#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:32:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180186 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/82/7108221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7108221
loop_
_publ_author_name
'Arijit Mallick'
'Tanay Kundu'
'Rahul Banerjee'
_publ_section_title
;
 Correlation between coordinated water content and proton conductivity in
 Ca-BTC-based metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              8829
_journal_paper_doi               10.1039/c2cc34006b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C9 H6 Ca O7'
_chemical_formula_sum            'C9 H6 Ca O7'
_chemical_formula_weight         266.22
_chemical_name_common            Ca-BTC-H2O-348
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.341(13)
_cell_angle_beta                 99.683(12)
_cell_angle_gamma                111.950(16)
_cell_formula_units_Z            2
_cell_length_a                   6.8656(11)
_cell_length_b                   9.1287(16)
_cell_length_c                   9.9209(14)
_cell_measurement_temperature    348(2)
_cell_volume                     545.11(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      348(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4319
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             272.0
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.1163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                2100
_reflns_number_total             2980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34006b.txt
_cod_data_source_block           Ca-BTC-H2O-348
_cod_database_code               7108221
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ca1 Ca 0.31318(6) 0.57803(5) 0.10836(4) 0.02219(15) Uani 1 1 d .
O1 O 0.3236(3) 0.54708(19) 0.35115(16) 0.0318(4) Uani 1 1 d .
O2 O 0.0216(2) 0.3973(2) -0.12080(15) 0.0293(4) Uani 1 1 d .
O3 O 0.5818(3) 0.84635(19) 0.49765(16) 0.0306(4) Uani 1 1 d .
H3 H 0.4919 0.7508 0.4603 0.046 Uiso 1 1 calc R
O4 O 0.3578(2) 0.4590(2) -0.13354(16) 0.0326(4) Uani 1 1 d .
O5 O 0.5618(3) 0.84825(19) 0.27104(16) 0.0351(4) Uani 1 1 d .
O6 O 0.1111(3) 0.3271(2) 0.17544(16) 0.0358(4) Uani 1 1 d .
C7 C 0.0833(3) 0.3175(3) 0.4098(2) 0.0216(4) Uani 1 1 d .
C8 C 0.0732(3) 0.3147(3) -0.3488(2) 0.0206(4) Uani 1 1 d .
C9 C -0.0874(3) 0.1622(3) 0.3607(2) 0.0231(5) Uani 1 1 d .
H9 H -0.1413 0.1103 0.2633 0.028 Uiso 1 1 calc R
C10 C 0.6425(3) 0.9153(3) 0.3984(2) 0.0234(5) Uani 1 1 d .
C11 C -0.1001(3) 0.1605(3) -0.3991(2) 0.0229(5) Uani 1 1 d .
H11 H -0.1638 0.1088 -0.3357 0.027 Uiso 1 1 calc R
C12 C 0.1780(3) 0.4020(3) 0.3058(2) 0.0236(5) Uani 1 1 d .
C13 C 0.1561(3) 0.3952(3) -0.1912(2) 0.0219(4) Uani 1 1 d .
C14 C 0.1660(3) 0.3929(3) 0.5562(2) 0.0230(5) Uani 1 1 d .
H14 H 0.2835 0.4958 0.5904 0.028 Uiso 1 1 calc R
C15 C -0.1785(3) 0.0834(3) 0.4549(2) 0.0215(4) Uani 1 1 d .
O16 O 0.3178(3) 0.7895(3) -0.0137(2) 0.0555(6) Uani 1 1 d .
H16A H 0.1898 0.7611 -0.0698 0.083 Uiso 1 1 d R
H16B H 0.3541 0.8832 0.0486 0.083 Uiso 1 1 d R
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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Ca1 O2 170.11(6) 2_665 2_565
O4 Ca1 O5 81.52(6) 2_665 .
O2 Ca1 O5 97.17(6) 2_565 .
O4 Ca1 O16 112.22(7) 2_665 .
O2 Ca1 O16 76.33(7) 2_565 .
O5 Ca1 O16 71.46(6) . .
O4 Ca1 O1 86.48(6) 2_665 .
O2 Ca1 O1 83.74(6) 2_565 .
O5 Ca1 O1 74.26(6) . .
O16 Ca1 O1 137.41(7) . .
O4 Ca1 O6 94.59(6) 2_665 .
O2 Ca1 O6 78.26(6) 2_565 .
O5 Ca1 O6 126.64(6) . .
O16 Ca1 O6 150.61(6) . .
O1 Ca1 O6 52.38(5) . .
O4 Ca1 O2 114.57(5) 2_665 .
O2 Ca1 O2 70.88(6) 2_565 .
O5 Ca1 O2 151.43(6) . .
O16 Ca1 O2 80.40(6) . .
O1 Ca1 O2 127.65(6) . .
O6 Ca1 O2 77.51(6) . .
O4 Ca1 O4 68.71(6) 2_665 .
O2 Ca1 O4 119.25(5) 2_565 .
O5 Ca1 O4 124.26(6) . .
O16 Ca1 O4 77.73(7) . .
O1 Ca1 O4 144.04(6) . .
O6 Ca1 O4 102.49(6) . .
O2 Ca1 O4 51.13(5) . .
O4 Ca1 C12 92.72(6) 2_665 .
O2 Ca1 C12 77.84(6) 2_565 .
O5 Ca1 C12 100.46(6) . .
O16 Ca1 C12 151.60(7) . .
O1 Ca1 C12 26.32(5) . .
O6 Ca1 C12 26.23(5) . .
O2 Ca1 C12 102.05(6) . .
O4 Ca1 C12 126.03(6) . .
O4 Ca1 C13 92.34(6) 2_665 .
O2 Ca1 C13 94.61(6) 2_565 .
O5 Ca1 C13 141.98(6) . .
O16 Ca1 C13 76.51(7) . .
O1 Ca1 C13 143.15(6) . .
O6 Ca1 C13 91.12(6) . .
O2 Ca1 C13 25.51(5) . .
O4 Ca1 C13 25.69(5) . .
C12 Ca1 C13 117.35(6) . .
O4 Ca1 Ca1 148.32(4) 2_665 2_565
O2 Ca1 Ca1 36.44(4) 2_565 2_565
O5 Ca1 Ca1 128.81(5) . 2_565
O16 Ca1 Ca1 75.74(5) . 2_565
O1 Ca1 Ca1 108.59(4) . 2_565
O6 Ca1 Ca1 75.06(4) . 2_565
O2 Ca1 Ca1 34.44(4) . 2_565
O4 Ca1 Ca1 84.14(4) . 2_565
C12 Ca1 Ca1 90.30(5) . 2_565
C13 Ca1 Ca1 58.71(4) . 2_565
O4 Ca1 Ca1 35.66(4) 2_665 2_665
O2 Ca1 Ca1 151.93(4) 2_565 2_665
O5 Ca1 Ca1 105.42(5) . 2_665
O16 Ca1 Ca1 95.07(6) . 2_665
O1 Ca1 Ca1 118.07(5) . 2_665
O6 Ca1 Ca1 100.50(5) . 2_665
O2 Ca1 Ca1 81.41(4) . 2_665
O4 Ca1 Ca1 33.05(3) . 2_665
C12 Ca1 Ca1 113.31(5) . 2_665
C13 Ca1 Ca1 57.32(4) . 2_665
Ca1 Ca1 Ca1 115.74(2) 2_565 2_665
C12 O1 Ca1 92.99(12) . .
C13 O2 Ca1 148.16(14) . 2_565
C13 O2 Ca1 93.79(12) . .
Ca1 O2 Ca1 109.12(6) 2_565 .
C10 O3 H3 109.5 . .
C13 O4 Ca1 146.08(14) . 2_665
C13 O4 Ca1 92.85(13) . .
Ca1 O4 Ca1 111.28(6) 2_665 .
C10 O5 Ca1 139.82(15) . .
C12 O6 Ca1 92.75(13) . .
C9 C7 C14 119.2(2) . .
C9 C7 C12 119.96(18) . .
C14 C7 C12 120.83(19) . .
C11 C8 C14 120.12(19) . 1_554
C11 C8 C13 118.83(19) . .
C14 C8 C13 121.05(19) 1_554 .
C15 C9 C7 120.76(19) . .
C15 C9 H9 119.6 . .
C7 C9 H9 119.6 . .
O5 C10 O3 123.7(2) . .
O5 C10 C15 122.4(2) . 1_665
O3 C10 C15 113.92(17) . 1_665
C8 C11 C15 119.6(2) . 1_554
C8 C11 H11 120.2 . .
C15 C11 H11 120.2 1_554 .
O6 C12 O1 121.1(2) . .
O6 C12 C7 119.55(19) . .
O1 C12 C7 119.32(18) . .
O6 C12 Ca1 61.02(12) . .
O1 C12 Ca1 60.69(11) . .
C7 C12 Ca1 172.24(15) . .
O2 C13 O4 121.92(19) . .
O2 C13 C8 118.67(18) . .
O4 C13 C8 119.41(19) . .
O2 C13 Ca1 60.70(10) . .
O4 C13 Ca1 61.47(11) . .
C8 C13 Ca1 174.66(15) . .
C8 C14 C7 120.2(2) 1_556 .
C8 C14 H14 119.9 1_556 .
C7 C14 H14 119.9 . .
C9 C15 C11 120.06(19) . 1_556
C9 C15 C10 119.14(18) . 1_445
C11 C15 C10 120.79(19) 1_556 1_445
Ca1 O16 H16A 110.7 . .
Ca1 O16 H16B 110.1 . .
H16A O16 H16B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O4 2.3859(16) 2_665
Ca1 O2 2.4127(16) 2_565
Ca1 O5 2.4418(17) .
Ca1 O16 2.466(2) .
Ca1 O1 2.4722(16) .
Ca1 O6 2.4795(18) .
Ca1 O2 2.5343(16) .
Ca1 O4 2.5506(16) .
Ca1 C12 2.831(2) .
Ca1 C13 2.900(2) .
Ca1 Ca1 4.0311(12) 2_565
Ca1 Ca1 4.0762(10) 2_665
O1 C12 1.257(3) .
O2 C13 1.252(3) .
O2 Ca1 2.4127(16) 2_565
O3 C10 1.313(3) .
O3 H3 0.8200 .
O4 C13 1.258(2) .
O4 Ca1 2.3859(16) 2_665
O5 C10 1.218(2) .
O6 C12 1.253(2) .
C7 C9 1.384(3) .
C7 C14 1.394(3) .
C7 C12 1.498(3) .
C8 C11 1.385(3) .
C8 C14 1.390(3) 1_554
C8 C13 1.498(3) .
C9 C15 1.381(3) .
C9 H9 0.9300 .
C10 C15 1.483(3) 1_665
C11 C15 1.392(3) 1_554
C11 H11 0.9300 .
C14 C8 1.390(3) 1_556
C14 H14 0.9300 .
C15 C11 1.392(3) 1_556
C15 C10 1.483(3) 1_445
O16 H16A 0.8709 .
O16 H16B 0.8703 .
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_4
O4 Ca1 O1 C12 -103.38(14) 2_665 .
O2 Ca1 O1 C12 75.16(14) 2_565 .
O5 Ca1 O1 C12 174.44(14) . .
O16 Ca1 O1 C12 137.08(14) . .
O6 Ca1 O1 C12 -4.83(12) . .
O2 Ca1 O1 C12 15.22(16) . .
O4 Ca1 O1 C12 -58.15(17) . .
C13 Ca1 O1 C12 -14.18(18) . .
Ca1 Ca1 O1 C12 48.12(14) 2_565 .
Ca1 Ca1 O1 C12 -86.19(13) 2_665 .
O4 Ca1 O2 C13 -31.37(15) 2_665 .
O2 Ca1 O2 C13 157.53(17) 2_565 .
O5 Ca1 O2 C13 88.67(17) . .
O16 Ca1 O2 C13 78.78(14) . .
O1 Ca1 O2 C13 -136.88(13) . .
O6 Ca1 O2 C13 -120.73(14) . .
O4 Ca1 O2 C13 -3.15(12) . .
C12 Ca1 O2 C13 -130.05(13) . .
Ca1 Ca1 O2 C13 157.53(17) 2_565 .
Ca1 Ca1 O2 C13 -17.90(12) 2_665 .
O4 Ca1 O2 Ca1 171.10(6) 2_665 2_565
O2 Ca1 O2 Ca1 0.0 2_565 2_565
O5 Ca1 O2 Ca1 -68.86(14) . 2_565
O16 Ca1 O2 Ca1 -78.75(8) . 2_565
O1 Ca1 O2 Ca1 65.59(9) . 2_565
O6 Ca1 O2 Ca1 81.74(7) . 2_565
O4 Ca1 O2 Ca1 -160.68(10) . 2_565
C12 Ca1 O2 Ca1 72.42(8) . 2_565
C13 Ca1 O2 Ca1 -157.53(17) . 2_565
Ca1 Ca1 O2 Ca1 -175.43(6) 2_665 2_565
O4 Ca1 O4 C13 155.64(18) 2_665 .
O2 Ca1 O4 C13 -17.87(16) 2_565 .
O5 Ca1 O4 C13 -141.54(13) . .
O16 Ca1 O4 C13 -84.35(14) . .
O1 Ca1 O4 C13 106.13(14) . .
O6 Ca1 O4 C13 65.54(14) . .
O2 Ca1 O4 C13 3.13(12) . .
C12 Ca1 O4 C13 78.38(15) . .
Ca1 Ca1 O4 C13 -7.71(13) 2_565 .
Ca1 Ca1 O4 C13 155.64(18) 2_665 .
O4 Ca1 O4 Ca1 0.0 2_665 2_665
O2 Ca1 O4 Ca1 -173.51(6) 2_565 2_665
O5 Ca1 O4 Ca1 62.82(10) . 2_665
O16 Ca1 O4 Ca1 120.00(8) . 2_665
O1 Ca1 O4 Ca1 -49.51(12) . 2_665
O6 Ca1 O4 Ca1 -90.10(8) . 2_665
O2 Ca1 O4 Ca1 -152.51(11) . 2_665
C12 Ca1 O4 Ca1 -77.27(9) . 2_665
C13 Ca1 O4 Ca1 -155.64(18) . 2_665
Ca1 Ca1 O4 Ca1 -163.36(7) 2_565 2_665
O4 Ca1 O5 C10 -85.7(2) 2_665 .
O2 Ca1 O5 C10 84.4(2) 2_565 .
O16 Ca1 O5 C10 157.3(3) . .
O1 Ca1 O5 C10 3.0(2) . .
O6 Ca1 O5 C10 3.7(3) . .
O2 Ca1 O5 C10 147.0(2) . .
O4 Ca1 O5 C10 -142.7(2) . .
C12 Ca1 O5 C10 5.5(3) . .
C13 Ca1 O5 C10 -168.6(2) . .
Ca1 Ca1 O5 C10 104.4(2) 2_565 .
Ca1 Ca1 O5 C10 -112.5(2) 2_665 .
O4 Ca1 O6 C12 86.82(14) 2_665 .
O2 Ca1 O6 C12 -86.27(14) 2_565 .
O5 Ca1 O6 C12 3.97(16) . .
O16 Ca1 O6 C12 -116.88(17) . .
O1 Ca1 O6 C12 4.85(12) . .
O2 Ca1 O6 C12 -159.01(14) . .
O4 Ca1 O6 C12 156.01(13) . .
C13 Ca1 O6 C12 179.26(14) . .
Ca1 Ca1 O6 C12 -123.62(14) 2_565 .
Ca1 Ca1 O6 C12 122.32(13) 2_665 .
C14 C7 C9 C15 1.3(3) . .
C12 C7 C9 C15 -179.18(19) . .
Ca1 O5 C10 O3 -9.9(4) . .
Ca1 O5 C10 C15 169.51(16) . 1_665
C14 C8 C11 C15 1.0(3) 1_554 1_554
C13 C8 C11 C15 -179.62(18) . 1_554
Ca1 O6 C12 O1 -8.8(2) . .
Ca1 O6 C12 C7 171.13(17) . .
Ca1 O1 C12 O6 8.9(2) . .
Ca1 O1 C12 C7 -171.10(17) . .
C9 C7 C12 O6 -4.4(3) . .
C14 C7 C12 O6 175.1(2) . .
C9 C7 C12 O1 175.5(2) . .
C14 C7 C12 O1 -5.0(3) . .
C9 C7 C12 Ca1 87.6(11) . .
C14 C7 C12 Ca1 -92.9(11) . .
O4 Ca1 C12 O6 -94.88(14) 2_665 .
O2 Ca1 C12 O6 88.08(14) 2_565 .
O5 Ca1 C12 O6 -176.76(13) . .
O16 Ca1 C12 O6 113.03(17) . .
O1 Ca1 C12 O6 -171.3(2) . .
O2 Ca1 C12 O6 20.95(14) . .
O4 Ca1 C12 O6 -29.39(15) . .
C13 Ca1 C12 O6 -0.84(15) . .
Ca1 Ca1 C12 O6 53.57(13) 2_565 .
Ca1 Ca1 C12 O6 -64.79(14) 2_665 .
O4 Ca1 C12 O1 76.43(14) 2_665 .
O2 Ca1 C12 O1 -100.60(14) 2_565 .
O5 Ca1 C12 O1 -5.44(14) . .
O16 Ca1 C12 O1 -75.66(19) . .
O6 Ca1 C12 O1 171.3(2) . .
O2 Ca1 C12 O1 -167.73(13) . .
O4 Ca1 C12 O1 141.92(12) . .
C13 Ca1 C12 O1 170.48(12) . .
Ca1 Ca1 C12 O1 -135.11(13) 2_565 .
Ca1 Ca1 C12 O1 106.53(13) 2_665 .
O4 Ca1 C12 C7 168.7(11) 2_665 .
O2 Ca1 C12 C7 -8.3(11) 2_565 .
O5 Ca1 C12 C7 86.8(11) . .
O16 Ca1 C12 C7 16.6(11) . .
O1 Ca1 C12 C7 92.3(11) . .
O6 Ca1 C12 C7 -96.4(11) . .
O2 Ca1 C12 C7 -75.4(11) . .
O4 Ca1 C12 C7 -125.8(11) . .
C13 Ca1 C12 C7 -97.2(11) . .
Ca1 Ca1 C12 C7 -42.8(11) 2_565 .
Ca1 Ca1 C12 C7 -161.2(11) 2_665 .
Ca1 O2 C13 O4 142.7(2) 2_565 .
Ca1 O2 C13 O4 5.9(2) . .
Ca1 O2 C13 C8 -37.1(4) 2_565 .
Ca1 O2 C13 C8 -173.94(17) . .
Ca1 O2 C13 Ca1 136.8(3) 2_565 .
Ca1 O4 C13 O2 130.7(2) 2_665 .
Ca1 O4 C13 O2 -5.8(2) . .
Ca1 O4 C13 C8 -49.5(4) 2_665 .
Ca1 O4 C13 C8 173.98(17) . .
Ca1 O4 C13 Ca1 136.5(3) 2_665 .
C11 C8 C13 O2 -47.2(3) . .
C14 C8 C13 O2 132.1(2) 1_554 .
C11 C8 C13 O4 133.0(2) . .
C14 C8 C13 O4 -47.7(3) 1_554 .
C11 C8 C13 Ca1 -129.0(15) . .
C14 C8 C13 Ca1 50.3(16) 1_554 .
O4 Ca1 C13 O2 151.72(13) 2_665 .
O2 Ca1 C13 O2 -21.24(16) 2_565 .
O5 Ca1 C13 O2 -129.08(14) . .
O16 Ca1 C13 O2 -95.98(14) . .
O1 Ca1 C13 O2 64.47(16) . .
O6 Ca1 C13 O2 57.07(13) . .
O4 Ca1 C13 O2 174.3(2) . .
C12 Ca1 C13 O2 57.44(14) . .
Ca1 Ca1 C13 O2 -14.65(11) 2_565 .
Ca1 Ca1 C13 O2 158.84(15) 2_665 .
O4 Ca1 C13 O4 -22.62(16) 2_665 .
O2 Ca1 C13 O4 164.42(14) 2_565 .
O5 Ca1 C13 O4 56.58(17) . .
O16 Ca1 C13 O4 89.68(14) . .
O1 Ca1 C13 O4 -109.87(15) . .
O6 Ca1 C13 O4 -117.26(14) . .
O2 Ca1 C13 O4 -174.3(2) . .
C12 Ca1 C13 O4 -116.89(14) . .
Ca1 Ca1 C13 O4 171.01(15) 2_565 .
Ca1 Ca1 C13 O4 -15.50(11) 2_665 .
O4 Ca1 C13 C8 -123.5(16) 2_665 .
O2 Ca1 C13 C8 63.5(16) 2_565 .
O5 Ca1 C13 C8 -44.3(16) . .
O16 Ca1 C13 C8 -11.2(16) . .
O1 Ca1 C13 C8 149.2(15) . .
O6 Ca1 C13 C8 141.8(16) . .
O2 Ca1 C13 C8 84.8(16) . .
O4 Ca1 C13 C8 -100.9(16) . .
C12 Ca1 C13 C8 142.2(16) . .
Ca1 Ca1 C13 C8 70.1(16) 2_565 .
Ca1 Ca1 C13 C8 -116.4(16) 2_665 .
C9 C7 C14 C8 -2.0(3) . 1_556
C12 C7 C14 C8 178.53(19) . 1_556
C7 C9 C15 C11 0.5(3) . 1_556
C7 C9 C15 C10 -178.49(19) . 1_445
