#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:20:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178466 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/87/4028734.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_4028734
loop_
_publ_author_name
'Yu Peng'
'Long Luo'
'Chang-Song Yan'
'Jian-Jian Zhang'
'Ya-Wen Wang'
_publ_contact_author_name
;
;
_publ_section_title
;
 Ni-Catalyzed Reductive Homocoupling of Unactivated Alkyl Bromides at Room
 Temperature and Its Synthetic Application
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10960
_journal_page_last               10967
_journal_paper_doi               10.1021/jo401936v
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C18 H23 N2 O4'
_chemical_formula_sum            'C18 H23 N2 O4'
_chemical_formula_weight         331.38
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-08-14
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.8934(8)
_cell_length_b                   11.7913(6)
_cell_length_c                   19.2041(18)
_cell_measurement_reflns_used    3173
_cell_measurement_temperature    301.19(10)
_cell_measurement_theta_max      70.5690
_cell_measurement_theta_min      5.3030
_cell_volume                     3372.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      301.19(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9387
_diffrn_measured_fraction_theta_max 0.9899
_diffrn_measurement_details
;
  1 omega  -55.00  -17.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000    0.0000 25

  2 omega  -78.00  -49.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000    0.0000 19

  3 omega  -69.00  -36.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -30.0000 22

  4 omega -108.00  -81.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -38.0000  150.0000 18

  5 omega   94.00  125.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   38.0000  120.0000 21

  6 omega  103.00  128.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   38.0000  -60.0000 17

  7 omega   27.00   78.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000 -120.0000 34

  8 omega   26.00   62.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   38.0000  -60.0000 24

  9 omega   27.00   90.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   38.0000  120.0000 42

 10 omega   39.00  115.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -180.0000 51

 11 omega  104.00  143.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000 -120.0000 26

 12 omega   55.00   94.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000 -120.0000 26

 13 omega   44.00  104.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -30.0000 40

 14 omega   84.00  135.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000  -30.0000 34

 15 omega   42.00   85.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000 -180.0000 29

 16 omega   45.00   78.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  120.0000 22

 17 omega  126.00  151.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000  -30.0000 17

 18 omega   87.00  114.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000  -30.0000 18

 19 omega   45.00   70.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000 -150.0000 17

 20 omega  129.00  178.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000  -90.0000 33

 21 omega   40.00   73.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 22

 22 omega   87.00  141.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000 -150.0000 36

 23 omega  132.00  168.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000    0.0000 24
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0434922000
_diffrn_orient_matrix_UB_12      -0.0934679000
_diffrn_orient_matrix_UB_13      -0.0447085000
_diffrn_orient_matrix_UB_21      -0.0198033000
_diffrn_orient_matrix_UB_22      0.0691179000
_diffrn_orient_matrix_UB_23      -0.0663983000
_diffrn_orient_matrix_UB_31      0.0917681000
_diffrn_orient_matrix_UB_32      0.0592415000
_diffrn_orient_matrix_UB_33      0.0068528000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10791
_diffrn_reflns_theta_full        69.50
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         4.61
_diffrn_source                   'SuperNova (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.00059(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+0.4675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                2550
_reflns_number_total             3193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo401936v_si_005.cif
_cod_data_source_block           luol0108
_cod_database_code               4028734
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 93.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C14(H14), C16(H16)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C1A(H1AA,H1AB,
 H1AC)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.57190(8) 0.63811(9) 0.57756(7) 0.0445(3) Uani 1 1 d .
O2 O 0.34716(7) 0.80870(9) 0.67013(6) 0.0422(3) Uani 1 1 d .
O3 O 0.37489(8) 0.71726(10) 0.56802(7) 0.0466(3) Uani 1 1 d .
N4 N 0.47035(8) 0.85276(9) 0.60946(7) 0.0318(3) Uani 1 1 d .
O5 O 0.72065(8) 0.67740(11) 0.57913(8) 0.0542(3) Uani 1 1 d .
N6 N 0.61749(8) 0.81469(10) 0.55787(7) 0.0368(3) Uani 1 1 d .
C1 C 0.64340(10) 0.70762(13) 0.57211(8) 0.0375(3) Uani 1 1 d .
C2 C 0.63415(9) 0.98713(12) 0.49954(8) 0.0348(3) Uani 1 1 d .
H2A H 0.6381 0.9653 0.4509 0.042 Uiso 1 1 calc R
H2B H 0.6575 1.0634 0.5049 0.042 Uiso 1 1 calc R
C3 C 0.68446(10) 0.90399(13) 0.54561(9) 0.0396(4) Uani 1 1 d .
H3A H 0.7370 0.8741 0.5221 0.047 Uiso 1 1 calc R
H3B H 0.7028 0.9393 0.5889 0.047 Uiso 1 1 calc R
C5 C 0.52496(9) 0.85207(11) 0.54567(8) 0.0305(3) Uani 1 1 d .
H5 H 0.4962 0.8089 0.5082 0.037 Uiso 1 1 calc R
C7 C 0.39409(9) 0.78586(11) 0.61229(8) 0.0343(3) Uani 1 1 d .
C8 C 0.53694(9) 0.97904(11) 0.52605(8) 0.0294(3) Uani 1 1 d .
C9 C 0.55517(10) 1.13802(12) 0.62071(8) 0.0373(3) Uani 1 1 d .
H9 H 0.5859 1.1868 0.5910 0.045 Uiso 1 1 calc R
C10 C 0.52681(9) 1.03295(12) 0.59766(8) 0.0306(3) Uani 1 1 d .
C11 C 0.48444(9) 0.95846(11) 0.64365(8) 0.0319(3) Uani 1 1 d .
C12 C 0.53695(12) 1.16961(13) 0.68908(9) 0.0438(4) Uani 1 1 d .
H12 H 0.5551 1.2405 0.7051 0.053 Uiso 1 1 calc R
C13 C 0.25684(11) 0.75820(14) 0.68026(10) 0.0465(4) Uani 1 1 d .
C14 C 0.49236(11) 1.09694(14) 0.73332(9) 0.0439(4) Uani 1 1 d .
H14 H 0.4794 1.1204 0.7785 0.053 Uiso 1 1 calc R
C15 C 0.26463(13) 0.63012(17) 0.68567(13) 0.0657(6) Uani 1 1 d .
H15A H 0.2842 0.5998 0.6418 0.099 Uiso 1 1 calc R
H15B H 0.2072 0.5986 0.6975 0.099 Uiso 1 1 calc R
H15C H 0.3075 0.6110 0.7211 0.099 Uiso 1 1 calc R
C16 C 0.46635(10) 0.98889(13) 0.71172(9) 0.0393(3) Uani 1 1 d .
H16 H 0.4378 0.9391 0.7421 0.047 Uiso 1 1 calc R
C17 C 0.59245(14) 0.51987(14) 0.58843(12) 0.0555(5) Uani 1 1 d .
H17A H 0.6274 0.5105 0.6306 0.067 Uiso 1 1 calc R
H17B H 0.6270 0.4906 0.5496 0.067 Uiso 1 1 calc R
C18 C 0.19589(12) 0.79493(18) 0.62147(13) 0.0629(5) Uani 1 1 d .
H18A H 0.1949 0.8762 0.6189 0.094 Uiso 1 1 calc R
H18B H 0.1362 0.7673 0.6298 0.094 Uiso 1 1 calc R
H18C H 0.2178 0.7646 0.5783 0.094 Uiso 1 1 calc R
C19 C 0.22767(14) 0.8098(2) 0.74914(12) 0.0700(6) Uani 1 1 d .
H19A H 0.2670 0.7842 0.7855 0.105 Uiso 1 1 calc R
H19B H 0.1673 0.7868 0.7594 0.105 Uiso 1 1 calc R
H19C H 0.2303 0.8910 0.7460 0.105 Uiso 1 1 calc R
C1A C 0.50540(15) 0.45769(15) 0.59445(11) 0.0606(5) Uani 1 1 d .
H1AA H 0.4708 0.4691 0.5529 0.091 Uiso 1 1 calc R
H1AB H 0.4726 0.4859 0.6338 0.091 Uiso 1 1 calc R
H1AC H 0.5169 0.3782 0.6005 0.091 Uiso 1 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 0.0181 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'
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_3
C1 O1 C17 115.56(13) .
C7 O2 C13 120.06(13) .
C7 N4 C5 118.91(12) .
C7 N4 C11 126.99(12) .
C11 N4 C5 107.90(11) .
C1 N6 C3 120.61(12) .
C1 N6 C5 125.67(12) .
C5 N6 C3 113.40(11) .
O1 C1 N6 111.05(13) .
O5 C1 O1 124.23(14) .
O5 C1 N6 124.72(15) .
H2A C2 H2B 109.0 .
C3 C2 H2A 111.1 .
C3 C2 H2B 111.1 .
C3 C2 C8 103.40(12) .
C8 C2 H2A 111.1 .
C8 C2 H2B 111.1 .
N6 C3 C2 102.77(11) .
N6 C3 H3A 111.2 .
N6 C3 H3B 111.2 .
C2 C3 H3A 111.2 .
C2 C3 H3B 111.2 .
H3A C3 H3B 109.1 .
N4 C5 H5 111.9 .
N4 C5 C8 105.08(11) .
N6 C5 N4 112.86(12) .
N6 C5 H5 111.9 .
N6 C5 C8 102.74(11) .
C8 C5 H5 111.9 .
O2 C7 N4 110.25(13) .
O3 C7 O2 126.49(13) .
O3 C7 N4 123.25(14) .
C2 C8 C5 104.37(11) .
C2 C8 C8 115.47(15) 5_676
C5 C8 C8 112.21(13) 5_676
C10 C8 C2 111.50(11) .
C10 C8 C5 99.90(11) .
C10 C8 C8 112.05(14) 5_676
C10 C9 H9 120.6 .
C10 C9 C12 118.87(15) .
C12 C9 H9 120.6 .
C9 C10 C8 129.31(13) .
C9 C10 C11 119.96(14) .
C11 C10 C8 110.71(12) .
C10 C11 N4 108.99(13) .
C16 C11 N4 129.38(14) .
C16 C11 C10 121.55(13) .
C9 C12 H12 119.7 .
C14 C12 C9 120.63(14) .
C14 C12 H12 119.7 .
O2 C13 C15 109.81(14) .
O2 C13 C18 109.36(14) .
O2 C13 C19 102.29(14) .
C15 C13 C19 111.12(17) .
C18 C13 C15 112.45(17) .
C18 C13 C19 111.33(17) .
C12 C14 H14 119.4 .
C12 C14 C16 121.25(15) .
C16 C14 H14 119.4 .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15B 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C11 C16 C14 117.66(15) .
C11 C16 H16 121.2 .
C14 C16 H16 121.2 .
O1 C17 H17A 110.2 .
O1 C17 H17B 110.2 .
O1 C17 C1A 107.54(15) .
H17A C17 H17B 108.5 .
C1A C17 H17A 110.2 .
C1A C17 H17B 110.2 .
C13 C18 H18A 109.5 .
C13 C18 H18B 109.5 .
C13 C18 H18C 109.5 .
H18A C18 H18B 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C13 C19 H19A 109.5 .
C13 C19 H19B 109.5 .
C13 C19 H19C 109.5 .
H19A C19 H19B 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C17 C1A H1AA 109.5 .
C17 C1A H1AB 109.5 .
C17 C1A H1AC 109.5 .
H1AA C1A H1AB 109.5 .
H1AA C1A H1AC 109.5 .
H1AB C1A H1AC 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.3478(19) .
O1 C17 1.4425(19) .
O2 C7 1.3398(19) .
O2 C13 1.4837(18) .
O3 C7 1.2079(19) .
N4 C5 1.4705(19) .
N4 C7 1.3839(18) .
N4 C11 1.4243(18) .
O5 C1 1.2119(19) .
N6 C1 1.3483(19) .
N6 C3 1.4693(18) .
N6 C5 1.4657(17) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.518(2) .
C2 C8 1.5377(18) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C5 H5 0.9800 .
C5 C8 1.5541(18) .
C8 C8 1.567(3) 5_676
C8 C10 1.522(2) .
C9 H9 0.9300 .
C9 C10 1.382(2) .
C9 C12 1.392(2) .
C10 C11 1.396(2) .
C11 C16 1.382(2) .
C12 H12 0.9300 .
C12 C14 1.377(2) .
C13 C15 1.518(3) .
C13 C18 1.512(3) .
C13 C19 1.519(3) .
C14 H14 0.9300 .
C14 C16 1.395(2) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16 0.9300 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C1A 1.494(3) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C1A H1AA 0.9600 .
C1A H1AB 0.9600 .
C1A H1AC 0.9600 .
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
N4 C5 C8 C2 141.47(12) . .
N4 C5 C8 C8 -92.79(16) . 5_676
N4 C5 C8 C10 26.08(13) . .
N4 C11 C16 C14 175.86(14) . .
N6 C5 C8 C2 23.21(14) . .
N6 C5 C8 C8 148.95(15) . 5_676
N6 C5 C8 C10 -92.18(12) . .
C1 O1 C17 C1A 178.93(15) . .
C1 N6 C3 C2 153.56(14) . .
C1 N6 C5 N4 71.93(19) . .
C1 N6 C5 C8 -175.44(15) . .
C2 C8 C10 C9 49.29(19) . .
C2 C8 C10 C11 -128.72(13) . .
C3 N6 C1 O1 -176.43(14) . .
C3 N6 C1 O5 3.6(3) . .
C3 N6 C5 N4 -114.50(14) . .
C3 N6 C5 C8 -1.87(16) . .
C3 C2 C8 C5 -35.82(14) . .
C3 C2 C8 C8 -159.48(14) . 5_676
C3 C2 C8 C10 71.13(14) . .
C5 N4 C7 O2 -171.90(11) . .
C5 N4 C7 O3 8.3(2) . .
C5 N4 C11 C10 13.89(15) . .
C5 N4 C11 C16 -162.70(14) . .
C5 N6 C1 O1 -3.3(2) . .
C5 N6 C1 O5 176.70(16) . .
C5 N6 C3 C2 -20.37(17) . .
C5 C8 C10 C9 159.14(15) . .
C5 C8 C10 C11 -18.87(14) . .
C7 O2 C13 C15 64.3(2) . .
C7 O2 C13 C18 -59.51(19) . .
C7 O2 C13 C19 -177.62(15) . .
C7 N4 C5 N6 -120.24(13) . .
C7 N4 C5 C8 128.58(13) . .
C7 N4 C11 C10 -137.67(14) . .
C7 N4 C11 C16 45.7(2) . .
C8 C2 C3 N6 33.86(15) . .
C8 C8 C10 C9 -81.9(2) 5_676 .
C8 C8 C10 C11 100.12(16) 5_676 .
C8 C10 C11 N4 4.14(16) . .
C8 C10 C11 C16 -178.95(13) . .
C9 C10 C11 N4 -174.08(12) . .
C9 C10 C11 C16 2.8(2) . .
C9 C12 C14 C16 1.7(3) . .
C10 C9 C12 C14 0.8(2) . .
C10 C11 C16 C14 -0.3(2) . .
C11 N4 C5 N6 85.52(13) . .
C11 N4 C5 C8 -25.67(14) . .
C11 N4 C7 O2 -23.1(2) . .
C11 N4 C7 O3 157.14(15) . .
C12 C9 C10 C8 179.16(14) . .
C12 C9 C10 C11 -3.0(2) . .
C12 C14 C16 C11 -1.9(2) . .
C13 O2 C7 O3 -8.0(2) . .
C13 O2 C7 N4 172.21(12) . .
C17 O1 C1 O5 -3.7(2) . .
C17 O1 C1 N6 176.25(15) . .
