#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:16:58 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/49/7224908.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_7224908
loop_
_publ_author_name
'Danylyuk, Oksana'
'Butkiewicz, Helena'
'Sashuk, Volodymyr'
_publ_section_title
;
 Host--guest complexes of cucurbit[6]uril with the trypanocide drug
 diminazene and its degradation product 4-aminobenzamidine
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4905
_journal_paper_doi               10.1039/C6CE00257A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C43 H70 Cl3 Mg N27 O27'
_chemical_formula_weight         1527.92
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-01-28 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                107.352(8)
_cell_angle_beta                 100.180(9)
_cell_angle_gamma                95.791(8)
_cell_formula_units_Z            2
_cell_length_a                   12.5280(14)
_cell_length_b                   15.3546(12)
_cell_length_c                   17.2965(16)
_cell_measurement_reflns_used    4756
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      61.56
_cell_measurement_theta_min      3.63
_cell_volume                     3083.7(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.972
_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  0.0566
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.836
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16815
_diffrn_reflns_point_group_measured_fraction_full 0.836
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.652
_diffrn_reflns_theta_min         3.633
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         9348
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1850P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6547
_reflns_number_total             9348
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00257a1.cif
_cod_data_source_block           q6_dim_redinside
_cod_depositor_comments
'Adding full bibliography for 7224907--7224910.cif.'
_cod_database_code               7224908
_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           2013-3
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
Cl1 Cl 0.83437(10) 0.90650(8) -0.63346(7) 0.0445(3) Uani 1 1 d . .
Cl2 Cl 0.58406(11) 0.69210(8) 0.10051(8) 0.0532(4) Uani 1 1 d . .
Cl3 Cl 1.16223(11) 0.55350(9) -0.04796(8) 0.0541(4) Uani 1 1 d . .
Mg1 Mg 0.87721(12) 0.88398(9) 0.11502(9) 0.0356(4) Uani 1 1 d . .
O1W O 0.9951(3) 1.1200(2) -0.0567(2) 0.0408(8) Uani 1 1 d . .
H1W1 H 0.931(5) 1.108(4) -0.089(4) 0.061 Uiso 1 1 d . U
H2W1 H 1.004(5) 1.167(4) -0.015(4) 0.061 Uiso 1 1 d . U
C1X C 0.6407(4) 0.7053(3) -0.3755(3) 0.0362(10) Uani 1 1 d . .
C6X C 0.6123(4) 0.7871(3) -0.3284(3) 0.0391(11) Uani 1 1 d . .
H6X H 0.5435 0.8034 -0.3470 0.047 Uiso 1 1 calc R U
C5X C 0.6802(4) 0.8448(3) -0.2562(3) 0.0408(11) Uani 1 1 d . .
H5X H 0.6579 0.8999 -0.2260 0.049 Uiso 1 1 calc R U
C4X C 0.7824(4) 0.8231(3) -0.2265(3) 0.0394(11) Uani 1 1 d . .
C2X C 0.7424(4) 0.6850(3) -0.3459(3) 0.0401(11) Uani 1 1 d . .
H2X H 0.7644 0.6299 -0.3764 0.048 Uiso 1 1 calc R U
C3X C 0.8119(4) 0.7416(3) -0.2746(3) 0.0423(11) Uani 1 1 d . .
H3X H 0.8814 0.7257 -0.2571 0.051 Uiso 1 1 calc R U
N2X N 0.6014(3) 0.5800(3) -0.5063(3) 0.0415(9) Uani 1 1 d D .
H1N2 H 0.560(4) 0.547(3) -0.554(2) 0.050 Uiso 1 1 d D U
H2N2 H 0.6709(19) 0.580(4) -0.503(3) 0.050 Uiso 1 1 d D U
N3X N 0.8516(4) 0.8795(3) -0.1549(3) 0.0564(12) Uani 1 1 d D .
H1N3 H 0.823(5) 0.928(3) -0.130(4) 0.068 Uiso 1 1 d D U
H2N3 H 0.911(3) 0.864(4) -0.132(4) 0.068 Uiso 1 1 d D U
N1X N 0.4609(4) 0.6518(3) -0.4655(3) 0.0413(9) Uani 1 1 d D .
H1N1 H 0.411(3) 0.619(3) -0.509(2) 0.050 Uiso 1 1 d D U
H2N1 H 0.439(4) 0.690(3) -0.424(2) 0.050 Uiso 1 1 d D U
C7X C 0.5655(4) 0.6439(3) -0.4518(3) 0.0360(10) Uani 1 1 d . .
O2W O 0.2149(3) 0.8223(3) -0.5164(3) 0.0527(9) Uani 1 1 d . .
H1W2 H 0.194(6) 0.776(5) -0.567(5) 0.079 Uiso 1 1 d . U
H2W2 H 0.276(6) 0.817(5) -0.501(5) 0.079 Uiso 1 1 d . U
O3W O 0.7519(3) 0.8734(2) 0.1792(2) 0.0416(8) Uani 1 1 d . .
H1W3 H 0.783(5) 0.882(4) 0.227(4) 0.062 Uiso 1 1 d . U
H2W3 H 0.704(5) 0.834(5) 0.154(4) 0.062 Uiso 1 1 d . U
O4W O 0.9216(3) 0.7690(2) 0.1463(2) 0.0439(9) Uani 1 1 d . .
H1W4 H 0.949(6) 0.734(5) 0.130(4) 0.066 Uiso 1 1 d . U
O7W O 1.2724(3) 0.7671(2) -0.0258(2) 0.0516(9) Uani 1 1 d D .
H1W7 H 1.244(5) 0.811(3) -0.002(4) 0.077 Uiso 1 1 d D U
H2W7 H 1.251(5) 0.720(3) -0.016(4) 0.077 Uiso 1 1 d D U
O6W O 0.8851(4) 0.7136(3) 0.2786(2) 0.0549(10) Uani 1 1 d . .
H1W6 H 0.873(6) 0.757(5) 0.306(5) 0.082 Uiso 1 1 d . U
H2W6 H 0.859(6) 0.657(5) 0.281(4) 0.082 Uiso 1 1 d . U
O5W O 0.8272(3) 0.9964(2) 0.0887(2) 0.0416(8) Uani 1 1 d . .
H1W5 H 0.781(5) 0.992(4) 0.044(4) 0.062 Uiso 1 1 d . U
H2W5 H 0.850(5) 1.056(5) 0.121(4) 0.062 Uiso 1 1 d . U
O8W O 0.7745(4) 0.5533(3) -0.7033(3) 0.0577(10) Uani 1 1 d . .
H1W8 H 0.718(6) 0.525(5) -0.755(5) 0.086 Uiso 1 1 d . U
H2W8 H 0.744(6) 0.563(5) -0.668(5) 0.086 Uiso 1 1 d . U
O9W O 0.3542(3) 0.4894(3) -0.1403(3) 0.0554(10) Uani 1 1 d . .
H9W1 H 0.361(6) 0.432(5) -0.141(4) 0.083 Uiso 1 1 d . U
H9W2 H 0.302(6) 0.505(5) -0.104(4) 0.083 Uiso 1 1 d . U
O10W O 1.0255(3) 0.6224(2) 0.0923(2) 0.0558(9) Uani 1 1 d . .
O12W O 0.1027(4) 0.6995(2) -0.6656(3) 0.0595(10) Uani 1 1 d . .
H112 H 0.039(7) 0.699(5) -0.700(5) 0.089 Uiso 1 1 d . U
H212 H 0.154(7) 0.702(5) -0.698(5) 0.089 Uiso 1 1 d . U
O14W O 0.7276(4) 1.2753(3) -0.2610(3) 0.0650(12) Uani 1 1 d . .
H114 H 0.674(7) 1.279(5) -0.305(5) 0.098 Uiso 1 1 d . U
H214 H 0.720(7) 1.296(6) -0.217(5) 0.098 Uiso 1 1 d . U
O13W O 0.4514(4) 0.7232(3) -0.6255(3) 0.0727(12) Uani 1 1 d D .
H113 H 0.483(6) 0.765(4) -0.581(3) 0.109 Uiso 1 1 d D U
O11W O 0.6025(4) 0.7618(4) 0.2910(3) 0.0884(14) Uani 1 1 d . .
O15W O 1.3413(4) 0.6468(4) 0.1166(3) 0.0821(14) Uani 1 1 d D .
H115 H 1.306(7) 0.648(7) 0.071(3) 0.123 Uiso 1 1 d D U
H215 H 1.403(4) 0.663(6) 0.110(6) 0.123 Uiso 1 1 d D U
O9 O 1.0282(3) 1.0212(2) -0.22249(19) 0.0375(7) Uani 1 1 d . .
O2 O 0.8292(3) 0.5563(2) -0.51188(19) 0.0385(7) Uani 1 1 d . .
O5 O 0.3395(3) 0.7585(2) -0.3550(2) 0.0401(8) Uani 1 1 d . .
O12 O 0.7692(3) 0.80993(19) 0.00481(18) 0.0365(7) Uani 1 1 d . .
O6 O 0.4561(3) 0.5581(2) -0.3240(2) 0.0412(8) Uani 1 1 d . .
O1 O 0.6993(3) 0.4621(2) -0.3975(2) 0.0411(8) Uani 1 1 d . .
O4 O 0.4581(3) 0.8602(2) -0.46974(19) 0.0400(7) Uani 1 1 d . .
O3 O 0.7042(3) 0.7543(2) -0.5368(2) 0.0410(8) Uani 1 1 d . .
O10 O 0.7847(3) 1.0980(2) -0.1482(2) 0.0409(8) Uani 1 1 d . .
N7 N 0.6103(3) 0.9770(2) -0.4194(2) 0.0357(9) Uani 1 1 d . .
O7 O 0.9932(3) 0.7268(2) -0.0772(2) 0.0416(8) Uani 1 1 d . .
O11 O 0.6646(3) 1.0058(2) -0.03847(19) 0.0398(8) Uani 1 1 d . .
N19 N 0.7402(3) 1.0691(2) -0.2906(2) 0.0346(8) Uani 1 1 d . .
N13 N 0.8603(3) 0.5964(2) -0.1233(2) 0.0355(9) Uani 1 1 d . .
N17 N 1.0125(3) 0.9148(2) -0.3512(2) 0.0330(8) Uani 1 1 d . .
N24 N 0.7040(3) 0.6588(2) -0.0764(2) 0.0358(9) Uani 1 1 d . .
N2 N 0.8763(3) 0.4977(2) -0.3199(2) 0.0368(9) Uani 1 1 d . .
N23 N 0.5896(3) 0.7600(2) -0.0665(2) 0.0343(8) Uani 1 1 d . .
N14 N 0.9912(3) 0.6045(2) -0.1928(2) 0.0364(9) Uani 1 1 d . .
O8 O 1.1179(3) 0.8249(2) -0.18866(19) 0.0419(8) Uani 1 1 d . .
N1 N 0.7386(3) 0.4979(2) -0.2544(2) 0.0366(9) Uani 1 1 d . .
N12 N 0.5826(3) 0.5612(2) -0.2080(2) 0.0360(9) Uani 1 1 d . .
N15 N 1.0887(3) 0.6743(2) -0.2741(2) 0.0367(9) Uani 1 1 d . .
N8 N 0.4777(3) 0.9818(2) -0.3481(2) 0.0373(9) Uani 1 1 d . .
N20 N 0.6068(3) 1.0769(2) -0.2213(2) 0.0368(9) Uani 1 1 d . .
N11 N 0.4645(3) 0.6595(2) -0.1936(2) 0.0361(9) Uani 1 1 d . .
C25 C 0.9514(4) 0.6508(3) -0.1257(3) 0.0343(10) Uani 1 1 d . .
N5 N 0.8882(3) 0.8105(2) -0.4757(2) 0.0364(9) Uani 1 1 d . .
N9 N 0.3882(3) 0.9077(2) -0.2648(2) 0.0371(9) Uani 1 1 d . .
N6 N 0.7669(3) 0.9076(2) -0.4562(2) 0.0342(8) Uani 1 1 d . .
N18 N 0.8999(3) 1.0167(2) -0.3375(2) 0.0350(8) Uani 1 1 d . .
N16 N 1.0939(3) 0.7848(2) -0.3315(2) 0.0378(9) Uani 1 1 d . .
N22 N 0.5115(3) 0.8927(2) -0.0843(2) 0.0360(9) Uani 1 1 d . .
C31 C 0.7182(4) 1.0828(3) -0.2129(3) 0.0351(10) Uani 1 1 d . .
C11 C 0.4977(4) 0.5899(3) -0.2502(3) 0.0366(11) Uani 1 1 d . .
C6 C 0.6693(4) 0.9427(3) -0.4838(3) 0.0372(10) Uani 1 1 d . .
H6A H 0.6907 0.9933 -0.5054 0.045 Uiso 1 1 calc R U
H6B H 0.6196 0.8927 -0.5301 0.045 Uiso 1 1 calc R U
N10 N 0.3854(3) 0.7921(2) -0.2124(2) 0.0358(9) Uani 1 1 d . .
N21 N 0.5146(3) 1.0082(2) -0.1366(2) 0.0364(9) Uani 1 1 d . .
N4 N 0.9712(3) 0.6792(2) -0.4583(2) 0.0363(9) Uani 1 1 d . .
C27 C 1.1001(4) 0.7675(3) -0.2578(3) 0.0347(10) Uani 1 1 d . .
N3 N 0.9724(3) 0.5650(2) -0.4040(2) 0.0378(9) Uani 1 1 d . .
C35 C 0.6943(4) 0.7486(3) -0.0419(3) 0.0330(10) Uani 1 1 d . .
C3 C 0.9138(4) 0.5963(3) -0.4627(3) 0.0351(10) Uani 1 1 d . .
C29 C 0.9843(4) 0.9876(3) -0.2961(3) 0.0336(10) Uani 1 1 d . .
C19 C 0.6439(4) 1.0646(3) -0.3527(3) 0.0352(10) Uani 1 1 d . .
H19 H 0.6511 1.1178 -0.3746 0.042 Uiso 1 1 calc R U
C32 C 0.5570(4) 1.0925(3) -0.1505(3) 0.0371(10) Uani 1 1 d . .
H32A H 0.4961 1.1276 -0.1581 0.044 Uiso 1 1 calc R U
H32B H 0.6123 1.1312 -0.1004 0.044 Uiso 1 1 calc R U
C5 C 0.7786(4) 0.8172(3) -0.4939(3) 0.0373(11) Uani 1 1 d . .
C1 C 0.7642(4) 0.4836(3) -0.3309(3) 0.0393(11) Uani 1 1 d . .
C12 C 0.6263(4) 0.4782(3) -0.2461(3) 0.0366(10) Uani 1 1 d . .
H12A H 0.6233 0.4368 -0.2120 0.044 Uiso 1 1 calc R U
H12B H 0.5791 0.4451 -0.3017 0.044 Uiso 1 1 calc R U
C21 C 0.4064(4) 0.9542(3) -0.1765(3) 0.0383(11) Uani 1 1 d . .
H21 H 0.3474 0.9917 -0.1629 0.046 Uiso 1 1 calc R U
C13 C 0.8344(4) 0.5085(3) -0.1898(3) 0.0354(10) Uani 1 1 d . .
H13 H 0.8318 0.4552 -0.1678 0.042 Uiso 1 1 calc R U
C24 C 0.5982(4) 0.6015(3) -0.1190(3) 0.0367(10) Uani 1 1 d . .
H24 H 0.5803 0.5535 -0.0929 0.044 Uiso 1 1 calc R U
C17 C 0.9556(4) 0.8998(3) -0.4361(3) 0.0347(10) Uani 1 1 d . .
H17 H 1.0072 0.9136 -0.4705 0.042 Uiso 1 1 calc R U
C10 C 0.3648(4) 0.6964(3) -0.2129(3) 0.0380(11) Uani 1 1 d . .
H10A H 0.3198 0.6932 -0.1719 0.046 Uiso 1 1 calc R U
H10B H 0.3218 0.6572 -0.2683 0.046 Uiso 1 1 calc R U
C7 C 0.5108(4) 0.9311(3) -0.4176(3) 0.0371(10) Uani 1 1 d . .
C23 C 0.5176(4) 0.6715(3) -0.1091(3) 0.0363(10) Uani 1 1 d . .
H23 H 0.4635 0.6585 -0.0762 0.044 Uiso 1 1 calc R U
C36 C 0.8024(4) 0.6218(3) -0.0568(3) 0.0362(10) Uani 1 1 d . .
H36A H 0.7829 0.5664 -0.0409 0.043 Uiso 1 1 calc R U
H36B H 0.8527 0.6683 -0.0081 0.043 Uiso 1 1 calc R U
C4 C 0.9324(4) 0.7293(3) -0.5149(3) 0.0402(11) Uani 1 1 d . .
H4A H 0.9942 0.7482 -0.5381 0.048 Uiso 1 1 calc R U
H4B H 0.8748 0.6871 -0.5617 0.048 Uiso 1 1 calc R U
C20 C 0.5498(4) 1.0685(3) -0.3038(3) 0.0369(10) Uani 1 1 d . .
H20 H 0.5113 1.1224 -0.3042 0.044 Uiso 1 1 calc R U
C8 C 0.3762(4) 0.9540(3) -0.3272(3) 0.0371(10) Uani 1 1 d . .
H8A H 0.3253 0.9120 -0.3783 0.044 Uiso 1 1 calc R U
H8B H 0.3421 1.0095 -0.3069 0.044 Uiso 1 1 calc R U
C33 C 0.5738(4) 0.9715(3) -0.0822(3) 0.0361(10) Uani 1 1 d . .
C2 C 0.9307(4) 0.4808(3) -0.3887(3) 0.0374(10) Uani 1 1 d . .
H2A H 0.8783 0.4398 -0.4394 0.045 Uiso 1 1 calc R U
H2B H 0.9927 0.4479 -0.3776 0.045 Uiso 1 1 calc R U
C14 C 0.9316(4) 0.5126(3) -0.2355(3) 0.0380(10) Uani 1 1 d . .
H14 H 0.9782 0.4644 -0.2314 0.046 Uiso 1 1 calc R U
C9 C 0.3696(4) 0.8133(3) -0.2852(3) 0.0343(10) Uani 1 1 d . .
C15 C 1.0769(4) 0.6235(3) -0.3612(3) 0.0378(10) Uani 1 1 d . .
H15 H 1.1395 0.5889 -0.3705 0.045 Uiso 1 1 calc R U
C30 C 0.8505(4) 1.0950(3) -0.2992(3) 0.0388(11) Uani 1 1 d . .
H30A H 0.8969 1.1296 -0.2436 0.047 Uiso 1 1 calc R U
H30B H 0.8487 1.1369 -0.3331 0.047 Uiso 1 1 calc R U
C28 C 1.1123(4) 0.8788(3) -0.3345(3) 0.0367(10) Uani 1 1 d . .
H28A H 1.1583 0.9196 -0.2808 0.044 Uiso 1 1 calc R U
H28B H 1.1535 0.8798 -0.3782 0.044 Uiso 1 1 calc R U
C22 C 0.4032(4) 0.8734(3) -0.1393(3) 0.0343(10) Uani 1 1 d . .
H22 H 0.3428 0.8727 -0.1085 0.041 Uiso 1 1 calc R U
C34 C 0.5459(4) 0.8412(3) -0.0280(3) 0.0381(11) Uani 1 1 d . .
H34A H 0.6026 0.8824 0.0200 0.046 Uiso 1 1 calc R U
H34B H 0.4820 0.8226 -0.0066 0.046 Uiso 1 1 calc R U
C26 C 1.0959(4) 0.6346(3) -0.2070(3) 0.0377(10) Uani 1 1 d . .
H26A H 1.1355 0.5812 -0.2200 0.045 Uiso 1 1 calc R U
H26B H 1.1398 0.6813 -0.1553 0.045 Uiso 1 1 calc R U
C16 C 1.0785(4) 0.7028(3) -0.4017(3) 0.0349(10) Uani 1 1 d . .
H16 H 1.1395 0.7032 -0.4318 0.042 Uiso 1 1 calc R U
C18 C 0.8721(4) 0.9669(3) -0.4257(3) 0.0364(10) Uani 1 1 d . .
H18 H 0.8807 1.0099 -0.4585 0.044 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'
Cl Cl 0.3639 0.7018 '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
O1W Mg1 O5W 95.59(15) 2_775 .
O1W Mg1 O9 91.89(15) 2_775 2_775
O5W Mg1 O9 85.18(14) . 2_775
O1W Mg1 O12 91.07(15) 2_775 .
O5W Mg1 O12 84.23(13) . .
O9 Mg1 O12 169.23(13) 2_775 .
O1W Mg1 O4W 87.79(15) 2_775 .
O5W Mg1 O4W 176.60(17) . .
O9 Mg1 O4W 94.36(14) 2_775 .
O12 Mg1 O4W 96.10(13) . .
O1W Mg1 O3W 172.62(15) 2_775 .
O5W Mg1 O3W 91.79(15) . .
O9 Mg1 O3W 88.57(15) 2_775 .
O12 Mg1 O3W 89.82(15) . .
O4W Mg1 O3W 84.82(15) . .
C2X C1X C6X 116.6(4) . .
C2X C1X C7X 122.2(4) . .
C6X C1X C7X 121.2(4) . .
C5X C6X C1X 122.3(5) . .
C6X C5X C4X 120.6(4) . .
N3X C4X C5X 121.7(4) . .
N3X C4X C3X 121.1(5) . .
C5X C4X C3X 117.2(4) . .
C3X C2X C1X 122.2(4) . .
C2X C3X C4X 121.1(4) . .
N1X C7X N2X 119.5(4) . .
N1X C7X C1X 119.7(4) . .
N2X C7X C1X 120.8(4) . .
C29 O9 Mg1 158.6(3) . 2_775
C35 O12 Mg1 156.4(3) . .
C7 N7 C6 122.8(4) . .
C7 N7 C19 112.2(4) . .
C6 N7 C19 124.9(4) . .
C31 N19 C30 120.2(4) . .
C31 N19 C19 112.8(4) . .
C30 N19 C19 122.4(4) . .
C25 N13 C36 122.5(4) . .
C25 N13 C13 112.9(4) . .
C36 N13 C13 124.4(4) . .
C29 N17 C28 123.6(4) . .
C29 N17 C17 112.3(3) . .
C28 N17 C17 120.5(4) . .
C35 N24 C36 123.3(4) . .
C35 N24 C24 111.9(4) . .
C36 N24 C24 123.4(3) . .
C1 N2 C14 112.6(4) . .
C1 N2 C2 122.5(4) . .
C14 N2 C2 123.8(4) . .
C35 N23 C34 123.2(4) . .
C35 N23 C23 111.5(3) . .
C34 N23 C23 120.9(4) . .
C25 N14 C26 123.3(4) . .
C25 N14 C14 113.1(4) . .
C26 N14 C14 122.0(4) . .
C1 N1 C13 112.2(4) . .
C1 N1 C12 121.6(4) . .
C13 N1 C12 124.1(4) . .
C11 N12 C24 112.4(4) . .
C11 N12 C12 122.4(4) . .
C24 N12 C12 122.2(3) . .
C27 N15 C15 113.1(4) . .
C27 N15 C26 120.8(4) . .
C15 N15 C26 125.9(4) . .
C7 N8 C8 122.8(4) . .
C7 N8 C20 113.0(4) . .
C8 N8 C20 124.0(4) . .
C31 N20 C20 113.2(4) . .
C31 N20 C32 121.4(4) . .
C20 N20 C32 124.7(4) . .
C11 N11 C23 112.5(4) . .
C11 N11 C10 123.2(4) . .
C23 N11 C10 121.6(4) . .
O7 C25 N13 127.1(4) . .
O7 C25 N14 124.7(4) . .
N13 C25 N14 108.2(4) . .
C5 N5 C17 111.8(3) . .
C5 N5 C4 123.0(4) . .
C17 N5 C4 122.3(4) . .
C9 N9 C21 112.7(4) . .
C9 N9 C8 122.3(4) . .
C21 N9 C8 124.5(4) . .
C5 N6 C18 110.9(4) . .
C5 N6 C6 120.5(4) . .
C18 N6 C6 120.7(4) . .
C29 N18 C30 123.7(4) . .
C29 N18 C18 112.8(4) . .
C30 N18 C18 123.2(4) . .
C27 N16 C16 113.4(3) . .
C27 N16 C28 121.5(4) . .
C16 N16 C28 124.8(4) . .
C33 N22 C22 113.0(3) . .
C33 N22 C34 122.1(4) . .
C22 N22 C34 124.4(4) . .
O10 C31 N20 125.6(4) . .
O10 C31 N19 126.9(4) . .
N20 C31 N19 107.5(4) . .
O6 C11 N12 126.7(4) . .
O6 C11 N11 125.6(4) . .
N12 C11 N11 107.6(4) . .
N7 C6 N6 113.6(4) . .
C9 N10 C22 112.7(3) . .
C9 N10 C10 121.2(4) . .
C22 N10 C10 125.0(4) . .
C33 N21 C21 112.6(4) . .
C33 N21 C32 122.9(4) . .
C21 N21 C32 124.5(4) . .
C3 N4 C16 112.9(3) . .
C3 N4 C4 121.5(4) . .
C16 N4 C4 125.0(4) . .
O8 C27 N15 125.2(4) . .
O8 C27 N16 126.7(4) . .
N15 C27 N16 108.0(4) . .
C3 N3 C15 113.1(4) . .
C3 N3 C2 122.0(4) . .
C15 N3 C2 125.0(4) . .
O12 C35 N23 125.4(4) . .
O12 C35 N24 125.3(4) . .
N23 C35 N24 109.3(4) . .
O2 C3 N4 125.6(4) . .
O2 C3 N3 126.4(4) . .
N4 C3 N3 107.9(4) . .
O9 C29 N17 125.7(4) . .
O9 C29 N18 126.3(4) . .
N17 C29 N18 108.0(4) . .
N19 C19 N7 115.1(3) . .
N19 C19 C20 102.8(3) . .
N7 C19 C20 103.6(3) . .
N20 C32 N21 113.8(4) . .
O3 C5 N5 126.0(4) . .
O3 C5 N6 125.8(4) . .
N5 C5 N6 108.1(4) . .
O1 C1 N2 125.1(5) . .
O1 C1 N1 126.5(5) . .
N2 C1 N1 108.3(4) . .
N1 C12 N12 113.0(3) . .
N9 C21 N21 116.1(4) . .
N9 C21 C22 103.7(3) . .
N21 C21 C22 103.3(3) . .
N1 C13 N13 115.8(3) . .
N1 C13 C14 102.8(3) . .
N13 C13 C14 102.8(3) . .
N12 C24 N24 115.7(4) . .
N12 C24 C23 103.4(3) . .
N24 C24 C23 103.2(3) . .
N5 C17 N17 114.1(3) . .
N5 C17 C18 103.8(4) . .
N17 C17 C18 103.2(3) . .
N11 C10 N10 113.3(4) . .
O4 C7 N7 126.5(4) . .
O4 C7 N8 125.4(4) . .
N7 C7 N8 107.9(4) . .
N11 C23 N23 114.4(4) . .
N11 C23 C24 103.4(4) . .
N23 C23 C24 103.3(3) . .
N24 C36 N13 114.7(4) . .
N5 C4 N4 113.4(4) . .
N20 C20 N8 115.2(4) . .
N20 C20 C19 103.3(4) . .
N8 C20 C19 103.1(3) . .
N8 C8 N9 114.4(4) . .
O11 C33 N22 126.4(4) . .
O11 C33 N21 125.4(4) . .
N22 C33 N21 108.1(4) . .
N2 C2 N3 113.5(3) . .
N14 C14 N2 114.4(4) . .
N14 C14 C13 102.8(3) . .
N2 C14 C13 103.3(4) . .
O5 C9 N9 125.8(4) . .
O5 C9 N10 126.4(4) . .
N9 C9 N10 107.8(4) . .
N3 C15 N15 116.9(4) . .
N3 C15 C16 103.1(3) . .
N15 C15 C16 102.5(3) . .
N19 C30 N18 113.2(4) . .
N17 C28 N16 113.4(4) . .
N10 C22 N22 114.9(4) . .
N10 C22 C21 102.7(3) . .
N22 C22 C21 102.9(3) . .
N23 C34 N22 113.3(4) . .
N14 C26 N15 113.7(4) . .
N16 C16 N4 115.7(4) . .
N16 C16 C15 102.9(3) . .
N4 C16 C15 102.6(3) . .
N6 C18 N18 115.7(4) . .
N6 C18 C17 104.2(3) . .
N18 C18 C17 103.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1W 2.033(4) 2_775
Mg1 O5W 2.041(3) .
Mg1 O9 2.058(3) 2_775
Mg1 O12 2.060(3) .
Mg1 O4W 2.092(3) .
Mg1 O3W 2.097(4) .
O1W Mg1 2.033(4) 2_775
C1X C2X 1.388(7) .
C1X C6X 1.397(7) .
C1X C7X 1.469(7) .
C6X C5X 1.371(7) .
C5X C4X 1.403(7) .
C4X N3X 1.366(7) .
C4X C3X 1.405(7) .
C2X C3X 1.365(7) .
N2X C7X 1.319(6) .
N1X C7X 1.314(6) .
O9 C29 1.222(5) .
O9 Mg1 2.058(3) 2_775
O2 C3 1.210(5) .
O5 C9 1.216(5) .
O12 C35 1.233(5) .
O6 C11 1.218(5) .
O1 C1 1.219(6) .
O4 C7 1.221(5) .
O3 C5 1.223(6) .
O10 C31 1.215(5) .
N7 C7 1.378(6) .
N7 C6 1.444(6) .
N7 C19 1.452(6) .
O7 C25 1.215(5) .
O11 C33 1.217(6) .
N19 C31 1.378(6) .
N19 C30 1.445(6) .
N19 C19 1.448(6) .
N13 C25 1.360(6) .
N13 C36 1.443(6) .
N13 C13 1.450(5) .
N17 C29 1.358(6) .
N17 C28 1.435(6) .
N17 C17 1.453(6) .
N24 C35 1.357(6) .
N24 C36 1.437(6) .
N24 C24 1.452(6) .
N2 C1 1.369(6) .
N2 C14 1.440(6) .
N2 C2 1.444(6) .
N23 C35 1.351(6) .
N23 C34 1.438(6) .
N23 C23 1.458(6) .
N14 C25 1.372(6) .
N14 C26 1.434(6) .
N14 C14 1.438(6) .
O8 C27 1.223(5) .
N1 C1 1.375(6) .
N1 C13 1.447(6) .
N1 C12 1.450(6) .
N12 C11 1.368(6) .
N12 C24 1.446(6) .
N12 C12 1.458(6) .
N15 C27 1.362(6) .
N15 C15 1.448(6) .
N15 C26 1.457(6) .
N8 C7 1.380(6) .
N8 C8 1.440(6) .
N8 C20 1.442(6) .
N20 C31 1.369(6) .
N20 C20 1.439(6) .
N20 C32 1.440(6) .
N11 C11 1.372(6) .
N11 C23 1.443(6) .
N11 C10 1.450(6) .
N5 C5 1.375(6) .
N5 C17 1.437(6) .
N5 C4 1.445(6) .
N9 C9 1.371(6) .
N9 C21 1.444(6) .
N9 C8 1.455(6) .
N6 C5 1.382(6) .
N6 C18 1.439(6) .
N6 C6 1.447(6) .
N18 C29 1.359(6) .
N18 C30 1.445(6) .
N18 C18 1.448(6) .
N16 C27 1.368(6) .
N16 C16 1.432(6) .
N16 C28 1.456(5) .
N22 C33 1.359(6) .
N22 C22 1.459(6) .
N22 C34 1.463(6) .
N10 C9 1.377(6) .
N10 C22 1.452(6) .
N10 C10 1.464(5) .
N21 C33 1.380(6) .
N21 C21 1.451(6) .
N21 C32 1.451(6) .
N4 C3 1.372(6) .
N4 C16 1.457(6) .
N4 C4 1.464(6) .
N3 C3 1.378(6) .
N3 C15 1.447(6) .
N3 C2 1.459(6) .
C19 C20 1.563(7) .
C21 C22 1.559(6) .
C13 C14 1.571(7) .
C24 C23 1.540(6) .
C17 C18 1.536(6) .
C15 C16 1.576(6) .
