#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:08:33 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126715.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_7126715
loop_
_publ_author_name
'Kravets, Mykola'
'Sobczak, Grzegorz'
'Rad, Nazar'
'Misztalewska-Turkowicz, Iwona'
'Danylyuk, Oksana'
'Sashuk, Volodymyr'
_publ_section_title
;
 Visual discrimination of aromatic acid substitution patterns by
 supramolecular nanocooperativity.
;
_journal_issue                   61
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8595
_journal_page_last               8598
_journal_paper_doi               10.1039/d0cc03633a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C24 H24 N4, 2(C8 H4 O4), 17(H2 O)'
_chemical_formula_sum            'C40 H66 N4 O25'
_chemical_formula_weight         1002.96
_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     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-04-08 deposited with the CCDC.	2020-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                98.174(2)
_cell_angle_beta                 90.822(2)
_cell_angle_gamma                102.662(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9214(4)
_cell_length_b                   10.9343(3)
_cell_length_c                   20.6594(6)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      69.9990
_cell_measurement_theta_min      4.153
_cell_volume                     2380.00(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.29
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16095
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.986
_diffrn_reflns_theta_min         2.163
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       prism
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         8835
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0440
_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)+(0.0600P)²+1.7875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8246
_reflns_number_total             8835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03633a2.cif
_cod_data_source_block           p4p_para_new
_cod_depositor_comments          'Adding full bibliography for 7126715.cif.'
_cod_database_code               7126715
_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_min   0.609
_shelx_estimated_absorpt_t_max   0.720
_shelxl_version_number           2013-3
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
C12 C 0.21597(14) 0.00753(15) 0.12436(8) 0.0179(3) Uani 1 1 d . . . . .
H12A H 0.1563 0.0639 0.1247 0.022 Uiso 1 1 calc R U . . .
H12B H 0.1954 -0.0453 0.1596 0.022 Uiso 1 1 calc R U . . .
C27 C -0.26084(15) 0.02595(16) 0.63855(8) 0.0212(3) Uani 1 1 d . . . . .
H27A H -0.3250 0.0772 0.6378 0.025 Uiso 1 1 calc R U . . .
H27B H -0.2708 -0.0168 0.6779 0.025 Uiso 1 1 calc R U . . .
O1W O 0.94105(12) 0.88506(12) 0.14799(7) 0.0284(3) Uani 1 1 d D . . . .
H1W1 H 0.899(2) 0.840(2) 0.1152(10) 0.043 Uiso 1 1 d D U . . .
H2W1 H 0.964(2) 0.834(2) 0.1708(11) 0.043 Uiso 1 1 d D U . . .
O2W O 0.96723(12) 0.73037(12) -0.18864(6) 0.0245(3) Uani 1 1 d . . . . .
H1W2 H 0.957(2) 0.653(2) -0.2042(12) 0.037 Uiso 1 1 d . U . . .
H2W2 H 0.939(2) 0.734(2) -0.1485(13) 0.037 Uiso 1 1 d . U . . .
O3W O 0.64933(12) 0.51749(12) 0.05550(6) 0.0251(3) Uani 1 1 d . . . . .
H1W3 H 0.580(2) 0.540(2) 0.0685(12) 0.038 Uiso 1 1 d . U . . .
H2W3 H 0.710(2) 0.587(2) 0.0547(11) 0.038 Uiso 1 1 d . U . . .
O4W O 0.42966(12) 0.70469(12) 0.30161(6) 0.0238(3) Uani 1 1 d . . . . .
H1W4 H 0.422(2) 0.626(2) 0.2904(11) 0.036 Uiso 1 1 d . U . . .
H2W4 H 0.417(2) 0.713(2) 0.3437(13) 0.036 Uiso 1 1 d . U . . .
O5W O 0.46713(13) 0.90180(13) 0.65007(8) 0.0327(3) Uani 1 1 d . . . . .
H1W5 H 0.489(2) 0.851(3) 0.6739(13) 0.049 Uiso 1 1 d . U . . .
H2W5 H 0.433(3) 0.856(3) 0.6142(14) 0.049 Uiso 1 1 d . U . . .
O6W O 0.19167(12) 0.15091(12) 0.25837(6) 0.0234(3) Uani 1 1 d . . . . .
H1W6 H 0.267(2) 0.201(2) 0.2656(11) 0.035 Uiso 1 1 d . U . . .
H2W6 H 0.152(2) 0.192(2) 0.2414(12) 0.035 Uiso 1 1 d . U . . .
O7W O 1.27899(12) 0.80653(12) 0.21881(7) 0.0279(3) Uani 1 1 d . . . . .
H1W7 H 1.315(2) 0.767(2) 0.2409(13) 0.042 Uiso 1 1 d . U . . .
H2W7 H 1.199(3) 0.769(2) 0.2211(12) 0.042 Uiso 1 1 d . U . . .
O8W O -0.36444(12) -0.09446(13) 0.29893(7) 0.0275(3) Uani 1 1 d . . . . .
H1W8 H -0.425(2) -0.156(2) 0.2902(12) 0.041 Uiso 1 1 d . U . . .
H2W8 H -0.401(2) -0.029(2) 0.3153(12) 0.041 Uiso 1 1 d . U . . .
O9W O 0.27628(12) 0.49726(13) 0.16216(6) 0.0274(3) Uani 1 1 d . . . . .
H1W9 H 0.222(2) 0.530(2) 0.1819(12) 0.041 Uiso 1 1 d . U . . .
H2W9 H 0.318(2) 0.472(2) 0.1946(12) 0.041 Uiso 1 1 d . U . . .
O10W O 0.81995(13) 0.04157(13) 0.22839(7) 0.0305(3) Uani 1 1 d . . . . .
H110 H 0.761(2) -0.011(2) 0.2446(12) 0.046 Uiso 1 1 d . U . . .
H210 H 0.863(2) -0.008(2) 0.2015(13) 0.046 Uiso 1 1 d . U . . .
O11W O 0.57319(12) 0.40736(13) -0.07347(7) 0.0308(3) Uani 1 1 d . . . . .
H111 H 0.628(2) 0.433(2) -0.1065(13) 0.046 Uiso 1 1 d . U . . .
H211 H 0.612(2) 0.454(2) -0.0314(13) 0.046 Uiso 1 1 d . U . . .
O12W O -0.04542(14) 0.21449(14) 0.33471(7) 0.0343(3) Uani 1 1 d . . . . .
H112 H -0.080(3) 0.168(3) 0.2937(14) 0.051 Uiso 1 1 d . U . . .
H212 H 0.026(3) 0.273(3) 0.3263(13) 0.051 Uiso 1 1 d . U . . .
O13W O 1.16523(13) 0.43183(13) 0.34049(7) 0.0309(3) Uani 1 1 d . . . . .
H113 H 1.232(3) 0.420(2) 0.3233(13) 0.046 Uiso 1 1 d . U . . .
H213 H 1.133(2) 0.476(2) 0.3129(13) 0.046 Uiso 1 1 d . U . . .
O14W O 0.5000 0.0000 0.0000 0.1005(13) Uani 1 2 d S . P . .
O15W O 0.58907(19) 0.83081(18) 0.06127(13) 0.0697(6) Uani 1 1 d . . . . .
H115 H 0.657(4) 0.808(4) 0.049(2) 0.104 Uiso 1 1 d . U . . .
H215 H 0.528(4) 0.752(4) 0.0685(19) 0.104 Uiso 1 1 d . U . . .
O16W O 0.1484(3) 0.5276(3) 0.54593(16) 0.0432(9) Uani 0.523(4) 1 d . . P A 1
O18W O -0.1090(3) -0.4957(3) 0.52127(16) 0.0362(9) Uani 0.477(4) 1 d . . P A 2
O17W O 0.0000 0.0000 0.5000 0.160(2) Uani 1 2 d S . P . .
O2X O 0.44685(11) 0.26640(11) 0.28411(6) 0.0230(3) Uani 1 1 d . . . . .
O1X O 0.39268(10) 0.44548(11) 0.26999(6) 0.0216(2) Uani 1 1 d . . . . .
O3X O 1.02191(11) 0.71296(11) 0.21546(6) 0.0233(3) Uani 1 1 d . . . . .
O4X O 1.07417(11) 0.53813(11) 0.23890(6) 0.0239(3) Uani 1 1 d . . . . .
C2X C 0.60864(15) 0.43956(15) 0.26415(7) 0.0172(3) Uani 1 1 d . . . . .
C4X C 0.82985(15) 0.44449(15) 0.27765(8) 0.0189(3) Uani 1 1 d . . . . .
H4X H 0.8952 0.4107 0.2939 0.023 Uiso 1 1 calc R U . . .
C8X C 0.99551(15) 0.60487(15) 0.23214(8) 0.0191(3) Uani 1 1 d . . . . .
C6X C 0.76298(15) 0.59947(15) 0.22192(8) 0.0189(3) Uani 1 1 d . . . . .
H6X H 0.7824 0.6715 0.1999 0.023 Uiso 1 1 calc R U . . .
C5X C 0.85965(15) 0.54898(15) 0.24438(7) 0.0173(3) Uani 1 1 d . . . . .
C7X C 0.63850(15) 0.54493(15) 0.23159(8) 0.0187(3) Uani 1 1 d . . . . .
H7X H 0.5733 0.5796 0.2159 0.022 Uiso 1 1 calc R U . . .
C1X C 0.47309(15) 0.37869(15) 0.27353(7) 0.0176(3) Uani 1 1 d . . . . .
C3X C 0.70577(15) 0.38982(15) 0.28710(8) 0.0188(3) Uani 1 1 d . . . . .
H3X H 0.6865 0.3181 0.3093 0.023 Uiso 1 1 calc R U . . .
O2Y O 0.81134(11) 0.73854(11) 0.03599(6) 0.0221(3) Uani 1 1 d . . . . .
O1Y O 0.89318(11) 0.76168(11) -0.06090(6) 0.0215(2) Uani 1 1 d . . . . .
C2Y C 0.94017(14) 0.59943(14) -0.00586(8) 0.0170(3) Uani 1 1 d . . . . .
C3Y C 0.96012(15) 0.56514(15) 0.05546(8) 0.0185(3) Uani 1 1 d . . . . .
H3Y H 0.9329 0.6094 0.0935 0.022 Uiso 1 1 calc R U . . .
C4Y C 0.98047(15) 0.53332(15) -0.06115(8) 0.0185(3) Uani 1 1 d . . . . .
H4Y H 0.9673 0.5557 -0.1031 0.022 Uiso 1 1 calc R U . . .
C1Y C 0.87719(14) 0.70773(14) -0.01145(8) 0.0173(3) Uani 1 1 d . . . . .
O1Z O 0.38834(12) 0.75023(11) 0.42971(6) 0.0254(3) Uani 1 1 d . . . . .
C3Z C 0.47509(16) 0.52560(16) 0.43793(8) 0.0207(3) Uani 1 1 d . . . . .
H3Z H 0.4582 0.5425 0.3952 0.025 Uiso 1 1 calc R U . . .
O2Z O 0.3283(4) 0.7532(4) 0.5323(2) 0.0203(9) Uani 0.468(7) 1 d . . P B 1
O20W O -0.1265(5) 0.1295(6) 0.4432(2) 0.081(2) Uani 0.468(7) 1 d . . P B 1
O2ZA O 0.3771(5) 0.7891(5) 0.5364(2) 0.0320(10) Uani 0.532(7) 1 d . . P B 2
O19W O 0.1204(3) 0.7533(4) 0.53765(14) 0.0620(17) Uani 0.532(7) 1 d . . P B 2
C2Z C 0.44804(15) 0.60407(15) 0.49235(8) 0.0181(3) Uani 1 1 d . . . . .
C1Z C 0.39261(16) 0.71671(16) 0.48458(8) 0.0219(3) Uani 1 1 d . . . . .
C4Z C 0.52661(16) 0.42275(16) 0.44547(8) 0.0224(3) Uani 1 1 d . . . . .
H4Z H 0.5448 0.3701 0.4078 0.027 Uiso 1 1 calc R U . . .
N4 N -0.26322(13) -0.22430(13) 0.46124(7) 0.0220(3) Uani 1 1 d . . . . .
C18 C -0.10780(15) -0.23654(15) 0.37926(7) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.13182(13) -0.10818(13) 0.36091(7) 0.0213(3) Uani 1 1 d . . . . .
C22 C -0.31265(15) -0.12074(16) 0.46150(8) 0.0219(3) Uani 1 1 d . . . . .
H22 H -0.3426 -0.1017 0.4215 0.026 Uiso 1 1 calc R U . . .
C23 C -0.31967(15) -0.04308(16) 0.51921(8) 0.0217(3) Uani 1 1 d . . . . .
H23 H -0.3552 0.0288 0.5192 0.026 Uiso 1 1 calc R U . . .
C16 C 0.03209(16) -0.06843(16) 0.33810(8) 0.0231(3) Uani 1 1 d . . . . .
H16 H 0.0457 0.0033 0.3158 0.028 Uiso 1 1 calc R U . . .
C24 C -0.27465(14) -0.07027(15) 0.57743(8) 0.0169(3) Uani 1 1 d . . . . .
C21 C -0.23815(16) -0.29633(16) 0.39761(8) 0.0238(4) Uani 1 1 d . . . . .
H21A H -0.3008 -0.2926 0.3633 0.029 Uiso 1 1 calc R U . . .
H21B H -0.2438 -0.3863 0.4021 0.029 Uiso 1 1 calc R U . . .
C20 C 0.11428(17) -0.21520(16) 0.38892(8) 0.0241(4) Uani 1 1 d . . . . .
H20 H 0.1847 -0.2451 0.4022 0.029 Uiso 1 1 calc R U . . .
C25 C -0.23207(16) -0.18046(16) 0.57680(9) 0.0239(4) Uani 1 1 d . . . . .
H25 H -0.2069 -0.2036 0.6167 0.029 Uiso 1 1 calc R U . . .
C17 C -0.08827(16) -0.13168(17) 0.34723(8) 0.0232(3) Uani 1 1 d . . . . .
H17 H -0.1579 -0.1034 0.3316 0.028 Uiso 1 1 calc R U . . .
C26 C -0.22612(16) -0.25674(16) 0.51847(9) 0.0239(4) Uani 1 1 d . . . . .
H26 H -0.1961 -0.3321 0.5181 0.029 Uiso 1 1 calc R U . . .
C19 C -0.00538(17) -0.28038(16) 0.39812(9) 0.0252(4) Uani 1 1 d . . . . .
H19 H -0.0177 -0.3557 0.4175 0.030 Uiso 1 1 calc R U . . .
N2 N 0.34815(13) 0.08409(13) 0.13447(6) 0.0184(3) Uani 1 1 d . . . . .
N1 N 0.76830(12) 0.20503(13) 0.06303(7) 0.0190(3) Uani 1 1 d . . . . .
C9 C 0.59680(14) 0.20629(14) 0.13606(7) 0.0153(3) Uani 1 1 d . . . . .
C11 C 0.43731(16) 0.03444(15) 0.16093(8) 0.0198(3) Uani 1 1 d . . . . .
H11 H 0.4134 -0.0422 0.1788 0.024 Uiso 1 1 calc R U . . .
C7 C 0.37952(16) 0.19758(15) 0.11233(8) 0.0196(3) Uani 1 1 d . . . . .
H7 H 0.3159 0.2340 0.0964 0.024 Uiso 1 1 calc R U . . .
C1 C 0.74458(15) 0.25368(15) 0.00839(8) 0.0201(3) Uani 1 1 d . . . . .
H1 H 0.7196 0.3323 0.0125 0.024 Uiso 1 1 calc R U . . .
C3 C 0.79216(13) 0.07521(14) -0.05872(7) 0.0146(3) Uani 1 1 d . . . . .
C5 C 0.81252(15) 0.09745(15) 0.05817(8) 0.0196(3) Uani 1 1 d . . . . .
H5 H 0.8348 0.0674 0.0966 0.024 Uiso 1 1 calc R U . . .
C4 C 0.82501(15) 0.03186(15) -0.00252(8) 0.0196(3) Uani 1 1 d . . . . .
H4 H 0.8562 -0.0432 -0.0059 0.024 Uiso 1 1 calc R U . . .
C10 C 0.56221(16) 0.09468(15) 0.16195(8) 0.0197(3) Uani 1 1 d . . . . .
H10 H 0.6244 0.0596 0.1804 0.024 Uiso 1 1 calc R U . . .
C6 C 0.73392(15) 0.26332(15) 0.12821(8) 0.0194(3) Uani 1 1 d . . . . .
H6A H 0.7477 0.3564 0.1303 0.023 Uiso 1 1 calc R U . . .
H6B H 0.7863 0.2452 0.1636 0.023 Uiso 1 1 calc R U . . .
C8 C 0.50366(16) 0.25954(15) 0.11301(8) 0.0201(3) Uani 1 1 d . . . . .
H8 H 0.5257 0.3390 0.0976 0.024 Uiso 1 1 calc R U . . .
C2 C 0.75638(15) 0.19010(15) -0.05276(8) 0.0198(3) Uani 1 1 d . . . . .
H2 H 0.7401 0.2248 -0.0908 0.024 Uiso 1 1 calc R U . . .
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
N2 C12 C3 106.70(12) . 2_655 ?
N3 C27 C24 106.22(12) 2_556 . ?
C7X C2X C3X 119.12(14) . . ?
C7X C2X C1X 120.44(14) . . ?
C3X C2X C1X 120.43(14) . . ?
C3X C4X C5X 120.47(15) . . ?
O3X C8X O4X 124.52(15) . . ?
O3X C8X C5X 118.14(14) . . ?
O4X C8X C5X 117.33(14) . . ?
C7X C6X C5X 120.31(15) . . ?
C6X C5X C4X 119.23(15) . . ?
C6X C5X C8X 120.81(14) . . ?
C4X C5X C8X 119.95(14) . . ?
C6X C7X C2X 120.44(15) . . ?
O2X C1X O1X 123.97(15) . . ?
O2X C1X C2X 118.58(14) . . ?
O1X C1X C2X 117.45(14) . . ?
C4X C3X C2X 120.41(15) . . ?
C4Y C2Y C3Y 119.00(15) . . ?
C4Y C2Y C1Y 120.88(14) . . ?
C3Y C2Y C1Y 120.11(14) . . ?
C4Y C3Y C2Y 120.49(15) 2_765 . ?
C3Y C4Y C2Y 120.50(15) 2_765 . ?
O1Y C1Y O2Y 124.27(14) . . ?
O1Y C1Y C2Y 118.97(14) . . ?
O2Y C1Y C2Y 116.76(14) . . ?
C4Z C3Z C2Z 120.56(15) . . ?
C3Z C2Z C4Z 118.68(15) . 2_666 ?
C3Z C2Z C1Z 120.90(14) . . ?
C4Z C2Z C1Z 120.43(15) 2_666 . ?
O1Z C1Z O2ZA 121.3(2) . . ?
O1Z C1Z O2Z 123.2(3) . . ?
O1Z C1Z C2Z 119.27(15) . . ?
O2ZA C1Z C2Z 117.7(2) . . ?
O2Z C1Z C2Z 115.7(3) . . ?
C3Z C4Z C2Z 120.76(16) . 2_666 ?
C22 N4 C26 120.49(15) . . ?
C22 N4 C21 119.74(14) . . ?
C26 N4 C21 119.52(14) . . ?
C19 C18 C17 119.04(16) . . ?
C19 C18 C21 120.47(15) . . ?
C17 C18 C21 120.35(15) . . ?
C20 N3 C16 120.67(15) . . ?
C20 N3 C27 119.56(14) . 2_556 ?
C16 N3 C27 119.45(14) . 2_556 ?
N4 C22 C23 120.45(15) . . ?
C22 C23 C24 119.69(15) . . ?
N3 C16 C17 120.16(16) . . ?
C25 C24 C23 118.98(15) . . ?
C25 C24 C27 120.97(15) . . ?
C23 C24 C27 119.77(14) . . ?
N4 C21 C18 107.76(13) . . ?
N3 C20 C19 119.96(16) . . ?
C26 C25 C24 120.09(16) . . ?
C16 C17 C18 119.82(16) . . ?
N4 C26 C25 120.03(15) . . ?
C20 C19 C18 120.09(16) . . ?
C11 N2 C7 120.72(14) . . ?
C11 N2 C12 119.34(13) . . ?
C7 N2 C12 119.73(13) . . ?
C5 N1 C1 120.42(14) . . ?
C5 N1 C6 119.71(13) . . ?
C1 N1 C6 119.61(13) . . ?
C10 C9 C8 118.92(14) . . ?
C10 C9 C6 120.18(14) . . ?
C8 C9 C6 120.72(14) . . ?
N2 C11 C10 120.31(14) . . ?
N2 C7 C8 119.83(15) . . ?
N1 C1 C2 120.55(15) . . ?
C2 C3 C4 118.81(14) . . ?
C2 C3 C12 120.84(14) . 2_655 ?
C4 C3 C12 120.10(14) . 2_655 ?
N1 C5 C4 120.01(15) . . ?
C5 C4 C3 120.13(14) . . ?
C11 C10 C9 119.80(15) . . ?
N1 C6 C9 107.40(12) . . ?
C7 C8 C9 120.17(14) . . ?
C1 C2 C3 119.72(15) . . ?
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
C12 N2 1.497(2) . ?
C12 C3 1.509(2) 2_655 ?
C27 N3 1.495(2) 2_556 ?
C27 C24 1.507(2) . ?
O2X C1X 1.250(2) . ?
O1X C1X 1.267(2) . ?
O3X C8X 1.252(2) . ?
O4X C8X 1.261(2) . ?
C2X C7X 1.396(2) . ?
C2X C3X 1.399(2) . ?
C2X C1X 1.512(2) . ?
C4X C3X 1.385(2) . ?
C4X C5X 1.397(2) . ?
C8X C5X 1.515(2) . ?
C6X C7X 1.389(2) . ?
C6X C5X 1.396(2) . ?
O2Y C1Y 1.274(2) . ?
O1Y C1Y 1.246(2) . ?
C2Y C4Y 1.393(2) . ?
C2Y C3Y 1.399(2) . ?
C2Y C1Y 1.511(2) . ?
C3Y C4Y 1.391(2) 2_765 ?
C4Y C3Y 1.391(2) 2_765 ?
O1Z C1Z 1.243(2) . ?
C3Z C4Z 1.389(2) . ?
C3Z C2Z 1.391(2) . ?
O2Z C1Z 1.286(5) . ?
O2ZA C1Z 1.274(5) . ?
C2Z C4Z 1.395(2) 2_666 ?
C2Z C1Z 1.513(2) . ?
C4Z C2Z 1.395(2) 2_666 ?
N4 C22 1.356(2) . ?
N4 C26 1.362(2) . ?
N4 C21 1.495(2) . ?
C18 C19 1.381(2) . ?
C18 C17 1.382(2) . ?
C18 C21 1.509(2) . ?
N3 C20 1.356(2) . ?
N3 C16 1.360(2) . ?
N3 C27 1.495(2) 2_556 ?
C22 C23 1.375(2) . ?
C23 C24 1.388(2) . ?
C16 C17 1.374(2) . ?
C24 C25 1.382(2) . ?
C20 C19 1.375(3) . ?
C25 C26 1.376(3) . ?
N2 C11 1.357(2) . ?
N2 C7 1.359(2) . ?
N1 C5 1.358(2) . ?
N1 C1 1.359(2) . ?
N1 C6 1.495(2) . ?
C9 C10 1.381(2) . ?
C9 C8 1.388(2) . ?
C9 C6 1.511(2) . ?
C11 C10 1.377(2) . ?
C7 C8 1.375(2) . ?
C1 C2 1.375(2) . ?
C3 C2 1.385(2) . ?
C3 C4 1.386(2) . ?
C3 C12 1.509(2) 2_655 ?
C5 C4 1.377(2) . ?
