#------------------------------------------------------------------------------
#$Date: 2019-11-24 14:54:41 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/49/1554971.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_1554971
loop_
_publ_author_name
'Anguera, Gonzalo'
'Kauffmann, Brice'
'Borrell, José I'
'Borrós, Salvador'
'Sánchez-García, David'
_publ_section_title
;
 Quaterpyrroles as building blocks for the synthesis of expanded
 porphyrins.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2194
_journal_page_last               2197
_journal_paper_doi               10.1021/acs.orglett.5b00767
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C34 H30 N4 O4'
_chemical_formula_weight         558.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3964(15)
_cell_length_b                   23.302(5)
_cell_length_c                   16.073(3)
_cell_measurement_reflns_used    15295
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.5
_cell_measurement_theta_min      2.8
_cell_volume                     2763.3(10)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_molecular_graphics    'ShelXle (HÃ¼bschle, 2011)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 PILT
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16818
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.060
_diffrn_reflns_theta_min         4.691
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0064(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0903P)²+0.9371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4854
_reflns_number_total             5095
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol5b00767_si_002.cif
_cod_data_source_block           compound19
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2763.4(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1554971
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O2 O 0.58231(15) 0.95944(4) 0.24825(6) 0.0284(3) Uani 1 1 d . .
H2 H 0.500(3) 1.1968(9) -0.0119(15) 0.045(6) Uiso 1 1 d . .
O4 O 0.90582(15) 0.82871(4) 0.95441(6) 0.0291(3) Uani 1 1 d . .
O3 O 0.90769(16) 0.90423(4) 0.86920(6) 0.0302(3) Uani 1 1 d . .
O1 O 0.48679(15) 0.90704(4) 0.13766(6) 0.0283(3) Uani 1 1 d . .
H1 H 1.176(3) 1.0147(9) 1.2770(13) 0.039(5) Uiso 1 1 d . .
N2 N 1.04078(16) 0.98447(5) 1.11105(7) 0.0236(3) Uani 1 1 d . .
H2X H 1.0656 1.0174 1.1332 0.028 Uiso 1 1 calc R U
N6 N 1.06108(18) 0.88772(5) 1.29491(8) 0.0288(3) Uani 1 1 d . .
H6 H 1.0220 0.8545 1.2786 0.035 Uiso 1 1 calc R U
N1 N 0.53833(16) 1.07588(5) 0.02470(7) 0.0243(3) Uani 1 1 d . .
H1X H 0.5316 1.0925 -0.0232 0.029 Uiso 1 1 calc R U
C008 C 0.53244(19) 0.95386(6) 0.16726(9) 0.0235(3) Uani 1 1 d . .
C009 C 1.08049(19) 0.93440(6) 1.24408(9) 0.0238(3) Uani 1 1 d . .
C010 C 0.4468(2) 1.10048(6) 0.29122(9) 0.0259(3) Uani 1 1 d . .
H010 H 0.3386 1.1081 0.2601 0.031 Uiso 1 1 calc R U
N11 N 0.65330(19) 1.19556(6) 0.17110(9) 0.0337(3) Uani 1 1 d . .
H11 H 0.6869 1.1802 0.2183 0.040 Uiso 1 1 calc R U
C012 C 0.51786(19) 1.01860(6) 0.03593(9) 0.0229(3) Uani 1 1 d . .
C013 C 0.96940(19) 0.91631(6) 1.01761(9) 0.0229(3) Uani 1 1 d . .
C014 C 0.92556(19) 0.88456(6) 0.94029(9) 0.0237(3) Uani 1 1 d . .
C15 C 1.1466(2) 0.97883(6) 1.29405(9) 0.0268(3) Uani 1 1 d . .
C016 C 0.5930(2) 1.07759(6) 0.25236(9) 0.0241(3) Uani 1 1 d . .
C017 C 0.97929(19) 0.82870(6) 1.12175(8) 0.0238(3) Uani 1 1 d . .
C018 C 1.00118(19) 0.97575(6) 1.02824(8) 0.0227(3) Uani 1 1 d . .
C019 C 0.54053(19) 1.00847(6) 0.12294(8) 0.0230(3) Uani 1 1 d . .
C020 C 1.1665(2) 0.95830(7) 1.37689(10) 0.0314(3) Uani 1 1 d . .
H020 H 1.2081 0.9793 1.4236 0.038 Uiso 1 1 calc R U
C021 C 1.03621(19) 0.93399(6) 1.15503(9) 0.0232(3) Uani 1 1 d . .
C022 C 0.8180(2) 0.80505(6) 1.14538(9) 0.0268(3) Uani 1 1 d . .
H022 H 0.7158 0.8281 1.1474 0.032 Uiso 1 1 calc R U
C023 C 0.57102(19) 1.10386(6) 0.09916(9) 0.0244(3) Uani 1 1 d . .
C024 C 0.6229(2) 1.10126(6) 0.42294(9) 0.0314(4) Uani 1 1 d . .
H024 H 0.6320 1.1081 0.4801 0.038 Uiso 1 1 calc R U
C25 C 1.1139(2) 0.90231(7) 1.37598(9) 0.0314(3) Uani 1 1 d . .
H25 H 1.1136 0.8782 1.4220 0.038 Uiso 1 1 calc R U
C026 C 0.4619(2) 1.11204(6) 0.37656(9) 0.0304(3) Uani 1 1 d . .
H026 H 0.3636 1.1270 0.4023 0.036 Uiso 1 1 calc R U
C027 C 0.57298(19) 1.06341(6) 0.16186(9) 0.0235(3) Uani 1 1 d . .
C028 C 0.9589(2) 0.71224(6) 1.16234(10) 0.0332(4) Uani 1 1 d . .
H028 H 0.9517 0.6734 1.1750 0.040 Uiso 1 1 calc R U
C029 C 0.5725(2) 0.90830(6) 0.29930(9) 0.0293(3) Uani 1 1 d . .
H02A H 0.6475 0.8780 0.2786 0.035 Uiso 1 1 calc R U
H02B H 0.4487 0.8946 0.2988 0.035 Uiso 1 1 calc R U
C030 C 0.8084(2) 0.74710(7) 1.16614(10) 0.0322(4) Uani 1 1 d . .
H030 H 0.7003 0.7318 1.1826 0.039 Uiso 1 1 calc R U
C031 C 0.59180(19) 1.16580(6) 0.10082(9) 0.0261(3) Uani 1 1 d . .
C32 C 0.5530(2) 1.20555(7) 0.03914(11) 0.0336(4) Uani 1 1 d . .
C033 C 1.1197(2) 0.73545(7) 1.13974(10) 0.0348(4) Uani 1 1 d . .
H033 H 1.2213 0.7122 1.1373 0.042 Uiso 1 1 calc R U
C034 C 1.1310(2) 0.79349(7) 1.12056(10) 0.0315(3) Uani 1 1 d . .
H034 H 1.2410 0.8089 1.1068 0.038 Uiso 1 1 calc R U
C035 C 0.99178(19) 0.89050(6) 1.09894(9) 0.0230(3) Uani 1 1 d . .
C036 C 0.7557(2) 1.06864(7) 0.29920(10) 0.0313(3) Uani 1 1 d . .
H036 H 0.8556 1.0548 0.2735 0.038 Uiso 1 1 calc R U
C037 C 0.7702(2) 1.08026(7) 0.38434(10) 0.0332(4) Uani 1 1 d . .
H037 H 0.8794 1.0739 0.4153 0.040 Uiso 1 1 calc R U
C038 C 0.8804(2) 0.73154(7) 0.91472(11) 0.0373(4) Uani 1 1 d . .
H03A H 0.8480 0.7054 0.8700 0.056 Uiso 1 1 calc R U
H03B H 0.7987 0.7268 0.9581 0.056 Uiso 1 1 calc R U
H03C H 1.0020 0.7238 0.9367 0.056 Uiso 1 1 calc R U
C039 C 0.6407(2) 0.92564(7) 0.38623(10) 0.0349(4) Uani 1 1 d . .
H03D H 0.7633 0.9391 0.3857 0.052 Uiso 1 1 calc R U
H03E H 0.6368 0.8931 0.4228 0.052 Uiso 1 1 calc R U
H03F H 0.5655 0.9557 0.4056 0.052 Uiso 1 1 calc R U
C040 C 0.6530(2) 1.25315(7) 0.15475(12) 0.0405(4) Uani 1 1 d . .
H040 H 0.6878 1.2821 0.1924 0.049 Uiso 1 1 calc R U
C041 C 0.8687(2) 0.79219(6) 0.88242(9) 0.0298(3) Uani 1 1 d . .
H04A H 0.9572 0.7986 0.8417 0.036 Uiso 1 1 calc R U
H04B H 0.7488 0.7999 0.8564 0.036 Uiso 1 1 calc R U
C042 C 0.5933(3) 1.26049(7) 0.07425(12) 0.0412(4) Uani 1 1 d . .
H042 H 0.5806 1.2954 0.0465 0.049 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0192 0.0096 '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 0.0330 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0517 0.0336 '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
C008 O2 C029 116.75(11) .
C014 O4 C041 117.11(11) .
C018 N2 C021 111.39(11) .
C009 N6 C25 109.44(12) .
C012 N1 C023 111.51(12) .
O1 C008 O2 120.95(13) .
O1 C008 C019 127.17(13) .
O2 C008 C019 111.88(12) .
N6 C009 C15 107.20(13) .
N6 C009 C021 123.89(13) .
C15 C009 C021 128.91(13) .
C016 C010 C026 120.28(14) .
C040 N11 C031 109.94(14) .
N1 C012 C019 106.78(12) .
N1 C012 C012 119.79(16) 3_675
C019 C012 C012 133.43(16) 3_675
C018 C013 C035 107.01(12) .
C018 C013 C014 128.57(12) .
C035 C013 C014 124.41(13) .
O3 C014 O4 121.14(13) .
O3 C014 C013 127.13(13) .
O4 C014 C013 111.73(12) .
C009 C15 C020 107.69(13) .
C036 C016 C010 118.99(13) .
C036 C016 C027 121.23(13) .
C010 C016 C027 119.78(13) .
C022 C017 C034 118.57(13) .
C022 C017 C035 121.28(13) .
C034 C017 C035 120.15(13) .
N2 C018 C013 106.73(12) .
N2 C018 C018 119.30(16) 3_777
C013 C018 C018 133.97(16) 3_777
C012 C019 C027 106.61(12) .
C012 C019 C008 128.33(12) .
C027 C019 C008 125.06(13) .
C25 C020 C15 107.68(13) .
N2 C021 C035 107.81(12) .
N2 C021 C009 119.45(12) .
C035 C021 C009 132.71(13) .
C017 C022 C030 120.57(14) .
N1 C023 C027 107.78(12) .
N1 C023 C031 120.10(13) .
C027 C023 C031 132.10(13) .
C037 C024 C026 119.93(14) .
C020 C25 N6 107.98(13) .
C024 C026 C010 120.10(15) .
C023 C027 C019 107.32(12) .
C023 C027 C016 123.88(12) .
C019 C027 C016 128.67(13) .
C033 C028 C030 119.58(14) .
O2 C029 C039 106.10(12) .
C028 C030 C022 120.22(15) .
C32 C031 N11 107.05(14) .
C32 C031 C023 129.90(14) .
N11 C031 C023 123.02(13) .
C031 C32 C042 107.08(15) .
C028 C033 C034 120.42(15) .
C033 C034 C017 120.61(15) .
C021 C035 C013 107.06(12) .
C021 C035 C017 124.38(13) .
C013 C035 C017 128.51(12) .
C016 C036 C037 120.48(15) .
C024 C037 C036 120.14(15) .
C042 C040 N11 107.75(15) .
O4 C041 C038 105.86(12) .
C040 C042 C32 108.17(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C008 1.3340(17) .
O2 C029 1.4517(17) .
O4 C014 1.3308(17) .
O4 C041 1.4468(17) .
O3 C014 1.2296(18) .
O1 C008 1.2279(18) .
N2 C018 1.3578(18) .
N2 C021 1.3741(18) .
N6 C009 1.3739(19) .
N6 C25 1.3763(19) .
N1 C012 1.3569(19) .
N1 C023 1.3694(18) .
C008 C019 1.4618(19) .
C009 C15 1.379(2) .
C009 C021 1.446(2) .
C010 C016 1.393(2) .
C010 C026 1.395(2) .
N11 C040 1.367(2) .
N11 C031 1.3751(19) .
C012 C019 1.4165(19) .
C012 C012 1.453(3) 3_675
C013 C018 1.4130(19) .
C013 C035 1.4380(19) .
C013 C014 1.4629(19) .
C15 C020 1.413(2) .
C016 C036 1.389(2) .
C016 C027 1.4888(19) .
C017 C022 1.391(2) .
C017 C034 1.391(2) .
C017 C035 1.4906(19) .
C018 C018 1.449(3) 3_777
C019 C027 1.4376(19) .
C020 C25 1.361(2) .
C021 C035 1.381(2) .
C022 C030 1.394(2) .
C023 C027 1.379(2) .
C023 C031 1.452(2) .
C024 C037 1.381(2) .
C024 C026 1.382(2) .
C028 C033 1.378(3) .
C028 C030 1.383(2) .
C029 C039 1.507(2) .
C031 C32 1.372(2) .
C32 C042 1.422(2) .
C033 C034 1.391(2) .
C036 C037 1.392(2) .
C038 C041 1.506(2) .
C040 C042 1.348(3) .
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
C029 O2 C008 O1 -2.44(19) . .
C029 O2 C008 C019 177.58(12) . .
C25 N6 C009 C15 0.07(17) . .
C25 N6 C009 C021 -179.68(14) . .
C023 N1 C012 C019 -0.67(16) . .
C023 N1 C012 C012 -179.99(16) . 3_675
C041 O4 C014 O3 2.0(2) . .
C041 O4 C014 C013 -177.79(12) . .
C018 C013 C014 O3 -0.2(2) . .
C035 C013 C014 O3 -178.79(14) . .
C018 C013 C014 O4 179.63(14) . .
C035 C013 C014 O4 1.0(2) . .
N6 C009 C15 C020 -0.26(17) . .
C021 C009 C15 C020 179.48(15) . .
C026 C010 C016 C036 -2.5(2) . .
C026 C010 C016 C027 177.75(13) . .
C021 N2 C018 C013 -0.12(16) . .
C021 N2 C018 C018 179.79(16) . 3_777
C035 C013 C018 N2 0.24(15) . .
C014 C013 C018 N2 -178.57(14) . .
C035 C013 C018 C018 -179.7(2) . 3_777
C014 C013 C018 C018 1.5(3) . 3_777
N1 C012 C019 C027 0.78(15) . .
C012 C012 C019 C027 179.96(19) 3_675 .
N1 C012 C019 C008 -179.62(13) . .
C012 C012 C019 C008 -0.4(3) 3_675 .
O1 C008 C019 C012 -7.7(2) . .
O2 C008 C019 C012 172.25(13) . .
O1 C008 C019 C027 171.80(14) . .
O2 C008 C019 C027 -8.2(2) . .
C009 C15 C020 C25 0.35(18) . .
C018 N2 C021 C035 -0.05(16) . .
C018 N2 C021 C009 178.06(12) . .
N6 C009 C021 N2 172.66(13) . .
C15 C009 C021 N2 -7.0(2) . .
N6 C009 C021 C035 -9.8(3) . .
C15 C009 C021 C035 170.51(16) . .
C034 C017 C022 C030 -1.0(2) . .
C035 C017 C022 C030 179.69(13) . .
C012 N1 C023 C027 0.28(17) . .
C012 N1 C023 C031 -178.24(13) . .
C15 C020 C25 N6 -0.30(18) . .
C009 N6 C25 C020 0.15(18) . .
C037 C024 C026 C010 1.5(2) . .
C016 C010 C026 C024 0.5(2) . .
N1 C023 C027 C019 0.23(16) . .
C031 C023 C027 C019 178.50(15) . .
N1 C023 C027 C016 -175.98(13) . .
C031 C023 C027 C016 2.3(3) . .
C012 C019 C027 C023 -0.62(16) . .
C008 C019 C027 C023 179.76(13) . .
C012 C019 C027 C016 175.35(14) . .
C008 C019 C027 C016 -4.3(2) . .
C036 C016 C027 C023 -104.14(18) . .
C010 C016 C027 C023 75.60(19) . .
C036 C016 C027 C019 80.5(2) . .
C010 C016 C027 C019 -99.76(18) . .
C008 O2 C029 C039 178.30(12) . .
C033 C028 C030 C022 1.5(2) . .
C017 C022 C030 C028 -0.9(2) . .
C040 N11 C031 C32 0.26(18) . .
C040 N11 C031 C023 -178.00(14) . .
N1 C023 C031 C32 13.0(2) . .
C027 C023 C031 C32 -165.09(17) . .
N1 C023 C031 N11 -169.16(14) . .
C027 C023 C031 N11 12.7(3) . .
N11 C031 C32 C042 0.09(18) . .
C023 C031 C32 C042 178.19(16) . .
C030 C028 C033 C034 -0.2(2) . .
C028 C033 C034 C017 -1.7(2) . .
C022 C017 C034 C033 2.3(2) . .
C035 C017 C034 C033 -178.41(14) . .
N2 C021 C035 C013 0.19(16) . .
C009 C021 C035 C013 -177.57(15) . .
N2 C021 C035 C017 177.81(13) . .
C009 C021 C035 C017 0.0(3) . .
C018 C013 C035 C021 -0.27(16) . .
C014 C013 C035 C021 178.60(13) . .
C018 C013 C035 C017 -177.75(14) . .
C014 C013 C035 C017 1.1(2) . .
C022 C017 C035 C021 89.06(18) . .
C034 C017 C035 C021 -90.26(19) . .
C022 C017 C035 C013 -93.86(19) . .
C034 C017 C035 C013 86.83(19) . .
C010 C016 C036 C037 2.5(2) . .
C027 C016 C036 C037 -177.76(14) . .
C026 C024 C037 C036 -1.5(2) . .
C016 C036 C037 C024 -0.5(2) . .
C031 N11 C040 C042 -0.5(2) . .
C014 O4 C041 C038 171.85(13) . .
N11 C040 C042 C32 0.6(2) . .
C031 C32 C042 C040 -0.4(2) . .
