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

_audit_creation_method                   'Jana2006 Version : 20/02/2023'


# 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                       ?
_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                  'Nature Communications'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_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
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352.

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


# use this reference if SIR2011 was used for solving of the structure
#Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano,
#G.L., Giacovazzo, C., Mallamo. M., Mazzone, A., Polidori, G., Spagna, R.
#SIR2011: a new package for crystal structure determination and refinement,
#J.Appl.Cryst. (2012) 45, 357-361

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

# enable this reference if Xshape 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
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'C4 Ca2 O14 Si2'
_chemical_formula_weight                 408.4
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'C m c m'
_symmetry_space_group_name_Hall          '-C -2x;-2yc;-2zc'
_symmetry_Int_Tables_number              63

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z+1/2
 3   -x,y,-z+1/2
 4   x,-y,-z
 5   -x,-y,-z
 6   x,y,-z+1/2
 7   x,-y,z+1/2
 8   -x,y,z
 9   x+1/2,y+1/2,z
 10  -x+1/2,-y+1/2,z+1/2
 11  -x+1/2,y+1/2,-z+1/2
 12  x+1/2,-y+1/2,-z
 13  -x+1/2,-y+1/2,-z
 14  x+1/2,y+1/2,-z+1/2
 15  x+1/2,-y+1/2,z+1/2
 16  -x+1/2,y+1/2,z

_cell_length_a                           4.4750(2)
_cell_length_b                           6.4691(8)
_cell_length_c                           9.013(3)
_cell_angle_alpha                        90.0
_cell_angle_beta                         90.0
_cell_angle_gamma                        90.0
_cell_volume                             260.9193(16)

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                    2

_cell_measurement_reflns_used            112
_cell_measurement_theta_min              3.63
_cell_measurement_theta_max              20.58
_cell_measurement_temperature            293
_cell_measurement_pressure               122000000
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            5.1978
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     408

_exptl_absorpt_coefficient_mu            0.616
_exptl_crystal_description               'grain in laser-heated diamond anvil cell'
_exptl_crystal_size_max                  0.004
_exptl_crystal_size_mid                  0.003
_exptl_crystal_size_min                  0.002
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           'multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.70a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min          0.599
_exptl_absorpt_correction_T_max          1
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              293
_diffrn_ambient_pressure                 122000000
_diffrn_source                           'synchrotron'
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'synchrotron'
_diffrn_radiation_source                 ?
_diffrn_radiation_wavelength             0.41
_diffrn_radiation_monochromator          'synchrotron'
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_detector                         'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean         13.3333
_diffrn_measurement_method               'ω scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    292
_diffrn_reflns_theta_min                 3.45
_diffrn_reflns_theta_max                 20.76
_diffrn_reflns_theta_full                8.11
_diffrn_measured_fraction_theta_max      0.38
_diffrn_measured_fraction_theta_full     0.65
_diffrn_reflns_av_R_equivalents          0.0316
_diffrn_reflns_av_unetI/netI             0.0528
_diffrn_reflns_limit_h_min               -5
_diffrn_reflns_limit_h_max               5
_diffrn_reflns_limit_k_min               -11
_diffrn_reflns_limit_k_max               11
_diffrn_reflns_limit_l_min               -12
_diffrn_reflns_limit_l_max               10
_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                     83
_reflns_number_gt                        72
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0437
_refine_ls_wR_factor_gt                  0.0560
_refine_ls_R_factor_all                  0.0484
_refine_ls_wR_factor_ref                 0.0564
_refine_ls_goodness_of_fit_ref           2.06
_refine_ls_goodness_of_fit_gt            2.24
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 83
_refine_ls_number_parameters             16
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0460
_refine_ls_shift/su_mean                 0.0086
_refine_diff_density_max                 0.47
_refine_diff_density_min                 -0.61
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_extinction_expression         ?
_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
 C   -0.0001  0.0005
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ca   0.0946  0.1044
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0018  0.0018
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Si   0.0265  0.0227
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
 'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023) (IMPORT)'
_computing_cell_refinement
 'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023)'
_computing_data_reduction
 'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023)'
_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
  Ca1 Ca 0.5 0.2639(3) 0.25 Uiso 0.0103(10) 4 1 d . . .
  Si1 Si 0.5 1 0.5 Uiso 0.0067(11) 4 1 d . . .
  O1 O 0.5 0.7529(9) 0.25 Uiso 0.010(2) 4 1 d . . .
  O2 O 0.5 0.7487(6) 0.4931(6) Uiso 0.0117(18) 8 1 d . . .
  O3 O 0.7397(10) 0.5135(5) 0.3702(5) Uiso 0.0083(16) 16 1 d . . .
  C1 C 0.5 0.6290(6) 0.3779(9) Uiso 0.012(2) 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
  Ca1 Ca1 . 1_455 4.475 ?
  Ca1 Ca1 . 1_655 4.475 ?
  Ca1 Ca1 . 9_445 3.933(2) ?
  Ca1 Ca1 . 9_455 3.933(2) ?
  Ca1 Ca1 . 9_545 3.933(2) ?
  Ca1 Ca1 . 9_555 3.933(2) ?
  Ca1 Si1 . 1_545 2.8269(10) ?
  Ca1 Si1 . 9_445 3.5237(7) ?
  Ca1 Si1 . 9_545 3.5237(7) ?
  Ca1 Si1 . 2_664 2.8269(10) ?
  Ca1 Si1 . 10_564 3.5237(7) ?
  Ca1 Si1 . 10_664 3.5237(7) ?
  Ca1 O1 . 9_445 2.23862(18) ?
  Ca1 O1 . 9_545 2.23862(18) ?
  Ca1 O2 . 2_664 2.317(5) ?
  Ca1 O2 . 4_566 2.317(5) ?
  Ca1 O3 . . 2.220(4) ?
  Ca1 O3 . 9_445 2.270(4) ?
  Ca1 O3 . 3_655 2.220(4) ?
  Ca1 O3 . 11_645 2.270(4) ?
  Ca1 O3 . 6_555 2.220(4) ?
  Ca1 O3 . 14_445 2.270(4) ?
  Ca1 O3 . 8_655 2.220(4) ?
  Ca1 O3 . 16_645 2.270(4) ?
  Ca1 C1 . . 2.628(5) ?
  Ca1 C1 . 9_445 2.664(4) ?
  Ca1 C1 . 9_545 2.664(4) ?
  Ca1 C1 . 3_655 2.628(5) ?
  Ca1 C1 . 11_545 2.664(4) ?
  Ca1 C1 . 11_645 2.664(4) ?
  Si1 O2 . . 1.627(4) ?
  Si1 O2 . 4_576 1.627(4) ?
  Si1 O3 . 9_455 1.654(4) ?
  Si1 O3 . 12_466 1.654(4) ?
  Si1 O3 . 13_666 1.654(4) ?
  Si1 O3 . 16_655 1.654(4) ?
  O1 C1 . . 1.404(8) ?
  O1 C1 . 3_655 1.404(8) ?
  O2 C1 . . 1.295(8) ?
  O3 C1 . . 1.309(4) ?

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
  Ca1 Ca1 Ca1 1_455 . 1_655 180 ?
  Ca1 Ca1 Ca1 1_455 . 9_445 55.33(3) ?
  Ca1 Ca1 Ca1 1_455 . 9_455 55.33(3) ?
  Ca1 Ca1 Ca1 1_455 . 9_545 124.67(4) ?
  Ca1 Ca1 Ca1 1_455 . 9_555 124.67(4) ?
  Ca1 Ca1 Si1 1_455 . 1_545 90.000(19) ?
  Ca1 Ca1 Si1 1_455 . 9_445 50.581(12) ?
  Ca1 Ca1 Si1 1_455 . 9_545 129.42(3) ?
  Ca1 Ca1 Si1 1_455 . 2_664 90.000(19) ?
  Ca1 Ca1 Si1 1_455 . 10_564 50.581(12) ?
  Ca1 Ca1 Si1 1_455 . 10_664 129.42(3) ?
  Ca1 Ca1 O1 1_455 . 9_445 1.82(15) ?
  Ca1 Ca1 O1 1_455 . 9_545 178.18(16) ?
  Ca1 Ca1 O2 1_455 . 2_664 90.0000(11) ?
  Ca1 Ca1 O2 1_455 . 4_566 90.0000(11) ?
  Ca1 Ca1 O3 1_455 . . 118.88(11) ?
  Ca1 Ca1 O3 1_455 . 9_445 59.13(11) ?
  Ca1 Ca1 O3 1_455 . 3_655 61.12(11) ?
  Ca1 Ca1 O3 1_455 . 11_645 120.87(11) ?
  Ca1 Ca1 O3 1_455 . 6_555 118.88(11) ?
  Ca1 Ca1 O3 1_455 . 14_445 59.13(11) ?
  Ca1 Ca1 O3 1_455 . 8_655 61.12(11) ?
  Ca1 Ca1 O3 1_455 . 16_645 120.87(11) ?
  Ca1 Ca1 C1 1_455 . . 90.00(3) ?
  Ca1 Ca1 C1 1_455 . 9_445 32.87(13) ?
  Ca1 Ca1 C1 1_455 . 9_545 147.13(13) ?
  Ca1 Ca1 C1 1_455 . 3_655 90.00(3) ?
  Ca1 Ca1 C1 1_455 . 11_545 32.87(13) ?
  Ca1 Ca1 C1 1_455 . 11_645 147.13(13) ?
  Ca1 Ca1 Ca1 1_655 . 9_445 124.67(4) ?
  Ca1 Ca1 Ca1 1_655 . 9_455 124.67(4) ?
  Ca1 Ca1 Ca1 1_655 . 9_545 55.33(3) ?
  Ca1 Ca1 Ca1 1_655 . 9_555 55.33(3) ?
  Ca1 Ca1 Si1 1_655 . 1_545 90.000(19) ?
  Ca1 Ca1 Si1 1_655 . 9_445 129.42(3) ?
  Ca1 Ca1 Si1 1_655 . 9_545 50.581(12) ?
  Ca1 Ca1 Si1 1_655 . 2_664 90.000(19) ?
  Ca1 Ca1 Si1 1_655 . 10_564 129.42(3) ?
  Ca1 Ca1 Si1 1_655 . 10_664 50.581(12) ?
  Ca1 Ca1 O1 1_655 . 9_445 178.18(16) ?
  Ca1 Ca1 O1 1_655 . 9_545 1.82(15) ?
  Ca1 Ca1 O2 1_655 . 2_664 90.0000(11) ?
  Ca1 Ca1 O2 1_655 . 4_566 90.0000(11) ?
  Ca1 Ca1 O3 1_655 . . 61.12(11) ?
  Ca1 Ca1 O3 1_655 . 9_445 120.87(11) ?
  Ca1 Ca1 O3 1_655 . 3_655 118.88(11) ?
  Ca1 Ca1 O3 1_655 . 11_645 59.13(11) ?
  Ca1 Ca1 O3 1_655 . 6_555 61.12(11) ?
  Ca1 Ca1 O3 1_655 . 14_445 120.87(11) ?
  Ca1 Ca1 O3 1_655 . 8_655 118.88(11) ?
  Ca1 Ca1 O3 1_655 . 16_645 59.13(11) ?
  Ca1 Ca1 C1 1_655 . . 90.00(3) ?
  Ca1 Ca1 C1 1_655 . 9_445 147.13(13) ?
  Ca1 Ca1 C1 1_655 . 9_545 32.87(13) ?
  Ca1 Ca1 C1 1_655 . 3_655 90.00(3) ?
  Ca1 Ca1 C1 1_655 . 11_545 147.13(13) ?
  Ca1 Ca1 C1 1_655 . 11_645 32.87(13) ?
  Ca1 Ca1 Ca1 9_445 . 9_455 110.65(2) ?
  Ca1 Ca1 Ca1 9_445 . 9_545 69.35(3) ?
  Ca1 Ca1 Ca1 9_445 . 9_555 180 ?
  Ca1 Ca1 Si1 9_445 . 1_545 60.22(3) ?
  Ca1 Ca1 Si1 9_445 . 9_445 89.728(16) ?
  Ca1 Ca1 Si1 9_445 . 9_545 135.87(3) ?
  Ca1 Ca1 Si1 9_445 . 2_664 60.22(3) ?
  Ca1 Ca1 Si1 9_445 . 10_564 89.728(16) ?
  Ca1 Ca1 Si1 9_445 . 10_664 135.87(3) ?
  Ca1 Ca1 O1 9_445 . 9_445 53.51(15) ?
  Ca1 Ca1 O1 9_445 . 9_545 122.86(15) ?
  Ca1 Ca1 O2 9_445 . 2_664 88.35(9) ?
  Ca1 Ca1 O2 9_445 . 4_566 88.35(9) ?
  Ca1 Ca1 O3 9_445 . . 150.79(11) ?
  Ca1 Ca1 O3 9_445 . 9_445 28.51(11) ?
  Ca1 Ca1 O3 9_445 . 3_655 108.86(10) ?
  Ca1 Ca1 O3 9_445 . 11_645 72.85(11) ?
  Ca1 Ca1 O3 9_445 . 6_555 150.79(11) ?
  Ca1 Ca1 O3 9_445 . 14_445 28.51(11) ?
  Ca1 Ca1 O3 9_445 . 8_655 108.86(10) ?
  Ca1 Ca1 O3 9_445 . 16_645 72.85(11) ?
  Ca1 Ca1 C1 9_445 . . 137.65(9) ?
  Ca1 Ca1 C1 9_445 . 9_445 41.65(11) ?
  Ca1 Ca1 C1 9_445 . 9_545 102.03(9) ?
  Ca1 Ca1 C1 9_445 . 3_655 137.65(9) ?
  Ca1 Ca1 C1 9_445 . 11_545 41.65(11) ?
  Ca1 Ca1 C1 9_445 . 11_645 102.03(9) ?
  Ca1 Ca1 Ca1 9_455 . 9_545 180 ?
  Ca1 Ca1 Ca1 9_455 . 9_555 69.35(3) ?
  Ca1 Ca1 Si1 9_455 . 1_545 119.777(16) ?
  Ca1 Ca1 Si1 9_455 . 9_445 44.132(16) ?
  Ca1 Ca1 Si1 9_455 . 9_545 90.27(4) ?
  Ca1 Ca1 Si1 9_455 . 2_664 119.777(16) ?
  Ca1 Ca1 Si1 9_455 . 10_564 44.132(16) ?
  Ca1 Ca1 Si1 9_455 . 10_664 90.27(4) ?
  Ca1 Ca1 O1 9_455 . 9_445 57.14(15) ?
  Ca1 Ca1 O1 9_455 . 9_545 126.49(15) ?
  Ca1 Ca1 O2 9_455 . 2_664 91.65(8) ?
  Ca1 Ca1 O2 9_455 . 4_566 91.65(8) ?
  Ca1 Ca1 O3 9_455 . . 71.14(11) ?
  Ca1 Ca1 O3 9_455 . 9_445 107.15(10) ?
  Ca1 Ca1 O3 9_455 . 3_655 29.21(11) ?
  Ca1 Ca1 O3 9_455 . 11_645 151.49(11) ?
  Ca1 Ca1 O3 9_455 . 6_555 71.14(11) ?
  Ca1 Ca1 O3 9_455 . 14_445 107.15(10) ?
  Ca1 Ca1 O3 9_455 . 8_655 29.21(11) ?
  Ca1 Ca1 O3 9_455 . 16_645 151.49(11) ?
  Ca1 Ca1 C1 9_455 . . 42.35(9) ?
  Ca1 Ca1 C1 9_455 . 9_445 77.97(8) ?
  Ca1 Ca1 C1 9_455 . 9_545 138.35(12) ?
  Ca1 Ca1 C1 9_455 . 3_655 42.35(9) ?
  Ca1 Ca1 C1 9_455 . 11_545 77.97(8) ?
  Ca1 Ca1 C1 9_455 . 11_645 138.35(12) ?
  Ca1 Ca1 Ca1 9_545 . 9_555 110.65(2) ?
  Ca1 Ca1 Si1 9_545 . 1_545 60.22(3) ?
  Ca1 Ca1 Si1 9_545 . 9_445 135.87(3) ?
  Ca1 Ca1 Si1 9_545 . 9_545 89.728(16) ?
  Ca1 Ca1 Si1 9_545 . 2_664 60.22(3) ?
  Ca1 Ca1 Si1 9_545 . 10_564 135.87(3) ?
  Ca1 Ca1 Si1 9_545 . 10_664 89.728(16) ?
  Ca1 Ca1 O1 9_545 . 9_445 122.86(15) ?
  Ca1 Ca1 O1 9_545 . 9_545 53.51(15) ?
  Ca1 Ca1 O2 9_545 . 2_664 88.35(9) ?
  Ca1 Ca1 O2 9_545 . 4_566 88.35(9) ?
  Ca1 Ca1 O3 9_545 . . 108.86(10) ?
  Ca1 Ca1 O3 9_545 . 9_445 72.85(11) ?
  Ca1 Ca1 O3 9_545 . 3_655 150.79(11) ?
  Ca1 Ca1 O3 9_545 . 11_645 28.51(11) ?
  Ca1 Ca1 O3 9_545 . 6_555 108.86(10) ?
  Ca1 Ca1 O3 9_545 . 14_445 72.85(11) ?
  Ca1 Ca1 O3 9_545 . 8_655 150.79(11) ?
  Ca1 Ca1 O3 9_545 . 16_645 28.51(11) ?
  Ca1 Ca1 C1 9_545 . . 137.65(9) ?
  Ca1 Ca1 C1 9_545 . 9_445 102.03(9) ?
  Ca1 Ca1 C1 9_545 . 9_545 41.65(11) ?
  Ca1 Ca1 C1 9_545 . 3_655 137.65(9) ?
  Ca1 Ca1 C1 9_545 . 11_545 102.03(9) ?
  Ca1 Ca1 C1 9_545 . 11_645 41.65(11) ?
  Ca1 Ca1 Si1 9_555 . 1_545 119.777(16) ?
  Ca1 Ca1 Si1 9_555 . 9_445 90.27(4) ?
  Ca1 Ca1 Si1 9_555 . 9_545 44.132(16) ?
  Ca1 Ca1 Si1 9_555 . 2_664 119.777(16) ?
  Ca1 Ca1 Si1 9_555 . 10_564 90.27(4) ?
  Ca1 Ca1 Si1 9_555 . 10_664 44.132(16) ?
  Ca1 Ca1 O1 9_555 . 9_445 126.49(15) ?
  Ca1 Ca1 O1 9_555 . 9_545 57.14(15) ?
  Ca1 Ca1 O2 9_555 . 2_664 91.65(8) ?
  Ca1 Ca1 O2 9_555 . 4_566 91.65(8) ?
  Ca1 Ca1 O3 9_555 . . 29.21(11) ?
  Ca1 Ca1 O3 9_555 . 9_445 151.49(11) ?
  Ca1 Ca1 O3 9_555 . 3_655 71.14(11) ?
  Ca1 Ca1 O3 9_555 . 11_645 107.15(10) ?
  Ca1 Ca1 O3 9_555 . 6_555 29.21(11) ?
  Ca1 Ca1 O3 9_555 . 14_445 151.49(11) ?
  Ca1 Ca1 O3 9_555 . 8_655 71.14(11) ?
  Ca1 Ca1 O3 9_555 . 16_645 107.15(10) ?
  Ca1 Ca1 C1 9_555 . . 42.35(9) ?
  Ca1 Ca1 C1 9_555 . 9_445 138.35(12) ?
  Ca1 Ca1 C1 9_555 . 9_545 77.97(8) ?
  Ca1 Ca1 C1 9_555 . 3_655 42.35(9) ?
  Ca1 Ca1 C1 9_555 . 11_545 138.35(12) ?
  Ca1 Ca1 C1 9_555 . 11_645 77.97(8) ?
  Si1 Ca1 Si1 1_545 . 9_445 75.6453(4) ?
  Si1 Ca1 Si1 1_545 . 9_545 75.6453(4) ?
  Si1 Ca1 Si1 1_545 . 2_664 105.70(5) ?
  Si1 Ca1 Si1 1_545 . 10_564 140.485(13) ?
  Si1 Ca1 Si1 1_545 . 10_664 140.485(13) ?
  Si1 Ca1 O1 1_545 . 9_445 88.90(9) ?
  Si1 Ca1 O1 1_545 . 9_545 88.90(9) ?
  Si1 Ca1 O2 1_545 . 2_664 140.84(12) ?
  Si1 Ca1 O2 1_545 . 4_566 35.14(10) ?
  Si1 Ca1 O3 1_545 . . 92.89(11) ?
  Si1 Ca1 O3 1_545 . 9_445 35.80(11) ?
  Si1 Ca1 O3 1_545 . 3_655 145.88(11) ?
  Si1 Ca1 O3 1_545 . 11_645 87.10(11) ?
  Si1 Ca1 O3 1_545 . 6_555 145.88(11) ?
  Si1 Ca1 O3 1_545 . 14_445 87.10(11) ?
  Si1 Ca1 O3 1_545 . 8_655 92.89(11) ?
  Si1 Ca1 O3 1_545 . 16_645 35.80(11) ?
  Si1 Ca1 C1 1_545 . . 101.13(17) ?
  Si1 Ca1 C1 1_545 . 9_445 57.13(13) ?
  Si1 Ca1 C1 1_545 . 9_545 57.13(13) ?
  Si1 Ca1 C1 1_545 . 3_655 153.17(17) ?
  Si1 Ca1 C1 1_545 . 11_545 98.46(15) ?
  Si1 Ca1 C1 1_545 . 11_645 98.46(15) ?
  Si1 Ca1 Si1 9_445 . 9_545 78.84(2) ?
  Si1 Ca1 Si1 9_445 . 2_664 140.485(13) ?
  Si1 Ca1 Si1 9_445 . 10_564 79.50(2) ?
  Si1 Ca1 Si1 9_445 . 10_664 128.62(5) ?
  Si1 Ca1 O1 9_445 . 9_445 51.62(8) ?
  Si1 Ca1 O1 9_445 . 9_545 130.42(8) ?
  Si1 Ca1 O2 9_445 . 2_664 130.86(6) ?
  Si1 Ca1 O2 9_445 . 4_566 51.40(6) ?
  Si1 Ca1 O3 9_445 . . 71.31(11) ?
  Si1 Ca1 O3 9_445 . 9_445 71.24(10) ?
  Si1 Ca1 O3 9_445 . 3_655 71.94(12) ?
  Si1 Ca1 O3 9_445 . 11_645 160.08(11) ?
  Si1 Ca1 O3 9_445 . 6_555 107.66(11) ?
  Si1 Ca1 O3 9_445 . 14_445 106.77(11) ?
  Si1 Ca1 O3 9_445 . 8_655 20.96(10) ?
  Si1 Ca1 O3 9_445 . 16_645 109.27(11) ?
  Si1 Ca1 C1 9_445 . . 47.93(9) ?
  Si1 Ca1 C1 9_445 . 9_445 48.08(11) ?
  Si1 Ca1 C1 9_445 . 9_545 113.49(16) ?
  Si1 Ca1 C1 9_445 . 3_655 83.74(13) ?
  Si1 Ca1 C1 9_445 . 11_545 83.42(13) ?
  Si1 Ca1 C1 9_445 . 11_645 162.19(14) ?
  Si1 Ca1 Si1 9_545 . 2_664 140.485(13) ?
  Si1 Ca1 Si1 9_545 . 10_564 128.62(5) ?
  Si1 Ca1 Si1 9_545 . 10_664 79.50(2) ?
  Si1 Ca1 O1 9_545 . 9_445 130.42(8) ?
  Si1 Ca1 O1 9_545 . 9_545 51.62(8) ?
  Si1 Ca1 O2 9_545 . 2_664 130.86(6) ?
  Si1 Ca1 O2 9_545 . 4_566 51.40(6) ?
  Si1 Ca1 O3 9_545 . . 20.96(10) ?
  Si1 Ca1 O3 9_545 . 9_445 109.27(11) ?
  Si1 Ca1 O3 9_545 . 3_655 107.66(11) ?
  Si1 Ca1 O3 9_545 . 11_645 106.77(11) ?
  Si1 Ca1 O3 9_545 . 6_555 71.94(12) ?
  Si1 Ca1 O3 9_545 . 14_445 160.08(11) ?
  Si1 Ca1 O3 9_545 . 8_655 71.31(11) ?
  Si1 Ca1 O3 9_545 . 16_645 71.24(10) ?
  Si1 Ca1 C1 9_545 . . 47.93(9) ?
  Si1 Ca1 C1 9_545 . 9_445 113.49(16) ?
  Si1 Ca1 C1 9_545 . 9_545 48.08(11) ?
  Si1 Ca1 C1 9_545 . 3_655 83.74(13) ?
  Si1 Ca1 C1 9_545 . 11_545 162.19(14) ?
  Si1 Ca1 C1 9_545 . 11_645 83.42(13) ?
  Si1 Ca1 Si1 2_664 . 10_564 75.6453(4) ?
  Si1 Ca1 Si1 2_664 . 10_664 75.6453(4) ?
  Si1 Ca1 O1 2_664 . 9_445 88.90(9) ?
  Si1 Ca1 O1 2_664 . 9_545 88.90(9) ?
  Si1 Ca1 O2 2_664 . 2_664 35.14(10) ?
  Si1 Ca1 O2 2_664 . 4_566 140.84(12) ?
  Si1 Ca1 O3 2_664 . . 145.88(11) ?
  Si1 Ca1 O3 2_664 . 9_445 87.10(11) ?
  Si1 Ca1 O3 2_664 . 3_655 92.89(11) ?
  Si1 Ca1 O3 2_664 . 11_645 35.80(11) ?
  Si1 Ca1 O3 2_664 . 6_555 92.89(11) ?
  Si1 Ca1 O3 2_664 . 14_445 35.80(11) ?
  Si1 Ca1 O3 2_664 . 8_655 145.88(11) ?
  Si1 Ca1 O3 2_664 . 16_645 87.10(11) ?
  Si1 Ca1 C1 2_664 . . 153.17(17) ?
  Si1 Ca1 C1 2_664 . 9_445 98.46(15) ?
  Si1 Ca1 C1 2_664 . 9_545 98.46(15) ?
  Si1 Ca1 C1 2_664 . 3_655 101.13(17) ?
  Si1 Ca1 C1 2_664 . 11_545 57.13(13) ?
  Si1 Ca1 C1 2_664 . 11_645 57.13(13) ?
  Si1 Ca1 Si1 10_564 . 10_664 78.84(2) ?
  Si1 Ca1 O1 10_564 . 9_445 51.62(8) ?
  Si1 Ca1 O1 10_564 . 9_545 130.42(8) ?
  Si1 Ca1 O2 10_564 . 2_664 51.40(6) ?
  Si1 Ca1 O2 10_564 . 4_566 130.86(6) ?
  Si1 Ca1 O3 10_564 . . 107.66(11) ?
  Si1 Ca1 O3 10_564 . 9_445 106.77(11) ?
  Si1 Ca1 O3 10_564 . 3_655 20.96(10) ?
  Si1 Ca1 O3 10_564 . 11_645 109.27(11) ?
  Si1 Ca1 O3 10_564 . 6_555 71.31(11) ?
  Si1 Ca1 O3 10_564 . 14_445 71.24(10) ?
  Si1 Ca1 O3 10_564 . 8_655 71.94(12) ?
  Si1 Ca1 O3 10_564 . 16_645 160.08(11) ?
  Si1 Ca1 C1 10_564 . . 83.74(13) ?
  Si1 Ca1 C1 10_564 . 9_445 83.42(13) ?
  Si1 Ca1 C1 10_564 . 9_545 162.19(14) ?
  Si1 Ca1 C1 10_564 . 3_655 47.93(9) ?
  Si1 Ca1 C1 10_564 . 11_545 48.08(11) ?
  Si1 Ca1 C1 10_564 . 11_645 113.49(16) ?
  Si1 Ca1 O1 10_664 . 9_445 130.42(8) ?
  Si1 Ca1 O1 10_664 . 9_545 51.62(8) ?
  Si1 Ca1 O2 10_664 . 2_664 51.40(6) ?
  Si1 Ca1 O2 10_664 . 4_566 130.86(6) ?
  Si1 Ca1 O3 10_664 . . 71.94(12) ?
  Si1 Ca1 O3 10_664 . 9_445 160.08(11) ?
  Si1 Ca1 O3 10_664 . 3_655 71.31(11) ?
  Si1 Ca1 O3 10_664 . 11_645 71.24(10) ?
  Si1 Ca1 O3 10_664 . 6_555 20.96(10) ?
  Si1 Ca1 O3 10_664 . 14_445 109.27(11) ?
  Si1 Ca1 O3 10_664 . 8_655 107.66(11) ?
  Si1 Ca1 O3 10_664 . 16_645 106.77(11) ?
  Si1 Ca1 C1 10_664 . . 83.74(13) ?
  Si1 Ca1 C1 10_664 . 9_445 162.19(14) ?
  Si1 Ca1 C1 10_664 . 9_545 83.42(13) ?
  Si1 Ca1 C1 10_664 . 3_655 47.93(9) ?
  Si1 Ca1 C1 10_664 . 11_545 113.49(16) ?
  Si1 Ca1 C1 10_664 . 11_645 48.08(11) ?
  O1 Ca1 O1 9_445 . 9_545 176.4(2) ?
  O1 Ca1 O2 9_445 . 2_664 89.936(6) ?
  O1 Ca1 O2 9_445 . 4_566 89.936(6) ?
  O1 Ca1 O3 9_445 . . 120.39(17) ?
  O1 Ca1 O3 9_445 . 9_445 57.62(16) ?
  O1 Ca1 O3 9_445 . 3_655 62.63(16) ?
  O1 Ca1 O3 9_445 . 11_645 119.36(17) ?
  O1 Ca1 O3 9_445 . 6_555 120.39(17) ?
  O1 Ca1 O3 9_445 . 14_445 57.62(16) ?
  O1 Ca1 O3 9_445 . 8_655 62.63(16) ?
  O1 Ca1 O3 9_445 . 16_645 119.36(17) ?
  O1 Ca1 C1 9_445 . . 91.63(13) ?
  O1 Ca1 C1 9_445 . 9_445 31.81(15) ?
  O1 Ca1 C1 9_445 . 9_545 146.00(16) ?
  O1 Ca1 C1 9_445 . 3_655 91.63(13) ?
  O1 Ca1 C1 9_445 . 11_545 31.81(15) ?
  O1 Ca1 C1 9_445 . 11_645 146.00(16) ?
  O1 Ca1 O2 9_545 . 2_664 89.936(6) ?
  O1 Ca1 O2 9_545 . 4_566 89.936(6) ?
  O1 Ca1 O3 9_545 . . 62.63(16) ?
  O1 Ca1 O3 9_545 . 9_445 119.36(17) ?
  O1 Ca1 O3 9_545 . 3_655 120.39(17) ?
  O1 Ca1 O3 9_545 . 11_645 57.62(16) ?
  O1 Ca1 O3 9_545 . 6_555 62.63(16) ?
  O1 Ca1 O3 9_545 . 14_445 119.36(17) ?
  O1 Ca1 O3 9_545 . 8_655 120.39(17) ?
  O1 Ca1 O3 9_545 . 16_645 57.62(16) ?
  O1 Ca1 C1 9_545 . . 91.63(13) ?
  O1 Ca1 C1 9_545 . 9_445 146.00(16) ?
  O1 Ca1 C1 9_545 . 9_545 31.81(15) ?
  O1 Ca1 C1 9_545 . 3_655 91.63(13) ?
  O1 Ca1 C1 9_545 . 11_545 146.00(16) ?
  O1 Ca1 C1 9_545 . 11_645 31.81(15) ?
  O2 Ca1 O2 2_664 . 4_566 175.98(16) ?
  O2 Ca1 O3 2_664 . . 120.86(15) ?
  O2 Ca1 O3 2_664 . 9_445 116.85(14) ?
  O2 Ca1 O3 2_664 . 3_655 62.49(14) ?
  O2 Ca1 O3 2_664 . 11_645 59.88(13) ?
  O2 Ca1 O3 2_664 . 6_555 62.49(14) ?
  O2 Ca1 O3 2_664 . 14_445 59.88(13) ?
  O2 Ca1 O3 2_664 . 8_655 120.86(15) ?
  O2 Ca1 O3 2_664 . 16_645 116.85(14) ?
  O2 Ca1 C1 2_664 . . 118.0(2) ?
  O2 Ca1 C1 2_664 . 9_445 114.90(17) ?
  O2 Ca1 C1 2_664 . 9_545 114.90(17) ?
  O2 Ca1 C1 2_664 . 3_655 65.99(19) ?
  O2 Ca1 C1 2_664 . 11_545 63.64(16) ?
  O2 Ca1 C1 2_664 . 11_645 63.64(16) ?
  O2 Ca1 O3 4_566 . . 62.49(14) ?
  O2 Ca1 O3 4_566 . 9_445 59.88(13) ?
  O2 Ca1 O3 4_566 . 3_655 120.86(15) ?
  O2 Ca1 O3 4_566 . 11_645 116.85(14) ?
  O2 Ca1 O3 4_566 . 6_555 120.86(15) ?
  O2 Ca1 O3 4_566 . 14_445 116.85(14) ?
  O2 Ca1 O3 4_566 . 8_655 62.49(14) ?
  O2 Ca1 O3 4_566 . 16_645 59.88(13) ?
  O2 Ca1 C1 4_566 . . 65.99(19) ?
  O2 Ca1 C1 4_566 . 9_445 63.64(16) ?
  O2 Ca1 C1 4_566 . 9_545 63.64(16) ?
  O2 Ca1 C1 4_566 . 3_655 118.0(2) ?
  O2 Ca1 C1 4_566 . 11_545 114.90(17) ?
  O2 Ca1 C1 4_566 . 11_645 114.90(17) ?
  O3 Ca1 O3 . . 9_445 122.28(16) ?
  O3 Ca1 O3 . . 3_655 86.70(15) ?
  O3 Ca1 O3 . . 11_645 120.24(15) ?
  O3 Ca1 O3 . . 6_555 58.38(16) ?
  O3 Ca1 O3 . . 14_445 178.01(15) ?
  O3 Ca1 O3 . . 8_655 57.76(15) ?
  O3 Ca1 O3 . . 16_645 92.20(14) ?
  O3 Ca1 C1 . . . 29.84(11) ?
  O3 Ca1 C1 . . 9_445 115.65(18) ?
  O3 Ca1 C1 . . 9_545 67.76(14) ?
  O3 Ca1 C1 . . 3_655 63.93(18) ?
  O3 Ca1 C1 . . 11_545 148.76(14) ?
  O3 Ca1 C1 . . 11_645 92.50(15) ?
  O3 Ca1 O3 9_445 . 3_655 120.24(15) ?
  O3 Ca1 O3 9_445 . 11_645 88.96(15) ?
  O3 Ca1 O3 9_445 . 6_555 178.01(15) ?
  O3 Ca1 O3 9_445 . 14_445 56.99(16) ?
  O3 Ca1 O3 9_445 . 8_655 92.20(14) ?
  O3 Ca1 O3 9_445 . 16_645 61.75(15) ?
  O3 Ca1 C1 9_445 . . 115.59(17) ?
  O3 Ca1 C1 9_445 . 9_445 29.40(13) ?
  O3 Ca1 C1 9_445 . 9_545 89.47(15) ?
  O3 Ca1 C1 9_445 . 3_655 148.26(11) ?
  O3 Ca1 C1 9_445 . 11_545 62.73(18) ?
  O3 Ca1 C1 9_445 . 11_645 113.81(15) ?
  O3 Ca1 O3 3_655 . 11_645 122.28(16) ?
  O3 Ca1 O3 3_655 . 6_555 57.76(15) ?
  O3 Ca1 O3 3_655 . 14_445 92.20(14) ?
  O3 Ca1 O3 3_655 . 8_655 58.38(16) ?
  O3 Ca1 O3 3_655 . 16_645 178.01(15) ?
  O3 Ca1 C1 3_655 . . 63.93(18) ?
  O3 Ca1 C1 3_655 . 9_445 92.50(15) ?
  O3 Ca1 C1 3_655 . 9_545 148.76(14) ?
  O3 Ca1 C1 3_655 . 3_655 29.84(11) ?
  O3 Ca1 C1 3_655 . 11_545 67.76(14) ?
  O3 Ca1 C1 3_655 . 11_645 115.65(18) ?
  O3 Ca1 O3 11_645 . 6_555 92.20(14) ?
  O3 Ca1 O3 11_645 . 14_445 61.75(15) ?
  O3 Ca1 O3 11_645 . 8_655 178.01(15) ?
  O3 Ca1 O3 11_645 . 16_645 56.99(16) ?
  O3 Ca1 C1 11_645 . . 148.26(11) ?
  O3 Ca1 C1 11_645 . 9_445 113.81(15) ?
  O3 Ca1 C1 11_645 . 9_545 62.73(18) ?
  O3 Ca1 C1 11_645 . 3_655 115.59(17) ?
  O3 Ca1 C1 11_645 . 11_545 89.47(15) ?
  O3 Ca1 C1 11_645 . 11_645 29.40(13) ?
  O3 Ca1 O3 6_555 . 14_445 122.28(16) ?
  O3 Ca1 O3 6_555 . 8_655 86.70(15) ?
  O3 Ca1 O3 6_555 . 16_645 120.24(15) ?
  O3 Ca1 C1 6_555 . . 63.93(18) ?
  O3 Ca1 C1 6_555 . 9_445 148.76(14) ?
  O3 Ca1 C1 6_555 . 9_545 92.50(15) ?
  O3 Ca1 C1 6_555 . 3_655 29.84(11) ?
  O3 Ca1 C1 6_555 . 11_545 115.65(18) ?
  O3 Ca1 C1 6_555 . 11_645 67.76(14) ?
  O3 Ca1 O3 14_445 . 8_655 120.24(15) ?
  O3 Ca1 O3 14_445 . 16_645 88.96(15) ?
  O3 Ca1 C1 14_445 . . 148.26(11) ?
  O3 Ca1 C1 14_445 . 9_445 62.73(18) ?
  O3 Ca1 C1 14_445 . 9_545 113.81(15) ?
  O3 Ca1 C1 14_445 . 3_655 115.59(17) ?
  O3 Ca1 C1 14_445 . 11_545 29.40(13) ?
  O3 Ca1 C1 14_445 . 11_645 89.47(15) ?
  O3 Ca1 O3 8_655 . 16_645 122.28(16) ?
  O3 Ca1 C1 8_655 . . 29.84(11) ?
  O3 Ca1 C1 8_655 . 9_445 67.76(14) ?
  O3 Ca1 C1 8_655 . 9_545 115.65(18) ?
  O3 Ca1 C1 8_655 . 3_655 63.93(18) ?
  O3 Ca1 C1 8_655 . 11_545 92.50(15) ?
  O3 Ca1 C1 8_655 . 11_645 148.76(14) ?
  O3 Ca1 C1 16_645 . . 115.59(17) ?
  O3 Ca1 C1 16_645 . 9_445 89.47(15) ?
  O3 Ca1 C1 16_645 . 9_545 29.40(13) ?
  O3 Ca1 C1 16_645 . 3_655 148.26(11) ?
  O3 Ca1 C1 16_645 . 11_545 113.81(15) ?
  O3 Ca1 C1 16_645 . 11_645 62.73(18) ?
  C1 Ca1 C1 . . 9_445 96.00(14) ?
  C1 Ca1 C1 . . 9_545 96.00(14) ?
  C1 Ca1 C1 . . 3_655 52.0(2) ?
  C1 Ca1 C1 . . 11_545 118.96(10) ?
  C1 Ca1 C1 . . 11_645 118.96(10) ?
  C1 Ca1 C1 9_445 . 9_545 114.25(18) ?
  C1 Ca1 C1 9_445 . 3_655 118.96(10) ?
  C1 Ca1 C1 9_445 . 11_545 51.3(2) ?
  C1 Ca1 C1 9_445 . 11_645 141.75(13) ?
  C1 Ca1 C1 9_545 . 3_655 118.96(10) ?
  C1 Ca1 C1 9_545 . 11_545 141.75(13) ?
  C1 Ca1 C1 9_545 . 11_645 51.3(2) ?
  C1 Ca1 C1 3_655 . 11_545 96.00(14) ?
  C1 Ca1 C1 3_655 . 11_645 96.00(14) ?
  C1 Ca1 C1 11_545 . 11_645 114.25(18) ?
  Ca1 Si1 Ca1 1_565 . 9_455 75.65(3) ?
  Ca1 Si1 Ca1 1_565 . 9_555 75.65(3) ?
  Ca1 Si1 Ca1 1_565 . 2_665 180 ?
  Ca1 Si1 Ca1 1_565 . 10_565 104.35(3) ?
  Ca1 Si1 Ca1 1_565 . 10_665 104.35(3) ?
  Ca1 Si1 O2 1_565 . . 124.95(19) ?
  Ca1 Si1 O2 1_565 . 4_576 55.05(19) ?
  Ca1 Si1 O3 1_565 . 9_455 53.42(13) ?
  Ca1 Si1 O3 1_565 . 12_466 126.58(13) ?
  Ca1 Si1 O3 1_565 . 13_666 126.58(13) ?
  Ca1 Si1 O3 1_565 . 16_655 53.42(13) ?
  Ca1 Si1 Ca1 9_455 . 9_555 78.837(14) ?
  Ca1 Si1 Ca1 9_455 . 2_665 104.35(3) ?
  Ca1 Si1 Ca1 9_455 . 10_565 101.163(14) ?
  Ca1 Si1 Ca1 9_455 . 10_665 180 ?
  Ca1 Si1 O2 9_455 . . 62.76(13) ?
  Ca1 Si1 O2 9_455 . 4_576 117.24(13) ?
  Ca1 Si1 O3 9_455 . 9_455 28.71(11) ?
  Ca1 Si1 O3 9_455 . 12_466 88.99(15) ?
  Ca1 Si1 O3 9_455 . 13_666 151.29(11) ?
  Ca1 Si1 O3 9_455 . 16_655 91.01(15) ?
  Ca1 Si1 Ca1 9_555 . 2_665 104.35(3) ?
  Ca1 Si1 Ca1 9_555 . 10_565 180 ?
  Ca1 Si1 Ca1 9_555 . 10_665 101.163(14) ?
  Ca1 Si1 O2 9_555 . . 62.76(13) ?
  Ca1 Si1 O2 9_555 . 4_576 117.24(13) ?
  Ca1 Si1 O3 9_555 . 9_455 91.01(15) ?
  Ca1 Si1 O3 9_555 . 12_466 151.29(11) ?
  Ca1 Si1 O3 9_555 . 13_666 88.99(15) ?
  Ca1 Si1 O3 9_555 . 16_655 28.71(11) ?
  Ca1 Si1 Ca1 2_665 . 10_565 75.65(3) ?
  Ca1 Si1 Ca1 2_665 . 10_665 75.65(3) ?
  Ca1 Si1 O2 2_665 . . 55.05(19) ?
  Ca1 Si1 O2 2_665 . 4_576 124.95(19) ?
  Ca1 Si1 O3 2_665 . 9_455 126.58(13) ?
  Ca1 Si1 O3 2_665 . 12_466 53.42(13) ?
  Ca1 Si1 O3 2_665 . 13_666 53.42(13) ?
  Ca1 Si1 O3 2_665 . 16_655 126.58(13) ?
  Ca1 Si1 Ca1 10_565 . 10_665 78.837(14) ?
  Ca1 Si1 O2 10_565 . . 117.24(13) ?
  Ca1 Si1 O2 10_565 . 4_576 62.76(13) ?
  Ca1 Si1 O3 10_565 . 9_455 88.99(15) ?
  Ca1 Si1 O3 10_565 . 12_466 28.71(11) ?
  Ca1 Si1 O3 10_565 . 13_666 91.01(15) ?
  Ca1 Si1 O3 10_565 . 16_655 151.29(11) ?
  Ca1 Si1 O2 10_665 . . 117.24(13) ?
  Ca1 Si1 O2 10_665 . 4_576 62.76(13) ?
  Ca1 Si1 O3 10_665 . 9_455 151.29(11) ?
  Ca1 Si1 O3 10_665 . 12_466 91.01(15) ?
  Ca1 Si1 O3 10_665 . 13_666 28.71(11) ?
  Ca1 Si1 O3 10_665 . 16_655 88.99(15) ?
  O2 Si1 O2 . . 4_576 180 ?
  O2 Si1 O3 . . 9_455 91.47(17) ?
  O2 Si1 O3 . . 12_466 88.53(17) ?
  O2 Si1 O3 . . 13_666 88.53(17) ?
  O2 Si1 O3 . . 16_655 91.47(17) ?
  O2 Si1 O3 4_576 . 9_455 88.53(17) ?
  O2 Si1 O3 4_576 . 12_466 91.47(17) ?
  O2 Si1 O3 4_576 . 13_666 91.47(17) ?
  O2 Si1 O3 4_576 . 16_655 88.53(17) ?
  O3 Si1 O3 9_455 . 12_466 90.4(2) ?
  O3 Si1 O3 9_455 . 13_666 180 ?
  O3 Si1 O3 9_455 . 16_655 89.6(2) ?
  O3 Si1 O3 12_466 . 13_666 89.6(2) ?
  O3 Si1 O3 12_466 . 16_655 180 ?
  O3 Si1 O3 13_666 . 16_655 90.4(2) ?
  Ca1 O1 Ca1 9_455 . 9_555 176.4(3) ?
  Ca1 O1 C1 9_455 . . 91.04(8) ?
  Ca1 O1 C1 9_455 . 3_655 91.04(8) ?
  Ca1 O1 C1 9_555 . . 91.04(8) ?
  Ca1 O1 C1 9_555 . 3_655 91.04(8) ?
  C1 O1 C1 . . 3_655 110.4(5) ?
  Ca1 O2 Si1 2_665 . . 89.8(2) ?
  Ca1 O2 C1 2_665 . . 141.3(4) ?
  Si1 O2 C1 . . . 128.9(4) ?
  Ca1 O3 Ca1 . . 9_555 122.3(2) ?
  Ca1 O3 Si1 . . 9_545 130.32(18) ?
  Ca1 O3 C1 . . . 92.6(3) ?
  Ca1 O3 Si1 9_555 . 9_545 90.79(17) ?
  Ca1 O3 C1 9_555 . . 92.2(3) ?
  Si1 O3 C1 9_545 . . 124.7(4) ?
  Ca1 C1 Ca1 . . 9_455 96.00(18) ?
  Ca1 C1 Ca1 . . 9_555 96.00(18) ?
  Ca1 C1 O1 . . . 98.8(4) ?
  Ca1 C1 O2 . . . 152.8(5) ?
  Ca1 C1 O3 . . . 57.6(2) ?
  Ca1 C1 O3 . . 8_655 57.6(2) ?
  Ca1 C1 Ca1 9_455 . 9_555 114.3(3) ?
  Ca1 C1 O1 9_455 . . 57.16(13) ?
  Ca1 C1 O2 9_455 . . 98.68(16) ?
  Ca1 C1 O3 9_455 . . 148.4(5) ?
  Ca1 C1 O3 9_455 . 8_655 58.4(2) ?
  Ca1 C1 O1 9_555 . . 57.16(13) ?
  Ca1 C1 O2 9_555 . . 98.68(16) ?
  Ca1 C1 O3 9_555 . . 58.4(2) ?
  Ca1 C1 O3 9_555 . 8_655 148.4(5) ?
  O1 C1 O2 . . . 108.5(4) ?
  O1 C1 O3 . . . 106.4(5) ?
  O1 C1 O3 . . 8_655 106.4(5) ?
  O2 C1 O3 . . . 112.6(5) ?
  O2 C1 O3 . . 8_655 112.6(5) ?
  O3 C1 O3 . . 8_655 110.0(4) ?

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



