#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:25:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180298 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/12/7151298.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_7151298
loop_
_publ_author_name
'Booker, James E. M.'
'Boto, Alicia'
'Churchill, Gwydion H.'
'Green, Clive P.'
'Ling, Matthew'
'Meek, Graham'
'Prabhakaran, Jaya'
'Sinclair, David'
'Blake, Alexander J.'
'Pattenden, Gerald'
_publ_section_title
;
 Approaches to the quaternary stereocentre and to the heterocyclic core
 in diazonamide A using the Heck reaction and related coupling
 reactions
;
_journal_issue                   22
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              4193
_journal_paper_doi               10.1039/b609604b
_journal_volume                  4
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H20 Br N O2'
_chemical_formula_sum            'C23 H20 Br N O2'
_chemical_formula_weight         422.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens
'introduced at calculated positions, except for amide H (not found)'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-96
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.865(11)
_cell_length_b                   15.761(11)
_cell_length_c                   19.557(11)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      11.0
_cell_volume                     3965(5)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1995a)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1995a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       omega/2-theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1430
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3102
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        'random variation +/-10'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1995b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       column
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.64
_refine_diff_density_rms         0.13
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.33
_refine_ls_goodness_of_fit_obs   1.37
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     511
_refine_ls_restrained_S_all      1.24
_refine_ls_restrained_S_obs      1.19
_refine_ls_R_factor_all          0.218
_refine_ls_R_factor_obs          0.111
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.00P)²+48.3P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.240
_refine_ls_wR_factor_obs         0.175
_reflns_number_observed          1755
_reflns_number_total             3102
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            b609604b.txt
_cod_data_source_block           BZFUAM
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.00P)^2^+48.3P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.00P)^2^+48.3P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3966(5)
_cod_database_code               7151298
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.6929(12) 0.7774(9) 0.2633(7) 0.043(5) Uani 1 d D .
C2 C 0.6792(16) 0.6912(12) 0.2439(11) 0.045(6) Uani 1 d DU .
H2A H 0.6699 0.6870 0.1943 0.054 Uiso 1 calc R .
H2B H 0.6175 0.6676 0.2662 0.054 Uiso 1 calc R .
C3 C 0.7809(14) 0.6397(10) 0.2669(8) 0.031(4) Uani 1 d DU .
C4 C 0.8226(15) 0.7016(11) 0.3186(9) 0.029(4) Uani 1 d DU .
C5 C 0.9045(15) 0.6932(12) 0.3656(9) 0.031(5) Uani 1 d DU .
H5A H 0.9413 0.6419 0.3692 0.037 Uiso 1 calc R .
C6 C 0.9300(17) 0.7610(13) 0.4062(11) 0.043(6) Uani 1 d DU .
H6A H 0.9834 0.7555 0.4387 0.051 Uiso 1 calc R .
C7 C 0.8766(17) 0.8399(12) 0.3997(11) 0.043(6) Uani 1 d DU .
H7A H 0.8949 0.8862 0.4275 0.052 Uiso 1 calc R .
C8 C 0.7986(15) 0.8475(11) 0.3528(11) 0.036(5) Uani 1 d DU .
Br Br 0.7214(2) 0.95007(17) 0.34576(17) 0.0665(9) Uani 1 d D .
C9 C 0.7735(16) 0.7802(10) 0.3116(9) 0.027(5) Uani 1 d DU .
C10 C 0.7447(14) 0.5547(12) 0.2994(9) 0.032(5) Uani 1 d DU .
O O 0.7665(12) 0.5361(8) 0.3589(6) 0.041(4) Uani 1 d D .
N11 N 0.6904(13) 0.5062(9) 0.2555(8) 0.031(5) Uani 1 d D .
C12 C 0.6317(15) 0.4285(12) 0.2771(10) 0.041(5) Uani 1 d DU .
H12A H 0.6180 0.4353 0.3266 0.050 Uiso 1 calc R .
C19 C 0.5256(15) 0.4305(15) 0.2421(12) 0.053(7) Uani 1 d DU .
H19A H 0.4928 0.4850 0.2503 0.079 Uiso 1 calc R .
H19B H 0.4822 0.3856 0.2604 0.079 Uiso 1 calc R .
H19C H 0.5345 0.4222 0.1933 0.079 Uiso 1 calc R .
C13 C 0.6953(15) 0.3479(12) 0.2700(9) 0.047(6) Uani 1 d DU .
C14 C 0.7990(16) 0.3490(14) 0.2535(9) 0.068(7) Uani 1 d DU .
H14A H 0.8325 0.4013 0.2464 0.081 Uiso 1 calc R .
C15 C 0.8564(18) 0.2731(16) 0.2469(10) 0.080(8) Uani 1 d DU .
H15A H 0.9273 0.2734 0.2355 0.096 Uiso 1 calc R .
C16 C 0.804(2) 0.2001(16) 0.2579(10) 0.093(9) Uani 1 d DU .
H16A H 0.8419 0.1490 0.2543 0.112 Uiso 1 calc R .
C17 C 0.703(2) 0.1952(13) 0.2736(10) 0.082(8) Uani 1 d DU .
H17A H 0.6706 0.1423 0.2800 0.098 Uiso 1 calc R .
C18 C 0.6463(18) 0.2710(13) 0.2802(10) 0.069(7) Uani 1 d DU .
H18A H 0.5753 0.2694 0.2916 0.082 Uiso 1 calc R .
C20 C 0.8601(13) 0.6261(10) 0.2085(8) 0.029(4) Uani 1 d DU .
C21 C 0.9303(14) 0.5606(12) 0.2141(9) 0.047(6) Uani 1 d DU .
H21A H 0.9270 0.5246 0.2523 0.057 Uiso 1 calc R .
C22 C 1.0072(14) 0.5460(13) 0.1637(11) 0.059(6) Uani 1 d DU .
H22A H 1.0549 0.5011 0.1683 0.070 Uiso 1 calc R .
C23 C 1.0105(16) 0.5982(12) 0.1087(11) 0.062(7) Uani 1 d DU .
H23A H 1.0606 0.5887 0.0746 0.074 Uiso 1 calc R .
C24 C 0.9434(16) 0.6635(14) 0.1018(10) 0.056(6) Uani 1 d DU .
H24A H 0.9481 0.6992 0.0635 0.067 Uiso 1 calc R .
C25 C 0.8655(14) 0.6788(11) 0.1522(9) 0.049(6) Uani 1 d DU .
H25A H 0.8185 0.7240 0.1471 0.058 Uiso 1 calc R .
O1' O 0.5317(12) 0.6897(8) 0.0893(8) 0.043(5) Uani 1 d D .
C2' C 0.5018(16) 0.6045(12) 0.0749(11) 0.044(6) Uani 1 d DU .
H2'A H 0.4298 0.6030 0.0585 0.052 Uiso 1 calc R .
H2'B H 0.5064 0.5700 0.1165 0.052 Uiso 1 calc R .
C3' C 0.5789(14) 0.5676(11) 0.0171(9) 0.042(4) Uani 1 d DU .
C4' C 0.6404(15) 0.6460(11) 0.0014(10) 0.038(5) Uani 1 d DU .
C5' C 0.7222(17) 0.6612(13) -0.0443(10) 0.046(6) Uani 1 d DU .
H5'A H 0.7445 0.6181 -0.0741 0.055 Uiso 1 calc R .
C6' C 0.7696(19) 0.7388(14) -0.0454(12) 0.058(7) Uani 1 d DU .
H6'A H 0.8247 0.7479 -0.0761 0.069 Uiso 1 calc R .
C7' C 0.7380(18) 0.8068(13) -0.0015(11) 0.053(7) Uani 1 d DU .
H7'A H 0.7706 0.8601 -0.0028 0.064 Uiso 1 calc R .
C8' C 0.6584(17) 0.7901(12) 0.0420(11) 0.046(6) Uani 1 d DU .
Br' Br 0.6105(3) 0.87612(19) 0.10153(17) 0.0806(12) Uani 1 d D .
C9' C 0.6128(18) 0.7119(11) 0.0449(9) 0.035(5) Uiso 1 d DU .
C10' C 0.6535(16) 0.5018(13) 0.0498(9) 0.041(6) Uani 1 d DU .
O' O 0.6713(13) 0.5043(10) 0.1121(7) 0.049(5) Uani 1 d D .
N11' N 0.7075(13) 0.4531(11) 0.0061(7) 0.035(5) Uani 1 d D .
C12' C 0.7864(16) 0.3915(12) 0.0354(10) 0.042(6) Uani 1 d DU .
H12B H 0.8232 0.4219 0.0724 0.051 Uiso 1 calc R .
C19' C 0.7269(19) 0.3190(12) 0.0691(12) 0.050(7) Uani 1 d DU .
H19D H 0.6777 0.3419 0.1018 0.076 Uiso 1 calc R .
H19E H 0.7754 0.2818 0.0924 0.076 Uiso 1 calc R .
H19F H 0.6898 0.2871 0.0344 0.076 Uiso 1 calc R .
C13' C 0.8677(14) 0.3688(10) -0.0179(9) 0.036(5) Uani 1 d DU .
C14' C 0.9438(14) 0.4258(12) -0.0366(9) 0.046(6) Uani 1 d DU .
H14B H 0.9440 0.4804 -0.0173 0.055 Uiso 1 calc R .
C15' C 1.0209(15) 0.4038(14) -0.0841(10) 0.061(7) Uani 1 d DU .
H15B H 1.0726 0.4428 -0.0969 0.073 Uiso 1 calc R .
C16' C 1.0185(16) 0.3247(12) -0.1110(10) 0.048(6) Uani 1 d DU .
H16B H 1.0700 0.3096 -0.1428 0.057 Uiso 1 calc R .
C17' C 0.9458(16) 0.2664(13) -0.0944(10) 0.051(6) Uani 1 d DU .
H17B H 0.9468 0.2119 -0.1139 0.061 Uiso 1 calc R .
C18' C 0.8687(15) 0.2894(12) -0.0470(9) 0.042(5) Uani 1 d DU .
H18B H 0.8171 0.2499 -0.0350 0.051 Uiso 1 calc R .
C20' C 0.5086(14) 0.5321(11) -0.0402(9) 0.046(5) Uani 1 d DU .
C21' C 0.4920(14) 0.5758(12) -0.0999(10) 0.051(6) Uani 1 d DU .
H21B H 0.5328 0.6237 -0.1098 0.062 Uiso 1 calc R .
C22' C 0.4142(15) 0.5498(14) -0.1474(10) 0.057(6) Uani 1 d DU .
H22B H 0.4037 0.5802 -0.1881 0.069 Uiso 1 calc R .
C23' C 0.3561(17) 0.4812(14) -0.1329(11) 0.075(8) Uani 1 d DU .
H23B H 0.3044 0.4642 -0.1640 0.090 Uiso 1 calc R .
C24' C 0.3699(16) 0.4361(14) -0.0749(12) 0.065(7) Uani 1 d DU .
H24B H 0.3289 0.3879 -0.0660 0.078 Uiso 1 calc R .
C25' C 0.4470(15) 0.4622(12) -0.0275(11) 0.062(7) Uani 1 d DU .
H25B H 0.4564 0.4314 0.0132 0.075 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O1 C2 107.5(14) . . ?
O1 C2 C3 107.9(14) . . ?
C4 C3 C20 110.6(14) . . ?
C4 C3 C10 113.0(13) . . ?
C20 C3 C10 112.4(13) . . ?
C4 C3 C2 98.7(13) . . ?
C20 C3 C2 113.6(14) . . ?
C10 C3 C2 107.8(14) . . ?
C9 C4 C5 119.1(16) . . ?
C9 C4 C3 110.4(15) . . ?
C5 C4 C3 130.2(16) . . ?
C6 C5 C4 119.0(17) . . ?
C5 C6 C7 120.9(18) . . ?
C8 C7 C6 119.3(17) . . ?
C7 C8 C9 120.0(17) . . ?
C7 C8 Br 120.4(14) . . ?
C9 C8 Br 119.6(14) . . ?
C8 C9 C4 121.5(17) . . ?
C8 C9 O1 126.4(16) . . ?
C4 C9 O1 111.9(15) . . ?
O C10 N11 125.9(17) . . ?
O C10 C3 121.5(15) . . ?
N11 C10 C3 112.6(14) . . ?
C10 N11 C12 123.1(15) . . ?
N11 C12 C13 112.8(14) . . ?
N11 C12 C19 107.9(15) . . ?
C13 C12 C19 117.2(17) . . ?
C14 C13 C18 119(2) . . ?
C14 C13 C12 122.3(17) . . ?
C18 C13 C12 118.4(17) . . ?
C13 C14 C15 121.2(19) . . ?
C16 C15 C14 117(2) . . ?
C17 C16 C15 125(3) . . ?
C16 C17 C18 118(2) . . ?
C13 C18 C17 119.8(19) . . ?
C21 C20 C25 118.7(18) . . ?
C21 C20 C3 118.6(14) . . ?
C25 C20 C3 122.7(15) . . ?
C20 C21 C22 121.8(17) . . ?
C23 C22 C21 118.4(19) . . ?
C24 C23 C22 121(2) . . ?
C23 C24 C25 120.6(18) . . ?
C20 C25 C24 119.0(16) . . ?
C9' O1' C2' 108.3(14) . . ?
O1' C2' C3' 108.2(15) . . ?
C4' C3' C20' 117.3(15) . . ?
C4' C3' C10' 108.0(15) . . ?
C20' C3' C10' 114.8(14) . . ?
C4' C3' C2' 99.8(13) . . ?
C20' C3' C2' 106.2(14) . . ?
C10' C3' C2' 109.5(14) . . ?
C9' C4' C5' 117.0(17) . . ?
C9' C4' C3' 110.9(15) . . ?
C5' C4' C3' 131.9(17) . . ?
C6' C5' C4' 119.9(19) . . ?
C5' C6' C7' 122(2) . . ?
C8' C7' C6' 116.4(19) . . ?
C7' C8' C9' 121.6(18) . . ?
C7' C8' Br' 119.5(15) . . ?
C9' C8' Br' 118.9(15) . . ?
C8' C9' C4' 122.7(17) . . ?
C8' C9' O1' 124.7(17) . . ?
C4' C9' O1' 112.5(15) . . ?
O' C10' N11' 123.2(18) . . ?
O' C10' C3' 119.9(16) . . ?
N11' C10' C3' 116.1(15) . . ?
C10' N11' C12' 118.1(14) . . ?
N11' C12' C13' 110.6(14) . . ?
N11' C12' C19' 107.9(17) . . ?
C13' C12' C19' 117.7(16) . . ?
C18' C13' C14' 118.4(19) . . ?
C18' C13' C12' 120.3(16) . . ?
C14' C13' C12' 121.2(16) . . ?
C13' C14' C15' 121.1(18) . . ?
C16' C15' C14' 118.0(19) . . ?
C17' C16' C15' 123(2) . . ?
C16' C17' C18' 118.1(19) . . ?
C13' C18' C17' 121.0(18) . . ?
C21' C20' C25' 117.6(19) . . ?
C21' C20' C3' 121.9(16) . . ?
C25' C20' C3' 119.6(16) . . ?
C20' C21' C22' 121.3(17) . . ?
C23' C22' C21' 119.0(19) . . ?
C22' C23' C24' 122(2) . . ?
C23' C24' C25' 119(2) . . ?
C20' C25' C24' 121.1(18) . . ?
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
O1 C9 1.40(2) . ?
O1 C2 1.422(19) . ?
C2 C3 1.60(2) . ?
C3 C4 1.50(2) . ?
C3 C20 1.54(2) . ?
C3 C10 1.55(2) . ?
C4 C9 1.40(2) . ?
C4 C5 1.40(2) . ?
C5 C6 1.37(2) . ?
C6 C7 1.43(2) . ?
C7 C8 1.37(2) . ?
C8 C9 1.37(2) . ?
C8 Br 1.902(17) . ?
C10 O 1.233(18) . ?
C10 N11 1.344(19) . ?
N11 C12 1.50(2) . ?
C12 C13 1.52(2) . ?
C12 C19 1.53(2) . ?
C13 C14 1.373(18) . ?
C13 C18 1.381(18) . ?
C14 C15 1.41(2) . ?
C15 C16 1.347(19) . ?
C16 C17 1.34(2) . ?
C17 C18 1.41(2) . ?
C20 C21 1.376(17) . ?
C20 C25 1.381(17) . ?
C21 C22 1.415(18) . ?
C22 C23 1.355(18) . ?
C23 C24 1.350(18) . ?
C24 C25 1.425(19) . ?
O1' C9' 1.40(2) . ?
O1' C2' 1.425(19) . ?
C2' C3' 1.61(2) . ?
C3' C4' 1.50(2) . ?
C3' C20' 1.55(2) . ?
C3' C10' 1.55(2) . ?
C4' C9' 1.39(2) . ?
C4' C5' 1.40(2) . ?
C5' C6' 1.37(2) . ?
C6' C7' 1.43(2) . ?
C7' C8' 1.36(2) . ?
C8' C9' 1.37(2) . ?
C8' Br' 1.890(18) . ?
C10' O' 1.241(18) . ?
C10' N11' 1.343(19) . ?
N11' C12' 1.52(2) . ?
C12' C13' 1.52(2) . ?
C12' C19' 1.53(2) . ?
C13' C18' 1.375(18) . ?
C13' C14' 1.378(17) . ?
C14' C15' 1.40(2) . ?
C15' C16' 1.353(19) . ?
C16' C17' 1.351(19) . ?
C17' C18' 1.40(2) . ?
C20' C21' 1.372(17) . ?
C20' C25' 1.380(17) . ?
C21' C22' 1.424(19) . ?
C22' C23' 1.346(18) . ?
C23' C24' 1.351(18) . ?
C24' C25' 1.418(19) . ?
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
C9 O1 C2 C3 -17(2) . . . . ?
O1 C2 C3 C4 19(2) . . . . ?
O1 C2 C3 C20 -98.3(19) . . . . ?
O1 C2 C3 C10 136.5(17) . . . . ?
C20 C3 C4 C9 104.9(18) . . . . ?
C10 C3 C4 C9 -128.1(18) . . . . ?
C2 C3 C4 C9 -14(2) . . . . ?
C20 C3 C4 C5 -69(2) . . . . ?
C10 C3 C4 C5 58(3) . . . . ?
C2 C3 C4 C5 171(2) . . . . ?
C9 C4 C5 C6 4(3) . . . . ?
C3 C4 C5 C6 178(2) . . . . ?
C4 C5 C6 C7 -2(3) . . . . ?
C5 C6 C7 C8 0(4) . . . . ?
C6 C7 C8 C9 -1(3) . . . . ?
C6 C7 C8 Br 177.1(17) . . . . ?
C7 C8 C9 C4 3(3) . . . . ?
Br C8 C9 C4 -175.0(16) . . . . ?
C7 C8 C9 O1 177(2) . . . . ?
Br C8 C9 O1 -1(3) . . . . ?
C5 C4 C9 C8 -5(3) . . . . ?
C3 C4 C9 C8 -179.6(18) . . . . ?
C5 C4 C9 O1 -179.3(17) . . . . ?
C3 C4 C9 O1 6(2) . . . . ?
C2 O1 C9 C8 -167(2) . . . . ?
C2 O1 C9 C4 8(2) . . . . ?
C4 C3 C10 O -12(3) . . . . ?
C20 C3 C10 O 114(2) . . . . ?
C2 C3 C10 O -120(2) . . . . ?
C4 C3 C10 N11 168.5(16) . . . . ?
C20 C3 C10 N11 -65(2) . . . . ?
C2 C3 C10 N11 60(2) . . . . ?
O C10 N11 C12 12(3) . . . . ?
C3 C10 N11 C12 -169.4(16) . . . . ?
C10 N11 C12 C13 -93(2) . . . . ?
C10 N11 C12 C19 135.8(19) . . . . ?
N11 C12 C13 C14 7(2) . . . . ?
C19 C12 C13 C14 133.6(16) . . . . ?
N11 C12 C13 C18 -172.3(13) . . . . ?
C19 C12 C13 C18 -46(2) . . . . ?
C18 C13 C14 C15 0.0(6) . . . . ?
C12 C13 C14 C15 -179.8(18) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C15 C16 C17 0.9(14) . . . . ?
C15 C16 C17 C18 -1.0(18) . . . . ?
C14 C13 C18 C17 -0.1(12) . . . . ?
C12 C13 C18 C17 179.7(18) . . . . ?
C16 C17 C18 C13 0.6(16) . . . . ?
C4 C3 C20 C21 92.2(14) . . . . ?
C10 C3 C20 C21 -35.1(17) . . . . ?
C2 C3 C20 C21 -157.9(12) . . . . ?
C4 C3 C20 C25 -85.5(16) . . . . ?
C10 C3 C20 C25 147.1(13) . . . . ?
C2 C3 C20 C25 24.4(19) . . . . ?
C25 C20 C21 C22 -0.1(5) . . . . ?
C3 C20 C21 C22 -177.9(14) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C21 C22 C23 C24 0.8(13) . . . . ?
C22 C23 C24 C25 -0.9(16) . . . . ?
C21 C20 C25 C24 0.0(12) . . . . ?
C3 C20 C25 C24 177.8(15) . . . . ?
C23 C24 C25 C20 0.5(16) . . . . ?
C9' O1' C2' C3' 4(2) . . . . ?
O1' C2' C3' C4' -5(2) . . . . ?
O1' C2' C3' C20' -127.5(17) . . . . ?
O1' C2' C3' C10' 108.0(19) . . . . ?
C20' C3' C4' C9' 118.9(19) . . . . ?
C10' C3' C4' C9' -109.5(18) . . . . ?
C2' C3' C4' C9' 5(2) . . . . ?
C20' C3' C4' C5' -66(3) . . . . ?
C10' C3' C4' C5' 65(3) . . . . ?
C2' C3' C4' C5' 180(2) . . . . ?
C9' C4' C5' C6' -1(3) . . . . ?
C3' C4' C5' C6' -176(2) . . . . ?
C4' C5' C6' C7' -1(4) . . . . ?
C5' C6' C7' C8' 0(4) . . . . ?
C6' C7' C8' C9' 2(4) . . . . ?
C6' C7' C8' Br' -179.5(18) . . . . ?
C7' C8' C9' C4' -4(4) . . . . ?
Br' C8' C9' C4' 177.6(17) . . . . ?
C7' C8' C9' O1' 179(2) . . . . ?
Br' C8' C9' O1' 0(3) . . . . ?
C5' C4' C9' C8' 3(3) . . . . ?
C3' C4' C9' C8' 179(2) . . . . ?
C5' C4' C9' O1' -178.8(19) . . . . ?
C3' C4' C9' O1' -3(3) . . . . ?
C2' O1' C9' C8' 177(2) . . . . ?
C2' O1' C9' C4' -1(2) . . . . ?
C4' C3' C10' O' 85(2) . . . . ?
C20' C3' C10' O' -142(2) . . . . ?
C2' C3' C10' O' -23(3) . . . . ?
C4' C3' C10' N11' -85(2) . . . . ?
C20' C3' C10' N11' 48(2) . . . . ?
C2' C3' C10' N11' 166.8(18) . . . . ?
O' C10' N11' C12' 7(3) . . . . ?
C3' C10' N11' C12' 176.3(16) . . . . ?
C10' N11' C12' C13' -157.3(18) . . . . ?
C10' N11' C12' C19' 73(2) . . . . ?
N11' C12' C13' C18' -108.4(16) . . . . ?
C19' C12' C13' C18' 16(2) . . . . ?
N11' C12' C13' C14' 73.6(18) . . . . ?
C19' C12' C13' C14' -161.7(16) . . . . ?
C18' C13' C14' C15' -0.2(5) . . . . ?
C12' C13' C14' C15' 177.8(15) . . . . ?
C13' C14' C15' C16' -0.1(6) . . . . ?
C14' C15' C16' C17' 0.0(13) . . . . ?
C15' C16' C17' C18' 0.3(16) . . . . ?
C14' C13' C18' C17' 0.5(12) . . . . ?
C12' C13' C18' C17' -177.5(15) . . . . ?
C16' C17' C18' C13' -0.6(16) . . . . ?
C4' C3' C20' C21' -8(2) . . . . ?
C10' C3' C20' C21' -136.6(13) . . . . ?
C2' C3' C20' C21' 102.3(15) . . . . ?
C4' C3' C20' C25' -177.3(13) . . . . ?
C10' C3' C20' C25' 54.3(19) . . . . ?
C2' C3' C20' C25' -66.8(16) . . . . ?
C25' C20' C21' C22' -0.1(5) . . . . ?
C3' C20' C21' C22' -169.4(15) . . . . ?
C20' C21' C22' C23' 0.1(6) . . . . ?
C21' C22' C23' C24' -0.4(13) . . . . ?
C22' C23' C24' C25' 0.7(16) . . . . ?
C21' C20' C25' C24' 0.4(12) . . . . ?
C3' C20' C25' C24' 170.0(16) . . . . ?
C23' C24' C25' C20' -0.7(16) . . . . ?
