# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_CaIoP21c
_database_code_depnum_ccdc_archive 'CCDC 1582672'
_audit_update_record             
;
2017-10-28 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;

_chemical_name_mineral           'Ca-Phthalate monohydrate'


# 1. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   11.2207(3)
_cell_length_b                   6.68473(16)
_cell_length_c                   11.9906(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.8862(8)
_cell_angle_gamma                90
_cell_volume                     888.59(4)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    6.032
_exptl_crystal_density_meas_temp ?


# 2. EXPERIMENTAL DATA

_chemical_compound_source        'Mechanochemical synthesis'
_exptl_crystal_description       powder
_exptl_crystal_colour            white
_cell_measurement_temperature    293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_measurement_device_type  'D8 Discover Bruker'
_pd_spec_mount_mode              transmission
_pd_spec_mounting                '0.5 mm glass capillary'

loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056


_pd_meas_2theta_range_min        5.4
_pd_meas_2theta_range_max        65
_pd_proc_2theta_range_inc        0.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  ?


_exptl_absorpt_correction_type   none
_pd_char_colour                  white
_pd_char_particle_morphology     platelike
_diffrn_ambient_temperature      293(2)

_cell_measurement_reflns_used    ?


# 3. REFINEMENT DATA

_computing_cell_refinement       'TOPAS Academic (Coelho, 2007)'
_computing_data_reduction        'DASH (David et al., 2006)'
_computing_structure_solution    'DASH (David et al., 2006)'
_computing_structure_refinement  'TOPAS Academic (Coelho, 2007)'
_computing_molecular_graphics    'Diamond (Crystal Impact GbR,2014)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_pd_proc_ls_prof_wR_factor       2.28
_refine_ls_goodness_of_fit_all   2.19
_refine_ls_R_I_factor            1.144

# 4. CHEMICAL DATA

_chemical_name_systematic        'Ca-Phthalate monohydrate'
_chemical_name_common            'Ca-Phthalate monohydrate'
_chemical_formula_moiety         ' 	C8 H6 Ca O5   '
_chemical_formula_sum            ' 	C8 H6 Ca O5   '
_chemical_formula_weight         222.21


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# 5. ATOMIC COORDINATES 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ca1 Ca 4 0.44242(15) 0.1192(3) 0.30615(13) 1 3
C1 C 4 0.7686 0.1401 0.1507 1 3
C2 C 4 0.8635 0.0184 0.1974 1 3
H2A H 4 0.851(4) -0.081(6) 0.249(4) 1 3
C3 C 4 0.9768 0.0438 0.1683 1 3
H3A H 4 1.041(4) -0.035(6) 0.202(3) 1 3
C4 C 4 0.9952 0.1861 0.0896 1 3
H4A H 4 1.071(4) 0.202(7) 0.069(4) 1 3
C5 C 4 0.9009 0.3049 0.041 1 3
H5A H 4 0.914(4) 0.399(7) -0.013(3) 1 3
C6 C 4 0.7871 0.2859 0.072 1 3
C7 C 4 0.6481 0.1195 0.1867 1 3
C8 C 4 0.6828 0.406 0.0124 1 3
O1 O 4 0.6121(4) -0.0485(7) 0.2146(3) 1 3
O1W O 4 0.3237(6) 0.0881(11) 0.1244(4) 1 3
H1WA H 4 0.331(6) 0.175(9) 0.074(4) 1 3
H1WB H 4 0.336(5) -0.016(8) 0.086(5) 1 3
O2 O 4 0.5849(4) 0.2742(7) 0.1919(4) 1 3
O3 O 4 0.6701(4) 0.5854(7) 0.0412(3) 1 3
O4 O 4 0.6155(4) 0.3151(7) -0.0641(4) 1 3

# 6. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.595(5) . . yes
Ca1 O1W 2.381(5) . . yes
Ca1 O2 2.487(5) . . yes
Ca1 O2 2.327(5) . 2_645 yes
Ca1 O3 2.389(4) . 2_645 yes
Ca1 O1 2.307(5) . 2_655 yes
Ca1 O4 2.335(5) . 4_555 yes
O1 C7 1.256(5) . . yes
O2 C7 1.261(5) . . yes
O3 C8 1.262(5) . . yes
O4 C8 1.252(5) . . yes
O1W H1WA 0.85(6) . . no
O1W H1WB 0.86(5) . . no
C1 C2 1.3875(1) . . no
C1 C7 1.4879(1) . . no
C1 C6 1.3943(1) . . no
C2 C3 1.3798(1) . . no
C3 C4 1.3777(1) . . no
C4 C5 1.3782(1) . . no
C5 C6 1.3898(1) . . no
C6 C8 1.5055(1) . . no
C2 H2A 0.93(4) . . no
C3 H3A 0.93(4) . . no
C4 H4A 0.93(5) . . no
C5 H5A 0.93(4) . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O1W 85.32(19) . . . yes
O1 Ca1 O2 51.00(15) . . . yes
O1 Ca1 O2 71.49(16) . . 2_645 yes
O1 Ca1 O3 142.40(16) . . 2_645 yes
O1 Ca1 O1 124.75(16) . . 2_655 yes
O1 Ca1 O4 76.94(15) . . 4_555 yes
O1W Ca1 O2 81.3(2) . . . yes
O1W Ca1 O2 82.3(2) . . 2_645 yes
O1W Ca1 O3 113.9(2) . . 2_645 yes
O1 Ca1 O1W 83.3(2) 2_655 . . yes
O1W Ca1 O4 156.4(2) . . 4_555 yes
O2 Ca1 O2 121.02(17) . . 2_645 yes
O2 Ca1 O3 157.25(18) . . 2_645 yes
O1 Ca1 O2 73.84(16) 2_655 . . yes
O2 Ca1 O4 75.48(17) . . 4_555 yes
O2 Ca1 O3 79.20(17) 2_645 . 2_645 yes
O1 Ca1 O2 157.23(18) 2_655 . 2_645 yes
O2 Ca1 O4 106.08(18) 2_645 . 4_555 yes
O1 Ca1 O3 90.63(16) 2_655 . 2_645 yes
O3 Ca1 O4 89.48(16) 2_645 . 4_555 yes
O1 Ca1 O4 94.02(17) 2_655 . 4_555 yes
Ca1 O1 C7 90.8(2) . . . yes
Ca1 O1 Ca1 105.18(18) . . 2_645 yes
Ca1 O1 C7 157.3(3) 2_645 . . yes
Ca1 O2 C7 95.7(3) . . . yes
Ca1 O2 Ca1 108.09(19) . . 2_655 yes
Ca1 O2 C7 152.8(3) 2_655 . . yes
Ca1 O3 C8 113.3(3) 2_655 . . yes
Ca1 O4 C8 138.0(3) 4_554 . . yes
H1WA O1W H1WB 98(5) . . . no
Ca1 O1W H1WA 119(4) . . . no
Ca1 O1W H1WB 117(4) . . . no
C2 C1 C6 119.85(1) . . . no
C6 C1 C7 119.87(1) . . . no
C2 C1 C7 120.25(1) . . . no
C1 C2 C3 120.36(1) . . . no
C2 C3 C4 119.97(1) . . . no
C3 C4 C5 120.06(1) . . . no
C4 C5 C6 120.76(1) . . . no
C1 C6 C5 118.94(1) . . . no
C1 C6 C8 120.53(1) . . . no
C5 C6 C8 120.22(1) . . . no
O2 C7 C1 118.8(2) . . . yes
O1 C7 O2 120.9(3) . . . yes
O1 C7 C1 120.3(2) . . . yes
O3 C8 O4 125.5(3) . . . yes
O3 C8 C6 119.29(19) . . . yes
O4 C8 C6 115.2(2) . . . yes
C1 C2 H2A 120(3) . . . no
C3 C2 H2A 120(3) . . . no
C2 C3 H3A 120(3) . . . no
C4 C3 H3A 120(3) . . . no
C3 C4 H4A 120(3) . . . no
C5 C4 H4A 120(3) . . . no
C4 C5 H5A 119(3) . . . no
C6 C5 H5A 120(3) . . . no

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1W Ca1 O1 C7 89.6(2) . . . . no
O1W Ca1 O1 Ca1 -74.1(2) . . . 2_645 no
O2 Ca1 O1 C7 7.02(18) . . . . no
O2 Ca1 O1 Ca1 -156.7(2) . . . 2_645 no
O2 Ca1 O1 C7 173.1(2) 2_645 . . . no
O2 Ca1 O1 Ca1 9.34(16) 2_645 . . 2_645 no
O3 Ca1 O1 C7 -146.3(2) 2_645 . . . no
O3 Ca1 O1 Ca1 50.0(3) 2_645 . . 2_645 no
O1 Ca1 O1 C7 11.1(3) 2_655 . . . no
O1 Ca1 O1 Ca1 -152.68(16) 2_655 . . 2_645 no
O4 Ca1 O1 C7 -74.8(2) 4_555 . . . no
O4 Ca1 O1 Ca1 121.52(18) 4_555 . . 2_645 no
O1 Ca1 O2 C7 -7.02(18) . . . . no
O1 Ca1 O2 Ca1 -173.7(3) . . . 2_655 no
O1W Ca1 O2 C7 -98.1(3) . . . . no
O1W Ca1 O2 Ca1 95.3(2) . . . 2_655 no
O2 Ca1 O2 C7 -22.5(3) 2_645 . . . no
O2 Ca1 O2 Ca1 170.86(18) 2_645 . . 2_655 no
O3 Ca1 O2 C7 127.8(4) 2_645 . . . no
O3 Ca1 O2 Ca1 -38.8(5) 2_645 . . 2_655 no
O1 Ca1 O2 C7 176.4(3) 2_655 . . . no
O1 Ca1 O2 Ca1 9.77(17) 2_655 . . 2_655 no
O4 Ca1 O2 C7 77.8(3) 4_555 . . . no
O4 Ca1 O2 Ca1 -88.9(2) 4_555 . . 2_655 no
O1 Ca1 O2 Ca1 -8.79(15) . . 2_645 2_645 no
O1 Ca1 O2 C7 -158.7(7) . . 2_645 2_645 no
O1W Ca1 O2 Ca1 78.8(2) . . 2_645 2_645 no
O1W Ca1 O2 C7 -71.1(7) . . 2_645 2_645 no
O2 Ca1 O2 Ca1 3.8(3) . . 2_645 2_645 no
O2 Ca1 O2 C7 -146.0(7) . . 2_645 2_645 no
O1 Ca1 O3 C8 -29.8(4) . . 2_645 2_645 no
O1W Ca1 O3 C8 85.7(3) . . 2_645 2_645 no
O2 Ca1 O3 C8 -145.3(4) . . 2_645 2_645 no
O1 Ca1 O1 Ca1 -11.9(2) . . 2_655 2_655 no
O1 Ca1 O1 C7 -145.2(7) . . 2_655 2_655 no
O1W Ca1 O1 Ca1 -91.5(2) . . 2_655 2_655 no
O1W Ca1 O1 C7 135.2(8) . . 2_655 2_655 no
O2 Ca1 O1 Ca1 -8.62(15) . . 2_655 2_655 no
O2 Ca1 O1 C7 -142.0(8) . . 2_655 2_655 no
O1 Ca1 O4 C8 -78.4(5) . . 4_555 4_555 no
O1W Ca1 O4 C8 -120.7(6) . . 4_555 4_555 no
O2 Ca1 O4 C8 -131.0(5) . . 4_555 4_555 no
Ca1 O1 C7 C1 -59.4(8) 2_645 . . . no
Ca1 O1 C7 O2 -12.6(3) . . . . no
Ca1 O1 C7 O2 122.8(8) 2_645 . . . no
Ca1 O1 C7 C1 165.21(5) . . . . no
Ca1 O2 C7 O1 13.2(3) . . . . no
Ca1 O2 C7 O1 164.6(6) 2_655 . . . no
Ca1 O2 C7 C1 -164.62(5) . . . . no
Ca1 O2 C7 C1 -13.3(8) 2_655 . . . no
Ca1 O3 C8 C6 -87.0(2) 2_655 . . . no
Ca1 O3 C8 O4 93.7(3) 2_655 . . . no
Ca1 O4 C8 C6 -179.8(3) 4_554 . . . no
Ca1 O4 C8 O3 -0.4(6) 4_554 . . . no
C2 C1 C6 C5 0.63(1) . . . . no
C2 C1 C6 C8 174.21(1) . . . . no
C7 C1 C2 C3 -176.80(1) . . . . no
C6 C1 C2 C3 1.46(1) . . . . no
C6 C1 C7 O1 148.97(19) . . . . no
C6 C1 C7 O2 -33.2(2) . . . . no
C2 C1 C7 O1 -32.78(19) . . . . no
C7 C1 C6 C5 178.89(1) . . . . no
C7 C1 C6 C8 -7.52(1) . . . . no
C2 C1 C7 O2 145.1(2) . . . . no
C1 C2 C3 C4 -2.21(1) . . . . no
C2 C3 C4 C5 0.85(1) . . . . no
C3 C4 C5 C6 1.27(1) . . . . no
C4 C5 C6 C1 -1.99(1) . . . . no
C4 C5 C6 C8 -175.60(1) . . . . no
C5 C6 C8 O3 -81.4(2) . . . . no
C5 C6 C8 O4 98.0(2) . . . . no
C1 C6 C8 O4 -75.5(2) . . . . no
C1 C6 C8 O3 105.1(2) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O1W H1WA O3 0.85(6) 2.11(6) 2.959(8) 172(6) 3_665 yes
O1W H1WB O4 0.86(5) 2.10(5) 2.899(9) 155(6) 3_655 yes

#===END
####################################################################### 
# 
# 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_CaWIpP21c
_database_code_depnum_ccdc_archive 'CCDC 1582674'
_audit_update_record             
;
2017-10-28 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;

_chemical_name_mineral           'Ca-Terephthalate trihydrate'

# 1. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   7.1114(2)
_cell_length_b                   21.6561(9)
_cell_length_c                   6.5925(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.208(5)
_cell_angle_gamma                90
_cell_volume                     1014.53(7)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    5.580
_exptl_crystal_density_meas_temp ?



# 2. EXPERIMENTAL DATA

_chemical_compound_source        'Mechanochemical synthesis'
_exptl_crystal_description       powder
_exptl_crystal_colour            white
_cell_measurement_temperature    293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_measurement_device_type  'D8 Discover Bruker'
_pd_spec_mount_mode              transmission
_pd_spec_mounting                '0.5 mm glass capillary'

loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056


_pd_meas_2theta_range_min        5.4
_pd_meas_2theta_range_max        29.86
_pd_proc_2theta_range_inc        0.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  ?


_exptl_absorpt_correction_type   none
_pd_char_colour                  white
_pd_char_particle_morphology     platelike
_diffrn_ambient_temperature      293(2)

_cell_measurement_reflns_used    ?



# 3. REFINEMENT DATA

_computing_cell_refinement       'TOPAS Academic (Coelho, 2007)'
_computing_data_reduction        'DASH (David et al., 2006)'
_computing_structure_solution    'DASH (David et al., 2006)'
_computing_structure_refinement  'TOPAS Academic (Coelho, 2007)'
_computing_molecular_graphics    'Diamond (Crystal Impact GbR,2014)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_pd_proc_ls_prof_wR_factor       314
_refine_ls_goodness_of_fit_all   3.00
_refine_ls_R_I_factor            1.747



# 4. CHEMICAL DATA

_chemical_name_systematic        'Ca-Terephthalate trihydrate'
_chemical_name_common            'Ca-Terephthalate trihydrate'
_chemical_formula_moiety         'C8 H10 Ca O7'
_chemical_formula_sum            'C8 H10 Ca O7'
_chemical_formula_weight         258.24


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



# 5. ATOMIC COORDINATES

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ca1 Ca 4 0.33522 0.71437 0.50533 1 1
C1 C 4 0.2494 0.58639 0.0061 1 1
C2 C 4 0.2697 0.55379 -0.1717 1 1
H2A H 4 0.2872 0.5751 -0.2921 1 1
C3 C 4 0.2645 0.49009 -0.174 1 1
H3A H 4 0.2789 0.469 -0.2954 1 1
C4 C 4 0.238 0.45727 0.0033 1 1
C5 C 4 0.2166 0.48997 0.1814 1 1
H5A H 4 0.1983 0.4686 0.3017 1 1
C6 C 4 0.2219 0.55384 0.1837 1 1
H6A H 4 0.2071 0.575 0.3049 1 1
C7 C 4 0.2585 0.65521 0.0069 1 1
C8 C 4 0.234 0.38767 0.0005 1 1
O1W O 4 0.5346 0.62649 0.4978 1 1
H1WA H 4 0.6078 0.6243 0.3754 1 1
H1WB H 4 0.6171 0.622 0.6077 1 1
O1 O 4 0.2522 0.68437 0.171 1 1
O2 O 4 0.2744 0.68362 -0.1593 1 1
O2W O 4 0.5926 0.75057 0.7519 1 1
H2WA H 4 0.675 0.7162 0.7847 1 1
H2WB H 4 0.6672 0.7821 0.7112 1 1
O3 O 4 0.2246 0.35995 0.1677 1 1
O3W O 4 0.0188 0.67606 0.5046 1 1
H3WA H 4 -0.037 0.6722 0.3876 1 1
H3WB H 4 -0.0425 0.6674 0.6102 1 1
O4 O 4 0.2405 0.36095 -0.168 1 1


# 6. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.3512(1) . . yes
Ca1 O1W 2.3749(1) . . yes
Ca1 O2W 2.5254(1) . . yes
Ca1 O3W 2.3981(1) . . yes
Ca1 O2 2.3648(1) . 1_556 yes
Ca1 O2W 2.6370(1) . 4_564 yes
Ca1 O1 2.5298(1) . 4_565 yes
Ca1 O2 2.4918(1) . 4_565 yes
O1 C7 1.2549(1) . . yes
O2 C7 1.2655(1) . . yes
O3 C8 1.2592(1) . . yes
O4 C8 1.2550(1) . . yes
O1W H1WA 0.9800 . . no
O1W H1WB 0.9200 . . no
O2W H2WA 0.9700 . . no
O2W H2WB 0.9100 . . no
O3W H3WB 0.8600 . . no
O3W H3WA 0.8600 . . no
C1 C2 1.3807(1) . . no
C1 C6 1.3870(1) . . no
C1 C7 1.4918(1) . . no
C2 C3 1.3801(1) . . no
C3 C4 1.3870(1) . . no
C4 C8 1.5076(1) . . no
C4 C5 1.3846(1) . . no
C5 C6 1.3838(1) . . no
C2 H2A 0.9300 . . no
C3 H3A 0.9300 . . no
C5 H5A 0.9300 . . no
C6 H6A 0.9300 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O1W 83.54(1) . . . yes
O1 Ca1 O2W 147.01(1) . . . yes
O1 Ca1 O3W 72.59(1) . . . yes
O1 Ca1 O2 138.61(1) . . 1_556 yes
O1 Ca1 O2W 68.96(1) . . 4_564 yes
O1 Ca1 O1 126.15(1) . . 4_565 yes
O1 Ca1 O2 78.67(1) . . 4_565 yes
O1W Ca1 O2W 81.01(1) . . . yes
O1W Ca1 O3W 106.48(1) . . . yes
O1W Ca1 O2 85.68(1) . . 1_556 yes
O1W Ca1 O2W 77.76(1) . . 4_564 yes
O1 Ca1 O1W 148.55(1) 4_565 . . yes
O1W Ca1 O2 142.66(1) . . 4_565 yes
O2W Ca1 O3W 139.95(1) . . . yes
O2 Ca1 O2W 68.89(1) 1_556 . . yes
O2W Ca1 O2W 79.33(1) . . 4_564 yes
O1 Ca1 O2W 68.19(1) 4_565 . . yes
O2 Ca1 O2W 96.57(1) 4_565 . . yes
O2 Ca1 O3W 72.49(1) 1_556 . . yes
O2W Ca1 O3W 140.58(1) 4_564 . . yes
O1 Ca1 O3W 93.80(1) 4_565 . . yes
O2 Ca1 O3W 99.13(1) 4_565 . . yes
O2 Ca1 O2W 146.08(1) 1_556 . 4_564 yes
O1 Ca1 O2 77.66(1) 4_565 . 1_556 yes
O2 Ca1 O2 128.46(1) 1_556 . 4_565 yes
O1 Ca1 O2W 101.72(1) 4_565 . 4_564 yes
O2 Ca1 O2W 65.28(1) 4_565 . 4_564 yes
O1 Ca1 O2 51.69(1) 4_565 . 4_565 yes
Ca1 O1 C7 158.61(1) . . . yes
Ca1 O1 Ca1 96.36(1) . . 4_564 yes
Ca1 O1 C7 92.71(1) 4_564 . . yes
Ca1 O2 C7 166.42(1) 1_554 . . yes
Ca1 O2 C7 94.23(1) 4_564 . . yes
Ca1 O2 Ca1 97.04(1) 1_554 . 4_564 yes
Ca1 O2W Ca1 89.64(1) . . 4_565 yes
H1WA O1W H1WB 108.00 . . . no
Ca1 O1W H1WA 113.00 . . . no
Ca1 O1W H1WB 116.00 . . . no
Ca1 O2W H2WA 121.00 4_565 . . no
Ca1 O2W H2WA 109.00 . . . no
Ca1 O2W H2WB 117.00 . . . no
H2WA O2W H2WB 107.00 . . . no
Ca1 O2W H2WB 113.00 4_565 . . no
Ca1 O3W H3WB 126.00 . . . no
Ca1 O3W H3WA 116.00 . . . no
H3WA O3W H3WB 119.00 . . . no
C2 C1 C6 118.66(1) . . . no
C2 C1 C7 120.53(1) . . . no
C6 C1 C7 120.82(1) . . . no
C1 C2 C3 121.12(1) . . . no
C2 C3 C4 120.49(1) . . . no
C3 C4 C5 118.39(1) . . . no
C3 C4 C8 120.34(1) . . . no
C5 C4 C8 121.27(1) . . . no
C4 C5 C6 121.11(1) . . . no
C1 C6 C5 120.23(1) . . . no
O2 C7 C1 119.21(1) . . . yes
O1 C7 O2 120.60(1) . . . yes
O1 C7 C1 120.19(1) . . . yes
O3 C8 C4 117.87(1) . . . yes
O4 C8 C4 118.07(1) . . . yes
O3 C8 O4 124.06(1) . . . yes
C1 C2 H2A 119.00 . . . no
C3 C2 H2A 119.00 . . . no
C2 C3 H3A 120.00 . . . no
C4 C3 H3A 120.00 . . . no
C4 C5 H5A 119.00 . . . no
C6 C5 H5A 119.00 . . . no
C1 C6 H6A 120.00 . . . no
C5 C6 H6A 120.00 . . . no

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1W Ca1 O1 C7 -9.21(1) . . . . no
O1W Ca1 O1 Ca1 -123.75(1) . . . 4_564 no
O2W Ca1 O1 C7 53.20(1) . . . . no
O2W Ca1 O1 Ca1 -61.34(1) . . . 4_564 no
O3W Ca1 O1 C7 -118.76(1) . . . . no
O3W Ca1 O1 Ca1 126.70(1) . . . 4_564 no
O2 Ca1 O1 C7 -85.14(1) 1_556 . . . no
O2 Ca1 O1 Ca1 160.32(1) 1_556 . . 4_564 no
O2W Ca1 O1 C7 70.13(1) 4_564 . . . no
O2W Ca1 O1 Ca1 -44.42(1) 4_564 . . 4_564 no
O1 Ca1 O1 C7 159.47(1) 4_565 . . . no
O1 Ca1 O1 Ca1 44.93(1) 4_565 . . 4_564 no
O2 Ca1 O1 C7 137.80(1) 4_565 . . . no
O2 Ca1 O1 Ca1 23.26(1) 4_565 . . 4_564 no
O1 Ca1 O2W Ca1 164.01(1) . . . 4_565 no
O1W Ca1 O2W Ca1 -132.91(1) . . . 4_565 no
O3W Ca1 O2W Ca1 -27.96(1) . . . 4_565 no
O2 Ca1 O2W Ca1 -44.09(1) 1_556 . . 4_565 no
O2W Ca1 O2W Ca1 147.96(1) 4_564 . . 4_565 no
O1 Ca1 O2W Ca1 40.62(1) 4_565 . . 4_565 no
O2 Ca1 O2W Ca1 84.71(1) 4_565 . . 4_565 no
O1 Ca1 O2 Ca1 -154.93(1) . . 1_556 4_565 no
O1W Ca1 O2 Ca1 129.92(1) . . 1_556 4_565 no
O2W Ca1 O2 Ca1 47.90(1) . . 1_556 4_565 no
O3W Ca1 O2 Ca1 -121.29(1) . . 1_556 4_565 no
O1 Ca1 O2W Ca1 44.17(1) . . 4_564 4_564 no
O1W Ca1 O2W Ca1 131.89(1) . . 4_564 4_564 no
O2W Ca1 O2W Ca1 -145.11(1) . . 4_564 4_564 no
O3W Ca1 O2W Ca1 30.75(1) . . 4_564 4_564 no
O1 Ca1 O1 Ca1 166.99(1) . . 4_565 4_565 no
O1 Ca1 O1 C7 -32.41(1) . . 4_565 4_565 no
O1W Ca1 O1 Ca1 -34.96(1) . . 4_565 4_565 no
O1W Ca1 O1 C7 125.64(1) . . 4_565 4_565 no
O2W Ca1 O1 Ca1 -47.28(1) . . 4_565 4_565 no
O2W Ca1 O1 C7 113.33(1) . . 4_565 4_565 no
O3W Ca1 O1 Ca1 95.83(1) . . 4_565 4_565 no
O3W Ca1 O1 C7 -103.57(1) . . 4_565 4_565 no
O1 Ca1 O2 Ca1 -25.03(1) . . 4_565 4_564 no
O1 Ca1 O2 C7 162.56(1) . . 4_565 4_565 no
O1W Ca1 O2 Ca1 38.12(1) . . 4_565 4_564 no
O1W Ca1 O2 C7 -134.30(1) . . 4_565 4_565 no
O2W Ca1 O2 Ca1 121.90(1) . . 4_565 4_564 no
O2W Ca1 O2 C7 -50.52(1) . . 4_565 4_565 no
O3W Ca1 O2 Ca1 -95.07(1) . . 4_565 4_564 no
O3W Ca1 O2 C7 92.51(1) . . 4_565 4_565 no
Ca1 O1 C7 O2 -124.03(1) . . . . no
Ca1 O1 C7 O2 -8.87(1) 4_564 . . . no
Ca1 O1 C7 C1 55.29(1) . . . . no
Ca1 O1 C7 C1 170.46(1) 4_564 . . . no
Ca1 O2 C7 C1 -170.31(1) 4_564 . . . no
Ca1 O2 C7 O1 9.02(1) 4_564 . . . no
C2 C1 C6 C5 0.50(1) . . . . no
C6 C1 C2 C3 -0.53(1) . . . . no
C7 C1 C2 C3 178.98(1) . . . . no
C2 C1 C7 O1 -175.36(1) . . . . no
C2 C1 C7 O2 3.97(1) . . . . no
C7 C1 C6 C5 -179.01(1) . . . . no
C6 C1 C7 O2 -176.53(1) . . . . no
C6 C1 C7 O1 4.14(1) . . . . no
C1 C2 C3 C4 0.21(1) . . . . no
C2 C3 C4 C8 -179.49(1) . . . . no
C2 C3 C4 C5 0.15(1) . . . . no
C3 C4 C8 O3 174.46(1) . . . . no
C3 C4 C5 C6 -0.18(1) . . . . no
C8 C4 C5 C6 179.46(1) . . . . no
C5 C4 C8 O4 174.92(1) . . . . no
C3 C4 C8 O4 -5.45(1) . . . . no
C5 C4 C8 O3 -5.18(1) . . . . no
C4 C5 C6 C1 -0.14(1) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O1W H1WA O4 0.9800 1.8000 2.7617(1) 166.00 3_665 yes
O1W H1WB O3 0.9200 1.8700 2.7551(1) 162.00 3_666 yes
O2W H2WA O3 0.9700 1.8200 2.7652(1) 165.00 3_666 yes
O2W H2WB O4 0.9100 1.8600 2.7348(1) 161.00 2_655 yes
O3W H3WA O4 0.8600 2.1300 2.9413(1) 157.00 3_565 yes
O3W H3WB O3 0.8600 2.0800 2.9257(1) 170.00 3_566 yes
C2 H2A O1W 0.9300 2.5400 3.3303(2) 143.00 1_554 yes

#===END
####################################################################### 
# 
# 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_CaIodeh
_database_code_depnum_ccdc_archive 'CCDC 1582673'
_audit_update_record             
;
2017-10-28 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
_chemical_name_mineral           Ca-Phthalate

# 1. CRYSTAL DATA

_cell_length_a                   13.9823(7)
_cell_length_b                   6.6512(2)
_cell_length_c                   9.5748(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.361(3)
_cell_angle_gamma                90
_cell_volume                     823.49(6)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

_cell_formula_units_Z            4


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


_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             416
_exptl_absorpt_coefficient_mu    6.366
_exptl_crystal_density_meas_temp ?


# 2. EXPERIMENTAL DATA

_chemical_compound_source        'Mechanochemical synthesis'
_exptl_crystal_description       powder
_exptl_crystal_colour            Off-white
_cell_measurement_temperature    293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_measurement_device_type  'D8 Discover Bruker'
_pd_spec_mount_mode              transmission
_pd_spec_mounting                '0.5 mm glass capillary'

loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056


_pd_meas_2theta_range_min        5.38
_pd_meas_2theta_range_max        65
_pd_proc_2theta_range_inc        0.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  ?


_exptl_absorpt_correction_type   none
_pd_char_colour                  Off-white
_pd_char_particle_morphology     platelike
_diffrn_ambient_temperature      293(2)

_cell_measurement_reflns_used    ?


# 3. REFINEMENT DATA

_computing_cell_refinement       'TOPAS Academic (Coelho, 2007)'
_computing_data_reduction        'DASH (David et al., 2006)'
_computing_structure_solution    'DASH (David et al., 2006)'
_computing_structure_refinement  'TOPAS Academic (Coelho, 2007)'
_computing_molecular_graphics    'Diamond (Crystal Impact GbR,2014)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_pd_proc_ls_prof_wR_factor       2.44
_refine_ls_goodness_of_fit_all   4.72
_refine_ls_R_I_factor            1.344

# 4. CHEMICAL DATA

_chemical_name_systematic        Ca-Phthalate
_chemical_name_common            Ca-Phthalate
_chemical_formula_moiety         ' 	C8 H4 Ca O4   '
_chemical_formula_sum            ' 	C8 H4 Ca O4   '
_chemical_formula_weight         204.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# 5. ATOMIC COORDINATES

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
O1 O 4 0.39339 0.918 0.452 1 3
C7 C 4 0.35482 0.78251 0.5049 1 3
O2 O 4 0.37889 0.75782 0.64631 1 3
C1 C 4 0.27275 0.65105 0.39953 1 3
C2 C 4 0.1742 0.72302 0.33562 1 3
C6 C 4 0.296 0.46167 0.35831 1 3
H1 H 4 0.15845 0.85005 0.36232 1 3
C3 C 4 0.09878 0.60772 0.23306 1 3
C5 C 4 0.22054 0.34838 0.25421 1 3
C8 C 4 0.40242 0.38033 0.42305 1 3
H2 H 4 0.03207 0.65649 0.19192 1 3
C4 C 4 0.12213 0.42131 0.19229 1 3
H4 H 4 0.23588 0.2231 0.2258 1 3
O3 O 4 0.44323 0.37839 0.56281 1 3
O4 O 4 0.44006 0.3074 0.33312 1 3
H3 H 4 0.07128 0.34353 0.12317 1 3
Ca1 Ca 4 0.5206 1.03423 0.69514 1 3

# 6. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.4557(1) . . yes
Ca1 O2 2.6115(1) . . yes
Ca1 O3 2.6406(1) . 1_565 yes
Ca1 O2 2.2063(1) . 2_656 yes
Ca1 O3 2.4103(1) . 2_656 yes
Ca1 O4 2.3774(1) . 3_666 yes
Ca1 O1 2.1957(1) . 3_676 yes
Ca1 O4 2.2924(1) . 4_565 yes
O1 C7 1.2519(1) . . yes
O2 C7 1.2754(1) . . yes
O3 C8 1.2392(1) . . yes
O4 C8 1.2643(1) . . yes
C1 C2 1.3641(1) . . no
C1 C6 1.3949(1) . . no
C1 C7 1.4894(1) . . no
C2 C3 1.3699(1) . . no
C3 C4 1.3759(1) . . no
C4 C5 1.3636(1) . . no
C5 C6 1.3691(1) . . no
C6 C8 1.4796(1) . . no
C2 H1 0.9300 . . no
C3 H2 0.9200 . . no
C4 H3 0.9200 . . no
C5 H4 0.9300 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O2 51.83(1) . . . yes
O1 Ca1 O3 78.54(1) . . 1_565 yes
O1 Ca1 O2 155.03(1) . . 2_656 yes
O1 Ca1 O3 125.98(1) . . 2_656 yes
O1 Ca1 O4 72.95(1) . . 3_666 yes
O1 Ca1 O1 79.24(1) . . 3_676 yes
O1 Ca1 O4 110.71(1) . . 4_565 yes
O2 Ca1 O3 112.33(1) . . 1_565 yes
O2 Ca1 O2 147.04(1) . . 2_656 yes
O2 Ca1 O3 74.74(1) . . 2_656 yes
O2 Ca1 O4 59.96(1) . . 3_666 yes
O1 Ca1 O2 123.40(1) 3_676 . . yes
O2 Ca1 O4 85.47(1) . . 4_565 yes
O2 Ca1 O3 77.48(1) 2_656 . 1_565 yes
O3 Ca1 O3 137.05(1) 1_565 . 2_656 yes
O3 Ca1 O4 147.59(1) 1_565 . 3_666 yes
O1 Ca1 O3 77.94(1) 3_676 . 1_565 yes
O3 Ca1 O4 71.14(1) 1_565 . 4_565 yes
O2 Ca1 O3 77.44(1) 2_656 . 2_656 yes
O2 Ca1 O4 127.46(1) 2_656 . 3_666 yes
O1 Ca1 O2 89.02(1) 3_676 . 2_656 yes
O2 Ca1 O4 67.53(1) 2_656 . 4_565 yes
O3 Ca1 O4 74.06(1) 2_656 . 3_666 yes
O1 Ca1 O3 135.51(1) 3_676 . 2_656 yes
O3 Ca1 O4 67.22(1) 2_656 . 4_565 yes
O1 Ca1 O4 81.86(1) 3_676 . 3_666 yes
O4 Ca1 O4 133.66(1) 3_666 . 4_565 yes
O1 Ca1 O4 144.33(1) 3_676 . 4_565 yes
Ca1 O1 C7 96.38(1) . . . yes
Ca1 O1 Ca1 100.76(1) . . 3_676 yes
Ca1 O1 C7 142.11(1) 3_676 . . yes
Ca1 O2 C7 88.58(1) . . . yes
Ca1 O2 Ca1 96.32(1) . . 2_646 yes
Ca1 O2 C7 131.22(1) 2_646 . . yes
Ca1 O3 C8 117.61(1) 1_545 . . yes
Ca1 O3 C8 151.15(1) 2_646 . . yes
Ca1 O3 Ca1 90.78(1) 1_545 . 2_646 yes
Ca1 O4 C8 128.21(1) 3_666 . . yes
Ca1 O4 C8 129.74(1) 4_564 . . yes
Ca1 O4 Ca1 100.83(1) 3_666 . 4_564 yes
C2 C1 C6 119.63(1) . . . no
C2 C1 C7 118.97(1) . . . no
C6 C1 C7 121.29(1) . . . no
C1 C2 C3 119.73(1) . . . no
C2 C3 C4 120.45(1) . . . no
C3 C4 C5 120.42(1) . . . no
C4 C5 C6 119.44(1) . . . no
C1 C6 C5 120.33(1) . . . no
C1 C6 C8 121.14(1) . . . no
C5 C6 C8 118.52(1) . . . no
O1 C7 O2 122.81(1) . . . yes
O1 C7 C1 119.21(1) . . . yes
O2 C7 C1 117.88(1) . . . yes
O3 C8 O4 126.26(1) . . . yes
O3 C8 C6 115.64(1) . . . yes
O4 C8 C6 117.89(1) . . . yes
C1 C2 H1 120.00 . . . no
C3 C2 H1 120.00 . . . no
C2 C3 H2 119.00 . . . no
C4 C3 H2 120.00 . . . no
C3 C4 H3 120.00 . . . no
C5 C4 H3 119.00 . . . no
C4 C5 H4 120.00 . . . no
C6 C5 H4 121.00 . . . no

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ca1 O1 C7 -3.50(1) . . . . no
O3 Ca1 O1 C7 -134.23(1) 1_565 . . . no
O2 Ca1 O1 C7 -150.64(1) 2_656 . . . no
O3 Ca1 O1 C7 6.64(1) 2_656 . . . no
O4 Ca1 O1 C7 61.36(1) 3_666 . . . no
O1 Ca1 O1 C7 146.05(1) 3_676 . . . no
O4 Ca1 O1 C7 -69.64(1) 4_565 . . . no
O2 Ca1 O1 Ca1 -149.55(1) . . . 3_676 no
O3 Ca1 O1 Ca1 79.72(1) 1_565 . . 3_676 no
O2 Ca1 O1 Ca1 63.31(1) 2_656 . . 3_676 no
O3 Ca1 O1 Ca1 -139.41(1) 2_656 . . 3_676 no
O4 Ca1 O1 Ca1 -84.69(1) 3_666 . . 3_676 no
O1 Ca1 O1 Ca1 0.00(1) 3_676 . . 3_676 no
O4 Ca1 O1 Ca1 144.31(1) 4_565 . . 3_676 no
O3 Ca1 O1 C7 113.34(1) 4_564 3_676 . . no
O1 Ca1 O2 C7 3.41(1) . . . . no
O3 Ca1 O2 C7 56.82(1) 1_565 . . . no
O1 Ca1 O4 C8 10.29(1) 1_545 3_666 . . no
O4 Ca1 O1 Ca1 -74.08(1) 1_565 3_676 . . no
O3 Ca1 O1 Ca1 80.43(1) 3_666 3_676 . . no
O1 Ca1 O1 Ca1 0.00(1) 3_676 3_676 . . no
O2 Ca1 O1 Ca1 -28.51(1) 3_676 3_676 . . no
O2 Ca1 O1 Ca1 157.84(1) 4_564 3_676 . . no
O3 Ca1 O1 Ca1 -131.29(1) 4_564 3_676 . . no
O4 Ca1 O1 C7 170.55(1) 1_565 3_676 . . no
O3 Ca1 O1 C7 -34.94(1) 3_666 3_676 . . no
O1 Ca1 O1 C7 -115.37(1) 3_676 3_676 . . no
O2 Ca1 O1 C7 -143.88(1) 3_676 3_676 . . no
O2 Ca1 O1 C7 42.47(1) 4_564 3_676 . . no
O2 Ca1 O3 Ca1 -168.06(1) . 2_646 . 1_545 no
O1 Ca1 O2 Ca1 134.75(1) . . . 2_646 no
O3 Ca1 O2 Ca1 -171.84(1) 1_565 . . 2_646 no
O2 Ca1 O2 C7 158.52(1) 2_656 . . . no
O3 Ca1 O2 C7 -168.09(1) 2_656 . . . no
O4 Ca1 O2 C7 -87.94(1) 3_666 . . . no
O1 Ca1 O2 C7 -33.20(1) 3_676 . . . no
O4 Ca1 O2 C7 124.30(1) 4_565 . . . no
O1 Ca1 O2 C7 -155.80(1) 4_565 2_646 . . no
O4 Ca1 O2 Ca1 -41.88(1) 3_666 2_646 . . no
O2 Ca1 O2 Ca1 -70.15(1) 2_656 . . 2_646 no
O3 Ca1 O2 Ca1 -36.76(1) 2_656 . . 2_646 no
O4 Ca1 O2 Ca1 43.40(1) 3_666 . . 2_646 no
O1 Ca1 O2 Ca1 98.14(1) 3_676 . . 2_646 no
O4 Ca1 O2 Ca1 -104.37(1) 4_565 . . 2_646 no
O3 Ca1 O2 Ca1 32.67(1) 2_656 2_646 . . no
O1 Ca1 O3 C8 77.53(1) 4_565 2_646 . . no
O1 Ca1 O2 Ca1 110.54(1) 4_565 2_646 . . no
O3 Ca1 O2 C7 -18.52(1) . 2_646 . . no
O3 Ca1 O2 Ca1 -112.18(1) . 2_646 . . no
O1 Ca1 O2 Ca1 49.15(1) 2_646 2_646 . . no
O2 Ca1 O2 Ca1 -79.23(1) 2_646 2_646 . . no
O4 Ca1 O2 C7 51.79(1) 3_666 2_646 . . no
O2 Ca1 O3 C8 149.79(1) 2_646 1_545 . . no
O3 Ca1 O3 C8 -154.64(1) 2_646 1_545 . . no
O1 Ca1 O3 C8 58.10(1) 3_666 1_545 . . no
O1 Ca1 O2 C7 142.82(1) 2_646 2_646 . . no
O2 Ca1 O2 C7 14.43(1) 2_646 2_646 . . no
O3 Ca1 O2 C7 126.33(1) 2_656 2_646 . . no
O2 Ca1 O3 C8 -63.29(1) 1_545 1_545 . . no
O4 Ca1 O3 C8 -68.55(1) 3_666 2_646 . . no
O1 Ca1 O4 C8 -70.89(1) 3_666 3_666 . . no
O2 Ca1 O4 C8 -126.19(1) 3_666 3_666 . . no
O2 Ca1 O3 C8 2.11(1) . 2_646 . . no
O1 Ca1 O3 C8 -168.28(1) 2_646 2_646 . . no
O1 Ca1 O3 C8 -23.19(1) 1_545 1_545 . . no
O3 Ca1 O3 C8 -53.48(1) 2_656 2_646 . . no
O2 Ca1 O4 C8 120.03(1) 3_666 4_564 . . no
O3 Ca1 O4 C8 34.70(1) 3_666 4_564 . . no
O2 Ca1 O3 C8 -160.03(1) 2_646 2_646 . . no
O2 Ca1 O4 C8 -40.63(1) 4_564 4_564 . . no
O1 Ca1 O4 C8 -86.80(1) 4_564 4_564 . . no
Ca1 O1 C7 O2 6.71(1) . . . . no
Ca1 O1 C7 C1 -60.27(1) 3_676 . . . no
Ca1 O1 C7 O2 123.43(1) 3_676 . . . no
Ca1 O1 C7 C1 -176.99(1) . . . . no
Ca1 O2 C7 C1 80.23(1) 2_646 . . . no
Ca1 O2 C7 O1 -103.43(1) 2_646 . . . no
Ca1 O2 C7 C1 177.39(1) . . . . no
Ca1 O2 C7 O1 -6.27(1) . . . . no
Ca1 O3 C8 O4 143.39(1) 2_646 . . . no
Ca1 O3 C8 C6 -41.91(1) 2_646 . . . no
Ca1 O3 C8 C6 126.98(1) 1_545 . . . no
Ca1 O3 C8 O4 -47.72(1) 1_545 . . . no
Ca1 O4 C8 O3 63.34(1) 3_666 . . . no
Ca1 O4 C8 C6 -111.26(1) 3_666 . . . no
Ca1 O4 C8 O3 -101.51(1) 4_564 . . . no
Ca1 O4 C8 C6 83.90(1) 4_564 . . . no
C6 C1 C2 C3 0.81(1) . . . . no
C7 C1 C2 C3 176.96(1) . . . . no
C2 C1 C6 C5 0.07(1) . . . . no
C2 C1 C6 C8 178.82(1) . . . . no
C7 C1 C6 C5 -175.98(1) . . . . no
C7 C1 C6 C8 2.76(1) . . . . no
C2 C1 C7 O1 -78.42(1) . . . . no
C2 C1 C7 O2 98.06(1) . . . . no
C6 C1 C7 O1 97.66(1) . . . . no
C6 C1 C7 O2 -85.86(1) . . . . no
C1 C2 C3 C4 -1.06(1) . . . . no
C2 C3 C4 C5 0.43(1) . . . . no
C3 C4 C5 C6 0.46(1) . . . . no
C4 C5 C6 C1 -0.70(1) . . . . no
C4 C5 C6 C8 -179.48(1) . . . . no
C1 C6 C8 O3 53.51(1) . . . . no
C1 C6 C8 O4 -131.32(1) . . . . no
C5 C6 C8 O3 -127.72(1) . . . . no
C5 C6 C8 O4 47.45(1) . . . . no

#===END
####################################################################### 
# 
# 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_CaImRefined
_database_code_depnum_ccdc_archive 'CCDC 1582675'
_audit_update_record             
;
2017-10-28 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;

_chemical_name_mineral           Ca-Isophthalate


# 1. CRYSTAL DATA

_cell_length_a                   15.5899(7)
_cell_length_b                   21.4477(12)
_cell_length_c                   17.1872(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.848(3)
_cell_angle_gamma                90
_cell_volume                     5334.1(5)
_cell_formula_units_Z            4

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


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


_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    5.287
_exptl_crystal_density_meas_temp ?


# 2. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            Ca-Isophthalate
_chemical_melting_point          Ca-Isophthalate


_chemical_formula_moiety         'C40 H20 Ca5 O29, 8(O)'

_chemical_formula_sum            'C40 H20 Ca5 O37'

_chemical_formula_weight         1292.96

_chemical_formula_structural     ?
_chemical_formula_iupac          ?


# 3. EXPERIMENTAL DATA

_chemical_compound_source        'Mechanochemical synthesis'
_exptl_crystal_description       powder
_exptl_crystal_colour            white
_cell_measurement_temperature    293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_measurement_device_type  'D8 Discover Bruker'
_pd_spec_mount_mode              transmission
_pd_spec_mounting                '0.5 mm glass capillary'

loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056


_pd_meas_2theta_range_min        5.5
_pd_meas_2theta_range_max        65
_pd_proc_2theta_range_inc        0.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  ?


_exptl_absorpt_correction_type   none
_pd_char_colour                  white
_pd_char_particle_morphology     platelike
_diffrn_ambient_temperature      293(2)

_cell_measurement_reflns_used    ?


# 4. REFINEMENT DATA  

_computing_cell_refinement       'TOPAS Academic (Coelho, 2007)'
_computing_data_reduction        'DASH (David et al., 2006)'
_computing_structure_solution    'DASH (David et al., 2006)'
_computing_structure_refinement  'TOPAS Academic (Coelho, 2007)'
_computing_molecular_graphics    'Diamond (Crystal Impact GbR,2014)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_pd_proc_ls_prof_wR_factor       2.13
_refine_ls_goodness_of_fit_all   1.25
_refine_ls_R_I_factor            0.566


# 5. ATOMIC COORDINATES

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ca1 Ca 8 0.078289 0.456676 0.181354 1 3
Ca2 Ca 8 0.263764 0.351116 0.148631 1 3
Ca3 Ca 4 0.5 0.295238 0.25 1 3
O1 O 8 -0.08814 0.43087 0.18194 1 3
O2 O 8 -0.06568 0.42011 0.06336 1 3
O3 O 8 0.00003 0.55373 0.14992 1 3
O4 O 8 0.1264 0.48767 0.06803 1 3
O5 O 8 0.20707 0.52905 0.26774 1 3
O6 O 8 0.2534 0.44354 0.22407 1 3
O7 O 8 0.11067 0.34946 0.17127 1 3
O8 O 8 0.57951 0.38109 0.33778 1 3
O9 O 8 0.68683 0.44333 0.42085 1 3
O10 O 8 0.16939 0.34092 0.00346 1 3
O11 O 8 0.34913 0.26146 0.12401 1 3
O12 O 8 -0.35668 0.31832 0.21709 1 3
O13 O 8 -0.46114 0.27474 0.10743 1 3
O14 O 4 0.5 0.18592 0.25 1 3
O15 O 8 0.17495 0.25998 0.16227 1 3
C1 C 8 -0.11395 0.41072 0.10714 1 3
C2 C 8 -0.20065 0.37355 0.07134 1 3
C3 C 8 -0.23347 0.35482 -0.01245 1 3
H3B H 8 -0.2019 0.3665 -0.0467 1 3
C4 C 8 -0.31295 0.31888 -0.04511 1 3
H4B H 8 -0.3338 0.3062 -0.1009 1 3
C5 C 8 -0.36084 0.30191 0.0042 1 3
H5A H 8 -0.4143 0.2781 -0.0186 1 3
C6 C 8 -0.33049 0.31982 0.08798 1 3
C7 C 8 -0.25021 0.35565 0.12063 1 3
H7A H 8 -0.2293 0.3679 0.1766 1 3
C8 C 8 0.27098 0.49208 0.26888 1 3
C9 C 8 0.36842 0.50549 0.32607 1 3
C10 C 8 0.43857 0.46457 0.32871 1 3
H10B H 8 0.4241 0.4289 0.2955 1 3
C11 C 8 0.52998 0.47593 0.37997 1 3
C12 C 8 0.55108 0.52993 0.42945 1 3
H12A H 8 0.6122 0.5388 0.4629 1 3
C13 C 8 0.48178 0.56993 0.42878 1 3
H13A H 8 0.4962 0.605 0.4631 1 3
C14 C 8 0.38985 0.55833 0.37699 1 3
H14B H 8 0.3433 0.5857 0.3766 1 3
C15 C 8 0.1166 0.29083 0.18031 1 3
C16 C 8 0.0551 0.2572 0.21618 1 3
C17 C 8 0.0547 0.19227 0.21687 1 3
H17A H 8 0.0919 0.1704 0.1946 1 3
C18 C 4 0 0.16019 0.25 1 3
H18A H 4 0 0.1168 0.25 1 3
C19 C 4 0 0.29 0.25 1 3
C20 C 8 0.60377 0.43043 0.37957 1 3
C21 C 8 -0.38553 0.3035 0.14125 1 3
H19A H 4 0.00000 0.340782 0.25000 1 3
O1W O 8 -0.01735 0.3486 -0.04911 1 3
O2W O 8 -0.19173 0.55415 0.08247 1 3
O3W O 8 0.36981 0.31056 -0.01585 1 3
O4W O 8 0.68773 0.16287 0.25154 1 3


# 6. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.6567(1) . . yes
Ca1 O2 2.5254(1) . . yes
Ca1 O3 2.3713(1) . . yes
Ca1 O4 2.4260(1) . . yes
Ca1 O5 2.5350(1) . . yes
Ca1 O6 2.5650(1) . . yes
Ca1 O7 2.3744(1) . . yes
Ca1 O1 2.3626(1) . 2_555 yes
Ca2 O6 2.4068(1) . . yes
Ca2 O7 2.5574(1) . . yes
Ca2 O10 2.3887(1) . . yes
Ca2 O11 2.4631(1) . . yes
Ca2 O15 2.4565(1) . . yes
Ca2 O12 2.3305(1) . 2_555 yes
Ca2 O8 2.4522(1) . 2_655 yes
Ca2 O9 2.5721(1) . 2_655 yes
Ca3 O8 2.4107(1) . . yes
Ca3 O11 2.6373(1) . . yes
Ca3 O14 2.3446(1) . . yes
Ca3 O12 2.5491(1) . 1_655 yes
Ca3 O13 2.7694(2) . 1_655 yes
Ca3 O12 2.5491(1) . 2_555 yes
Ca3 O13 2.7694(2) . 2_555 yes
Ca3 O8 2.4107(1) . 2_655 yes
Ca3 O11 2.6373(1) . 2_655 yes
O1 C1 1.2714(1) . . yes
O2 C1 1.2627(1) . . yes
O5 C8 1.2678(1) . . yes
O6 C8 1.2629(1) . . yes
O7 C15 1.2662(1) . . yes
O8 C20 1.2556(1) . . yes
O9 C20 1.2542(1) . . yes
O12 C21 1.2514(1) . . yes
O13 C21 1.2641(1) . . yes
O15 C15 1.2535(1) . . yes
C1 C2 1.4907(1) . . no
C2 C3 1.3960(1) . . no
C2 C7 1.3961(1) . . no
C3 C4 1.3881(1) . . no
C4 C5 1.3708(1) . . no
C5 C6 1.3920(1) . . no
C6 C7 1.3961(1) . . no
C6 C21 1.5106(1) . . no
C8 C9 1.4984(1) . . no
C9 C10 1.3898(1) . . no
C9 C14 1.3944(1) . . no
C10 C11 1.3899(1) . . no
C11 C12 1.4016(1) . . no
C11 C20 1.5105(1) . . no
C12 C13 1.3763(1) . . no
C13 C14 1.3995(1) . . no
C15 C16 1.5032(1) . . no
C16 C17 1.3927(1) . . no
C16 C19 1.3937(1) . . no
C17 C18 1.3734(1) . . no
C3 H3B 0.9300 . . no
C4 H4B 0.9300 . . no
C5 H5A 0.9300 . . no
C7 H7A 0.9300 . . no
C10 H10B 0.9300 . . no
C12 H12A 0.9300 . . no
C13 H13A 0.9300 . . no
C14 H14B 0.9300 . . no
C17 H17A 0.9300 . . no
C18 H18A 0.9300 . . no
C19 H19A 1.0900 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O2 50.28(1) . . . yes
O1 Ca1 O3 76.31(1) . . . yes
O1 Ca1 O4 130.87(1) . . . yes
O1 Ca1 O5 133.40(1) . . . yes
O1 Ca1 O6 155.92(1) . . . yes
O1 Ca1 O7 91.89(1) . . . yes
O1 Ca1 O1 69.49(1) . . 2_555 yes
O2 Ca1 O3 82.04(1) . . . yes
O2 Ca1 O4 83.59(1) . . . yes
O2 Ca1 O5 159.07(1) . . . yes
O2 Ca1 O6 136.80(1) . . . yes
O2 Ca1 O7 77.89(1) . . . yes
O1 Ca1 O2 115.80(1) 2_555 . . yes
O3 Ca1 O4 82.13(1) . . . yes
O3 Ca1 O5 79.87(1) . . . yes
O3 Ca1 O6 124.35(1) . . . yes
O3 Ca1 O7 159.86(1) . . . yes
O1 Ca1 O3 105.65(1) 2_555 . . yes
O4 Ca1 O5 83.59(1) . . . yes
O4 Ca1 O6 69.25(1) . . . yes
O4 Ca1 O7 93.96(1) . . . yes
O1 Ca1 O4 159.64(1) 2_555 . . yes
O5 Ca1 O6 51.17(1) . . . yes
O5 Ca1 O7 119.49(1) . . . yes
O1 Ca1 O5 79.44(1) 2_555 . . yes
O6 Ca1 O7 71.46(1) . . . yes
O1 Ca1 O6 91.22(1) 2_555 . . yes
O1 Ca1 O7 84.77(1) 2_555 . . yes
O6 Ca2 O7 71.09(1) . . . yes
O6 Ca2 O10 119.96(1) . . . yes
O6 Ca2 O11 152.18(1) . . . yes
O6 Ca2 O15 116.79(1) . . . yes
O6 Ca2 O12 81.76(1) . . 2_555 yes
O6 Ca2 O8 89.83(1) . . 2_655 yes
O6 Ca2 O9 73.06(1) . . 2_655 yes
O7 Ca2 O10 84.88(1) . . . yes
O7 Ca2 O11 127.58(1) . . . yes
O7 Ca2 O15 51.93(1) . . . yes
O7 Ca2 O12 96.69(1) . . 2_555 yes
O7 Ca2 O8 160.46(1) . . 2_655 yes
O7 Ca2 O9 122.62(1) . . 2_655 yes
O10 Ca2 O11 84.91(1) . . . yes
O10 Ca2 O15 82.93(1) . . . yes
O10 Ca2 O12 157.08(1) . . 2_555 yes
O8 Ca2 O10 109.15(1) 2_655 . . yes
O9 Ca2 O10 76.11(1) 2_655 . . yes
O11 Ca2 O15 75.82(1) . . . yes
O11 Ca2 O12 76.00(1) . . 2_555 yes
O8 Ca2 O11 68.78(1) 2_655 . . yes
O9 Ca2 O11 104.26(1) 2_655 . . yes
O12 Ca2 O15 80.21(1) 2_555 . . yes
O8 Ca2 O15 140.95(1) 2_655 . . yes
O9 Ca2 O15 158.90(1) 2_655 . . yes
O8 Ca2 O12 75.80(1) 2_655 . 2_555 yes
O9 Ca2 O12 120.58(1) 2_655 . 2_555 yes
O8 Ca2 O9 51.88(1) 2_655 . 2_655 yes
O8 Ca3 O11 144.83(1) . . . yes
O8 Ca3 O14 139.80(1) . . . yes
O8 Ca3 O12 72.63(1) . . 1_655 yes
O8 Ca3 O13 116.37(1) . . 1_655 yes
O8 Ca3 O12 90.10(1) . . 2_555 yes
O8 Ca3 O13 78.37(1) . . 2_555 yes
O8 Ca3 O8 80.39(1) . . 2_655 yes
O8 Ca3 O11 66.56(1) . . 2_655 yes
O11 Ca3 O14 74.06(1) . . . yes
O11 Ca3 O12 117.30(1) . . 1_655 yes
O11 Ca3 O13 69.62(1) . . 1_655 yes
O11 Ca3 O12 69.39(1) . . 2_555 yes
O11 Ca3 O13 105.13(1) . . 2_555 yes
O8 Ca3 O11 66.56(1) 2_655 . . yes
O11 Ca3 O11 148.11(1) . . 2_655 yes
O12 Ca3 O14 101.20(1) 1_655 . . yes
O13 Ca3 O14 80.87(1) 1_655 . . yes
O12 Ca3 O14 101.20(1) 2_555 . . yes
O13 Ca3 O14 80.87(1) 2_555 . . yes
O8 Ca3 O14 139.80(1) 2_655 . . yes
O11 Ca3 O14 74.06(1) 2_655 . . yes
O12 Ca3 O13 48.40(1) 1_655 . 1_655 yes
O12 Ca3 O12 157.60(1) 1_655 . 2_555 yes
O12 Ca3 O13 136.52(1) 1_655 . 2_555 yes
O8 Ca3 O12 90.10(1) 2_655 . 1_655 yes
O11 Ca3 O12 69.39(1) 2_655 . 1_655 yes
O12 Ca3 O13 136.52(1) 2_555 . 1_655 yes
O13 Ca3 O13 161.73(1) 1_655 . 2_555 yes
O8 Ca3 O13 78.37(1) 2_655 . 1_655 yes
O11 Ca3 O13 105.13(1) 2_655 . 1_655 yes
O12 Ca3 O13 48.40(1) 2_555 . 2_555 yes
O8 Ca3 O12 72.63(1) 2_655 . 2_555 yes
O11 Ca3 O12 117.30(1) 2_655 . 2_555 yes
O8 Ca3 O13 116.37(1) 2_655 . 2_555 yes
O11 Ca3 O13 69.62(1) 2_655 . 2_555 yes
O8 Ca3 O11 144.83(1) 2_655 . 2_655 yes
Ca1 O1 C1 90.52(1) . . . yes
Ca1 O1 Ca1 104.65(1) . . 2_555 yes
Ca1 O1 C1 164.63(1) 2_555 . . yes
Ca1 O2 C1 96.87(1) . . . yes
Ca1 O5 C8 94.17(1) . . . yes
Ca1 O6 Ca2 102.35(1) . . . yes
Ca1 O6 C8 92.88(1) . . . yes
Ca2 O6 C8 164.71(1) . . . yes
Ca1 O7 Ca2 103.50(1) . . . yes
Ca1 O7 C15 163.87(1) . . . yes
Ca2 O7 C15 90.16(1) . . . yes
Ca3 O8 C20 167.69(1) . . . yes
Ca2 O8 Ca3 96.97(1) 2_655 . . yes
Ca2 O8 C20 95.11(1) 2_655 . . yes
Ca2 O9 C20 89.56(1) 2_655 . . yes
Ca2 O11 Ca3 91.05(1) . . . yes
Ca3 O12 C21 100.19(1) 1_455 . . yes
Ca2 O12 C21 163.37(1) 2_555 . . yes
Ca2 O12 Ca3 96.43(1) 2_555 . 1_455 yes
Ca3 O13 C21 89.39(1) 1_455 . . yes
Ca2 O15 C15 95.18(1) . . . yes
O1 C1 O2 120.92(1) . . . yes
O1 C1 C2 119.76(1) . . . yes
O2 C1 C2 119.29(1) . . . yes
C1 C2 C3 120.51(1) . . . no
C1 C2 C7 121.21(1) . . . no
C3 C2 C7 118.28(1) . . . no
C2 C3 C4 120.42(1) . . . no
C3 C4 C5 120.47(1) . . . no
C4 C5 C6 120.84(1) . . . no
C5 C6 C7 118.45(1) . . . no
C5 C6 C21 120.79(1) . . . no
C7 C6 C21 120.69(1) . . . no
C2 C7 C6 121.55(1) . . . no
O5 C8 O6 121.01(1) . . . yes
O5 C8 C9 119.29(1) . . . yes
O6 C8 C9 119.69(1) . . . yes
C8 C9 C10 119.58(1) . . . no
C8 C9 C14 121.02(1) . . . no
C10 C9 C14 119.40(1) . . . no
C9 C10 C11 121.25(1) . . . no
C10 C11 C12 118.89(1) . . . no
C10 C11 C20 119.13(1) . . . no
C12 C11 C20 121.97(1) . . . no
C11 C12 C13 120.25(1) . . . no
C12 C13 C14 120.62(1) . . . no
C9 C14 C13 119.55(1) . . . no
O7 C15 O15 121.36(1) . . . yes
O7 C15 C16 119.89(1) . . . yes
O15 C15 C16 118.72(1) . . . yes
C15 C16 C17 119.27(1) . . . no
C15 C16 C19 121.00(1) . . . no
C17 C16 C19 119.72(1) . . . no
C16 C17 C18 120.66(1) . . . no
C17 C18 C17 119.87(1) . . 2_555 no
C16 C19 C16 119.37(1) . . 2_555 no
O8 C20 O9 122.50(1) . . . yes
O8 C20 C11 118.64(1) . . . yes
O9 C20 C11 118.86(1) . . . yes
O12 C21 O13 121.00(1) . . . yes
O12 C21 C6 120.49(1) . . . yes
O13 C21 C6 118.50(1) . . . yes
C2 C3 H3B 120.00 . . . no
C4 C3 H3B 120.00 . . . no
C3 C4 H4B 120.00 . . . no
C5 C4 H4B 120.00 . . . no
C4 C5 H5A 120.00 . . . no
C6 C5 H5A 120.00 . . . no
C2 C7 H7A 119.00 . . . no
C6 C7 H7A 119.00 . . . no
C9 C10 H10B 119.00 . . . no
C11 C10 H10B 119.00 . . . no
C11 C12 H12A 120.00 . . . no
C13 C12 H12A 120.00 . . . no
C12 C13 H13A 120.00 . . . no
C14 C13 H13A 120.00 . . . no
C9 C14 H14B 120.00 . . . no
C13 C14 H14B 120.00 . . . no
C16 C17 H17A 120.00 . . . no
C18 C17 H17A 120.00 . . . no
C17 C18 H18A 120.00 . . . no
C17 C18 H18A 120.00 2_555 . . no
C16 C19 H19A 120.00 . . . no
C16 C19 H19A 120.00 2_555 . . no

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ca1 O1 C1 6.58(1) . . . . no
O2 Ca1 O1 Ca1 -175.99(1) . . . 2_555 no
O3 Ca1 O1 C1 97.56(1) . . . . no
O3 Ca1 O1 Ca1 -85.01(1) . . . 2_555 no
O4 Ca1 O1 C1 30.95(1) . . . . no
O4 Ca1 O1 Ca1 -151.62(1) . . . 2_555 no
O5 Ca1 O1 C1 158.90(1) . . . . no
O5 Ca1 O1 Ca1 -23.67(1) . . . 2_555 no
O6 Ca1 O1 C1 -111.04(1) . . . . no
O6 Ca1 O1 Ca1 66.39(1) . . . 2_555 no
O7 Ca1 O1 C1 -65.94(1) . . . . no
O7 Ca1 O1 Ca1 111.49(1) . . . 2_555 no
O1 Ca1 O1 C1 -149.64(1) 2_555 . . . no
O1 Ca1 O1 Ca1 27.79(1) 2_555 . . 2_555 no
O1 Ca1 O2 C1 -6.67(1) . . . . no
O3 Ca1 O2 C1 -85.46(1) . . . . no
O4 Ca1 O2 C1 -168.37(1) . . . . no
O5 Ca1 O2 C1 -115.84(1) . . . . no
O6 Ca1 O2 C1 141.45(1) . . . . no
O7 Ca1 O2 C1 96.16(1) . . . . no
O1 Ca1 O2 C1 18.13(1) 2_555 . . . no
O1 Ca1 O5 C8 143.53(1) . . . . no
O2 Ca1 O5 C8 -125.87(1) . . . . no
O3 Ca1 O5 C8 -156.46(1) . . . . no
O4 Ca1 O5 C8 -73.34(1) . . . . no
O6 Ca1 O5 C8 -4.88(1) . . . . no
O7 Ca1 O5 C8 17.60(1) . . . . no
O1 Ca1 O5 C8 95.36(1) 2_555 . . . no
O1 Ca1 O6 Ca2 74.97(1) . . . . no
O1 Ca1 O6 C8 -106.26(1) . . . . no
O2 Ca1 O6 Ca2 -20.46(1) . . . . no
O2 Ca1 O6 C8 158.32(1) . . . . no
O3 Ca1 O6 Ca2 -139.31(1) . . . . no
O3 Ca1 O6 C8 39.47(1) . . . . no
O4 Ca1 O6 Ca2 -75.17(1) . . . . no
O4 Ca1 O6 C8 103.61(1) . . . . no
O5 Ca1 O6 Ca2 -173.89(1) . . . . no
O5 Ca1 O6 C8 4.89(1) . . . . no
O7 Ca1 O6 Ca2 26.66(1) . . . . no
O7 Ca1 O6 C8 -154.56(1) . . . . no
O1 Ca1 O6 Ca2 110.73(1) 2_555 . . . no
O1 Ca1 O6 C8 -70.49(1) 2_555 . . . no
O1 Ca1 O7 Ca2 172.65(1) . . . . no
O2 Ca1 O7 Ca2 124.03(1) . . . . no
O3 Ca1 O7 Ca2 119.36(1) . . . . no
O4 Ca1 O7 Ca2 41.46(1) . . . . no
O5 Ca1 O7 Ca2 -43.41(1) . . . . no
O6 Ca1 O7 Ca2 -25.10(1) . . . . no
O1 Ca1 O7 Ca2 -118.16(1) 2_555 . . . no
O1 Ca1 O1 Ca1 -24.50(1) . . 2_555 2_555 no
O2 Ca1 O1 Ca1 -44.65(1) . . 2_555 2_555 no
O3 Ca1 O1 Ca1 43.96(1) . . 2_555 2_555 no
O4 Ca1 O1 Ca1 154.22(1) . . 2_555 2_555 no
O5 Ca1 O1 Ca1 120.19(1) . . 2_555 2_555 no
O6 Ca1 O1 Ca1 170.26(1) . . 2_555 2_555 no
O7 Ca1 O1 Ca1 -118.49(1) . . 2_555 2_555 no
O7 Ca2 O6 Ca1 -24.68(1) . . . . no
O10 Ca2 O6 Ca1 47.48(1) . . . . no
O11 Ca2 O6 Ca1 -161.73(1) . . . . no
O15 Ca2 O6 Ca1 -50.10(1) . . . . no
O12 Ca2 O6 Ca1 -124.70(1) 2_555 . . . no
O8 Ca2 O6 Ca1 159.63(1) 2_655 . . . no
O9 Ca2 O6 Ca1 109.75(1) 2_655 . . . no
O6 Ca2 O7 Ca1 26.94(1) . . . . no
O6 Ca2 O7 C15 -144.40(1) . . . . no
O10 Ca2 O7 Ca1 -97.16(1) . . . . no
O10 Ca2 O7 C15 91.49(1) . . . . no
O11 Ca2 O7 Ca1 -176.71(1) . . . . no
O11 Ca2 O7 C15 11.95(1) . . . . no
O15 Ca2 O7 Ca1 177.82(1) . . . . no
O15 Ca2 O7 C15 6.47(1) . . . . no
O12 Ca2 O7 Ca1 105.83(1) 2_555 . . . no
O12 Ca2 O7 C15 -65.51(1) 2_555 . . . no
O9 Ca2 O7 Ca1 -27.25(1) 2_655 . . . no
O9 Ca2 O7 C15 161.40(1) 2_655 . . . no
O6 Ca2 O11 Ca3 -0.38(1) . . . . no
O7 Ca2 O11 Ca3 -125.97(1) . . . . no
O10 Ca2 O11 Ca3 154.50(1) . . . . no
O15 Ca2 O11 Ca3 -121.53(1) . . . . no
O12 Ca2 O11 Ca3 -38.28(1) 2_555 . . . no
O8 Ca2 O11 Ca3 41.68(1) 2_655 . . . no
O9 Ca2 O11 Ca3 80.25(1) 2_655 . . . no
O6 Ca2 O15 C15 24.49(1) . . . . no
O7 Ca2 O15 C15 -6.57(1) . . . . no
O10 Ca2 O15 C15 -95.59(1) . . . . no
O11 Ca2 O15 C15 177.91(1) . . . . no
O12 Ca2 O15 C15 100.01(1) 2_555 . . . no
O8 Ca2 O15 C15 152.59(1) 2_655 . . . no
O9 Ca2 O15 C15 -89.20(1) 2_655 . . . no
O6 Ca2 O12 Ca3 -123.00(1) . . 2_555 . no
O7 Ca2 O12 Ca3 167.28(1) . . 2_555 . no
O10 Ca2 O12 Ca3 74.62(1) . . 2_555 . no
O11 Ca2 O12 Ca3 40.16(1) . . 2_555 . no
O15 Ca2 O12 Ca3 117.85(1) . . 2_555 . no
O6 Ca2 O8 Ca3 114.67(1) . . 2_655 . no
O6 Ca2 O8 C20 -63.01(1) . . 2_655 2_655 no
O10 Ca2 O8 Ca3 -123.49(1) . . 2_655 . no
O10 Ca2 O8 C20 58.84(1) . . 2_655 2_655 no
O11 Ca2 O8 Ca3 -47.12(1) . . 2_655 . no
O11 Ca2 O8 C20 135.21(1) . . 2_655 2_655 no
O15 Ca2 O8 Ca3 -20.71(1) . . 2_655 . no
O15 Ca2 O8 C20 161.61(1) . . 2_655 2_655 no
O6 Ca2 O9 C20 98.23(1) . . 2_655 2_655 no
O7 Ca2 O9 C20 151.56(1) . . 2_655 2_655 no
O10 Ca2 O9 C20 -133.96(1) . . 2_655 2_655 no
O11 Ca2 O9 C20 -53.00(1) . . 2_655 2_655 no
O15 Ca2 O9 C20 -140.49(1) . . 2_655 2_655 no
O11 Ca3 O8 Ca2 -143.48(1) . . . 2_655 no
O14 Ca3 O8 Ca2 56.36(1) . . . 2_655 no
O8 Ca3 O11 Ca2 -22.02(1) . . . . no
O14 Ca3 O11 Ca2 144.81(1) . . . . no
O12 Ca3 O11 Ca2 -120.61(1) 1_655 . . . no
O13 Ca3 O11 Ca2 -129.20(1) 1_655 . . . no
O12 Ca3 O11 Ca2 35.96(1) 2_555 . . . no
O13 Ca3 O11 Ca2 69.19(1) 2_555 . . . no
O8 Ca3 O11 Ca2 -43.41(1) 2_655 . . . no
O11 Ca3 O11 Ca2 144.81(1) 2_655 . . . no
O8 Ca3 O12 Ca2 112.13(1) . . 2_555 . no
O11 Ca3 O12 Ca2 -38.64(1) . . 2_555 . no
O14 Ca3 O12 Ca2 -106.70(1) . . 2_555 . no
O8 Ca3 O8 Ca2 -123.64(1) . . 2_655 . no
O11 Ca3 O8 Ca2 44.05(1) . . 2_655 . no
O14 Ca3 O8 Ca2 56.36(1) . . 2_655 . no
Ca1 O1 C1 O2 -11.86(1) . . . . no
Ca1 O1 C1 C2 165.97(1) . . . . no
Ca1 O2 C1 O1 12.58(1) . . . . no
Ca1 O2 C1 C2 -165.26(1) . . . . no
Ca1 O5 C8 O6 9.04(1) . . . . no
Ca1 O5 C8 C9 -169.32(1) . . . . no
Ca1 O6 C8 O5 -8.92(1) . . . . no
Ca1 O6 C8 C9 169.44(1) . . . . no
Ca2 O7 C15 O15 -11.75(1) . . . . no
Ca2 O7 C15 C16 166.06(1) . . . . no
Ca2 O8 C20 O9 -10.35(1) 2_655 . . . no
Ca2 O8 C20 C11 169.59(1) 2_655 . . . no
Ca2 O9 C20 O8 9.82(1) 2_655 . . . no
Ca2 O9 C20 C11 -170.12(1) 2_655 . . . no
Ca3 O12 C21 O13 -10.97(1) 1_455 . . . no
Ca3 O12 C21 C6 168.91(1) 1_455 . . . no
Ca3 O13 C21 O12 9.93(1) 1_455 . . . no
Ca3 O13 C21 C6 -169.96(1) 1_455 . . . no
Ca2 O15 C15 O7 12.29(1) . . . . no
Ca2 O15 C15 C16 -165.55(1) . . . . no
O1 C1 C2 C3 175.45(1) . . . . no
O1 C1 C2 C7 -5.66(1) . . . . no
O2 C1 C2 C3 -6.69(1) . . . . no
O2 C1 C2 C7 172.20(1) . . . . no
C1 C2 C3 C4 178.37(1) . . . . no
C7 C2 C3 C4 -0.55(1) . . . . no
C1 C2 C7 C6 -178.75(1) . . . . no
C3 C2 C7 C6 0.17(1) . . . . no
C2 C3 C4 C5 0.75(1) . . . . no
C3 C4 C5 C6 -0.56(1) . . . . no
C4 C5 C6 C7 0.18(1) . . . . no
C4 C5 C6 C21 177.31(1) . . . . no
C5 C6 C7 C2 0.02(1) . . . . no
C21 C6 C7 C2 -177.12(1) . . . . no
C5 C6 C21 O12 178.14(1) . . . . no
C5 C6 C21 O13 -1.98(1) . . . . no
C7 C6 C21 O12 -4.79(1) . . . . no
C7 C6 C21 O13 175.09(1) . . . . no
O5 C8 C9 C10 178.87(1) . . . . no
O5 C8 C9 C14 -0.90(1) . . . . no
O6 C8 C9 C10 0.49(1) . . . . no
O6 C8 C9 C14 -179.28(1) . . . . no
C8 C9 C10 C11 178.98(1) . . . . no
C14 C9 C10 C11 -1.25(1) . . . . no
C8 C9 C14 C13 -179.08(1) . . . . no
C10 C9 C14 C13 1.16(1) . . . . no
C9 C10 C11 C12 -0.23(1) . . . . no
C9 C10 C11 C20 -179.13(1) . . . . no
C10 C11 C12 C13 1.82(1) . . . . no
C20 C11 C12 C13 -179.31(1) . . . . no
C10 C11 C20 O8 -5.46(1) . . . . no
C10 C11 C20 O9 174.48(1) . . . . no
C12 C11 C20 O8 175.67(1) . . . . no
C12 C11 C20 O9 -4.39(1) . . . . no
C11 C12 C13 C14 -1.92(1) . . . . no
C12 C13 C14 C9 0.42(1) . . . . no
O7 C15 C16 C17 172.66(1) . . . . no
O7 C15 C16 C19 -8.52(1) . . . . no
O15 C15 C16 C17 -9.46(1) . . . . no
O15 C15 C16 C19 169.35(1) . . . . no
C15 C16 C17 C18 179.32(1) . . . . no
C19 C16 C17 C18 0.49(1) . . . . no
C15 C16 C19 C16 -179.05(1) . . . 2_555 no
C17 C16 C19 C16 -0.24(1) . . . 2_555 no
C16 C17 C18 C17 -0.25(1) . . . 2_555 no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C7 H7A O6 0.9300 2.4800 3.2832(2) 144.00 2_555 yes
C10 H10B O6 0.9300 2.5000 2.8120(2) 100.00 . yes
C10 H10B O8 0.9300 2.4800 2.7934(2) 100.00 . yes
C10 H10B O8 0.9300 2.4900 3.2974(2) 145.00 2_655 yes
C10 H10B O12 0.9300 2.5700 3.3676(2) 144.00 2_555 yes
C19 H19A O1 1.0900 2.4100 3.3449(2) 143.00 . yes
C19 H19A O1 1.0900 2.4100 3.3449(2) 143.00 2_555 yes


#===END

