
_diffrn_reflns_theta_min          3.00
_diffrn_reflns_theta_max          24.72
_reflns_number_total              7537
_reflns_number_gt                 5042
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+28.1045P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7537
_refine_ls_number_parameters      590
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0809
_refine_ls_R_factor_gt            0.0539
_refine_ls_wR_factor_ref          0.1800
_refine_ls_wR_factor_gt           0.1598
_refine_ls_goodness_of_fit_ref    1.106
_refine_ls_restrained_S_all       1.106
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.001
 
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 Br 0.5000 0.2500 -0.059248(10) 0.03074(17) Uani 1 2 d S . .
O13 O 0.5000 0.2500 0.3080(6) 0.126(9) Uiso 0.30 2 d SP . .
O14 O 0.4654(19) 0.2283(18) 0.3240(9) 0.138(12) Uiso 0.16 1 d P . .
O1A O 0.32627(12) 0.41771(12) 0.06976(6) 0.0266(6) Uani 1 1 d . . .
H1A H 0.3276 0.4366 0.0865 0.040 Uiso 1 1 d R . .
O1B O 0.32619(12) 0.41755(12) 0.17996(6) 0.0284(6) Uani 1 1 d . . .
H1B H 0.3274 0.4340 0.1626 0.043 Uiso 1 1 d R . .
O2A O 0.55116(12) 0.48734(12) 0.07070(6) 0.0298(6) Uani 1 1 d . . .
H2A H 0.5868 0.4687 0.0686 0.045 Uiso 1 1 d R . .
O2B O 0.55091(12) 0.48816(12) 0.17910(7) 0.0338(7) Uani 1 1 d . . .
H2B H 0.5869 0.4706 0.1818 0.051 Uiso 1 1 d R . .
O3A O 0.66887(12) 0.42318(12) 0.07083(6) 0.0287(6) Uani 1 1 d . . .
H3A H 0.6872 0.4209 0.0878 0.043 Uiso 1 1 d R . .
O3B O 0.66980(12) 0.42353(12) 0.17881(6) 0.0294(6) Uani 1 1 d . . .
H3B H 0.6921 0.4218 0.1630 0.044 Uiso 1 1 d R . .
O4A O 0.73716(12) 0.19975(12) 0.07162(6) 0.0311(7) Uani 1 1 d . . .
H4A H 0.7195 0.1636 0.0696 0.047 Uiso 1 1 d R . .
O4B O 0.73763(12) 0.19990(12) 0.17782(6) 0.0312(6) Uani 1 1 d . . .
H4B H 0.7185 0.1643 0.1789 0.047 Uiso 1 1 d R . .
O5 O 0.31240(10) 0.47869(10) 0.12507(7) 0.0281(5) Uani 1 1 d . . .
O6 O 0.73958(11) 0.43282(11) 0.12465(7) 0.0354(5) Uani 1 1 d . . .
O7A O 0.4565(3) 0.3889(3) -0.09478(14) 0.0391(14) Uani 0.50 1 d P . .
O7B O 0.4979(3) 0.3978(3) -0.09394(13) 0.0358(13) Uani 0.50 1 d P . .
O8A O 0.6376(3) 0.2931(3) -0.09488(14) 0.0395(14) Uani 0.50 1 d P . .
O8B O 0.6468(3) 0.2519(3) -0.09441(14) 0.0382(13) Uani 0.50 1 d P . .
O9 O 0.38083(15) 0.58763(13) 0.12484(9) 0.0584(7) Uani 1 1 d . . .
O10 O 0.84922(19) 0.3570(2) 0.12486(12) 0.0667(10) Uani 0.80 1 d P . .
O10A O 0.9739(14) 0.3870(9) 0.1587(5) 0.105(9) Uani 0.20 1 d P . .
O11 O 0.81417(19) 0.21732(17) 0.12468(10) 0.0613(9) Uani 0.80 1 d P . .
O11A O 0.8631(9) 0.2220(16) 0.1588(5) 0.125(11) Uani 0.20 1 d P . .
O12A O 0.5000 0.2500 0.06779(10) 0.0396(11) Uani 0.70 2 d SP . .
O12B O 0.5000 0.2500 0.1815(2) 0.034(2) Uani 0.30 2 d SP . .
C1A C 0.34341(16) 0.33469(16) 0.01775(8) 0.0201(8) Uani 1 1 d . . .
H1A H 0.3025 0.3569 0.0239 0.024 Uiso 1 1 d R . .
C1B C 0.34321(17) 0.33480(17) 0.23173(8) 0.0210(8) Uani 1 1 d . . .
H1B H 0.3023 0.3572 0.2257 0.025 Uiso 1 1 d R . .
C2A C 0.39988(17) 0.37529(16) 0.03153(8) 0.0175(8) Uani 1 1 d . . .
C2B C 0.39939(17) 0.37475(16) 0.21783(9) 0.0204(8) Uani 1 1 d . . .
C3A C 0.38883(18) 0.41530(17) 0.05727(8) 0.0212(8) Uani 1 1 d . . .
C3B C 0.38884(16) 0.41545(17) 0.19227(9) 0.0206(8) Uani 1 1 d . . .
C4A C 0.43994(18) 0.45216(16) 0.07030(9) 0.0219(8) Uani 1 1 d . . .
H4A H 0.4320 0.4790 0.0874 0.026 Uiso 1 1 d R . .
C4B C 0.43941(17) 0.45238(17) 0.17956(9) 0.0220(8) Uani 1 1 d . . .
H4B H 0.4313 0.4785 0.1622 0.026 Uiso 1 1 d R . .
C5A C 0.50250(16) 0.44945(16) 0.05741(8) 0.0185(8) Uani 1 1 d . . .
C5B C 0.50171(18) 0.44965(17) 0.19218(9) 0.0233(8) Uani 1 1 d . . .
C6A C 0.51578(17) 0.40982(16) 0.03161(8) 0.0180(8) Uani 1 1 d . . .
C6B C 0.51577(17) 0.40953(16) 0.21764(8) 0.0206(8) Uani 1 1 d . . .
C7A C 0.46326(16) 0.37285(16) 0.01957(8) 0.0164(7) Uani 1 1 d . . .
H7A H 0.4714 0.3457 0.0026 0.020 Uiso 1 1 d R . .
C7B C 0.46418(18) 0.37297(16) 0.22959(9) 0.0222(8) Uani 1 1 d . . .
H7B H 0.4729 0.3447 0.2461 0.027 Uiso 1 1 d R . .
C8A C 0.58540(16) 0.40721(16) 0.01772(8) 0.0184(8) Uani 1 1 d . . .
H8A H 0.6075 0.4481 0.0241 0.022 Uiso 1 1 d R . .
C8B C 0.58505(17) 0.40716(17) 0.23171(9) 0.0234(8) Uani 1 1 d . . .
H8B H 0.6071 0.4482 0.2256 0.028 Uiso 1 1 d R . .
C9A C 0.62487(16) 0.35098(17) 0.03171(8) 0.0186(8) Uani 1 1 d . . .
C9B C 0.62570(16) 0.35069(17) 0.21762(8) 0.0196(8) Uani 1 1 d . . .
C10B C 0.66596(17) 0.36155(18) 0.19191(9) 0.0226(9) Uani 1 1 d . . .
C10A C 0.66509(17) 0.36092(16) 0.05772(9) 0.0193(8) Uani 1 1 d . . .
C11B C 0.70284(17) 0.31020(18) 0.17896(9) 0.0237(9) Uani 1 1 d . . .
H11B H 0.7301 0.3181 0.1620 0.028 Uiso 1 1 d R . .
C11A C 0.70116(17) 0.31049(17) 0.07046(9) 0.0215(8) Uani 1 1 d . . .
H11A H 0.7268 0.3184 0.0880 0.026 Uiso 1 1 d R . .
C12B C 0.69951(17) 0.24771(16) 0.19167(8) 0.0201(8) Uani 1 1 d . . .
C12A C 0.69830(17) 0.24805(18) 0.05782(8) 0.0224(8) Uani 1 1 d . . .
C13B C 0.65981(17) 0.23440(17) 0.21740(8) 0.0205(8) Uani 1 1 d . . .
C13A C 0.65939(16) 0.23445(16) 0.03197(8) 0.0177(8) Uani 1 1 d . . .
C14B C 0.62311(16) 0.28713(16) 0.22939(9) 0.0185(8) Uani 1 1 d . . .
H14B H 0.5959 0.2789 0.2463 0.022 Uiso 1 1 d R . .
C14A C 0.62375(16) 0.28685(17) 0.01979(9) 0.0202(8) Uani 1 1 d . . .
H14A H 0.5967 0.2786 0.0028 0.024 Uiso 1 1 d R . .
C15B C 0.3434(2) 0.33297(19) 0.26736(9) 0.0306(9) Uani 1 1 d . . .
H15A H 0.3083 0.3042 0.2744 0.037 Uiso 1 1 d R . .
H15B H 0.3850 0.3143 0.2743 0.037 Uiso 1 1 d R . .
C15A C 0.34373(17) 0.33353(17) -0.01811(8) 0.0213(8) Uani 1 1 d . . .
H15C H 0.3851 0.3151 -0.0254 0.026 Uiso 1 1 d R . .
H15D H 0.3083 0.3053 -0.0254 0.026 Uiso 1 1 d R . .
C16B C 0.3350(2) 0.40147(19) 0.28165(10) 0.0387(11) Uani 1 1 d . . .
H16A H 0.3720 0.4289 0.2764 0.058 Uiso 1 1 d R . .
H16B H 0.3323 0.3969 0.3038 0.058 Uiso 1 1 d R . .
H16C H 0.2952 0.4213 0.2740 0.058 Uiso 1 1 d R . .
C16A C 0.3345(2) 0.4014(2) -0.03179(10) 0.0359(10) Uani 1 1 d . . .
H16D H 0.2933 0.4195 -0.0249 0.054 Uiso 1 1 d R . .
H16E H 0.3347 0.3988 -0.0540 0.054 Uiso 1 1 d R . .
H16F H 0.3700 0.4291 -0.0250 0.054 Uiso 1 1 d R . .
C17B C 0.58415(19) 0.40603(19) 0.26739(8) 0.0275(9) Uani 1 1 d . . .
H17A H 0.5560 0.4414 0.2748 0.033 Uiso 1 1 d R . .
H17B H 0.5656 0.3646 0.2745 0.033 Uiso 1 1 d R . .
C17A C 0.58458(18) 0.40745(18) -0.01801(8) 0.0254(9) Uani 1 1 d . . .
H17C H 0.5663 0.3660 -0.0253 0.030 Uiso 1 1 d R . .
H17D H 0.5560 0.4427 -0.0252 0.030 Uiso 1 1 d R . .
C18B C 0.6520(2) 0.4148(2) 0.28128(11) 0.0452(12) Uani 1 1 d . . .
H18A H 0.6796 0.3790 0.2747 0.068 Uiso 1 1 d R . .
H18B H 0.6492 0.4150 0.3035 0.068 Uiso 1 1 d R . .
H18C H 0.6706 0.4558 0.2743 0.068 Uiso 1 1 d R . .
C18A C 0.65340(18) 0.4162(2) -0.03172(9) 0.0327(10) Uani 1 1 d . . .
H18D H 0.6722 0.4567 -0.0242 0.049 Uiso 1 1 d R . .
H18E H 0.6499 0.4179 -0.0539 0.049 Uiso 1 1 d R . .
H18F H 0.6811 0.3799 -0.0258 0.049 Uiso 1 1 d R . .
N1A N 0.5000 0.2500 0.13126(14) 0.0229(11) Uani 0.70 2 d SP . .
C20 C 0.3930(2) 0.3065(3) 0.12570(16) 0.0457(12) Uani 0.75 1 d P . .
C21 C 0.4439(3) 0.1420(2) 0.12422(16) 0.0447(12) Uani 0.75 1 d P . .
C22 C 0.4744(11) 0.1947(9) 0.1482(4) 0.053(5) Uani 0.25 1 d P . .
C23 C 0.4265(8) 0.2307(10) 0.1372(4) 0.055(5) Uani 0.30 1 d P . .
C24 C 0.4754(9) 0.3208(7) 0.1379(3) 0.041(4) Uani 0.30 1 d P . .
C26 C 0.4441(14) 0.2764(15) 0.1485(6) 0.068(8) Uani 0.20 1 d P . .
C25 C 0.4292(13) 0.2218(13) 0.1114(6) 0.031(6) Uiso 0.15 1 d P . .
C27 C 0.4860(19) 0.3241(19) 0.1124(9) 0.061(10) Uiso 0.15 1 d P . .
C28 C 0.4452(14) 0.2759(14) 0.1014(7) 0.043(7) Uiso 0.15 1 d P . .
N1B N 0.5000 0.2500 0.1166(3) 0.013(3) Uiso 0.30 2 d SP . .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Br1 0.0292(3) 0.0282(3) 0.0349(3) 0.000 0.000 0.0000(2)
O1A 0.0232(14) 0.0271(14) 0.0295(15) -0.0112(11) 0.0100(12) -0.0039(11)
O1B 0.0204(14) 0.0276(15) 0.0373(16) 0.0067(12) -0.0060(12) 0.0004(11)
O2A 0.0208(14) 0.0216(14) 0.0470(17) -0.0109(13) -0.0048(12) -0.0036(11)
O2B 0.0214(15) 0.0278(15) 0.0521(18) 0.0147(14) 0.0039(13) -0.0020(12)
O3A 0.0314(15) 0.0197(14) 0.0350(16) -0.0080(12) -0.0065(12) -0.0008(11)
O3B 0.0290(15) 0.0244(15) 0.0348(16) 0.0120(12) 0.0084(12) 0.0015(11)
O4A 0.0322(16) 0.0204(14) 0.0407(16) 0.0038(12) -0.0149(13) 0.0022(12)
O4B 0.0266(15) 0.0220(14) 0.0450(17) -0.0038(12) 0.0094(13) 0.0044(11)
O5 0.0256(11) 0.0286(11) 0.0302(11) -0.0034(12) 0.0016(13) 0.0060(8)
O6 0.0444(13) 0.0264(11) 0.0352(12) 0.0000(14) 0.0023(14) -0.0089(10)
O7A 0.043(3) 0.039(3) 0.035(3) 0.000(2) -0.008(3) 0.004(3)
O7B 0.048(4) 0.027(3) 0.032(3) -0.001(2) -0.002(3) -0.004(3)
O8A 0.038(3) 0.045(3) 0.036(3) 0.002(3) -0.003(2) -0.009(3)
O8B 0.034(3) 0.044(3) 0.036(3) -0.001(3) -0.002(2) 0.003(3)
O9 0.0615(18) 0.0404(15) 0.0732(19) -0.0008(17) -0.0010(19) -0.0151(13)
O10 0.061(2) 0.064(2) 0.074(3) -0.001(3) -0.002(3) 0.0016(19)
O10A 0.21(3) 0.039(10) 0.072(13) -0.045(10) -0.032(15) 0.055(13)
O11 0.070(2) 0.052(2) 0.062(2) 0.000(2) 0.000(2) 0.0014(18)
O11A 0.043(11) 0.24(3) 0.088(16) -0.029(18) 0.047(11) -0.059(15)
O12A 0.050(4) 0.041(4) 0.028(2) 0.000 0.000 0.006(3)
O12B 0.038(8) 0.039(8) 0.024(5) 0.000 0.000 -0.007(7)
C1A 0.0151(17) 0.0151(18) 0.030(2) -0.0014(17) -0.0025(15) 0.0016(14)
C1B 0.0233(19) 0.0165(18) 0.0233(19) -0.0004(16) -0.0005(15) 0.0002(15)
C2A 0.0197(18) 0.0157(18) 0.0170(18) 0.0039(14) -0.0025(15) 0.0014(14)
C2B 0.0204(19) 0.0123(18) 0.028(2) -0.0006(15) 0.0022(16) 0.0008(15)
C3A 0.028(2) 0.0150(18) 0.021(2) 0.0007(15) 0.0075(17) 0.0051(15)
C3B 0.0131(17) 0.0167(18) 0.032(2) -0.0041(16) 0.0014(16) -0.0004(14)
C4A 0.027(2) 0.0165(18) 0.022(2) -0.0059(15) -0.0030(16) 0.0026(15)
C4B 0.0225(19) 0.0188(19) 0.025(2) 0.0040(16) -0.0042(16) 0.0025(15)
C5A 0.0161(18) 0.0139(17) 0.0256(19) -0.0003(15) -0.0032(16) -0.0006(14)
C5B 0.025(2) 0.0172(19) 0.028(2) 0.0009(16) 0.0025(17) -0.0024(16)
C6A 0.0188(19) 0.0139(17) 0.0212(18) 0.0033(15) 0.0017(15) -0.0010(15)
C6B 0.0193(19) 0.0150(18) 0.027(2) -0.0020(16) -0.0005(16) 0.0038(15)
C7A 0.0153(17) 0.0162(17) 0.0178(18) 0.0008(14) -0.0002(15) 0.0020(14)
C7B 0.030(2) 0.0140(18) 0.023(2) 0.0025(15) 0.0002(17) 0.0032(15)
C8A 0.0160(18) 0.0178(18) 0.0213(18) -0.0032(15) 0.0003(16) -0.0003(14)
C8B 0.0192(19) 0.0155(18) 0.036(2) -0.0047(16) -0.0034(18) -0.0012(15)
C9A 0.0117(17) 0.0186(18) 0.0256(19) 0.0008(16) 0.0009(15) -0.0011(14)
C9B 0.0185(19) 0.0192(19) 0.0212(19) -0.0033(15) -0.0053(15) 0.0002(15)
C10B 0.0184(19) 0.025(2) 0.024(2) 0.0068(17) -0.0026(16) -0.0034(16)
C10A 0.0200(18) 0.0107(17) 0.027(2) 0.0009(15) 0.0032(16) 0.0003(14)
C11B 0.0193(19) 0.027(2) 0.025(2) -0.0022(17) 0.0031(16) -0.0019(16)
C11A 0.0212(19) 0.0226(19) 0.021(2) -0.0037(16) -0.0048(16) -0.0023(15)
C12B 0.0174(18) 0.0144(18) 0.028(2) -0.0033(16) -0.0034(16) -0.0008(15)
C12A 0.0189(19) 0.024(2) 0.024(2) 0.0042(17) -0.0013(16) 0.0020(16)
C13B 0.0198(19) 0.0177(19) 0.0241(19) 0.0016(16) -0.0050(16) -0.0017(15)
C13A 0.0142(17) 0.0160(18) 0.0229(19) 0.0025(15) 0.0010(15) -0.0040(14)
C14B 0.0199(18) 0.0139(17) 0.0218(19) 0.0007(15) -0.0012(15) -0.0018(14)
C14A 0.0145(18) 0.025(2) 0.0207(19) -0.0009(16) -0.0006(15) -0.0033(15)
C15B 0.032(2) 0.028(2) 0.031(2) -0.0027(19) 0.0047(18) -0.0032(17)
C15A 0.0221(19) 0.0213(19) 0.0204(18) 0.0009(16) -0.0084(15) -0.0041(15)
C16B 0.049(3) 0.029(2) 0.038(2) -0.015(2) 0.012(2) -0.003(2)
C16A 0.039(2) 0.035(2) 0.033(2) 0.0062(19) -0.007(2) -0.0023(19)
C17B 0.030(2) 0.028(2) 0.025(2) -0.0130(17) -0.0049(18) 0.0077(17)
C17A 0.025(2) 0.023(2) 0.028(2) 0.0017(16) 0.0013(18) 0.0017(16)
C18B 0.043(3) 0.050(3) 0.043(3) -0.013(2) -0.013(2) 0.007(2)
C18A 0.026(2) 0.043(2) 0.029(2) 0.0064(19) 0.0101(18) -0.0019(18)
N1A 0.024(3) 0.022(3) 0.023(3) 0.000 0.000 -0.002(2)
C20 0.037(3) 0.062(3) 0.038(2) 0.000(4) -0.005(3) 0.025(2)
C21 0.063(3) 0.034(3) 0.036(2) 0.002(3) 0.004(4) -0.027(2)
C22 0.074(13) 0.040(10) 0.046(10) 0.015(8) -0.012(10) -0.022(9)
C23 0.040(8) 0.083(13) 0.041(8) -0.017(8) 0.005(6) -0.033(8)
C24 0.078(11) 0.022(6) 0.023(6) 0.000(5) -0.004(6) 0.030(7)
C26 0.076(18) 0.08(2) 0.045(13) 0.029(14) 0.022(13) 0.032(16)
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Br1 C15A 4.004(4) . ?
Br1 C17A 4.034(4) . ?
Br1 N1A 8.212(6) . ?
O13 O14 1.08(4) 2_655 ?
O13 O14 1.08(4) . ?
O14 O14 1.66(8) 2_655 ?
O1A C3A 1.378(4) . ?
O1A H1A 0.8195 . ?
O1B C3B 1.376(4) . ?
O1B H1B 0.8203 . ?
O2A C5A 1.375(4) . ?
O2A H2A 0.8200 . ?
O2B C5B 1.386(4) . ?
O2B H2B 0.8200 . ?
O3A C10A 1.384(4) . ?
O3A H3A 0.8199 . ?
O3B C10B 1.379(4) . ?
O3B H3B 0.8199 . ?
O4A C12A 1.390(4) . ?
O4A H4A 0.8202 . ?
O4B C12B 1.375(4) . ?
O4B H4B 0.8200 . ?
O7A O7B 0.859(7) . ?
O8A O8B 0.855(7) . ?
O10A O11 1.75(2) 15_665 ?
O11 O10A 1.75(2) 16_645 ?
O11 O11A 1.78(2) . ?
O12A C28 1.90(3) 2_655 ?
O12A C28 1.90(3) . ?
O12A C7A 3.327(4) . ?
O12A C14A 3.335(4) . ?
O12B C22 1.89(2) . ?
O12B C22 1.89(2) 2_655 ?
O12B C26 1.90(3) . ?
O12B C26 1.90(3) 2_655 ?
C1A C2A 1.529(4) . ?
C1A C13A 1.530(5) 2_655 ?
C1A C15A 1.546(5) . ?
C1A H1A 0.9800 . ?
C1B C2B 1.520(5) . ?
C1B C13B 1.533(5) 2_655 ?
C1B C15B 1.536(5) . ?
C1B H1B 0.9799 . ?
C2A C7A 1.385(5) . ?
C2A C3A 1.392(5) . ?
C2B C3B 1.392(5) . ?
C2B C7B 1.408(5) . ?
C3A C4A 1.395(5) . ?
C3B C4B 1.382(5) . ?
C4A C5A 1.385(5) . ?
C4A H4A 0.9296 . ?
C4B C5B 1.376(5) . ?
C4B H4B 0.9302 . ?
C5A C6A 1.398(5) . ?
C5B C6B 1.395(5) . ?
C6A C7A 1.401(5) . ?
C6A C8A 1.534(5) . ?
C6B C7B 1.381(5) . ?
C6B C8B 1.530(5) . ?
C7A H7A 0.9301 . ?
C7B H7B 0.9304 . ?
C8A C9A 1.517(5) . ?
C8A C17A 1.540(5) . ?
C8A H8A 0.9800 . ?
C8B C9B 1.535(5) . ?
C8B C17B 1.538(5) . ?
C8B H8B 0.9800 . ?
C9A C14A 1.397(5) . ?
C9A C10A 1.400(5) . ?
C9B C14B 1.385(5) . ?
C9B C10B 1.393(5) . ?
C10B C11B 1.397(5) . ?
C10A C11A 1.371(5) . ?
C11B C12B 1.381(5) . ?
C11B H11B 0.9298 . ?
C11A C12A 1.379(5) . ?
C11A H11A 0.9298 . ?
C12B C13B 1.396(5) . ?
C12A C13A 1.392(5) . ?
C13B C14B 1.401(5) . ?
C13B C1B 1.533(5) 2_655 ?
C13A C14A 1.387(5) . ?
C13A C1A 1.530(5) 2_655 ?
C14B H14B 0.9301 . ?
C14A H14A 0.9301 . ?
C15B C16B 1.528(5) . ?
C15B H15A 0.9700 . ?
C15B H15B 0.9705 . ?
C15A C16A 1.507(5) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9699 . ?
C16B H16A 0.9599 . ?
C16B H16B 0.9600 . ?
C16B H16C 0.9604 . ?
C16A H16D 0.9599 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9599 . ?
C17B C18B 1.510(5) . ?
C17B H17A 0.9704 . ?
C17B H17B 0.9701 . ?
C17A C18A 1.525(5) . ?
C17A H17C 0.9699 . ?
C17A H17D 0.9700 . ?
C18B H18A 0.9600 . ?
C18B H18B 0.9600 . ?
C18B H18C 0.9601 . ?
C18A H18D 0.9601 . ?
C18A H18E 0.9601 . ?
C18A H18F 0.9599 . ?
N1A N1B 0.633(11) . ?
N1A C22 1.435(17) . ?
N1A C22 1.435(17) 2_655 ?
N1A C26 1.46(2) 2_655 ?
N1A C26 1.46(2) . ?
N1A C24 1.546(13) 2_655 ?
N1A C24 1.546(13) . ?
N1A C23 1.562(15) 2_655 ?
N1A C23 1.562(15) . ?
N1A C27 1.73(4) 2_655 ?
N1A C27 1.73(4) . ?
N1A C25 1.77(3) . ?
C20 C26 1.55(3) . ?
C20 C28 1.61(3) . ?
C20 C23 1.75(2) . ?
C20 C24 1.774(19) . ?
C20 C25 1.97(3) . ?
C20 C27 2.00(4) . ?
C21 C22 1.610(19) . ?
C21 C27 1.66(4) 2_655 ?
C21 C25 1.73(3) . ?
C21 C24 1.894(19) 2_655 ?
C21 C23 1.92(2) . ?
C22 C24 1.15(2) 2_655 ?
C22 C23 1.30(3) . ?
C22 C26 1.75(4) 2_655 ?
C22 C26 1.77(3) . ?
C22 C27 1.78(4) 2_655 ?
C22 N1B 1.84(2) . ?
C22 C25 1.91(3) . ?
C23 C26 1.11(3) . ?
C23 C25 1.13(3) . ?
C23 N1B 1.780(17) . ?
C23 C28 1.84(3) . ?
C24 C27 1.12(4) . ?
C24 C22 1.15(2) 2_655 ?
C24 C26 1.19(3) . ?
C24 N1B 1.776(14) . ?
C24 C21 1.894(19) 2_655 ?
C24 C28 1.92(3) . ?
C26 C22 1.75(4) 2_655 ?
C26 N1B 1.86(2) . ?
C26 C25 1.97(4) . ?
C26 C27 2.02(5) . ?
C26 C28 2.03(3) . ?
C25 C28 1.22(4) . ?
C25 N1B 1.56(3) . ?
C25 C27 1.95(4) 2_655 ?
C27 C28 1.37(4) . ?
C27 N1B 1.54(4) . ?
C27 C21 1.66(4) 2_655 ?
C27 C22 1.78(4) 2_655 ?
C27 C25 1.95(4) 2_655 ?
C28 N1B 1.39(3) . ?
N1B C28 1.39(3) 2_655 ?
N1B C27 1.54(4) 2_655 ?
N1B C25 1.56(3) 2_655 ?
N1B C24 1.776(14) 2_655 ?
N1B C23 1.780(17) 2_655 ?
N1B C22 1.84(2) 2_655 ?
 
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
C15A Br1 C17A 78.84(8) . . ?
C15A Br1 N1A 63.71(5) . . ?
C17A Br1 N1A 63.86(5) . . ?
O14 O13 O14 100(5) 2_655 . ?
O13 O14 O14 40(2) . 2_655 ?
C3A O1A H1A 109.4 . . ?
C3B O1B H1B 109.6 . . ?
C5A O2A H2A 109.1 . . ?
C5B O2B H2B 109.7 . . ?
C10A O3A H3A 109.7 . . ?
C10B O3B H3B 109.5 . . ?
C12A O4A H4A 109.6 . . ?
C12B O4B H4B 109.1 . . ?
O10A O11 O11A 111.2(6) 16_645 . ?
C28 O12A C28 80.6(17) 2_655 . ?
C28 O12A C7A 144.5(9) 2_655 . ?
C28 O12A C7A 98.0(9) . . ?
C28 O12A C14A 95.5(9) 2_655 . ?
C28 O12A C14A 148.3(9) . . ?
C7A O12A C14A 67.25(11) . . ?
C22 O12B C22 81.5(11) . 2_655 ?
C22 O12B C26 55.6(11) . . ?
C22 O12B C26 55.1(11) 2_655 . ?
C22 O12B C26 55.1(11) . 2_655 ?
C22 O12B C26 55.6(11) 2_655 2_655 ?
C26 O12B C26 82.7(15) . 2_655 ?
C2A C1A C13A 111.4(3) . 2_655 ?
C2A C1A C15A 113.2(3) . . ?
C13A C1A C15A 112.8(3) 2_655 . ?
C2A C1A H1A 106.3 . . ?
C13A C1A H1A 106.3 2_655 . ?
C15A C1A H1A 106.3 . . ?
C2B C1B C13B 111.0(3) . 2_655 ?
C2B C1B C15B 113.9(3) . . ?
C13B C1B C15B 112.4(3) 2_655 . ?
C2B C1B H1B 106.4 . . ?
C13B C1B H1B 106.4 2_655 . ?
C15B C1B H1B 106.3 . . ?
C7A C2A C3A 117.8(3) . . ?
C7A C2A C1A 122.0(3) . . ?
C3A C2A C1A 120.2(3) . . ?
C3B C2B C7B 116.3(3) . . ?
C3B C2B C1B 120.8(3) . . ?
C7B C2B C1B 122.9(3) . . ?
O1A C3A C2A 118.7(3) . . ?
O1A C3A C4A 120.4(3) . . ?
C2A C3A C4A 120.9(3) . . ?
O1B C3B C4B 120.9(3) . . ?
O1B C3B C2B 117.7(3) . . ?
C4B C3B C2B 121.4(3) . . ?
C5A C4A C3A 119.8(3) . . ?
C5A C4A H4A 119.9 . . ?
C3A C4A H4A 120.3 . . ?
C5B C4B C3B 120.1(3) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 119.7 . . ?
O2A C5A C4A 117.8(3) . . ?
O2A C5A C6A 120.9(3) . . ?
C4A C5A C6A 121.2(3) . . ?
C4B C5B O2B 118.5(3) . . ?
C4B C5B C6B 121.5(3) . . ?
O2B C5B C6B 120.1(3) . . ?
C5A C6A C7A 117.1(3) . . ?
C5A C6A C8A 120.5(3) . . ?
C7A C6A C8A 122.4(3) . . ?
C7B C6B C5B 116.8(3) . . ?
C7B C6B C8B 122.0(3) . . ?
C5B C6B C8B 121.2(3) . . ?
C2A C7A C6A 123.2(3) . . ?
C2A C7A O12A 90.1(2) . . ?
C6A C7A O12A 89.9(2) . . ?
C2A C7A H7A 118.5 . . ?
C6A C7A H7A 118.3 . . ?
O12A C7A H7A 90.5 . . ?
C6B C7B C2B 123.9(3) . . ?
C6B C7B H7B 118.1 . . ?
C2B C7B H7B 117.9 . . ?
C9A C8A C6A 110.8(3) . . ?
C9A C8A C17A 113.9(3) . . ?
C6A C8A C17A 112.4(3) . . ?
C9A C8A H8A 106.4 . . ?
C6A C8A H8A 106.4 . . ?
C17A C8A H8A 106.3 . . ?
C6B C8B C9B 111.0(3) . . ?
C6B C8B C17B 112.7(3) . . ?
C9B C8B C17B 113.0(3) . . ?
C6B C8B H8B 106.5 . . ?
C9B C8B H8B 106.4 . . ?
C17B C8B H8B 106.7 . . ?
C14A C9A C10A 115.9(3) . . ?
C14A C9A C8A 122.9(3) . . ?
C10A C9A C8A 121.1(3) . . ?
C14B C9B C10B 117.4(3) . . ?
C14B C9B C8B 121.9(3) . . ?
C10B C9B C8B 120.7(3) . . ?
O3B C10B C9B 120.2(3) . . ?
O3B C10B C11B 119.0(3) . . ?
C9B C10B C11B 120.9(3) . . ?
C11A C10A O3A 119.1(3) . . ?
C11A C10A C9A 121.6(3) . . ?
O3A C10A C9A 119.3(3) . . ?
C12B C11B C10B 119.9(4) . . ?
C12B C11B H11B 119.8 . . ?
C10B C11B H11B 120.3 . . ?
C10A C11A C12A 120.2(3) . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A H11A 120.1 . . ?
O4B C12B C11B 116.5(3) . . ?
O4B C12B C13B 122.2(3) . . ?
C11B C12B C13B 121.4(3) . . ?
C11A C12A O4A 117.0(3) . . ?
C11A C12A C13A 121.4(3) . . ?
O4A C12A C13A 121.6(3) . . ?
C12B C13B C14B 116.8(3) . . ?
C12B C13B C1B 121.3(3) . 2_655 ?
C14B C13B C1B 121.9(3) . 2_655 ?
C14A C13A C12A 116.5(3) . . ?
C14A C13A C1A 122.0(3) . 2_655 ?
C12A C13A C1A 121.5(3) . 2_655 ?
C9B C14B C13B 123.6(3) . . ?
C9B C14B H14B 118.5 . . ?
C13B C14B H14B 117.9 . . ?
C13A C14A C9A 124.3(3) . . ?
C13A C14A O12A 89.2(2) . . ?
C9A C14A O12A 89.6(2) . . ?
C13A C14A H14A 117.9 . . ?
C9A C14A H14A 117.8 . . ?
O12A C14A H14A 90.3 . . ?
C16B C15B C1B 112.4(3) . . ?
C16B C15B H15A 109.6 . . ?
C1B C15B H15A 109.1 . . ?
C16B C15B H15B 109.0 . . ?
C1B C15B H15B 108.8 . . ?
H15A C15B H15B 107.7 . . ?
C16A C15A C1A 112.1(3) . . ?
C16A C15A Br1 108.1(2) . . ?
C1A C15A Br1 116.9(2) . . ?
C16A C15A H15C 109.4 . . ?
C1A C15A H15C 109.4 . . ?
Br1 C15A H15C 8.3 . . ?
C16A C15A H15D 108.6 . . ?
C1A C15A H15D 109.2 . . ?
Br1 C15A H15D 101.2 . . ?
H15C C15A H15D 107.9 . . ?
C15B C16B H16A 110.1 . . ?
C15B C16B H16B 108.6 . . ?
H16A C16B H16B 109.5 . . ?
C15B C16B H16C 109.6 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C15A C16A H16D 109.7 . . ?
C15A C16A H16E 110.0 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 108.8 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C18B C17B C8B 112.6(3) . . ?
C18B C17B H17A 108.5 . . ?
C8B C17B H17A 109.1 . . ?
C18B C17B H17B 109.3 . . ?
C8B C17B H17B 109.5 . . ?
H17A C17B H17B 107.8 . . ?
C18A C17A C8A 112.2(3) . . ?
C18A C17A Br1 108.1(2) . . ?
C8A C17A Br1 116.3(2) . . ?
C18A C17A H17C 109.0 . . ?
C8A C17A H17C 109.0 . . ?
Br1 C17A H17C 8.3 . . ?
C18A C17A H17D 109.7 . . ?
C8A C17A H17D 109.1 . . ?
Br1 C17A H17D 100.8 . . ?
H17C C17A H17D 107.8 . . ?
C17B C18B H18A 108.8 . . ?
C17B C18B H18B 110.0 . . ?
H18A C18B H18B 109.5 . . ?
C17B C18B H18C 109.6 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C17A C18A H18D 109.4 . . ?
C17A C18A H18E 108.9 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 110.1 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N1B N1A C22 120.7(8) . . ?
N1B N1A C22 120.7(8) . 2_655 ?
C22 N1A C22 118.7(16) . 2_655 ?
N1B N1A C26 120.7(10) . 2_655 ?
C22 N1A C26 74.5(16) . 2_655 ?
C22 N1A C26 75.3(15) 2_655 2_655 ?
N1B N1A C26 120.7(10) . . ?
C22 N1A C26 75.3(15) . . ?
C22 N1A C26 74.5(16) 2_655 . ?
C26 N1A C26 119(2) 2_655 . ?
N1B N1A C24 100.7(6) . 2_655 ?
C22 N1A C24 45.4(10) . 2_655 ?
C22 N1A C24 120.9(11) 2_655 2_655 ?
C26 N1A C24 46.6(13) 2_655 2_655 ?
C26 N1A C24 119.8(12) . 2_655 ?
N1B N1A C24 100.7(6) . . ?
C22 N1A C24 120.9(11) . . ?
C22 N1A C24 45.4(10) 2_655 . ?
C26 N1A C24 119.8(12) 2_655 . ?
C26 N1A C24 46.6(13) . . ?
C24 N1A C24 158.6(12) 2_655 . ?
N1B N1A C23 99.5(7) . 2_655 ?
C22 N1A C23 117.1(11) . 2_655 ?
C22 N1A C23 51.4(10) 2_655 2_655 ?
C26 N1A C23 42.8(13) 2_655 2_655 ?
C26 N1A C23 124.4(15) . 2_655 ?
C24 N1A C23 83.9(11) 2_655 2_655 ?
C24 N1A C23 92.6(11) . 2_655 ?
N1B N1A C23 99.5(7) . . ?
C22 N1A C23 51.4(10) . . ?
C22 N1A C23 117.1(11) 2_655 . ?
C26 N1A C23 124.4(15) 2_655 . ?
C26 N1A C23 42.8(13) . . ?
C24 N1A C23 92.6(11) 2_655 . ?
C24 N1A C23 83.9(11) . . ?
C23 N1A C23 161.0(13) 2_655 . ?
N1B N1A C27 62.0(13) . 2_655 ?
C22 N1A C27 67.7(15) . 2_655 ?
C22 N1A C27 149.0(15) 2_655 2_655 ?
C26 N1A C27 78.1(16) 2_655 2_655 ?
C26 N1A C27 133.3(19) . 2_655 ?
C24 N1A C27 39.5(12) 2_655 2_655 ?
C24 N1A C27 161.0(16) . 2_655 ?
C23 N1A C27 98.0(12) 2_655 2_655 ?
C23 N1A C27 90.9(12) . 2_655 ?
N1B N1A C27 62.0(13) . . ?
C22 N1A C27 149.0(15) . . ?
C22 N1A C27 67.7(15) 2_655 . ?
C26 N1A C27 133.3(19) 2_655 . ?
C26 N1A C27 78.1(16) . . ?
C24 N1A C27 161.0(16) 2_655 . ?
C24 N1A C27 39.5(12) . . ?
C23 N1A C27 90.9(12) 2_655 . ?
C23 N1A C27 98.0(12) . . ?
C27 N1A C27 124(3) 2_655 . ?
N1B N1A C25 60.9(9) . . ?
C22 N1A C25 72.6(11) . . ?
C22 N1A C25 142.5(13) 2_655 . ?
C26 N1A C25 139.5(15) 2_655 . ?
C26 N1A C25 74.7(16) . . ?
C24 N1A C25 92.9(9) 2_655 . ?
C24 N1A C25 97.4(9) . . ?
C23 N1A C25 159.4(13) 2_655 . ?
C23 N1A C25 39.2(9) . . ?
C27 N1A C25 67.9(15) 2_655 . ?
C27 N1A C25 85.4(15) . . ?
C26 C20 C28 79.9(12) . . ?
C26 C20 C23 38.5(12) . . ?
C28 C20 C23 66.1(11) . . ?
C26 C20 C24 41.3(12) . . ?
C28 C20 C24 68.9(11) . . ?
C23 C20 C24 72.3(6) . . ?
C26 C20 C25 66.9(13) . . ?
C28 C20 C25 38.3(12) . . ?
C23 C20 C25 34.9(8) . . ?
C24 C20 C25 83.4(10) . . ?
C26 C20 C27 67.9(15) . . ?
C28 C20 C27 42.8(14) . . ?
C23 C20 C27 82.7(14) . . ?
C24 C20 C27 33.9(11) . . ?
C25 C20 C27 73.5(12) . . ?
C22 C21 C27 66.1(15) . 2_655 ?
C22 C21 C25 69.8(11) . . ?
C27 C21 C25 70.4(14) 2_655 . ?
C22 C21 C24 37.4(8) . 2_655 ?
C27 C21 C24 36.0(13) 2_655 2_655 ?
C25 C21 C24 83.0(11) . 2_655 ?
C22 C21 C23 42.3(8) . . ?
C27 C21 C23 82.0(16) 2_655 . ?
C25 C21 C23 35.7(9) . . ?
C24 C21 C23 72.3(5) 2_655 . ?
C24 C22 C23 132.0(17) 2_655 . ?
C24 C22 N1A 72.4(12) 2_655 . ?
C23 C22 N1A 69.3(11) . . ?
C24 C22 C21 84.8(16) 2_655 . ?
C23 C22 C21 81.4(13) . . ?
N1A C22 C21 109.1(12) . . ?
C24 C22 C26 42.5(12) 2_655 2_655 ?
C23 C22 C26 121.2(17) . 2_655 ?
N1A C22 C26 53.3(12) . 2_655 ?
C21 C22 C26 126.0(17) . 2_655 ?
C24 C22 C26 124.4(18) 2_655 . ?
C23 C22 C26 38.6(12) . . ?
N1A C22 C26 52.9(11) . . ?
C21 C22 C26 119.5(17) . . ?
C26 C22 C26 90.8(15) 2_655 . ?
C24 C22 C27 37.8(15) 2_655 2_655 ?
C23 C22 C27 98.1(17) . 2_655 ?
N1A C22 C27 64.1(14) . 2_655 ?
C21 C22 C27 58.2(14) . 2_655 ?
C26 C22 C27 69.7(16) 2_655 2_655 ?
C26 C22 C27 111.3(18) . 2_655 ?
C24 C22 N1B 68.4(11) 2_655 . ?
C23 C22 N1B 66.4(10) . . ?
N1A C22 N1B 17.2(3) . . ?
C21 C22 N1B 92.0(10) . . ?
C26 C22 N1B 62.4(12) 2_655 . ?
C26 C22 N1B 62.1(10) . . ?
C27 C22 N1B 50.3(14) 2_655 . ?
C24 C22 O12B 102.3(15) 2_655 . ?
C23 C22 O12B 98.5(15) . . ?
N1A C22 O12B 79.9(9) . . ?
C21 C22 O12B 170.0(13) . . ?
C26 C22 O12B 62.5(10) 2_655 . ?
C26 C22 O12B 62.3(13) . . ?
C27 C22 O12B 131.3(16) 2_655 . ?
N1B C22 O12B 97.2(9) . . ?
C24 C22 C25 100.3(15) 2_655 . ?
C23 C22 C25 35.1(11) . . ?
N1A C22 C25 61.7(10) . . ?
C21 C22 C25 58.2(10) . . ?
C26 C22 C25 111.1(16) 2_655 . ?
C26 C22 C25 64.6(14) . . ?
C27 C22 C25 63.7(15) 2_655 . ?
N1B C22 C25 49.0(9) . . ?
O12B C22 C25 126.2(13) . . ?
C26 C23 C25 123(3) . . ?
C26 C23 C22 93.9(18) . . ?
C25 C23 C22 103(2) . . ?
C26 C23 N1A 63.5(15) . . ?
C25 C23 N1A 80.2(18) . . ?
C22 C23 N1A 59.3(10) . . ?
C26 C23 C20 61.0(17) . . ?
C25 C23 C20 83.1(19) . . ?
C22 C23 C20 151.9(15) . . ?
N1A C23 C20 95.9(10) . . ?
C26 C23 N1B 76.4(15) . . ?
C25 C23 N1B 60.0(17) . . ?
C22 C23 N1B 71.4(11) . . ?
N1A C23 N1B 20.6(4) . . ?
C20 C23 N1B 89.4(9) . . ?
C26 C23 C28 83.4(17) . . ?
C25 C23 C28 40.5(18) . . ?
C22 C23 C28 115.5(17) . . ?
N1A C23 C28 62.5(11) . . ?
C20 C23 C28 53.4(11) . . ?
N1B C23 C28 45.2(10) . . ?
C26 C23 C21 149(2) . . ?
C25 C23 C21 63.4(17) . . ?
C22 C23 C21 56.2(12) . . ?
N1A C23 C21 90.6(10) . . ?
C20 C23 C21 144.2(10) . . ?
N1B C23 C21 84.5(8) . . ?
C28 C23 C21 100.5(12) . . ?
C27 C24 C22 103(3) . 2_655 ?
C27 C24 C26 122(3) . . ?
C22 C24 C26 96.6(17) 2_655 . ?
C27 C24 N1A 79(2) . . ?
C22 C24 N1A 62.2(10) 2_655 . ?
C26 C24 N1A 62.7(13) . . ?
C27 C24 C20 84(2) . . ?
C22 C24 C20 154.0(15) 2_655 . ?
C26 C24 C20 59.3(15) . . ?
N1A C24 C20 95.5(9) . . ?
C27 C24 N1B 59(2) . . ?
C22 C24 N1B 74.5(11) 2_655 . ?
C26 C24 N1B 74.8(14) . . ?
N1A C24 N1B 20.5(3) . . ?
C20 C24 N1B 88.7(7) . . ?
C27 C24 C21 60(2) . 2_655 ?
C22 C24 C21 57.8(13) 2_655 2_655 ?
C26 C24 C21 151.4(16) . 2_655 ?
N1A C24 C21 91.9(8) . 2_655 ?
C20 C24 C21 141.7(9) . 2_655 ?
N1B C24 C21 85.2(7) . 2_655 ?
C27 C24 C28 44(2) . . ?
C22 C24 C28 117.9(16) 2_655 . ?
C26 C24 C28 77.7(17) . . ?
N1A C24 C28 60.7(10) . . ?
C20 C24 C28 51.6(10) . . ?
N1B C24 C28 44.0(9) . . ?
C21 C24 C28 102.0(11) 2_655 . ?
C23 C26 C24 130(2) . . ?
C23 C26 N1A 73.7(17) . . ?
C24 C26 N1A 70.6(14) . . ?
C23 C26 C20 80(2) . . ?
C24 C26 C20 79.4(15) . . ?
N1A C26 C20 109.8(15) . . ?
C23 C26 C22 126(2) . 2_655 ?
C24 C26 C22 40.9(13) . 2_655 ?
N1A C26 C22 52.2(11) . 2_655 ?
C20 C26 C22 119.6(18) . 2_655 ?
C23 C26 C22 47.5(15) . . ?
C24 C26 C22 121(2) . . ?
N1A C26 C22 51.8(11) . . ?
C20 C26 C22 127(2) . . ?
C22 C26 C22 89.2(15) 2_655 . ?
C23 C26 N1B 68.3(15) . . ?
C24 C26 N1B 67.1(12) . . ?
N1A C26 N1B 17.0(4) . . ?
C20 C26 N1B 92.9(12) . . ?
C22 C26 N1B 61.2(11) 2_655 . ?
C22 C26 N1B 60.9(11) . . ?
C23 C26 O12B 107(2) . . ?
C24 C26 O12B 101(2) . . ?
N1A C26 O12B 79.3(12) . . ?
C20 C26 O12B 170.0(18) . . ?
C22 C26 O12B 62.4(13) 2_655 . ?
C22 C26 O12B 62.1(11) . . ?
N1B C26 O12B 96.4(12) . . ?
C23 C26 C25 28.6(14) . . ?
C24 C26 C25 101.2(17) . . ?
N1A C26 C25 59.8(13) . . ?
C20 C26 C25 66.6(13) . . ?
C22 C26 C25 109.1(16) 2_655 . ?
C22 C26 C25 61.4(14) . . ?
N1B C26 C25 48.0(10) . . ?
O12B C26 C25 122.9(16) . . ?
C23 C26 C27 101(2) . . ?
C24 C26 C27 28.3(14) . . ?
N1A C26 C27 57.0(13) . . ?
C20 C26 C27 66.7(14) . . ?
C22 C26 C27 55.8(15) 2_655 . ?
C22 C26 C27 107.3(18) . . ?
N1B C26 C27 46.5(12) . . ?
O12B C26 C27 117.5(19) . . ?
C25 C26 C27 73.0(15) . . ?
C23 C26 C28 63.9(17) . . ?
C24 C26 C28 67.4(14) . . ?
N1A C26 C28 58.6(12) . . ?
C20 C26 C28 51.4(11) . . ?
C22 C26 C28 89.1(16) 2_655 . ?
C22 C26 C28 89.1(17) . . ?
N1B C26 C28 41.6(10) . . ?
O12B C26 C28 137.9(17) . . ?
C25 C26 C28 35.5(12) . . ?
C27 C26 C28 39.4(13) . . ?
C23 C25 C28 103(3) . . ?
C23 C25 N1B 81.1(19) . . ?
C28 C25 N1B 58.5(17) . . ?
C23 C25 C21 80.9(19) . . ?
C28 C25 C21 155(2) . . ?
N1B C25 C21 97.9(14) . . ?
C23 C25 N1A 60.6(16) . . ?
C28 C25 N1A 70.4(18) . . ?
N1B C25 N1A 20.8(5) . . ?
C21 C25 N1A 90.4(12) . . ?
C23 C25 C22 41.5(16) . . ?
C28 C25 C22 115(2) . . ?
N1B C25 C22 63.0(12) . . ?
C21 C25 C22 52.1(9) . . ?
N1A C25 C22 45.7(8) . . ?
C23 C25 C27 96(2) . 2_655 ?
C28 C25 C27 102(3) . 2_655 ?
N1B C25 C27 50.4(15) . 2_655 ?
C21 C25 C27 53.0(13) . 2_655 ?
N1A C25 C27 55.2(15) . 2_655 ?
C22 C25 C27 54.8(15) . 2_655 ?
C23 C25 C20 62.1(18) . . ?
C28 C25 C20 55.0(17) . . ?
N1B C25 C20 88.7(12) . . ?
C21 C25 C20 141.0(16) . . ?
N1A C25 C20 82.4(11) . . ?
C22 C25 C20 99.6(14) . . ?
C27 C25 C20 137(2) 2_655 . ?
C23 C25 C26 27.9(15) . . ?
C28 C25 C26 75.0(19) . . ?
N1B C25 C26 62.4(13) . . ?
C21 C25 C26 103.7(15) . . ?
N1A C25 C26 45.5(10) . . ?
C22 C25 C26 54.0(12) . . ?
C27 C25 C26 97(2) 2_655 . ?
C20 C25 C26 46.4(9) . . ?
C24 C27 C28 101(3) . . ?
C24 C27 N1B 82(3) . . ?
C28 C27 N1B 56.8(19) . . ?
C24 C27 C21 84(3) . 2_655 ?
C28 C27 C21 157(3) . 2_655 ?
N1B C27 C21 102(2) . 2_655 ?
C24 C27 N1A 61(2) . . ?
C28 C27 N1A 69(2) . . ?
N1B C27 N1A 21.3(7) . . ?
C21 C27 N1A 94.3(19) 2_655 . ?
C24 C27 C22 39.2(18) . 2_655 ?
C28 C27 C22 115(3) . 2_655 ?
N1B C27 C22 66.9(16) . 2_655 ?
C21 C27 C22 55.7(13) 2_655 2_655 ?
N1A C27 C22 48.2(12) . 2_655 ?
C24 C27 C25 99(3) . 2_655 ?
C28 C27 C25 101(3) . 2_655 ?
N1B C27 C25 51.4(15) . 2_655 ?
C21 C27 C25 56.7(13) 2_655 2_655 ?
N1A C27 C25 56.9(15) . 2_655 ?
C22 C27 C25 61.5(16) 2_655 2_655 ?
C24 C27 C20 62(2) . . ?
C28 C27 C20 53.3(18) . . ?
N1B C27 C20 88.0(18) . . ?
C21 C27 C20 143(2) 2_655 . ?
N1A C27 C20 82.2(16) . . ?
C22 C27 C20 98(2) 2_655 . ?
C25 C27 C20 139(2) 2_655 . ?
C24 C27 C26 30.2(18) . . ?
C28 C27 C26 71(2) . . ?
N1B C27 C26 61.4(16) . . ?
C21 C27 C26 109(2) 2_655 . ?
N1A C27 C26 44.9(12) . . ?
C22 C27 C26 54.5(15) 2_655 . ?
C25 C27 C26 99(2) 2_655 . ?
C20 C27 C26 45.4(12) . . ?
C25 C28 C27 133(3) . . ?
C25 C28 N1B 73.0(19) . . ?
C27 C28 N1B 68(2) . . ?
C25 C28 C20 87(2) . . ?
C27 C28 C20 84(2) . . ?
N1B C28 C20 111.2(19) . . ?
C25 C28 N1A 69.3(18) . . ?
C27 C28 N1A 65(2) . . ?
N1B C28 N1A 18.3(6) . . ?
C20 C28 N1A 92.9(14) . . ?
C25 C28 C23 37.0(16) . . ?
C27 C28 C23 101(2) . . ?
N1B C28 C23 65.2(13) . . ?
C20 C28 C23 60.5(12) . . ?
N1A C28 C23 51.1(9) . . ?
C25 C28 O12A 100(2) . . ?
C27 C28 O12A 96(2) . . ?
N1B C28 O12A 77.8(14) . . ?
C20 C28 O12A 170.2(19) . . ?
N1A C28 O12A 96.1(14) . . ?
C23 C28 O12A 128.7(17) . . ?
C25 C28 C24 103(2) . . ?
C27 C28 C24 35.0(18) . . ?
N1B C28 C24 62.5(12) . . ?
C20 C28 C24 59.5(11) . . ?
N1A C28 C24 49.2(8) . . ?
C23 C28 C24 67.1(11) . . ?
O12A C28 C24 124.8(16) . . ?
C25 C28 C26 69(2) . . ?
C27 C28 C26 70(2) . . ?
N1B C28 C26 62.6(14) . . ?
C20 C28 C26 48.7(11) . . ?
N1A C28 C26 44.3(10) . . ?
C23 C28 C26 32.7(10) . . ?
O12A C28 C26 140.4(18) . . ?
C24 C28 C26 34.9(11) . . ?
N1A N1B C28 118.1(13) . 2_655 ?
N1A N1B C28 118.1(13) . . ?
C28 N1B C28 124(3) 2_655 . ?
N1A N1B C27 96.6(16) . 2_655 ?
C28 N1B C27 55.3(17) 2_655 2_655 ?
C28 N1B C27 117.4(19) . 2_655 ?
N1A N1B C27 96.6(16) . . ?
C28 N1B C27 117.4(19) 2_655 . ?
C28 N1B C27 55.3(17) . . ?
C27 N1B C27 167(3) 2_655 . ?
N1A N1B C25 98.3(11) . . ?
C28 N1B C25 121.8(16) 2_655 . ?
C28 N1B C25 48.5(14) . . ?
C27 N1B C25 78.2(18) 2_655 . ?
C27 N1B C25 99.9(18) . . ?
N1A N1B C25 98.3(11) . 2_655 ?
C28 N1B C25 48.5(14) 2_655 2_655 ?
C28 N1B C25 121.8(16) . 2_655 ?
C27 N1B C25 99.9(18) 2_655 2_655 ?
C27 N1B C25 78.2(18) . 2_655 ?
C25 N1B C25 163(2) . 2_655 ?
N1A N1B C24 58.8(6) . 2_655 ?
C28 N1B C24 73.5(13) 2_655 2_655 ?
C28 N1B C24 140.6(13) . 2_655 ?
C27 N1B C24 38.7(14) 2_655 2_655 ?
C27 N1B C24 154.2(19) . 2_655 ?
C25 N1B C24 92.1(10) . 2_655 ?
C25 N1B C24 96.5(10) 2_655 2_655 ?
N1A N1B C24 58.8(6) . . ?
C28 N1B C24 140.6(13) 2_655 . ?
C28 N1B C24 73.5(13) . . ?
C27 N1B C24 154.2(19) 2_655 . ?
C27 N1B C24 38.7(14) . . ?
C25 N1B C24 96.5(10) . . ?
C25 N1B C24 92.1(10) 2_655 . ?
C24 N1B C24 117.6(11) 2_655 . ?
N1A N1B C23 59.9(6) . 2_655 ?
C28 N1B C23 69.6(13) 2_655 2_655 ?
C28 N1B C23 145.2(13) . 2_655 ?
C27 N1B C23 96.8(14) 2_655 2_655 ?
C27 N1B C23 89.9(14) . 2_655 ?
C25 N1B C23 157.2(15) . 2_655 ?
C25 N1B C23 38.9(10) 2_655 2_655 ?
C24 N1B C23 71.5(9) 2_655 2_655 ?
C24 N1B C23 78.4(10) . 2_655 ?
N1A N1B C23 59.9(6) . . ?
C28 N1B C23 145.2(13) 2_655 . ?
C28 N1B C23 69.6(13) . . ?
C27 N1B C23 89.9(14) 2_655 . ?
C27 N1B C23 96.8(14) . . ?
C25 N1B C23 38.9(10) . . ?
C25 N1B C23 157.2(15) 2_655 . ?
C24 N1B C23 78.4(10) 2_655 . ?
C24 N1B C23 71.5(9) . . ?
C23 N1B C23 119.9(13) 2_655 . ?
N1A N1B C22 42.1(6) . 2_655 ?
C28 N1B C22 110.7(13) 2_655 2_655 ?
C28 N1B C22 110.2(13) . 2_655 ?
C27 N1B C22 128.9(18) 2_655 2_655 ?
C27 N1B C22 62.8(15) . 2_655 ?
C25 N1B C22 126.1(13) . 2_655 ?
C25 N1B C22 68.0(11) 2_655 2_655 ?
C24 N1B C22 91.6(10) 2_655 2_655 ?
C24 N1B C22 37.2(8) . 2_655 ?
C23 N1B C22 42.2(9) 2_655 2_655 ?
C23 N1B C22 89.9(10) . 2_655 ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              24.72
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.702
_refine_diff_density_min   -0.296
_refine_diff_density_rms    0.072