#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:41:29 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704806.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_7704806
loop_
_publ_author_name
'Arici, Mürsel'
'Alp Arici, Tuğba'
'Demiral, Hakan'
'Taş, Murat'
'Yeşilel, Okan Zafer'
_publ_section_title
;
 A porous Zn(ii)-coordination polymer based on a tetracarboxylic acid
 exhibiting selective CO₂ adsorption and iodine uptake.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10824
_journal_page_last               10831
_journal_paper_doi               10.1039/d0dt01875a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.25(C120 H96 N24 O32 Zn8), O'
_chemical_formula_sum            'C30 H24 N6 O9 Zn2'
_chemical_formula_weight         743.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-03-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-23 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.541(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.492(2)
_cell_length_b                   9.7980(8)
_cell_length_c                   15.5864(11)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.93
_cell_volume                     3652.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.478
_diffrn_reflns_theta_min         2.927
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5769
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²+20.8671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3366
_reflns_number_total             3752
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01875a2.cif
_cod_data_source_block           mursel72_0m_a
_cod_depositor_comments
'Adding full bibliography for 7704804--7704806.cif.'
_cod_database_code               7704806
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C12A
 1.376 with sigma of 0.02
 C12-C13
 1.809 with sigma of 0.02
 C11-C12
 1.4 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) = Uanis(C13A) = Uanis(C12) = Uanis(C12A) = Uanis(O5B) = Uanis(O5C)
4. Others
 Fixed Sof: C14(0.5) H14A(0.5) H14B(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 C14A(0.5) C15A(0.5) O5A(0.25) C12(0.6) H12A(0.6) H12B(0.6) C13(0.6) H13A(0.6)
 H13B(0.6) H13C(0.6) O5B(0.125) O5C(0.125) C12A(0.4) H12C(0.4) H12D(0.4)
 C13A(0.4) H13E(0.4) H13D(0.4) H13F(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C12(H12A,H12B), C12A(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C5(H5), C9(H9), C10(H10)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C13A(H13E,H13D,H13F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.79225(2) 0.63135(4) 0.53323(3) 0.01710(12) Uani 1 1 d . . . . .
O4 O 0.66829(11) 0.2341(3) 0.8361(2) 0.0408(7) Uani 1 1 d . . . . .
O3 O 0.73486(11) 0.3929(3) 0.88605(18) 0.0388(7) Uani 1 1 d . . . . .
O1 O 0.73412(11) 0.5749(3) 0.5712(2) 0.0380(7) Uani 1 1 d . . . . .
O2 O 0.66828(11) 0.7359(3) 0.5135(2) 0.0434(8) Uani 1 1 d . . . . .
N3 N 0.51234(11) 0.4739(4) 0.5412(2) 0.0312(7) Uani 1 1 d . . . . .
C2 C 0.65848(13) 0.5516(4) 0.5996(2) 0.0224(7) Uani 1 1 d . . . . .
N1 N 0.83956(14) 0.4651(3) 0.5547(2) 0.0343(7) Uani 1 1 d . . . . .
C7 C 0.68736(13) 0.4803(4) 0.6877(2) 0.0240(7) Uani 1 1 d . . . . .
H7 H 0.7262 0.4803 0.7215 0.029 Uiso 1 1 calc R . . . .
C3 C 0.60060(13) 0.5549(4) 0.5505(2) 0.0244(7) Uani 1 1 d . . . . .
H3 H 0.5811 0.6067 0.4935 0.029 Uiso 1 1 calc R . . . .
C8 C 0.69011(13) 0.3386(4) 0.8244(2) 0.0236(7) Uani 1 1 d . . . . .
C1 C 0.68974(14) 0.6278(4) 0.5584(2) 0.0265(8) Uani 1 1 d . . . . .
C6 C 0.65855(13) 0.4092(4) 0.7257(2) 0.0230(7) Uani 1 1 d . . . . .
C5 C 0.60078(13) 0.4066(4) 0.6743(2) 0.0251(7) Uani 1 1 d . . . . .
H5 H 0.5814 0.3558 0.6981 0.030 Uiso 1 1 calc R . . . .
C4 C 0.57181(13) 0.4800(4) 0.5872(2) 0.0242(7) Uani 1 1 d . . . . .
N2 N 0.8902(2) 0.2807(5) 0.6097(3) 0.0723(15) Uani 1 1 d . . . . .
C9 C 0.8598(3) 0.4309(6) 0.4931(5) 0.077(2) Uani 1 1 d . . . . .
H9 H 0.8533 0.4788 0.4369 0.092 Uiso 1 1 calc R . . . .
C10 C 0.8905(3) 0.3175(7) 0.5270(5) 0.090(2) Uani 1 1 d . . . . .
H10 H 0.9088 0.2723 0.4986 0.109 Uiso 1 1 calc R . . . .
C11 C 0.8576(3) 0.3717(5) 0.6228(4) 0.0631(16) Uani 1 1 d D . . . .
C14 C 0.9038(4) 0.1390(9) 0.6618(8) 0.047(2) Uani 0.5 1 d . . P A 1
H14A H 0.8943 0.1381 0.7140 0.057 Uiso 0.5 1 calc R . P A 1
H14B H 0.8829 0.0675 0.6149 0.057 Uiso 0.5 1 calc R . P A 1
C15 C 0.9653(4) 0.1180(10) 0.7034(8) 0.051(2) Uani 0.5 1 d . . P A 1
H15A H 0.9699 0.1729 0.6560 0.061 Uiso 0.5 1 calc R . P A 1
H15B H 0.9639 0.0252 0.6805 0.061 Uiso 0.5 1 calc R . P A 1
C14A C 0.9366(5) 0.1883(12) 0.6783(10) 0.066(3) Uani 0.5 1 d . . P A 2
C15A C 0.9985(7) 0.2277(9) 0.7244(7) 0.052(3) Uani 0.5 1 d . . P A 2
O5A O 0.5486(7) 0.771(4) 0.3283(16) 0.142(11) Uani 0.25 1 d . . P B 1
C12 C 0.8381(7) 0.3577(15) 0.6963(13) 0.121(4) Uani 0.6 1 d D . P C 1
H12A H 0.8296 0.4474 0.7116 0.145 Uiso 0.6 1 calc R . P C 1
H12B H 0.8680 0.3189 0.7566 0.145 Uiso 0.6 1 calc R . P C 1
C13 C 0.7811(6) 0.2580(13) 0.6545(13) 0.121(4) Uani 0.6 1 d D . P C 1
H13A H 0.7509 0.2983 0.5966 0.181 Uiso 0.6 1 calc GR . P C 1
H13B H 0.7706 0.2495 0.7046 0.181 Uiso 0.6 1 calc GR . P C 1
H13C H 0.7893 0.1693 0.6386 0.181 Uiso 0.6 1 calc GR . P C 1
O5B O 0.480(2) 0.863(4) -0.001(4) 0.121(4) Uani 0.125 1 d . . P D 2
O5C O 0.561(2) 0.939(4) 0.182(4) 0.121(4) Uani 0.125 1 d . . P E 3
C12A C 0.8735(9) 0.408(2) 0.7274(13) 0.121(4) Uani 0.4 1 d D . P C 2
H12C H 0.8692 0.5037 0.7385 0.145 Uiso 0.4 1 calc R . P C 2
H12D H 0.9089 0.3711 0.7777 0.145 Uiso 0.4 1 calc R . P C 2
C13A C 0.8219(10) 0.317(2) 0.700(2) 0.121(4) Uani 0.4 1 d D . P C 2
H13E H 0.7888 0.3633 0.6518 0.181 Uiso 0.4 1 calc GR . P C 2
H13D H 0.8189 0.3005 0.7581 0.181 Uiso 0.4 1 calc GR . P C 2
H13F H 0.8258 0.2324 0.6738 0.181 Uiso 0.4 1 calc GR . P C 2
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'
Zn Zn 0.2839 1.4301 '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
O4 Zn1 Zn1 84.56(8) 4_656 7_666 ?
O4 Zn1 O3 155.19(12) 4_656 6_565 ?
O4 Zn1 O2 85.83(14) 4_656 7_666 ?
O3 Zn1 Zn1 71.09(8) 6_565 7_666 ?
O1 Zn1 Zn1 74.52(8) . 7_666 ?
O1 Zn1 O4 87.18(13) . 4_656 ?
O1 Zn1 O3 90.73(12) . 6_565 ?
O1 Zn1 O2 155.13(12) . 7_666 ?
O2 Zn1 Zn1 81.07(8) 7_666 7_666 ?
O2 Zn1 O3 85.77(13) 7_666 6_565 ?
N1 Zn1 Zn1 170.83(10) . 7_666 ?
N1 Zn1 O4 104.61(13) . 4_656 ?
N1 Zn1 O3 99.77(12) . 6_565 ?
N1 Zn1 O1 105.56(13) . . ?
N1 Zn1 O2 99.30(13) . 7_666 ?
C8 O4 Zn1 119.7(2) . 4_646 ?
C8 O3 Zn1 137.1(2) . 6_566 ?
C1 O1 Zn1 133.3(3) . . ?
C1 O2 Zn1 123.6(2) . 7_666 ?
N3 N3 C4 114.5(4) 5_666 . ?
C7 C2 C1 120.3(3) . . ?
C3 C2 C7 119.9(3) . . ?
C3 C2 C1 119.8(3) . . ?
C9 N1 Zn1 122.4(3) . . ?
C11 N1 Zn1 131.5(3) . . ?
C11 N1 C9 106.1(4) . . ?
C6 C7 C2 120.4(3) . . ?
C2 C3 C4 119.5(3) . . ?
O4 C8 O3 126.9(3) . . ?
O4 C8 C6 116.7(3) . . ?
O3 C8 C6 116.3(3) . . ?
O1 C1 C2 116.5(3) . . ?
O2 C1 O1 126.7(3) . . ?
O2 C1 C2 116.8(3) . . ?
C7 C6 C8 120.1(3) . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 C8 120.0(3) . . ?
C6 C5 C4 119.8(3) . . ?
C3 C4 N3 123.9(3) . . ?
C5 C4 N3 115.7(3) . . ?
C5 C4 C3 120.4(3) . . ?
C10 N2 C11 106.7(4) . . ?
C10 N2 C14 128.7(6) . . ?
C10 N2 C14A 116.1(7) . . ?
C11 N2 C14 121.1(6) . . ?
C11 N2 C14A 133.4(7) . . ?
C10 C9 N1 108.8(5) . . ?
C9 C10 N2 107.5(5) . . ?
N1 C11 N2 110.9(5) . . ?
N1 C11 C12 123.7(7) . . ?
N1 C11 C12A 120.4(9) . . ?
N2 C11 C12 124.9(7) . . ?
N2 C11 C12A 117.4(9) . . ?
C15 C14 N2 106.1(8) . . ?
C14 C15 C15 154.4(12) . 2_756 ?
N2 C14A C15A 129.9(9) . 2_756 ?
N2 C14A C15A 122.7(10) . . ?
C15A C14A C15A 26.3(8) . 2_756 ?
C14A C15A C14A 141.6(9) . 2_756 ?
C15A C15A C14A 63(2) 2_756 2_756 ?
C15A C15A C14A 91(3) 2_756 . ?
C11 C12 C13 112.1(12) . . ?
C11 C12A C13A 80.2(14) . . ?
C12A C13A C11 49.0(8) . . ?
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
Zn1 Zn1 3.0826(7) 7_666 ?
Zn1 O4 2.040(3) 4_656 ?
Zn1 O3 2.059(2) 6_565 ?
Zn1 O1 2.036(2) . ?
Zn1 O2 2.044(3) 7_666 ?
Zn1 N1 2.007(3) . ?
O4 Zn1 2.040(3) 4_646 ?
O4 C8 1.245(5) . ?
O3 Zn1 2.059(2) 6_566 ?
O3 C8 1.246(4) . ?
O1 C1 1.248(4) . ?
O2 Zn1 2.044(3) 7_666 ?
O2 C1 1.246(5) . ?
N3 N3 1.229(6) 5_666 ?
N3 C4 1.426(4) . ?
C2 C7 1.389(5) . ?
C2 C3 1.385(4) . ?
C2 C1 1.501(4) . ?
N1 C9 1.368(6) . ?
N1 C11 1.301(6) . ?
C7 C6 1.387(5) . ?
C3 C4 1.392(5) . ?
C8 C6 1.510(4) . ?
C6 C5 1.382(4) . ?
C5 C4 1.389(5) . ?
N2 C10 1.342(8) . ?
N2 C11 1.348(6) . ?
N2 C14 1.558(10) . ?
N2 C14A 1.499(11) . ?
C9 C10 1.337(8) . ?
C11 C12 1.491(13) . ?
C11 C12A 1.508(17) . ?
C14 C15 1.498(13) . ?
C15 C15 1.736(19) 2_756 ?
C14A C15A 1.53(2) . ?
C14A C15A 1.720(18) 2_756 ?
C15A C14A 1.720(18) 2_756 ?
C15A C15A 0.761(19) 2_756 ?
C12 C13 1.682(15) . ?
C12A C13A 1.55(2) . ?
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
Zn1 O4 C8 O3 -1.4(5) 4_646 . . . ?
Zn1 O4 C8 C6 179.9(2) 4_646 . . . ?
Zn1 O3 C8 O4 -7.6(7) 6_566 . . . ?
Zn1 O3 C8 C6 171.1(3) 6_566 . . . ?
Zn1 O1 C1 O2 1.7(6) . . . . ?
Zn1 O1 C1 C2 -179.6(2) . . . . ?
Zn1 O2 C1 O1 -9.5(6) 7_666 . . . ?
Zn1 O2 C1 C2 171.8(2) 7_666 . . . ?
Zn1 N1 C9 C10 178.8(5) . . . . ?
Zn1 N1 C11 N2 -177.7(4) . . . . ?
Zn1 N1 C11 C12 10.2(12) . . . . ?
Zn1 N1 C11 C12A -35.0(13) . . . . ?
O4 C8 C6 C7 -149.8(4) . . . . ?
O4 C8 C6 C5 32.2(5) . . . . ?
O3 C8 C6 C7 31.4(5) . . . . ?
O3 C8 C6 C5 -146.6(4) . . . . ?
N3 N3 C4 C3 8.9(7) 5_666 . . . ?
N3 N3 C4 C5 -171.9(5) 5_666 . . . ?
C2 C7 C6 C8 -176.5(3) . . . . ?
C2 C7 C6 C5 1.5(6) . . . . ?
C2 C3 C4 N3 -178.5(4) . . . . ?
C2 C3 C4 C5 2.4(6) . . . . ?
N1 C9 C10 N2 -0.5(9) . . . . ?
N1 C11 C12 C13 88.3(11) . . . . ?
N1 C11 C12A C13A 113.4(12) . . . . ?
C7 C2 C3 C4 -3.7(6) . . . . ?
C7 C2 C1 O1 35.5(5) . . . . ?
C7 C2 C1 O2 -145.7(4) . . . . ?
C7 C6 C5 C4 -2.8(6) . . . . ?
C3 C2 C7 C6 1.8(6) . . . . ?
C3 C2 C1 O1 -145.9(4) . . . . ?
C3 C2 C1 O2 32.8(5) . . . . ?
C8 C6 C5 C4 175.2(3) . . . . ?
C1 C2 C7 C6 -179.7(3) . . . . ?
C1 C2 C3 C4 177.7(3) . . . . ?
C6 C5 C4 N3 -178.3(3) . . . . ?
C6 C5 C4 C3 0.9(6) . . . . ?
N2 C11 C12 C13 -82.8(13) . . . . ?
N2 C11 C12A C13A -106.3(12) . . . . ?
N2 C14 C15 C15 99.5(15) . . . 2_756 ?
N2 C14A C15A C14A 159.3(14) . . . 2_756 ?
N2 C14A C15A C15A 114.9(11) . . . 2_756 ?
C9 N1 C11 N2 1.9(7) . . . . ?
C9 N1 C11 C12 -170.2(10) . . . . ?
C9 N1 C11 C12A 144.6(11) . . . . ?
C10 N2 C11 N1 -2.3(8) . . . . ?
C10 N2 C11 C12 169.7(11) . . . . ?
C10 N2 C11 C12A -146.2(10) . . . . ?
C10 N2 C14 C15 69.5(11) . . . . ?
C10 N2 C14A C15A 90.8(14) . . . 2_756 ?
C10 N2 C14A C15A 59.2(13) . . . . ?
C11 N1 C9 C10 -0.8(8) . . . . ?
C11 N2 C10 C9 1.7(9) . . . . ?
C11 N2 C14 C15 -134.3(8) . . . . ?
C11 N2 C14A C15A -63.8(17) . . . 2_756 ?
C11 N2 C14A C15A -95.4(14) . . . . ?
C14 N2 C10 C9 160.5(8) . . . . ?
C14 N2 C11 N1 -163.1(6) . . . . ?
C14 N2 C11 C12 8.9(13) . . . . ?
C14A N2 C10 C9 -159.4(8) . . . . ?
C14A N2 C11 N1 154.0(9) . . . . ?
C14A N2 C11 C12A 10.1(15) . . . . ?
C15A C14A C15A C14A 44.4(12) 2_756 . . 2_756 ?
