####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 2393144'
loop_
_audit_author_name
_audit_author_address
'Apostolos Pantousas'
;ESRF
France
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-06-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.560 Why?
RESPONSE: Measurement in Diamond anvil cell with 33 degree angle opening
;
# Added during the CSD deposition process: Monday 19 May 2025 08:46 AM
# end Validation Reply Form

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

# 5. CHEMICAL DATA

_chemical_name_systematic        'calcium bicarbonate'
_chemical_name_common            'calcium sorocarbonate'
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C2 Ca1 O5'
_chemical_formula_weight         144.1
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P -2xabc;-2yab;2zc'
_symmetry_Int_Tables_number      33

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2

_cell_length_a                   3.8651(18)
_cell_length_b                   13.334(5)
_cell_length_c                   3.6804(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     189.68(13)

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    92
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      19.72
_cell_measurement_pressure       122000000
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    5.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             288

_exptl_absorpt_coefficient_mu    0.673
_exptl_crystal_description       'grain in laser-heated diamond anvil cell'
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_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  0.527
_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_pressure         122000000
_diffrn_ambient_temperature      293
_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_details      ?
_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            356
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         21
_diffrn_reflns_theta_full        15.81
_diffrn_measured_fraction_theta_max 0.37
_diffrn_measured_fraction_theta_full 0.56
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.1233
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_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             304
_reflns_number_gt                155
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_gt          0.0750
_refine_ls_R_factor_all          0.1290
_refine_ls_wR_factor_ref         0.0828
_refine_ls_goodness_of_fit_ref   1.3005
_refine_ls_goodness_of_fit_gt    1.7689
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         304
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_number_constraints    1
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo)+(0.01P)²+0.0000P] where P=(Fo+2Fc)/3'
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0472
_refine_ls_shift/su_mean         0.0060
_refine_diff_density_max         1.42
_refine_diff_density_min         -1.66
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 
;  87 of Friedel pairs used in the refinement
;
_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'

_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 0.4341(6) 0.3744(3) 0.7766(11) Uani 0.0145(6) 4 1 d . . .
O1 O 0.588(3) 0.4557(8) 0.265(5) Uiso 0.017(3) 4 1 d . . .
O2 O 0.081(2) 0.3766(11) 0.304(4) Uiso 0.013(2) 4 1 d . . .
O3 O 0.605(3) 0.2861(8) 0.310(3) Uiso 0.016(2) 4 1 d . . .
C1 C 0.574(6) 0.7900(13) 0.669(4) Uiso 0.020(3) 4 1 d . . .
C2 C 1.091(5) 0.5408(11) 0.699(3) Uiso 0.011(3) 4 1 d . . .
O4 O 0.062(3) 0.5352(8) 0.332(3) Uiso 0.009(2) 4 1 d . . .
O5 O 0.570(3) 0.7948(9) 0.327(3) Uiso 0.010(2) 4 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 3.865(5) ?
Ca1 Ca1 . 1_554 3.680(6) ?
Ca1 Ca1 . 1_556 3.680(6) ?
Ca1 Ca1 . 1_655 3.865(5) ?
Ca1 Ca1 . 2_664 3.855(6) ?
Ca1 Ca1 . 2_665 3.855(6) ?
Ca1 Ca1 . 3_455 3.839(6) ?
Ca1 Ca1 . 3_555 3.839(6) ?
Ca1 O1 . . 2.254(18) ?
Ca1 O1 . 1_556 2.180(18) ?
Ca1 O1 . 2_665 2.267(12) ?
Ca1 O2 . . 2.209(12) ?
Ca1 O2 . 1_556 2.373(12) ?
Ca1 O3 . . 2.185(13) ?
Ca1 O3 . 1_556 2.382(13) ?
Ca1 C1 . 2_664 3.131(17) ?
Ca1 C1 . 2_665 2.625(17) ?
Ca1 C1 . 4_545 2.69(2) ?
Ca1 C1 . 4_644 3.142(19) ?
Ca1 C1 . 4_645 2.64(2) ?
Ca1 C2 . 1_455 2.600(16) ?
Ca1 C2 . 2_664 3.149(15) ?
Ca1 C2 . 2_665 2.796(16) ?
Ca1 C2 . 2_764 3.027(15) ?
Ca1 C2 . 2_765 2.658(15) ?
Ca1 O4 . 2_565 2.275(12) ?
Ca1 O4 . 2_665 2.298(12) ?
Ca1 O5 . 2_665 2.264(13) ?
Ca1 O5 . 4_545 2.225(12) ?
Ca1 O5 . 4_645 2.199(12) ?
O1 C2 . 2_764 1.26(2) ?
O2 C1 . 4_544 1.39(2) ?
O2 C2 . 2_664 1.34(2) ?
O3 C1 . 2_664 1.33(2) ?
O3 C1 . 4_644 1.34(3) ?
C1 O5 . . 1.261(18) ?
C2 O4 . 1_655 1.359(14) ?
C2 O4 . 2_665 1.272(19) ?

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_554 90.00(10) ?
Ca1 Ca1 Ca1 1_455 . 1_556 90.00(10) ?
Ca1 Ca1 Ca1 1_455 . 1_655 180 ?
Ca1 Ca1 Ca1 1_455 . 2_664 97.59(11) ?
Ca1 Ca1 Ca1 1_455 . 2_665 97.59(11) ?
Ca1 Ca1 Ca1 1_455 . 3_455 59.78(9) ?
Ca1 Ca1 Ca1 1_455 . 3_555 120.22(13) ?
Ca1 Ca1 O1 1_455 . . 105.3(3) ?
Ca1 Ca1 O1 1_455 . 1_556 105.8(3) ?
Ca1 Ca1 O1 1_455 . 2_665 87.8(3) ?
Ca1 Ca1 O2 1_455 . . 51.9(3) ?
Ca1 Ca1 O2 1_455 . 1_556 54.9(3) ?
Ca1 Ca1 O3 1_455 . . 107.6(3) ?
Ca1 Ca1 O3 1_455 . 1_556 106.1(3) ?
Ca1 Ca1 C1 1_455 . 2_664 89.4(4) ?
Ca1 Ca1 C1 1_455 . 2_665 89.3(5) ?
Ca1 Ca1 C1 1_455 . 4_545 43.0(4) ?
Ca1 Ca1 C1 1_455 . 4_644 127.2(4) ?
Ca1 Ca1 C1 1_455 . 4_645 136.0(5) ?
Ca1 Ca1 C2 1_455 . 1_455 59.3(4) ?
Ca1 Ca1 C2 1_455 . 2_664 49.9(3) ?
Ca1 Ca1 C2 1_455 . 2_665 43.5(3) ?
Ca1 Ca1 C2 1_455 . 2_764 127.3(3) ?
Ca1 Ca1 C2 1_455 . 2_765 133.7(4) ?
Ca1 Ca1 O4 1_455 . 2_565 32.5(3) ?
Ca1 Ca1 O4 1_455 . 2_665 147.9(3) ?
Ca1 Ca1 O5 1_455 . 2_665 89.6(3) ?
Ca1 Ca1 O5 1_455 . 4_545 28.9(3) ?
Ca1 Ca1 O5 1_455 . 4_645 150.7(4) ?
Ca1 Ca1 Ca1 1_554 . 1_556 180 ?
Ca1 Ca1 Ca1 1_554 . 1_655 90.00(10) ?
Ca1 Ca1 Ca1 1_554 . 2_664 61.49(11) ?
Ca1 Ca1 Ca1 1_554 . 2_665 118.51(14) ?
Ca1 Ca1 Ca1 1_554 . 3_455 90.00(12) ?
Ca1 Ca1 Ca1 1_554 . 3_555 90.00(12) ?
Ca1 Ca1 O1 1_554 . . 33.3(4) ?
Ca1 Ca1 O1 1_554 . 1_556 145.5(4) ?
Ca1 Ca1 O1 1_554 . 2_665 88.9(5) ?
Ca1 Ca1 O2 1_554 . . 38.1(3) ?
Ca1 Ca1 O2 1_554 . 1_556 144.9(3) ?
Ca1 Ca1 O3 1_554 . . 38.2(3) ?
Ca1 Ca1 O3 1_554 . 1_556 145.5(3) ?
Ca1 Ca1 C1 1_554 . 2_664 44.4(3) ?
Ca1 Ca1 C1 1_554 . 2_665 123.4(4) ?
Ca1 Ca1 C1 1_554 . 4_545 122.5(4) ?
Ca1 Ca1 C1 1_554 . 4_644 44.7(3) ?
Ca1 Ca1 C1 1_554 . 4_645 123.2(4) ?
Ca1 Ca1 C2 1_554 . 1_455 83.7(3) ?
Ca1 Ca1 C2 1_554 . 2_664 47.6(3) ?
Ca1 Ca1 C2 1_554 . 2_665 123.8(3) ?
Ca1 Ca1 C2 1_554 . 2_764 45.4(3) ?
Ca1 Ca1 C2 1_554 . 2_765 125.8(3) ?
Ca1 Ca1 O4 1_554 . 2_565 95.1(3) ?
Ca1 Ca1 O4 1_554 . 2_665 95.1(3) ?
Ca1 Ca1 O5 1_554 . 2_665 94.7(3) ?
Ca1 Ca1 O5 1_554 . 4_545 94.8(3) ?
Ca1 Ca1 O5 1_554 . 4_645 94.8(3) ?
Ca1 Ca1 Ca1 1_556 . 1_655 90.00(10) ?
Ca1 Ca1 Ca1 1_556 . 2_664 118.51(14) ?
Ca1 Ca1 Ca1 1_556 . 2_665 61.49(11) ?
Ca1 Ca1 Ca1 1_556 . 3_455 90.00(12) ?
Ca1 Ca1 Ca1 1_556 . 3_555 90.00(12) ?
Ca1 Ca1 O1 1_556 . . 146.7(4) ?
Ca1 Ca1 O1 1_556 . 1_556 34.5(4) ?
Ca1 Ca1 O1 1_556 . 2_665 91.1(5) ?
Ca1 Ca1 O2 1_556 . . 141.9(3) ?
Ca1 Ca1 O2 1_556 . 1_556 35.1(3) ?
Ca1 Ca1 O3 1_556 . . 141.8(4) ?
Ca1 Ca1 O3 1_556 . 1_556 34.5(3) ?
Ca1 Ca1 C1 1_556 . 2_664 135.6(3) ?
Ca1 Ca1 C1 1_556 . 2_665 56.6(4) ?
Ca1 Ca1 C1 1_556 . 4_545 57.5(4) ?
Ca1 Ca1 C1 1_556 . 4_644 135.3(4) ?
Ca1 Ca1 C1 1_556 . 4_645 56.8(4) ?
Ca1 Ca1 C2 1_556 . 1_455 96.3(3) ?
Ca1 Ca1 C2 1_556 . 2_664 132.4(3) ?
Ca1 Ca1 C2 1_556 . 2_665 56.2(3) ?
Ca1 Ca1 C2 1_556 . 2_764 134.6(3) ?
Ca1 Ca1 C2 1_556 . 2_765 54.2(3) ?
Ca1 Ca1 O4 1_556 . 2_565 84.9(3) ?
Ca1 Ca1 O4 1_556 . 2_665 84.9(3) ?
Ca1 Ca1 O5 1_556 . 2_665 85.3(3) ?
Ca1 Ca1 O5 1_556 . 4_545 85.2(3) ?
Ca1 Ca1 O5 1_556 . 4_645 85.2(3) ?
Ca1 Ca1 Ca1 1_655 . 2_664 82.41(10) ?
Ca1 Ca1 Ca1 1_655 . 2_665 82.41(10) ?
Ca1 Ca1 Ca1 1_655 . 3_455 120.22(13) ?
Ca1 Ca1 Ca1 1_655 . 3_555 59.78(9) ?
Ca1 Ca1 O1 1_655 . . 74.7(3) ?
Ca1 Ca1 O1 1_655 . 1_556 74.2(3) ?
Ca1 Ca1 O1 1_655 . 2_665 92.2(3) ?
Ca1 Ca1 O2 1_655 . . 128.1(3) ?
Ca1 Ca1 O2 1_655 . 1_556 125.1(3) ?
Ca1 Ca1 O3 1_655 . . 72.4(3) ?
Ca1 Ca1 O3 1_655 . 1_556 73.9(3) ?
Ca1 Ca1 C1 1_655 . 2_664 90.6(4) ?
Ca1 Ca1 C1 1_655 . 2_665 90.7(5) ?
Ca1 Ca1 C1 1_655 . 4_545 137.0(4) ?
Ca1 Ca1 C1 1_655 . 4_644 52.8(4) ?
Ca1 Ca1 C1 1_655 . 4_645 44.0(4) ?
Ca1 Ca1 C2 1_655 . 1_455 120.7(4) ?
Ca1 Ca1 C2 1_655 . 2_664 130.1(3) ?
Ca1 Ca1 C2 1_655 . 2_665 136.5(3) ?
Ca1 Ca1 C2 1_655 . 2_764 52.7(3) ?
Ca1 Ca1 C2 1_655 . 2_765 46.3(3) ?
Ca1 Ca1 O4 1_655 . 2_565 147.5(3) ?
Ca1 Ca1 O4 1_655 . 2_665 32.1(3) ?
Ca1 Ca1 O5 1_655 . 2_665 90.4(3) ?
Ca1 Ca1 O5 1_655 . 4_545 151.1(4) ?
Ca1 Ca1 O5 1_655 . 4_645 29.3(3) ?
Ca1 Ca1 Ca1 2_664 . 2_665 57.02(11) ?
Ca1 Ca1 Ca1 2_664 . 3_455 144.80(13) ?
Ca1 Ca1 Ca1 2_664 . 3_555 133.17(11) ?
Ca1 Ca1 O1 2_664 . . 31.6(3) ?
Ca1 Ca1 O1 2_664 . 1_556 85.7(4) ?
Ca1 Ca1 O1 2_664 . 2_665 29.3(5) ?
Ca1 Ca1 O2 2_664 . . 72.2(4) ?
Ca1 Ca1 O2 2_664 . 1_556 117.1(4) ?
Ca1 Ca1 O3 2_664 . . 93.0(3) ?
Ca1 Ca1 O3 2_664 . 1_556 141.8(3) ?
Ca1 Ca1 C1 2_664 . 2_664 105.6(3) ?
Ca1 Ca1 C1 2_664 . 2_665 171.7(5) ?
Ca1 Ca1 C1 2_664 . 4_545 135.8(4) ?
Ca1 Ca1 C1 2_664 . 4_644 83.8(3) ?
Ca1 Ca1 C1 2_664 . 4_645 122.5(4) ?
Ca1 Ca1 C2 2_664 . 1_455 43.4(3) ?
Ca1 Ca1 C2 2_664 . 2_664 56.7(3) ?
Ca1 Ca1 C2 2_664 . 2_665 90.6(3) ?
Ca1 Ca1 C2 2_664 . 2_764 42.3(3) ?
Ca1 Ca1 C2 2_664 . 2_765 79.6(3) ?
Ca1 Ca1 O4 2_664 . 2_565 72.2(3) ?
Ca1 Ca1 O4 2_664 . 2_665 58.3(3) ?
Ca1 Ca1 O5 2_664 . 2_665 154.9(3) ?
Ca1 Ca1 O5 2_664 . 4_545 124.7(3) ?
Ca1 Ca1 O5 2_664 . 4_645 110.1(3) ?
Ca1 Ca1 Ca1 2_665 . 3_455 144.80(13) ?
Ca1 Ca1 Ca1 2_665 . 3_555 133.17(11) ?
Ca1 Ca1 O1 2_665 . . 86.9(4) ?
Ca1 Ca1 O1 2_665 . 1_556 30.6(4) ?
Ca1 Ca1 O1 2_665 . 2_665 31.4(5) ?
Ca1 Ca1 O2 2_665 . . 116.5(4) ?
Ca1 Ca1 O2 2_665 . 1_556 71.0(3) ?
Ca1 Ca1 O3 2_665 . . 143.5(3) ?
Ca1 Ca1 O3 2_665 . 1_556 90.0(3) ?
Ca1 Ca1 C1 2_665 . 2_664 161.9(3) ?
Ca1 Ca1 C1 2_665 . 2_665 117.7(4) ?
Ca1 Ca1 C1 2_665 . 4_545 101.8(4) ?
Ca1 Ca1 C1 2_665 . 4_644 124.8(4) ?
Ca1 Ca1 C1 2_665 . 4_645 90.8(4) ?
Ca1 Ca1 C2 2_665 . 1_455 51.6(3) ?
Ca1 Ca1 C2 2_665 . 2_664 95.5(3) ?
Ca1 Ca1 C2 2_665 . 2_665 58.6(3) ?
Ca1 Ca1 C2 2_665 . 2_764 86.0(3) ?
Ca1 Ca1 C2 2_665 . 2_765 42.3(4) ?
Ca1 Ca1 O4 2_665 . 2_565 67.0(3) ?
Ca1 Ca1 O4 2_665 . 2_665 52.4(3) ?
Ca1 Ca1 O5 2_665 . 2_665 145.9(3) ?
Ca1 Ca1 O5 2_665 . 4_545 119.3(3) ?
Ca1 Ca1 O5 2_665 . 4_645 105.3(3) ?
Ca1 Ca1 Ca1 3_455 . 3_555 60.44(10) ?
Ca1 Ca1 O1 3_455 . . 123.3(4) ?
Ca1 Ca1 O1 3_455 . 1_556 124.5(4) ?
Ca1 Ca1 O1 3_455 . 2_665 147.6(3) ?
Ca1 Ca1 O2 3_455 . . 72.6(4) ?
Ca1 Ca1 O2 3_455 . 1_556 73.8(3) ?
Ca1 Ca1 O3 3_455 . . 71.7(3) ?
Ca1 Ca1 O3 3_455 . 1_556 73.3(3) ?
Ca1 Ca1 C1 3_455 . 2_664 52.4(4) ?
Ca1 Ca1 C1 3_455 . 2_665 43.3(4) ?
Ca1 Ca1 C1 3_455 . 4_545 43.1(4) ?
Ca1 Ca1 C1 3_455 . 4_644 89.7(4) ?
Ca1 Ca1 C1 3_455 . 4_645 89.6(4) ?
Ca1 Ca1 C2 3_455 . 1_455 118.7(4) ?
Ca1 Ca1 C2 3_455 . 2_664 89.2(3) ?
Ca1 Ca1 C2 3_455 . 2_665 89.1(3) ?
Ca1 Ca1 C2 3_455 . 2_764 128.9(3) ?
Ca1 Ca1 C2 3_455 . 2_765 135.6(3) ?
Ca1 Ca1 O4 3_455 . 2_565 91.9(3) ?
Ca1 Ca1 O4 3_455 . 2_665 151.6(3) ?
Ca1 Ca1 O5 3_455 . 2_665 30.2(3) ?
Ca1 Ca1 O5 3_455 . 4_545 31.5(3) ?
Ca1 Ca1 O5 3_455 . 4_645 91.3(3) ?
Ca1 Ca1 O1 3_555 . . 106.4(3) ?
Ca1 Ca1 O1 3_555 . 1_556 107.0(3) ?
Ca1 Ca1 O1 3_555 . 2_665 151.9(3) ?
Ca1 Ca1 O2 3_555 . . 108.8(4) ?
Ca1 Ca1 O2 3_555 . 1_556 107.4(4) ?
Ca1 Ca1 O3 3_555 . . 51.8(3) ?
Ca1 Ca1 O3 3_555 . 1_556 55.5(3) ?
Ca1 Ca1 C1 3_555 . 2_664 53.2(4) ?
Ca1 Ca1 C1 3_555 . 2_665 44.3(4) ?
Ca1 Ca1 C1 3_555 . 4_545 90.3(4) ?
Ca1 Ca1 C1 3_555 . 4_644 52.1(3) ?
Ca1 Ca1 C1 3_555 . 4_645 43.0(4) ?
Ca1 Ca1 C2 3_555 . 1_455 173.7(3) ?
Ca1 Ca1 C2 3_555 . 2_664 129.4(3) ?
Ca1 Ca1 C2 3_555 . 2_665 135.6(3) ?
Ca1 Ca1 C2 3_555 . 2_764 91.0(3) ?
Ca1 Ca1 C2 3_555 . 2_765 91.1(4) ?
Ca1 Ca1 O4 3_555 . 2_565 151.9(3) ?
Ca1 Ca1 O4 3_555 . 2_665 91.5(3) ?
Ca1 Ca1 O5 3_555 . 2_665 30.9(3) ?
Ca1 Ca1 O5 3_555 . 4_545 91.6(3) ?
Ca1 Ca1 O5 3_555 . 4_645 31.2(3) ?
O1 Ca1 O1 . . 1_556 112.2(6) ?
O1 Ca1 O1 . . 2_665 60.9(6) ?
O1 Ca1 O2 . . . 59.9(5) ?
O1 Ca1 O2 . . 1_556 146.1(5) ?
O1 Ca1 O3 . . . 61.5(5) ?
O1 Ca1 O3 . . 1_556 148.6(4) ?
O1 Ca1 C1 . . 2_664 75.1(5) ?
O1 Ca1 C1 . . 2_665 149.9(5) ?
O1 Ca1 C1 . . 4_545 147.6(5) ?
O1 Ca1 C1 . . 4_644 54.4(4) ?
O1 Ca1 C1 . . 4_645 118.2(5) ?
O1 Ca1 C2 . . 1_455 68.5(4) ?
O1 Ca1 C2 . . 2_664 55.5(4) ?
O1 Ca1 C2 . . 2_665 117.5(4) ?
O1 Ca1 C2 . . 2_764 22.1(4) ?
O1 Ca1 C2 . . 2_765 95.9(5) ?
O1 Ca1 O4 . . 2_565 92.4(4) ?
O1 Ca1 O4 . . 2_665 66.3(4) ?
O1 Ca1 O5 . . 2_665 123.3(5) ?
O1 Ca1 O5 . . 4_545 122.0(5) ?
O1 Ca1 O5 . . 4_645 94.2(4) ?
O1 Ca1 O1 1_556 . 2_665 61.9(6) ?
O1 Ca1 O2 1_556 . . 144.1(5) ?
O1 Ca1 O2 1_556 . 1_556 58.4(5) ?
O1 Ca1 O3 1_556 . . 146.4(5) ?
O1 Ca1 O3 1_556 . 1_556 59.4(5) ?
O1 Ca1 C1 1_556 . 2_664 159.9(5) ?
O1 Ca1 C1 1_556 . 2_665 88.0(5) ?
O1 Ca1 C1 1_556 . 4_545 88.0(5) ?
O1 Ca1 C1 1_556 . 4_644 126.8(5) ?
O1 Ca1 C1 1_556 . 4_645 64.2(5) ?
O1 Ca1 C2 1_556 . 1_455 78.8(4) ?
O1 Ca1 C2 1_556 . 2_664 123.6(4) ?
O1 Ca1 C2 1_556 . 2_665 62.5(4) ?
O1 Ca1 C2 1_556 . 2_764 103.1(5) ?
O1 Ca1 C2 1_556 . 2_765 28.1(5) ?
O1 Ca1 O4 1_556 . 2_565 83.9(4) ?
O1 Ca1 O4 1_556 . 2_665 55.6(4) ?
O1 Ca1 O5 1_556 . 2_665 115.5(5) ?
O1 Ca1 O5 1_556 . 4_545 114.0(5) ?
O1 Ca1 O5 1_556 . 4_645 86.1(4) ?
O1 Ca1 O2 2_665 . . 87.0(6) ?
O1 Ca1 O2 2_665 . 1_556 89.0(6) ?
O1 Ca1 O3 2_665 . . 122.3(6) ?
O1 Ca1 O3 2_665 . 1_556 121.4(6) ?
O1 Ca1 C1 2_665 . 2_664 133.2(6) ?
O1 Ca1 C1 2_665 . 2_665 147.6(6) ?
O1 Ca1 C1 2_665 . 4_545 113.7(6) ?
O1 Ca1 C1 2_665 . 4_644 111.5(6) ?
O1 Ca1 C1 2_665 . 4_645 117.7(6) ?
O1 Ca1 C2 2_665 . 1_455 29.1(5) ?
O1 Ca1 C2 2_665 . 2_664 66.7(5) ?
O1 Ca1 C2 2_665 . 2_665 65.1(5) ?
O1 Ca1 C2 2_665 . 2_764 68.7(5) ?
O1 Ca1 C2 2_665 . 2_765 67.2(5) ?
O1 Ca1 O4 2_665 . 2_565 56.0(4) ?
O1 Ca1 O4 2_665 . 2_665 60.7(4) ?
O1 Ca1 O5 2_665 . 2_665 175.6(6) ?
O1 Ca1 O5 2_665 . 4_545 116.4(5) ?
O1 Ca1 O5 2_665 . 4_645 121.1(5) ?
O2 Ca1 O2 . . 1_556 106.8(4) ?
O2 Ca1 O3 . . . 64.9(5) ?
O2 Ca1 O3 . . 1_556 145.7(5) ?
O2 Ca1 C1 . . 2_664 56.0(5) ?
O2 Ca1 C1 . . 2_665 115.9(6) ?
O2 Ca1 C1 . . 4_545 88.7(5) ?
O2 Ca1 C1 . . 4_644 79.5(5) ?
O2 Ca1 C1 . . 4_645 151.7(5) ?
O2 Ca1 C2 . . 1_455 65.7(5) ?
O2 Ca1 C2 . . 2_664 21.0(4) ?
O2 Ca1 C2 . . 2_665 89.1(4) ?
O2 Ca1 C2 . . 2_764 79.4(4) ?
O2 Ca1 C2 . . 2_765 151.7(5) ?
O2 Ca1 O4 . . 2_565 62.8(4) ?
O2 Ca1 O4 . . 2_665 125.8(4) ?
O2 Ca1 O5 . . 2_665 94.2(5) ?
O2 Ca1 O5 . . 4_545 62.1(4) ?
O2 Ca1 O5 . . 4_645 127.6(5) ?
O2 Ca1 O3 1_556 . . 145.5(5) ?
O2 Ca1 O3 1_556 . 1_556 59.4(4) ?
O2 Ca1 C1 1_556 . 2_664 125.9(5) ?
O2 Ca1 C1 1_556 . 2_665 63.4(5) ?
O2 Ca1 C1 1_556 . 4_545 31.2(5) ?
O2 Ca1 C1 1_556 . 4_644 159.1(5) ?
O2 Ca1 C1 1_556 . 4_645 88.3(5) ?
O2 Ca1 C2 1_556 . 1_455 77.7(4) ?
O2 Ca1 C2 1_556 . 2_664 100.2(4) ?
O2 Ca1 C2 1_556 . 2_665 28.7(4) ?
O2 Ca1 C2 1_556 . 2_764 156.7(5) ?
O2 Ca1 C2 1_556 . 2_765 85.0(4) ?
O2 Ca1 O4 1_556 . 2_565 55.6(4) ?
O2 Ca1 O4 1_556 . 2_665 114.0(4) ?
O2 Ca1 O5 1_556 . 2_665 86.6(5) ?
O2 Ca1 O5 1_556 . 4_545 55.6(4) ?
O2 Ca1 O5 1_556 . 4_645 116.0(4) ?
O3 Ca1 O3 . . 1_556 107.3(4) ?
O3 Ca1 C1 . . 2_664 20.7(5) ?
O3 Ca1 C1 . . 2_665 89.2(5) ?
O3 Ca1 C1 . . 4_545 114.7(5) ?
O3 Ca1 C1 . . 4_644 20.7(5) ?
O3 Ca1 C1 . . 4_645 89.0(5) ?
O3 Ca1 C2 . . 1_455 121.9(4) ?
O3 Ca1 C2 . . 2_664 81.8(4) ?
O3 Ca1 C2 . . 2_665 151.0(5) ?
O3 Ca1 C2 . . 2_764 57.7(4) ?
O3 Ca1 C2 . . 2_765 118.7(5) ?
O3 Ca1 O4 . . 2_565 127.7(4) ?
O3 Ca1 O4 . . 2_665 95.5(4) ?
O3 Ca1 O5 . . 2_665 61.9(4) ?
O3 Ca1 O5 . . 4_545 94.2(5) ?
O3 Ca1 O5 . . 4_645 62.8(4) ?
O3 Ca1 C1 1_556 . 2_664 104.2(4) ?
O3 Ca1 C1 1_556 . 2_665 30.4(5) ?
O3 Ca1 C1 1_556 . 4_545 63.4(5) ?
O3 Ca1 C1 1_556 . 4_644 104.0(4) ?
O3 Ca1 C1 1_556 . 4_645 30.5(5) ?
O3 Ca1 C2 1_556 . 1_455 130.8(4) ?
O3 Ca1 C2 1_556 . 2_664 155.8(4) ?
O3 Ca1 C2 1_556 . 2_665 86.7(4) ?
O3 Ca1 C2 1_556 . 2_764 126.5(4) ?
O3 Ca1 C2 1_556 . 2_765 62.4(4) ?
O3 Ca1 O4 1_556 . 2_565 115.0(4) ?
O3 Ca1 O4 1_556 . 2_665 87.2(4) ?
O3 Ca1 O5 1_556 . 2_665 56.1(4) ?
O3 Ca1 O5 1_556 . 4_545 86.5(4) ?
O3 Ca1 O5 1_556 . 4_645 56.6(4) ?
C1 Ca1 C1 2_664 . 2_665 79.0(5) ?
C1 Ca1 C1 2_664 . 4_545 94.8(5) ?
C1 Ca1 C1 2_664 . 4_644 41.2(6) ?
C1 Ca1 C1 2_664 . 4_645 95.7(5) ?
C1 Ca1 C2 2_664 . 1_455 120.9(5) ?
C1 Ca1 C2 2_664 . 2_664 76.3(4) ?
C1 Ca1 C2 2_664 . 2_665 132.3(5) ?
C1 Ca1 C2 2_664 . 2_764 76.5(4) ?
C1 Ca1 C2 2_664 . 2_765 136.3(5) ?
C1 Ca1 O4 2_664 . 2_565 115.2(5) ?
C1 Ca1 O4 2_664 . 2_665 116.0(5) ?
C1 Ca1 O5 2_664 . 2_665 50.3(4) ?
C1 Ca1 O5 2_664 . 4_545 73.5(5) ?
C1 Ca1 O5 2_664 . 4_645 74.4(5) ?
C1 Ca1 C1 2_665 . 4_545 49.1(6) ?
C1 Ca1 C1 2_665 . 4_644 95.7(5) ?
C1 Ca1 C1 2_665 . 4_645 49.6(7) ?
C1 Ca1 C2 2_665 . 1_455 140.0(6) ?
C1 Ca1 C2 2_665 . 2_664 131.5(6) ?
C1 Ca1 C2 2_665 . 2_665 91.3(5) ?
C1 Ca1 C2 2_665 . 2_764 134.9(6) ?
C1 Ca1 C2 2_665 . 2_765 92.4(5) ?
C1 Ca1 O4 2_665 . 2_565 112.5(6) ?
C1 Ca1 O4 2_665 . 2_665 113.5(6) ?
C1 Ca1 O5 2_665 . 2_665 28.7(4) ?
C1 Ca1 O5 2_665 . 4_545 63.0(6) ?
C1 Ca1 O5 2_665 . 4_645 64.0(6) ?
C1 Ca1 C1 4_545 . 4_644 132.4(5) ?
C1 Ca1 C1 4_545 . 4_645 93.1(6) ?
C1 Ca1 C2 4_545 . 1_455 92.5(5) ?
C1 Ca1 C2 4_545 . 2_664 92.4(5) ?
C1 Ca1 C2 4_545 . 2_665 48.6(5) ?
C1 Ca1 C2 4_545 . 2_764 167.9(5) ?
C1 Ca1 C2 4_545 . 2_765 111.6(5) ?
C1 Ca1 O4 4_545 . 2_565 63.7(5) ?
C1 Ca1 O4 4_545 . 2_665 142.3(5) ?
C1 Ca1 O5 4_545 . 2_665 62.2(5) ?
C1 Ca1 O5 4_545 . 4_545 27.8(5) ?
C1 Ca1 O5 4_545 . 4_645 113.0(5) ?
C1 Ca1 C1 4_644 . 4_645 78.5(5) ?
C1 Ca1 C2 4_644 . 1_455 122.4(4) ?
C1 Ca1 C2 4_644 . 2_664 92.2(4) ?
C1 Ca1 C2 4_644 . 2_665 168.4(5) ?
C1 Ca1 C2 4_644 . 2_764 42.9(4) ?
C1 Ca1 C2 4_644 . 2_765 98.7(5) ?
C1 Ca1 O4 4_644 . 2_565 139.8(4) ?
C1 Ca1 O4 4_644 . 2_665 74.9(5) ?
C1 Ca1 O5 4_644 . 2_665 72.9(4) ?
C1 Ca1 O5 4_644 . 4_545 114.7(5) ?
C1 Ca1 O5 4_644 . 4_645 50.2(5) ?
C1 Ca1 C2 4_645 . 1_455 142.3(5) ?
C1 Ca1 C2 4_645 . 2_664 170.7(5) ?
C1 Ca1 C2 4_645 . 2_665 113.0(5) ?
C1 Ca1 C2 4_645 . 2_764 96.2(5) ?
C1 Ca1 C2 4_645 . 2_765 50.5(5) ?
C1 Ca1 O4 4_645 . 2_565 141.6(5) ?
C1 Ca1 O4 4_645 . 2_665 64.2(5) ?
C1 Ca1 O5 4_645 . 2_665 62.3(5) ?
C1 Ca1 O5 4_645 . 4_545 112.4(6) ?
C1 Ca1 O5 4_645 . 4_645 28.4(5) ?
C2 Ca1 C2 1_455 . 2_664 44.8(4) ?
C2 Ca1 C2 1_455 . 2_665 49.1(4) ?
C2 Ca1 C2 1_455 . 2_764 85.0(5) ?
C2 Ca1 C2 1_455 . 2_765 93.0(5) ?
C2 Ca1 O4 1_455 . 2_565 29.3(5) ?
C2 Ca1 O4 1_455 . 2_665 89.7(5) ?
C2 Ca1 O5 1_455 . 2_665 148.9(5) ?
C2 Ca1 O5 1_455 . 4_545 88.3(5) ?
C2 Ca1 O5 1_455 . 4_645 149.9(5) ?
C2 Ca1 C2 2_664 . 2_665 76.2(4) ?
C2 Ca1 C2 2_664 . 2_764 77.5(4) ?
C2 Ca1 C2 2_664 . 2_765 133.4(5) ?
C2 Ca1 O4 2_664 . 2_565 47.7(4) ?
C2 Ca1 O4 2_664 . 2_665 114.7(4) ?
C2 Ca1 O5 2_664 . 2_665 114.1(4) ?
C2 Ca1 O5 2_664 . 4_545 70.3(4) ?
C2 Ca1 O5 2_664 . 4_645 142.4(4) ?
C2 Ca1 C2 2_665 . 2_764 132.8(4) ?
C2 Ca1 C2 2_665 . 2_765 90.2(5) ?
C2 Ca1 O4 2_665 . 2_565 28.8(4) ?
C2 Ca1 O4 2_665 . 2_665 110.7(4) ?
C2 Ca1 O5 2_665 . 2_665 110.6(4) ?
C2 Ca1 O5 2_665 . 4_545 60.7(5) ?
C2 Ca1 O5 2_665 . 4_645 141.4(4) ?
C2 Ca1 C2 2_764 . 2_765 80.4(4) ?
C2 Ca1 O4 2_764 . 2_565 112.1(4) ?
C2 Ca1 O4 2_764 . 2_665 49.7(4) ?
C2 Ca1 O5 2_764 . 2_665 115.7(4) ?
C2 Ca1 O5 2_764 . 4_545 140.1(4) ?
C2 Ca1 O5 2_764 . 4_645 73.2(4) ?
C2 Ca1 O4 2_765 . 2_565 107.7(5) ?
C2 Ca1 O4 2_765 . 2_665 30.7(4) ?
C2 Ca1 O5 2_765 . 2_665 112.4(5) ?
C2 Ca1 O5 2_765 . 4_545 139.3(4) ?
C2 Ca1 O5 2_765 . 4_645 63.5(5) ?
O4 Ca1 O4 2_565 . 2_665 115.4(4) ?
O4 Ca1 O5 2_565 . 2_665 121.0(4) ?
O4 Ca1 O5 2_565 . 4_545 60.5(4) ?
O4 Ca1 O5 2_565 . 4_645 169.5(4) ?
O4 Ca1 O5 2_665 . 2_665 121.4(4) ?
O4 Ca1 O5 2_665 . 4_545 169.6(4) ?
O4 Ca1 O5 2_665 . 4_645 60.5(4) ?
O5 Ca1 O5 2_665 . 4_545 60.8(4) ?
O5 Ca1 O5 2_665 . 4_645 61.2(4) ?
O5 Ca1 O5 4_545 . 4_645 121.7(5) ?
Ca1 O1 Ca1 1_554 . . 112.2(5) ?
Ca1 O1 Ca1 1_554 . 2_664 120.2(8) ?
Ca1 O1 C2 1_554 . 2_764 97.4(11) ?
Ca1 O1 Ca1 . . 2_664 117.0(8) ?
Ca1 O1 C2 . . 2_764 115.8(11) ?
Ca1 O1 C2 2_664 . 2_764 90.2(9) ?
Ca1 O2 Ca1 1_554 . . 106.8(4) ?
Ca1 O2 C1 1_554 . 4_544 86.9(10) ?
Ca1 O2 C2 1_554 . 2_664 93.4(9) ?
Ca1 O2 C1 . . 4_544 122.4(11) ?
Ca1 O2 C2 . . 2_664 122.9(10) ?
C1 O2 C2 4_544 . 2_664 111.2(13) ?
Ca1 O3 Ca1 1_554 . . 107.3(5) ?
Ca1 O3 C1 1_554 . 2_664 84.9(9) ?
Ca1 O3 C1 1_554 . 4_644 85.4(9) ?
Ca1 O3 C1 . . 2_664 123.9(11) ?
Ca1 O3 C1 . . 4_644 124.1(10) ?
C1 O3 C1 2_664 . 4_644 111.1(14) ?
Ca1 C1 Ca1 2_664 . 2_665 79.0(5) ?
Ca1 C1 Ca1 2_664 . 4_554 92.6(6) ?
Ca1 C1 Ca1 2_664 . 4_654 93.7(6) ?
Ca1 C1 Ca1 2_664 . 4_655 134.3(8) ?
Ca1 C1 O2 2_664 . 4_555 152.0(14) ?
Ca1 C1 O3 2_664 . 2_665 64.7(8) ?
Ca1 C1 O3 2_664 . 4_655 101.0(11) ?
Ca1 C1 O5 2_664 . . 59.6(9) ?
Ca1 C1 Ca1 2_665 . 4_554 132.0(8) ?
Ca1 C1 Ca1 2_665 . 4_654 134.2(8) ?
Ca1 C1 Ca1 2_665 . 4_655 75.5(4) ?
Ca1 C1 O2 2_665 . 4_555 108.7(9) ?
Ca1 C1 O3 2_665 . 2_665 35.4(7) ?
Ca1 C1 O3 2_665 . 4_655 73.0(8) ?
Ca1 C1 O5 2_665 . . 138.5(12) ?
Ca1 C1 Ca1 4_554 . 4_654 93.1(5) ?
Ca1 C1 Ca1 4_554 . 4_655 132.4(6) ?
Ca1 C1 O2 4_554 . 4_555 61.9(9) ?
Ca1 C1 O3 4_554 . 2_665 98.4(13) ?
Ca1 C1 O3 4_554 . 4_655 153.9(12) ?
Ca1 C1 O5 4_554 . . 55.3(10) ?
Ca1 C1 Ca1 4_654 . 4_655 78.5(6) ?
Ca1 C1 O2 4_654 . 4_555 98.8(10) ?
Ca1 C1 O3 4_654 . 2_665 155.7(13) ?
Ca1 C1 O3 4_654 . 4_655 64.1(9) ?
Ca1 C1 O5 4_654 . . 56.0(9) ?
Ca1 C1 O2 4_655 . 4_555 73.2(8) ?
Ca1 C1 O3 4_655 . 2_665 108.1(10) ?
Ca1 C1 O3 4_655 . 4_655 35.2(7) ?
Ca1 C1 O5 4_655 . . 134.5(14) ?
O2 C1 O3 4_555 . 2_665 105.5(15) ?
O2 C1 O3 4_555 . 4_655 107.0(13) ?
O2 C1 O5 4_555 . . 107.9(15) ?
O3 C1 O3 2_665 . 4_655 107.5(14) ?
O3 C1 O5 2_665 . . 114.8(16) ?
O3 C1 O5 4_655 . . 113.6(17) ?
Ca1 C2 Ca1 1_655 . 2_664 140.9(6) ?
Ca1 C2 Ca1 1_655 . 2_665 124.1(4) ?
Ca1 C2 Ca1 1_655 . 2_764 94.3(5) ?
Ca1 C2 Ca1 1_655 . 2_765 86.1(4) ?
Ca1 C2 O1 1_655 . 2_765 60.7(8) ?
Ca1 C2 O2 1_655 . 2_665 157.0(9) ?
Ca1 C2 O4 1_655 . 1_655 96.0(9) ?
Ca1 C2 O4 1_655 . 2_665 61.0(8) ?
Ca1 C2 Ca1 2_664 . 2_665 76.2(4) ?
Ca1 C2 Ca1 2_664 . 2_764 90.2(4) ?
Ca1 C2 Ca1 2_664 . 2_765 132.8(6) ?
Ca1 C2 O1 2_664 . 2_765 143.4(11) ?
Ca1 C2 O2 2_664 . 2_665 57.9(7) ?
Ca1 C2 O4 2_664 . 1_655 53.8(7) ?
Ca1 C2 O4 2_664 . 2_665 101.4(10) ?
Ca1 C2 Ca1 2_665 . 2_764 133.4(6) ?
Ca1 C2 Ca1 2_665 . 2_765 77.5(3) ?
Ca1 C2 O1 2_665 . 2_765 119.4(11) ?
Ca1 C2 O2 2_665 . 2_665 36.1(7) ?
Ca1 C2 O4 2_665 . 1_655 129.7(11) ?
Ca1 C2 O4 2_665 . 2_665 74.2(8) ?
Ca1 C2 Ca1 2_764 . 2_765 80.4(5) ?
Ca1 C2 O1 2_764 . 2_765 54.4(10) ?
Ca1 C2 O2 2_764 . 2_665 99.3(9) ?
Ca1 C2 O4 2_764 . 1_655 59.8(7) ?
Ca1 C2 O4 2_764 . 2_665 152.3(11) ?
Ca1 C2 O1 2_765 . 2_765 42.1(9) ?
Ca1 C2 O2 2_765 . 2_665 78.0(7) ?
Ca1 C2 O4 2_765 . 1_655 140.2(11) ?
Ca1 C2 O4 2_765 . 2_665 108.1(8) ?
O1 C2 O2 2_765 . 2_665 113.7(13) ?
O1 C2 O4 2_765 . 1_655 105.8(14) ?
O1 C2 O4 2_765 . 2_665 114.4(14) ?
O2 C2 O4 2_665 . 1_655 106.9(12) ?
O2 C2 O4 2_665 . 2_665 108.2(13) ?
O4 C2 O4 1_655 . 2_665 107.5(12) ?
Ca1 O4 Ca1 2_564 . 2_664 115.4(5) ?
Ca1 O4 C2 2_564 . 1_455 97.4(9) ?
Ca1 O4 C2 2_564 . 2_664 89.7(10) ?
Ca1 O4 C2 2_664 . 1_455 89.4(9) ?
Ca1 O4 C2 2_664 . 2_664 141.1(10) ?
C2 O4 C2 1_455 . 2_664 117.6(11) ?
Ca1 O5 Ca1 2_664 . 4_554 117.5(5) ?
Ca1 O5 Ca1 2_664 . 4_654 118.7(5) ?
Ca1 O5 C1 2_664 . . 91.7(10) ?
Ca1 O5 Ca1 4_554 . 4_654 121.7(6) ?
Ca1 O5 C1 4_554 . . 96.9(12) ?
Ca1 O5 C1 4_654 . . 95.6(12) ?

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

_exptl_crystal_recrystallization_method 'From the Melt'
