#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:09:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179315 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/12/4321257.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_4321257
loop_
_publ_author_name
'Paul G. Jene'
'James A. Ibers'
_publ_section_title
;
 Structural Characterization of the Picket Fence (TpivPP) Porphyrins
 Co(TpivPP), Co(TpivPP)(NO2)(1-MeIm), and Co(TpivPP)(NO2)(1,2-Me2Im)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3823
_journal_page_last               3827
_journal_paper_doi               10.1021/ic000127p
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C69 H72 Co N11 O6'
_chemical_formula_weight         1210.31
_chemical_name_common            Co(TpivPP)(NO₂)(1,2-Me₂Im)
_chemical_name_systematic
; 
 (nitro)(1,2-dimethylimidazolato)(α,α,α,α-tetrakis
(o-pivalamidophenyl)porphyrinato)cobalt(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.998(4)
_cell_length_b                   19.187(4)
_cell_length_c                   18.000(4)
_cell_measurement_reflns_used    5834
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.51
_cell_volume                     6560(2)
_computing_cell_refinement       'SMART version 5.101 (Bruker, 1999)'
_computing_data_collection       'SMART version 5.101 (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus version 5.101 (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-99 (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL-99 (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-99 (Sheldrick, 1999)'
_computing_structure_solution    'SHELXS-99 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32798
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (Sheldrick, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.710
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.615
_refine_ls_hydrogen_treatment    'fixed with a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.615
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.076
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
w = 1/[σ²(Fo²)+(0.04Fo²)²] 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.203
_reflns_number_gt                4333
_reflns_number_total             5787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000127p_3.cif
_cod_data_source_block           squ98
_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.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4321257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.13511(3) 0.2500 0.0277(2) Uani 1 2 d S . .
N1 N 0.40538(15) 0.13971(13) 0.29480(15) 0.0291(6) Uani 1 1 d . A .
N2 N 0.45711(14) 0.13440(13) 0.14890(15) 0.0287(6) Uani 1 1 d . A .
N3 N 0.26854(18) 0.27419(17) 0.1371(2) 0.0563(10) Uani 1 1 d . A .
H3B H 0.3144 0.2680 0.1394 0.068 Uiso 1 1 calc R . .
N4 N 0.3951(2) 0.25201(17) 0.50794(18) 0.0582(10) Uani 1 1 d . . .
H4A H 0.4148 0.2482 0.4642 0.070 Uiso 1 1 calc R . .
N5 N 0.5000 0.2350(2) 0.2500 0.0345(10) Uani 1 2 d S . .
C1 C 0.38900(18) 0.14031(16) 0.36908(18) 0.0304(8) Uani 1 1 d . . .
C2 C 0.31418(19) 0.14721(18) 0.3777(2) 0.0375(9) Uani 1 1 d . A .
H2A H 0.2898 0.1486 0.4233 0.045 Uiso 1 1 calc R . .
C3 C 0.28559(19) 0.15126(18) 0.3100(2) 0.0364(8) Uani 1 1 d . . .
H3A H 0.2370 0.1568 0.2981 0.044 Uiso 1 1 calc R A .
C4 C 0.34202(18) 0.14562(17) 0.25789(19) 0.0306(8) Uani 1 1 d . A .
C5 C 0.33196(18) 0.14500(16) 0.18108(19) 0.0299(8) Uani 1 1 d . . .
C6 C 0.38656(18) 0.13913(17) 0.13083(18) 0.0309(8) Uani 1 1 d . A .
C7 C 0.3759(2) 0.13707(18) 0.05173(19) 0.0374(9) Uani 1 1 d . . .
H7A H 0.3319 0.1386 0.0258 0.045 Uiso 1 1 calc R A .
C8 C 0.4404(2) 0.13257(18) 0.0209(2) 0.0368(8) Uani 1 1 d . A .
H8A H 0.4504 0.1304 -0.0306 0.044 Uiso 1 1 calc R . .
C9 C 0.49061(18) 0.13180(16) 0.08184(18) 0.0299(8) Uani 1 1 d . . .
C10 C 0.43703(18) 0.13298(16) 0.42787(18) 0.0308(8) Uani 1 1 d . . .
C11 C 0.25775(19) 0.1495(2) 0.1512(2) 0.0380(9) Uani 1 1 d . A .
C12 C 0.2176(2) 0.0893(2) 0.1451(3) 0.0560(12) Uani 1 1 d . . .
H12A H 0.2377 0.0460 0.1595 0.067 Uiso 1 1 calc R A .
C13 C 0.1489(2) 0.0910(3) 0.1183(3) 0.0812(18) Uani 1 1 d . A .
H13A H 0.1218 0.0494 0.1149 0.097 Uiso 1 1 calc R . .
C14 C 0.1203(3) 0.1542(3) 0.0966(3) 0.0753(16) Uani 1 1 d . . .
H14A H 0.0734 0.1558 0.0773 0.090 Uiso 1 1 calc R A .
C15 C 0.1586(2) 0.2150(3) 0.1025(3) 0.0616(12) Uani 1 1 d . A .
H15A H 0.1383 0.2581 0.0874 0.074 Uiso 1 1 calc R . .
C16 C 0.22724(19) 0.2131(2) 0.1308(2) 0.0419(9) Uani 1 1 d . . .
C17 C 0.2460(2) 0.3414(2) 0.1401(2) 0.0523(11) Uani 1 1 d . . .
C18 C 0.3009(2) 0.3988(2) 0.1477(3) 0.0676(14) Uani 1 1 d . A .
C19 C 0.3692(3) 0.3833(3) 0.1113(4) 0.0908(19) Uani 1 1 d . . .
H19A H 0.3607 0.3742 0.0583 0.151(7) Uiso 1 1 calc R A .
H19B H 0.3908 0.3422 0.1345 0.151(7) Uiso 1 1 calc R . .
H19C H 0.4008 0.4233 0.1171 0.151(7) Uiso 1 1 calc R . .
C20 C 0.3167(5) 0.4076(6) 0.2270(6) 0.228(8) Uani 1 1 d . . .
H20A H 0.3549 0.4414 0.2336 0.151(7) Uiso 1 1 calc R A .
H20B H 0.3311 0.3627 0.2483 0.151(7) Uiso 1 1 calc R . .
H20C H 0.2746 0.4244 0.2521 0.151(7) Uiso 1 1 calc R . .
C21 C 0.2721(4) 0.4645(4) 0.1223(9) 0.302(11) Uani 1 1 d . . .
H21A H 0.3099 0.4990 0.1190 0.151(7) Uiso 1 1 calc R A .
H21B H 0.2368 0.4808 0.1574 0.151(7) Uiso 1 1 calc R . .
H21C H 0.2499 0.4582 0.0732 0.151(7) Uiso 1 1 calc R . .
C22 C 0.40908(18) 0.12754(18) 0.50536(19) 0.0334(8) Uani 1 1 d . . .
C23 C 0.4044(2) 0.0630(2) 0.5392(2) 0.0409(9) Uani 1 1 d . A .
H23A H 0.4196 0.0228 0.5132 0.049 Uiso 1 1 calc R . .
C24 C 0.3779(2) 0.0556(2) 0.6107(2) 0.0478(10) Uani 1 1 d . . .
H24A H 0.3754 0.0110 0.6334 0.057 Uiso 1 1 calc R A .
C25 C 0.35539(19) 0.1141(2) 0.6475(2) 0.0469(10) Uani 1 1 d . A .
H25A H 0.3363 0.1095 0.6957 0.056 Uiso 1 1 calc R . .
C26 C 0.3602(2) 0.1791(2) 0.6156(2) 0.0481(10) Uani 1 1 d . . .
H26A H 0.3455 0.2192 0.6421 0.058 Uiso 1 1 calc R A .
C27 C 0.3868(2) 0.18589(19) 0.5441(2) 0.0396(9) Uani 1 1 d . A .
C28 C 0.3806(3) 0.3149(3) 0.5244(3) 0.0796(16) Uani 1 1 d . . .
C29 C 0.3915(3) 0.3711(2) 0.4688(3) 0.0651(13) Uani 1 1 d . . .
C30 C 0.4289(4) 0.3495(3) 0.3983(4) 0.108(3) Uani 1 1 d . . .
H30A H 0.4006 0.3146 0.3717 0.151(7) Uiso 1 1 calc R . .
H30B H 0.4750 0.3296 0.4115 0.151(7) Uiso 1 1 calc R . .
H30C H 0.4353 0.3903 0.3665 0.151(7) Uiso 1 1 calc R . .
C31 C 0.3190(3) 0.4004(3) 0.4516(4) 0.0867(17) Uani 1 1 d . . .
H31A H 0.2884 0.3632 0.4324 0.151(7) Uiso 1 1 calc R . .
H31B H 0.3226 0.4373 0.4143 0.151(7) Uiso 1 1 calc R . .
H31C H 0.2989 0.4196 0.4971 0.151(7) Uiso 1 1 calc R . .
C32 C 0.4354(3) 0.4304(3) 0.5040(4) 0.108(2) Uani 1 1 d . . .
H32A H 0.4165 0.4421 0.5527 0.151(7) Uiso 1 1 calc R . .
H32B H 0.4332 0.4715 0.4717 0.151(7) Uiso 1 1 calc R . .
H32C H 0.4844 0.4153 0.5098 0.151(7) Uiso 1 1 calc R . .
O3 O 0.45151(17) 0.26678(15) 0.21942(19) 0.0653(9) Uani 1 1 d . . .
O1 O 0.18387(19) 0.35498(19) 0.1343(3) 0.1028(15) Uani 1 1 d . A .
O2 O 0.3549(3) 0.3306(2) 0.5875(3) 0.1333(19) Uani 1 1 d . . .
N6 N 0.5082(4) 0.0267(2) 0.2425(5) 0.0225(15) Uani 0.50 1 d PG A -1
C33 C 0.5537(4) -0.0049(2) 0.1932(4) 0.0332(19) Uani 0.50 1 d PG A -1
H33A H 0.5841 0.0184 0.1599 0.040 Uiso 0.50 1 calc PR A -1
C34 C 0.5469(3) -0.0753(3) 0.2013(3) 0.0374(17) Uani 0.50 1 d PG A -1
H34A H 0.5718 -0.1098 0.1745 0.045 Uiso 0.50 1 calc PR A -1
N7 N 0.4981(4) -0.0874(2) 0.2546(4) 0.0316(11) Uani 0.50 1 d PG A -1
C35 C 0.4748(3) -0.0244(3) 0.2795(3) 0.0294(16) Uani 0.50 1 d PG A -1
C36 C 0.4795(4) -0.1563(4) 0.2815(4) 0.0453(19) Uani 0.50 1 d P A -1
H36A H 0.5046 -0.1918 0.2530 0.068 Uiso 0.50 1 calc PR A -1
H36B H 0.4286 -0.1634 0.2755 0.068 Uiso 0.50 1 calc PR A -1
H36C H 0.4927 -0.1603 0.3342 0.068 Uiso 0.50 1 calc PR A -1
C37 C 0.4229(5) -0.0210(4) 0.3390(5) 0.044(2) Uani 0.50 1 d P A -1
H37A H 0.4123 0.0278 0.3501 0.066 Uiso 0.50 1 calc PR A -1
H37B H 0.4421 -0.0437 0.3837 0.066 Uiso 0.50 1 calc PR A -1
H37C H 0.3796 -0.0449 0.3230 0.066 Uiso 0.50 1 calc PR A -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'
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'
Co Co 0.3494 0.9721 '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
N5 Co1 N2 90.40(8) . 2_655 yes
N5 Co1 N2 90.40(8) . . yes
N2 Co1 N2 179.21(15) 2_655 . yes
N5 Co1 N1 87.45(7) . 2_655 yes
N2 Co1 N1 90.70(11) 2_655 2_655 yes
N2 Co1 N1 89.34(11) . 2_655 yes
N5 Co1 N1 87.45(7) . . yes
N2 Co1 N1 89.34(11) 2_655 . yes
N2 Co1 N1 90.70(11) . . yes
N1 Co1 N1 174.91(15) 2_655 . yes
N5 Co1 N6 174.30(15) . . yes
N2 Co1 N6 91.3(3) 2_655 . yes
N2 Co1 N6 87.9(3) . . yes
N1 Co1 N6 87.08(19) 2_655 . yes
N1 Co1 N6 98.01(19) . . yes
N5 Co1 N6 174.30(15) . 2_655 yes
N2 Co1 N6 87.9(3) 2_655 2_655 yes
N2 Co1 N6 91.3(3) . 2_655 yes
N1 Co1 N6 98.01(19) 2_655 2_655 yes
N1 Co1 N6 87.08(19) . 2_655 yes
N6 Co1 N6 11.4(3) . 2_655 yes
C4 N1 C1 105.0(3) . . yes
C4 N1 Co1 127.0(2) . . yes
C1 N1 Co1 128.0(2) . . yes
C9 N2 C6 104.9(3) . . yes
C9 N2 Co1 128.1(2) . . yes
C6 N2 Co1 126.9(2) . . yes
C17 N3 C16 127.9(3) . . yes
C28 N4 C27 134.9(4) . . yes
O3 N5 O3 120.4(4) 2_655 . yes
O3 N5 Co1 119.8(2) 2_655 . yes
O3 N5 Co1 119.8(2) . . yes
N1 C1 C10 125.5(3) . . yes
N1 C1 C2 110.2(3) . . yes
C10 C1 C2 124.3(3) . . yes
C3 C2 C1 107.2(3) . . yes
C2 C3 C4 107.2(3) . . yes
N1 C4 C5 125.9(3) . . yes
N1 C4 C3 110.4(3) . . yes
C5 C4 C3 123.7(3) . . yes
C6 C5 C4 123.7(3) . . yes
C6 C5 C11 118.5(3) . . yes
C4 C5 C11 117.8(3) . . yes
N2 C6 C5 125.8(3) . . yes
N2 C6 C7 110.7(3) . . yes
C5 C6 C7 123.5(3) . . yes
C8 C7 C6 107.1(3) . . yes
C7 C8 C9 106.3(3) . . yes
N2 C9 C10 125.7(3) . 2_655 yes
N2 C9 C8 110.9(3) . . yes
C10 C9 C8 123.2(3) 2_655 . yes
C9 C10 C1 122.9(3) 2_655 . yes
C9 C10 C22 118.7(3) 2_655 . yes
C1 C10 C22 118.3(3) . . yes
C12 C11 C16 118.7(4) . . yes
C12 C11 C5 119.5(3) . . yes
C16 C11 C5 121.8(3) . . yes
C13 C12 C11 121.5(4) . . yes
C14 C13 C12 118.9(5) . . yes
C15 C14 C13 121.0(4) . . yes
C14 C15 C16 119.8(4) . . yes
C15 C16 C11 120.1(4) . . yes
C15 C16 N3 121.5(4) . . yes
C11 C16 N3 118.4(3) . . yes
O1 C17 N3 120.6(4) . . yes
O1 C17 C18 121.1(4) . . yes
N3 C17 C18 118.2(4) . . yes
C21 C18 C20 106.2(8) . . yes
C21 C18 C19 111.2(6) . . yes
C20 C18 C19 106.7(6) . . yes
C21 C18 C17 110.3(5) . . yes
C20 C18 C17 107.4(5) . . yes
C19 C18 C17 114.6(4) . . yes
C23 C22 C27 118.6(3) . . yes
C23 C22 C10 119.8(3) . . yes
C27 C22 C10 121.6(3) . . yes
C22 C23 C24 121.5(4) . . yes
C25 C24 C23 118.8(4) . . yes
C24 C25 C26 121.0(4) . . yes
C25 C26 C27 119.7(4) . . yes
C22 C27 C26 120.4(3) . . yes
C22 C27 N4 116.7(3) . . yes
C26 C27 N4 122.9(3) . . yes
N4 C28 O2 121.1(5) . . yes
N4 C28 C29 119.9(5) . . yes
O2 C28 C29 119.0(5) . . yes
C28 C29 C31 105.7(4) . . yes
C28 C29 C30 115.7(4) . . yes
C31 C29 C30 111.6(5) . . yes
C28 C29 C32 109.9(5) . . yes
C31 C29 C32 107.1(4) . . yes
C30 C29 C32 106.6(5) . . yes
C35 N6 C33 107.6 . . yes
C35 N6 Co1 130.9(3) . . yes
C33 N6 Co1 121.5(3) . . yes
C34 C33 N6 107.6 . . yes
N7 C34 C33 108.0 . . yes
C34 N7 C35 108.0 . . yes
C34 N7 C36 124.1(5) . . yes
C35 N7 C36 127.8(5) . . yes
N6 C35 N7 108.8 . . yes
N6 C35 C37 130.9(5) . . yes
N7 C35 C37 120.3(5) . . ?
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
Co1 N5 1.917(4) . yes
Co1 N2 1.981(3) 2_655 yes
Co1 N2 1.981(3) . yes
Co1 N1 1.984(3) 2_655 yes
Co1 N1 1.984(3) . yes
Co1 N6 2.091(4) . yes
Co1 N6 2.091(4) 2_655 yes
N1 C4 1.370(4) . yes
N1 C1 1.378(4) . yes
N2 C9 1.375(4) . yes
N2 C6 1.377(4) . yes
N3 C17 1.360(5) . yes
N3 C16 1.414(5) . yes
N4 C28 1.273(6) . yes
N4 C27 1.436(5) . yes
N5 O3 1.227(3) 2_655 yes
N5 O3 1.227(3) . yes
C1 C10 1.393(5) . yes
C1 C2 1.439(5) . yes
C2 C3 1.329(5) . yes
C3 C4 1.440(5) . yes
C4 C5 1.393(5) . yes
C5 C6 1.392(5) . yes
C5 C11 1.503(5) . yes
C6 C7 1.435(5) . yes
C7 C8 1.356(5) . yes
C8 C9 1.442(5) . yes
C9 C10 1.389(5) 2_655 yes
C10 C9 1.389(5) 2_655 yes
C10 C22 1.504(5) . yes
C11 C12 1.387(5) . yes
C11 C16 1.398(5) . yes
C12 C13 1.385(6) . yes
C13 C14 1.382(7) . yes
C14 C15 1.379(7) . yes
C15 C16 1.392(6) . yes
C17 O1 1.211(5) . yes
C17 C18 1.523(7) . yes
C18 C21 1.446(8) . yes
C18 C20 1.462(11) . yes
C18 C19 1.492(7) . yes
C22 C23 1.383(5) . yes
C22 C27 1.389(5) . yes
C23 C24 1.398(5) . yes
C24 C25 1.374(6) . yes
C25 C26 1.378(6) . yes
C26 C27 1.397(5) . yes
C28 O2 1.280(6) . yes
C28 C29 1.488(7) . yes
C29 C31 1.514(7) . yes
C29 C30 1.522(8) . yes
C29 C32 1.540(7) . yes
N6 C35 1.349(3) . yes
N6 C33 1.388(4) . yes
C33 C34 1.365(4) . yes
C34 N7 1.365(4) . yes
N7 C35 1.366(4) . yes
N7 C36 1.455(8) . yes
C35 C37 1.470(10) . yes
