#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:45:41 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241821.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_7241821
loop_
_publ_author_name
'Butkiewicz, Helena'
'Kosiorek, Sandra'
'Sashuk, Volodymyr'
'Danylyuk, Oksana'
_publ_section_title
;
 Unveiling the structural features of the host--guest complexes of
 carboxylated pillar[5]arene with viologen derivatives
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1075
_journal_page_last               1082
_journal_paper_doi               10.1039/D0CE01579B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C55 H48 O30, C14 H18 N2, 6.5 (H2 O)'
_chemical_formula_sum            'C69 H79 N2 O36.5'
_chemical_formula_weight         1520.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-10-23 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.883(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8515(14)
_cell_length_b                   12.3750(6)
_cell_length_c                   27.435(2)
_cell_measurement_reflns_used    6120
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      67.5150
_cell_measurement_theta_min      3.2990
_cell_volume                     6834.9(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43895
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.804
_diffrn_reflns_theta_min         3.296
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       longitudinal_block
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         12194
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0716
_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)+(0.1322P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6852
_reflns_number_total             12194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01579b1.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7241819--7241822.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C69 H79 N2 O36.50'
_cod_database_code               7241821
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.496
_oxdiff_exptl_absorpt_empirical_full_max 2.296
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1W O -0.27551(16) 0.5947(3) 0.19870(12) 0.0335(7) Uani 1 1 d D . . . .
H1W1 H -0.284(3) 0.592(5) 0.1621(7) 0.050 Uiso 1 1 d D U . . .
H1W2 H -0.317(3) 0.545(5) 0.200(2) 0.050 Uiso 1 1 d . U . . .
O3W O 0.37250(19) 1.0636(3) 0.55363(14) 0.0463(8) Uani 1 1 d . . . . .
O2W O 0.3722(2) 0.8213(3) 0.67170(16) 0.0532(9) Uani 1 1 d . . . . .
O4W O 0.3653(5) 0.6667(8) 0.5958(4) 0.075(3) Uiso 0.541(10) 1 d . . P A 1
O6W O 0.5329(6) 0.7655(9) 0.5364(5) 0.093(4) Uiso 0.541(10) 1 d . . P A 1
O7W O 0.3988(5) 0.7296(7) 0.5156(4) 0.073(3) Uiso 0.541(10) 1 d . . P A 1
O6W2 O 0.5278(10) 0.8166(16) 0.5008(9) 0.142(7) Uiso 0.459(10) 1 d . . P A 2
O7W2 O 0.4825(11) 0.6909(18) 0.5491(10) 0.167(9) Uiso 0.459(10) 1 d . . P A 2
O4W2 O 0.4180(12) 0.6765(17) 0.6116(9) 0.152(8) Uiso 0.459(10) 1 d . . P A 2
O6C O 0.4956(5) 0.6247(11) 0.4532(5) 0.119(5) Uiso 0.63(2) 1 d D . P B 1
O6C2 O 0.4873(7) 0.5646(12) 0.4743(6) 0.068(6) Uiso 0.37(2) 1 d . . P B 2
O5W O 0.4863(5) 0.7729(8) 0.3924(4) 0.075(3) Uiso 0.5 1 d . . P C 2
O6D O 0.4313(4) 0.9743(10) 0.4598(4) 0.064(4) Uiso 0.53(2) 1 d D . P D 1
O6D2 O 0.4179(6) 1.0222(11) 0.4409(5) 0.065(4) Uiso 0.47(2) 1 d . . P D 2
O5C O 0.3823(3) 0.6006(4) 0.4378(2) 0.0840(16) Uani 1 1 d . . . . .
C11C C 0.4365(4) 0.5693(8) 0.4317(4) 0.093(3) Uani 1 1 d D . . . .
O4A O 0.17646(14) 0.5385(2) 0.56917(10) 0.0227(6) Uani 1 1 d . . . . .
O5A O 0.27733(15) 0.6427(2) 0.69414(12) 0.0344(7) Uani 1 1 d . . . . .
H5A H 0.3074 0.6151 0.7193 0.052 Uiso 1 1 calc R U . . .
O6A O 0.28515(18) 0.4897(3) 0.65283(13) 0.0449(8) Uani 1 1 d . . . . .
O1A O -0.04046(14) 0.6324(2) 0.38580(10) 0.0243(6) Uani 1 1 d . . . . .
O2A O -0.12152(16) 0.6766(2) 0.28599(12) 0.0395(8) Uani 1 1 d . . . . .
O3A O -0.18174(14) 0.5291(2) 0.28231(11) 0.0310(7) Uani 1 1 d . . . . .
H3A H -0.2046 0.5523 0.2528 0.047 Uiso 1 1 calc R U . . .
O4E O 0.14772(13) 0.8935(2) 0.48641(10) 0.0214(6) Uani 1 1 d . . . . .
O5E O 0.19703(14) 0.9106(2) 0.59092(11) 0.0286(6) Uani 1 1 d . . . . .
O6E O 0.29594(15) 0.9641(2) 0.59391(12) 0.0301(6) Uani 1 1 d . . . . .
H6E H 0.3083 0.9453 0.6249 0.045 Uiso 0.11(10) 1 calc R U . . .
O1E O 0.01144(13) 0.9071(2) 0.26929(10) 0.0213(5) Uani 1 1 d . . . . .
O2E O -0.05836(15) 1.0722(2) 0.29493(12) 0.0284(6) Uani 1 1 d . . . . .
O3E O -0.14513(14) 0.9631(2) 0.27539(12) 0.0304(6) Uani 1 1 d . . . . .
O4D O 0.27463(15) 0.8993(2) 0.36402(12) 0.0304(6) Uani 1 1 d . . . . .
O5D O 0.32810(18) 0.9819(3) 0.45783(14) 0.0462(8) Uani 1 1 d . . . . .
H5D H 0.3464 1.0226 0.4829 0.069 Uiso 1 1 calc R U . . .
O1D O 0.12702(18) 0.6340(3) 0.19785(15) 0.0498(9) Uani 1 1 d . . . . .
O2D O 0.0373(2) 0.4724(3) 0.16148(17) 0.0621(11) Uani 1 1 d . . . . .
O3D O -0.0308(2) 0.5821(3) 0.09864(18) 0.0657(12) Uani 1 1 d . . . . .
H3D H -0.0512 0.5257 0.0875 0.099 Uiso 1 1 calc R U . . .
O4C O 0.36766(16) 0.5282(3) 0.34326(16) 0.0459(9) Uani 1 1 d . . . . .
O1C O 0.15396(13) 0.2532(2) 0.30166(11) 0.0234(6) Uani 1 1 d . . . . .
O2C O 0.04288(14) 0.1586(2) 0.29312(11) 0.0253(6) Uani 1 1 d . . . . .
H2C H 0.0103 0.1204 0.2881 0.038 Uiso 1 1 calc R U . . .
O3C O 0.00165(18) 0.1645(3) 0.20450(13) 0.0485(9) Uani 1 1 d . . . . .
O4B O 0.32038(14) 0.3290(2) 0.49013(12) 0.0312(7) Uani 1 1 d . . . . .
O5B O 0.41075(18) 0.4318(3) 0.62169(14) 0.0446(8) Uani 1 1 d . . . . .
H5B H 0.4242 0.4040 0.6511 0.067 Uiso 1 1 calc R U . . .
O6B O 0.36739(19) 0.2671(3) 0.59592(15) 0.0485(9) Uani 1 1 d . . . . .
O1B O 0.05240(12) 0.23496(19) 0.41805(10) 0.0198(5) Uani 1 1 d . . . . .
O3B O -0.06892(14) 0.0575(2) 0.42825(11) 0.0274(6) Uani 1 1 d . . . . .
H3B H -0.1089 0.0655 0.4201 0.041 Uiso 1 1 calc R U . . .
O2B O -0.07680(14) 0.2218(2) 0.39144(11) 0.0251(6) Uani 1 1 d . . . . .
C5A C 0.08548(19) 0.4762(3) 0.49484(14) 0.0184(7) Uani 1 1 d . . . . .
C4A C 0.03050(19) 0.4976(3) 0.44853(14) 0.0187(7) Uani 1 1 d . . . . .
H4A H 0.0064 0.4405 0.4279 0.022 Uiso 1 1 calc R U . . .
C3A C 0.01106(19) 0.6039(3) 0.43262(14) 0.0179(7) Uani 1 1 d . . . . .
C2A C 0.04462(19) 0.6909(3) 0.46399(14) 0.0163(7) Uani 1 1 d . . . . .
C7A C 0.09919(19) 0.6693(3) 0.51032(14) 0.0178(7) Uani 1 1 d . . . . .
H7A H 0.1219 0.7262 0.5319 0.021 Uiso 1 1 calc R U . . .
C6A C 0.12033(18) 0.5640(3) 0.52488(14) 0.0182(7) Uani 1 1 d . . . . .
C1A C 0.02178(19) 0.8064(3) 0.44766(14) 0.0169(7) Uani 1 1 d . . . . .
H1A1 H -0.0262 0.8077 0.4298 0.020 Uiso 1 1 calc R U . . .
H1A2 H 0.0340 0.8513 0.4790 0.020 Uiso 1 1 calc R U . . .
C5E C 0.05238(18) 0.8515(3) 0.41144(14) 0.0166(7) Uani 1 1 d . . . . .
C4E C 0.01685(19) 0.8556(3) 0.35715(14) 0.0179(7) Uani 1 1 d . . . . .
H4E H -0.0267 0.8304 0.3429 0.022 Uiso 1 1 calc R U . . .
C3E C 0.04554(19) 0.8972(3) 0.32333(14) 0.0169(7) Uani 1 1 d . . . . .
C2E C 0.11204(19) 0.9291(3) 0.34375(14) 0.0170(7) Uani 1 1 d . . . . .
C7E C 0.14747(19) 0.9273(3) 0.39804(14) 0.0181(7) Uani 1 1 d . . . . .
H7E H 0.1915 0.9503 0.4121 0.022 Uiso 1 1 calc R U . . .
C6E C 0.11738(19) 0.8911(3) 0.43175(14) 0.0181(7) Uani 1 1 d . . . . .
C1E C 0.1448(2) 0.9619(3) 0.30640(15) 0.0190(7) Uani 1 1 d . . . . .
H1E1 H 0.1789 1.0154 0.3233 0.023 Uiso 1 1 calc R U . . .
H1E2 H 0.1120 0.9940 0.2747 0.023 Uiso 1 1 calc R U . . .
C5D C 0.1754(2) 0.8638(3) 0.29160(15) 0.0194(7) Uani 1 1 d . . . . .
C4D C 0.1375(2) 0.8006(3) 0.24843(16) 0.0236(8) Uani 1 1 d . . . . .
H4D H 0.0947 0.8220 0.2269 0.028 Uiso 1 1 calc R U . . .
C3D C 0.1635(2) 0.7054(3) 0.23728(17) 0.0280(9) Uani 1 1 d . . . . .
C2D C 0.2281(2) 0.6741(3) 0.26665(16) 0.0237(8) Uani 1 1 d . . . . .
C7D C 0.2666(2) 0.7395(3) 0.30908(16) 0.0239(8) Uani 1 1 d . . . . .
H7D H 0.3103 0.7201 0.3293 0.029 Uiso 1 1 calc R U . . .
C6D C 0.2406(2) 0.8327(3) 0.32145(15) 0.0218(8) Uani 1 1 d . . . . .
C1D C 0.2572(2) 0.5714(3) 0.25378(17) 0.0271(9) Uani 1 1 d . . . . .
H1D1 H 0.2308 0.5502 0.2176 0.033 Uiso 1 1 calc R U . . .
H1D2 H 0.3019 0.5861 0.2563 0.033 Uiso 1 1 calc R U . . .
C5C C 0.2592(2) 0.4796(3) 0.29034(16) 0.0238(8) Uani 1 1 d . . . . .
C4C C 0.2046(2) 0.4114(3) 0.27862(16) 0.0215(8) Uani 1 1 d . . . . .
H4C H 0.1666 0.4236 0.2484 0.026 Uiso 1 1 calc R U . . .
C3C C 0.20628(19) 0.3246(3) 0.31192(15) 0.0200(8) Uani 1 1 d . . . . .
C2C C 0.2618(2) 0.3067(3) 0.35859(16) 0.0217(8) Uani 1 1 d . . . . .
C7C C 0.3160(2) 0.3753(3) 0.37016(18) 0.0267(9) Uani 1 1 d . . . . .
H7C H 0.3535 0.3646 0.4010 0.032 Uiso 1 1 calc R U . . .
C6C C 0.3152(2) 0.4602(3) 0.33627(18) 0.0286(9) Uani 1 1 d . . . . .
C1C C 0.2647(2) 0.2142(3) 0.39609(16) 0.0226(8) Uani 1 1 d . . . . .
H1C1 H 0.2465 0.1494 0.3757 0.027 Uiso 1 1 calc R U . . .
H1C2 H 0.3106 0.1998 0.4188 0.027 Uiso 1 1 calc R U . . .
C5B C 0.22604(19) 0.2405(3) 0.42978(15) 0.0190(7) Uani 1 1 d . . . . .
C4B C 0.15976(19) 0.2116(3) 0.41370(14) 0.0183(7) Uani 1 1 d . . . . .
H4B H 0.1406 0.1663 0.3847 0.022 Uiso 1 1 calc R U . . .
C3B C 0.12151(18) 0.2494(3) 0.44045(14) 0.0168(7) Uani 1 1 d . . . . .
C2B C 0.14840(19) 0.3138(3) 0.48577(14) 0.0189(7) Uani 1 1 d . . . . .
C7B C 0.2162(2) 0.3381(3) 0.50383(15) 0.0234(8) Uani 1 1 d . . . . .
H7B H 0.2361 0.3781 0.5347 0.028 Uiso 1 1 calc R U . . .
C6B C 0.25419(19) 0.3036(3) 0.47641(15) 0.0210(8) Uani 1 1 d . . . . .
C1B C 0.1059(2) 0.3607(3) 0.51215(15) 0.0227(8) Uani 1 1 d . . . . .
H1B1 H 0.1302 0.3590 0.5502 0.027 Uiso 1 1 calc R U . . .
H1B2 H 0.0664 0.3166 0.5038 0.027 Uiso 1 1 calc R U . . .
C11A C 0.2050(2) 0.6242(3) 0.60569(16) 0.0261(8) Uani 1 1 d . . . . .
H11A H 0.1717 0.6567 0.6164 0.031 Uiso 1 1 calc R U . . .
H11B H 0.2223 0.6796 0.5895 0.031 Uiso 1 1 calc R U . . .
C12A C 0.2599(2) 0.5767(3) 0.65276(17) 0.0278(9) Uani 1 1 d . . . . .
C8A C -0.0898(2) 0.5552(3) 0.36023(15) 0.0233(8) Uani 1 1 d . . . . .
H8A1 H -0.1169 0.5431 0.3805 0.028 Uiso 1 1 calc R U . . .
H8A2 H -0.0693 0.4872 0.3576 0.028 Uiso 1 1 calc R U . . .
C9A C -0.13257(19) 0.5955(3) 0.30570(15) 0.0227(8) Uani 1 1 d . . . . .
C10E C 0.2119(2) 0.9387(3) 0.50941(15) 0.0232(8) Uani 1 1 d . . . . .
H10A H 0.2111 1.0125 0.4972 0.028 Uiso 1 1 calc R U . . .
H10B H 0.2425 0.8975 0.4988 0.028 Uiso 1 1 calc R U . . .
C11E C 0.2352(2) 0.9374(3) 0.56918(16) 0.0238(8) Uani 1 1 d . . . . .
C8E C -0.0589(2) 0.9024(3) 0.25043(15) 0.0220(8) Uani 1 1 d . . . . .
H8E1 H -0.0719 0.8309 0.2572 0.026 Uiso 1 1 calc R U . . .
H8E2 H -0.0773 0.9133 0.2124 0.026 Uiso 1 1 calc R U . . .
C9E C -0.0890(2) 0.9866(3) 0.27588(15) 0.0231(8) Uani 1 1 d . . . . .
C10D C 0.3433(2) 0.8837(4) 0.3899(2) 0.0422(11) Uani 1 1 d . . . . .
H10C H 0.3651 0.8986 0.3658 0.051 Uiso 1 1 calc R U . . .
H10D H 0.3525 0.8093 0.4016 0.051 Uiso 1 1 calc R U . . .
C11D C 0.3688(2) 0.9575(5) 0.4359(2) 0.0521(14) Uani 1 1 d D . . . .
C8D C 0.0610(3) 0.6628(5) 0.1631(3) 0.0658(19) Uani 1 1 d . . . . .
H8D1 H 0.0622 0.7067 0.1342 0.079 Uiso 1 1 calc R U . . .
H8D2 H 0.0397 0.7042 0.1822 0.079 Uiso 1 1 calc R U . . .
C9D C 0.0232(3) 0.5616(5) 0.1421(2) 0.0477(12) Uani 1 1 d . . . . .
C10C C 0.4284(3) 0.5132(5) 0.3861(3) 0.0637(18) Uani 1 1 d . . . . .
H10E H 0.4336 0.4367 0.3945 0.076 Uiso 1 1 calc R U . . .
H10F H 0.4639 0.5340 0.3750 0.076 Uiso 1 1 calc R U . . .
C8C C 0.1010(2) 0.2585(3) 0.25052(16) 0.0237(8) Uani 1 1 d . . . . .
H8C1 H 0.1171 0.2353 0.2239 0.028 Uiso 1 1 calc R U . . .
H8C2 H 0.0858 0.3325 0.2428 0.028 Uiso 1 1 calc R U . . .
C9C C 0.0439(2) 0.1873(3) 0.24831(17) 0.0280(9) Uani 1 1 d . . . . .
C10B C 0.3500(2) 0.4076(4) 0.53093(18) 0.0379(11) Uani 1 1 d . . . . .
H10G H 0.3174 0.4627 0.5285 0.045 Uiso 1 1 calc R U . . .
H10H H 0.3865 0.4423 0.5253 0.045 Uiso 1 1 calc R U . . .
C11B C 0.3754(2) 0.3592(4) 0.58544(19) 0.0358(10) Uani 1 1 d . . . . .
C8B C 0.02907(19) 0.1327(3) 0.42676(16) 0.0216(8) Uani 1 1 d . . . . .
H8B1 H 0.0514 0.1116 0.4635 0.026 Uiso 1 1 calc R U . . .
H8B2 H 0.0376 0.0782 0.4048 0.026 Uiso 1 1 calc R U . . .
C9B C -0.04457(19) 0.1436(3) 0.41263(15) 0.0209(8) Uani 1 1 d . . . . .
N1P N 0.1319(2) 0.5687(3) 0.35740(18) 0.0433(11) Uani 1 1 d . . . . .
N2P N -0.1708(3) 0.3097(3) 0.21583(18) 0.0490(11) Uani 1 1 d . . . . .
C1P C 0.0807(3) 0.6228(4) 0.3190(3) 0.0592(18) Uani 1 1 d . . . . .
H1P H 0.0859 0.6957 0.3135 0.071 Uiso 1 1 calc R U . . .
C2P C 0.0225(3) 0.5731(4) 0.2888(3) 0.0585(18) Uani 1 1 d . . . . .
H2P H -0.0111 0.6117 0.2630 0.070 Uiso 1 1 calc R U . . .
C3P C 0.0139(3) 0.4640(4) 0.2969(2) 0.0405(12) Uani 1 1 d . . . . .
C4P C 0.0657(2) 0.4102(3) 0.33686(18) 0.0332(10) Uani 1 1 d . . . . .
H4P H 0.0607 0.3379 0.3438 0.040 Uiso 1 1 calc R U . . .
C5P C 0.1235(3) 0.4623(3) 0.3657(2) 0.0372(11) Uani 1 1 d . . . . .
H5P H 0.1577 0.4246 0.3915 0.045 Uiso 1 1 calc R U . . .
C6P C -0.0492(3) 0.4072(4) 0.2670(2) 0.0395(11) Uani 1 1 d . . . . .
C7P C -0.0879(3) 0.4304(5) 0.2142(2) 0.0576(17) Uani 1 1 d . . . . .
H7P H -0.0729 0.4794 0.1957 0.069 Uiso 1 1 calc R U . . .
C8P C -0.1483(3) 0.3809(5) 0.1897(2) 0.0582(15) Uani 1 1 d . . . . .
H8P H -0.1741 0.3967 0.1546 0.070 Uiso 1 1 calc R U . . .
C9P C -0.1333(3) 0.2832(4) 0.2659(2) 0.0399(11) Uani 1 1 d . . . . .
H9P H -0.1491 0.2327 0.2832 0.048 Uiso 1 1 calc R U . . .
C10P C -0.0731(3) 0.3283(3) 0.29174(19) 0.0373(11) Uani 1 1 d . . . . .
H10P H -0.0473 0.3069 0.3261 0.045 Uiso 1 1 calc R U . . .
C13P C 0.1985(3) 0.6192(4) 0.3899(3) 0.0586(17) Uani 1 1 d . . . . .
H13A H 0.2335 0.5739 0.3876 0.070 Uiso 1 1 calc R U . . .
H13B H 0.2014 0.6891 0.3749 0.070 Uiso 1 1 calc R U . . .
C12P C -0.2849(4) 0.3062(5) 0.1413(3) 0.0618(16) Uani 1 1 d . . . . .
H12A H -0.2907 0.3817 0.1463 0.093 Uiso 1 1 calc R U . . .
H12B H -0.3270 0.2701 0.1303 0.093 Uiso 1 1 calc R U . . .
H12C H -0.2671 0.2976 0.1146 0.093 Uiso 1 1 calc R U . . .
C11P C -0.2388(4) 0.2591(5) 0.1911(3) 0.0655(18) Uani 1 1 d . . . . .
H11C H -0.2332 0.1833 0.1850 0.079 Uiso 1 1 calc R U . . .
H11D H -0.2595 0.2628 0.2166 0.079 Uiso 1 1 calc R U . . .
C14P C 0.2096(3) 0.6338(4) 0.4469(3) 0.0592(16) Uani 1 1 d . . . . .
H14A H 0.1754 0.6791 0.4495 0.089 Uiso 1 1 calc R U . . .
H14B H 0.2521 0.6669 0.4653 0.089 Uiso 1 1 calc R U . . .
H14C H 0.2085 0.5646 0.4624 0.089 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
O6C2 C11C O5C 114.0(10) . . ?
O5C C11C O6C 122.7(9) . . ?
O6C2 C11C C10C 124.9(10) . . ?
O5C C11C C10C 117.3(7) . . ?
O6C C11C C10C 113.9(9) . . ?
C6A O4A C11A 116.3(3) . . ?
C3A O1A C8A 118.6(3) . . ?
C6E O4E C10E 117.8(3) . . ?
C3E O1E C8E 116.3(3) . . ?
C6D O4D C10D 117.5(3) . . ?
C3D O1D C8D 119.1(4) . . ?
C6C O4C C10C 120.2(4) . . ?
C3C O1C C8C 117.3(3) . . ?
C6B O4B C10B 118.3(3) . . ?
C3B O1B C8B 115.9(3) . . ?
C4A C5A C6A 117.9(3) . . ?
C4A C5A C1B 120.6(3) . . ?
C6A C5A C1B 121.4(3) . . ?
C5A C4A C3A 120.9(3) . . ?
O1A C3A C2A 114.8(3) . . ?
O1A C3A C4A 124.6(3) . . ?
C2A C3A C4A 120.7(3) . . ?
C7A C2A C3A 118.3(3) . . ?
C7A C2A C1A 121.1(3) . . ?
C3A C2A C1A 120.6(3) . . ?
C6A C7A C2A 121.0(3) . . ?
O4A C6A C7A 123.2(3) . . ?
O4A C6A C5A 115.7(3) . . ?
C7A C6A C5A 121.1(3) . . ?
C5E C1A C2A 111.3(3) . . ?
C4E C5E C6E 118.2(3) . . ?
C4E C5E C1A 121.0(3) . . ?
C6E C5E C1A 120.7(3) . . ?
C5E C4E C3E 121.0(3) . . ?
O1E C3E C2E 116.7(3) . . ?
O1E C3E C4E 123.3(3) . . ?
C2E C3E C4E 120.1(3) . . ?
C7E C2E C3E 119.1(3) . . ?
C7E C2E C1E 121.2(3) . . ?
C3E C2E C1E 119.7(3) . . ?
C2E C7E C6E 120.3(3) . . ?
O4E C6E C5E 115.1(3) . . ?
O4E C6E C7E 123.9(3) . . ?
C5E C6E C7E 121.0(3) . . ?
C2E C1E C5D 109.9(3) . . ?
C4D C5D C6D 118.6(3) . . ?
C4D C5D C1E 120.0(4) . . ?
C6D C5D C1E 121.4(3) . . ?
C5D C4D C3D 120.3(4) . . ?
C2D C3D O1D 115.1(4) . . ?
C2D C3D C4D 121.4(4) . . ?
O1D C3D C4D 123.4(4) . . ?
C3D C2D C7D 118.1(3) . . ?
C3D C2D C1D 121.5(4) . . ?
C7D C2D C1D 120.4(4) . . ?
C6D C7D C2D 121.0(4) . . ?
C7D C6D O4D 124.4(4) . . ?
C7D C6D C5D 120.6(4) . . ?
O4D C6D C5D 114.9(3) . . ?
C5C C1D C2D 112.5(3) . . ?
C4C C5C C6C 118.5(4) . . ?
C4C C5C C1D 120.2(4) . . ?
C6C C5C C1D 121.3(4) . . ?
C5C C4C C3C 120.7(4) . . ?
O1C C3C C2C 116.1(3) . . ?
O1C C3C C4C 123.1(4) . . ?
C2C C3C C4C 120.8(3) . . ?
C7C C2C C3C 118.1(4) . . ?
C7C C2C C1C 119.9(4) . . ?
C3C C2C C1C 122.0(3) . . ?
C2C C7C C6C 121.2(4) . . ?
O4C C6C C5C 114.4(4) . . ?
O4C C6C C7C 125.0(4) . . ?
C5C C6C C7C 120.6(4) . . ?
C5B C1C C2C 111.4(3) . . ?
C4B C5B C6B 117.5(3) . . ?
C4B C5B C1C 120.8(3) . . ?
C6B C5B C1C 121.4(3) . . ?
C5B C4B C3B 120.9(3) . . ?
C4B C3B C2B 122.0(3) . . ?
C4B C3B O1B 119.4(3) . . ?
C2B C3B O1B 118.1(3) . . ?
C3B C2B C7B 117.2(3) . . ?
C3B C2B C1B 121.7(3) . . ?
C7B C2B C1B 121.0(3) . . ?
C6B C7B C2B 121.0(3) . . ?
O4B C6B C7B 124.4(3) . . ?
O4B C6B C5B 114.3(3) . . ?
C7B C6B C5B 121.2(3) . . ?
C2B C1B C5A 112.1(3) . . ?
O4A C11A C12A 107.3(3) . . ?
O6A C12A O5A 124.6(4) . . ?
O6A C12A C11A 124.2(4) . . ?
O5A C12A C11A 111.2(3) . . ?
O1A C8A C9A 109.2(3) . . ?
O2A C9A O3A 124.9(4) . . ?
O2A C9A C8A 124.4(4) . . ?
O3A C9A C8A 110.7(3) . . ?
O4E C10E C11E 109.6(3) . . ?
O5E C11E O6E 124.5(4) . . ?
O5E C11E C10E 121.1(4) . . ?
O6E C11E C10E 114.4(3) . . ?
O1E C8E C9E 113.6(3) . . ?
O2E C9E O3E 124.1(4) . . ?
O2E C9E C8E 120.7(3) . . ?
O3E C9E C8E 115.2(3) . . ?
O4D C10D C11D 108.7(4) . . ?
O6D C11D O5D 121.0(6) . . ?
O5D C11D O6D2 119.8(7) . . ?
O6D C11D C10D 120.7(6) . . ?
O5D C11D C10D 116.3(4) . . ?
O6D2 C11D C10D 119.4(6) . . ?
O1D C8D C9D 108.2(4) . . ?
O2D C9D O3D 123.4(5) . . ?
O2D C9D C8D 126.0(5) . . ?
O3D C9D C8D 110.5(5) . . ?
C11C C10C O4C 116.0(6) . . ?
O1C C8C C9C 110.7(3) . . ?
O3C C9C O2C 125.8(4) . . ?
O3C C9C C8C 117.9(4) . . ?
O2C C9C C8C 116.3(4) . . ?
O4B C10B C11B 112.7(4) . . ?
O6B C11B O5B 123.5(4) . . ?
O6B C11B C10B 125.7(4) . . ?
O5B C11B C10B 110.8(4) . . ?
O1B C8B C9B 107.1(3) . . ?
O2B C9B O3B 124.4(4) . . ?
O2B C9B C8B 124.2(3) . . ?
O3B C9B C8B 111.4(3) . . ?
C5P N1P C1P 118.5(5) . . ?
C5P N1P C13P 117.5(5) . . ?
C1P N1P C13P 124.0(4) . . ?
C9P N2P C8P 120.2(5) . . ?
C9P N2P C11P 117.6(5) . . ?
C8P N2P C11P 122.2(5) . . ?
C2P C1P N1P 122.3(4) . . ?
C1P C2P C3P 119.5(5) . . ?
C2P C3P C4P 117.9(5) . . ?
C2P C3P C6P 121.8(5) . . ?
C4P C3P C6P 120.2(4) . . ?
C5P C4P C3P 120.9(4) . . ?
N1P C5P C4P 121.0(5) . . ?
C7P C6P C10P 117.2(5) . . ?
C7P C6P C3P 122.5(5) . . ?
C10P C6P C3P 120.3(4) . . ?
C8P C7P C6P 119.8(5) . . ?
N2P C8P C7P 121.0(5) . . ?
N2P C9P C10P 121.4(5) . . ?
C9P C10P C6P 120.3(5) . . ?
C14P C13P N1P 113.2(4) . . ?
C12P C11P N2P 116.9(5) . . ?
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
O6C C11C 1.376(9) . ?
O6C2 C11C 1.261(16) . ?
O6D C11D 1.280(7) . ?
O6D2 C11D 1.302(12) . ?
O5C C11C 1.317(10) . ?
C11C C10C 1.382(12) . ?
O4A C6A 1.386(5) . ?
O4A C11A 1.425(5) . ?
O5A C12A 1.329(5) . ?
O6A C12A 1.208(5) . ?
O1A C3A 1.384(5) . ?
O1A C8A 1.407(5) . ?
O2A C9A 1.207(5) . ?
O3A C9A 1.306(5) . ?
O4E C6E 1.384(4) . ?
O4E C10E 1.411(5) . ?
O5E C11E 1.243(5) . ?
O6E C11E 1.278(5) . ?
O1E C3E 1.382(4) . ?
O1E C8E 1.420(5) . ?
O2E C9E 1.253(5) . ?
O3E C9E 1.257(5) . ?
O4D C6D 1.386(5) . ?
O4D C10D 1.401(6) . ?
O5D C11D 1.289(6) . ?
O1D C3D 1.385(5) . ?
O1D C8D 1.431(7) . ?
O2D C9D 1.211(7) . ?
O3D C9D 1.336(7) . ?
O4C C6C 1.374(5) . ?
O4C C10C 1.402(7) . ?
O1C C3C 1.384(5) . ?
O1C C8C 1.432(5) . ?
O2C C9C 1.288(5) . ?
O3C C9C 1.230(5) . ?
O4B C6B 1.382(5) . ?
O4B C10B 1.434(5) . ?
O5B C11B 1.339(6) . ?
O6B C11B 1.205(6) . ?
O1B C3B 1.403(4) . ?
O1B C8B 1.419(4) . ?
O3B C9B 1.334(5) . ?
O2B C9B 1.205(5) . ?
C5A C4A 1.393(6) . ?
C5A C6A 1.397(5) . ?
C5A C1B 1.518(5) . ?
C4A C3A 1.399(5) . ?
C3A C2A 1.395(5) . ?
C2A C7A 1.390(5) . ?
C2A C1A 1.522(5) . ?
C7A C6A 1.388(5) . ?
C1A C5E 1.504(5) . ?
C5E C4E 1.387(5) . ?
C5E C6E 1.397(5) . ?
C4E C3E 1.404(5) . ?
C3E C2E 1.396(5) . ?
C2E C7E 1.386(5) . ?
C2E C1E 1.516(5) . ?
C7E C6E 1.401(5) . ?
C1E C5D 1.516(5) . ?
C5D C4D 1.392(5) . ?
C5D C6D 1.394(6) . ?
C4D C3D 1.392(6) . ?
C3D C2D 1.381(6) . ?
C2D C7D 1.398(6) . ?
C2D C1D 1.523(5) . ?
C7D C6D 1.385(5) . ?
C1D C5C 1.506(5) . ?
C5C C4C 1.393(6) . ?
C5C C6C 1.394(6) . ?
C4C C3C 1.401(5) . ?
C3C C2C 1.398(6) . ?
C2C C7C 1.390(6) . ?
C2C C1C 1.524(5) . ?
C7C C6C 1.399(6) . ?
C1C C5B 1.510(5) . ?
C5B C4B 1.387(5) . ?
C5B C6B 1.418(5) . ?
C4B C3B 1.390(5) . ?
C3B C2B 1.399(5) . ?
C2B C7B 1.401(6) . ?
C2B C1B 1.498(5) . ?
C7B C6B 1.387(6) . ?
C11A C12A 1.500(6) . ?
C8A C9A 1.508(5) . ?
C10E C11E 1.517(5) . ?
C8E C9E 1.536(5) . ?
C10D C11D 1.482(7) . ?
C8D C9D 1.488(8) . ?
C8C C9C 1.509(6) . ?
C10B C11B 1.503(7) . ?
C8B C9B 1.508(5) . ?
N1P C5P 1.361(5) . ?
N1P C1P 1.375(8) . ?
N1P C13P 1.515(8) . ?
N2P C9P 1.337(7) . ?
N2P C8P 1.343(7) . ?
N2P C11P 1.509(8) . ?
C1P C2P 1.364(10) . ?
C2P C3P 1.393(7) . ?
C3P C4P 1.400(7) . ?
C3P C6P 1.480(8) . ?
C4P C5P 1.363(7) . ?
C6P C7P 1.393(8) . ?
C6P C10P 1.400(6) . ?
C7P C8P 1.371(9) . ?
C9P C10P 1.350(8) . ?
C13P C14P 1.497(9) . ?
C12P C11P 1.466(9) . ?
