#------------------------------------------------------------------------------
#$Date: 2020-12-04 04:14:08 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259508 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/82/4518229.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_4518229
loop_
_publ_author_name
'Rodríguez, Israel'
'Flores Bello, Jeaninna'
'Marie Serrano Valcárcel, Joyce'
'López-Mejías, Vilmalí'
_publ_section_title
;
 Design of Potential Pharmaceutical-Based Metal Complexes Derived from
 Cromolyn a Mast Cell Stabilizer
;
_journal_issue                   46
_journal_name_full               'ACS Omega'
_journal_page_first              29714
_journal_page_last               29721
_journal_paper_doi               10.1021/acsomega.0c03320
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C23 H24 Mg O16, H2 O'
_chemical_formula_sum            'C23 H26 Mg O17'
_chemical_formula_weight         598.75
_chemical_name_systematic        'Cromolyn-Mg metal complex'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-07-03
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-03 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                100.8990(10)
_cell_angle_beta                 98.9160(10)
_cell_angle_gamma                93.5560(10)
_cell_formula_units_Z            2
_cell_length_a                   7.34210(10)
_cell_length_b                   10.37410(10)
_cell_length_c                   16.8517(2)
_cell_measurement_reflns_used    11636
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.6270
_cell_measurement_theta_min      2.6990
_cell_volume                     1239.64(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -15.00   0.50    0.50    --  -41.24 -77.00 -80.00  186
  2  ω    -68.00  25.00   0.50    0.50    --  -41.24  77.00  46.00  186
  3  ω     70.00 158.00   0.50    0.50    --   96.95  77.00  46.00  176
  4  ω     30.00 123.00   0.50    0.50    --   96.95 -77.00 -80.00  186
  5  ω    -68.00  25.00   0.50    0.50    --  -41.24  77.00 120.00  186
  6  ω   -113.00 -25.00   0.50    0.50    --  -41.24 -21.00 120.00  176
  7  ω   -108.00 -15.00   0.50    0.50    --  -41.24 -77.00-180.00  186
  8  ω    -79.00  17.00   0.50    0.50    --  -41.24 104.00 150.00  192
  9  ω   -109.00 -29.00   0.50    0.50    --  -41.24 -32.00-180.00  160
 10  ω     15.00 108.00   0.50    0.50    --   41.24  77.00  46.00  186
 11  ω    -31.00  58.00   0.50    0.50    --   41.24 -21.00-120.00  178
 12  ω    -27.00  53.00   0.50    0.50    --   41.24 -32.00  30.00  160
 13  ω    -25.00  68.00   0.50    0.50    --   41.24 -77.00 -80.00  186
 14  ω    -17.00  79.00   0.50    0.50    --   41.24-104.00-150.00  192
 15  ω     75.00 158.00   0.50    0.50    --   96.95  17.00-180.00  166
 16  ω     28.00 127.00   0.50    0.50    --   96.95 -87.00-180.00  198
 17  ω     77.00 158.00   0.50    0.50    --   96.95 117.00 -30.00  162
 18  ω     23.00 109.00   0.50    0.50    --   96.95 -96.00 -30.00  172
 19  ω     29.00 109.00   0.50    0.50    --   96.95 -33.00 -90.00  160
 20  ω     61.00 158.00   0.50    0.50    --   96.95 145.00 -90.00  194
 21  ω     31.00 132.00   0.50    0.50    --   96.95-145.00-120.00  202
 22  ω     80.00 158.00   0.50    0.50    --   96.95  96.00-180.00  156
 23  ω     31.00 132.00   0.50    0.50    --   96.95-145.00-180.00  202
 24  ω     77.00 158.00   0.50    0.50    --   96.95  50.00 150.00  162
 25  ω     76.00 158.00   0.50    0.50    --   96.95  59.00-120.00  164
 26  ω     80.00 158.00   0.50    0.50    --   96.95  96.00  60.00  156
 27  ω     30.00 113.00   0.50    0.50    --   96.95-117.00 -60.00  166
 28  ω     30.00 113.00   0.50    0.50    --   96.95-117.00 -90.00  166
 29  ω     77.00 158.00   0.50    0.50    --   96.95 117.00   0.00  162
 30  ω     30.00 123.00   0.50    0.50    --   96.95 -77.00  30.00  186
 31  ω     84.00 158.00   0.50    0.50    --   96.95  33.00 -30.00  148
 32  ω     29.00 109.00   0.50    0.50    --   96.95 -33.00 150.00  160
 33  ω     30.00 113.00   0.50    0.50    --   96.95-117.00  60.00  166
 34  ω     31.00 121.00   0.50    0.50    --   96.95 -68.00 -30.00  180
 35  ω     32.00 113.00   0.50    0.50    --   96.95 -42.00  60.00  162
 36  ω     73.00 158.00   0.50    0.50    --   96.95  68.00  90.00  170
 37  ω   -108.00 -15.00   0.50    0.50    --  -41.24 -77.00  30.00  186
 38  ω   -108.00 -15.00   0.50    0.50    --  -41.24 -77.00   0.00  186
 39  ω   -108.00 -15.00   0.50    0.50    --  -41.24 -77.00  90.00  186
 40  ω    -58.00  31.00   0.50    0.50    --  -41.24  21.00-150.00  178
 41  ω   -108.00 -15.00   0.50    0.50    --  -41.24 -77.00  60.00  186
 42  ω   -107.00 -18.00   0.50    0.50    --  -41.24 -65.00-150.00  178
 43  ω   -107.00 -18.00   0.50    0.50    --  -41.24 -65.00 120.00  178
 44  ω   -108.00 -15.00   0.50    0.50    --  -41.24 -77.00 -60.00  186
 45  ω     15.00 108.00   0.50    0.50    --   41.24  77.00-150.00  186
 46  ω     15.00 108.00   0.50    0.50    --   41.24  77.00 -90.00  186
 47  ω    -27.00  53.00   0.50    0.50    --   41.24 -32.00-150.00  160
 48  ω     15.00 108.00   0.50    0.50    --   41.24  77.00 -60.00  186
 49  ω     18.00 107.00   0.50    0.50    --   41.24  65.00   0.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1016523000
_diffrn_orient_matrix_UB_12      0.0457113000
_diffrn_orient_matrix_UB_13      -0.0753801000
_diffrn_orient_matrix_UB_21      -0.1875331000
_diffrn_orient_matrix_UB_22      -0.0384935000
_diffrn_orient_matrix_UB_23      0.0235253000
_diffrn_orient_matrix_UB_31      0.0034295000
_diffrn_orient_matrix_UB_32      0.1396549000
_diffrn_orient_matrix_UB_33      0.0518646000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19570
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.847
_diffrn_reflns_theta_min         2.710
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.460
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0455
_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)+(0.0663P)²+1.3858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4196
_reflns_number_total             4543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c03320_si_003.cif
_cod_data_source_block           19vlmirr001
_cod_depositor_comments
'Adding full bibliography for 4518227--4518229.cif.'
_cod_database_code               4518229
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C23H16O17N2Mg2
_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_max   0.986
_shelx_estimated_absorpt_t_min   0.804
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Free rotating group:
 O17(H17A)
2.b Rotating group:
 O12(H12A)
2.c Ternary CH refined with riding coordinates:
 C12(H12)
2.d Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13C,H13D)
2.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C15(H15), C16(H16), C17(H17), C21(H21)
2.f Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_olex2_exptl_crystal_mounting_method 'in paratone oil. '
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.223
_oxdiff_exptl_absorpt_empirical_full_min 0.825
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
Mg1 Mg 0.72919(9) -0.06777(6) 0.87879(4) 0.01569(17) Uani 1 1 d . . . . .
O1 O 0.6795(2) 0.05501(14) 0.79837(9) 0.0239(3) Uani 1 1 d . . . . .
O2 O 0.6043(2) -0.06316(14) 0.66993(9) 0.0243(3) Uani 1 1 d . . . . .
O3 O 0.5480(2) 0.50866(13) 0.76973(8) 0.0205(3) Uani 1 1 d . . . . .
O4 O 0.4943(2) 0.14882(13) 0.61554(8) 0.0177(3) Uani 1 1 d . . . . .
O5 O 0.3408(2) 0.59584(14) 0.64862(8) 0.0202(3) Uani 1 1 d . . . . .
O6 O 0.0749(2) 0.74036(16) 0.72665(10) 0.0276(4) Uani 1 1 d . . . . .
H6 H 0.130287 0.702202 0.760075 0.041 Uiso 1 1 calc GR . . . .
O7 O 0.1322(2) 1.01837(13) 0.71697(8) 0.0201(3) Uani 1 1 d . . . . .
O8 O 0.2325(2) 1.14886(13) 0.87375(8) 0.0193(3) Uani 1 1 d . . . . .
O9 O 0.1036(2) 1.48290(13) 0.79374(8) 0.0181(3) Uani 1 1 d . . . . .
O10 O 0.3001(2) 1.64374(14) 0.99161(9) 0.0235(3) Uani 1 1 d . . . . .
O11 O 0.2568(2) 1.71371(14) 0.87271(9) 0.0244(3) Uani 1 1 d . . . . .
O12 O 0.7767(3) -0.19545(16) 0.95759(9) 0.0304(4) Uani 1 1 d . . . . .
H12A H 0.753911 -0.160350 1.004770 0.046 Uiso 1 1 d GR . . . .
O13 O 0.8127(2) 0.09821(15) 0.96912(9) 0.0213(3) Uani 1 1 d . . . . .
O14 O 0.4669(2) -0.05900(18) 0.90271(14) 0.0402(5) Uani 1 1 d . . . . .
O15 O 0.6629(2) -0.22674(15) 0.78020(9) 0.0223(3) Uani 1 1 d . . . . .
O16 O 1.0008(2) -0.07365(16) 0.86191(10) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.6208(3) 0.03954(19) 0.72284(12) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.5626(3) 0.1653(2) 0.69686(12) 0.0167(4) Uani 1 1 d . . . . .
C3 C 0.5762(3) 0.2819(2) 0.74875(12) 0.0173(4) Uani 1 1 d . . . . .
H3 H 0.623249 0.286987 0.803883 0.021 Uiso 1 1 calc R . . . .
C4 C 0.5202(3) 0.40005(19) 0.72190(12) 0.0161(4) Uani 1 1 d . . . . .
C5 C 0.4319(3) 0.37939(19) 0.63551(12) 0.0156(4) Uani 1 1 d . . . . .
C6 C 0.4297(3) 0.25457(19) 0.58558(12) 0.0164(4) Uani 1 1 d . . . . .
C7 C 0.3632(3) 0.2276(2) 0.50145(12) 0.0189(4) Uani 1 1 d . . . . .
H7 H 0.365212 0.144150 0.469734 0.023 Uiso 1 1 calc R . . . .
C8 C 0.2946(3) 0.3285(2) 0.46685(12) 0.0189(4) Uani 1 1 d . . . . .
H8 H 0.253735 0.313418 0.410537 0.023 Uiso 1 1 calc R . . . .
C9 C 0.2849(3) 0.4529(2) 0.51434(12) 0.0184(4) Uani 1 1 d . . . . .
H9 H 0.234420 0.518625 0.489775 0.022 Uiso 1 1 calc R . . . .
C10 C 0.3503(3) 0.47857(19) 0.59793(12) 0.0167(4) Uani 1 1 d . . . . .
C11 C 0.2440(3) 0.6925(2) 0.61497(13) 0.0250(5) Uani 1 1 d . . . . .
H11A H 0.128400 0.651898 0.580882 0.030 Uiso 1 1 calc R . . . .
H11B H 0.317753 0.731678 0.581090 0.030 Uiso 1 1 calc R . . . .
C12 C 0.2058(3) 0.7966(2) 0.68345(13) 0.0233(5) Uani 1 1 d . . . . .
H12 H 0.321277 0.830624 0.721340 0.028 Uiso 1 1 calc R . . . .
C13 C 0.1200(3) 0.9069(2) 0.65035(13) 0.0259(5) Uani 1 1 d . . . . .
H13C H 0.184871 0.930175 0.608335 0.031 Uiso 1 1 calc R . . . .
H13D H -0.008553 0.880022 0.626071 0.031 Uiso 1 1 calc R . . . .
C14 C 0.0697(3) 1.13063(19) 0.69736(12) 0.0169(4) Uani 1 1 d . . . . .
C15 C -0.0246(3) 1.1381(2) 0.62088(12) 0.0193(4) Uani 1 1 d . . . . .
H15 H -0.052080 1.062556 0.579870 0.023 Uiso 1 1 calc R . . . .
C16 C -0.0787(3) 1.2586(2) 0.60512(12) 0.0198(4) Uani 1 1 d . . . . .
H16 H -0.144096 1.261703 0.553736 0.024 Uiso 1 1 calc R . . . .
C17 C -0.0377(3) 1.3731(2) 0.66364(12) 0.0190(4) Uani 1 1 d . . . . .
H17 H -0.073745 1.453103 0.652552 0.023 Uiso 1 1 calc R . . . .
C18 C 0.0598(3) 1.36483(19) 0.74023(12) 0.0166(4) Uani 1 1 d . . . . .
C19 C 0.1111(3) 1.24594(19) 0.76078(12) 0.0158(4) Uani 1 1 d . . . . .
C20 C 0.2049(3) 1.24935(19) 0.84473(12) 0.0164(4) Uani 1 1 d . . . . .
C21 C 0.2621(3) 1.3787(2) 0.89375(12) 0.0184(4) Uani 1 1 d . . . . .
H21 H 0.338040 1.387444 0.944413 0.022 Uiso 1 1 calc R . . . .
C22 C 0.2080(3) 1.4871(2) 0.86782(12) 0.0176(4) Uani 1 1 d . . . . .
C23 C 0.2593(3) 1.6275(2) 0.91561(13) 0.0199(4) Uani 1 1 d . . . . .
O17 O 0.8102(2) -0.45760(16) 0.91418(9) 0.0240(3) Uani 1 1 d . . . . .
H17A H 0.728871 -0.475645 0.870912 0.036 Uiso 1 1 d G . . . .
H12B H 0.790(5) -0.278(4) 0.948(2) 0.050(9) Uiso 1 1 d . . . . .
H17B H 0.789(4) -0.511(3) 0.940(2) 0.044(9) Uiso 1 1 d . . . . .
H15A H 0.642(5) -0.199(4) 0.731(2) 0.060(10) Uiso 1 1 d . . . . .
H14A H 0.401(5) -0.124(4) 0.897(2) 0.061(11) Uiso 1 1 d . . . . .
H14B H 0.392(7) 0.009(5) 0.882(3) 0.115(18) Uiso 1 1 d . . . . .
H13A H 0.762(5) 0.178(3) 0.971(2) 0.050(9) Uiso 1 1 d . . . . .
H13B H 0.884(6) 0.106(4) 1.014(3) 0.086(14) Uiso 1 1 d . . . . .
H15B H 0.612(4) -0.308(3) 0.7706(18) 0.039(8) Uiso 1 1 d . . . . .
H16A H 1.056(5) -0.006(4) 0.855(2) 0.049(10) Uiso 1 1 d . . . . .
H16B H 1.020(5) -0.132(4) 0.823(2) 0.066(11) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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
O1 Mg1 O12 178.58(7) . . ?
O1 Mg1 O13 87.45(7) . . ?
O1 Mg1 O15 88.49(6) . . ?
O1 Mg1 O16 91.68(7) . . ?
O12 Mg1 O13 93.96(7) . . ?
O12 Mg1 O15 90.11(7) . . ?
O12 Mg1 O16 88.48(7) . . ?
O13 Mg1 O15 173.91(7) . . ?
O14 Mg1 O1 90.39(8) . . ?
O14 Mg1 O12 89.51(9) . . ?
O14 Mg1 O13 89.32(8) . . ?
O14 Mg1 O15 95.26(8) . . ?
O14 Mg1 O16 176.61(8) . . ?
O16 Mg1 O13 88.10(7) . . ?
O16 Mg1 O15 87.48(7) . . ?
C1 O1 Mg1 135.10(13) . . ?
C2 O4 C6 118.82(15) . . ?
C10 O5 C11 117.79(16) . . ?
C12 O6 H6 109.5 . . ?
C14 O7 C13 116.47(15) . . ?
C22 O9 C18 119.26(15) . . ?
Mg1 O12 H12A 109.7 . . ?
Mg1 O12 H12B 130(2) . . ?
H12A O12 H12B 118.4 . . ?
Mg1 O13 H13A 125(2) . . ?
Mg1 O13 H13B 129(3) . . ?
H13A O13 H13B 106(3) . . ?
Mg1 O14 H14A 121(3) . . ?
Mg1 O14 H14B 118(3) . . ?
H14A O14 H14B 108(4) . . ?
Mg1 O15 H15A 111(2) . . ?
Mg1 O15 H15B 138(2) . . ?
H15A O15 H15B 107(3) . . ?
Mg1 O16 H16A 118(2) . . ?
Mg1 O16 H16B 115(3) . . ?
H16A O16 H16B 105(3) . . ?
O1 C1 C2 113.17(17) . . ?
O2 C1 O1 128.17(19) . . ?
O2 C1 C2 118.66(17) . . ?
O4 C2 C1 113.60(16) . . ?
C3 C2 O4 122.80(18) . . ?
C3 C2 C1 123.60(18) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.19(18) . . ?
C4 C3 H3 118.9 . . ?
O3 C4 C3 120.90(18) . . ?
O3 C4 C5 124.41(18) . . ?
C3 C4 C5 114.69(17) . . ?
C6 C5 C4 118.49(18) . . ?
C6 C5 C10 117.06(18) . . ?
C10 C5 C4 124.44(17) . . ?
O4 C6 C5 122.61(17) . . ?
O4 C6 C7 114.40(17) . . ?
C7 C6 C5 122.99(18) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 C6 117.90(18) . . ?
C8 C7 H7 121.1 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.52(18) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.17(19) . . ?
C10 C9 H9 119.9 . . ?
O5 C10 C5 116.19(17) . . ?
O5 C10 C9 123.64(18) . . ?
C9 C10 C5 120.17(18) . . ?
O5 C11 H11A 109.9 . . ?
O5 C11 H11B 109.9 . . ?
O5 C11 C12 109.03(17) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
O6 C12 C11 109.23(18) . . ?
O6 C12 H12 109.9 . . ?
O6 C12 C13 107.54(18) . . ?
C11 C12 H12 109.9 . . ?
C13 C12 C11 110.47(18) . . ?
C13 C12 H12 109.9 . . ?
O7 C13 C12 108.28(17) . . ?
O7 C13 H13C 110.0 . . ?
O7 C13 H13D 110.0 . . ?
C12 C13 H13C 110.0 . . ?
C12 C13 H13D 110.0 . . ?
H13C C13 H13D 108.4 . . ?
O7 C14 C15 123.93(18) . . ?
O7 C14 C19 115.82(17) . . ?
C15 C14 C19 120.23(18) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.19(19) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.70(19) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 121.2 . . ?
C16 C17 C18 117.67(18) . . ?
C18 C17 H17 121.2 . . ?
O9 C18 C17 114.44(17) . . ?
O9 C18 C19 122.31(17) . . ?
C17 C18 C19 123.24(18) . . ?
C14 C19 C20 125.11(18) . . ?
C18 C19 C14 116.86(18) . . ?
C18 C19 C20 118.03(17) . . ?
O8 C20 C19 123.79(18) . . ?
O8 C20 C21 120.84(18) . . ?
C21 C20 C19 115.36(17) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.25(19) . . ?
C22 C21 H21 119.4 . . ?
O9 C22 C23 112.00(17) . . ?
C21 C22 O9 122.91(18) . . ?
C21 C22 C23 125.06(19) . . ?
O10 C23 O11 127.73(19) . . ?
O10 C23 C22 117.31(18) . . ?
O11 C23 C22 114.95(18) . . ?
H17A O17 H17B 105.9 . . ?
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
Mg1 O1 2.0371(16) . ?
Mg1 O12 2.0538(17) . ?
Mg1 O13 2.0607(16) . ?
Mg1 O14 2.0318(19) . ?
Mg1 O15 2.0810(16) . ?
Mg1 O16 2.0606(17) . ?
O1 C1 1.255(2) . ?
O2 C1 1.239(2) . ?
O3 C4 1.240(2) . ?
O4 C2 1.359(2) . ?
O4 C6 1.372(2) . ?
O5 C10 1.360(2) . ?
O5 C11 1.418(2) . ?
O6 H6 0.8200 . ?
O6 C12 1.450(3) . ?
O7 C13 1.439(2) . ?
O7 C14 1.357(2) . ?
O8 C20 1.247(2) . ?
O9 C18 1.364(2) . ?
O9 C22 1.352(2) . ?
O10 C23 1.246(3) . ?
O11 C23 1.251(3) . ?
O12 H12A 0.8555 . ?
O12 H12B 0.85(4) . ?
O13 H13A 0.93(4) . ?
O13 H13B 0.83(5) . ?
O14 H14A 0.79(4) . ?
O14 H14B 1.00(5) . ?
O15 H15A 0.92(4) . ?
O15 H15B 0.87(3) . ?
O16 H16A 0.82(4) . ?
O16 H16B 0.84(4) . ?
C1 C2 1.518(3) . ?
C2 C3 1.340(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.446(3) . ?
C4 C5 1.469(3) . ?
C5 C6 1.402(3) . ?
C5 C10 1.423(3) . ?
C6 C7 1.395(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.498(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.497(3) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C14 C15 1.384(3) . ?
C14 C19 1.427(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(3) . ?
C18 C19 1.401(3) . ?
C19 C20 1.467(3) . ?
C20 C21 1.436(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.343(3) . ?
C22 C23 1.518(3) . ?
O17 H17A 0.8502 . ?
O17 H17B 0.79(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C1 O2 -14.2(4) . . . . ?
Mg1 O1 C1 C2 165.01(14) . . . . ?
O1 C1 C2 O4 -178.35(17) . . . . ?
O1 C1 C2 C3 1.4(3) . . . . ?
O2 C1 C2 O4 0.9(3) . . . . ?
O2 C1 C2 C3 -179.3(2) . . . . ?
O3 C4 C5 C6 172.16(19) . . . . ?
O3 C4 C5 C10 -6.7(3) . . . . ?
O4 C2 C3 C4 -0.5(3) . . . . ?
O4 C6 C7 C8 179.50(18) . . . . ?
O5 C11 C12 O6 -67.4(2) . . . . ?
O5 C11 C12 C13 174.54(18) . . . . ?
O6 C12 C13 O7 76.3(2) . . . . ?
O7 C14 C15 C16 -177.86(19) . . . . ?
O7 C14 C19 C18 175.54(17) . . . . ?
O7 C14 C19 C20 -3.6(3) . . . . ?
O8 C20 C21 C22 -169.4(2) . . . . ?
O9 C18 C19 C14 -175.26(18) . . . . ?
O9 C18 C19 C20 3.9(3) . . . . ?
O9 C22 C23 O10 157.07(18) . . . . ?
O9 C22 C23 O11 -23.6(3) . . . . ?
C1 C2 C3 C4 179.74(18) . . . . ?
C2 O4 C6 C5 0.3(3) . . . . ?
C2 O4 C6 C7 179.76(17) . . . . ?
C2 C3 C4 O3 -174.1(2) . . . . ?
C2 C3 C4 C5 5.4(3) . . . . ?
C3 C4 C5 C6 -7.4(3) . . . . ?
C3 C4 C5 C10 173.77(18) . . . . ?
C4 C5 C6 O4 4.9(3) . . . . ?
C4 C5 C6 C7 -174.58(18) . . . . ?
C4 C5 C10 O5 -6.1(3) . . . . ?
C4 C5 C10 C9 174.30(19) . . . . ?
C5 C6 C7 C8 -1.0(3) . . . . ?
C6 O4 C2 C1 177.18(16) . . . . ?
C6 O4 C2 C3 -2.6(3) . . . . ?
C6 C5 C10 O5 175.03(17) . . . . ?
C6 C5 C10 C9 -4.6(3) . . . . ?
C6 C7 C8 C9 -2.3(3) . . . . ?
C7 C8 C9 C10 2.0(3) . . . . ?
C8 C9 C10 O5 -178.02(18) . . . . ?
C8 C9 C10 C5 1.6(3) . . . . ?
C10 O5 C11 C12 164.89(18) . . . . ?
C10 C5 C6 O4 -176.16(18) . . . . ?
C10 C5 C6 C7 4.4(3) . . . . ?
C11 O5 C10 C5 -173.83(18) . . . . ?
C11 O5 C10 C9 5.8(3) . . . . ?
C11 C12 C13 O7 -164.60(19) . . . . ?
C13 O7 C14 C15 8.7(3) . . . . ?
C13 O7 C14 C19 -169.66(18) . . . . ?
C14 O7 C13 C12 176.55(18) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C14 C19 C20 O8 -11.9(3) . . . . ?
C14 C19 C20 C21 169.15(19) . . . . ?
C15 C14 C19 C18 -2.9(3) . . . . ?
C15 C14 C19 C20 177.96(19) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 O9 176.88(18) . . . . ?
C16 C17 C18 C19 -2.4(3) . . . . ?
C17 C18 C19 C14 4.0(3) . . . . ?
C17 C18 C19 C20 -176.85(18) . . . . ?
C18 O9 C22 C21 -4.3(3) . . . . ?
C18 O9 C22 C23 174.16(17) . . . . ?
C18 C19 C20 O8 168.95(19) . . . . ?
C18 C19 C20 C21 -10.0(3) . . . . ?
C19 C14 C15 C16 0.4(3) . . . . ?
C19 C20 C21 C22 9.5(3) . . . . ?
C20 C21 C22 O9 -2.6(3) . . . . ?
C20 C21 C22 C23 179.22(19) . . . . ?
C21 C22 C23 O10 -24.5(3) . . . . ?
C21 C22 C23 O11 154.8(2) . . . . ?
C22 O9 C18 C17 -175.87(17) . . . . ?
C22 O9 C18 C19 3.4(3) . . . . ?
