#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/47/2104798.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104798
loop_
_publ_author_name
'Gholivand, Khodayar'
'Mostaanzadeh, Hossein'
'Koval, Tomas'
'Dusek, Michal'
'Erben, Mauricio F.'
'Stoeckli-Evans, Helen'
'Della Védova, Carlos O.'
_publ_section_title
;
 Syntheses, spectroscopic study and X-ray crystallography of some new
 phosphoramidates and lanthanide(III) complexes of
 N-(4-nitrobenzoyl)-N',N''-bis(morpholino)phosphoric
 triamide
;
_journal_coeditor_code           PS5006
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              441
_journal_page_last               450
_journal_paper_doi               10.1107/S0108768110018550
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety
'C30 H44 Er N11 O22 P2, 0.5(C3 H6 O), 0.5(C H4 O)'
_chemical_formula_sum            'C32 H49 Er N11 O23 P2'
_chemical_formula_weight         1185.02
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.113(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7152(4)
_cell_length_b                   33.5889(14)
_cell_length_c                   15.3815(8)
_cell_measurement_reflns_used    39011
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      1.45
_cell_volume                     4499.6(4)
_computing_cell_refinement       'X-Area V1.35'
_computing_data_collection       'X-Area V1.35 (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED32 V1.31 (Stoe & Cie, 2006)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) & PLATON (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'phi + 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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42064
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.034
_exptl_absorpt_correction_T_max  0.6566
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS (Spek, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.065
_refine_diff_density_min         -1.595
_refine_ls_extinction_coef       0.0040(2)
_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     590
_refine_ls_number_reflns         8492
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0638P)²+7.5884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                6850
_reflns_number_total             8492
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ps5006.cif
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2104798
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Er Er1 0.28773(3) 0.166470(10) 0.123970(10) 0.02540(10) Uani . . 1.000
P P1 0.26077(14) 0.14013(4) 0.35288(8) 0.0226(3) Uani . . 1.000
P P2 0.24187(14) 0.15775(4) -0.11277(8) 0.0238(4) Uani . . 1.000
O O1 0.2304(4) 0.15914(10) 0.2662(2) 0.0254(10) Uani . . 1.000
O O1W 0.0579(4) 0.20088(12) 0.1238(2) 0.0324(11) Uani . . 1.000
O O2 0.3949(5) 0.06963(14) 0.4590(3) 0.0484(14) Uani . . 1.000
O O3 0.9214(8) -0.06254(19) 0.3052(4) 0.0909(16) Uani . . 1.000
O O4 0.9044(8) -0.03457(19) 0.1794(5) 0.0909(16) Uani . . 1.000
O O5 0.4546(4) 0.23338(12) 0.5322(2) 0.0363(12) Uani . . 1.000
O O6 -0.1930(4) 0.11725(12) 0.4560(2) 0.0367(11) Uani . . 1.000
O O7 0.2558(4) 0.15008(11) -0.0173(2) 0.0276(10) Uani . . 1.000
O O8 0.3382(5) 0.14371(12) -0.2970(2) 0.0389(11) Uani . . 1.000
O O9 0.8673(6) 0.00816(18) -0.4293(4) 0.074(2) Uani . . 1.000
O O10 0.8488(8) -0.0239(2) -0.3105(4) 0.0909(16) Uani . . 1.000
O O11 0.4030(4) 0.27042(11) -0.2322(2) 0.0337(11) Uani . . 1.000
O O12 -0.2551(4) 0.14972(14) -0.1870(3) 0.0420(14) Uani . . 1.000
O O13 0.3225(4) 0.22907(11) 0.0460(2) 0.0336(11) Uani . . 1.000
O O14 0.3908(4) 0.22861(11) 0.1821(2) 0.0337(11) Uani . . 1.000
O O15 0.4508(5) 0.27945(12) 0.1016(3) 0.0469(14) Uani . . 1.000
O O16 0.5364(4) 0.15239(12) 0.2025(2) 0.0334(11) Uani . . 1.000
O O17 0.5465(5) 0.16789(14) 0.0680(2) 0.0446(14) Uani . . 1.000
O O18 0.7576(5) 0.15361(18) 0.1408(3) 0.0599(18) Uani . . 1.000
O O19 0.3390(5) 0.09685(11) 0.1314(2) 0.0353(12) Uani . . 1.000
O O20 0.0856(7) 0.11548(16) 0.1204(4) 0.0709(14) Uani . . 1.000
O O21 0.1535(7) 0.05022(16) 0.1146(4) 0.0709(14) Uani . . 1.000
N N1 0.3965(5) 0.10586(12) 0.3361(3) 0.0259(11) Uani . . 1.000
N N2 0.8719(7) -0.03690(19) 0.2558(5) 0.062(3) Uani . . 1.000
N N3 0.3316(4) 0.16967(12) 0.4291(3) 0.0257(11) Uani . . 1.000
N N4 0.1047(5) 0.12263(13) 0.3902(2) 0.0264(11) Uani . . 1.000
N N5 0.3618(5) 0.12437(13) -0.1556(3) 0.0285(11) Uani . . 1.000
N N6 0.8174(6) 0.00459(17) -0.3568(4) 0.0474(17) Uani . . 1.000
N N7 0.2981(4) 0.20032(12) -0.1486(3) 0.0260(12) Uani . . 1.000
N N8 0.0647(5) 0.15312(13) -0.1452(3) 0.0290(12) Uani . . 1.000
N N9 0.3905(5) 0.24697(14) 0.1101(3) 0.0327(14) Uani . . 1.000
N N10 0.6190(5) 0.15745(14) 0.1371(3) 0.0349(14) Uani . . 1.000
N N11 0.1956(9) 0.0863(2) 0.1231(4) 0.067(2) Uani . . 1.000
C C1 0.4426(6) 0.07476(16) 0.3865(3) 0.0303(17) Uani . . 1.000
C C2 0.5587(6) 0.04672(16) 0.3491(3) 0.0300(17) Uani . . 1.000
C C3 0.6214(7) 0.01756(18) 0.4020(4) 0.0444(19) Uani . . 1.000
C C4 0.7259(7) -0.0096(2) 0.3732(5) 0.052(2) Uani . . 1.000
C C5 0.7643(6) -0.00700(18) 0.2894(4) 0.0437(19) Uani . . 1.000
C C6 0.7092(8) 0.0221(2) 0.2324(5) 0.056(3) Uani . . 1.000
C C7 0.6040(8) 0.04932(19) 0.2632(4) 0.0478(19) Uani . . 1.000
C C8 0.4988(5) 0.17567(16) 0.4410(3) 0.0277(16) Uani . . 1.000
C C9 0.5339(6) 0.19628(17) 0.5262(4) 0.0355(17) Uani . . 1.000
C C10 0.2914(6) 0.22607(18) 0.5264(4) 0.0385(17) Uani . . 1.000
C C11 0.2477(6) 0.20716(16) 0.4400(4) 0.0338(17) Uani . . 1.000
C C12 -0.0287(6) 0.11262(18) 0.3329(3) 0.0329(17) Uani . . 1.000
C C13 -0.1693(6) 0.13131(18) 0.3691(3) 0.0346(17) Uani . . 1.000
C C14 -0.0638(6) 0.12686(19) 0.5119(3) 0.0368(19) Uani . . 1.000
C C15 0.0829(6) 0.10893(17) 0.4801(3) 0.0328(17) Uani . . 1.000
C C16 0.3955(6) 0.12147(16) -0.2424(3) 0.0302(17) Uani . . 1.000
C C17 0.5071(6) 0.08970(16) -0.2681(3) 0.0296(17) Uani . . 1.000
C C18 0.5571(7) 0.05943(18) -0.2137(4) 0.0419(19) Uani . . 1.000
C C19 0.6611(8) 0.0315(2) -0.2417(4) 0.047(2) Uani . . 1.000
C C20 0.7120(6) 0.03463(17) -0.3252(4) 0.0373(17) Uani . . 1.000
C C21 0.6624(7) 0.06394(18) -0.3816(4) 0.0418(17) Uani . . 1.000
C C22 0.5584(7) 0.09139(17) -0.3524(4) 0.0412(19) Uani . . 1.000
C C23 0.4618(6) 0.21065(16) -0.1490(3) 0.0296(17) Uani . . 1.000
C C24 0.4934(6) 0.23515(16) -0.2287(3) 0.0338(17) Uani . . 1.000
C C25 0.2419(6) 0.26064(16) -0.2332(3) 0.0300(16) Uani . . 1.000
C C26 0.2038(6) 0.23672(15) -0.1528(3) 0.0273(16) Uani . . 1.000
C C27 0.0065(6) 0.15796(17) -0.2359(3) 0.0333(17) Uani . . 1.000
C C28 -0.1541(7) 0.17411(19) -0.2349(4) 0.0406(19) Uani . . 1.000
C C29 -0.1979(6) 0.1457(2) -0.0988(4) 0.0435(19) Uani . . 1.000
C C30 -0.0406(6) 0.12749(19) -0.0959(4) 0.0413(19) Uani . . 1.000
H H1WA 0.039(8) 0.2212(13) 0.094(4) 0.0490 Uiso . . 1.000
H H1N 0.429(5) 0.1119(10) 0.286(2) 0.0310 Uiso . . 1.000
H H1WB 0.005(6) 0.203(2) 0.168(3) 0.0490 Uiso . . 1.000
H H3 0.59130 0.01610 0.46060 0.0530 Uiso calc R 1.000
H H4 0.76930 -0.02930 0.41090 0.0620 Uiso calc R 1.000
H H5N 0.402(6) 0.1090(14) -0.116(3) 0.0340 Uiso . . 1.000
H H6 0.74220 0.02340 0.17430 0.0670 Uiso calc R 1.000
H H8A 0.53670 0.19200 0.39270 0.0330 Uiso calc R 1.000
H H8B 0.55190 0.14960 0.44030 0.0330 Uiso calc R 1.000
H H9A 0.50400 0.17870 0.57440 0.0420 Uiso calc R 1.000
H H9B 0.64580 0.20110 0.53260 0.0420 Uiso calc R 1.000
H H10A 0.23530 0.25150 0.53240 0.0470 Uiso calc R 1.000
H H10B 0.26220 0.20820 0.57420 0.0470 Uiso calc R 1.000
H H11A 0.13590 0.20190 0.43680 0.0410 Uiso calc R 1.000
H H11B 0.27180 0.22570 0.39230 0.0410 Uiso calc R 1.000
H H12A -0.04150 0.08340 0.32970 0.0390 Uiso calc R 1.000
H H12B -0.01300 0.12280 0.27340 0.0390 Uiso calc R 1.000
H H13A -0.15740 0.16060 0.36990 0.0420 Uiso calc R 1.000
H H13B -0.26010 0.12470 0.33130 0.0420 Uiso calc R 1.000
H H14A -0.08180 0.11690 0.57120 0.0440 Uiso calc R 1.000
H H14B -0.05250 0.15620 0.51520 0.0440 Uiso calc R 1.000
H H15A 0.17110 0.11730 0.51820 0.0390 Uiso calc R 1.000
H H15B 0.07650 0.07950 0.48150 0.0390 Uiso calc R 1.000
H H18 0.52010 0.05770 -0.15650 0.0500 Uiso calc R 1.000
H H19 0.69640 0.01060 -0.20430 0.0560 Uiso calc R 1.000
H H21 0.69870 0.06530 -0.43900 0.0500 Uiso calc R 1.000
H H22 0.52130 0.11180 -0.39050 0.0490 Uiso calc R 1.000
H H23A 0.52430 0.18600 -0.14900 0.0350 Uiso calc R 1.000
H H23B 0.49070 0.22600 -0.09590 0.0350 Uiso calc R 1.000
H H24A 0.60350 0.24240 -0.22800 0.0400 Uiso calc R 1.000
H H24B 0.47060 0.21900 -0.28150 0.0400 Uiso calc R 1.000
H H25A 0.21470 0.24500 -0.28610 0.0360 Uiso calc R 1.000
H H25B 0.18050 0.28540 -0.23510 0.0360 Uiso calc R 1.000
H H26A 0.22440 0.25300 -0.09990 0.0330 Uiso calc R 1.000
H H26B 0.09360 0.22950 -0.15520 0.0330 Uiso calc R 1.000
H H27A 0.00680 0.13200 -0.26620 0.0400 Uiso calc R 1.000
H H27B 0.07320 0.17650 -0.26720 0.0400 Uiso calc R 1.000
H H28A -0.15130 0.20110 -0.20900 0.0490 Uiso calc R 1.000
H H28B -0.19530 0.17660 -0.29550 0.0490 Uiso calc R 1.000
H H29A -0.26850 0.12880 -0.06600 0.0520 Uiso calc R 1.000
H H29B -0.19360 0.17220 -0.07070 0.0520 Uiso calc R 1.000
H H30A -0.00220 0.12500 -0.03480 0.0500 Uiso calc R 1.000
H H30B -0.04510 0.10050 -0.12190 0.0500 Uiso calc R 1.000
H H77 0.56310 0.06960 0.22600 0.0570 Uiso calc R 1.000
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'
Er Er -0.2586 4.9576 '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'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Er1 O1W . . . 80.46(12) yes
O1 Er1 O7 . . . 151.50(13) yes
O1 Er1 O13 . . . 126.89(11) yes
O1 Er1 O14 . . . 80.24(11) yes
O1 Er1 O16 . . . 74.38(11) yes
O1 Er1 O17 . . . 125.38(12) yes
O1 Er1 O19 . . . 83.98(11) yes
O1 Er1 O20 . . . 76.31(17) yes
O1W Er1 O7 . . . 92.58(12) yes
O1W Er1 O13 . . . 72.10(12) yes
O1W Er1 O14 . . . 83.08(13) yes
O1W Er1 O16 . . . 146.59(12) yes
O1W Er1 O17 . . . 143.16(14) yes
O1W Er1 O19 . . . 130.65(14) yes
O1W Er1 O20 . . . 74.22(17) yes
O7 Er1 O13 . . . 75.51(12) yes
O7 Er1 O14 . . . 126.64(12) yes
O7 Er1 O16 . . . 119.82(12) yes
O7 Er1 O17 . . . 75.36(12) yes
O7 Er1 O19 . . . 79.77(12) yes
O7 Er1 O20 . . . 75.20(17) yes
O13 Er1 O14 . . . 52.48(11) yes
O13 Er1 O16 . . . 106.27(12) yes
O13 Er1 O17 . . . 71.20(13) yes
O13 Er1 O19 . . . 147.26(12) yes
O13 Er1 O20 . . . 133.67(16) yes
O14 Er1 O16 . . . 71.39(12) yes
O14 Er1 O17 . . . 77.26(13) yes
O14 Er1 O19 . . . 139.40(12) yes
O14 Er1 O20 . . . 149.59(16) yes
O16 Er1 O17 . . . 51.39(11) yes
O16 Er1 O19 . . . 68.38(13) yes
O16 Er1 O20 . . . 119.32(16) yes
O17 Er1 O19 . . . 82.08(15) yes
O17 Er1 O20 . . . 132.54(17) yes
O19 Er1 O20 . . . 56.62(17) yes
O1 P1 N1 . . . 105.0(2) no
O1 P1 N3 . . . 115.4(2) no
O1 P1 N4 . . . 110.5(2) no
N1 P1 N3 . . . 106.0(2) no
N1 P1 N4 . . . 114.5(2) no
N3 P1 N4 . . . 105.5(2) no
O7 P2 N5 . . . 104.0(2) no
O7 P2 N7 . . . 118.3(2) no
O7 P2 N8 . . . 109.3(2) no
N5 P2 N7 . . . 104.8(2) no
N5 P2 N8 . . . 114.6(2) no
N7 P2 N8 . . . 106.2(2) no
Er1 O1 P1 . . . 150.1(2) no
C9 O5 C10 . . . 109.0(4) no
C13 O6 C14 . . . 110.4(4) no
Er1 O7 P2 . . . 155.8(2) no
C24 O11 C25 . . . 110.4(4) no
C28 O12 C29 . . . 110.1(4) no
Er1 O13 N9 . . . 95.1(3) no
Er1 O14 N9 . . . 96.2(3) no
Er1 O16 N10 . . . 95.7(3) no
Er1 O17 N10 . . . 97.9(3) no
Er1 O19 N11 . . . 94.9(4) no
Er1 O20 N11 . . . 89.9(4) no
H1WA O1W H1WB . . . 106(6) no
Er1 O1W H1WA . . . 124(5) no
Er1 O1W H1WB . . . 123(4) no
P1 N1 C1 . . . 129.6(4) no
O4 N2 C5 . . . 117.7(6) no
O3 N2 O4 . . . 123.8(7) no
O3 N2 C5 . . . 118.5(7) no
P1 N3 C8 . . . 121.0(3) no
P1 N3 C11 . . . 115.1(3) no
C8 N3 C11 . . . 111.2(4) no
P1 N4 C12 . . . 122.0(3) no
C12 N4 C15 . . . 111.3(4) no
P1 N4 C15 . . . 126.1(3) no
P2 N5 C16 . . . 125.6(4) no
O10 N6 C20 . . . 118.6(6) no
O9 N6 O10 . . . 122.2(6) no
O9 N6 C20 . . . 119.2(6) no
P2 N7 C23 . . . 121.2(3) no
P2 N7 C26 . . . 125.0(3) no
C23 N7 C26 . . . 110.1(4) no
P2 N8 C27 . . . 125.0(4) no
P2 N8 C30 . . . 120.0(4) no
C27 N8 C30 . . . 110.4(4) no
O13 N9 O15 . . . 121.7(5) no
O13 N9 O14 . . . 115.5(4) no
O14 N9 O15 . . . 122.8(5) no
O16 N10 O17 . . . 115.0(4) no
O16 N10 O18 . . . 122.7(5) no
O17 N10 O18 . . . 122.3(5) no
O20 N11 O21 . . . 118.7(7) no
O19 N11 O21 . . . 122.8(7) no
O19 N11 O20 . . . 118.5(6) no
C1 N1 H1N . . . 127(3) no
P1 N1 H1N . . . 104(3) no
C16 N5 H5N . . . 123(3) no
P2 N5 H5N . . . 111(3) no
N1 C1 C2 . . . 116.9(4) no
O2 C1 N1 . . . 122.0(5) no
O2 C1 C2 . . . 121.1(5) no
C1 C2 C3 . . . 118.4(4) no
C1 C2 C7 . . . 122.6(5) no
C3 C2 C7 . . . 119.0(5) no
C2 C3 C4 . . . 122.4(6) no
C3 C4 C5 . . . 117.2(6) no
N2 C5 C4 . . . 118.3(6) no
N2 C5 C6 . . . 117.8(6) no
C4 C5 C6 . . . 123.9(6) no
C5 C6 C7 . . . 117.7(6) no
C2 C7 C6 . . . 119.6(6) no
N3 C8 C9 . . . 109.8(4) no
O5 C9 C8 . . . 112.0(4) no
O5 C10 C11 . . . 110.0(4) no
N3 C11 C10 . . . 110.5(5) no
N4 C12 C13 . . . 108.7(4) no
O6 C13 C12 . . . 110.7(4) no
O6 C14 C15 . . . 111.9(4) no
N4 C15 C14 . . . 108.6(4) no
O8 C16 N5 . . . 121.8(5) no
O8 C16 C17 . . . 120.4(4) no
N5 C16 C17 . . . 117.8(4) no
C16 C17 C18 . . . 123.8(5) no
C16 C17 C22 . . . 116.7(5) no
C18 C17 C22 . . . 119.5(5) no
C17 C18 C19 . . . 120.5(6) no
C18 C19 C20 . . . 118.4(6) no
N6 C20 C19 . . . 119.1(5) no
N6 C20 C21 . . . 118.2(5) no
C19 C20 C21 . . . 122.7(6) no
C20 C21 C22 . . . 118.0(6) no
C17 C22 C21 . . . 121.0(5) no
N7 C23 C24 . . . 109.8(4) no
O11 C24 C23 . . . 111.5(4) no
O11 C25 C26 . . . 110.7(4) no
N7 C26 C25 . . . 109.6(4) no
N8 C27 C28 . . . 108.6(4) no
O12 C28 C27 . . . 113.0(5) no
O12 C29 C30 . . . 110.6(5) no
N8 C30 C29 . . . 109.2(5) no
C2 C3 H3 . . . 119.00 no
C4 C3 H3 . . . 119.00 no
C3 C4 H4 . . . 121.00 no
C5 C4 H4 . . . 122.00 no
C5 C6 H6 . . . 121.00 no
C7 C6 H6 . . . 121.00 no
C2 C7 H77 . . . 120.00 no
C6 C7 H77 . . . 120.00 no
N3 C8 H8A . . . 110.00 no
N3 C8 H8B . . . 110.00 no
C9 C8 H8A . . . 110.00 no
C9 C8 H8B . . . 110.00 no
H8A C8 H8B . . . 108.00 no
O5 C9 H9A . . . 109.00 no
O5 C9 H9B . . . 109.00 no
C8 C9 H9A . . . 109.00 no
C8 C9 H9B . . . 109.00 no
H9A C9 H9B . . . 108.00 no
O5 C10 H10A . . . 110.00 no
O5 C10 H10B . . . 110.00 no
C11 C10 H10A . . . 110.00 no
C11 C10 H10B . . . 110.00 no
H10A C10 H10B . . . 108.00 no
N3 C11 H11A . . . 110.00 no
N3 C11 H11B . . . 110.00 no
C10 C11 H11A . . . 110.00 no
C10 C11 H11B . . . 110.00 no
H11A C11 H11B . . . 108.00 no
N4 C12 H12A . . . 110.00 no
N4 C12 H12B . . . 110.00 no
C13 C12 H12A . . . 110.00 no
C13 C12 H12B . . . 110.00 no
H12A C12 H12B . . . 108.00 no
O6 C13 H13A . . . 109.00 no
O6 C13 H13B . . . 109.00 no
C12 C13 H13A . . . 109.00 no
C12 C13 H13B . . . 110.00 no
H13A C13 H13B . . . 108.00 no
O6 C14 H14A . . . 109.00 no
O6 C14 H14B . . . 109.00 no
C15 C14 H14A . . . 109.00 no
C15 C14 H14B . . . 109.00 no
H14A C14 H14B . . . 108.00 no
N4 C15 H15A . . . 110.00 no
N4 C15 H15B . . . 110.00 no
C14 C15 H15A . . . 110.00 no
C14 C15 H15B . . . 110.00 no
H15A C15 H15B . . . 108.00 no
C17 C18 H18 . . . 120.00 no
C19 C18 H18 . . . 120.00 no
C18 C19 H19 . . . 121.00 no
C20 C19 H19 . . . 121.00 no
C20 C21 H21 . . . 121.00 no
C22 C21 H21 . . . 121.00 no
C17 C22 H22 . . . 119.00 no
C21 C22 H22 . . . 120.00 no
N7 C23 H23A . . . 110.00 no
N7 C23 H23B . . . 110.00 no
C24 C23 H23A . . . 110.00 no
C24 C23 H23B . . . 110.00 no
H23A C23 H23B . . . 108.00 no
O11 C24 H24A . . . 109.00 no
O11 C24 H24B . . . 109.00 no
C23 C24 H24A . . . 109.00 no
C23 C24 H24B . . . 109.00 no
H24A C24 H24B . . . 108.00 no
O11 C25 H25A . . . 109.00 no
O11 C25 H25B . . . 110.00 no
C26 C25 H25A . . . 110.00 no
C26 C25 H25B . . . 110.00 no
H25A C25 H25B . . . 108.00 no
N7 C26 H26A . . . 110.00 no
N7 C26 H26B . . . 110.00 no
C25 C26 H26A . . . 110.00 no
C25 C26 H26B . . . 110.00 no
H26A C26 H26B . . . 108.00 no
N8 C27 H27A . . . 110.00 no
N8 C27 H27B . . . 110.00 no
C28 C27 H27A . . . 110.00 no
C28 C27 H27B . . . 110.00 no
H27A C27 H27B . . . 108.00 no
O12 C28 H28A . . . 109.00 no
O12 C28 H28B . . . 109.00 no
C27 C28 H28A . . . 109.00 no
C27 C28 H28B . . . 109.00 no
H28A C28 H28B . . . 108.00 no
O12 C29 H29A . . . 110.00 no
O12 C29 H29B . . . 110.00 no
C30 C29 H29A . . . 110.00 no
C30 C29 H29B . . . 110.00 no
H29A C29 H29B . . . 108.00 no
N8 C30 H30A . . . 110.00 no
N8 C30 H30B . . . 110.00 no
C29 C30 H30A . . . 110.00 no
C29 C30 H30B . . . 110.00 no
H30A C30 H30B . . . 108.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Er1 O1 . . 2.275(3) yes
Er1 O1W . . 2.313(4) yes
Er1 O7 . . 2.249(3) yes
Er1 O13 . . 2.445(4) yes
Er1 O14 . . 2.430(4) yes
Er1 O16 . . 2.487(3) yes
Er1 O17 . . 2.444(4) yes
Er1 O19 . . 2.383(4) yes
Er1 O20 . . 2.456(6) yes
P1 O1 . . 1.493(3) no
P1 N1 . . 1.677(4) no
P1 N3 . . 1.639(4) no
P1 N4 . . 1.607(4) no
P2 O7 . . 1.491(3) no
P2 N5 . . 1.684(5) no
P2 N7 . . 1.615(4) no
P2 N8 . . 1.613(5) no
O2 C1 . . 1.217(7) no
O3 N2 . . 1.217(9) no
O4 N2 . . 1.221(11) no
O5 C9 . . 1.430(7) no
O5 C10 . . 1.443(6) no
O6 C13 . . 1.440(6) no
O6 C14 . . 1.428(6) no
O8 C16 . . 1.217(6) no
O9 N6 . . 1.218(9) no
O10 N6 . . 1.218(9) no
O11 C24 . . 1.423(6) no
O11 C25 . . 1.442(6) no
O12 C28 . . 1.427(8) no
O12 C29 . . 1.434(8) no
O13 N9 . . 1.281(6) no
O14 N9 . . 1.268(6) no
O15 N9 . . 1.220(6) no
O16 N10 . . 1.270(6) no
O17 N10 . . 1.266(6) no
O18 N10 . . 1.214(6) no
O19 N11 . . 1.301(9) no
O20 N11 . . 1.371(9) no
O21 N11 . . 1.272(9) no
O1W H1WA . . 0.84(5) no
O1W H1WB . . 0.84(5) no
N1 C1 . . 1.353(7) no
N2 C5 . . 1.480(9) no
N3 C8 . . 1.476(6) no
N3 C11 . . 1.469(7) no
N4 C12 . . 1.472(6) no
N4 C15 . . 1.476(6) no
N5 C16 . . 1.381(7) no
N6 C20 . . 1.460(8) no
N7 C23 . . 1.469(6) no
N7 C26 . . 1.473(6) no
N8 C30 . . 1.487(7) no
N8 C27 . . 1.476(7) no
N1 H1N . . 0.86(3) no
N5 H5N . . 0.86(5) no
C1 C2 . . 1.512(7) no
C2 C3 . . 1.374(8) no
C2 C7 . . 1.396(8) no
C3 C4 . . 1.374(9) no
C4 C5 . . 1.346(10) no
C5 C6 . . 1.387(9) no
C6 C7 . . 1.390(10) no
C8 C9 . . 1.504(8) no
C10 C11 . . 1.509(9) no
C12 C13 . . 1.502(8) no
C14 C15 . . 1.511(8) no
C16 C17 . . 1.506(7) no
C17 C22 . . 1.388(8) no
C17 C18 . . 1.377(8) no
C18 C19 . . 1.384(9) no
C19 C20 . . 1.378(9) no
C20 C21 . . 1.372(8) no
C21 C22 . . 1.380(8) no
C23 C24 . . 1.510(7) no
C25 C26 . . 1.522(7) no
C27 C28 . . 1.502(8) no
C29 C30 . . 1.500(8) no
C3 H3 . . 0.9500 no
C4 H4 . . 0.9500 no
C6 H6 . . 0.9500 no
C7 H77 . . 0.9500 no
C8 H8A . . 0.9900 no
C8 H8B . . 0.9900 no
C9 H9A . . 0.9900 no
C9 H9B . . 0.9900 no
C10 H10A . . 0.9900 no
C10 H10B . . 0.9900 no
C11 H11A . . 0.9900 no
C11 H11B . . 0.9900 no
C12 H12A . . 0.9900 no
C12 H12B . . 0.9900 no
C13 H13A . . 0.9900 no
C13 H13B . . 0.9900 no
C14 H14A . . 0.9900 no
C14 H14B . . 0.9900 no
C15 H15A . . 0.9900 no
C15 H15B . . 0.9900 no
C18 H18 . . 0.9500 no
C19 H19 . . 0.9500 no
C21 H21 . . 0.9500 no
C22 H22 . . 0.9500 no
C23 H23A . . 0.9900 no
C23 H23B . . 0.9900 no
C24 H24A . . 0.9900 no
C24 H24B . . 0.9900 no
C25 H25A . . 0.9900 no
C25 H25B . . 0.9900 no
C26 H26A . . 0.9900 no
C26 H26B . . 0.9900 no
C27 H27A . . 0.9900 no
C27 H27B . . 0.9900 no
C28 H28A . . 0.9900 no
C28 H28B . . 0.9900 no
C29 H29A . . 0.9900 no
C29 H29B . . 0.9900 no
C30 H30A . . 0.9900 no
C30 H30B . . 0.9900 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1WA O5 4_454 0.84(5) 1.93(5) 2.753(5) 169(7) yes
N1 H1N O16 . 0.86(3) 2.11(3) 2.887(6) 150(3) yes
N1 H1N O19 . 0.86(3) 2.53(3) 3.184(6) 134(3) yes
O1W H1WB O11 4_455 0.84(5) 2.01(5) 2.807(5) 158(6) yes
C3 H3 O2 . 0.9500 2.4800 2.802(8) 100.00 no
C8 H8B O6 1_655 0.9900 2.4800 3.328(6) 144.00 no
C8 H8B N1 . 0.9900 2.5300 2.965(7) 106.00 no
C12 H12B O1 . 0.9900 2.4500 2.960(6) 111.00 no
C12 H12B O20 . 0.9900 2.5500 3.453(8) 152.00 no
C14 H14B O15 4_455 0.9900 2.5400 3.437(7) 151.00 no
C21 H21 O6 1_654 0.9500 2.5800 3.357(7) 139.00 no
C22 H22 O8 . 0.9500 2.4400 2.760(7) 100.00 no
C23 H23A O12 1_655 0.9900 2.3700 3.275(7) 152.00 no
C23 H23A N5 . 0.9900 2.5100 3.027(7) 112.00 no
C26 H26A O13 . 0.9900 2.5000 3.202(6) 127.00 no
C26 H26B N8 . 0.9900 2.5800 3.063(7) 110.00 no
C27 H27A O3 3_655 0.9900 2.4900 3.443(8) 161.00 no
C28 H28B O15 4_454 0.9900 2.5400 3.125(8) 118.00 no
C30 H30A O7 . 0.9900 2.4100 2.912(6) 111.00 no
C30 H30A O20 . 0.9900 2.5000 3.489(9) 177.00 no
C7 H77 O19 . 0.9500 2.5600 3.413(8) 149.00 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1W Er1 O1 P1 . . . . 169.5(4) no
O7 Er1 O1 P1 . . . . 91.9(5) no
O13 Er1 O1 P1 . . . . -131.5(4) no
O14 Er1 O1 P1 . . . . -105.9(4) no
O16 Er1 O1 P1 . . . . -32.7(4) no
O17 Er1 O1 P1 . . . . -39.3(5) no
O19 Er1 O1 P1 . . . . 36.5(4) no
O20 Er1 O1 P1 . . . . 93.6(4) no
O1 Er1 O7 P2 . . . . 140.6(5) no
O1W Er1 O7 P2 . . . . 65.9(5) no
O13 Er1 O7 P2 . . . . -4.9(5) no
O14 Er1 O7 P2 . . . . -17.4(6) no
O16 Er1 O7 P2 . . . . -105.5(5) no
O17 Er1 O7 P2 . . . . -78.8(5) no
O19 Er1 O7 P2 . . . . -163.2(6) no
O20 Er1 O7 P2 . . . . 138.8(6) no
O1 Er1 O13 N9 . . . . 37.7(3) no
O1W Er1 O13 N9 . . . . 100.3(3) no
O7 Er1 O13 N9 . . . . -162.1(3) no
O14 Er1 O13 N9 . . . . 5.2(2) no
O16 Er1 O13 N9 . . . . -44.7(3) no
O17 Er1 O13 N9 . . . . -82.9(3) no
O19 Er1 O13 N9 . . . . -119.9(3) no
O20 Er1 O13 N9 . . . . 145.6(3) no
O1 Er1 O14 N9 . . . . -159.5(3) no
O1W Er1 O14 N9 . . . . -78.0(3) no
O7 Er1 O14 N9 . . . . 10.1(3) no
O13 Er1 O14 N9 . . . . -5.3(2) no
O16 Er1 O14 N9 . . . . 123.9(3) no
O17 Er1 O14 N9 . . . . 70.7(3) no
O19 Er1 O14 N9 . . . . 131.9(3) no
O20 Er1 O14 N9 . . . . -119.6(4) no
O1 Er1 O16 N10 . . . . -174.5(3) no
O1W Er1 O16 N10 . . . . -131.9(3) no
O7 Er1 O16 N10 . . . . 32.5(3) no
O13 Er1 O16 N10 . . . . -49.9(3) no
O14 Er1 O16 N10 . . . . -89.7(3) no
O17 Er1 O16 N10 . . . . -1.4(3) no
O19 Er1 O16 N10 . . . . 95.9(3) no
O20 Er1 O16 N10 . . . . 121.6(3) no
O1 Er1 O17 N10 . . . . 9.6(4) no
O1W Er1 O17 N10 . . . . 137.1(3) no
O7 Er1 O17 N10 . . . . -148.6(3) no
O13 Er1 O17 N10 . . . . 132.0(3) no
O14 Er1 O17 N10 . . . . 77.6(3) no
O16 Er1 O17 N10 . . . . 1.4(3) no
O19 Er1 O17 N10 . . . . -67.2(3) no
O20 Er1 O17 N10 . . . . -95.4(4) no
O1 Er1 O19 N11 . . . . 80.1(3) no
O1W Er1 O19 N11 . . . . 8.2(4) no
O7 Er1 O19 N11 . . . . -76.4(3) no
O13 Er1 O19 N11 . . . . -117.7(4) no
O14 Er1 O19 N11 . . . . 147.5(3) no
O16 Er1 O19 N11 . . . . 155.7(3) no
O17 Er1 O19 N11 . . . . -152.9(3) no
O20 Er1 O19 N11 . . . . 2.5(3) no
O1 Er1 O20 N11 . . . . -94.2(4) no
O1W Er1 O20 N11 . . . . -178.0(4) no
O7 Er1 O20 N11 . . . . 85.0(4) no
O13 Er1 O20 N11 . . . . 137.4(3) no
O14 Er1 O20 N11 . . . . -134.8(4) no
O16 Er1 O20 N11 . . . . -31.2(4) no
O17 Er1 O20 N11 . . . . 31.6(5) no
O19 Er1 O20 N11 . . . . -2.4(3) no
N1 P1 O1 Er1 . . . . -5.6(5) no
N3 P1 O1 Er1 . . . . 110.8(4) no
N4 P1 O1 Er1 . . . . -129.6(4) no
O1 P1 N1 C1 . . . . -164.2(5) no
N3 P1 N1 C1 . . . . 73.1(5) no
N4 P1 N1 C1 . . . . -42.8(5) no
O1 P1 N3 C8 . . . . -88.0(4) no
O1 P1 N3 C11 . . . . 50.5(4) no
N1 P1 N3 C8 . . . . 27.8(4) no
N1 P1 N3 C11 . . . . 166.3(4) no
N4 P1 N3 C8 . . . . 149.7(4) no
N4 P1 N3 C11 . . . . -71.8(4) no
O1 P1 N4 C12 . . . . 22.6(5) no
O1 P1 N4 C15 . . . . -167.3(4) no
N1 P1 N4 C12 . . . . -95.7(4) no
N1 P1 N4 C15 . . . . 74.4(5) no
N3 P1 N4 C12 . . . . 148.1(4) no
N3 P1 N4 C15 . . . . -41.8(5) no
N5 P2 O7 Er1 . . . . 131.6(5) no
N7 P2 O7 Er1 . . . . 16.0(6) no
N8 P2 O7 Er1 . . . . -105.6(5) no
O7 P2 N5 C16 . . . . -175.8(4) no
N7 P2 N5 C16 . . . . -51.0(5) no
N8 P2 N5 C16 . . . . 65.0(5) no
O7 P2 N7 C23 . . . . 71.1(4) no
O7 P2 N7 C26 . . . . -85.2(4) no
N5 P2 N7 C23 . . . . -44.1(4) no
N5 P2 N7 C26 . . . . 159.6(4) no
N8 P2 N7 C23 . . . . -165.8(4) no
N8 P2 N7 C26 . . . . 38.0(5) no
O7 P2 N8 C27 . . . . -179.1(4) no
O7 P2 N8 C30 . . . . -25.5(5) no
N5 P2 N8 C27 . . . . -63.0(5) no
N5 P2 N8 C30 . . . . 90.7(4) no
N7 P2 N8 C27 . . . . 52.2(5) no
N7 P2 N8 C30 . . . . -154.1(4) no
C10 O5 C9 C8 . . . . 61.2(5) no
C9 O5 C10 C11 . . . . -61.2(6) no
C14 O6 C13 C12 . . . . 59.8(6) no
C13 O6 C14 C15 . . . . -58.7(6) no
C25 O11 C24 C23 . . . . -58.9(5) no
C24 O11 C25 C26 . . . . 58.6(5) no
C29 O12 C28 C27 . . . . 58.7(6) no
C28 O12 C29 C30 . . . . -59.1(6) no
Er1 O13 N9 O14 . . . . -8.8(4) no
Er1 O13 N9 O15 . . . . 171.0(4) no
Er1 O14 N9 O13 . . . . 8.9(4) no
Er1 O14 N9 O15 . . . . -170.9(4) no
Er1 O16 N10 O17 . . . . 2.3(5) no
Er1 O16 N10 O18 . . . . -179.5(5) no
Er1 O17 N10 O16 . . . . -2.4(5) no
Er1 O17 N10 O18 . . . . 179.5(5) no
Er1 O19 N11 O20 . . . . -4.3(6) no
Er1 O19 N11 O21 . . . . 173.4(6) no
Er1 O20 N11 O19 . . . . 4.2(6) no
Er1 O20 N11 O21 . . . . -173.6(6) no
P1 N1 C1 O2 . . . . -6.5(8) no
P1 N1 C1 C2 . . . . 174.4(4) no
O3 N2 C5 C4 . . . . -0.1(9) no
O3 N2 C5 C6 . . . . 179.8(6) no
O4 N2 C5 C4 . . . . 179.1(6) no
O4 N2 C5 C6 . . . . -1.0(9) no
P1 N3 C8 C9 . . . . -167.3(4) no
C11 N3 C8 C9 . . . . 52.7(6) no
P1 N3 C11 C10 . . . . 163.3(4) no
C8 N3 C11 C10 . . . . -54.3(6) no
P1 N4 C12 C13 . . . . -130.6(4) no
C15 N4 C12 C13 . . . . 58.0(6) no
P1 N4 C15 C14 . . . . 132.7(4) no
C12 N4 C15 C14 . . . . -56.3(6) no
P2 N5 C16 O8 . . . . -0.3(8) no
P2 N5 C16 C17 . . . . 179.5(4) no
O9 N6 C20 C19 . . . . -177.1(6) no
O9 N6 C20 C21 . . . . 5.7(8) no
O10 N6 C20 C19 . . . . 5.1(9) no
O10 N6 C20 C21 . . . . -172.1(6) no
P2 N7 C23 C24 . . . . 144.0(4) no
C26 N7 C23 C24 . . . . -56.6(5) no
P2 N7 C26 C25 . . . . -144.8(4) no
C23 N7 C26 C25 . . . . 56.8(5) no
P2 N8 C27 C28 . . . . -148.4(4) no
C30 N8 C27 C28 . . . . 55.7(6) no
P2 N8 C30 C29 . . . . 144.9(4) no
C27 N8 C30 C29 . . . . -57.9(6) no
O2 C1 C2 C3 . . . . -6.6(8) no
O2 C1 C2 C7 . . . . 173.3(6) no
N1 C1 C2 C3 . . . . 172.6(5) no
N1 C1 C2 C7 . . . . -7.6(8) no
C1 C2 C3 C4 . . . . 179.0(5) no
C7 C2 C3 C4 . . . . -0.9(9) no
C1 C2 C7 C6 . . . . -178.8(6) no
C3 C2 C7 C6 . . . . 1.1(9) no
C2 C3 C4 C5 . . . . -0.8(9) no
C3 C4 C5 N2 . . . . -177.6(6) no
C3 C4 C5 C6 . . . . 2.5(10) no
N2 C5 C6 C7 . . . . 177.8(6) no
C4 C5 C6 C7 . . . . -2.3(10) no
C5 C6 C7 C2 . . . . 0.4(10) no
N3 C8 C9 O5 . . . . -56.8(6) no
O5 C10 C11 N3 . . . . 58.4(6) no
N4 C12 C13 O6 . . . . -59.0(6) no
O6 C14 C15 N4 . . . . 56.4(6) no
O8 C16 C17 C18 . . . . -168.9(5) no
O8 C16 C17 C22 . . . . 10.0(8) no
N5 C16 C17 C18 . . . . 11.4(8) no
N5 C16 C17 C22 . . . . -169.8(5) no
C16 C17 C18 C19 . . . . -179.4(6) no
C22 C17 C18 C19 . . . . 1.9(9) no
C16 C17 C22 C21 . . . . 179.1(5) no
C18 C17 C22 C21 . . . . -2.1(9) no
C17 C18 C19 C20 . . . . -0.5(9) no
C18 C19 C20 N6 . . . . -177.8(6) no
C18 C19 C20 C21 . . . . -0.8(9) no
N6 C20 C21 C22 . . . . 177.6(5) no
C19 C20 C21 C22 . . . . 0.6(9) no
C20 C21 C22 C17 . . . . 0.8(9) no
N7 C23 C24 O11 . . . . 58.0(5) no
O11 C25 C26 N7 . . . . -57.7(5) no
N8 C27 C28 O12 . . . . -56.7(6) no
O12 C29 C30 N8 . . . . 59.1(6) no
