#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:54:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179268 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/88/4318804.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_4318804
loop_
_publ_author_name
'Akira Onoda'
'Yusuke Yamada'
'Taka-aki Okamura'
'Hitoshi Yamamoto'
'Norikazu Ueyama'
_publ_section_title
;
 Mononuclear Ca(II)-Bulky Aryl-Phosphate Monoanion and Dianion Complexes
 with Ortho-Amide Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6038
_journal_page_last               6047
_journal_paper_doi               10.1021/ic010570f
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C51 H42 N3 O6 P'
_chemical_formula_weight         823.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.009(5)
_cell_length_b                   17.797(4)
_cell_length_c                   31.461(5)
_cell_measurement_temperature    296
_cell_volume                     8404(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2474
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8133
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.122
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3456
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.2918
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                2001
_reflns_number_total             7403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010570f_2.cif
_cod_data_source_block           2a
_cod_original_cell_volume        8404(3)
_cod_database_code               4318804
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
P1 P 0.13894(11) 0.06248(9) 0.24544(6) 0.0539(4) Uani 1 1 d . . .
O1 O 0.2316(3) -0.1903(2) 0.15666(12) 0.0599(12) Uani 1 1 d . . .
O2 O 0.3326(3) -0.1120(3) 0.33675(15) 0.0813(15) Uani 1 1 d . . .
O10 O 0.2047(2) -0.00938(18) 0.24706(11) 0.0442(9) Uani 1 1 d . . .
O11 O 0.0929(3) 0.0629(3) 0.28942(12) 0.0649(12) Uani 1 1 d . . .
H4 H 0.0394 0.0554 0.2864 0.078 Uiso 1 1 calc R . .
O12 O 0.2017(3) 0.1265(2) 0.24011(16) 0.0814(15) Uani 1 1 d . . .
O13 O 0.0727(3) 0.0491(3) 0.21027(12) 0.0665(13) Uani 1 1 d . . .
N1 N 0.1404(3) -0.1003(3) 0.18126(14) 0.0477(12) Uani 1 1 d . . .
H1 H 0.1093 -0.0611 0.1753 0.057 Uiso 1 1 calc R . .
N2 N 0.2014(3) -0.0542(3) 0.33105(13) 0.0499(12) Uani 1 1 d . . .
H2 H 0.1668 -0.0190 0.3399 0.060 Uiso 1 1 calc R . .
N3 N 0.1258(3) 0.2508(3) 0.21897(16) 0.0552(14) Uani 1 1 d . . .
H3 H 0.1522 0.2106 0.2273 0.066 Uiso 1 1 calc R . .
C11 C 0.1693(3) -0.0797(3) 0.25632(19) 0.0420(14) Uani 1 1 d . . .
C12 C 0.1418(4) -0.1273(3) 0.22371(17) 0.0469(15) Uani 1 1 d . . .
C13 C 0.1181(4) -0.2008(3) 0.23339(19) 0.0608(19) Uani 1 1 d . . .
H5 H 0.1000 -0.2335 0.2120 0.073 Uiso 1 1 calc R . .
C14 C 0.1217(5) -0.2248(4) 0.2751(2) 0.075(2) Uani 1 1 d . . .
H6 H 0.1064 -0.2742 0.2814 0.091 Uiso 1 1 calc R . .
C15 C 0.1474(4) -0.1774(3) 0.30766(19) 0.0615(18) Uani 1 1 d . . .
H7 H 0.1485 -0.1945 0.3356 0.074 Uiso 1 1 calc R . .
C16 C 0.1714(4) -0.1049(3) 0.29825(17) 0.0469(15) Uani 1 1 d . . .
C17 C 0.1868(4) -0.1347(3) 0.14996(18) 0.0447(15) Uani 1 1 d . . .
C18 C 0.1694(4) -0.1070(3) 0.10360(17) 0.0429(14) Uani 1 1 d . . .
C19 C 0.2831(4) -0.0618(3) 0.34779(17) 0.0490(15) Uani 1 1 d . . .
C20 C 0.3131(4) -0.0033(3) 0.38139(17) 0.0445(15) Uani 1 1 d . . .
C21 C 0.1690(4) -0.0205(3) 0.0980(2) 0.0496(16) Uani 1 1 d . . .
C22 C 0.2018(4) 0.0305(3) 0.1275(2) 0.0581(18) Uani 1 1 d . . .
H13 H 0.2238 0.0128 0.1532 0.070 Uiso 1 1 calc R . .
C23 C 0.2029(5) 0.1068(4) 0.1195(3) 0.074(2) Uani 1 1 d . . .
H14 H 0.2243 0.1394 0.1403 0.089 Uiso 1 1 calc R . .
C24 C 0.1731(5) 0.1352(4) 0.0820(3) 0.084(3) Uani 1 1 d . . .
H15 H 0.1741 0.1867 0.0769 0.101 Uiso 1 1 calc R . .
C25 C 0.1416(5) 0.0860(5) 0.0516(3) 0.086(3) Uani 1 1 d . . .
H16 H 0.1209 0.1045 0.0257 0.104 Uiso 1 1 calc R . .
C26 C 0.1403(4) 0.0088(4) 0.0591(2) 0.0707(19) Uani 1 1 d . . .
H17 H 0.1203 -0.0237 0.0379 0.085 Uiso 1 1 calc R . .
C31 C 0.2471(4) -0.1343(3) 0.07502(17) 0.0451(14) Uani 1 1 d . . .
C32 C 0.2310(4) -0.1646(4) 0.0355(2) 0.0628(19) Uani 1 1 d . . .
H18 H 0.1727 -0.1713 0.0263 0.075 Uiso 1 1 calc R . .
C33 C 0.3014(5) -0.1854(4) 0.0094(2) 0.077(2) Uani 1 1 d . . .
H19 H 0.2899 -0.2050 -0.0175 0.093 Uiso 1 1 calc R . .
C34 C 0.3871(5) -0.1771(4) 0.0228(2) 0.078(2) Uani 1 1 d . . .
H20 H 0.4340 -0.1921 0.0054 0.094 Uiso 1 1 calc R . .
C35 C 0.4041(5) -0.1468(4) 0.0619(2) 0.070(2) Uani 1 1 d . . .
H21 H 0.4627 -0.1403 0.0708 0.084 Uiso 1 1 calc R . .
C36 C 0.3347(4) -0.1255(3) 0.0883(2) 0.0569(17) Uani 1 1 d . . .
H22 H 0.3467 -0.1054 0.1150 0.068 Uiso 1 1 calc R . .
C41 C 0.0802(4) -0.1468(3) 0.09330(17) 0.0427(15) Uani 1 1 d . . .
C42 C 0.0017(5) -0.1086(3) 0.08849(19) 0.0597(17) Uani 1 1 d . . .
H8 H 0.0012 -0.0565 0.0903 0.072 Uiso 1 1 calc R . .
C43 C -0.0768(4) -0.1466(4) 0.0810(2) 0.067(2) Uani 1 1 d . . .
H9 H -0.1291 -0.1198 0.0764 0.081 Uiso 1 1 calc R . .
C44 C -0.0784(5) -0.2229(4) 0.0803(2) 0.066(2) Uani 1 1 d . . .
H10 H -0.1318 -0.2484 0.0761 0.079 Uiso 1 1 calc R . .
C45 C -0.0018(6) -0.2614(4) 0.0857(2) 0.073(2) Uani 1 1 d . . .
H11 H -0.0022 -0.3137 0.0846 0.087 Uiso 1 1 calc R . .
C46 C 0.0774(5) -0.2237(4) 0.0928(2) 0.0664(19) Uani 1 1 d . . .
H12 H 0.1294 -0.2509 0.0973 0.080 Uiso 1 1 calc R . .
C51 C 0.4028(5) 0.0269(3) 0.3646(2) 0.0527(16) Uani 1 1 d . . .
C52 C 0.4095(6) 0.0545(4) 0.3236(2) 0.082(2) Uani 1 1 d . . .
H23 H 0.3594 0.0541 0.3062 0.098 Uiso 1 1 calc R . .
C53 C 0.4892(8) 0.0829(5) 0.3077(3) 0.115(4) Uani 1 1 d . . .
H24 H 0.4916 0.1023 0.2803 0.138 Uiso 1 1 calc R . .
C54 C 0.5641(6) 0.0822(5) 0.3325(3) 0.106(3) Uani 1 1 d . . .
H25 H 0.6176 0.1009 0.3219 0.128 Uiso 1 1 calc R . .
C55 C 0.5600(5) 0.0542(4) 0.3725(3) 0.081(2) Uani 1 1 d . . .
H26 H 0.6108 0.0533 0.3894 0.097 Uiso 1 1 calc R . .
C56 C 0.4796(4) 0.0266(3) 0.3884(2) 0.0581(18) Uani 1 1 d . . .
H27 H 0.4779 0.0075 0.4159 0.070 Uiso 1 1 calc R . .
C61 C 0.2445(4) 0.0609(3) 0.38764(18) 0.0485(14) Uani 1 1 d . . .
C62 C 0.1684(4) 0.0479(4) 0.4121(2) 0.076(2) Uani 1 1 d . . .
H28 H 0.1619 0.0016 0.4254 0.091 Uiso 1 1 calc R . .
C63 C 0.1035(5) 0.1004(5) 0.4170(3) 0.096(3) Uani 1 1 d . . .
H29 H 0.0531 0.0892 0.4330 0.115 Uiso 1 1 calc R . .
C64 C 0.1122(5) 0.1697(5) 0.3986(3) 0.090(3) Uani 1 1 d . . .
H30 H 0.0679 0.2057 0.4020 0.108 Uiso 1 1 calc R . .
C65 C 0.1851(5) 0.1855(4) 0.3755(3) 0.087(3) Uani 1 1 d . . .
H31 H 0.1912 0.2327 0.3632 0.104 Uiso 1 1 calc R . .
C66 C 0.2515(5) 0.1319(4) 0.3699(2) 0.0704(19) Uani 1 1 d . . .
H32 H 0.3015 0.1439 0.3538 0.084 Uiso 1 1 calc R . .
C71 C 0.3274(4) -0.0426(3) 0.42448(19) 0.0472(15) Uani 1 1 d . . .
C72 C 0.3402(4) 0.0001(4) 0.4611(2) 0.0682(19) Uani 1 1 d . . .
H33 H 0.3376 0.0522 0.4591 0.082 Uiso 1 1 calc R . .
C73 C 0.3570(6) -0.0330(5) 0.5006(2) 0.091(3) Uani 1 1 d . . .
H34 H 0.3662 -0.0032 0.5245 0.110 Uiso 1 1 calc R . .
C74 C 0.3597(5) -0.1093(6) 0.5038(3) 0.093(3) Uani 1 1 d . . .
H35 H 0.3703 -0.1321 0.5299 0.112 Uiso 1 1 calc R . .
C75 C 0.3466(5) -0.1517(4) 0.4685(3) 0.076(2) Uani 1 1 d . . .
H36 H 0.3483 -0.2038 0.4707 0.092 Uiso 1 1 calc R . .
C76 C 0.3310(4) -0.1195(3) 0.4296(2) 0.0590(18) Uani 1 1 d . . .
H37 H 0.3225 -0.1504 0.4061 0.071 Uiso 1 1 calc R . .
C81 C 0.0662(5) 0.2461(4) 0.1877(2) 0.072(2) Uani 1 1 d . . .
H38 H 0.0546 0.2000 0.1748 0.086 Uiso 1 1 calc R . .
C82 C 0.0223(5) 0.3088(4) 0.1747(2) 0.081(2) Uani 1 1 d . . .
H39 H -0.0207 0.3060 0.1535 0.097 Uiso 1 1 calc R . .
C83 C 0.0426(5) 0.3757(4) 0.1932(2) 0.074(2) Uani 1 1 d . . .
H40 H 0.0134 0.4192 0.1845 0.088 Uiso 1 1 calc R . .
C84 C 0.1053(5) 0.3795(4) 0.2244(2) 0.069(2) Uani 1 1 d . . .
H41 H 0.1204 0.4254 0.2366 0.083 Uiso 1 1 calc R . .
C85 C 0.1456(4) 0.3148(4) 0.2376(2) 0.0592(17) Uani 1 1 d . . .
H42 H 0.1870 0.3160 0.2596 0.071 Uiso 1 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'
O O 0.0106 0.0060 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 P1 O13 117.2(3) . . ?
O12 P1 O11 112.3(3) . . ?
O13 P1 O11 111.3(2) . . ?
O12 P1 O10 102.9(2) . . ?
O13 P1 O10 107.5(2) . . ?
O11 P1 O10 104.4(2) . . ?
C11 O10 P1 119.0(3) . . ?
P1 O11 H4 109.5 . . ?
C17 N1 C12 121.6(5) . . ?
C17 N1 H1 119.2 . . ?
C12 N1 H1 119.2 . . ?
C19 N2 C16 120.2(5) . . ?
C19 N2 H2 119.9 . . ?
C16 N2 H2 119.9 . . ?
C85 N3 C81 122.4(6) . . ?
C85 N3 H3 118.8 . . ?
C81 N3 H3 118.8 . . ?
O10 C11 C12 120.4(5) . . ?
O10 C11 C16 118.7(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
P1 O12 1.488(4) . ?
P1 O13 1.507(4) . ?
P1 O11 1.546(4) . ?
P1 O10 1.617(4) . ?
O1 C17 1.215(6) . ?
O2 C19 1.212(6) . ?
O10 C11 1.391(6) . ?
O11 H4 0.8200 . ?
N1 C17 1.353(7) . ?
N1 C12 1.420(7) . ?
N1 H1 0.8600 . ?
N2 C19 1.342(7) . ?
N2 C16 1.442(6) . ?
N2 H2 0.8600 . ?
N3 C85 1.315(7) . ?
N3 C81 1.333(7) . ?
N3 H3 0.8600 . ?
C11 C12 1.393(7) . ?
C11 C16 1.393(7) . ?
C12 C13 1.390(8) . ?
C13 C14 1.380(8) . ?
C13 H5 0.9300 . ?
C14 C15 1.383(8) . ?
C14 H6 0.9300 . ?
C15 C16 1.372(8) . ?
C15 H7 0.9300 . ?
C17 C18 1.561(7) . ?
C18 C41 1.549(7) . ?
C18 C31 1.550(7) . ?
C18 C21 1.551(8) . ?
C19 C20 1.550(7) . ?
C20 C71 1.540(8) . ?
C20 C51 1.543(8) . ?
C20 C61 1.551(8) . ?
C21 C22 1.388(8) . ?
C21 C26 1.399(8) . ?
C22 C23 1.381(8) . ?
C22 H13 0.9300 . ?
C23 C24 1.361(10) . ?
C23 H14 0.9300 . ?
C24 C25 1.381(10) . ?
C24 H15 0.9300 . ?
C25 C26 1.395(9) . ?
C25 H16 0.9300 . ?
C26 H17 0.9300 . ?
C31 C32 1.376(8) . ?
C31 C36 1.389(7) . ?
C32 C33 1.389(8) . ?
C32 H18 0.9300 . ?
C33 C34 1.362(9) . ?
C33 H19 0.9300 . ?
C34 C35 1.369(9) . ?
C34 H20 0.9300 . ?
C35 C36 1.386(8) . ?
C35 H21 0.9300 . ?
C36 H22 0.9300 . ?
C41 C42 1.368(8) . ?
C41 C46 1.370(8) . ?
C42 C43 1.378(8) . ?
C42 H8 0.9300 . ?
C43 C44 1.358(9) . ?
C43 H9 0.9300 . ?
C44 C45 1.349(9) . ?
C44 H10 0.9300 . ?
C45 C46 1.384(9) . ?
C45 H11 0.9300 . ?
C46 H12 0.9300 . ?
C51 C56 1.375(8) . ?
C51 C52 1.384(9) . ?
C52 C53 1.391(11) . ?
C52 H23 0.9300 . ?
C53 C54 1.367(12) . ?
C53 H24 0.9300 . ?
C54 C55 1.356(10) . ?
C54 H25 0.9300 . ?
C55 C56 1.395(8) . ?
C55 H26 0.9300 . ?
C56 H27 0.9300 . ?
C61 C66 1.386(8) . ?
C61 C62 1.396(8) . ?
C62 C63 1.358(9) . ?
C62 H28 0.9300 . ?
C63 C64 1.369(11) . ?
C63 H29 0.9300 . ?
C64 C65 1.343(10) . ?
C64 H30 0.9300 . ?
C65 C66 1.390(8) . ?
C65 H31 0.9300 . ?
C66 H32 0.9300 . ?
C71 C76 1.379(8) . ?
C71 C72 1.393(8) . ?
C72 C73 1.400(9) . ?
C72 H33 0.9300 . ?
C73 C74 1.361(10) . ?
C73 H34 0.9300 . ?
C74 C75 1.357(10) . ?
C74 H35 0.9300 . ?
C75 C76 1.370(9) . ?
C75 H36 0.9300 . ?
C76 H37 0.9300 . ?
C81 C82 1.358(9) . ?
C81 H38 0.9300 . ?
C82 C83 1.362(9) . ?
C82 H39 0.9300 . ?
C83 C84 1.362(9) . ?
C83 H40 0.9300 . ?
C84 C85 1.364(8) . ?
C84 H41 0.9300 . ?
C85 H42 0.9300 . ?
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
O12 P1 O10 C11 173.4(4) . . . . ?
O13 P1 O10 C11 -62.4(4) . . . . ?
O11 P1 O10 C11 55.9(4) . . . . ?
P1 O10 C11 C12 92.4(5) . . . . ?
P1 O10 C11 C16 -94.9(5) . . . . ?
O10 C11 C12 C13 171.3(5) . . . . ?
C16 C11 C12 C13 -1.3(9) . . . . ?
O10 C11 C12 N1 -7.3(8) . . . . ?
C16 C11 C12 N1 -179.9(5) . . . . ?
C17 N1 C12 C13 -55.8(8) . . . . ?
C17 N1 C12 C11 122.8(6) . . . . ?
C11 C12 C13 C14 0.5(10) . . . . ?
N1 C12 C13 C14 179.1(6) . . . . ?
C12 C13 C14 C15 0.7(11) . . . . ?
C13 C14 C15 C16 -1.0(11) . . . . ?
C14 C15 C16 C11 0.2(10) . . . . ?
C14 C15 C16 N2 -178.0(6) . . . . ?
O10 C11 C16 C15 -171.8(5) . . . . ?
C12 C11 C16 C15 1.0(9) . . . . ?
O10 C11 C16 N2 6.4(8) . . . . ?
C12 C11 C16 N2 179.2(5) . . . . ?
C19 N2 C16 C15 74.4(8) . . . . ?
C19 N2 C16 C11 -103.8(7) . . . . ?
C12 N1 C17 O1 0.1(8) . . . . ?
C12 N1 C17 C18 171.5(5) . . . . ?
O1 C17 C18 C41 92.9(6) . . . . ?
N1 C17 C18 C41 -78.5(6) . . . . ?
O1 C17 C18 C31 -25.8(7) . . . . ?
N1 C17 C18 C31 162.7(5) . . . . ?
O1 C17 C18 C21 -142.3(6) . . . . ?
N1 C17 C18 C21 46.3(7) . . . . ?
C16 N2 C19 O2 -1.9(9) . . . . ?
C16 N2 C19 C20 177.2(5) . . . . ?
O2 C19 C20 C71 -65.2(7) . . . . ?
N2 C19 C20 C71 115.8(5) . . . . ?
O2 C19 C20 C51 52.6(7) . . . . ?
N2 C19 C20 C51 -126.5(5) . . . . ?
O2 C19 C20 C61 173.9(6) . . . . ?
N2 C19 C20 C61 -5.2(7) . . . . ?
C41 C18 C21 C22 132.6(6) . . . . ?
C31 C18 C21 C22 -103.3(6) . . . . ?
N3 C81 C82 C83 1.9(11) . . . . ?
C81 C82 C83 C84 -0.4(11) . . . . ?
C82 C83 C84 C85 -1.8(11) . . . . ?
C81 N3 C85 C84 -0.9(9) . . . . ?
C83 C84 C85 N3 2.4(10) . . . . ?
