#------------------------------------------------------------------------------
#$Date: 2022-06-28 01:32:23 +0300 (Tue, 28 Jun 2022) $
#$Revision: 276297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/51/7245101.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_7245101
loop_
_publ_author_name
'Wzgarda-Raj, Kinga'
'Rybarczyk-Pirek, Agnieszka'
'Wojtulewski, Sławomir'
'Palusiak, Marcin'
_publ_section_title
;
   Novel melamine -- salicylic salt solvates and co-crystals; an
 analysis of the energetic parameters of the intermolecular hydrogen bonds
 stabilizing the crystal structure 
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00684G
_journal_year                    2022
_chemical_formula_moiety         '3(C7 H5 O3), 3(C3 H7 N6), C3 H6 N6, 8(H2 O)'
_chemical_formula_sum            'C33 H58 N24 O17'
_chemical_formula_weight         1063.03
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-23 deposited with the CCDC.	2022-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                95.540(2)
_cell_angle_beta                 98.304(2)
_cell_angle_gamma                115.065(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6489(3)
_cell_length_b                   12.0796(3)
_cell_length_c                   21.1891(5)
_cell_measurement_reflns_used    15740
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.2450
_cell_measurement_theta_min      4.0990
_cell_volume                     2404.96(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4052
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36414
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.496
_diffrn_reflns_theta_min         4.104
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         8852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0539
_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)+(0.0907P)²+0.5426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7420
_reflns_number_total             8852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00684g1.cif
_cod_data_source_block           structure_I
_cod_original_cell_volume        2404.96(12)
_cod_database_code               7245101
_shelx_shelxl_version_number     2018/3
_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.
;
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
O17A O 0.72092(12) 0.92491(11) 0.27610(6) 0.0163(2) Uani 1 1 d . . . . .
O21G O 0.31531(13) 0.16394(11) 0.31391(5) 0.0175(3) Uani 1 1 d G . . . .
H21A H 0.252309 0.153538 0.281384 0.026 Uiso 1 1 d G U . . .
H21B H 0.381558 0.152118 0.301289 0.026 Uiso 1 1 d G U . . .
O17B O 0.23811(13) 0.40958(11) 0.71599(6) 0.0181(3) Uani 1 1 d . . . . .
O21B O 0.07710(13) 0.16532(11) 0.70902(6) 0.0183(3) Uani 1 1 d G . . . .
H21C H 0.125869 0.243720 0.717459 0.027 Uiso 1 1 d G U . . .
H21D H 0.132290 0.130886 0.710897 0.027 Uiso 1 1 d G U . . .
O12B O 0.66865(13) 0.61950(11) 0.79024(6) 0.0183(3) Uani 1 1 d . . . . .
O21E O 0.29977(13) 0.87464(12) 0.29927(6) 0.0183(3) Uani 1 1 d G . . . .
H21E H 0.248189 0.883246 0.267323 0.027 Uiso 1 1 d G U . . .
H21F H 0.355510 0.848943 0.285270 0.027 Uiso 1 1 d G U . . .
O27C O 0.55546(13) 0.14468(12) 0.28920(6) 0.0199(3) Uani 1 1 d . . . . .
O12C O 0.77433(13) 0.36392(12) 0.16584(6) 0.0191(3) Uani 1 1 d . . . . .
O17C O 0.76209(13) 0.27259(12) 0.26910(6) 0.0183(3) Uani 1 1 d . . . . .
O27A O 0.50203(13) 0.78906(12) 0.27917(6) 0.0195(3) Uani 1 1 d . . . . .
O21H O 0.11288(9) 0.13702(11) 0.20319(4) 0.0202(3) Uani 1 1 d G . . . .
H21G H 0.102762 0.065201 0.188298 0.030 Uiso 1 1 d G U . . .
H21H H 0.175142 0.191101 0.187158 0.030 Uiso 1 1 d G U . . .
O21F O 0.99079(9) 0.21766(11) 0.29522(4) 0.0168(2) Uani 1 1 d G . . . .
H21I H 1.023131 0.197357 0.263999 0.025 Uiso 1 1 d G U . . .
H21J H 0.923441 0.234278 0.280449 0.025 Uiso 1 1 d G U . . .
O21A O 0.90902(12) 0.10763(12) 0.79978(4) 0.0207(3) Uani 1 1 d G . . . .
H21K H 0.963549 0.131482 0.773129 0.031 Uiso 1 1 d G U . . .
O27B O 0.44833(13) 0.54608(12) 0.70293(6) 0.0204(3) Uani 1 1 d . . . . .
O12A O 0.77481(13) 1.01053(12) 0.17055(6) 0.0200(3) Uani 1 1 d . . . . .
O21D O -0.00788(11) 0.52811(12) 0.29876(6) 0.0217(3) Uani 1 1 d G . . . .
H21M H -0.073610 0.544151 0.280958 0.033 Uiso 1 1 d G U . . .
H21N H 0.055950 0.546149 0.276279 0.033 Uiso 1 1 d G U . . .
O21C O 0.25548(11) 0.56385(12) 0.26793(6) 0.0253(3) Uani 1 1 d G . . . .
H21O H 0.321153 0.629688 0.261094 0.038 Uiso 1 1 d G U . . .
H21P H 0.255260 0.501038 0.245819 0.038 Uiso 1 1 d G U . . .
N5B N 0.90619(14) 1.07312(12) 0.51037(6) 0.0101(3) Uani 1 1 d . . . . .
N1B N 0.76441(14) 0.94834(12) 0.41055(6) 0.0108(3) Uani 1 1 d . . . . .
N5C N 0.14297(14) 0.65376(12) 0.49075(6) 0.0105(3) Uani 1 1 d . . . . .
N5A N 0.18747(14) 0.37046(12) 0.47819(6) 0.0111(3) Uani 1 1 d . . . . .
N3B N 0.70531(14) 0.87680(12) 0.50636(6) 0.0109(3) Uani 1 1 d . . . . .
N3C N 0.34438(14) 0.84673(12) 0.48909(6) 0.0108(3) Uani 1 1 d . . . . .
N1C N 0.29913(14) 0.77931(12) 0.58761(6) 0.0111(3) Uani 1 1 d . . . . .
N3D N -0.00487(14) 0.34838(13) 1.01226(7) 0.0127(3) Uani 1 1 d . . . . .
N3A N 0.38581(14) 0.56274(12) 0.47376(6) 0.0104(3) Uani 1 1 d . . . . .
N4B N 0.83917(15) 1.00325(13) 0.60245(7) 0.0125(3) Uani 1 1 d . . . . .
N6A N 0.15479(15) 0.31724(13) 0.57828(7) 0.0134(3) Uani 1 1 d . . . . .
N4C N 0.18855(16) 0.72447(14) 0.39632(7) 0.0143(3) Uani 1 1 d . . . . .
N1A N 0.34712(14) 0.49775(12) 0.57352(6) 0.0111(3) Uani 1 1 d . . . . .
N4A N 0.22397(15) 0.43843(13) 0.38248(7) 0.0137(3) Uani 1 1 d . . . . .
N6C N 0.10616(15) 0.59625(13) 0.58952(7) 0.0131(3) Uani 1 1 d . . . . .
N2A N 0.53941(14) 0.67795(13) 0.56937(7) 0.0119(3) Uani 1 1 d . . . . .
N6B N 0.95615(15) 1.13412(13) 0.41371(7) 0.0127(3) Uani 1 1 d . . . . .
N2C N 0.49335(15) 0.96142(13) 0.58573(7) 0.0132(3) Uani 1 1 d . . . . .
N1D N 0.07181(15) 0.26273(13) 0.92731(7) 0.0135(3) Uani 1 1 d . . . . .
N5D N 0.00186(15) 0.15344(13) 1.01458(7) 0.0141(3) Uani 1 1 d . . . . .
N2B N 0.57107(15) 0.76161(13) 0.40665(7) 0.0137(3) Uani 1 1 d . . . . .
N6D N 0.08537(17) 0.07959(14) 0.93491(7) 0.0175(3) Uani 1 1 d . . . . .
N4D N -0.08044(17) 0.23507(14) 1.09192(7) 0.0186(3) Uani 1 1 d . . . . .
N2D N 0.06763(18) 0.45158(14) 0.92899(8) 0.0216(3) Uani 1 1 d . . . . .
C6A C 0.22776(16) 0.39362(15) 0.54230(8) 0.0108(3) Uani 1 1 d . . . . .
C6C C 0.18117(16) 0.67561(14) 0.55504(8) 0.0102(3) Uani 1 1 d . . . . .
C6B C 0.87719(16) 1.05283(14) 0.44577(8) 0.0100(3) Uani 1 1 d . . . . .
C4A C 0.26694(16) 0.45760(14) 0.44618(8) 0.0106(3) Uani 1 1 d . . . . .
C2C C 0.37918(16) 0.86245(14) 0.55306(8) 0.0103(3) Uani 1 1 d . . . . .
C2A C 0.42426(16) 0.57956(14) 0.53781(8) 0.0100(3) Uani 1 1 d . . . . .
C2B C 0.67955(16) 0.86163(14) 0.44236(8) 0.0108(3) Uani 1 1 d . . . . .
C4C C 0.22613(16) 0.74182(14) 0.46027(8) 0.0104(3) Uani 1 1 d . . . . .
C4B C 0.81684(16) 0.98406(14) 0.53829(8) 0.0102(3) Uani 1 1 d . . . . .
C4D C -0.02673(17) 0.24587(15) 1.03787(8) 0.0125(3) Uani 1 1 d . . . . .
C11C C 0.55822(18) 0.20487(15) 0.18551(8) 0.0137(3) Uani 1 1 d . . . . .
C17A C 0.59000(18) 0.85844(15) 0.24959(8) 0.0138(3) Uani 1 1 d . . . . .
C12B C 0.58338(18) 0.54465(15) 0.82659(8) 0.0152(3) Uani 1 1 d . . . . .
C2D C 0.04491(17) 0.35177(15) 0.95688(8) 0.0128(3) Uani 1 1 d . . . . .
C6D C 0.05240(17) 0.16780(15) 0.95961(8) 0.0128(3) Uani 1 1 d . . . . .
C17C C 0.62883(18) 0.20586(15) 0.25201(8) 0.0144(3) Uani 1 1 d . . . . .
C11B C 0.43684(18) 0.47441(15) 0.80328(8) 0.0141(3) Uani 1 1 d . . . . .
C17B C 0.36907(18) 0.47648(15) 0.73687(8) 0.0146(3) Uani 1 1 d . . . . .
C11A C 0.54019(17) 0.86588(15) 0.18141(8) 0.0134(3) Uani 1 1 d . . . . .
C16C C 0.41443(18) 0.12425(16) 0.16169(8) 0.0176(3) Uani 1 1 d . . . . .
H16C H 0.364428 0.068373 0.186663 0.021 Uiso 1 1 calc R U . . .
C12A C 0.63362(18) 0.94127(15) 0.14583(8) 0.0150(3) Uani 1 1 d . . . . .
C12C C 0.63335(18) 0.28562(15) 0.14619(8) 0.0151(3) Uani 1 1 d . . . . .
C16A C 0.39771(19) 0.79576(17) 0.15155(8) 0.0186(3) Uani 1 1 d . . . . .
H16A H 0.335322 0.744522 0.174533 0.022 Uiso 1 1 calc R U . . .
C16B C 0.35622(19) 0.40180(16) 0.84352(8) 0.0169(3) Uani 1 1 d . . . . .
H16B H 0.258803 0.356142 0.829103 0.020 Uiso 1 1 calc R U . . .
C15C C 0.3459(2) 0.12670(18) 0.10151(9) 0.0212(4) Uani 1 1 d . . . . .
H15C H 0.250524 0.072821 0.086060 0.025 Uiso 1 1 calc R U . . .
C13B C 0.64693(19) 0.53835(17) 0.88749(9) 0.0201(4) Uani 1 1 d . . . . .
H13B H 0.744307 0.583725 0.902203 0.024 Uiso 1 1 calc R U . . .
C13A C 0.5833(2) 0.94655(17) 0.08234(8) 0.0198(4) Uani 1 1 d . . . . .
H13A H 0.645206 0.996705 0.058803 0.024 Uiso 1 1 calc R U . . .
C13C C 0.5635(2) 0.28856(17) 0.08602(8) 0.0209(4) Uani 1 1 d . . . . .
H13C H 0.612941 0.343167 0.060373 0.025 Uiso 1 1 calc R U . . .
C15B C 0.4186(2) 0.39651(17) 0.90449(8) 0.0207(4) Uani 1 1 d . . . . .
H15B H 0.363583 0.348096 0.930856 0.025 Uiso 1 1 calc R U . . .
C14A C 0.4414(2) 0.87722(18) 0.05431(8) 0.0210(4) Uani 1 1 d . . . . .
H14A H 0.408342 0.881630 0.011996 0.025 Uiso 1 1 calc R U . . .
C15A C 0.3475(2) 0.80094(18) 0.08857(9) 0.0226(4) Uani 1 1 d . . . . .
H15A H 0.252241 0.754080 0.069359 0.027 Uiso 1 1 calc R U . . .
C14B C 0.5651(2) 0.46459(18) 0.92598(8) 0.0223(4) Uani 1 1 d . . . . .
H14B H 0.607754 0.460216 0.966553 0.027 Uiso 1 1 calc R U . . .
C14C C 0.4211(2) 0.21056(18) 0.06436(8) 0.0227(4) Uani 1 1 d . . . . .
H14C H 0.374776 0.214075 0.024436 0.027 Uiso 1 1 calc R U . . .
H21L H 0.960(3) 0.168(3) 0.8377(15) 0.048(8) Uiso 1 1 d . . . . .
H1B H 0.745(3) 0.937(2) 0.3666(13) 0.027(6) Uiso 1 1 d . . . . .
H1C H 0.334(3) 0.800(3) 0.6336(14) 0.040(7) Uiso 1 1 d . . . . .
H1A H 0.379(3) 0.515(2) 0.6200(13) 0.029(6) Uiso 1 1 d . . . . .
H12A H 0.790(3) 1.002(3) 0.2152(16) 0.055(9) Uiso 1 1 d . . . . .
H12C H 0.793(3) 0.347(3) 0.2081(16) 0.056(9) Uiso 1 1 d . . . . .
H12B H 0.613(4) 0.609(3) 0.7510(16) 0.058(9) Uiso 1 1 d . . . . .
H4DA H -0.113(3) 0.289(2) 1.1073(11) 0.026(6) Uiso 1 1 d . . . . .
H2DA H 0.105(3) 0.460(2) 0.8955(13) 0.031(6) Uiso 1 1 d . . . . .
H2DB H 0.051(3) 0.511(3) 0.9492(13) 0.035(7) Uiso 1 1 d . . . . .
H6DA H 0.119(3) 0.087(2) 0.8994(12) 0.024(6) Uiso 1 1 d . . . . .
H4DB H -0.092(3) 0.170(2) 1.1120(12) 0.026(6) Uiso 1 1 d . . . . .
H6DB H 0.060(3) 0.010(2) 0.9513(13) 0.032(6) Uiso 1 1 d . . . . .
H2CA H 0.518(2) 0.971(2) 0.6271(11) 0.016(5) Uiso 1 1 d . . . . .
H6CA H 0.131(2) 0.614(2) 0.6324(12) 0.020(5) Uiso 1 1 d . . . . .
H2CB H 0.547(2) 1.020(2) 0.5657(10) 0.013(5) Uiso 1 1 d . . . . .
H6CB H 0.036(3) 0.532(2) 0.5708(12) 0.019(5) Uiso 1 1 d . . . . .
H4CA H 0.236(3) 0.784(2) 0.3760(12) 0.026(6) Uiso 1 1 d . . . . .
H4CB H 0.117(3) 0.653(2) 0.3779(12) 0.025(6) Uiso 1 1 d . . . . .
H2AA H 0.586(2) 0.735(2) 0.5490(11) 0.014(5) Uiso 1 1 d . . . . .
H4AA H 0.266(2) 0.495(2) 0.3600(11) 0.015(5) Uiso 1 1 d . . . . .
H2BA H 0.551(2) 0.761(2) 0.3638(12) 0.021(5) Uiso 1 1 d . . . . .
H6AA H 0.077(3) 0.250(2) 0.5614(11) 0.020(5) Uiso 1 1 d . . . . .
H4BA H 0.787(2) 0.945(2) 0.6222(11) 0.018(5) Uiso 1 1 d . . . . .
H6BA H 0.937(3) 1.124(2) 0.3699(12) 0.025(6) Uiso 1 1 d . . . . .
H6BB H 1.024(3) 1.204(2) 0.4355(12) 0.023(6) Uiso 1 1 d . . . . .
H4BB H 0.914(3) 1.071(2) 0.6244(12) 0.031(6) Uiso 1 1 d . . . . .
H4AB H 0.146(3) 0.368(2) 0.3625(12) 0.028(6) Uiso 1 1 d . . . . .
H2BB H 0.512(2) 0.703(2) 0.4265(11) 0.021(5) Uiso 1 1 d . . . . .
H6AB H 0.180(3) 0.339(2) 0.6231(13) 0.028(6) Uiso 1 1 d . . . . .
H2AB H 0.563(3) 0.690(2) 0.6114(13) 0.027(6) Uiso 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_
_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
H21A O21G H21B 109.7 . . ?
H21C O21B H21D 109.4 . . ?
C12B O12B H12B 107(2) . . ?
H21E O21E H21F 109.2 . . ?
C12C O12C H12C 101(2) . . ?
H21G O21H H21H 109.5 . . ?
H21I O21F H21J 109.5 . . ?
H21K O21A H21L 102.8 . . ?
C12A O12A H12A 106.4(19) . . ?
H21M O21D H21N 109.3 . . ?
H21O O21C H21P 109.3 . . ?
C6B N5B C4B 115.67(14) . . ?
C6B N1B C2B 119.23(13) . . ?
C6B N1B H1B 120.4(16) . . ?
C2B N1B H1B 120.4(16) . . ?
C6C N5C C4C 115.69(14) . . ?
C6A N5A C4A 116.38(14) . . ?
C2B N3B C4B 116.35(13) . . ?
C2C N3C C4C 115.66(13) . . ?
C2C N1C C6C 118.98(13) . . ?
C2C N1C H1C 115.2(17) . . ?
C6C N1C H1C 125.8(17) . . ?
C4D N3D C2D 114.45(14) . . ?
C2A N3A C4A 115.64(13) . . ?
C4B N4B H4BA 119.6(15) . . ?
C4B N4B H4BB 118.4(17) . . ?
H4BA N4B H4BB 122(2) . . ?
C6A N6A H6AA 122.1(15) . . ?
C6A N6A H6AB 119.5(15) . . ?
H6AA N6A H6AB 118(2) . . ?
C4C N4C H4CA 118.5(16) . . ?
C4C N4C H4CB 115.9(16) . . ?
H4CA N4C H4CB 126(2) . . ?
C2A N1A C6A 119.00(13) . . ?
C2A N1A H1A 118.8(15) . . ?
C6A N1A H1A 122.2(15) . . ?
C4A N4A H4AA 120.7(14) . . ?
C4A N4A H4AB 119.4(16) . . ?
H4AA N4A H4AB 120(2) . . ?
C6C N6C H6CA 119.0(15) . . ?
C6C N6C H6CB 119.5(16) . . ?
H6CA N6C H6CB 122(2) . . ?
C2A N2A H2AA 119.9(14) . . ?
C2A N2A H2AB 120.5(16) . . ?
H2AA N2A H2AB 119(2) . . ?
C6B N6B H6BA 122.7(15) . . ?
C6B N6B H6BB 118.4(16) . . ?
H6BA N6B H6BB 119(2) . . ?
C2C N2C H2CA 121.0(15) . . ?
C2C N2C H2CB 121.2(14) . . ?
H2CA N2C H2CB 118(2) . . ?
C2D N1D C6D 114.22(14) . . ?
C4D N5D C6D 114.42(14) . . ?
C2B N2B H2BA 117.4(15) . . ?
C2B N2B H2BB 119.6(15) . . ?
H2BA N2B H2BB 122(2) . . ?
C6D N6D H6DA 119.0(16) . . ?
C6D N6D H6DB 119.2(17) . . ?
H6DA N6D H6DB 121(2) . . ?
C4D N4D H4DA 121.3(15) . . ?
C4D N4D H4DB 120.3(15) . . ?
H4DA N4D H4DB 118(2) . . ?
C2D N2D H2DA 120.0(17) . . ?
C2D N2D H2DB 117.0(17) . . ?
H2DA N2D H2DB 123(2) . . ?
N6A C6A N5A 121.31(15) . . ?
N6A C6A N1A 117.47(14) . . ?
N5A C6A N1A 121.22(14) . . ?
N6C C6C N5C 120.55(15) . . ?
N6C C6C N1C 117.80(14) . . ?
N5C C6C N1C 121.65(14) . . ?
N6B C6B N5B 120.71(15) . . ?
N6B C6B N1B 117.61(14) . . ?
N5B C6B N1B 121.67(14) . . ?
N4A C4A N5A 116.97(14) . . ?
N4A C4A N3A 117.44(14) . . ?
N5A C4A N3A 125.60(14) . . ?
N2C C2C N3C 120.34(14) . . ?
N2C C2C N1C 117.73(14) . . ?
N3C C2C N1C 121.92(14) . . ?
N2A C2A N3A 120.55(14) . . ?
N2A C2A N1A 117.36(14) . . ?
N3A C2A N1A 122.09(14) . . ?
N3B C2B N2B 121.15(14) . . ?
N3B C2B N1B 121.29(14) . . ?
N2B C2B N1B 117.56(14) . . ?
N4C C4C N5C 117.14(15) . . ?
N4C C4C N3C 116.78(14) . . ?
N5C C4C N3C 126.08(14) . . ?
N4B C4B N5B 117.37(14) . . ?
N4B C4B N3B 116.89(14) . . ?
N5B C4B N3B 125.73(14) . . ?
N3D C4D N5D 125.65(15) . . ?
N3D C4D N4D 117.35(14) . . ?
N5D C4D N4D 117.00(14) . . ?
C16C C11C C12C 118.78(15) . . ?
C16C C11C C17C 120.27(15) . . ?
C12C C11C C17C 120.94(15) . . ?
O27A C17A O17A 122.57(15) . . ?
O27A C17A C11A 118.95(15) . . ?
O17A C17A C11A 118.47(14) . . ?
O12B C12B C13B 117.83(15) . . ?
O12B C12B C11B 121.61(15) . . ?
C13B C12B C11B 120.56(16) . . ?
N2D C2D N1D 117.59(15) . . ?
N2D C2D N3D 116.96(15) . . ?
N1D C2D N3D 125.45(14) . . ?
N6D C6D N5D 116.99(14) . . ?
N6D C6D N1D 117.37(14) . . ?
N5D C6D N1D 125.64(14) . . ?
O27C C17C O17C 122.70(15) . . ?
O27C C17C C11C 119.56(15) . . ?
O17C C17C C11C 117.71(14) . . ?
C16B C11B C12B 118.40(15) . . ?
C16B C11B C17B 120.80(15) . . ?
C12B C11B C17B 120.79(15) . . ?
O17B C17B O27B 122.46(15) . . ?
O17B C17B C11B 119.86(14) . . ?
O27B C17B C11B 117.67(15) . . ?
C16A C11A C12A 118.73(15) . . ?
C16A C11A C17A 119.74(15) . . ?
C12A C11A C17A 121.53(15) . . ?
C15C C16C C11C 120.90(16) . . ?
C15C C16C H16C 119.6 . . ?
C11C C16C H16C 119.6 . . ?
O12A C12A C13A 117.26(15) . . ?
O12A C12A C11A 122.72(15) . . ?
C13A C12A C11A 120.02(16) . . ?
O12C C12C C13C 118.35(15) . . ?
O12C C12C C11C 121.63(15) . . ?
C13C C12C C11C 120.01(16) . . ?
C15A C16A C11A 121.37(16) . . ?
C15A C16A H16A 119.3 . . ?
C11A C16A H16A 119.3 . . ?
C15B C16B C11B 121.25(16) . . ?
C15B C16B H16B 119.4 . . ?
C11B C16B H16B 119.4 . . ?
C16C C15C C14C 119.34(17) . . ?
C16C C15C H15C 120.3 . . ?
C14C C15C H15C 120.3 . . ?
C14B C13B C12B 119.86(17) . . ?
C14B C13B H13B 120.1 . . ?
C12B C13B H13B 120.1 . . ?
C14A C13A C12A 119.96(16) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14C C13C C12C 120.08(16) . . ?
C14C C13C H13C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C16B C15B C14B 119.34(16) . . ?
C16B C15B H15B 120.3 . . ?
C14B C15B H15B 120.3 . . ?
C13A C14A C15A 120.85(16) . . ?
C13A C14A H14A 119.6 . . ?
C15A C14A H14A 119.6 . . ?
C16A C15A C14A 119.06(17) . . ?
C16A C15A H15A 120.5 . . ?
C14A C15A H15A 120.5 . . ?
C13B C14B C15B 120.56(16) . . ?
C13B C14B H14B 119.7 . . ?
C15B C14B H14B 119.7 . . ?
C13C C14C C15C 120.82(16) . . ?
C13C C14C H14C 119.6 . . ?
C15C C14C H14C 119.6 . . ?
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
O17A C17A 1.281(2) . ?
O21G H21A 0.8480 . ?
O21G H21B 0.8498 . ?
O17B C17B 1.262(2) . ?
O21B H21C 0.8499 . ?
O21B H21D 0.8506 . ?
O12B C12B 1.370(2) . ?
O12B H12B 0.91(3) . ?
O21E H21E 0.8517 . ?
O21E H21F 0.8520 . ?
O27C C17C 1.256(2) . ?
O12C C12C 1.365(2) . ?
O12C H12C 0.95(3) . ?
O17C C17C 1.273(2) . ?
O27A C17A 1.256(2) . ?
O21H H21G 0.8497 . ?
O21H H21H 0.8501 . ?
O21F H21I 0.8499 . ?
O21F H21J 0.8497 . ?
O21A H21K 0.8506 . ?
O21A H21L 0.95(3) . ?
O27B C17B 1.276(2) . ?
O12A C12A 1.363(2) . ?
O12A H12A 0.96(3) . ?
O21D H21M 0.8500 . ?
O21D H21N 0.8512 . ?
O21C H21O 0.8502 . ?
O21C H21P 0.8513 . ?
N5B C6B 1.334(2) . ?
N5B C4B 1.353(2) . ?
N1B C6B 1.367(2) . ?
N1B C2B 1.370(2) . ?
N1B H1B 0.91(3) . ?
N5C C6C 1.330(2) . ?
N5C C4C 1.354(2) . ?
N5A C6A 1.328(2) . ?
N5A C4A 1.354(2) . ?
N3B C2B 1.323(2) . ?
N3B C4B 1.357(2) . ?
N3C C2C 1.325(2) . ?
N3C C4C 1.357(2) . ?
N1C C2C 1.367(2) . ?
N1C C6C 1.369(2) . ?
N1C H1C 0.96(3) . ?
N3D C4D 1.343(2) . ?
N3D C2D 1.353(2) . ?
N3A C2A 1.329(2) . ?
N3A C4A 1.356(2) . ?
N4B C4B 1.326(2) . ?
N4B H4BA 0.88(2) . ?
N4B H4BB 0.89(3) . ?
N6A C6A 1.317(2) . ?
N6A H6AA 0.88(3) . ?
N6A H6AB 0.93(3) . ?
N4C C4C 1.326(2) . ?
N4C H4CA 0.88(3) . ?
N4C H4CB 0.88(3) . ?
N1A C2A 1.364(2) . ?
N1A C6A 1.370(2) . ?
N1A H1A 0.97(3) . ?
N4A C4A 1.325(2) . ?
N4A H4AA 0.87(2) . ?
N4A H4AB 0.91(3) . ?
N6C C6C 1.321(2) . ?
N6C H6CA 0.89(2) . ?
N6C H6CB 0.83(3) . ?
N2A C2A 1.318(2) . ?
N2A H2AA 0.86(2) . ?
N2A H2AB 0.87(3) . ?
N6B C6B 1.314(2) . ?
N6B H6BA 0.91(3) . ?
N6B H6BB 0.87(3) . ?
N2C C2C 1.324(2) . ?
N2C H2CA 0.86(2) . ?
N2C H2CB 0.89(2) . ?
N1D C2D 1.347(2) . ?
N1D C6D 1.348(2) . ?
N5D C4D 1.345(2) . ?
N5D C6D 1.348(2) . ?
N2B C2B 1.325(2) . ?
N2B H2BA 0.90(2) . ?
N2B H2BB 0.91(2) . ?
N6D C6D 1.340(2) . ?
N6D H6DA 0.87(3) . ?
N6D H6DB 0.89(3) . ?
N4D C4D 1.346(2) . ?
N4D H4DA 0.91(3) . ?
N4D H4DB 0.90(3) . ?
N2D C2D 1.339(2) . ?
N2D H2DA 0.86(3) . ?
N2D H2DB 0.89(3) . ?
C11C C16C 1.402(2) . ?
C11C C12C 1.405(2) . ?
C11C C17C 1.495(2) . ?
C17A C11A 1.490(2) . ?
C12B C13B 1.393(2) . ?
C12B C11B 1.405(2) . ?
C11B C16B 1.397(2) . ?
C11B C17B 1.494(2) . ?
C11A C16A 1.397(2) . ?
C11A C12A 1.403(2) . ?
C16C C15C 1.384(2) . ?
C16C H16C 0.9300 . ?
C12A C13A 1.392(2) . ?
C12C C13C 1.392(2) . ?
C16A C15A 1.382(2) . ?
C16A H16A 0.9300 . ?
C16B C15B 1.385(2) . ?
C16B H16B 0.9300 . ?
C15C C14C 1.391(3) . ?
C15C H15C 0.9300 . ?
C13B C14B 1.381(3) . ?
C13B H13B 0.9300 . ?
C13A C14A 1.382(3) . ?
C13A H13A 0.9300 . ?
C13C C14C 1.380(3) . ?
C13C H13C 0.9300 . ?
C15B C14B 1.397(3) . ?
C15B H15B 0.9300 . ?
C14A C15A 1.391(3) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
C14B H14B 0.9300 . ?
C14C H14C 0.9300 . ?
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
_geom_hbond_publ_flag
O21A H21L N1D 0.95(3) 2.03(3) 2.9555(17) 166(3) 1_655 yes
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
C4A N5A C6A N6A 177.40(14) . . . . ?
C4A N5A C6A N1A -2.8(2) . . . . ?
C2A N1A C6A N6A -179.24(13) . . . . ?
C2A N1A C6A N5A 1.0(2) . . . . ?
C4C N5C C6C N6C 179.16(13) . . . . ?
C4C N5C C6C N1C -1.5(2) . . . . ?
C2C N1C C6C N6C 179.52(13) . . . . ?
C2C N1C C6C N5C 0.2(2) . . . . ?
C4B N5B C6B N6B 179.15(13) . . . . ?
C4B N5B C6B N1B -0.2(2) . . . . ?
C2B N1B C6B N6B -179.87(13) . . . . ?
C2B N1B C6B N5B -0.5(2) . . . . ?
C6A N5A C4A N4A -176.87(13) . . . . ?
C6A N5A C4A N3A 2.7(2) . . . . ?
C2A N3A C4A N4A 179.01(13) . . . . ?
C2A N3A C4A N5A -0.6(2) . . . . ?
C4C N3C C2C N2C 179.51(13) . . . . ?
C4C N3C C2C N1C -1.3(2) . . . . ?
C6C N1C C2C N2C -179.46(13) . . . . ?
C6C N1C C2C N3C 1.3(2) . . . . ?
C4A N3A C2A N2A 179.04(13) . . . . ?
C4A N3A C2A N1A -1.5(2) . . . . ?
C6A N1A C2A N2A -179.19(13) . . . . ?
C6A N1A C2A N3A 1.3(2) . . . . ?
C4B N3B C2B N2B -178.32(14) . . . . ?
C4B N3B C2B N1B 2.0(2) . . . . ?
C6B N1B C2B N3B -0.5(2) . . . . ?
C6B N1B C2B N2B 179.89(13) . . . . ?
C6C N5C C4C N4C -178.13(13) . . . . ?
C6C N5C C4C N3C 1.6(2) . . . . ?
C2C N3C C4C N4C 179.52(13) . . . . ?
C2C N3C C4C N5C -0.2(2) . . . . ?
C6B N5B C4B N4B -177.51(13) . . . . ?
C6B N5B C4B N3B 2.0(2) . . . . ?
C2B N3B C4B N4B 176.55(13) . . . . ?
C2B N3B C4B N5B -2.9(2) . . . . ?
C2D N3D C4D N5D 2.8(2) . . . . ?
C2D N3D C4D N4D -177.97(15) . . . . ?
C6D N5D C4D N3D -2.2(2) . . . . ?
C6D N5D C4D N4D 178.58(15) . . . . ?
C6D N1D C2D N2D 177.25(15) . . . . ?
C6D N1D C2D N3D -3.5(2) . . . . ?
C4D N3D C2D N2D 179.52(15) . . . . ?
C4D N3D C2D N1D 0.3(2) . . . . ?
C4D N5D C6D N6D 178.73(15) . . . . ?
C4D N5D C6D N1D -1.7(2) . . . . ?
C2D N1D C6D N6D -176.11(15) . . . . ?
C2D N1D C6D N5D 4.3(2) . . . . ?
C16C C11C C17C O27C -8.1(2) . . . . ?
C12C C11C C17C O27C 170.81(15) . . . . ?
C16C C11C C17C O17C 173.87(15) . . . . ?
C12C C11C C17C O17C -7.2(2) . . . . ?
O12B C12B C11B C16B -178.92(15) . . . . ?
C13B C12B C11B C16B 2.2(2) . . . . ?
O12B C12B C11B C17B 1.6(2) . . . . ?
C13B C12B C11B C17B -177.29(15) . . . . ?
C16B C11B C17B O17B -1.8(2) . . . . ?
C12B C11B C17B O17B 177.62(15) . . . . ?
C16B C11B C17B O27B 179.04(15) . . . . ?
C12B C11B C17B O27B -1.5(2) . . . . ?
O27A C17A C11A C16A -0.3(2) . . . . ?
O17A C17A C11A C16A -179.14(15) . . . . ?
O27A C17A C11A C12A -179.70(15) . . . . ?
O17A C17A C11A C12A 1.4(2) . . . . ?
C12C C11C C16C C15C -2.2(2) . . . . ?
C17C C11C C16C C15C 176.72(15) . . . . ?
C16A C11A C12A O12A -178.45(15) . . . . ?
C17A C11A C12A O12A 1.0(2) . . . . ?
C16A C11A C12A C13A 0.9(2) . . . . ?
C17A C11A C12A C13A -179.64(14) . . . . ?
C16C C11C C12C O12C -178.20(14) . . . . ?
C17C C11C C12C O12C 2.9(2) . . . . ?
C16C C11C C12C C13C 2.9(2) . . . . ?
C17C C11C C12C C13C -176.07(15) . . . . ?
C12A C11A C16A C15A -1.0(3) . . . . ?
C17A C11A C16A C15A 179.54(16) . . . . ?
C12B C11B C16B C15B -1.3(3) . . . . ?
C17B C11B C16B C15B 178.16(15) . . . . ?
C11C C16C C15C C14C -0.1(3) . . . . ?
O12B C12B C13B C14B 179.67(15) . . . . ?
C11B C12B C13B C14B -1.4(3) . . . . ?
O12A C12A C13A C14A 179.22(15) . . . . ?
C11A C12A C13A C14A -0.2(3) . . . . ?
O12C C12C C13C C14C 179.81(15) . . . . ?
C11C C12C C13C C14C -1.2(3) . . . . ?
C11B C16B C15B C14B -0.3(3) . . . . ?
C12A C13A C14A C15A -0.5(3) . . . . ?
C11A C16A C15A C14A 0.3(3) . . . . ?
C13A C14A C15A C16A 0.4(3) . . . . ?
C12B C13B C14B C15B -0.3(3) . . . . ?
C16B C15B C14B C13B 1.2(3) . . . . ?
C12C C13C C14C C15C -1.1(3) . . . . ?
C16C C15C C14C C13C 1.8(3) . . . . ?
