#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:34:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179668 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/21/4512131.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_4512131
loop_
_publ_author_name
'Hawes, Chris S.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Kruger, Paul E.'
'Turner, David R.'
'Batten, Stuart R.'
_publ_section_title
;
 Exploiting the Pyrazole-Carboxylate Mixed Ligand System in the Crystal
 Engineering of Coordination Polymers
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5749
_journal_paper_doi               10.1021/cg501004u
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C21 H25 Co N5 O2'
_chemical_formula_sum            'C21 H25 Co N5 O2'
_chemical_formula_weight         438.39
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-05-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.954(2)
_cell_length_b                   13.013(3)
_cell_length_c                   14.968(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2070.2(8)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71090
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38473
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.55
_diffrn_reflns_theta_min         2.08
_diffrn_source                   'Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XScale within XDS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.339
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         5852
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0617P)²+1.9260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                4318
_reflns_number_total             5852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501004u_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4512129--4512135.cif.
;
_cod_original_cell_volume        2070.2(7)
_cod_database_code               4512131
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N13-H13
 0.91 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C25(H25)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
#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+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -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_calc_flag
_atom_site_refinement_flags_posn
Co1 Co 1.07102(3) 0.62167(2) 0.98849(2) 0.01889(9) Uani 1 d .
N2 N 0.8919(2) 0.58609(15) 0.93090(13) 0.0197(4) Uani 1 d .
N3 N 0.8326(2) 0.49958(15) 0.95126(13) 0.0202(4) Uani 1 d .
C4 C 0.7091(2) 0.50754(18) 0.91001(16) 0.0216(5) Uani 1 d .
C5 C 0.6865(2) 0.60085(18) 0.86229(16) 0.0211(5) Uani 1 d .
C6 C 0.8048(2) 0.64704(18) 0.87758(16) 0.0209(5) Uani 1 d .
C7 C 0.8386(3) 0.7488(2) 0.84463(19) 0.0286(5) Uani 1 d .
H7A H 0.9128 0.7761 0.8885 0.043 Uiso 1 calc GR
H7B H 0.7680 0.7964 0.8395 0.043 Uiso 1 calc GR
H7C H 0.8573 0.7406 0.7842 0.043 Uiso 1 calc GR
C8 C 0.6194(3) 0.4239(2) 0.9186(2) 0.0333(6) Uani 1 d .
H8A H 0.5954 0.3858 0.8605 0.050 Uiso 1 calc GR
H8B H 0.5442 0.4539 0.9327 0.050 Uiso 1 calc GR
H8C H 0.6598 0.3770 0.9683 0.050 Uiso 1 calc GR
C9 C 0.5631(2) 0.64627(19) 0.80928(17) 0.0237(5) Uani 1 d .
H9A H 0.4957 0.5945 0.8048 0.028 Uiso 1 calc R
H9B H 0.5419 0.7061 0.8435 0.028 Uiso 1 calc R
C10 C 0.5671(2) 0.67996(18) 0.71378(16) 0.0210(5) Uani 1 d .
C11 C 0.5621(2) 0.77960(18) 0.67584(16) 0.0217(5) Uani 1 d .
N12 N 0.5765(2) 0.77407(15) 0.58926(14) 0.0219(4) Uani 1 d .
N13 N 0.5892(2) 0.67290(16) 0.57165(14) 0.0240(4) Uani 1 d D
H13 H 0.611(3) 0.657(3) 0.5177(16) 0.029 Uiso 1 d DR
C14 C 0.5847(2) 0.61489(19) 0.64431(17) 0.0231(5) Uani 1 d .
C15 C 0.5989(3) 0.50117(19) 0.64312(19) 0.0303(6) Uani 1 d .
H15A H 0.5195 0.4686 0.6467 0.045 Uiso 1 calc GR
H15B H 0.6658 0.4797 0.6959 0.045 Uiso 1 calc GR
H15C H 0.6206 0.4803 0.5860 0.045 Uiso 1 calc GR
C16 C 0.5476(3) 0.8810(2) 0.71880(18) 0.0275(5) Uani 1 d .
H16A H 0.6306 0.9124 0.7417 0.041 Uiso 1 calc GR
H16B H 0.5077 0.8709 0.7701 0.041 Uiso 1 calc GR
H16C H 0.4950 0.9262 0.6728 0.041 Uiso 1 calc GR
O17 O 1.14578(18) 0.66616(15) 0.88769(12) 0.0269(4) Uani 1 d .
C18 C 1.1554(2) 0.7592(2) 0.86283(17) 0.0245(5) Uani 1 d .
O19 O 1.13817(19) 0.83606(15) 0.90801(13) 0.0301(4) Uani 1 d .
C20 C 1.1860(2) 0.7776(2) 0.77179(17) 0.0262(5) Uani 1 d .
C21 C 1.2086(3) 0.8787(2) 0.74821(19) 0.0315(6) Uani 1 d .
H21 H 1.2094 0.9328 0.7909 0.038 Uiso 1 calc R
C22 C 1.2298(3) 0.8998(2) 0.6627(2) 0.0345(6) Uani 1 d .
H22 H 1.2453 0.9682 0.6464 0.041 Uiso 1 calc R
C23 C 1.2281(3) 0.8202(3) 0.60093(19) 0.0336(6) Uani 1 d .
H23 H 1.2420 0.8350 0.5420 0.040 Uiso 1 calc R
C24 C 1.2067(3) 0.7191(2) 0.62313(19) 0.0326(6) Uani 1 d .
C25 C 1.1862(3) 0.6979(2) 0.71000(18) 0.0297(6) Uani 1 d .
H25 H 1.1724 0.6293 0.7267 0.036 Uiso 1 calc R
C26 C 1.2078(3) 0.6340(3) 0.5556(2) 0.0392(7) Uani 1 d .
H26A H 1.2011 0.6643 0.4940 0.047 Uiso 1 calc R
H26B H 1.2894 0.5976 0.5737 0.047 Uiso 1 calc R
N27 N 1.1065(2) 0.5596(2) 0.54949(16) 0.0314(5) Uani 1 d .
C28 C 1.1195(3) 0.4743(3) 0.4886(2) 0.0351(6) Uani 1 d .
H28A H 1.2032 0.4420 0.5110 0.042 Uiso 1 calc R
H28B H 1.1140 0.5009 0.4258 0.042 Uiso 1 calc R
C29 C 0.9818(3) 0.6054(2) 0.5149(2) 0.0344(6) Uani 1 d .
H29A H 0.9750 0.6337 0.4525 0.041 Uiso 1 calc R
H29B H 0.9703 0.6626 0.5558 0.041 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'
Co Co 0.3500 0.9680 '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'
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
N2 Co1 N12 109.06(9) . 4_676
N3 Co1 N2 111.72(8) 3_767 .
N3 Co1 N12 106.13(8) 3_767 4_676
O17 Co1 N2 106.54(8) . .
O17 Co1 N3 107.87(9) . 3_767
O17 Co1 N12 115.60(8) . 4_676
N3 N2 Co1 124.30(15) . .
C6 N2 Co1 126.95(17) . .
C6 N2 N3 108.1(2) . .
N2 N3 Co1 121.62(16) . 3_767
C4 N3 Co1 129.22(16) . 3_767
C4 N3 N2 108.18(19) . .
N3 C4 C5 109.5(2) . .
N3 C4 C8 120.8(2) . .
C5 C4 C8 129.6(2) . .
C4 C5 C9 129.2(2) . .
C6 C5 C4 104.3(2) . .
C6 C5 C9 126.5(2) . .
N2 C6 C5 109.9(2) . .
N2 C6 C7 121.5(2) . .
C5 C6 C7 128.6(2) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C5 C9 H9A 109.1 . .
C5 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C10 C9 C5 112.6(2) . .
C10 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
C11 C10 C9 130.0(2) . .
C14 C10 C9 125.0(2) . .
C14 C10 C11 104.9(2) . .
C10 C11 C16 129.5(2) . .
N12 C11 C10 109.7(2) . .
N12 C11 C16 120.8(2) . .
C11 N12 Co1 134.02(17) . 4_575
C11 N12 N13 106.31(19) . .
N13 N12 Co1 119.52(16) . 4_575
N12 N13 H13 117(2) . .
C14 N13 N12 111.4(2) . .
C14 N13 H13 131(2) . .
C10 C14 C15 130.4(2) . .
N13 C14 C10 107.7(2) . .
N13 C14 C15 121.9(2) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 O17 Co1 125.45(18) . .
O17 C18 C20 117.9(2) . .
O19 C18 O17 124.6(2) . .
O19 C18 C20 117.5(2) . .
C21 C20 C18 118.1(2) . .
C25 C20 C18 121.5(2) . .
C25 C20 C21 120.3(2) . .
C20 C21 H21 120.0 . .
C22 C21 C20 120.0(3) . .
C22 C21 H21 120.0 . .
C21 C22 H22 120.3 . .
C21 C22 C23 119.4(3) . .
C23 C22 H22 120.3 . .
C22 C23 H23 119.2 . .
C22 C23 C24 121.6(3) . .
C24 C23 H23 119.2 . .
C23 C24 C25 118.8(3) . .
C23 C24 C26 120.5(3) . .
C25 C24 C26 120.7(3) . .
C20 C25 C24 119.9(3) . .
C20 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C24 C26 H26A 108.8 . .
C24 C26 H26B 108.8 . .
H26A C26 H26B 107.7 . .
N27 C26 C24 113.7(2) . .
N27 C26 H26A 108.8 . .
N27 C26 H26B 108.8 . .
C26 N27 C28 110.8(2) . .
C26 N27 C29 112.4(2) . .
C28 N27 C29 108.2(2) . .
N27 C28 H28A 109.4 . .
N27 C28 H28B 109.4 . .
N27 C28 C29 111.2(2) . 3_766
H28A C28 H28B 108.0 . .
C29 C28 H28A 109.4 3_766 .
C29 C28 H28B 109.4 3_766 .
N27 C29 C28 110.3(2) . 3_766
N27 C29 H29A 109.6 . .
N27 C29 H29B 109.6 . .
C28 C29 H29A 109.6 3_766 .
C28 C29 H29B 109.6 3_766 .
H29A C29 H29B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.997(2) .
Co1 N3 1.989(2) 3_767
Co1 N12 2.019(2) 4_676
Co1 O17 1.9697(19) .
N2 N3 1.370(3) .
N2 C6 1.344(3) .
N3 Co1 1.989(2) 3_767
N3 C4 1.348(3) .
C4 C5 1.400(3) .
C4 C8 1.493(4) .
C5 C6 1.396(3) .
C5 C9 1.513(3) .
C6 C7 1.490(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.506(3) .
C10 C11 1.411(3) .
C10 C14 1.390(3) .
C11 N12 1.345(3) .
C11 C16 1.493(3) .
N12 Co1 2.019(2) 4_575
N12 N13 1.356(3) .
N13 H13 0.918(17) .
N13 C14 1.335(3) .
C14 C15 1.489(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
O17 C18 1.278(3) .
C18 O19 1.247(3) .
C18 C20 1.499(3) .
C20 C21 1.400(4) .
C20 C25 1.389(4) .
C21 H21 0.9500 .
C21 C22 1.382(4) .
C22 H22 0.9500 .
C22 C23 1.386(5) .
C23 H23 0.9500 .
C23 C24 1.391(4) .
C24 C25 1.399(4) .
C24 C26 1.501(4) .
C25 H25 0.9500 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 N27 1.459(4) .
N27 C28 1.465(4) .
N27 C29 1.466(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.510(4) 3_766
C29 C28 1.510(4) 3_766
C29 H29A 0.9900 .
C29 H29B 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N13 H13 O19 0.918(17) 1.742(19) 2.634(3) 163(3) 4_575
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
Co1 N2 N3 Co1 -18.9(3) . 3_767
Co1 N2 N3 C4 171.42(16) . .
Co1 N2 C6 C5 -170.88(16) . .
Co1 N2 C6 C7 8.0(3) . .
Co1 N3 C4 C5 -169.01(17) 3_767 .
Co1 N3 C4 C8 10.7(4) 3_767 .
Co1 N12 N13 C14 -176.88(17) 4_575 .
Co1 O17 C18 O19 12.6(4) . .
Co1 O17 C18 C20 -165.69(17) . .
N2 Co1 O17 C18 95.1(2) . .
N2 N3 C4 C5 -0.4(3) . .
N2 N3 C4 C8 179.3(2) . .
N3 Co1 N2 N3 17.3(2) 3_767 .
N3 Co1 N2 C6 -173.2(2) 3_767 .
N3 Co1 O17 C18 -144.8(2) 3_767 .
N3 N2 C6 C5 0.0(3) . .
N3 N2 C6 C7 178.9(2) . .
N3 C4 C5 C6 0.4(3) . .
N3 C4 C5 C9 -177.0(2) . .
C4 C5 C6 N2 -0.2(3) . .
C4 C5 C6 C7 -179.0(3) . .
C4 C5 C9 C10 -129.2(3) . .
C5 C9 C10 C11 -112.1(3) . .
C5 C9 C10 C14 63.8(3) . .
C6 N2 N3 Co1 169.88(16) . 3_767
C6 N2 N3 C4 0.2(3) . .
C6 C5 C9 C10 53.9(3) . .
C8 C4 C5 C6 -179.2(3) . .
C8 C4 C5 C9 3.3(4) . .
C9 C5 C6 N2 177.3(2) . .
C9 C5 C6 C7 -1.5(4) . .
C9 C10 C11 N12 176.2(2) . .
C9 C10 C11 C16 -1.9(5) . .
C9 C10 C14 N13 -176.9(2) . .
C9 C10 C14 C15 2.4(4) . .
C10 C11 N12 Co1 175.99(18) . 4_575
C10 C11 N12 N13 0.6(3) . .
C11 C10 C14 N13 -0.1(3) . .
C11 C10 C14 C15 179.1(3) . .
C11 N12 N13 C14 -0.7(3) . .
N12 Co1 N2 N3 -99.71(19) 4_676 .
N12 Co1 N2 C6 69.8(2) 4_676 .
N12 Co1 O17 C18 -26.2(2) 4_676 .
N12 N13 C14 C10 0.5(3) . .
N12 N13 C14 C15 -178.9(2) . .
C14 C10 C11 N12 -0.3(3) . .
C14 C10 C11 C16 -178.5(3) . .
C16 C11 N12 Co1 -5.6(4) . 4_575
C16 C11 N12 N13 178.9(2) . .
O17 Co1 N2 N3 134.87(18) . .
O17 Co1 N2 C6 -55.6(2) . .
O17 C18 C20 C21 -173.9(2) . .
O17 C18 C20 C25 9.2(4) . .
C18 C20 C21 C22 -176.2(3) . .
C18 C20 C25 C24 175.6(3) . .
O19 C18 C20 C21 7.7(4) . .
O19 C18 C20 C25 -169.2(3) . .
C20 C21 C22 C23 0.1(4) . .
C21 C20 C25 C24 -1.2(4) . .
C21 C22 C23 C24 -0.6(5) . .
C22 C23 C24 C25 0.1(4) . .
C22 C23 C24 C26 -178.8(3) . .
C23 C24 C25 C20 0.8(4) . .
C23 C24 C26 N27 -137.2(3) . .
C24 C26 N27 C28 -175.1(3) . .
C24 C26 N27 C29 63.7(3) . .
C25 C20 C21 C22 0.7(4) . .
C25 C24 C26 N27 43.9(4) . .
C26 C24 C25 C20 179.7(3) . .
C26 N27 C28 C29 177.6(2) . 3_766
C26 N27 C29 C28 -179.1(2) . 3_766
C28 N27 C29 C28 58.2(3) . 3_766
C29 N27 C28 C29 -58.8(3) . 3_766
