#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:27:12 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224262 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/12/7701228.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_7701228
loop_
_publ_author_name
'Stein, Timo'
'Hoffmann, Frank'
'Fröba, Michael'
_publ_section_title
;
 A new set of metal-organic frameworks synthesised from
 diisophthalate-based, 2'-phosphorus-substituted m-terphenyl linker
 molecules.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15127
_journal_page_last               15135
_journal_paper_doi               10.1039/c9dt03044a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '(C34 H23 Mg2 O13.57 P), (C3 H7 N O)'
_chemical_formula_sum            'C37 H30 Mg2 N O14.57 P'
_chemical_formula_weight         801.35
_chemical_name_common            UHM-80
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-24 deposited with the CCDC.    2019-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   25.5448(4)
_cell_length_b                   25.5448(4)
_cell_length_c                   21.0016(4)
_cell_measurement_reflns_used    12226
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.5240
_cell_measurement_theta_min      4.5160
_cell_volume                     11868.3(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_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2063
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  28.00   1.00   25.00    --    0.00 -57.00   0.00  101
  2  ω    -28.00  73.00   1.00   25.00    --    0.00  57.00   0.00  101
  3  ω    -76.00  33.00   1.00   25.00    --    0.00 -77.00 -90.00  109
  4  ω     29.00 138.00   1.00   50.00    --   61.65  77.00-140.61  109
  5  ω      1.00 103.00   1.00   50.00    --   61.65 -99.00 -90.00  102
  6  ω     29.00 137.00   1.00   50.00    --   61.65  76.00  92.30  108
  7  ω    -11.00  90.00   1.00   50.00    --   61.65 -57.00 -60.00  101
  8  ω     29.00 138.00   1.00   50.00    --   61.65  77.00 -60.00  109
  9  ω     29.00 138.00   1.00   50.00    --   61.65  77.00  30.00  109
 10  ω     23.00 118.00   1.00   50.00    --   61.65-125.00 150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0565251000
_diffrn_orient_matrix_UB_12      0.0146741000
_diffrn_orient_matrix_UB_13      0.0395791000
_diffrn_orient_matrix_UB_21      -0.0376417000
_diffrn_orient_matrix_UB_22      -0.0150568000
_diffrn_orient_matrix_UB_23      0.0616088000
_diffrn_orient_matrix_UB_31      -0.0154532000
_diffrn_orient_matrix_UB_32      -0.0663568000
_diffrn_orient_matrix_UB_33      -0.0051986000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20838
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        51.528
_diffrn_reflns_theta_max         51.528
_diffrn_reflns_theta_min         4.518
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80942
_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            colorless
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_description       plate
_exptl_crystal_F_000             3731
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 1256 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     254
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0785
_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)+(0.1380P)²+30.0613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.1975
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                2853
_reflns_number_total             3130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03044a2.cif
_cod_data_source_block           UHM-80
_cod_depositor_comments
'Adding full bibliography for 7701221--7701232.cif.'
_cod_original_cell_volume        11868.3(4)
_cod_database_code               7701228
_shelx_shelxl_version_number     2018/3
_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.
;
_cell_oxdiff_length_a            25.5326(10)
_cell_oxdiff_length_b            25.5477(9)
_cell_oxdiff_length_c            20.9854(8)
_cell_oxdiff_angle_alpha         89.985(3)
_cell_oxdiff_angle_beta          89.993(3)
_cell_oxdiff_angle_gamma         119.968(4)
_cell_oxdiff_volume              11858.6(8)
_cell_oxdiff_measurement_reflns_used 12225
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.967
_oxdiff_exptl_absorpt_empirical_full_min 0.621
_oxdiff_exptl_absorpt_empirical_full_max 1.417
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
C10 C 0.5870(4) 0.6147(4) 0.4957(4) 0.034(2) Uani 1 1 d . . . . .
C11 C 0.6126(4) 0.6689(4) 0.4620(4) 0.035(2) Uani 1 1 d . . . . .
H11 H 0.587584 0.677669 0.435780 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6735(4) 0.7101(4) 0.4659(4) 0.0312(19) Uani 1 1 d . . . . .
C13 C 0.7109(4) 0.6971(4) 0.5040(4) 0.036(2) Uani 1 1 d . . . . .
H13 H 0.752915 0.725161 0.507410 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6850(4) 0.6425(4) 0.5363(4) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.6229(4) 0.6016(4) 0.5308(4) 0.035(2) Uani 1 1 d . . . . .
H15 H 0.605861 0.563858 0.552309 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6989(4) 0.7677(4) 0.4283(5) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.7235(4) 0.6255(4) 0.5772(5) 0.045(2) Uani 1 1 d . . . . .
C20 C 0.4876(3) 0.5124(3) 0.4844(5) 0.030(3) Uani 1 2 d S T P . .
C21 C 0.5199(4) 0.5768(4) 0.4950(4) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.4867(4) 0.6069(4) 0.5060(5) 0.045(2) Uani 1 1 d . . . . .
H22 H 0.508080 0.649612 0.510176 0.054 Uiso 1 1 calc R U . . .
C23 C 0.4240(3) 0.5760(3) 0.5108(7) 0.049(4) Uani 1 2 d S T P . .
H23 H 0.402764 0.597237 0.517226 0.059 Uiso 1 2 calc R U P . .
C40 C 0.4808(4) 0.4111(4) 0.4115(4) 0.040(2) Uani 1 1 d . . . . .
C41 C 0.4855(6) 0.3599(5) 0.4175(6) 0.068(3) Uani 1 1 d . . . . .
H41 H 0.508838 0.355944 0.450354 0.082 Uiso 1 1 calc R U . . .
C42 C 0.4541(7) 0.3139(5) 0.3726(7) 0.080(4) Uani 1 1 d . . . . .
H42 H 0.457866 0.278769 0.374707 0.096 Uiso 1 1 calc R U . . .
C43 C 0.4196(7) 0.3171(6) 0.3277(7) 0.083(4) Uani 1 1 d . . . . .
H43 H 0.397726 0.283687 0.299931 0.099 Uiso 1 1 calc R U . . .
C44 C 0.4151(5) 0.3687(5) 0.3206(5) 0.064(3) Uani 1 1 d . . . . .
H44 H 0.390742 0.371718 0.288336 0.077 Uiso 1 1 calc R U . . .
C45 C 0.4479(4) 0.4157(5) 0.3630(5) 0.049(2) Uani 1 1 d . . . . .
H45 H 0.447311 0.452389 0.357978 0.059 Uiso 1 1 calc R U . . .
N100 N 0.2355(4) 0.4710(7) 0.5289(6) 0.073(4) Uani 1 2 d DS T P . .
O100 O 0.2757(6) 0.5514(12) 0.4658(12) 0.188(11) Uani 1 2 d DS T P . .
C100 C 0.2502(7) 0.5003(13) 0.4728(11) 0.118(9) Uani 1 2 d DS T P . .
H100 H 0.238058 0.476116 0.435484 0.141 Uiso 1 2 calc R U P . .
C101 C 0.2033(4) 0.4066(9) 0.5258(8) 0.080(5) Uani 1 2 d DS T P . .
H10A H 0.194938 0.389877 0.568996 0.121 Uiso 1 2 calc R U P . .
H10B H 0.165060 0.392769 0.503075 0.121 Uiso 0.5 1 calc R U P . .
H10C H 0.227708 0.392769 0.503075 0.121 Uiso 0.5 1 calc R U P . .
C102 C 0.2514(5) 0.5028(10) 0.5877(9) 0.092(6) Uani 1 2 d DS T P . .
H10D H 0.236915 0.473830 0.622957 0.137 Uiso 1 2 calc R U P . .
H10E H 0.295456 0.528263 0.590290 0.137 Uiso 0.5 1 calc R U P . .
H10F H 0.232808 0.528263 0.590290 0.137 Uiso 0.5 1 calc R U P . .
O10 O 0.7532(4) 0.8074(4) 0.4365(5) 0.094(3) Uani 1 1 d . . . . .
O11 O 0.6637(3) 0.7746(2) 0.3925(3) 0.0370(15) Uani 1 1 d . . . . .
O12 O 0.7762(2) 0.6659(3) 0.5881(3) 0.0365(15) Uani 1 1 d . . . . .
O13 O 0.6998(3) 0.5713(3) 0.5935(5) 0.096(4) Uani 1 1 d . . . . .
O40 O 0.5494(4) 0.4506(4) 0.5191(9) 0.075(9) Uani 0.57(3) 2 d S T . . .
O50 O 0.87985(19) 0.7597(4) 0.6541(5) 0.048(2) Uani 1 2 d DS T P . .
H50A H 0.891(3) 0.781(5) 0.615(3) 0.072 Uiso 1 2 d DS U P . .
H50B H 0.893(2) 0.787(5) 0.688(4) 0.072 Uiso 1 2 d DS U P . .
O60 O 0.78423(18) 0.5685(4) 0.6637(4) 0.043(2) Uani 1 2 d S T P . .
Mg1 Mg 0.83379(8) 0.66757(16) 0.65848(19) 0.0267(9) Uani 1 2 d S T P A .
P40 P 0.52806(7) 0.47194(7) 0.46644(16) 0.0377(9) Uani 1 2 d S T P . .
Mg2A Mg 0.7646(2) 0.5292(4) 0.7483(5) 0.028(3) Uani 0.382(13) 2 d S T P A 1
O70A O 0.7783(8) 0.4606(8) 0.7210(8) 0.117(5) Uiso 0.382(13) 1 d . . P A 1
O80A O 0.7419(7) 0.4838(14) 0.8346(16) 0.080(9) Uiso 0.382(13) 2 d S . P A 1
Mg2B Mg 0.8244(6) 0.5211(5) 0.6748(6) 0.059(4) Uani 0.309(7) 1 d D . P A 2
O70B O 0.7783(8) 0.4606(8) 0.7210(8) 0.117(5) Uiso 0.309(7) 1 d . . P A 2
O80B O 0.8802(16) 0.4810(16) 0.6944(19) 0.119(9) Uiso 0.309(7) 1 d D . P A 2
O90B O 0.8014(18) 0.4541(15) 0.5924(15) 0.119(9) Uiso 0.309(7) 1 d D . P A 2
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'
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'
P P 0.2955 0.4335 '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'
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
C15 C10 C11 119.1(8) . .
C15 C10 C21 123.4(8) . .
C11 C10 C21 117.3(7) . .
C12 C11 C10 121.2(8) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 119.7(8) . .
C11 C12 C16 119.1(7) . .
C13 C12 C16 121.2(8) . .
C14 C13 C12 118.6(8) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C13 C14 C15 120.1(8) . .
C13 C14 C17 120.9(8) . .
C15 C14 C17 119.0(8) . .
C10 C15 C14 121.2(8) . .
C10 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
O11 C16 O10 123.3(9) . .
O11 C16 C12 117.8(8) . .
O10 C16 C12 118.8(8) . .
O12 C17 O13 126.5(8) . .
O12 C17 C14 116.9(8) . .
O13 C17 C14 116.5(8) . .
C21 C20 C21 117.7(11) 4_665 .
C21 C20 P40 121.0(5) 4_665 .
C21 C20 P40 121.0(5) . .
C22 C21 C20 119.2(8) . .
C22 C21 C10 116.8(8) . .
C20 C21 C10 124.0(8) . .
C23 C22 C21 122.3(9) . .
C23 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
C22 C23 C22 118.5(12) . 4_665
C22 C23 H23 120.8 . .
C22 C23 H23 120.8 4_665 .
C45 C40 C41 120.0(10) . .
C45 C40 P40 125.0(8) . .
C41 C40 P40 114.6(8) . .
C40 C41 C42 116.7(12) . .
C40 C41 H41 121.6 . .
C42 C41 H41 121.6 . .
C43 C42 C41 123.2(12) . .
C43 C42 H42 118.4 . .
C41 C42 H42 118.4 . .
C42 C43 C44 120.6(12) . .
C42 C43 H43 119.7 . .
C44 C43 H43 119.7 . .
C43 C44 C45 117.0(12) . .
C43 C44 H44 121.5 . .
C45 C44 H44 121.5 . .
C40 C45 C44 122.3(10) . .
C40 C45 H45 118.8 . .
C44 C45 H45 118.8 . .
C100 N100 C102 121.5(19) . .
C100 N100 C101 116.2(18) . .
C102 N100 C101 122.3(15) . .
O100 C100 N100 126(3) . .
O100 C100 H100 116.8 . .
N100 C100 H100 116.8 . .
N100 C101 H10A 109.5 . .
N100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
N100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N100 C102 H10D 109.5 . .
N100 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
N100 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
C16 O10 Mg2A 133.2(7) . 14_654
C16 O10 Mg2B 115.1(8) . 16_664
Mg2A O10 Mg2B 59.4(4) 14_654 16_664
C16 O11 Mg1 139.9(6) . 14_654
C17 O12 Mg1 127.7(6) . .
C17 O13 Mg2B 138.1(9) . 5_655
Mg1 O50 H50A 122(8) . .
Mg1 O50 H50B 128(8) . .
H50A O50 H50B 110(7) . .
Mg2B O60 Mg2B 113.3(8) 5_655 .
Mg2B O60 Mg1 122.8(4) 5_655 .
Mg2B O60 Mg1 122.8(4) . .
Mg2A O60 Mg1 118.9(5) . .
O11 Mg1 O11 91.9(4) 10_665 9_565
O11 Mg1 O50 90.5(3) 10_665 .
O11 Mg1 O50 90.5(3) 9_565 .
O11 Mg1 O12 178.4(3) 10_665 .
O11 Mg1 O12 89.6(2) 9_565 .
O50 Mg1 O12 89.2(3) . .
O11 Mg1 O12 89.6(2) 10_665 5_655
O11 Mg1 O12 178.4(3) 9_565 5_655
O50 Mg1 O12 89.2(3) . 5_655
O12 Mg1 O12 88.8(3) . 5_655
O11 Mg1 O60 89.3(3) 10_665 .
O11 Mg1 O60 89.3(3) 9_565 .
O50 Mg1 O60 179.7(5) . .
O12 Mg1 O60 91.0(3) . .
O12 Mg1 O60 91.0(3) 5_655 .
O11 Mg1 Mg2A 69.8(2) 10_665 .
O11 Mg1 Mg2A 69.8(2) 9_565 .
O50 Mg1 Mg2A 150.9(4) . .
O12 Mg1 Mg2A 111.1(2) . .
O12 Mg1 Mg2A 111.1(2) 5_655 .
O60 Mg1 Mg2A 28.8(3) . .
O11 Mg1 Mg2B 106.0(3) 10_665 5_655
O11 Mg1 Mg2B 68.4(3) 9_565 5_655
O50 Mg1 Mg2B 153.2(2) . 5_655
O12 Mg1 Mg2B 74.8(3) . 5_655
O12 Mg1 Mg2B 111.4(3) 5_655 5_655
O60 Mg1 Mg2B 26.8(2) . 5_655
Mg2A Mg1 Mg2B 36.3(2) . 5_655
O11 Mg1 Mg2B 68.4(3) 10_665 .
O11 Mg1 Mg2B 106.0(3) 9_565 .
O50 Mg1 Mg2B 153.2(2) . .
O12 Mg1 Mg2B 111.4(3) . .
O12 Mg1 Mg2B 74.8(2) 5_655 .
O60 Mg1 Mg2B 26.8(2) . .
Mg2B Mg1 Mg2B 53.2(4) 5_655 .
O40 P40 C40 111.9(6) . .
O40 P40 C40 111.9(6) . 4_665
C40 P40 C40 98.4(6) . 4_665
O40 P40 C20 118.7(9) . .
C40 P40 C20 107.0(4) . .
C40 P40 C20 107.0(4) 4_665 .
O60 Mg2A O70A 94.2(7) . 5_655
O60 Mg2A O70A 94.2(7) . .
O70A Mg2A O70A 74.1(10) 5_655 .
O60 Mg2A O80A 177.0(11) . .
O70A Mg2A O80A 83.4(9) 5_655 .
O70A Mg2A O80A 83.4(9) . .
O60 Mg2A O10 87.7(4) . 10_665
O70A Mg2A O10 161.5(7) 5_655 10_665
O70A Mg2A O10 87.4(6) . 10_665
O80A Mg2A O10 94.0(6) . 10_665
O60 Mg2A O10 87.7(4) . 9_565
O70A Mg2A O10 87.4(6) 5_655 9_565
O70A Mg2A O10 161.5(7) . 9_565
O80A Mg2A O10 94.0(6) . 9_565
O10 Mg2A O10 111.1(8) 10_665 9_565
O60 Mg2A Mg1 32.3(3) . .
O70A Mg2A Mg1 119.1(6) 5_655 .
O70A Mg2A Mg1 119.1(6) . .
O80A Mg2A Mg1 150.7(10) . .
O10 Mg2A Mg1 70.4(3) 10_665 .
O10 Mg2A Mg1 70.4(3) 9_565 .
O70B Mg2B O60 106.9(9) . .
O60 Mg2B O13 81.0(5) . 5_655
O70B Mg2B O80B 77.5(12) . .
O60 Mg2B O80B 171.1(12) . .
O13 Mg2B O80B 97.5(12) 5_655 .
O70B Mg2B O90B 87.1(13) . .
O60 Mg2B O90B 110.7(11) . .
O13 Mg2B O90B 72.5(11) 5_655 .
O80B Mg2B O90B 76.9(15) . .
O70B Mg2B O10 88.1(8) . 10_665
O60 Mg2B O10 81.6(5) . 10_665
O13 Mg2B O10 111.9(6) 5_655 10_665
O80B Mg2B O10 90.8(12) . 10_665
O90B Mg2B O10 167.6(11) . 10_665
O70B Mg2B Mg2B 76.2(7) . 5_655
O60 Mg2B Mg2B 33.3(4) . 5_655
O13 Mg2B Mg2B 105.4(4) 5_655 5_655
O80B Mg2B Mg2B 153.2(10) . 5_655
O90B Mg2B Mg2B 96.7(10) . 5_655
O10 Mg2B Mg2B 93.3(4) 10_665 5_655
O70B Mg2B Mg1 130.2(8) . .
O60 Mg2B Mg1 30.4(3) . .
O13 Mg2B Mg1 64.9(3) 5_655 .
O80B Mg2B Mg1 141.4(11) . .
O90B Mg2B Mg1 123.8(10) . .
O10 Mg2B Mg1 67.5(3) 10_665 .
Mg2B Mg2B Mg1 63.40(19) 5_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C10 C15 1.345(12) .
C10 C11 1.393(12) .
C10 C21 1.489(12) .
C11 C12 1.377(12) .
C11 H11 0.9500 .
C12 C13 1.406(12) .
C12 C16 1.500(13) .
C13 C14 1.387(13) .
C13 H13 0.9500 .
C14 C15 1.402(13) .
C14 C17 1.522(13) .
C15 H15 0.9500 .
C16 O11 1.249(11) .
C16 O10 1.257(11) .
C17 O12 1.243(11) .
C17 O13 1.249(11) .
C20 C21 1.442(11) 4_665
C20 C21 1.442(11) .
C20 P40 1.827(13) .
C21 C22 1.419(13) .
C22 C23 1.391(12) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C40 C45 1.363(14) .
C40 C41 1.377(15) .
C40 P40 1.824(10) .
C41 C42 1.403(17) .
C41 H41 0.9500 .
C42 C43 1.321(19) .
C42 H42 0.9500 .
C43 C44 1.388(18) .
C43 H43 0.9500 .
C44 C45 1.389(15) .
C44 H44 0.9500 .
C45 H45 0.9500 .
N100 C100 1.34(2) .
N100 C102 1.420(18) .
N100 C101 1.428(19) .
O100 C100 1.14(2) .
C100 H100 0.9500 .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C102 H10F 0.9800 .
O10 Mg2A 2.143(9) 14_654
O10 Mg2B 2.389(16) 16_664
O11 Mg1 2.037(6) 14_654
O12 Mg1 2.070(6) .
O13 Mg2B 2.114(14) 5_655
O40 P40 1.455(17) .
O50 Mg1 2.040(9) .
O50 H50A 0.95(3) .
O50 H50B 0.94(3) .
O60 Mg2B 1.953(12) 5_655
O60 Mg2B 1.954(12) .
O60 Mg2A 1.978(12) .
O60 Mg1 2.195(9) .
Mg1 Mg2A 3.595(10) .
Mg1 Mg2B 3.644(12) 5_655
Mg1 Mg2B 3.645(12) .
Mg2A O70A 2.034(19) 5_655
Mg2A O70A 2.034(19) .
Mg2A O80A 2.07(3) .
Mg2B O70B 1.70(2) .
Mg2B O80B 2.17(3) .
Mg2B O90B 2.29(3) .
Mg2B Mg2B 3.26(2) 5_655
