#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179278 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/98/4319849.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_4319849
loop_
_publ_author_name
'Du-Hwan Jo'
'Yu-Min Chiou'
'Lawrence Que'
_publ_section_title
;
 Models for Extradiol Cleaving Catechol Dioxygenases: Syntheses,
 Structures, and Reactivities of Iron(II)-Monoanionic Catecholate
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3181
_journal_page_last               3190
_journal_paper_doi               10.1021/ic001185d
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'Prof. L. Que'
_chemical_formula_analytical     'C21 H24 Cl Fe N6 O6'
_chemical_formula_moiety         'C21 H24 Cl Fe N6 O6'
_chemical_formula_structural     'C21 H24 Cl Fe N6 O6'
_chemical_formula_sum            'C21 H24 Cl Fe N6 O6'
_chemical_formula_weight         547.76
_chemical_name_common            40205
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.934(4)
_cell_length_b                   16.54(15)
_cell_length_c                   12.408(4)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    177(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      14.0
_cell_volume                     2404(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      177(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega scans'
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5800
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red-black
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_obs          0.0539
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0579P)²+1.1353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1512
_refine_ls_wR_factor_obs         0.1290
_reflns_number_observed          3776
_reflns_number_total             5800
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001185d_4.cif
_cod_data_source_block           40205
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+1.1353P] 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^)+(0.0579P)^2^+1.1353P] 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        2404.1(25)
_cod_database_code               4319849
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.16896(4) 0.03544(3) 0.24172(4) 0.03793(14) Uani 1 d . .
O1W O -0.0656(3) 0.0531(3) 0.1517(3) 0.0838(12) Uani 1 d . .
O2W O 0.2138(4) 0.2029(2) 0.2595(3) 0.0820(11) Uani 1 d . .
N1 N 0.2813(2) -0.0674(2) 0.2792(2) 0.0327(6) Uani 1 d . .
N1W N 0.0267(3) 0.0314(2) 0.1893(3) 0.0527(8) Uani 1 d . .
N2W N 0.2127(3) 0.1325(2) 0.2597(3) 0.0521(8) Uani 1 d . .
N11 N 0.1668(3) 0.0076(2) 0.4189(3) 0.0466(7) Uani 1 d . .
N21 N 0.2301(3) 0.0154(2) 0.0869(2) 0.0395(6) Uani 1 d . .
N31 N 0.5283(3) -0.1420(2) 0.2782(3) 0.0403(6) Uani 1 d . .
C11 C 0.2355(3) -0.1174(2) 0.3602(3) 0.0422(8) Uani 1 d . .
H1 H 0.2910(3) -0.1602(2) 0.3896(3) 0.051 Uiso 1 calc R .
H2 H 0.1635(3) -0.1437(2) 0.3243(3) 0.051 Uiso 1 calc R .
C12 C 0.2141(3) -0.0641(3) 0.4519(3) 0.0482(9) Uani 1 d . .
C13 C 0.2401(4) -0.0873(3) 0.5607(4) 0.0646(13) Uani 1 d . .
H3 H 0.2755(4) -0.1378(3) 0.5818(4) 0.078 Uiso 1 calc R .
C14 C 0.2128(5) -0.0343(4) 0.6375(4) 0.085(2) Uani 1 d . .
H4 H 0.2302(5) -0.0480(4) 0.7132(4) 0.102 Uiso 1 calc R .
C15 C 0.1610(5) 0.0376(4) 0.6057(5) 0.086(2) Uani 1 d . .
H5 H 0.1410(5) 0.0733(4) 0.6590(5) 0.103 Uiso 1 calc R .
C16 C 0.1375(4) 0.0586(3) 0.4954(4) 0.0624(13) Uani 1 d . .
C17 C 0.0794(4) 0.1366(3) 0.4566(5) 0.085(2) Uani 1 d . .
H16 H 0.0314(28) 0.1287(7) 0.3840(16) 0.127 Uiso 1 calc R .
H17 H 0.1370(4) 0.1780(8) 0.4520(33) 0.127 Uiso 1 calc R .
H18 H 0.0318(28) 0.1541(13) 0.5086(19) 0.127 Uiso 1 calc R .
C21 C 0.2746(3) -0.1123(2) 0.1750(3) 0.0399(7) Uani 1 d . .
H6 H 0.2000(3) -0.1401(2) 0.1555(3) 0.048 Uiso 1 calc R .
H7 H 0.3357(3) -0.1537(2) 0.1831(3) 0.048 Uiso 1 calc R .
C22 C 0.2883(3) -0.0539(2) 0.0869(3) 0.0398(8) Uani 1 d . .
C23 C 0.3553(3) -0.0719(3) 0.0103(3) 0.0520(9) Uani 1 d . .
H8 H 0.3965(3) -0.1213(3) 0.0139(3) 0.062 Uiso 1 calc R .
C24 C 0.3605(4) -0.0163(3) -0.0712(4) 0.0626(12) Uani 1 d . .
H9 H 0.4066(4) -0.0263(3) -0.1244(4) 0.075 Uiso 1 calc R .
C25 C 0.2989(4) 0.0532(3) -0.0746(3) 0.0623(13) Uani 1 d . .
H10 H 0.3008(4) 0.0914(3) -0.1314(3) 0.075 Uiso 1 calc R .
C26 C 0.2325(4) 0.0691(3) 0.0049(3) 0.0508(10) Uani 1 d . .
C27 C 0.1608(5) 0.1437(3) 0.0014(4) 0.0705(14) Uani 1 d . .
H19 H 0.1376(27) 0.1617(13) -0.0748(5) 0.106 Uiso 1 calc R .
H20 H 0.2052(11) 0.1864(8) 0.0447(26) 0.106 Uiso 1 calc R .
H21 H 0.0928(16) 0.1317(6) 0.0320(28) 0.106 Uiso 1 calc R .
C31 C 0.4007(3) -0.0390(2) 0.3247(3) 0.0346(6) Uani 1 d . .
H11 H 0.3990(3) -0.0040(2) 0.3891(3) 0.042 Uiso 1 calc R .
H12 H 0.4278(3) -0.0058(2) 0.2685(3) 0.042 Uiso 1 calc R .
C32 C 0.4847(3) -0.1067(2) 0.3590(3) 0.0371(7) Uani 1 d . .
C33 C 0.5123(3) -0.1325(2) 0.4671(3) 0.0461(9) Uani 1 d . .
H13 H 0.4813(3) -0.1059(2) 0.5227(3) 0.055 Uiso 1 calc R .
C34 C 0.5852(4) -0.1973(3) 0.4932(4) 0.0561(10) Uani 1 d . .
H14 H 0.6046(4) -0.2162(3) 0.5667(4) 0.067 Uiso 1 calc R .
C35 C 0.6292(4) -0.2341(3) 0.4110(4) 0.0552(10) Uani 1 d . .
H15 H 0.6797(4) -0.2788(3) 0.4268(4) 0.066 Uiso 1 calc R .
C36 C 0.5985(3) -0.2049(2) 0.3043(3) 0.0467(8) Uani 1 d . .
C37 C 0.6431(5) -0.2450(3) 0.2113(4) 0.0695(14) Uani 1 d . .
H22 H 0.7230(10) -0.2294(18) 0.2147(18) 0.104 Uiso 1 calc R .
H23 H 0.5974(20) -0.2276(17) 0.1410(4) 0.104 Uiso 1 calc R .
H24 H 0.6379(29) -0.3038(3) 0.2180(17) 0.104 Uiso 1 calc R .
Cl1Z Cl 0.50495(8) 0.21167(6) 0.19591(8) 0.0435(2) Uani 1 d . .
O1Z O 0.4236(4) 0.2194(3) 0.0990(3) 0.1026(15) Uani 1 d . .
O2Z O 0.5029(4) 0.2810(2) 0.2603(3) 0.100(2) Uani 1 d . .
O3Z O 0.6119(4) 0.2064(4) 0.1638(5) 0.134(2) Uani 1 d . .
O4Z O 0.4914(6) 0.1424(3) 0.2533(5) 0.154(3) Uani 1 d . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
N2W Fe1 N1W 110.4(2) . . ?
N2W Fe1 N1 123.80(15) . . ?
N1W Fe1 N1 125.79(15) . . ?
N2W Fe1 N21 96.4(2) . . ?
N1W Fe1 N21 97.62(14) . . ?
N1 Fe1 N21 76.97(11) . . ?
N2W Fe1 N11 97.3(2) . . ?
N1W Fe1 N11 99.74(15) . . ?
N1 Fe1 N11 75.60(12) . . ?
N21 Fe1 N11 152.52(12) . . ?
C21 N1 C11 110.3(3) . . ?
C21 N1 C31 111.9(3) . . ?
C11 N1 C31 111.3(3) . . ?
C21 N1 Fe1 106.2(2) . . ?
C11 N1 Fe1 106.9(2) . . ?
C31 N1 Fe1 109.9(2) . . ?
O1W N1W Fe1 159.7(4) . . ?
O2W N2W Fe1 162.4(4) . . ?
C12 N11 C16 118.8(4) . . ?
C12 N11 Fe1 113.3(2) . . ?
C16 N11 Fe1 127.3(3) . . ?
C22 N21 C26 118.3(3) . . ?
C22 N21 Fe1 112.7(2) . . ?
C26 N21 Fe1 127.9(3) . . ?
C36 N31 C32 118.0(3) . . ?
N1 C11 C12 108.9(3) . . ?
N11 C12 C13 123.2(4) . . ?
N11 C12 C11 114.2(3) . . ?
C13 C12 C11 122.6(4) . . ?
C14 C13 C12 117.3(5) . . ?
C15 C14 C13 120.6(5) . . ?
C14 C15 C16 119.9(5) . . ?
N11 C16 C15 120.0(5) . . ?
N11 C16 C17 118.2(5) . . ?
C15 C16 C17 121.7(5) . . ?
N1 C21 C22 108.6(3) . . ?
N21 C22 C23 123.4(4) . . ?
N21 C22 C21 115.2(3) . . ?
C23 C22 C21 121.4(4) . . ?
C24 C23 C22 118.2(4) . . ?
C25 C24 C23 119.2(4) . . ?
C24 C25 C26 120.7(4) . . ?
N21 C26 C25 120.1(4) . . ?
N21 C26 C27 117.9(4) . . ?
C25 C26 C27 122.0(4) . . ?
N1 C31 C32 113.9(3) . . ?
N31 C32 C33 122.2(3) . . ?
N31 C32 C31 116.2(3) . . ?
C33 C32 C31 121.6(3) . . ?
C34 C33 C32 119.3(4) . . ?
C35 C34 C33 118.9(4) . . ?
C34 C35 C36 118.9(4) . . ?
N31 C36 C35 122.7(4) . . ?
N31 C36 C37 116.9(4) . . ?
C35 C36 C37 120.4(4) . . ?
O4Z Cl1Z O1Z 113.0(4) . . ?
O4Z Cl1Z O2Z 111.8(3) . . ?
O1Z Cl1Z O2Z 109.3(3) . . ?
O4Z Cl1Z O3Z 107.3(4) . . ?
O1Z Cl1Z O3Z 106.2(3) . . ?
O2Z Cl1Z O3Z 109.0(3) . . ?
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
Fe1 N2W 1.690(3) . ?
Fe1 N1W 1.699(3) . ?
Fe1 N1 2.160(3) . ?
Fe1 N21 2.207(3) . ?
Fe1 N11 2.251(3) . ?
O1W N1W 1.168(4) . ?
O2W N2W 1.165(4) . ?
N1 C21 1.481(4) . ?
N1 C11 1.484(4) . ?
N1 C31 1.504(4) . ?
N11 C12 1.343(6) . ?
N11 C16 1.365(5) . ?
N21 C22 1.340(5) . ?
N21 C26 1.354(5) . ?
N31 C36 1.337(5) . ?
N31 C32 1.348(4) . ?
C11 C12 1.500(5) . ?
C12 C13 1.380(6) . ?
C13 C14 1.380(7) . ?
C14 C15 1.363(9) . ?
C15 C16 1.388(8) . ?
C16 C17 1.499(8) . ?
C21 C22 1.491(5) . ?
C22 C23 1.386(5) . ?
C23 C24 1.377(6) . ?
C24 C25 1.361(7) . ?
C25 C26 1.402(6) . ?
C26 C27 1.497(6) . ?
C31 C32 1.508(5) . ?
C32 C33 1.387(5) . ?
C33 C34 1.378(6) . ?
C34 C35 1.376(6) . ?
C35 C36 1.391(6) . ?
C36 C37 1.513(6) . ?
Cl1Z O4Z 1.374(4) . ?
Cl1Z O1Z 1.399(4) . ?
Cl1Z O2Z 1.401(4) . ?
Cl1Z O3Z 1.410(4) . ?
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
N2W Fe1 N1 C21 -120.1(2) . . . . ?
N1W Fe1 N1 C21 59.0(3) . . . . ?
N21 Fe1 N1 C21 -31.0(2) . . . . ?
N11 Fe1 N1 C21 150.8(2) . . . . ?
N2W Fe1 N1 C11 122.1(2) . . . . ?
N1W Fe1 N1 C11 -58.8(3) . . . . ?
N21 Fe1 N1 C11 -148.8(2) . . . . ?
N11 Fe1 N1 C11 33.0(2) . . . . ?
N2W Fe1 N1 C31 1.2(3) . . . . ?
N1W Fe1 N1 C31 -179.7(2) . . . . ?
N21 Fe1 N1 C31 90.2(2) . . . . ?
N11 Fe1 N1 C31 -88.0(2) . . . . ?
N2W Fe1 N1W O1W 6.9(11) . . . . ?
N1 Fe1 N1W O1W -172.3(9) . . . . ?
N21 Fe1 N1W O1W -92.9(10) . . . . ?
N11 Fe1 N1W O1W 108.5(10) . . . . ?
N1W Fe1 N2W O2W -3.7(13) . . . . ?
N1 Fe1 N2W O2W 175.5(12) . . . . ?
N21 Fe1 N2W O2W 96.9(13) . . . . ?
N11 Fe1 N2W O2W -107.0(13) . . . . ?
N2W Fe1 N11 C12 -135.3(3) . . . . ?
N1W Fe1 N11 C12 112.5(3) . . . . ?
N1 Fe1 N11 C12 -12.2(2) . . . . ?
N21 Fe1 N11 C12 -16.0(4) . . . . ?
N2W Fe1 N11 C16 35.6(3) . . . . ?
N1W Fe1 N11 C16 -76.6(3) . . . . ?
N1 Fe1 N11 C16 158.8(3) . . . . ?
N21 Fe1 N11 C16 155.0(3) . . . . ?
N2W Fe1 N21 C22 132.7(3) . . . . ?
N1W Fe1 N21 C22 -115.6(3) . . . . ?
N1 Fe1 N21 C22 9.5(2) . . . . ?
N11 Fe1 N21 C22 13.2(4) . . . . ?
N2W Fe1 N21 C26 -35.0(3) . . . . ?
N1W Fe1 N21 C26 76.7(3) . . . . ?
N1 Fe1 N21 C26 -158.2(3) . . . . ?
N11 Fe1 N21 C26 -154.5(3) . . . . ?
C21 N1 C11 C12 -165.0(3) . . . . ?
C31 N1 C11 C12 70.1(4) . . . . ?
Fe1 N1 C11 C12 -49.9(3) . . . . ?
C16 N11 C12 C13 -3.4(6) . . . . ?
Fe1 N11 C12 C13 168.3(3) . . . . ?
C16 N11 C12 C11 176.1(3) . . . . ?
Fe1 N11 C12 C11 -12.2(4) . . . . ?
N1 C11 C12 N11 41.7(4) . . . . ?
N1 C11 C12 C13 -138.8(4) . . . . ?
N11 C12 C13 C14 1.7(6) . . . . ?
C11 C12 C13 C14 -177.7(4) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C13 C14 C15 C16 -1.3(8) . . . . ?
C12 N11 C16 C15 2.7(6) . . . . ?
Fe1 N11 C16 C15 -167.8(3) . . . . ?
C12 N11 C16 C17 -177.0(4) . . . . ?
Fe1 N11 C16 C17 12.6(5) . . . . ?
C14 C15 C16 N11 -0.4(7) . . . . ?
C14 C15 C16 C17 179.2(5) . . . . ?
C11 N1 C21 C22 163.7(3) . . . . ?
C31 N1 C21 C22 -71.8(3) . . . . ?
Fe1 N1 C21 C22 48.1(3) . . . . ?
C26 N21 C22 C23 3.1(5) . . . . ?
Fe1 N21 C22 C23 -165.9(3) . . . . ?
C26 N21 C22 C21 -175.7(3) . . . . ?
Fe1 N21 C22 C21 15.3(4) . . . . ?
N1 C21 C22 N21 -43.4(4) . . . . ?
N1 C21 C22 C23 137.8(3) . . . . ?
N21 C22 C23 C24 -1.2(6) . . . . ?
C21 C22 C23 C24 177.6(4) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C23 C24 C25 C26 1.3(7) . . . . ?
C22 N21 C26 C25 -2.8(5) . . . . ?
Fe1 N21 C26 C25 164.3(3) . . . . ?
C22 N21 C26 C27 175.9(3) . . . . ?
Fe1 N21 C26 C27 -17.0(5) . . . . ?
C24 C25 C26 N21 0.7(6) . . . . ?
C24 C25 C26 C27 -178.0(4) . . . . ?
C21 N1 C31 C32 -65.2(4) . . . . ?
C11 N1 C31 C32 58.8(4) . . . . ?
Fe1 N1 C31 C32 177.0(2) . . . . ?
C36 N31 C32 C33 1.4(5) . . . . ?
C36 N31 C32 C31 -176.6(3) . . . . ?
N1 C31 C32 N31 81.5(4) . . . . ?
N1 C31 C32 C33 -96.5(4) . . . . ?
N31 C32 C33 C34 -1.1(6) . . . . ?
C31 C32 C33 C34 176.8(3) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C32 N31 C36 C35 -1.0(6) . . . . ?
C32 N31 C36 C37 178.1(4) . . . . ?
C34 C35 C36 N31 0.4(6) . . . . ?
C34 C35 C36 C37 -178.7(4) . . . . ?
