#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:45:41 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241820.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_7241820
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 H47 O30, Mg, C11 H11 N2, 11.5 (H2 O)'
_chemical_formula_sum            'C66 H81 Mg N2 O41.5'
_chemical_formula_weight         1590.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_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                 105.0190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.5280(3)
_cell_length_b                   12.94870(10)
_cell_length_c                   33.1933(3)
_cell_measurement_reflns_used    15253
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.6030
_cell_measurement_theta_min      3.6460
_cell_volume                     14748.7(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.991
_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  0.0133
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            30850
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         6.337
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77258
_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            orange
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             6680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         12912
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1976P)²+54.7681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2833
_refine_ls_wR_factor_ref         0.2890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11653
_reflns_number_total             12912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01579b1.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7241819--7241822.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C66 H81 Mg N2 O41.50'
_cod_database_code               7241820
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
O5D O 0.07493(15) 1.2784(6) 0.28201(19) 0.074(2) Uani 0.578(6) 1 d . . P A 1
O6D O 0.1019(2) 1.3897(5) 0.3289(2) 0.0447(14) Uani 0.578(6) 1 d . . P A 1
C11D C 0.1036(2) 1.3211(5) 0.30333(19) 0.0454(16) Uani 0.578(6) 1 d . . P A 1
C10D C 0.1437(2) 1.2890(6) 0.2989(2) 0.0496(17) Uani 0.578(6) 1 d . . P A 1
H10A H 0.1576 1.3526 0.2945 0.060 Uiso 0.578(6) 1 calc R U P A 1
H10B H 0.1583 1.2591 0.3258 0.060 Uiso 0.578(6) 1 calc R U P A 1
O9W O 0.1007(7) 1.0360(16) 0.2874(6) 0.211(7) Uiso 0.578(6) 1 d . . P A 1
C11K C 0.1272(3) 1.0618(10) 0.2839(4) 0.063(3) Uani 0.422(6) 1 d . . P A 2
C10K C 0.1526(3) 1.1639(8) 0.3039(3) 0.051(2) Uani 0.422(6) 1 d . . P A 2
H10C H 0.1423 1.1971 0.3257 0.062 Uiso 0.422(6) 1 calc R U P A 2
H10D H 0.1806 1.1477 0.3153 0.062 Uiso 0.422(6) 1 calc R U P A 2
O5DK O 0.1088(3) 1.0620(7) 0.2502(3) 0.070(2) Uani 0.422(6) 1 d . . P A 2
O6DK O 0.1281(3) 0.9969(8) 0.3122(3) 0.079(3) Uani 0.422(6) 1 d . . P A 2
O9WK O 0.0905(5) 1.3860(15) 0.3166(5) 0.093(6) Uiso 0.422(6) 1 d . . P A 2
C8B C 0.10844(19) 0.6900(4) -0.01192(14) 0.0720(15) Uani 1 1 d D . . . .
H8B1 H 0.0913 0.6294 -0.0206 0.086 Uiso 0.778(6) 1 calc R U P B 1
H8B2 H 0.1356 0.6654 -0.0017 0.086 Uiso 0.778(6) 1 calc R U P B 1
H8B3 H 0.0867 0.6865 -0.0375 0.086 Uiso 0.222(6) 1 calc R U P B 2
H8B4 H 0.1167 0.6190 -0.0027 0.086 Uiso 0.222(6) 1 calc R U P B 2
O2B O 0.10192(14) 0.8565(3) -0.04496(11) 0.0595(12) Uani 0.778(6) 1 d . . P B 1
O3B O 0.10401(19) 0.7167(3) -0.08261(12) 0.0827(17) Uani 0.778(6) 1 d . . P B 1
H3B H 0.1019 0.7601 -0.1019 0.124 Uiso 0.778(6) 1 calc R U P B 1
C9B C 0.10489(17) 0.7635(4) -0.04871(15) 0.0497(13) Uani 0.778(6) 1 d D . P B 1
O8W O 0.1670(4) 0.5904(10) -0.0781(4) 0.177(4) Uiso 0.778(6) 1 d . . P B 1
O3BK O 0.1623(9) 0.700(2) -0.0394(9) 0.129(9) Uiso 0.222(6) 1 d . . P B 2
H3BK H 0.1817 0.7356 -0.0406 0.194 Uiso 0.222(6) 1 calc R U P B 2
O2BK O 0.1341(9) 0.837(2) -0.0122(9) 0.126(9) Uiso 0.222(6) 1 d . . P B 2
C9BK C 0.1412(8) 0.750(2) -0.0193(10) 0.094(9) Uiso 0.222(6) 1 d D . P B 2
O8WK O 0.1340(12) 0.514(3) -0.0865(12) 0.167(13) Uiso 0.222(6) 1 d . . P B 2
O4W O 0.0016(8) 0.493(2) 0.1495(9) 0.116(7) Uiso 0.25 1 d . . P C 1
O4WK O -0.0575(6) 0.4602(17) 0.0976(7) 0.108(6) Uiso 0.25 1 d . . P D 2
O4WL O -0.0157(6) 0.4279(17) 0.1632(7) 0.103(5) Uiso 0.25 1 d . . P E 3
O4WM O -0.0064(9) 0.475(2) 0.1274(10) 0.133(9) Uiso 0.25 1 d . . P F 4
O7W O -0.0089(4) 0.5295(10) -0.0179(4) 0.062(3) Uiso 0.25 1 d . . P G -1
O7WK O 0.0256(9) 0.548(3) -0.0403(10) 0.152(10) Uiso 0.25 1 d . . P H 2
O6W O 0.0935(3) 1.4121(6) -0.0385(3) 0.136(3) Uani 0.75 1 d . . P I 2
O7WL O 0.0449(10) 0.463(3) -0.0269(10) 0.151(9) Uiso 0.25 1 d . . P J 3
O3C O 0.2841(4) 0.8310(15) 0.0421(4) 0.233(8) Uani 0.813(16) 1 d D . P K 1
H3C H 0.2829 0.8061 0.0184 0.349 Uiso 0.813(16) 1 calc R U P K 1
O2C O 0.2206(3) 0.7565(13) 0.0358(3) 0.210(8) Uani 0.813(16) 1 d D . P K 1
O3CK O 0.2493(8) 0.7097(14) 0.0477(7) 0.073(8) Uiso 0.187(16) 1 d D . P K 2
H3CK H 0.2483 0.6952 0.0227 0.110 Uiso 0.187(16) 1 calc R U P K 2
O2CK O 0.2622(7) 0.8702(16) 0.0286(7) 0.068(7) Uiso 0.187(16) 1 d D . P K 2
C8C C 0.25243(16) 0.8527(4) 0.09307(18) 0.0709(13) Uani 1 1 d . . . . .
H8C1 H 0.2789 0.8436 0.1117 0.085 Uiso 1 1 calc R U . . .
H8C2 H 0.2464 0.9274 0.0908 0.085 Uiso 1 1 calc R U . . .
O11W O 0.1206(4) 1.2386(14) 0.3910(5) 0.296(8) Uani 1 1 d . . . . .
O5E O -0.04473(8) 1.0741(2) 0.17939(8) 0.0503(7) Uani 1 1 d . . . . .
O2W O 0.11337(10) 0.7003(2) 0.34749(9) 0.0581(7) Uani 1 1 d . . . . .
O3W O 0.10683(9) 0.5160(2) 0.39660(9) 0.0570(7) Uani 1 1 d . . . . .
O6E O -0.02805(9) 1.1124(3) 0.24754(9) 0.0589(8) Uani 1 1 d . . . . .
H6E H -0.0500 1.0868 0.2465 0.088 Uiso 1 1 calc R U . . .
C11E C -0.02149(11) 1.1078(3) 0.21041(12) 0.0467(9) Uani 1 1 d . . . . .
O1W O 0.16547(8) 0.5335(3) 0.34294(9) 0.0608(8) Uani 1 1 d . . . . .
O12W O 0.09059(13) 0.8363(4) 0.27345(14) 0.0904(12) Uani 1 1 d . . . . .
O5W O 0.2369(2) 1.0221(5) 0.41442(17) 0.128(2) Uani 1 1 d . . . . .
C9C C 0.2507(4) 0.8107(11) 0.0526(3) 0.183(6) Uani 1 1 d D . . . .
O10W O 0.2137(4) 0.5194(11) -0.0030(4) 0.254(5) Uiso 1 1 d . . . . .
Mg1 Mg 0.10620(4) 0.54266(10) 0.33586(4) 0.0447(3) Uani 1 1 d . . . . .
O4B O 0.13245(7) 0.62180(18) 0.18313(7) 0.0358(5) Uani 1 1 d . . . . .
O1A O 0.04985(7) 1.10083(19) 0.02883(7) 0.0397(5) Uani 1 1 d . . . . .
O5B O 0.09922(8) 0.5680(2) 0.27174(8) 0.0490(6) Uani 1 1 d . . . . .
O4C O 0.21543(8) 0.8872(2) 0.26900(9) 0.0485(6) Uani 1 1 d . . . . .
O6B O 0.15877(7) 0.5877(2) 0.26351(7) 0.0407(5) Uani 1 1 d . . . . .
O1D O 0.24990(7) 1.1726(2) 0.17138(9) 0.0469(6) Uani 1 1 d . . . . .
O1E O 0.12915(8) 1.3788(2) 0.11576(8) 0.0442(6) Uani 1 1 d . . . . .
O4A O 0.00028(8) 0.7895(2) 0.11749(8) 0.0469(6) Uani 1 1 d . . . . .
O2A O 0.08883(9) 1.1572(2) -0.05653(9) 0.0536(7) Uani 1 1 d . . . . .
C7B C 0.08326(9) 0.6656(2) 0.11937(10) 0.0319(6) Uani 1 1 d . . . . .
H7B H 0.0627 0.6590 0.1327 0.038 Uiso 1 1 calc R U . . .
O1B O 0.09757(11) 0.7436(3) 0.01909(9) 0.0728(11) Uani 1 1 d . . . . .
O6A O 0.04238(8) 0.8311(2) 0.19621(9) 0.0534(7) Uani 1 1 d . . . . .
N2P N 0.12882(8) 0.9853(2) 0.14073(9) 0.0386(6) Uani 1 1 d . . . . .
O1C O 0.22504(10) 0.8006(3) 0.10950(11) 0.0655(9) Uani 1 1 d . . . . .
O2D O 0.28099(9) 1.1045(2) 0.11144(10) 0.0579(7) Uani 1 1 d . . . . .
O2E O 0.19132(9) 1.4265(2) 0.09050(10) 0.0559(7) Uani 1 1 d . . . . .
C2E C 0.10452(10) 1.3196(3) 0.17106(11) 0.0377(7) Uani 1 1 d . . . . .
O3A O 0.07008(10) 1.2555(2) -0.01003(9) 0.0569(7) Uani 1 1 d . . . . .
H3A H 0.0773 1.3031 -0.0235 0.085 Uiso 1 1 calc R U . . .
O4D O 0.14596(12) 1.2216(2) 0.26861(10) 0.0667(9) Uani 1 1 d . . . . .
C6B C 0.12125(10) 0.6467(2) 0.14165(10) 0.0320(6) Uani 1 1 d . . . . .
O5A O -0.00962(9) 0.8493(3) 0.21997(10) 0.0606(8) Uani 1 1 d . . . . .
H5A H -0.0321 0.8236 0.2139 0.091 Uiso 1 1 calc R U . . .
O3E O 0.15601(10) 1.4704(2) 0.02706(9) 0.0587(7) Uani 1 1 d . . . . .
O4E O 0.02005(9) 1.1491(3) 0.16885(10) 0.0627(9) Uani 1 1 d . . . . .
C3A C 0.03651(9) 1.0214(3) 0.04946(10) 0.0357(7) Uani 1 1 d . . . . .
C7A C 0.00557(10) 0.9742(3) 0.10296(10) 0.0382(7) Uani 1 1 d . . . . .
H7A H -0.0067 0.9931 0.1241 0.046 Uiso 1 1 calc R U . . .
C5B C 0.15216(10) 0.6548(2) 0.12262(11) 0.0355(7) Uani 1 1 d . . . . .
C3E C 0.09978(10) 1.3276(3) 0.12790(11) 0.0387(7) Uani 1 1 d . . . . .
C5D C 0.17164(10) 1.2831(2) 0.21341(10) 0.0365(7) Uani 1 1 d . . . . .
C11B C 0.12380(11) 0.5875(3) 0.25040(11) 0.0379(7) Uani 1 1 d . . . . .
C4D C 0.19823(10) 1.2731(3) 0.18934(10) 0.0360(7) Uani 1 1 d . . . . .
H4D H 0.1984 1.3227 0.1683 0.043 Uiso 1 1 calc R U . . .
C8A C 0.06387(10) 1.0737(3) -0.00609(10) 0.0387(7) Uani 1 1 d . . . . .
H8A1 H 0.0434 1.0360 -0.0267 0.046 Uiso 1 1 calc R U . . .
H8A2 H 0.0867 1.0276 0.0030 0.046 Uiso 1 1 calc R U . . .
C10B C 0.10371(10) 0.6099(3) 0.20447(10) 0.0377(7) Uani 1 1 d . . . . .
H10E H 0.0862 0.5521 0.1923 0.045 Uiso 1 1 calc R U . . .
H10F H 0.0879 0.6737 0.2022 0.045 Uiso 1 1 calc R U . . .
C2A C 0.01754(9) 1.0513(3) 0.07931(11) 0.0364(7) Uani 1 1 d . . . . .
C1E C 0.13969(11) 1.3640(3) 0.20200(11) 0.0395(8) Uani 1 1 d . . . . .
H1E1 H 0.1323 1.3866 0.2274 0.047 Uiso 1 1 calc R U . . .
H1E2 H 0.1493 1.4250 0.1897 0.047 Uiso 1 1 calc R U . . .
C4A C 0.04114(9) 0.9175(3) 0.04132(10) 0.0365(7) Uani 1 1 d . . . . .
H4A H 0.0532 0.8984 0.0200 0.044 Uiso 1 1 calc R U . . .
C5C C 0.23692(9) 0.9329(3) 0.21061(13) 0.0424(8) Uani 1 1 d . . . . .
C6C C 0.21793(10) 0.8601(3) 0.22977(12) 0.0411(8) Uani 1 1 d . . . . .
C7E C 0.07776(11) 1.2604(3) 0.18526(12) 0.0441(8) Uani 1 1 d . . . . .
H7E H 0.0805 1.2537 0.2144 0.053 Uiso 1 1 calc R U . . .
C9A C 0.07520(11) 1.1686(3) -0.02586(12) 0.0464(9) Uani 1 1 d . . . . .
C5A C 0.02825(10) 0.8411(3) 0.06415(10) 0.0368(7) Uani 1 1 d . . . . .
C9E C 0.15984(13) 1.4380(3) 0.06401(13) 0.0478(9) Uani 1 1 d . . . . .
O5C O 0.21538(10) 0.9492(2) 0.34060(11) 0.0646(8) Uani 1 1 d . . . . .
H5C H 0.2151 0.9665 0.3649 0.097 Uiso 1 1 calc R U . . .
O6C O 0.18290(10) 0.8131(3) 0.35556(10) 0.0628(8) Uani 1 1 d . . . . .
C3B C 0.10531(12) 0.7017(3) 0.05860(11) 0.0440(8) Uani 1 1 d . . . . .
C2B C 0.07476(10) 0.6944(3) 0.07743(10) 0.0364(7) Uani 1 1 d . . . . .
C4E C 0.06858(10) 1.2790(3) 0.10003(11) 0.0407(8) Uani 1 1 d . . . . .
H4E H 0.0655 1.2864 0.0709 0.049 Uiso 1 1 calc R U . . .
C7D C 0.20047(11) 1.1322(3) 0.25226(11) 0.0423(8) Uani 1 1 d . . . . .
H7D H 0.2014 1.0850 0.2744 0.051 Uiso 1 1 calc R U . . .
C2D C 0.22591(10) 1.1196(3) 0.22754(11) 0.0383(7) Uani 1 1 d . . . . .
C4B C 0.14345(11) 0.6802(3) 0.08081(12) 0.0408(8) Uani 1 1 d . . . . .
H4B H 0.1638 0.6830 0.0670 0.049 Uiso 1 1 calc R U . . .
C6P C 0.15681(9) 1.0519(3) 0.07476(11) 0.0353(7) Uani 1 1 d . . . . .
O3D O 0.27826(14) 1.2607(3) 0.08379(13) 0.0836(12) Uani 1 1 d . . . . .
H3D H 0.2897 1.2308 0.0678 0.125 Uiso 1 1 calc R U . . .
C7C C 0.20429(9) 0.7677(3) 0.21008(12) 0.0406(8) Uani 1 1 d . . . . .
H7C H 0.1924 0.7182 0.2240 0.049 Uiso 1 1 calc R U . . .
C5E C 0.04201(10) 1.2200(3) 0.11423(12) 0.0408(8) Uani 1 1 d . . . . .
C1C C 0.19391(10) 0.6454(3) 0.14852(13) 0.0437(8) Uani 1 1 d . . . . .
H1C1 H 0.2108 0.6259 0.1303 0.052 Uiso 1 1 calc R U . . .
H1C2 H 0.1957 0.5905 0.1697 0.052 Uiso 1 1 calc R U . . .
C6A C 0.01143(10) 0.8709(3) 0.09586(10) 0.0388(7) Uani 1 1 d . . . . .
C2C C 0.20787(10) 0.7472(3) 0.17018(13) 0.0435(8) Uani 1 1 d . . . . .
C11A C 0.00628(11) 0.8324(3) 0.19044(12) 0.0461(9) Uani 1 1 d . . . . .
C10C C 0.19573(11) 0.8191(3) 0.28983(12) 0.0471(9) Uani 1 1 d . . . . .
H10G H 0.2081 0.7501 0.2926 0.056 Uiso 1 1 calc R U . . .
H10H H 0.1682 0.8116 0.2738 0.056 Uiso 1 1 calc R U . . .
C3C C 0.22456(11) 0.8222(3) 0.14982(14) 0.0485(9) Uani 1 1 d . . . . .
C3D C 0.22467(10) 1.1908(3) 0.19580(11) 0.0392(7) Uani 1 1 d . . . . .
C11C C 0.19773(12) 0.8623(3) 0.33152(14) 0.0516(9) Uani 1 1 d . . . . .
C4C C 0.23928(10) 0.9137(3) 0.17044(13) 0.0447(8) Uani 1 1 d . . . . .
H4C H 0.2511 0.9634 0.1565 0.054 Uiso 1 1 calc R U . . .
C1B C 0.03398(11) 0.7285(3) 0.05502(10) 0.0407(8) Uani 1 1 d . . . . .
H1B1 H 0.0298 0.7186 0.0246 0.049 Uiso 1 1 calc R U . . .
H1B2 H 0.0147 0.6857 0.0643 0.049 Uiso 1 1 calc R U . . .
C3P C 0.17112(10) 1.0905(3) 0.03939(12) 0.0458(8) Uani 1 1 d . . . . .
C1A C 0.00879(10) 1.1647(3) 0.08462(12) 0.0423(8) Uani 1 1 d . . . . .
H1A1 H 0.0031 1.1991 0.0571 0.051 Uiso 1 1 calc R U . . .
H1A2 H -0.0148 1.1701 0.0952 0.051 Uiso 1 1 calc R U . . .
C8P C 0.13369(15) 0.9185(3) 0.11160(15) 0.0571(10) Uani 1 1 d . . . . .
H8P H 0.1275 0.8478 0.1138 0.068 Uiso 1 1 calc R U . . .
C8D C 0.25187(13) 1.2439(3) 0.14050(13) 0.0503(9) Uani 1 1 d . . . . .
H8D1 H 0.2663 1.3060 0.1535 0.060 Uiso 1 1 calc R U . . .
H8D2 H 0.2252 1.2654 0.1253 0.060 Uiso 1 1 calc R U . . .
C6D C 0.17343(12) 1.2127(3) 0.24547(11) 0.0424(8) Uani 1 1 d . . . . .
C10P C 0.15125(14) 1.1191(3) 0.10544(16) 0.0588(11) Uani 1 1 d . . . . .
H10P H 0.1571 1.1904 0.1039 0.071 Uiso 1 1 calc R U . . .
C8E C 0.12194(12) 1.4119(3) 0.07381(11) 0.0458(8) Uani 1 1 d . . . . .
H8E1 H 0.1048 1.4733 0.0694 0.055 Uiso 1 1 calc R U . . .
H8E2 H 0.1085 1.3564 0.0549 0.055 Uiso 1 1 calc R U . . .
N1P N 0.19704(12) 1.1714(3) -0.02562(15) 0.0679(10) Uani 1 1 d . . . . .
C10A C -0.02025(11) 0.8110(3) 0.14791(12) 0.0479(9) Uani 1 1 d . . . . .
H10I H -0.0371 0.7513 0.1498 0.057 Uiso 1 1 calc R U . . .
H10J H -0.0373 0.8716 0.1388 0.057 Uiso 1 1 calc R U . . .
C6E C 0.04722(11) 1.2111(3) 0.15728(12) 0.0453(9) Uani 1 1 d . . . . .
C7P C 0.14736(15) 0.9500(3) 0.07889(14) 0.0572(11) Uani 1 1 d . . . . .
H7P H 0.1504 0.9010 0.0587 0.069 Uiso 1 1 calc R U . . .
C9D C 0.27222(12) 1.1964(3) 0.11037(13) 0.0525(9) Uani 1 1 d . . . . .
C1D C 0.25461(10) 1.0299(3) 0.23434(12) 0.0445(8) Uani 1 1 d . . . . .
H1D1 H 0.2779 1.0506 0.2251 0.053 Uiso 1 1 calc R U . . .
H1D2 H 0.2632 1.0140 0.2645 0.053 Uiso 1 1 calc R U . . .
C9P C 0.13761(14) 1.0838(3) 0.13750(15) 0.0594(12) Uani 1 1 d . . . . .
H9P H 0.1343 1.1311 0.1582 0.071 Uiso 1 1 calc R U . . .
C10E C 0.01743(13) 1.1529(4) 0.21008(14) 0.0585(11) Uani 1 1 d . . . . .
H10K H 0.0194 1.2251 0.2202 0.070 Uiso 1 1 calc R U . . .
H10L H 0.0387 1.1123 0.2284 0.070 Uiso 1 1 calc R U . . .
C4P C 0.1802(2) 1.1943(5) 0.03627(19) 0.0832(17) Uani 1 1 d . . . . .
H4P H 0.1777 1.2404 0.0577 0.100 Uiso 1 1 calc R U . . .
C11P C 0.11367(13) 0.9485(4) 0.17542(15) 0.0581(11) Uani 1 1 d . . . . .
H11A H 0.1055 1.0077 0.1895 0.087 Uiso 1 1 calc R U . . .
H11B H 0.1341 0.9102 0.1953 0.087 Uiso 1 1 calc R U . . .
H11C H 0.0913 0.9030 0.1646 0.087 Uiso 1 1 calc R U . . .
C1P C 0.18904(18) 1.0748(5) -0.02641(19) 0.0792(16) Uani 1 1 d . . . . .
H1P H 0.1921 1.0331 -0.0489 0.095 Uiso 1 1 calc R U . . .
C5P C 0.1925(2) 1.2322(5) 0.0034(2) 0.096(2) Uani 1 1 d . . . . .
H5P H 0.1977 1.3039 0.0019 0.115 Uiso 1 1 calc R U . . .
C2P C 0.1749(2) 1.0277(5) 0.00784(18) 0.0822(16) Uani 1 1 d . . . . .
H2P H 0.1688 0.9563 0.0077 0.099 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'
Mg Mg 0.1719 0.1771 '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
C11D O6D Mg1 140.7(5) . 1_565 ?
O5D C11D O6D 122.7(8) . . ?
O5D C11D C10D 118.9(6) . . ?
O6D C11D C10D 118.3(7) . . ?
O4D C10D C11D 119.0(6) . . ?
O5DK C11K O6DK 129.3(13) . . ?
O5DK C11K C10K 120.7(10) . . ?
O6DK C11K C10K 109.3(10) . . ?
O4D C10K C11K 98.1(7) . . ?
O1B C8B C9BK 104.3(14) . . ?
O1B C8B C9B 107.6(4) . . ?
O2B C9B O3B 125.3(5) . . ?
O2B C9B C8B 121.7(4) . . ?
O3B C9B C8B 112.9(4) . . ?
O2BK C9BK O3BK 139(3) . . ?
O2BK C9BK C8B 104(2) . . ?
O3BK C9BK C8B 114(3) . . ?
O1C C8C C9C 108.4(5) . . ?
C11E O5E Mg1 133.6(2) . 4_455 ?
O5E C11E O6E 124.2(4) . . ?
O5E C11E C10E 123.7(3) . . ?
O6E C11E C10E 112.1(3) . . ?
O2CK C9C O3CK 122.9(16) . . ?
O2C C9C O3C 133.4(9) . . ?
O2CK C9C C8C 114.9(14) . . ?
O2C C9C C8C 116.3(7) . . ?
O3CK C9C C8C 118.9(14) . . ?
O3C C9C C8C 110.0(8) . . ?
O6D Mg1 O3W 85.8(2) 1_545 . ?
O6D Mg1 O1W 90.1(3) 1_545 . ?
O3W Mg1 O1W 97.38(13) . . ?
O6D Mg1 O2W 175.8(3) 1_545 . ?
O3W Mg1 O2W 90.75(13) . . ?
O1W Mg1 O2W 87.87(15) . . ?
O6D Mg1 O5B 93.0(2) 1_545 . ?
O3W Mg1 O5B 174.04(13) . . ?
O1W Mg1 O5B 88.46(12) . . ?
O2W Mg1 O5B 90.65(13) . . ?
O6D Mg1 O5E 96.7(3) 1_545 4_445 ?
O3W Mg1 O5E 90.87(12) . 4_445 ?
O1W Mg1 O5E 169.65(13) . 4_445 ?
O2W Mg1 O5E 85.77(13) . 4_445 ?
O5B Mg1 O5E 83.46(11) . 4_445 ?
O3W Mg1 O9WK 94.0(5) . 1_545 ?
O1W Mg1 O9WK 99.1(5) . 1_545 ?
O2W Mg1 O9WK 171.0(5) . 1_545 ?
O5B Mg1 O9WK 83.8(5) . 1_545 ?
O5E Mg1 O9WK 86.5(5) 4_445 1_545 ?
C6B O4B C10B 118.5(3) . . ?
C3A O1A C8A 117.2(3) . . ?
C11B O5B Mg1 132.1(2) . . ?
C6C O4C C10C 117.8(3) . . ?
C3D O1D C8D 119.0(3) . . ?
C3E O1E C8E 118.3(3) . . ?
C6A O4A C10A 119.2(3) . . ?
C6B C7B C2B 120.6(3) . . ?
C8B O1B C3B 119.1(3) . . ?
C9P N2P C8P 119.0(3) . . ?
C9P N2P C11P 121.1(3) . . ?
C8P N2P C11P 119.8(3) . . ?
C3C O1C C8C 117.8(4) . . ?
C7E C2E C3E 118.3(3) . . ?
C7E C2E C1E 119.7(3) . . ?
C3E C2E C1E 121.7(3) . . ?
C10D O4D C6D 130.5(4) . . ?
C10K O4D C6D 116.1(5) . . ?
O4B C6B C7B 124.7(3) . . ?
O4B C6B C5B 114.3(3) . . ?
C7B C6B C5B 121.0(3) . . ?
C6E O4E C10E 118.7(3) . . ?
O1A C3A C4A 123.3(3) . . ?
O1A C3A C2A 115.9(3) . . ?
C4A C3A C2A 120.8(3) . . ?
C6A C7A C2A 120.8(3) . . ?
C4B C5B C6B 118.1(3) . . ?
C4B C5B C1C 121.4(3) . . ?
C6B C5B C1C 120.2(3) . . ?
O1E C3E C4E 123.6(3) . . ?
O1E C3E C2E 115.7(3) . . ?
C4E C3E C2E 120.6(3) . . ?
C6D C5D C4D 118.4(3) . . ?
C6D C5D C1E 121.8(3) . . ?
C4D C5D C1E 119.7(3) . . ?
O6B C11B O5B 125.9(3) . . ?
O6B C11B C10B 121.9(3) . . ?
O5B C11B C10B 112.2(3) . . ?
C5D C4D C3D 120.7(3) . . ?
O1A C8A C9A 110.3(3) . . ?
O4B C10B C11B 108.2(3) . . ?
C3A C2A C7A 118.3(3) . . ?
C3A C2A C1A 120.2(3) . . ?
C7A C2A C1A 121.5(3) . . ?
C2E C1E C5D 109.9(3) . . ?
C5A C4A C3A 120.6(3) . . ?
C4C C5C C6C 118.2(3) . . ?
C4C C5C C1D 121.8(3) . . ?
C6C C5C C1D 120.0(4) . . ?
O4C C6C C7C 124.4(3) . . ?
O4C C6C C5C 114.5(3) . . ?
C7C C6C C5C 121.0(4) . . ?
C6E C7E C2E 120.6(3) . . ?
O2A C9A O3A 124.7(4) . . ?
O2A C9A C8A 117.9(4) . . ?
O3A C9A C8A 117.4(3) . . ?
C4A C5A C6A 118.7(3) . . ?
C4A C5A C1B 119.7(3) . . ?
C6A C5A C1B 121.6(3) . . ?
O2E C9E O3E 125.2(4) . . ?
O2E C9E C8E 120.9(4) . . ?
O3E C9E C8E 113.9(4) . . ?
C2B C3B O1B 117.9(3) . . ?
C2B C3B C4B 121.0(3) . . ?
O1B C3B C4B 120.6(3) . . ?
C3B C2B C7B 118.3(3) . . ?
C3B C2B C1B 121.3(3) . . ?
C7B C2B C1B 120.0(3) . . ?
C5E C4E C3E 121.0(3) . . ?
C6D C7D C2D 121.5(3) . . ?
C3D C2D C7D 118.4(3) . . ?
C3D C2D C1D 120.4(3) . . ?
C7D C2D C1D 121.2(3) . . ?
C5B C4B C3B 120.9(3) . . ?
C7P C6P C10P 116.2(4) . . ?
C7P C6P C3P 123.0(3) . . ?
C10P C6P C3P 120.8(3) . . ?
C6C C7C C2C 120.4(3) . . ?
C4E C5E C6E 118.1(3) . . ?
C4E C5E C1A 121.8(3) . . ?
C6E C5E C1A 120.1(3) . . ?
C5B C1C C2C 110.5(3) . . ?
O4A C6A C5A 114.6(3) . . ?
O4A C6A C7A 124.7(3) . . ?
C5A C6A C7A 120.6(3) . . ?
C7C C2C C3C 118.9(4) . . ?
C7C C2C C1C 121.1(3) . . ?
C3C C2C C1C 120.0(4) . . ?
O6A C11A O5A 121.9(4) . . ?
O6A C11A C10A 120.7(3) . . ?
O5A C11A C10A 117.4(4) . . ?
O4C C10C C11C 108.2(3) . . ?
O1C C3C C4C 123.5(4) . . ?
O1C C3C C2C 116.3(4) . . ?
C4C C3C C2C 120.2(4) . . ?
O1D C3D C2D 115.8(3) . . ?
O1D C3D C4D 123.6(3) . . ?
C2D C3D C4D 120.6(3) . . ?
O6C C11C O5C 124.2(4) . . ?
O6C C11C C10C 118.9(4) . . ?
O5C C11C C10C 116.9(4) . . ?
C5C C4C C3C 121.1(4) . . ?
C5A C1B C2B 110.1(3) . . ?
C2P C3P C4P 116.7(5) . . ?
C2P C3P C6P 122.1(4) . . ?
C4P C3P C6P 121.2(4) . . ?
C5E C1A C2A 112.7(3) . . ?
N2P C8P C7P 121.5(4) . . ?
O1D C8D C9D 109.9(3) . . ?
O4D C6D C7D 121.6(3) . . ?
O4D C6D C5D 117.9(3) . . ?
C7D C6D C5D 120.4(3) . . ?
C9P C10P C6P 120.7(4) . . ?
O1E C8E C9E 109.7(3) . . ?
C5P N1P C1P 122.9(5) . . ?
O4A C10A C11A 113.0(3) . . ?
O4E C6E C7E 124.1(4) . . ?
O4E C6E C5E 114.5(3) . . ?
C7E C6E C5E 121.3(3) . . ?
C8P C7P C6P 120.8(4) . . ?
O2D C9D O3D 124.5(4) . . ?
O2D C9D C8D 122.5(4) . . ?
O3D C9D C8D 112.9(4) . . ?
C5C C1D C2D 112.3(3) . . ?
N2P C9P C10P 121.8(4) . . ?
O4E C10E C11E 106.8(3) . . ?
C5P C4P C3P 122.2(5) . . ?
N1P C1P C2P 120.1(5) . . ?
N1P C5P C4P 120.4(6) . . ?
C3P C2P C1P 117.7(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
O5D C11D 1.213(9) . ?
O6D C11D 1.242(10) . ?
O6D Mg1 1.995(6) 1_565 ?
C11D C10D 1.526(10) . ?
C10D O4D 1.349(7) . ?
C11K O5DK 1.140(14) . ?
C11K O6DK 1.256(15) . ?
C11K C10K 1.640(18) . ?
C10K O4D 1.357(10) . ?
O9WK Mg1 2.157(19) 1_565 ?
C8B O1B 1.377(5) . ?
C8B C9BK 1.470(18) . ?
C8B C9B 1.527(6) . ?
O2B C9B 1.218(6) . ?
O3B C9B 1.271(6) . ?
O3BK C9BK 1.30(4) . ?
O2BK C9BK 1.19(4) . ?
O3C C9C 1.347(11) . ?
O2C C9C 1.282(10) . ?
O3CK C9C 1.317(16) . ?
O2CK C9C 1.250(16) . ?
C8C O1C 1.405(5) . ?
C8C C9C 1.436(10) . ?
O5E C11E 1.222(5) . ?
O5E Mg1 2.149(3) 4_455 ?
O2W Mg1 2.080(3) . ?
O3W Mg1 2.040(3) . ?
O6E C11E 1.313(5) . ?
C11E C10E 1.504(6) . ?
O1W Mg1 2.061(3) . ?
Mg1 O6D 1.995(6) 1_545 ?
Mg1 O5B 2.104(3) . ?
Mg1 O5E 2.149(3) 4_445 ?
Mg1 O9WK 2.157(19) 1_545 ?
O4B C6B 1.369(4) . ?
O4B C10B 1.394(4) . ?
O1A C3A 1.386(4) . ?
O1A C8A 1.419(4) . ?
O5B C11B 1.284(4) . ?
O4C C6C 1.373(5) . ?
O4C C10C 1.413(5) . ?
O6B C11B 1.205(4) . ?
O1D C3D 1.375(5) . ?
O1D C8D 1.395(5) . ?
O1E C3E 1.382(4) . ?
O1E C8E 1.415(4) . ?
O4A C6A 1.389(4) . ?
O4A C10A 1.418(5) . ?
O2A C9A 1.245(5) . ?
C7B C6B 1.382(5) . ?
C7B C2B 1.396(5) . ?
O1B C3B 1.380(4) . ?
O6A C11A 1.247(5) . ?
N2P C9P 1.325(5) . ?
N2P C8P 1.341(5) . ?
N2P C11P 1.471(5) . ?
O1C C3C 1.372(5) . ?
O2D C9D 1.229(5) . ?
O2E C9E 1.240(5) . ?
C2E C7E 1.395(5) . ?
C2E C3E 1.402(5) . ?
C2E C1E 1.511(5) . ?
O3A C9A 1.275(5) . ?
O4D C6D 1.394(5) . ?
C6B C5B 1.405(5) . ?
O5A C11A 1.271(5) . ?
O3E C9E 1.270(5) . ?
O4E C6E 1.384(5) . ?
O4E C10E 1.396(5) . ?
C3A C4A 1.390(5) . ?
C3A C2A 1.390(5) . ?
C7A C6A 1.383(5) . ?
C7A C2A 1.403(5) . ?
C5B C4B 1.381(5) . ?
C5B C1C 1.515(5) . ?
C3E C4E 1.396(5) . ?
C5D C6D 1.390(5) . ?
C5D C4D 1.392(5) . ?
C5D C1E 1.519(5) . ?
C11B C10B 1.534(5) . ?
C4D C3D 1.401(5) . ?
C8A C9A 1.496(5) . ?
C2A C1A 1.521(5) . ?
C4A C5A 1.393(5) . ?
C5C C4C 1.380(6) . ?
C5C C6C 1.404(5) . ?
C5C C1D 1.528(5) . ?
C6C C7C 1.389(5) . ?
C7E C6E 1.387(6) . ?
C5A C6A 1.393(5) . ?
C5A C1B 1.514(5) . ?
C9E C8E 1.504(6) . ?
O5C C11C 1.286(5) . ?
O6C C11C 1.240(5) . ?
C3B C2B 1.389(5) . ?
C3B C4B 1.392(6) . ?
C2B C1B 1.513(5) . ?
C4E C5E 1.388(5) . ?
C7D C6D 1.396(6) . ?
C7D C2D 1.379(6) . ?
C2D C3D 1.392(5) . ?
C2D C1D 1.523(5) . ?
C6P C7P 1.377(5) . ?
C6P C10P 1.392(5) . ?
C6P C3P 1.482(5) . ?
O3D C9D 1.271(5) . ?
C7C C2C 1.388(6) . ?
C5E C6E 1.397(5) . ?
C5E C1A 1.507(5) . ?
C1C C2C 1.521(5) . ?
C2C C3C 1.399(5) . ?
C11A C10A 1.506(6) . ?
C10C C11C 1.477(6) . ?
C3C C4C 1.401(6) . ?
C3P C2P 1.360(7) . ?
C3P C4P 1.393(7) . ?
C8P C7P 1.361(6) . ?
C8D C9D 1.509(6) . ?
C10P C9P 1.358(6) . ?
N1P C5P 1.286(7) . ?
N1P C1P 1.282(8) . ?
C4P C5P 1.368(8) . ?
C1P C2P 1.486(8) . ?
