 
data_lombardoite
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         lombardoite
_chemical_name_common             lombardoite
_chemical_formula_moiety
'Al0.202 As1.637 H1 Mn0.80 O9 V0.365, 1.789(Ba), 0.211(Sr)'
_chemical_formula_sum
 'Al0.202 H1 As1.637 Ba1.789 Mn0.80 O9 Sr0.211 V0.365' 
_chemical_formula_weight          	599.6

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Al'  'Al'   0.0645   0.0514
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'As'  'As'   0.0499   2.0058
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ba'  'Ba'  -0.3244   2.2819
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mn'  'Mn'   0.3368   0.7283
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sr'  'Sr'  -1.5307   3.2498
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'V'  'V'   0.3005   0.5294
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            11
_space_group_name_H-M_alt         'P 21/m'
_space_group_name_Hall            '-P 2yb'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x, -y-1/2, z'
 
_cell_length_a                    7.86356(14)
_cell_length_b                    6.13421(8)
_cell_length_c                    9.11966(14)
_cell_angle_alpha                 90
_cell_angle_beta                  112.6602(19)
_cell_angle_gamma                 90
_cell_volume                      405.945(12)
_cell_formula_units_Z             2
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used   22632
_cell_measurement_theta_min     3.3380
_cell_measurement_theta_max     40.6890
 
_exptl_crystal_description        fragment
_exptl_crystal_colour             red-brown
_exptl_crystal_density_diffrn     4.905          
_exptl_crystal_F_000              532
_exptl_absorpt_correction_T_min                   0.50593
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            'multi-scan'
_exptl_crystal_size_max           0.156
_exptl_crystal_size_mid           0.096
_exptl_crystal_size_min           0.078
_exptl_absorpt_coefficient_mu     18.213
_shelx_estimated_absorpt_T_min    0.14
_shelx_estimated_absorpt_T_max    0.241
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source 'Enhance (Mo) X-ray Source'
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector 'CCD plate'
_diffrn_detector_type 'Ruby'
_diffrn_detector_area_resol_mean 10.2890
_diffrn_reflns_number             50711
_diffrn_reflns_av_unetI/netI      0.0128
_diffrn_reflns_av_R_equivalents   0.0368
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          4.111
_diffrn_reflns_theta_max          40.891
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.987
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.987
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.987
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              2808
_reflns_number_gt                 2628
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0176P)²+0.5514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_extinction_method      'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef        0.00007(18)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          2808
_refine_ls_number_parameters      87
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0228
_refine_ls_R_factor_gt            0.0197
_refine_ls_wR_factor_ref          0.0449
_refine_ls_wR_factor_gt           0.0440
_refine_ls_goodness_of_fit_ref    1.155
_refine_ls_restrained_S_all       1.155
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
T1A As 0.44056(3) 0.250000 0.17071(3) 0.00958(6) Uani 0.826(7) 2 d S T P . .
T1B V 0.44056(3) 0.250000 0.17071(3) 0.00958(6) Uani 0.174(7) 2 d S T P . .
T2A As 0.04478(3) 0.250000 0.33315(3) 0.00793(6) Uani 0.811(7) 2 d S T P . .
T2B V 0.04478(3) 0.250000 0.33315(3) 0.00793(6) Uani 0.189(7) 2 d S T P . .
MA Al 0.000000 0.000000 0.000000 0.00893(9) Uani 0.202(7) 2 d S . P . .
MB Mn 0.000000 0.000000 0.000000 0.00893(9) Uani 0.798(7) 2 d S . P . .
A1A Sr 0.26280(2) 0.250000 0.75084(2) 0.01778(5) Uani 0.142(8) 2 d S T P . .
A1B Ba 0.26280(2) 0.250000 0.75084(2) 0.01778(5) Uani 0.858(8) 2 d S T P . .
A2A Sr 0.67723(2) 0.250000 0.58621(2) 0.01073(4) Uani 0.069(8) 2 d S T P . .
A2B Ba 0.67723(2) 0.250000 0.58621(2) 0.01073(4) Uani 0.931(8) 2 d S T P . .
O1 O -0.00460(19) 0.5196(2) 0.78247(15) 0.0150(2) Uani 1 1 d . . . . .
O2 O 0.2665(3) 0.250000 0.4554(2) 0.0193(4) Uani 1 2 d S T P . .
O3 O 0.9107(3) 0.250000 0.4355(3) 0.0263(5) Uani 1 2 d S T P . .
O4 O 0.49569(19) 0.0284(2) 0.28672(16) 0.0163(2) Uani 1 1 d . . . . .
O5 O 0.5530(3) 0.250000 0.0463(3) 0.0398(8) Uani 1 2 d S T P . .
O6 O 0.2098(2) 0.250000 0.0488(2) 0.0141(3) Uani 1 2 d S T P . .
O7 O 0.8356(2) 0.250000 0.9331(2) 0.0113(3) Uani 1 2 d S T P . .
H7 H 0.733(5) 0.250000 0.996(5) 0.014 Uiso 1 2 d S U P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
T1A O4 1.6737(13) . ?
T1A O4 1.6737(13) 4_565 ?
T1A O5 1.686(2) . ?
T1A O6 1.7243(18) . ?
T1A A2A 3.5196(3) . ?
T1A A1A 3.5344(3) 1_554 ?
T1A A1A 3.75155(17) 3_666 ?
T1A A1A 3.75155(17) 3_656 ?
T2A O3 1.655(2) 1_455 ?
T2A O2 1.669(2) . ?
T2A O1 1.7182(12) 2_546 ?
T2A O1 1.7182(12) 3_566 ?
T2A A1A 3.5238(3) . ?
T2A A2A 3.67259(15) 3_666 ?
T2A A2A 3.67259(15) 3_656 ?
T2A A1A 3.79687(17) 3_556 ?
T2A A1A 3.79687(17) 3_566 ?
MA O7 1.9463(10) 3_656 ?
MA O7 1.9463(10) 1_454 ?
MA O1 1.9738(12) 2_546 ?
MA O1 1.9738(12) 4_564 ?
MA O6 2.1695(13) . ?
MA O6 2.1695(13) 3 ?
A1A O4 2.6724(14) 2_656 ?
A1A O4 2.6724(14) 3_656 ?
A1A O2 2.706(2) . ?
A1A O1 2.7763(13) . ?
A1A O1 2.7763(13) 4_565 ?
A1A O5 2.780(3) 1_556 ?
A1A O6 2.9035(18) 1_556 ?
A1A O3 3.131(3) 1_455 ?
A2A O3 2.684(2) . ?
A2A O4 2.7062(14) 3_656 ?
A2A O4 2.7062(14) 2_656 ?
A2A O4 2.8880(14) . ?
A2A O4 2.8880(14) 4_565 ?
A2A O7 2.9194(17) . ?
A2A O1 2.9577(14) 1_655 ?
A2A O1 2.9577(13) 4_665 ?
A2A O2 2.981(2) . ?
A2A O2 3.1427(5) 3_666 ?
A2A O2 3.1427(5) 3_656 ?
O7 H7 1.16(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
O4 T1A O4 108.60(9) . 4_565 ?
O4 T1A O5 110.50(7) . . ?
O4 T1A O5 110.50(7) 4_565 . ?
O4 T1A O6 111.07(6) . . ?
O4 T1A O6 111.07(6) 4_565 . ?
O5 T1A O6 105.09(11) . . ?
O4 T1A A2A 54.46(5) . . ?
O4 T1A A2A 54.46(5) 4_565 . ?
O5 T1A A2A 121.85(9) . . ?
O6 T1A A2A 133.05(6) . . ?
O4 T1A A1A 125.65(5) . 1_554 ?
O4 T1A A1A 125.65(5) 4_565 1_554 ?
O5 T1A A1A 50.35(9) . 1_554 ?
O6 T1A A1A 54.75(6) . 1_554 ?
A2A T1A A1A 172.200(9) . 1_554 ?
O4 T1A A1A 123.56(5) . 3_666 ?
O4 T1A A1A 39.19(5) 4_565 3_666 ?
O5 T1A A1A 71.31(4) . 3_666 ?
O6 T1A A1A 123.053(14) . 3_666 ?
A2A T1A A1A 76.271(5) . 3_666 ?
A1A T1A A1A 99.435(6) 1_554 3_666 ?
O4 T1A A1A 39.19(5) . 3_656 ?
O4 T1A A1A 123.56(5) 4_565 3_656 ?
O5 T1A A1A 71.31(4) . 3_656 ?
O6 T1A A1A 123.053(14) . 3_656 ?
A2A T1A A1A 76.271(5) . 3_656 ?
A1A T1A A1A 99.435(5) 1_554 3_656 ?
A1A T1A A1A 109.682(7) 3_666 3_656 ?
O3 T2A O2 110.60(11) 1_455 . ?
O3 T2A O1 109.84(6) 1_455 2_546 ?
O2 T2A O1 107.92(6) . 2_546 ?
O3 T2A O1 109.84(6) 1_455 3_566 ?
O2 T2A O1 107.92(6) . 3_566 ?
O1 T2A O1 110.67(8) 2_546 3_566 ?
O3 T2A A1A 62.68(9) 1_455 . ?
O2 T2A A1A 47.92(7) . . ?
O1 T2A A1A 124.14(4) 2_546 . ?
O1 T2A A1A 124.14(4) 3_566 . ?
O3 T2A A2A 110.27(4) 1_455 3_666 ?
O2 T2A A2A 58.545(15) . 3_666 ?
O1 T2A A2A 139.84(5) 2_546 3_666 ?
O1 T2A A2A 52.45(5) 3_566 3_666 ?
A1A T2A A2A 77.253(5) . 3_666 ?
O3 T2A A2A 110.27(4) 1_455 3_656 ?
O2 T2A A2A 58.545(15) . 3_656 ?
O1 T2A A2A 52.45(4) 2_546 3_656 ?
O1 T2A A2A 139.84(5) 3_566 3_656 ?
A1A T2A A2A 77.253(4) . 3_656 ?
A2A T2A A2A 113.260(7) 3_666 3_656 ?
O3 T2A A1A 67.61(4) 1_455 3_556 ?
O2 T2A A1A 123.719(17) . 3_556 ?
O1 T2A A1A 42.23(4) 2_546 3_556 ?
O1 T2A A1A 126.04(5) 3_566 3_556 ?
A1A T2A A1A 102.997(5) . 3_556 ?
A2A T2A A1A 177.165(6) 3_666 3_556 ?
A2A T2A A1A 69.484(3) 3_656 3_556 ?
O3 T2A A1A 67.61(4) 1_455 3_566 ?
O2 T2A A1A 123.719(17) . 3_566 ?
O1 T2A A1A 126.04(5) 2_546 3_566 ?
O1 T2A A1A 42.23(4) 3_566 3_566 ?
A1A T2A A1A 102.997(5) . 3_566 ?
A2A T2A A1A 69.484(3) 3_666 3_566 ?
A2A T2A A1A 177.165(6) 3_656 3_566 ?
A1A T2A A1A 107.763(7) 3_556 3_566 ?
O7 MA O7 180.00(9) 3_656 1_454 ?
O7 MA O1 88.87(6) 3_656 2_546 ?
O7 MA O1 91.13(6) 1_454 2_546 ?
O7 MA O1 91.13(6) 3_656 4_564 ?
O7 MA O1 88.87(6) 1_454 4_564 ?
O1 MA O1 180.00(8) 2_546 4_564 ?
O7 MA O6 97.57(5) 3_656 . ?
O7 MA O6 82.43(5) 1_454 . ?
O1 MA O6 91.87(6) 2_546 . ?
O1 MA O6 88.13(6) 4_564 . ?
O7 MA O6 82.43(5) 3_656 3 ?
O7 MA O6 97.57(5) 1_454 3 ?
O1 MA O6 88.13(6) 2_546 3 ?
O1 MA O6 91.87(6) 4_564 3 ?
O6 MA O6 180.0 . 3 ?
O4 A1A O4 79.45(6) 2_656 3_656 ?
O4 A1A O2 65.90(4) 2_656 . ?
O4 A1A O2 65.90(4) 3_656 . ?
O4 A1A O1 103.69(4) 2_656 . ?
O4 A1A O1 176.48(4) 3_656 . ?
O2 A1A O1 113.74(4) . . ?
O4 A1A O1 176.48(4) 2_656 4_565 ?
O4 A1A O1 103.69(4) 3_656 4_565 ?
O2 A1A O1 113.74(4) . 4_565 ?
O1 A1A O1 73.13(5) . 4_565 ?
O4 A1A O5 76.46(4) 2_656 1_556 ?
O4 A1A O5 76.46(4) 3_656 1_556 ?
O2 A1A O5 130.21(6) . 1_556 ?
O1 A1A O5 105.72(4) . 1_556 ?
O1 A1A O5 105.72(4) 4_565 1_556 ?
O4 A1A O6 119.02(4) 2_656 1_556 ?
O4 A1A O6 119.02(4) 3_656 1_556 ?
O2 A1A O6 172.96(5) . 1_556 ?
O1 A1A O6 61.00(4) . 1_556 ?
O1 A1A O6 61.00(4) 4_565 1_556 ?
O5 A1A O6 56.84(6) 1_556 1_556 ?
O4 A1A O3 107.63(4) 2_656 1_455 ?
O4 A1A O3 107.63(4) 3_656 1_455 ?
O2 A1A O3 55.26(6) . 1_455 ?
O1 A1A O3 70.02(4) . 1_455 ?
O1 A1A O3 70.02(4) 4_565 1_455 ?
O5 A1A O3 174.54(6) 1_556 1_455 ?
O6 A1A O3 117.70(5) 1_556 1_455 ?
O4 A1A T2A 86.29(3) 2_656 . ?
O4 A1A T2A 86.29(3) 3_656 . ?
O2 A1A T2A 27.24(4) . . ?
O1 A1A T2A 92.28(3) . . ?
O1 A1A T2A 92.28(3) 4_565 . ?
O5 A1A T2A 157.45(5) 1_556 . ?
O6 A1A T2A 145.72(4) 1_556 . ?
O3 A1A T2A 28.02(4) 1_455 . ?
O4 A1A T1A 97.75(3) 2_656 1_556 ?
O4 A1A T1A 97.75(3) 3_656 1_556 ?
O2 A1A T1A 158.03(4) . 1_556 ?
O1 A1A T1A 83.49(3) . 1_556 ?
O1 A1A T1A 83.49(3) 4_565 1_556 ?
O5 A1A T1A 27.83(5) 1_556 1_556 ?
O6 A1A T1A 29.01(4) 1_556 1_556 ?
O3 A1A T1A 146.71(4) 1_455 1_556 ?
T2A A1A T1A 174.727(8) . 1_556 ?
O4 A1A T1A 23.31(3) 2_656 3_666 ?
O4 A1A T1A 97.27(3) 3_656 3_666 ?
O2 A1A T1A 86.88(2) . 3_666 ?
O1 A1A T1A 86.18(3) . 3_666 ?
O1 A1A T1A 155.15(3) 4_565 3_666 ?
O5 A1A T1A 66.26(2) 1_556 3_666 ?
O6 A1A T1A 97.14(2) 1_556 3_666 ?
O3 A1A T1A 116.106(16) 1_455 3_666 ?
T2A A1A T1A 102.355(5) . 3_666 ?
T1A A1A T1A 80.565(5) 1_556 3_666 ?
O3 A2A O4 140.80(3) . 3_656 ?
O3 A2A O4 140.80(3) . 2_656 ?
O4 A2A O4 78.27(6) 3_656 2_656 ?
O3 A2A O4 72.66(5) . . ?
O4 A2A O4 87.77(4) 3_656 . ?
O4 A2A O4 123.72(2) 2_656 . ?
O3 A2A O4 72.66(5) . 4_565 ?
O4 A2A O4 123.72(2) 3_656 4_565 ?
O4 A2A O4 87.77(4) 2_656 4_565 ?
O4 A2A O4 56.15(5) . 4_565 ?
O3 A2A O7 117.69(6) . . ?
O4 A2A O7 67.10(4) 3_656 . ?
O4 A2A O7 67.10(4) 2_656 . ?
O4 A2A O7 150.91(3) . . ?
O4 A2A O7 150.91(3) 4_565 . ?
O3 A2A O1 73.98(5) . 1_655 ?
O4 A2A O1 122.77(4) 3_656 1_655 ?
O4 A2A O1 80.53(4) 2_656 1_655 ?
O4 A2A O1 146.11(4) . 1_655 ?
O4 A2A O1 107.69(3) 4_565 1_655 ?
O7 A2A O1 55.67(3) . 1_655 ?
O3 A2A O1 73.98(5) . 4_665 ?
O4 A2A O1 80.53(4) 3_656 4_665 ?
O4 A2A O1 122.77(4) 2_656 4_665 ?
O4 A2A O1 107.69(3) . 4_665 ?
O4 A2A O1 146.11(4) 4_565 4_665 ?
O7 A2A O1 55.67(3) . 4_665 ?
O1 A2A O1 68.00(5) 1_655 4_665 ?
O3 A2A O2 130.12(7) . . ?
O4 A2A O2 61.68(4) 3_656 . ?
O4 A2A O2 61.68(4) 2_656 . ?
O4 A2A O2 63.70(4) . . ?
O4 A2A O2 63.70(4) 4_565 . ?
O7 A2A O2 112.19(5) . . ?
O1 A2A O2 140.86(3) 1_655 . ?
O1 A2A O2 140.86(3) 4_665 . ?
O3 A2A O2 77.42(4) . 3_666 ?
O4 A2A O2 141.73(5) 3_656 3_666 ?
O4 A2A O2 63.46(5) 2_656 3_666 ?
O4 A2A O2 112.73(4) . 3_666 ?
O4 A2A O2 57.85(4) 4_565 3_666 ?
O7 A2A O2 96.30(4) . 3_666 ?
O1 A2A O2 53.25(4) 1_655 3_666 ?
O1 A2A O2 119.55(4) 4_665 3_666 ?
O2 A2A O2 97.64(4) . 3_666 ?
O3 A2A O2 77.42(4) . 3_656 ?
O4 A2A O2 63.46(5) 3_656 3_656 ?
O4 A2A O2 141.73(5) 2_656 3_656 ?
O4 A2A O2 57.85(4) . 3_656 ?
O4 A2A O2 112.73(4) 4_565 3_656 ?
O7 A2A O2 96.30(4) . 3_656 ?
O1 A2A O2 119.55(4) 1_655 3_656 ?
O1 A2A O2 53.25(4) 4_665 3_656 ?
O2 A2A O2 97.64(4) . 3_656 ?
O2 A2A O2 154.81(7) 3_666 3_656 ?
T2A O1 MA 126.50(7) 3_566 2_556 ?
T2A O1 A1A 113.19(6) 3_566 . ?
MA O1 A1A 110.29(5) 2_556 . ?
T2A O1 A2A 100.13(5) 3_566 1_455 ?
MA O1 A2A 104.94(5) 2_556 1_455 ?
A1A O1 A2A 95.85(4) . 1_455 ?
T2A O2 A1A 104.84(9) . . ?
T2A O2 A2A 163.61(11) . . ?
A1A O2 A2A 91.55(6) . . ?
T2A O2 A2A 94.52(4) . 3_666 ?
A1A O2 A2A 100.15(4) . 3_666 ?
A2A O2 A2A 82.36(4) . 3_666 ?
T2A O2 A2A 94.52(4) . 3_656 ?
A1A O2 A2A 100.15(4) . 3_656 ?
A2A O2 A2A 82.36(4) . 3_656 ?
A2A O2 A2A 154.82(7) 3_666 3_656 ?
T2A O3 A2A 176.87(14) 1_655 . ?
T2A O3 A1A 89.30(10) 1_655 1_655 ?
A2A O3 A1A 93.83(6) . 1_655 ?
T1A O4 A1A 117.50(7) . 3_656 ?
T1A O4 A2A 137.11(7) . 3_656 ?
A1A O4 A2A 98.67(4) 3_656 3_656 ?
T1A O4 A2A 97.41(6) . . ?
A1A O4 A2A 107.77(4) 3_656 . ?
A2A O4 A2A 92.23(4) 3_656 . ?
T1A O5 A1A 101.83(11) . 1_554 ?
T1A O6 MA 131.34(5) . . ?
T1A O6 MA 131.34(5) . 2 ?
MA O6 MA 89.96(7) . 2 ?
T1A O6 A1A 96.24(8) . 1_554 ?
MA O6 A1A 100.37(6) . 1_554 ?
MA O6 A1A 100.37(6) 2 1_554 ?
MA O7 MA 103.99(8) 2_656 1_656 ?
MA O7 A2A 107.11(5) 2_656 . ?
MA O7 A2A 107.11(5) 1_656 . ?
MA O7 H7 110.6(11) 2_656 . ?
MA O7 H7 110.6(10) 1_656 . ?
A2A O7 H7 116.7(19) . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag
O7 H7 O5  1.16(4) 1.64(4) 2.788(3) 168(3) 1_556 yes
 
_refine_diff_density_max    1.141
_refine_diff_density_min   -1.111
_refine_diff_density_rms    0.165



