#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:54:42 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300556 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/44/1574438.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_1574438
loop_
_publ_author_name
'Metherall, Jessica P.'
'Corner, Philip A.'
'McCabe, James F.'
'Probert, Michael R.'
'Hall, Michael J.'
_publ_section_title
;
 High-throughput encapsulated nanodroplet screening for accelerated
 co-crystal discovery
;
_journal_issue                   22
_journal_name_full               'Chemical Science'
_journal_page_first              9843
_journal_page_last               9853
_journal_paper_doi               10.1039/D4SC07556K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C7 H6 O4, C6 H6 N2 O'
_chemical_formula_sum            'C13 H12 N2 O5'
_chemical_formula_weight         276.25
_chemical_name_systematic        'nicotinamide_2,4-dihydroxybenzoic acid'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2kmbk3
_audit_creation_date             2025-03-31
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                96.039(3)
_cell_angle_beta                 91.946(3)
_cell_angle_gamma                94.003(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7882(2)
_cell_length_b                   8.0510(3)
_cell_length_c                   13.3821(5)
_cell_measurement_reflns_used    2854
_cell_measurement_temperature    150
_cell_measurement_theta_max      75.9920
_cell_measurement_theta_min      3.2930
_cell_volume                     618.11(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -15.00   0.50    1.28    --  -45.36  92.00  91.00   72
  2  ω     44.00  71.00   0.50    1.28    --   46.24 -92.00 -20.00   54
  3  ω   -151.00-126.00   0.50    5.10    --  -85.06 -92.00 -20.00   50
  4  ω    -66.00 -41.00   0.50    5.10    --  -85.06  92.00  91.00   50
  5  ω     35.00  61.00   0.50    5.10    --  100.32 -92.00 -20.00   52
  6  ω     62.00  89.00   0.50    5.10    --  100.32 -92.00 -20.00   54
  7  ω    124.00 149.00   0.50    5.10    --  109.83  92.00  91.00   50
  8  ω    -19.00  21.00   0.50    1.28    --  -45.36  38.00 -60.00   80
  9  ω    -19.00  32.00   0.50    1.28    --  -45.36  38.00 150.00  102
 10  ω      7.00  33.00   0.50    1.28    --  -45.36  38.00-120.00   52
 11  ω   -115.00 -34.00   0.50    1.28    --  -45.36 -38.00 -30.00  162
 12  ω    -44.00 -13.00   0.50    5.10    --  -85.06  61.00  90.00   62
 13  ω    -42.00 -12.00   0.50    5.10    --  -85.06  61.00-150.00   60
 14  ω   -153.00-104.00   0.50    5.10    --  -85.06 -77.00  90.00   98
 15  ω   -143.00-105.00   0.50    5.10    --  -85.06 -77.00-150.00   76
 16  ω   -164.00 -72.00   0.50    5.10    --  -85.06 -30.00 120.00  184
 17  ω   -143.00-110.00   0.50    5.10    --  -85.06 -77.00-120.00   66
 18  ω     43.00  92.00   0.50    5.10    --  100.32 -95.00-180.00   98
 19  ω     89.00 136.00   0.50    5.10    --  100.32  15.00  90.00   94
 20  ω    131.00 162.00   0.50    5.10    --  100.32  61.00-120.00   62
 21  ω     33.00  73.00   0.50    5.10    --  100.32 -77.00  30.00   80
 22  ω     61.00  87.00   0.50    5.10    --  100.32 -95.00 -60.00   52
 23  ω     31.00  60.00   0.50    5.10    --  100.32 -95.00 -60.00   58
 24  ω     57.00  98.00   0.50    5.10    --  100.32-125.00-180.00   82
 25  ω     33.00  72.00   0.50    5.10    --  100.32 -77.00-120.00   78
 26  ω    138.00 172.00   0.50    5.10    --  100.32  61.00 -90.00   68
 27  ω    125.00 178.00   0.50    5.10    --  109.83  77.00 120.00  106
 28  ω     76.00 101.00   0.50    5.10    --  109.83-125.00-150.00   50
 29  ω     38.00  74.00   0.50    5.10    --  109.83-125.00-120.00   72
 30  ω     47.00  73.00   0.50    5.10    --  109.83-125.00-150.00   52
 31  ω     40.00  90.00   0.50    5.10    --  109.83 -95.00  30.00  100
 32  ω    112.00 178.00   0.50    5.10    --  109.83 125.00  30.00  132
 33  ω    109.00 142.00   0.50    5.10    --  109.83  61.00   0.00   66
 34  ω     42.00  90.00   0.50    5.10    --  109.83 -95.00  90.00   96
 35  ω     41.00  92.00   0.50    5.10    --  109.83 -95.00-120.00  102
 36  ω     67.00  92.00   0.50    5.10    --  109.83 -95.00 -30.00   50
 37  ω     67.00  92.00   0.50    5.10    --  109.83 -95.00  60.00   50
 38  ω     43.00  68.00   0.50    5.10    --  109.83 -92.00 -20.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0880159000
_diffrn_orient_matrix_UB_12      -0.0941618000
_diffrn_orient_matrix_UB_13      0.0865195000
_diffrn_orient_matrix_UB_21      -0.2078249000
_diffrn_orient_matrix_UB_22      0.0518564000
_diffrn_orient_matrix_UB_23      0.0619360000
_diffrn_orient_matrix_UB_31      -0.1427287000
_diffrn_orient_matrix_UB_32      -0.1602252000
_diffrn_orient_matrix_UB_33      -0.0458548000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5731
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.777
_diffrn_reflns_theta_min         3.324
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       plate
_exptl_crystal_F_000             288
_exptl_crystal_preparation
;
Crystallised from a saturated solution of nicotinamide
and 2,4-dihydroxybenzoic acid (2:1) in MeNO2.
;
_exptl_crystal_recrystallization_method
;
High-throughput screening via the ENaCt co-
crystallisation protocol using SPT Labtech mosquito.
;
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2403
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0351
_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)+(0.0554P)²+0.1037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2078
_reflns_number_total             2403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07556k2.cif
_cod_data_source_block           nicotinamide_2,4-dihydroxybenzoicacid
_cod_depositor_comments
'Adding full bibliography for 1574434--1574463.cif.'
_cod_database_code               1574438
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C14 H12 N2 O5'
_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.
;
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.850
_diffrn_oxdiff_digest_hkl
;
0145518fce23390eecb063b9b424c001694cd8
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C3A(H3Aa), C3B(H3B), C4B(H4B), C5A(H5A), C5B(H5B), C6A(H6A), C6B(H6B)
;
_olex2_exptl_crystal_mounting_method
'Crystal mounted using inert oil from the encapsulation crystallisation technique onto a MiTeGen Kapton micromount.'
_olex2_submission_original_sample_id 'nicotinamide_2,4-dihydroxybenzoic acid'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.398
_oxdiff_exptl_absorpt_empirical_full_min 0.695
loop_
_space_group_symop_operation_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_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
O1A O 1.00491(16) 0.67242(13) 0.71739(8) 0.0340(3) Uani 1 1 d . . . . .
H1A H 0.947(3) 0.593(2) 0.6648(14) 0.041 Uiso 1 1 d . U . . .
O1B O 0.31914(17) 0.16505(12) 0.50089(7) 0.0328(2) Uani 1 1 d . . . . .
O3A O 0.39038(16) 0.37599(12) 0.65845(7) 0.0335(2) Uani 1 1 d . . . . .
H3A H 0.383(3) 0.310(2) 0.5972(15) 0.040 Uiso 1 1 d . U . . .
O2A O 0.74984(18) 0.87694(14) 1.03353(8) 0.0388(3) Uani 1 1 d . . . . .
H2A H 0.630(3) 0.866(2) 1.0748(15) 0.047 Uiso 1 1 d . U . . .
O4A O 0.73566(16) 0.46053(12) 0.60424(7) 0.0330(2) Uani 1 1 d . . . . .
N1B N 0.6480(2) 0.23255(15) 0.42442(9) 0.0316(3) Uani 1 1 d . . . . .
H1BA H 0.693(3) 0.308(2) 0.4779(14) 0.038 Uiso 1 1 d . U . . .
H1BB H 0.732(3) 0.225(2) 0.3701(14) 0.038 Uiso 1 1 d . U . . .
N2B N 0.41983(19) -0.10850(14) 0.17312(8) 0.0295(3) Uani 1 1 d . . . . .
C1A C 0.6285(2) 0.56991(16) 0.76600(10) 0.0258(3) Uani 1 1 d . . . . .
C1B C 0.4439(2) 0.14768(16) 0.42702(10) 0.0265(3) Uani 1 1 d . . . . .
C2A C 0.8383(2) 0.67023(16) 0.78645(10) 0.0266(3) Uani 1 1 d . . . . .
C2B C 0.3626(2) 0.02743(15) 0.33834(10) 0.0258(3) Uani 1 1 d . . . . .
C3A C 0.8775(2) 0.77090(17) 0.87677(10) 0.0290(3) Uani 1 1 d . . . . .
H3AA H 1.020002 0.836672 0.890278 0.035 Uiso 1 1 calc R U . . .
C3B C 0.1457(2) -0.05865(17) 0.33916(10) 0.0293(3) Uani 1 1 d . . . . .
H3B H 0.052734 -0.043312 0.396095 0.035 Uiso 1 1 calc R U . . .
C4A C 0.7068(2) 0.77518(17) 0.94766(10) 0.0285(3) Uani 1 1 d . . . . .
C4B C 0.0677(2) -0.16649(18) 0.25610(11) 0.0324(3) Uani 1 1 d . . . . .
H4B H -0.080533 -0.225486 0.254572 0.039 Uiso 1 1 calc R U . . .
C5A C 0.4980(2) 0.67578(17) 0.92855(10) 0.0311(3) Uani 1 1 d . . . . .
H5A H 0.382210 0.678122 0.977207 0.037 Uiso 1 1 calc R U . . .
C5B C 0.2090(2) -0.18746(17) 0.17489(10) 0.0315(3) Uani 1 1 d . . . . .
H5B H 0.153654 -0.261394 0.117761 0.038 Uiso 1 1 calc R U . . .
C6A C 0.4618(2) 0.57545(17) 0.83958(10) 0.0293(3) Uani 1 1 d . . . . .
H6A H 0.320405 0.507929 0.827395 0.035 Uiso 1 1 calc R U . . .
C6B C 0.4926(2) -0.00247(16) 0.25339(10) 0.0278(3) Uani 1 1 d . . . . .
H6B H 0.640968 0.055665 0.252486 0.033 Uiso 1 1 calc R U . . .
C7A C 0.5901(2) 0.46511(16) 0.67018(10) 0.0275(3) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2024-40s32 2024
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
C2A O1A H1A 104.3(11) . . ?
C7A O3A H3A 109.7(11) . . ?
C4A O2A H2A 109.8(12) . . ?
H1BA N1B H1BB 120.2(16) . . ?
C1B N1B H1BA 117.5(11) . . ?
C1B N1B H1BB 121.9(11) . . ?
C6B N2B C5B 117.51(11) . . ?
C2A C1A C7A 119.96(12) . . ?
C6A C1A C2A 118.08(12) . . ?
C6A C1A C7A 121.96(12) . . ?
O1B C1B N1B 122.19(12) . . ?
O1B C1B C2B 119.26(11) . . ?
N1B C1B C2B 118.54(11) . . ?
O1A C2A C1A 120.83(12) . . ?
O1A C2A C3A 118.40(11) . . ?
C3A C2A C1A 120.76(12) . . ?
C3B C2B C1B 118.96(11) . . ?
C3B C2B C6B 117.85(12) . . ?
C6B C2B C1B 123.19(11) . . ?
C2A C3A H3AA 120.2 . . ?
C2A C3A C4A 119.65(12) . . ?
C4A C3A H3AA 120.2 . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B C2B 119.00(12) . . ?
C4B C3B H3B 120.5 . . ?
O2A C4A C3A 117.78(12) . . ?
O2A C4A C5A 122.01(12) . . ?
C3A C4A C5A 120.21(12) . . ?
C3B C4B H4B 120.5 . . ?
C3B C4B C5B 118.97(12) . . ?
C5B C4B H4B 120.5 . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A C4A 119.73(12) . . ?
C6A C5A H5A 120.1 . . ?
N2B C5B C4B 123.10(13) . . ?
N2B C5B H5B 118.5 . . ?
C4B C5B H5B 118.5 . . ?
C1A C6A H6A 119.2 . . ?
C5A C6A C1A 121.55(12) . . ?
C5A C6A H6A 119.2 . . ?
N2B C6B C2B 123.55(12) . . ?
N2B C6B H6B 118.2 . . ?
C2B C6B H6B 118.2 . . ?
O3A C7A C1A 115.40(11) . . ?
O4A C7A O3A 122.19(12) . . ?
O4A C7A C1A 122.41(11) . . ?
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
O1A H1A 0.935(19) . ?
O1A C2A 1.3586(15) . ?
O1B C1B 1.2457(15) . ?
O3A H3A 0.93(2) . ?
O3A C7A 1.3128(16) . ?
O2A H2A 0.91(2) . ?
O2A C4A 1.3446(16) . ?
O4A C7A 1.2402(16) . ?
N1B H1BA 0.905(19) . ?
N1B H1BB 0.888(19) . ?
N1B C1B 1.3261(17) . ?
N2B C5B 1.3379(18) . ?
N2B C6B 1.3365(17) . ?
C1A C2A 1.4129(18) . ?
C1A C6A 1.4012(18) . ?
C1A C7A 1.4603(18) . ?
C1B C2B 1.4913(18) . ?
C2A C3A 1.3852(18) . ?
C2B C3B 1.3923(18) . ?
C2B C6B 1.3936(18) . ?
C3A H3AA 0.9500 . ?
C3A C4A 1.3924(18) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3788(19) . ?
C4A C5A 1.4023(19) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3855(19) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3678(19) . ?
C5B H5B 0.9500 . ?
C6A H6A 0.9500 . ?
C6B H6B 0.9500 . ?
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
O1A C2A C3A C4A 177.98(12) . . . . ?
O1B C1B C2B C3B 1.98(19) . . . . ?
O1B C1B C2B C6B -178.69(12) . . . . ?
O2A C4A C5A C6A 179.41(13) . . . . ?
N1B C1B C2B C3B -178.15(12) . . . . ?
N1B C1B C2B C6B 1.2(2) . . . . ?
C1A C2A C3A C4A -0.9(2) . . . . ?
C1B C2B C3B C4B 178.28(12) . . . . ?
C1B C2B C6B N2B -179.16(12) . . . . ?
C2A C1A C6A C5A 0.7(2) . . . . ?
C2A C1A C7A O3A 179.70(11) . . . . ?
C2A C1A C7A O4A -0.4(2) . . . . ?
C2A C3A C4A O2A -178.75(12) . . . . ?
C2A C3A C4A C5A 1.2(2) . . . . ?
C2B C3B C4B C5B 0.8(2) . . . . ?
C3A C4A C5A C6A -0.5(2) . . . . ?
C3B C2B C6B N2B 0.2(2) . . . . ?
C3B C4B C5B N2B 0.4(2) . . . . ?
C4A C5A C6A C1A -0.4(2) . . . . ?
C5B N2B C6B C2B 1.0(2) . . . . ?
C6A C1A C2A O1A -178.86(12) . . . . ?
C6A C1A C2A C3A 0.0(2) . . . . ?
C6A C1A C7A O3A -0.59(19) . . . . ?
C6A C1A C7A O4A 179.34(13) . . . . ?
C6B N2B C5B C4B -1.3(2) . . . . ?
C6B C2B C3B C4B -1.09(19) . . . . ?
C7A C1A C2A O1A 0.86(19) . . . . ?
C7A C1A C2A C3A 179.75(12) . . . . ?
C7A C1A C6A C5A -179.06(13) . . . . ?
