#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:26:24 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193462 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/53/4125334.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_4125334
loop_
_publ_author_name
'Yao, Xiao-Nan'
'Du, Jing-Zhen'
'Zhang, Yi-Quan'
'Leng, Xue-Bing'
'Yang, Mu-Wen'
'Jiang, Shang-Da'
'Wang, Zhen-Xing'
'Ouyang, Zhong-Wen'
'Deng, Liang'
'Wang, Bing-Wu'
'Gao, Song'
_publ_section_title
;
 Two-Coordinate Co(II) Imido Complexes as Outstanding Single-Molecule
 Magnets.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              373
_journal_page_last               380
_journal_paper_doi               10.1021/jacs.6b11043
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C51 H63 Co N3'
_chemical_formula_sum            'C51 H63 Co N3'
_chemical_formula_weight         776.97
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_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
_audit_creation_date             2015-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.482(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.283(5)
_cell_length_b                   15.718(6)
_cell_length_c                   12.919(5)
_cell_measurement_reflns_used    899
_cell_measurement_temperature    130
_cell_measurement_theta_max      19.058
_cell_measurement_theta_min      2.25
_cell_volume                     2245.3(16)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      130
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_av_unetI/netI     0.1206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16351
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.608
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1124 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.7717.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0391P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2488
_reflns_number_total             4567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b11043_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4125333--4125335.cif.'
_cod_database_code               4125334
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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. Others
 Fixed Sof: H25A(0.5) H25B(0.5) H25C(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19), C23(H23), C30(H30)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C32(H32A,
 H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.68778(6) 0.2500 0.22633(5) 0.0319(2) Uani 1 2 d S T P . .
N1 N 0.5534(3) 0.2500 0.1421(3) 0.0303(10) Uani 1 2 d S T P . .
N2 N 0.9176(2) 0.18137(17) 0.34901(19) 0.0292(7) Uani 1 1 d . . . . .
C1 C 0.8512(4) 0.2500 0.3157(3) 0.0269(11) Uani 1 2 d S T P . .
C2 C 1.0399(3) 0.2016(2) 0.4071(3) 0.0360(9) Uani 1 1 d . . . . .
H2A H 1.1023 0.1788 0.3705 0.043 Uiso 1 1 calc R . . . .
H2B H 1.0539 0.1788 0.4799 0.043 Uiso 1 1 calc R . . . .
C3 C 0.8751(3) 0.0961(2) 0.3256(2) 0.0309(8) Uani 1 1 d . . . . .
C4 C 0.8193(3) 0.0541(2) 0.3984(2) 0.0324(8) Uani 1 1 d . . . . .
C5 C 0.7785(3) -0.0282(2) 0.3735(3) 0.0445(10) Uani 1 1 d . . . . .
H5 H 0.7412 -0.0588 0.4217 0.053 Uiso 1 1 calc R . . . .
C6 C 0.7911(4) -0.0663(2) 0.2802(3) 0.0515(11) Uani 1 1 d . . . . .
H6 H 0.7622 -0.1225 0.2645 0.062 Uiso 1 1 calc R . . . .
C7 C 0.8456(4) -0.0229(2) 0.2099(3) 0.0464(10) Uani 1 1 d . . . . .
H7 H 0.8529 -0.0495 0.1455 0.056 Uiso 1 1 calc R . . . .
C8 C 0.8901(3) 0.0589(2) 0.2309(3) 0.0366(9) Uani 1 1 d . . . . .
C9 C 0.9513(3) 0.1050(2) 0.1528(3) 0.0441(10) Uani 1 1 d . . . . .
H9 H 0.9829 0.1603 0.1852 0.053 Uiso 1 1 calc R . . . .
C10 C 0.8614(4) 0.1243(3) 0.0508(3) 0.0584(12) Uani 1 1 d . . . . .
H10A H 0.8275 0.0709 0.0185 0.088 Uiso 1 1 calc GR . . . .
H10B H 0.9028 0.1544 0.0018 0.088 Uiso 1 1 calc GR . . . .
H10C H 0.7960 0.1600 0.0666 0.088 Uiso 1 1 calc GR . . . .
C11 C 1.0590(4) 0.0534(3) 0.1305(3) 0.0595(12) Uani 1 1 d . . . . .
H11A H 1.1195 0.0471 0.1960 0.089 Uiso 1 1 calc GR . . . .
H11B H 1.0951 0.0831 0.0777 0.089 Uiso 1 1 calc GR . . . .
H11C H 1.0311 -0.0030 0.1037 0.089 Uiso 1 1 calc GR . . . .
C12 C 0.8001(3) 0.0952(2) 0.4998(2) 0.0329(8) Uani 1 1 d . . . . .
H12 H 0.8433 0.1511 0.5070 0.039 Uiso 1 1 calc R . . . .
C13 C 0.6657(3) 0.1128(3) 0.4939(3) 0.0523(11) Uani 1 1 d . . . . .
H13A H 0.6349 0.1489 0.4326 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.6548 0.1419 0.5584 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.6212 0.0589 0.4869 0.078 Uiso 1 1 calc GR . . . .
C14 C 0.8527(3) 0.0418(2) 0.5958(3) 0.0481(11) Uani 1 1 d . . . . .
H14A H 0.8105 -0.0129 0.5916 0.072 Uiso 1 1 calc GR . . . .
H14B H 0.8426 0.0719 0.6600 0.072 Uiso 1 1 calc GR . . . .
H14C H 0.9389 0.0321 0.5979 0.072 Uiso 1 1 calc GR . . . .
C15 C 0.4411(4) 0.2500 0.0857(3) 0.0296(11) Uani 1 2 d S T P . .
C16 C 0.4164(4) 0.2500 -0.0270(4) 0.0313(12) Uani 1 2 d S T P . .
C17 C 0.2989(5) 0.2500 -0.0825(4) 0.0400(13) Uani 1 2 d S T P . .
H17 H 0.2840 0.2500 -0.1575 0.048 Uiso 1 2 calc RS T P . .
C18 C 0.2021(5) 0.2500 -0.0317(4) 0.0468(15) Uani 1 2 d S T P . .
H18 H 0.1216 0.2500 -0.0714 0.056 Uiso 1 2 calc RS T P . .
C19 C 0.2232(5) 0.2500 0.0770(4) 0.0394(13) Uani 1 2 d S T P . .
H19 H 0.1566 0.2500 0.1119 0.047 Uiso 1 2 calc RS T P . .
C20 C 0.3402(4) 0.2500 0.1367(4) 0.0321(12) Uani 1 2 d S T P . .
C21 C 0.3587(4) 0.2500 0.2550(4) 0.0319(12) Uani 1 2 d S T P . .
C22 C 0.3680(3) 0.1732(2) 0.3101(3) 0.0319(8) Uani 1 1 d . . . . .
C23 C 0.3756(3) 0.1748(2) 0.4188(3) 0.0381(9) Uani 1 1 d . . . . .
H23 H 0.3796 0.1224 0.4560 0.046 Uiso 1 1 calc R . . . .
C24 C 0.3774(4) 0.2500 0.4750(4) 0.0343(12) Uani 1 2 d S T P . .
C25 C 0.3849(5) 0.2500 0.5938(4) 0.0519(16) Uani 1 2 d S T P . .
H25A H 0.3073 0.2316 0.6093 0.078 Uiso 0.5 1 calc GR . . A -1
H25B H 0.4034 0.3076 0.6215 0.078 Uiso 0.5 1 calc GR . . A -1
H25C H 0.4488 0.2109 0.6273 0.078 Uiso 0.5 1 calc GR . . A -1
C26 C 0.3806(3) 0.0903(2) 0.2548(3) 0.0448(10) Uani 1 1 d . . . . .
H26A H 0.3184 0.0868 0.1902 0.067 Uiso 1 1 calc GR . . . .
H26B H 0.3709 0.0429 0.3016 0.067 Uiso 1 1 calc GR . . . .
H26C H 0.4609 0.0874 0.2367 0.067 Uiso 1 1 calc GR . . . .
C27 C 0.5192(4) 0.2500 -0.0852(3) 0.0318(12) Uani 1 2 d S T P . .
C28 C 0.5663(3) 0.3269(2) -0.1129(2) 0.0345(9) Uani 1 1 d . . . . .
C29 C 0.5217(4) 0.4107(2) -0.0784(3) 0.0535(11) Uani 1 1 d . . . . .
H29A H 0.4359 0.4176 -0.1101 0.080 Uiso 1 1 calc GR . . . .
H29B H 0.5682 0.4573 -0.1013 0.080 Uiso 1 1 calc GR . . . .
H29C H 0.5322 0.4116 -0.0012 0.080 Uiso 1 1 calc GR . . . .
C30 C 0.6611(3) 0.3254(2) -0.1673(2) 0.0405(10) Uani 1 1 d . . . . .
H30 H 0.6923 0.3778 -0.1869 0.049 Uiso 1 1 calc R . . . .
C31 C 0.7115(5) 0.2500 -0.1939(4) 0.0372(13) Uani 1 2 d S T P . .
C32 C 0.8204(5) 0.2500 -0.2467(4) 0.0549(16) Uani 1 2 d S T P . .
H32A H 0.7945 0.2646 -0.3215 0.082 Uiso 0.5 1 calc GR . . B -1
H32B H 0.8576 0.1934 -0.2404 0.082 Uiso 0.5 1 calc GR . . B -1
H32C H 0.8795 0.2920 -0.2122 0.082 Uiso 0.5 1 calc GR . . B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 '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'
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
N1 Co1 C1 175.66(17) . .
C15 N1 Co1 173.1(3) . .
C1 N2 C2 113.6(3) . .
C1 N2 C3 122.9(3) . .
C3 N2 C2 123.4(3) . .
N2 C1 Co1 126.0(2) 4_565 .
N2 C1 Co1 126.0(2) . .
N2 C1 N2 107.8(4) . 4_565
N2 C2 C2 102.50(16) . 4_565
N2 C2 H2A 111.3 . .
N2 C2 H2B 111.3 . .
C2 C2 H2A 111.3 4_565 .
C2 C2 H2B 111.3 4_565 .
H2A C2 H2B 109.2 . .
C4 C3 N2 118.4(3) . .
C8 C3 N2 118.8(3) . .
C8 C3 C4 122.8(3) . .
C3 C4 C12 122.8(3) . .
C5 C4 C3 117.2(3) . .
C5 C4 C12 120.0(3) . .
C4 C5 H5 119.3 . .
C6 C5 C4 121.3(3) . .
C6 C5 H5 119.3 . .
C5 C6 H6 120.0 . .
C7 C6 C5 120.0(4) . .
C7 C6 H6 120.0 . .
C6 C7 H7 119.2 . .
C6 C7 C8 121.5(3) . .
C8 C7 H7 119.2 . .
C3 C8 C9 122.3(3) . .
C7 C8 C3 117.2(3) . .
C7 C8 C9 120.5(3) . .
C8 C9 H9 108.0 . .
C8 C9 C10 111.0(3) . .
C8 C9 C11 110.8(3) . .
C10 C9 H9 108.0 . .
C10 C9 C11 111.0(3) . .
C11 C9 H9 108.0 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C4 C12 H12 107.8 . .
C4 C12 C13 110.2(3) . .
C4 C12 C14 111.8(3) . .
C13 C12 H12 107.8 . .
C14 C12 H12 107.8 . .
C14 C12 C13 111.3(3) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 C16 122.0(4) . .
N1 C15 C20 120.5(4) . .
C20 C15 C16 117.4(4) . .
C15 C16 C27 119.8(4) . .
C17 C16 C15 120.3(4) . .
C17 C16 C27 119.9(4) . .
C16 C17 H17 119.2 . .
C16 C17 C18 121.5(5) . .
C18 C17 H17 119.2 . .
C17 C18 H18 120.3 . .
C19 C18 C17 119.4(5) . .
C19 C18 H18 120.3 . .
C18 C19 H19 119.4 . .
C18 C19 C20 121.2(5) . .
C20 C19 H19 119.4 . .
C15 C20 C21 120.6(4) . .
C19 C20 C15 120.1(4) . .
C19 C20 C21 119.3(4) . .
C22 C21 C20 120.1(2) 4_565 .
C22 C21 C20 120.1(2) . .
C22 C21 C22 119.9(4) 4_565 .
C21 C22 C26 120.7(3) . .
C23 C22 C21 118.9(3) . .
C23 C22 C26 120.2(3) . .
C22 C23 H23 118.8 . .
C24 C23 C22 122.5(4) . .
C24 C23 H23 118.8 . .
C23 C24 C23 117.2(4) . 4_565
C23 C24 C25 121.4(2) . .
C23 C24 C25 121.4(2) 4_565 .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 H26A 109.5 . .
C22 C26 H26B 109.5 . .
C22 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C16 120.0(2) . .
C28 C27 C16 120.0(2) 4_565 .
C28 C27 C28 120.0(4) 4_565 .
C27 C28 C29 121.0(3) . .
C30 C28 C27 119.0(3) . .
C30 C28 C29 119.9(3) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30 118.9 . .
C31 C30 C28 122.2(3) . .
C31 C30 H30 118.9 . .
C30 C31 C30 117.4(5) 4_565 .
C30 C31 C32 121.3(2) 4_565 .
C30 C31 C32 121.3(2) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.682(4) .
Co1 C1 1.971(5) .
N1 C15 1.330(5) .
N2 C1 1.335(4) .
N2 C2 1.469(4) .
N2 C3 1.435(4) .
C1 N2 1.335(4) 4_565
C2 C2 1.522(6) 4_565
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.398(4) .
C3 C8 1.396(4) .
C4 C5 1.388(5) .
C4 C12 1.514(4) .
C5 H5 0.9500 .
C5 C6 1.379(4) .
C6 H6 0.9500 .
C6 C7 1.374(5) .
C7 H7 0.9500 .
C7 C8 1.387(5) .
C8 C9 1.515(5) .
C9 H9 1.0000 .
C9 C10 1.525(5) .
C9 C11 1.535(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12 1.0000 .
C12 C13 1.529(5) .
C12 C14 1.517(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.426(6) .
C15 C20 1.424(6) .
C16 C17 1.375(6) .
C16 C27 1.503(6) .
C17 H17 0.9500 .
C17 C18 1.382(7) .
C18 H18 0.9500 .
C18 C19 1.377(6) .
C19 H19 0.9500 .
C19 C20 1.390(6) .
C20 C21 1.501(6) .
C21 C22 1.395(4) .
C21 C22 1.394(4) 4_565
C22 C23 1.390(4) .
C22 C26 1.506(4) .
C23 H23 0.9500 .
C23 C24 1.384(4) .
C24 C23 1.384(4) 4_565
C24 C25 1.521(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.395(4) 4_565
C27 C28 1.395(4) .
C28 C29 1.509(5) .
C28 C30 1.393(4) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30 0.9500 .
C30 C31 1.387(4) .
C31 C30 1.387(4) 4_565
C31 C32 1.520(7) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
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
N1 C15 C16 C17 180.000(0) . .
N1 C15 C16 C27 0.000(0) . .
N1 C15 C20 C19 180.000(0) . .
N1 C15 C20 C21 0.000(0) . .
N2 C3 C4 C5 179.7(3) . .
N2 C3 C4 C12 1.1(5) . .
N2 C3 C8 C7 -178.7(3) . .
N2 C3 C8 C9 0.8(5) . .
C1 N2 C2 C2 1.0(3) . 4_565
C1 N2 C3 C4 -93.2(4) . .
C1 N2 C3 C8 86.3(4) . .
C2 N2 C1 Co1 175.1(3) . .
C2 N2 C1 N2 -1.6(5) . 4_565
C2 N2 C3 C4 89.9(4) . .
C2 N2 C3 C8 -90.5(4) . .
C3 N2 C1 Co1 -2.0(5) . .
C3 N2 C1 N2 -178.8(2) . 4_565
C3 N2 C2 C2 178.1(2) . 4_565
C3 C4 C5 C6 -0.8(5) . .
C3 C4 C12 C13 109.9(4) . .
C3 C4 C12 C14 -125.7(4) . .
C3 C8 C9 C10 -112.8(4) . .
C3 C8 C9 C11 123.4(4) . .
C4 C3 C8 C7 0.8(5) . .
C4 C3 C8 C9 -179.7(3) . .
C4 C5 C6 C7 0.4(6) . .
C5 C4 C12 C13 -68.7(4) . .
C5 C4 C12 C14 55.7(4) . .
C5 C6 C7 C8 0.8(6) . .
C6 C7 C8 C3 -1.3(6) . .
C6 C7 C8 C9 179.2(4) . .
C7 C8 C9 C10 66.7(5) . .
C7 C8 C9 C11 -57.2(5) . .
C8 C3 C4 C5 0.2(5) . .
C8 C3 C4 C12 -178.4(3) . .
C12 C4 C5 C6 177.9(3) . .
C15 C16 C17 C18 0.000(0) . .
C15 C16 C27 C28 90.5(4) . 4_565
C15 C16 C27 C28 -90.5(4) . .
C15 C20 C21 C22 -89.6(4) . .
C15 C20 C21 C22 89.6(4) . 4_565
C16 C15 C20 C19 0.000(0) . .
C16 C15 C20 C21 180.000(0) . .
C16 C17 C18 C19 0.000(0) . .
C16 C27 C28 C29 4.5(6) . .
C16 C27 C28 C30 -179.6(4) . .
C17 C16 C27 C28 -89.5(4) . 4_565
C17 C16 C27 C28 89.5(4) . .
C17 C18 C19 C20 0.000(0) . .
C18 C19 C20 C15 0.000(0) . .
C18 C19 C20 C21 180.000(0) . .
C19 C20 C21 C22 90.4(4) . .
C19 C20 C21 C22 -90.4(4) . 4_565
C20 C15 C16 C17 0.000(0) . .
C20 C15 C16 C27 180.000(0) . .
C20 C21 C22 C23 -175.0(4) . .
C20 C21 C22 C26 10.2(6) . .
C21 C22 C23 C24 -1.8(6) . .
C22 C21 C22 C23 5.8(6) 4_565 .
C22 C21 C22 C26 -169.0(3) 4_565 .
C22 C23 C24 C23 -2.2(7) . 4_565
C22 C23 C24 C25 179.6(4) . .
C26 C22 C23 C24 173.0(4) . .
C27 C16 C17 C18 180.000(0) . .
C27 C28 C30 C31 -0.8(6) . .
C28 C27 C28 C29 -176.5(3) 4_565 .
C28 C27 C28 C30 -0.6(7) 4_565 .
C28 C30 C31 C30 2.2(7) . 4_565
C28 C30 C31 C32 -175.8(4) . .
C29 C28 C30 C31 175.1(4) . .
