#------------------------------------------------------------------------------
#$Date: 2018-09-24 09:49:13 +0300 (Mon, 24 Sep 2018) $
#$Revision: 211137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/39/1543999.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_1543999
loop_
_publ_author_name
'Peter E. Kraft'
'Jessica E. Mizzi'
'Robert L. LaDuc'
_publ_section_title
;
 Divalent metal sulfoisophthalate coordination polymers with isomeric
 pyridylnicotinamide coligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              449
_journal_page_last               457
_journal_paper_doi               10.1016/j.ica.2013.10.003
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C19 H15 Cu N3 O9 S'
_chemical_formula_weight         524.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.6450(10)
_cell_angle_beta                 103.5500(10)
_cell_angle_gamma                116.2830(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1424(7)
_cell_length_b                   9.8221(7)
_cell_length_c                   13.1380(10)
_cell_measurement_reflns_used    9430
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.54
_cell_volume                     995.22(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18218
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.8419
_exptl_absorpt_correction_T_min  0.7970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0301
_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)+(0.0254P)²+1.4374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                3142
_reflns_number_total             3602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-449-457-3.cif
_cod_data_source_block           p1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.10.003' was changed to
'10.1016/j.ica.2013.10.003'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1543999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.77299(4) 0.34716(3) 0.01006(2) 0.01425(10) Uani 1 1 d . . .
S2 S 1.36897(8) 0.13644(7) 0.32824(5) 0.01328(14) Uani 1 1 d . . .
O1 O 0.1921(2) -0.1355(2) -0.29164(14) 0.0222(4) Uani 1 1 d . . .
O2 O 1.3695(2) 0.0181(2) 0.38487(14) 0.0180(4) Uani 1 1 d . . .
O3 O 1.4956(2) 0.1795(2) 0.27098(14) 0.0183(4) Uani 1 1 d . . .
O4 O 1.3846(2) 0.2734(2) 0.39591(14) 0.0200(4) Uani 1 1 d . . .
O5 O 0.7275(2) 0.1253(2) 0.00342(14) 0.0182(4) Uani 1 1 d . . .
O6 O 0.9425(2) 0.32469(19) 0.12978(13) 0.0140(4) Uani 1 1 d . . .
O7 O 0.8985(2) -0.42729(19) 0.05551(14) 0.0149(4) Uani 1 1 d . . .
O8 O 0.5885(2) 0.3303(2) 0.09893(16) 0.0206(4) Uani 1 1 d D . .
H8OA H 0.533(3) 0.257(3) 0.124(2) 0.025 Uiso 1 1 d D . .
H8OB H 0.517(3) 0.359(3) 0.072(2) 0.025 Uiso 1 1 d D . .
O9 O 0.6672(2) -0.4046(2) -0.01847(15) 0.0215(4) Uani 1 1 d . . .
N1 N -0.2154(3) -0.5266(3) -0.64190(19) 0.0255(6) Uani 1 1 d D . .
H1N H -0.302(3) -0.617(3) -0.683(2) 0.031 Uiso 1 1 d D . .
N2 N 0.2068(3) -0.1069(3) -0.45894(17) 0.0182(5) Uani 1 1 d D . .
H2N H 0.280(3) -0.058(3) -0.492(2) 0.022 Uiso 1 1 d D . .
N3 N 0.6347(3) 0.2954(2) -0.14497(16) 0.0145(5) Uani 1 1 d . . .
C1 C -0.2195(4) -0.4573(3) -0.5498(2) 0.0266(7) Uani 1 1 d . . .
H1 H -0.3195 -0.5049 -0.5286 0.032 Uiso 1 1 calc R . .
C2 C -0.0819(3) -0.3187(3) -0.4857(2) 0.0250(7) Uani 1 1 d . . .
H2 H -0.0853 -0.2706 -0.4199 0.030 Uiso 1 1 calc R . .
C3 C 0.0640(3) -0.2487(3) -0.5181(2) 0.0163(5) Uani 1 1 d . . .
C4 C 0.0616(4) -0.3222(3) -0.6161(2) 0.0219(6) Uani 1 1 d . . .
H4 H 0.1575 -0.2753 -0.6412 0.026 Uiso 1 1 calc R . .
C5 C -0.0787(4) -0.4617(3) -0.6763(2) 0.0268(7) Uani 1 1 d . . .
H5 H -0.0793 -0.5128 -0.7425 0.032 Uiso 1 1 calc R . .
C6 C 0.2585(3) -0.0542(3) -0.3476(2) 0.0165(6) Uani 1 1 d . . .
C7 C 0.4026(3) 0.1104(3) -0.3011(2) 0.0152(5) Uani 1 1 d . . .
C8 C 0.4397(3) 0.2230(3) -0.3597(2) 0.0197(6) Uani 1 1 d . . .
H8 H 0.3726 0.1985 -0.4331 0.024 Uiso 1 1 calc R . .
C9 C 0.5770(4) 0.3723(3) -0.3088(2) 0.0224(6) Uani 1 1 d . . .
H9 H 0.6049 0.4521 -0.3468 0.027 Uiso 1 1 calc R . .
C10 C 0.6724(3) 0.4035(3) -0.2026(2) 0.0195(6) Uani 1 1 d . . .
H10 H 0.7683 0.5052 -0.1689 0.023 Uiso 1 1 calc R . .
C11 C 0.5019(3) 0.1517(3) -0.1936(2) 0.0146(5) Uani 1 1 d . . .
H11 H 0.4746 0.0749 -0.1531 0.018 Uiso 1 1 calc R . .
C12 C 0.8642(3) 0.1800(3) 0.08328(19) 0.0127(5) Uani 1 1 d . . .
C13 C 0.9367(3) 0.0772(3) 0.11765(19) 0.0128(5) Uani 1 1 d . . .
C14 C 0.8483(3) -0.0810(3) 0.06804(19) 0.0137(5) Uani 1 1 d . . .
H14 H 0.7388 -0.1251 0.0143 0.016 Uiso 1 1 calc R . .
C15 C 0.9184(3) -0.1765(3) 0.09624(19) 0.0127(5) Uani 1 1 d . . .
C16 C 1.0788(3) -0.1113(3) 0.17520(19) 0.0132(5) Uani 1 1 d . . .
H16 H 1.1292 -0.1749 0.1941 0.016 Uiso 1 1 calc R . .
C17 C 1.1647(3) 0.0481(3) 0.22623(19) 0.0129(5) Uani 1 1 d . . .
C18 C 1.0948(3) 0.1428(3) 0.1978(2) 0.0135(5) Uani 1 1 d . . .
H18 H 1.1544 0.2516 0.2328 0.016 Uiso 1 1 calc R . .
C19 C 0.8174(3) -0.3488(3) 0.03936(19) 0.0140(5) Uani 1 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O7 Cu1 N3 105.27(8) 1_565 .
O7 Cu1 O5 157.60(7) 1_565 .
N3 Cu1 O5 93.50(8) . .
O7 Cu1 O6 93.02(7) 1_565 .
N3 Cu1 O6 151.42(8) . .
O5 Cu1 O6 65.09(7) . .
O7 Cu1 O8 93.11(7) 1_565 .
N3 Cu1 O8 103.84(8) . .
O5 Cu1 O8 94.16(7) . .
O6 Cu1 O8 96.75(7) . .
O2 S2 O4 113.82(11) . .
O2 S2 O3 111.86(11) . .
O4 S2 O3 111.93(11) . .
O2 S2 C17 106.55(11) . .
O4 S2 C17 106.33(11) . .
O3 S2 C17 105.69(11) . .
C12 O5 Cu1 88.22(14) . .
C12 O6 Cu1 87.26(14) . .
C19 O7 Cu1 119.68(16) . 1_545
Cu1 O8 H8OA 128(2) . .
Cu1 O8 H8OB 115(2) . .
H8OA O8 H8OB 104(3) . .
C1 N1 C5 121.6(2) . .
C1 N1 H1N 121(2) . .
C5 N1 H1N 117(2) . .
C3 N2 C6 123.9(2) . .
C3 N2 H2N 117.3(19) . .
C6 N2 H2N 117(2) . .
C11 N3 C10 118.5(2) . .
C11 N3 Cu1 120.39(17) . .
C10 N3 Cu1 121.10(17) . .
N1 C1 C2 120.9(3) . .
N1 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
C1 C2 C3 119.2(3) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
N2 C3 C4 119.0(2) . .
N2 C3 C2 122.6(2) . .
C4 C3 C2 118.3(2) . .
C5 C4 C3 120.0(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N1 C5 C4 120.0(3) . .
N1 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
O1 C6 N2 122.5(2) . .
O1 C6 C7 122.2(2) . .
N2 C6 C7 115.3(2) . .
C8 C7 C11 118.9(2) . .
C8 C7 C6 123.1(2) . .
C11 C7 C6 117.9(2) . .
C7 C8 C9 118.5(2) . .
C7 C8 H8 120.8 . .
C9 C8 H8 120.8 . .
C10 C9 C8 119.3(2) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
N3 C10 C9 122.4(2) . .
N3 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
N3 C11 C7 122.4(2) . .
N3 C11 H11 118.8 . .
C7 C11 H11 118.8 . .
O6 C12 O5 119.0(2) . .
O6 C12 C13 120.4(2) . .
O5 C12 C13 120.5(2) . .
O6 C12 Cu1 60.22(12) . .
O5 C12 Cu1 59.08(12) . .
C13 C12 Cu1 171.26(17) . .
C14 C13 C18 120.6(2) . .
C14 C13 C12 120.0(2) . .
C18 C13 C12 119.4(2) . .
C13 C14 C15 120.4(2) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C14 C15 C16 119.5(2) . .
C14 C15 C19 118.5(2) . .
C16 C15 C19 122.0(2) . .
C15 C16 C17 119.4(2) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C18 C17 C16 120.9(2) . .
C18 C17 S2 118.01(19) . .
C16 C17 S2 121.05(19) . .
C17 C18 C13 119.2(2) . .
C17 C18 H18 120.4 . .
C13 C18 H18 120.4 . .
O9 C19 O7 124.6(2) . .
O9 C19 C15 119.4(2) . .
O7 C19 C15 116.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.9242(17) 1_565
Cu1 N3 1.998(2) .
Cu1 O5 2.0158(17) .
Cu1 O6 2.0409(17) .
Cu1 O8 2.2260(19) .
S2 O2 1.4520(18) .
S2 O4 1.4536(18) .
S2 O3 1.4604(18) .
S2 C17 1.778(2) .
O1 C6 1.209(3) .
O5 C12 1.269(3) .
O6 C12 1.264(3) .
O7 C19 1.288(3) .
O7 Cu1 1.9242(17) 1_545
O8 H8OA 0.832(17) .
O8 H8OB 0.843(17) .
O9 C19 1.229(3) .
N1 C1 1.335(4) .
N1 C5 1.341(4) .
N1 H1N 0.878(18) .
N2 C3 1.383(3) .
N2 C6 1.384(3) .
N2 H2N 0.872(17) .
N3 C11 1.336(3) .
N3 C10 1.343(3) .
C1 C2 1.366(4) .
C1 H1 0.9500 .
C2 C3 1.398(4) .
C2 H2 0.9500 .
C3 C4 1.392(4) .
C4 C5 1.366(4) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.493(3) .
C7 C8 1.386(4) .
C7 C11 1.387(3) .
C8 C9 1.387(4) .
C8 H8 0.9500 .
C9 C10 1.377(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.490(3) .
C13 C14 1.379(3) .
C13 C18 1.385(3) .
C14 C15 1.389(3) .
C14 H14 0.9500 .
C15 C16 1.392(3) .
C15 C19 1.508(3) .
C16 C17 1.392(3) .
C16 H16 0.9500 .
C17 C18 1.381(3) .
C18 H18 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8OA O3 0.832(17) 2.20(2) 2.930(3) 146(3) 1_455
O8 H8OB O9 0.843(17) 1.927(18) 2.765(3) 172(3) 2_655
N1 H1N O3 0.878(18) 1.92(2) 2.773(3) 162(3) 1_344
N2 H2N O2 0.872(17) 2.05(2) 2.885(3) 159(3) 1_454
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
O7 Cu1 O5 C12 9.1(3) 1_565 . . .
N3 Cu1 O5 C12 156.34(15) . . . .
O6 Cu1 O5 C12 -3.97(13) . . . .
O8 Cu1 O5 C12 -99.50(14) . . . .
O7 Cu1 O6 C12 -171.05(14) 1_565 . . .
N3 Cu1 O6 C12 -40.7(2) . . . .
O5 Cu1 O6 C12 3.99(13) . . . .
O8 Cu1 O6 C12 95.45(14) . . . .
O7 Cu1 N3 C11 -163.28(18) 1_565 . . .
O5 Cu1 N3 C11 29.1(2) . . . .
O6 Cu1 N3 C11 68.8(3) . . . .
O8 Cu1 N3 C11 -66.1(2) . . . .
C12 Cu1 N3 C11 44.1(2) . . . .
O7 Cu1 N3 C10 16.7(2) 1_565 . . .
O5 Cu1 N3 C10 -151.0(2) . . . .
O6 Cu1 N3 C10 -111.3(2) . . . .
O8 Cu1 N3 C10 113.9(2) . . . .
C12 Cu1 N3 C10 -136.00(19) . . . .
C5 N1 C1 C2 -1.6(5) . . . .
N1 C1 C2 C3 0.6(5) . . . .
C6 N2 C3 C4 -152.6(3) . . . .
C6 N2 C3 C2 30.1(4) . . . .
C1 C2 C3 N2 178.5(3) . . . .
C1 C2 C3 C4 1.2(4) . . . .
N2 C3 C4 C5 -179.5(3) . . . .
C2 C3 C4 C5 -2.1(4) . . . .
C1 N1 C5 C4 0.6(5) . . . .
C3 C4 C5 N1 1.2(5) . . . .
C3 N2 C6 O1 7.6(4) . . . .
C3 N2 C6 C7 -172.5(2) . . . .
O1 C6 C7 C8 -155.9(3) . . . .
N2 C6 C7 C8 24.3(4) . . . .
O1 C6 C7 C11 23.3(4) . . . .
N2 C6 C7 C11 -156.5(2) . . . .
C11 C7 C8 C9 1.1(4) . . . .
C6 C7 C8 C9 -179.7(2) . . . .
C7 C8 C9 C10 0.5(4) . . . .
C11 N3 C10 C9 1.5(4) . . . .
Cu1 N3 C10 C9 -178.5(2) . . . .
C8 C9 C10 N3 -1.8(4) . . . .
C10 N3 C11 C7 0.2(4) . . . .
Cu1 N3 C11 C7 -179.85(19) . . . .
C8 C7 C11 N3 -1.5(4) . . . .
C6 C7 C11 N3 179.3(2) . . . .
Cu1 O6 C12 O5 -6.6(2) . . . .
Cu1 O6 C12 C13 169.9(2) . . . .
Cu1 O5 C12 O6 6.7(2) . . . .
Cu1 O5 C12 C13 -169.8(2) . . . .
O7 Cu1 C12 O6 10.94(17) 1_565 . . .
N3 Cu1 C12 O6 158.17(13) . . . .
O5 Cu1 C12 O6 -173.3(2) . . . .
O8 Cu1 C12 O6 -89.05(14) . . . .
O7 Cu1 C12 O5 -175.77(13) 1_565 . . .
N3 Cu1 C12 O5 -28.55(17) . . . .
O6 Cu1 C12 O5 173.3(2) . . . .
O8 Cu1 C12 O5 84.23(14) . . . .
O7 Cu1 C12 C13 -85.9(12) 1_565 . . .
N3 Cu1 C12 C13 61.3(12) . . . .
O5 Cu1 C12 C13 89.8(12) . . . .
O6 Cu1 C12 C13 -96.9(12) . . . .
O8 Cu1 C12 C13 174.1(12) . . . .
O6 C12 C13 C14 178.5(2) . . . .
O5 C12 C13 C14 -5.0(4) . . . .
Cu1 C12 C13 C14 -89.7(12) . . . .
O6 C12 C13 C18 -2.9(4) . . . .
O5 C12 C13 C18 173.5(2) . . . .
Cu1 C12 C13 C18 88.9(12) . . . .
C18 C13 C14 C15 -1.4(4) . . . .
C12 C13 C14 C15 177.2(2) . . . .
C13 C14 C15 C16 0.1(4) . . . .
C13 C14 C15 C19 -179.7(2) . . . .
C14 C15 C16 C17 1.3(4) . . . .
C19 C15 C16 C17 -178.9(2) . . . .
C15 C16 C17 C18 -1.5(4) . . . .
C15 C16 C17 S2 179.53(18) . . . .
O2 S2 C17 C18 148.25(19) . . . .
O4 S2 C17 C18 26.5(2) . . . .
O3 S2 C17 C18 -92.6(2) . . . .
O2 S2 C17 C16 -32.8(2) . . . .
O4 S2 C17 C16 -154.5(2) . . . .
O3 S2 C17 C16 86.4(2) . . . .
C16 C17 C18 C13 0.3(4) . . . .
S2 C17 C18 C13 179.25(18) . . . .
C14 C13 C18 C17 1.2(4) . . . .
C12 C13 C18 C17 -177.4(2) . . . .
Cu1 O7 C19 O9 -11.9(3) 1_545 . . .
Cu1 O7 C19 C15 168.46(15) 1_545 . . .
C14 C15 C19 O9 -10.2(4) . . . .
C16 C15 C19 O9 170.0(2) . . . .
C14 C15 C19 O7 169.4(2) . . . .
C16 C15 C19 O7 -10.4(3) . . . .
