#=======================================================================
data_global

_audit_update_record
;
2016-02-17 # Formatted by publCIF
;
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 01/02/2016'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
?
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
?
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
?
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
?

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Title (type here to add)
;



_publ_section_title_footnote
.
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
.
_publ_section_abstract
;
(type here to add abstract)
;

_publ_section_comment
;
(type here to add)
;

_publ_section_introduction
?
_publ_section_experimental
?
_publ_section_exptl_prep
;
(type here to add preparation details)
;

_publ_section_exptl_refinement
;
(type here to add refinement details)
;

_publ_section_exptl_solution
?
_publ_section_discussion
?
_publ_section_acknowledgements
;
(type here to add acknowledgements)
;

_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus, L. (2006). Jana2006. Structure
Determination Software Programs. Institute of Physics, Praha, Czech Republic.

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR,
Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact
GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods #and
Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst,
(2003). 36, 1103

# enable this reference if bond valences were calculated #Brown, I. D. (1996).
J. Appl. Cryst. 29, 479-480.

# enable this reference if X-SHAPE wase used for crystal shape
refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.

# enable this reference if Flack coefficient was refined #Flack, H. D. (1983).
Acta Cryst. A39, 876-881.
;
_publ_section_figure_captions
;

;

_publ_section_table_legends
?

#=======================================================================
data_I


_refine_ls_matrix_type   full
#Added by publCIF


#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
?
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'As4 Ca3 H10 Mg0.697 Mn1.303 O20'
_chemical_formula_weight                 838.5
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_symmetry_space_group_name_H-M           'C 1 2/c 1'
_symmetry_space_group_name_Hall          '-C 2yc'
_symmetry_Int_Tables_number              15

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,y,-z+1/2
 3   -x,-y,-z
 4   x,-y,z+1/2
 5   x+1/2,y+1/2,z
 6   -x+1/2,y+1/2,-z+1/2
 7   -x+1/2,-y+1/2,-z
 8   x+1/2,-y+1/2,z+1/2

_cell_length_a                           18.4950(10)
_cell_length_b                           9.4750(4)
_cell_length_c                           9.9860(5)
_cell_angle_alpha                        90
_cell_angle_beta                         96.790(4)
_cell_angle_gamma                        90
_cell_volume                             1737.67(15)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            290
_cell_measurement_theta_min              3.95
_cell_measurement_theta_max              26.46
_cell_measurement_temperature            282(15)
_cell_special_details
?

_exptl_crystal_density_diffrn            3.2052
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     1578

_exptl_absorpt_coefficient_mu            9.537
_exptl_crystal_description               ?
_exptl_crystal_size_max                  0.046
_exptl_crystal_size_mid                  0.026
_exptl_crystal_size_min                  0.021
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.30e (Agilent, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min          0.783
_exptl_absorpt_correction_T_max          0.885
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              282
_diffrn_source                           'micro-focus sealed X-ray tube'
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          'mirror'
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                         'CCD plate'
_diffrn_detector_area_resol_mean         5.2027
_diffrn_measurement_method               'ω scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    3398
_diffrn_reflns_theta_min                 3.26
_diffrn_reflns_theta_max                 28.57
_diffrn_reflns_theta_full                23.35
_diffrn_measured_fraction_theta_max      0.86
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.1255
_diffrn_reflns_av_unetI/netI             0.2546
_diffrn_reflns_limit_h_min               -24
_diffrn_reflns_limit_h_max               22
_diffrn_reflns_limit_k_min               -9
_diffrn_reflns_limit_k_max               12
_diffrn_reflns_limit_l_min               -8
_diffrn_reflns_limit_l_max               13
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  x-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
?

_reflns_number_total                     1907
_reflns_number_gt                        542
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0699
_refine_ls_wR_factor_gt                  0.1634
_refine_ls_R_factor_all                  0.2163
_refine_ls_wR_factor_ref                 0.2610
_refine_ls_goodness_of_fit_ref           0.99
_refine_ls_goodness_of_fit_gt            1.22
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1907
_refine_ls_number_parameters             133
_refine_ls_number_restraints             0
_refine_ls_number_constraints            9
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0049000001I²)'
_refine_ls_hydrogen_treatment            constr
_refine_ls_shift/su_max                  0.0331
_refine_ls_shift/su_mean                 0.0029
_refine_diff_density_max                 4.41
_refine_diff_density_min                 -2.43
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 As   0.0499  2.0058
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ca   0.2262  0.3064
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 H    0.0000  0.0000
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mn   0.3368  0.7283
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
 'CrysAlisPro 1.171.38.30e (Agilent, 2015)'
_computing_cell_refinement
 'CrysAlisPro 1.171.38.30e (Agilent, 2015)'
_computing_data_reduction
 'CrysAlisPro 1.171.38.30e (Agilent, 2015)'
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  As1 As 0.66020(13) 0.7682(3) 0.6221(2) Uani 0.0325(8) 8 1 d . . .
  As2 As 0.58408(13) 0.6878(3) 0.0894(2) Uani 0.0335(9) 8 1 d . . .
  Mn1 Mn 0.6840(2) 0.9164(5) 0.3139(4) Uani 0.0330(17) 8 0.65(2) d . . .
  Mg1 Mg 0.6840(2) 0.9164(5) 0.3139(4) Uani 0.0330(17) 8 0.35(2) d . . .
  Ca2 Ca 0.5 0.3891(7) 0.25 Uani 0.029(2) 4 1 d . . .
  Ca3 Ca 0.6756(3) 0.4689(5) 0.8613(4) Uani 0.0343(17) 8 1 d . . .
  O1 O 0.7367(8) 1.0882(16) 0.4706(14) Uani 0.037(6) 8 1 d . . .
  O2 O 0.5749(8) 0.7743(16) 0.6478(14) Uani 0.035(5) 8 1 d . . .
  O3 O 0.6660(8) 0.7541(16) 0.4548(13) Uani 0.031(5) 8 1 d . . .
  O4 O 0.7061(9) 0.9158(16) 0.6754(14) Uani 0.041(6) 8 1 d . . .
  O5 O 0.6606(8) 0.7724(17) 0.1412(15) Uani 0.038(6) 8 1 d . . .
  O6 O 0.5108(9) 0.803(2) 0.0793(15) Uani 0.052(7) 8 1 d . . .
  O7 O 0.7013(9) 0.6281(17) 0.7005(16) Uani 0.048(6) 8 1 d . . .
  O8 O 0.5859(8) 0.6135(17) -0.0604(14) Uani 0.037(6) 8 1 d . . .
  O9 O 0.5790(10) 1.006(2) 0.3325(16) Uani 0.052(7) 8 1 d . . .
  O10 O 0.5728(8) 0.5678(18) 0.2018(14) Uani 0.042(6) 8 1 d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  As1 O2 . . 1.630(15) ?
  As1 O3 . . 1.690(11) ?
  As1 O4 . . 1.690(18) ?
  As1 O7 . . 1.680(19) ?
  As2 O5 . . 1.653(15) ?
  As2 O6 . . 1.734(18) ?
  As2 O8 . . 1.652(12) ?
  As2 O10 . . 1.629(15) ?
  Mn1 Mg1 . . 0 ?
  Mn1 O1 . . 2.386(16) ?
  Mn1 O3 . . 2.139(16) ?
  Mn1 O4 . 4_574 2.179(17) ?
  Mn1 O5 . . 2.205(15) ?
  Mn1 O7 . 7_666 2.185(18) ?
  Mn1 O9 . . 2.148(19) ?
  Mg1 O1 . . 2.386(16) ?
  Mg1 O3 . . 2.139(16) ?
  Mg1 O4 . 4_574 2.179(17) ?
  Mg1 O5 . . 2.205(15) ?
  Mg1 O7 . 7_666 2.185(18) ?
  Mg1 O9 . . 2.148(19) ?
  Ca2 O2 . 3_666 2.383(17) ?
  Ca2 O2 . 4_564 2.383(17) ?
  Ca2 O8 . 3_665 2.326(11) ?
  Ca2 O8 . 4_565 2.326(11) ?
  Ca2 O10 . . 2.251(18) ?
  Ca2 O10 . 2_655 2.251(18) ?
  Ca3 O1 . 6_646 2.463(14) ?
  Ca3 O3 . 4_565 2.325(18) ?
  Ca3 O4 . 6_646 2.315(18) ?
  Ca3 O7 . . 2.29(2) ?
  Ca3 O8 . 1_556 2.360(17) ?
  Ca3 O10 . 4_565 2.356(13) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O2 As1 O3 . . . 109.6(6) ?
  O2 As1 O4 . . . 112.5(9) ?
  O2 As1 O7 . . . 110.2(9) ?
  O3 As1 O4 . . . 106.6(7) ?
  O3 As1 O7 . . . 108.8(9) ?
  O4 As1 O7 . . . 109.0(8) ?
  O5 As2 O6 . . . 110.4(9) ?
  O5 As2 O8 . . . 112.2(7) ?
  O5 As2 O10 . . . 107.2(7) ?
  O6 As2 O8 . . . 108.2(8) ?
  O6 As2 O10 . . . 108.5(9) ?
  O8 As2 O10 . . . 110.3(8) ?
  Mg1 Mn1 O1 . . . 0 ?
  Mg1 Mn1 O3 . . . 0 ?
  Mg1 Mn1 O4 . . 4_574 0 ?
  Mg1 Mn1 O5 . . . 0 ?
  Mg1 Mn1 O7 . . 7_666 0 ?
  Mg1 Mn1 O9 . . . 0 ?
  O1 Mn1 O3 . . . 98.1(5) ?
  O1 Mn1 O4 . . 4_574 80.2(5) ?
  O1 Mn1 O5 . . . 164.7(6) ?
  O1 Mn1 O7 . . 7_666 81.5(6) ?
  O1 Mn1 O9 . . . 88.6(6) ?
  O3 Mn1 O4 . . 4_574 177.8(6) ?
  O3 Mn1 O5 . . . 92.2(6) ?
  O3 Mn1 O7 . . 7_666 97.7(7) ?
  O3 Mn1 O9 . . . 90.7(7) ?
  O4 Mn1 O5 4_574 . . 89.3(6) ?
  O4 Mn1 O7 4_574 . 7_666 80.8(7) ?
  O4 Mn1 O9 4_574 . . 90.5(7) ?
  O5 Mn1 O7 . . 7_666 86.0(7) ?
  O5 Mn1 O9 . . . 102.6(7) ?
  O7 Mn1 O9 7_666 . . 167.7(7) ?
  Mn1 Mg1 O1 . . . 0 ?
  Mn1 Mg1 O3 . . . 0 ?
  Mn1 Mg1 O4 . . 4_574 0 ?
  Mn1 Mg1 O5 . . . 0 ?
  Mn1 Mg1 O7 . . 7_666 0 ?
  Mn1 Mg1 O9 . . . 0 ?
  O1 Mg1 O3 . . . 98.1(5) ?
  O1 Mg1 O4 . . 4_574 80.2(5) ?
  O1 Mg1 O5 . . . 164.7(6) ?
  O1 Mg1 O7 . . 7_666 81.5(6) ?
  O1 Mg1 O9 . . . 88.6(6) ?
  O3 Mg1 O4 . . 4_574 177.8(6) ?
  O3 Mg1 O5 . . . 92.2(6) ?
  O3 Mg1 O7 . . 7_666 97.7(7) ?
  O3 Mg1 O9 . . . 90.7(7) ?
  O4 Mg1 O5 4_574 . . 89.3(6) ?
  O4 Mg1 O7 4_574 . 7_666 80.8(7) ?
  O4 Mg1 O9 4_574 . . 90.5(7) ?
  O5 Mg1 O7 . . 7_666 86.0(7) ?
  O5 Mg1 O9 . . . 102.6(7) ?
  O7 Mg1 O9 7_666 . . 167.7(7) ?
  O2 Ca2 O2 3_666 . 4_564 99.1(6) ?
  O2 Ca2 O8 3_666 . 3_665 88.0(5) ?
  O2 Ca2 O8 3_666 . 4_565 91.1(5) ?
  O2 Ca2 O10 3_666 . . 166.4(5) ?
  O2 Ca2 O10 3_666 . 2_655 90.3(6) ?
  O2 Ca2 O8 4_564 . 3_665 91.1(5) ?
  O2 Ca2 O8 4_564 . 4_565 88.0(5) ?
  O2 Ca2 O10 4_564 . . 90.3(6) ?
  O2 Ca2 O10 4_564 . 2_655 166.4(5) ?
  O8 Ca2 O8 3_665 . 4_565 178.6(7) ?
  O8 Ca2 O10 3_665 . . 101.8(5) ?
  O8 Ca2 O10 3_665 . 2_655 79.4(5) ?
  O8 Ca2 O10 4_565 . . 79.4(5) ?
  O8 Ca2 O10 4_565 . 2_655 101.8(5) ?
  O10 Ca2 O10 . . 2_655 82.3(6) ?
  O1 Ca3 O3 6_646 . 4_565 102.6(5) ?
  O1 Ca3 O4 6_646 . 6_646 69.3(5) ?
  O1 Ca3 O7 6_646 . . 90.0(6) ?
  O1 Ca3 O8 6_646 . 1_556 86.5(5) ?
  O1 Ca3 O10 6_646 . 4_565 160.2(7) ?
  O3 Ca3 O4 4_565 . 6_646 89.1(6) ?
  O3 Ca3 O7 4_565 . . 155.7(6) ?
  O3 Ca3 O8 4_565 . 1_556 107.8(6) ?
  O3 Ca3 O10 4_565 . 4_565 92.5(6) ?
  O4 Ca3 O7 6_646 . . 75.8(6) ?
  O4 Ca3 O8 6_646 . 1_556 153.3(6) ?
  O4 Ca3 O10 6_646 . 4_565 124.4(5) ?
  O7 Ca3 O8 . . 1_556 93.5(6) ?
  O7 Ca3 O10 . . 4_565 81.0(6) ?
  O8 Ca3 O10 1_556 . 4_565 76.6(5) ?
  Mn1 O1 Mg1 . . . 0.0(5) ?
  Mn1 O1 Ca3 . . 6_656 108.7(7) ?
  Mg1 O1 Ca3 . . 6_656 108.7(7) ?
  As1 O2 Ca2 . . 3_666 132.0(10) ?
  As1 O3 Mn1 . . . 128.8(10) ?
  As1 O3 Mg1 . . . 128.8(10) ?
  As1 O3 Ca3 . . 4_564 119.1(9) ?
  Mn1 O3 Mg1 . . . 0.0(5) ?
  Mn1 O3 Ca3 . . 4_564 111.3(5) ?
  Mg1 O3 Ca3 . . 4_564 111.3(5) ?
  As1 O4 Mn1 . . 4_575 132.7(9) ?
  As1 O4 Mg1 . . 4_575 132.7(9) ?
  As1 O4 Ca3 . . 6_656 125.4(9) ?
  Mn1 O4 Mg1 4_575 . 4_575 0.0(5) ?
  Mn1 O4 Ca3 4_575 . 6_656 101.2(7) ?
  Mg1 O4 Ca3 4_575 . 6_656 101.2(7) ?
  As2 O5 Mn1 . . . 128.7(8) ?
  As2 O5 Mg1 . . . 128.7(8) ?
  Mn1 O5 Mg1 . . . 0.0(5) ?
  As1 O7 Mn1 . . 7_666 120.6(10) ?
  As1 O7 Mg1 . . 7_666 120.6(10) ?
  As1 O7 Ca3 . . . 136.8(10) ?
  Mn1 O7 Mg1 7_666 . 7_666 0.0(5) ?
  Mn1 O7 Ca3 7_666 . . 101.8(7) ?
  Mg1 O7 Ca3 7_666 . . 101.8(7) ?
  As2 O8 Ca2 . . 3_665 131.1(9) ?
  As2 O8 Ca3 . . 1_554 129.6(7) ?
  Ca2 O8 Ca3 3_665 . 1_554 99.2(5) ?
  Mn1 O9 Mg1 . . . 0.0(5) ?
  As2 O10 Ca2 . . . 143.2(7) ?
  As2 O10 Ca3 . . 4_564 114.2(8) ?
  Ca2 O10 Ca3 . . 4_564 101.5(6) ?

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_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



