#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:52:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179214 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/42/4314223.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_4314223
loop_
_publ_author_name
'Alessia Bacchi'
'Mauro Carcelli'
'Corrado Pelizzi'
'Giancarlo Pelizzi'
'Paolo Pelagatti'
'Dominga Rogolino'
'Matteo Tegoni'
'Cristiano Viappiani'
_publ_section_title
;
 Synthesis and Spectroscopic and Structural Characterization of Two Novel
 Photoactivatable Ca2+ Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5871
_journal_page_last               5879
_journal_paper_doi               10.1021/ic034059t
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C24 H30 Ca2 N2 O20'
_chemical_formula_weight         746.66
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.168(2)
_cell_angle_beta                 94.070(2)
_cell_angle_gamma                105.891(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3513(9)
_cell_length_b                   11.9930(10)
_cell_length_c                   16.433(2)
_cell_measurement_reflns_used    282
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      5
_cell_volume                     1577.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker AXS CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9032
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type
'symmetry-related measurements(SAINT-SADABS procedure)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6258
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0768P)²+0.0068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                4774
_reflns_number_total             6258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034059t_1.cif
_cod_data_source_block           Ca(1)
_cod_database_code               4314223
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.70597(5) 0.16594(4) 0.62528(3) 0.03165(13) Uani 1 1 d D . .
Ca2 Ca 0.95880(5) 0.21127(4) 0.44611(3) 0.03095(13) Uani 1 1 d D . .
N1 N 0.7932(4) 0.1301(2) 1.01216(15) 0.0614(7) Uani 1 1 d . . .
N2 N 0.9974(4) 0.4098(2) 0.08794(14) 0.0606(7) Uani 1 1 d . . .
O1 O 0.8829(3) 0.1210(3) 0.95928(15) 0.0851(8) Uani 1 1 d . . .
O2 O 0.8331(4) 0.1250(3) 1.08444(14) 0.1087(10) Uani 1 1 d . . .
O3 O 0.55736(18) 0.11829(13) 0.76054(8) 0.0326(3) Uani 1 1 d . . .
O4 O 0.4424(2) 0.02755(15) 0.61377(9) 0.0421(4) Uani 1 1 d . . .
O5 O 0.2541(2) -0.12054(15) 0.66311(10) 0.0439(4) Uani 1 1 d . . .
O6 O 0.86682(19) 0.26881(15) 0.74658(10) 0.0399(4) Uani 1 1 d . . .
O7 O 0.9983(2) 0.23561(17) 0.61167(12) 0.0511(5) Uani 1 1 d . B .
O8 O 1.2532(3) 0.2839(3) 0.67301(19) 0.1139(11) Uani 1 1 d . B .
O9 O 0.9719(4) 0.3768(2) 0.01541(13) 0.0917(9) Uani 1 1 d . . .
O10 O 0.8901(3) 0.4304(2) 0.12803(14) 0.0784(7) Uani 1 1 d . . .
O12 O 0.7579(2) 0.29258(15) 0.50275(10) 0.0471(4) Uani 1 1 d . B .
O14 O 1.10064(19) 0.25839(13) 0.31263(9) 0.0337(3) Uani 1 1 d . B .
O15 O 1.0942(2) 0.07821(14) 0.40071(9) 0.0409(4) Uani 1 1 d . B .
O16 O 1.1966(2) -0.01015(14) 0.30439(9) 0.0408(4) Uani 1 1 d . . .
O17 O 0.7723(2) 0.05823(13) 0.51265(9) 0.0326(3) Uani 1 1 d D B .
O18 O 0.5725(3) 0.31397(19) 0.64563(14) 0.0604(5) Uani 1 1 d D . .
O19 O 1.2384(3) 0.3197(2) 0.49293(13) 0.0753(7) Uani 1 1 d D B .
O20 O -0.4669(8) -0.2479(6) 0.6288(4) 0.095(2) Uani 0.421(3) 1 d P . .
C1 C 0.5726(3) 0.1588(2) 0.90802(14) 0.0397(5) Uani 1 1 d . . .
C2 C 0.4192(3) 0.1824(3) 0.89529(17) 0.0533(7) Uani 1 1 d . B .
H2 H 0.3782 0.1899 0.8422 0.064 Uiso 1 1 calc R . .
C3 C 0.3254(4) 0.1952(3) 0.9591(2) 0.0730(9) Uani 1 1 d . . .
H3 H 0.2213 0.2081 0.9483 0.088 Uiso 1 1 calc R B .
C4 C 0.3853(5) 0.1889(3) 1.0387(2) 0.0803(11) Uani 1 1 d . B .
H4 H 0.3224 0.1980 1.0816 0.096 Uiso 1 1 calc R . .
C5 C 0.5381(5) 0.1692(3) 1.05403(17) 0.0701(9) Uani 1 1 d . . .
H5 H 0.5803 0.1663 1.1076 0.084 Uiso 1 1 calc R B .
C6 C 0.6314(4) 0.1532(2) 0.98962(15) 0.0491(6) Uani 1 1 d . B .
C7 C 0.6679(3) 0.1491(2) 0.83327(13) 0.0349(5) Uani 1 1 d . B .
H7 H 0.7338 0.0934 0.8417 0.042 Uiso 1 1 calc R . .
C8 C 0.7806(3) 0.2694(2) 0.81861(14) 0.0399(5) Uani 1 1 d . B .
H8A H 0.7135 0.3237 0.8132 0.048 Uiso 1 1 calc R . .
H8B H 0.8612 0.2953 0.8653 0.048 Uiso 1 1 calc R . .
C9 C 1.0324(3) 0.2586(3) 0.75737(17) 0.0497(6) Uani 1 1 d . B .
H9A H 1.0330 0.1870 0.7836 0.060 Uiso 1 1 calc R . .
H9B H 1.1023 0.3231 0.7915 0.060 Uiso 1 1 calc R . .
C10 C 1.0985(3) 0.2591(3) 0.6724(2) 0.0547(7) Uani 1 1 d . . .
C11 C 0.4559(3) 0.0008(2) 0.75699(13) 0.0384(5) Uani 1 1 d . B .
H11A H 0.3695 -0.0075 0.7947 0.046 Uiso 1 1 calc R . .
H11B H 0.5239 -0.0501 0.7731 0.046 Uiso 1 1 calc R . .
C12 C 0.3760(3) -0.0334(2) 0.67074(13) 0.0342(5) Uani 1 1 d . B .
C13 C 1.1910(3) 0.3974(2) 0.20730(14) 0.0378(5) Uani 1 1 d . B .
C14 C 1.3557(4) 0.4211(3) 0.23901(18) 0.0548(7) Uani 1 1 d . . .
H14 H 1.3780 0.4017 0.2923 0.066 Uiso 1 1 calc R . .
C15 C 1.4881(4) 0.4727(3) 0.1939(2) 0.0704(9) Uani 1 1 d . . .
H15 H 1.5973 0.4886 0.2170 0.084 Uiso 1 1 calc R . .
C16 C 1.4569(5) 0.5007(3) 0.1141(2) 0.0728(10) Uani 1 1 d . . .
H16 H 1.5456 0.5358 0.0837 0.087 Uiso 1 1 calc R . .
C17 C 1.2969(5) 0.4769(3) 0.07959(17) 0.0604(8) Uani 1 1 d . . .
H17 H 1.2757 0.4938 0.0256 0.072 Uiso 1 1 calc R . .
C18 C 1.1662(4) 0.4270(2) 0.12690(15) 0.0454(6) Uani 1 1 d . . .
C19 C 1.0530(3) 0.3414(2) 0.26212(13) 0.0364(5) Uani 1 1 d . . .
H19 H 0.9488 0.3047 0.2290 0.044 Uiso 1 1 calc R B .
C20 C 1.0285(3) 0.4349(2) 0.31964(14) 0.0402(6) Uani 1 1 d . B .
H20A H 1.1349 0.4804 0.3457 0.048 Uiso 1 1 calc R A 1
H20B H 0.9759 0.4865 0.2902 0.048 Uiso 1 1 calc R A 1
C21 C 0.8423(7) 0.4574(4) 0.4186(3) 0.0435(11) Uani 0.579(3) 1 d P B 1
H21A H 0.9238 0.5287 0.4386 0.052 Uiso 0.579(3) 1 calc PR B 1
H21B H 0.7618 0.4772 0.3802 0.052 Uiso 0.579(3) 1 calc PR B 1
C22 C 0.7531(6) 0.3962(4) 0.4901(3) 0.0350(9) Uani 0.579(3) 1 d P B 1
O11 O 0.930(3) 0.379(2) 0.3751(12) 0.035(2) Uani 0.579(3) 1 d P B 1
O13 O 0.6707(4) 0.4513(3) 0.52706(19) 0.0478(9) Uani 0.579(3) 1 d P B 1
C21 C 0.7626(9) 0.3949(7) 0.3767(5) 0.0515(19) Uani 0.421(3) 1 d P B 2
C22 C 0.6742(9) 0.3437(7) 0.4514(4) 0.0481(17) Uani 0.421(3) 1 d P B 2
O11 O 0.908(4) 0.387(3) 0.3867(16) 0.032(3) Uani 0.421(3) 1 d P B 2
O13 O 0.5396(7) 0.3640(6) 0.4604(4) 0.089(2) Uani 0.421(3) 1 d P B 2
C23 C 1.1162(3) 0.1583(2) 0.26921(13) 0.0420(6) Uani 1 1 d . . .
H23A H 1.2115 0.1796 0.2366 0.050 Uiso 1 1 calc R B .
H23B H 1.0169 0.1262 0.2327 0.050 Uiso 1 1 calc R . .
C24 C 1.1389(3) 0.06783(19) 0.32956(13) 0.0333(5) Uani 1 1 d . B .
H172 H 0.816(3) 0.007(2) 0.5390(14) 0.056(8) Uiso 1 1 d D . .
H171 H 0.692(3) 0.024(2) 0.4750(14) 0.062(9) Uiso 1 1 d D . .
H181 H 0.467(3) 0.291(3) 0.657(2) 0.090(12) Uiso 1 1 d D . .
H182 H 0.581(5) 0.360(3) 0.6021(18) 0.119(17) Uiso 1 1 d D . .
H192 H 1.249(4) 0.305(3) 0.5459(12) 0.082(11) Uiso 1 1 d D . .
H191 H 1.239(4) 0.3941(16) 0.4897(19) 0.077(12) Uiso 1 1 d D . .
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O4 Ca1 O18 89.35(7) . . ?
O4 Ca1 O7 155.47(7) . . ?
O18 Ca1 O7 114.23(7) . . ?
O4 Ca1 O17 85.99(6) . . ?
O18 Ca1 O17 138.29(7) . . ?
O7 Ca1 O17 72.01(6) . . ?
O4 Ca1 O6 129.21(6) . . ?
O18 Ca1 O6 78.71(7) . . ?
O7 Ca1 O6 65.74(6) . . ?
O17 Ca1 O6 133.62(6) . . ?
O4 Ca1 O16 84.59(6) . 2_756 ?
O18 Ca1 O16 143.29(7) . 2_756 ?
O7 Ca1 O16 80.21(6) . 2_756 ?
O17 Ca1 O16 77.43(5) . 2_756 ?
O6 Ca1 O16 77.43(6) . 2_756 ?
O4 Ca1 O12 113.16(6) . . ?
O18 Ca1 O12 73.73(7) . . ?
O7 Ca1 O12 70.06(6) . . ?
O17 Ca1 O12 70.29(5) . . ?
O6 Ca1 O12 110.32(6) . . ?
O16 Ca1 O12 141.29(5) 2_756 . ?
O4 Ca1 O3 63.52(5) . . ?
O18 Ca1 O3 74.40(6) . . ?
O7 Ca1 O3 127.32(6) . . ?
O17 Ca1 O3 136.98(5) . . ?
O6 Ca1 O3 65.72(5) . . ?
O16 Ca1 O3 70.51(5) 2_756 . ?
O12 Ca1 O3 147.99(5) . . ?
O4 Ca1 C10 155.61(7) . . ?
O18 Ca1 C10 111.04(8) . . ?
O7 Ca1 C10 19.36(7) . . ?
O17 Ca1 C10 87.09(7) . . ?
O6 Ca1 C10 47.90(7) . . ?
O16 Ca1 C10 71.08(7) 2_756 . ?
O12 Ca1 C10 86.25(7) . . ?
O3 Ca1 C10 108.00(7) . . ?
O4 Ca1 Ca2 118.98(4) . . ?
O18 Ca1 Ca2 112.87(6) . . ?
O7 Ca1 Ca2 47.05(5) . . ?
O17 Ca1 Ca2 39.46(4) . . ?
O6 Ca1 Ca2 111.07(4) . . ?
O16 Ca1 Ca2 101.61(4) 2_756 . ?
O12 Ca1 Ca2 39.73(4) . . ?
O3 Ca1 Ca2 171.81(4) . . ?
C10 Ca1 Ca2 66.37(6) . . ?
O15 Ca2 O12 161.96(6) . . ?
O15 Ca2 O17 89.22(6) . . ?
O12 Ca2 O17 73.16(6) . . ?
O15 Ca2 O19 82.66(9) . . ?
O12 Ca2 O19 111.04(9) . . ?
O17 Ca2 O19 128.04(7) . . ?
O15 Ca2 O11 125.6(3) . . ?
O12 Ca2 O11 68.3(3) . . ?
O17 Ca2 O11 134.8(4) . . ?
O19 Ca2 O11 88.3(6) . . ?
O15 Ca2 O5 83.96(6) . 2_656 ?
O12 Ca2 O5 88.17(7) . 2_656 ?
O17 Ca2 O5 76.75(5) . 2_656 ?
O19 Ca2 O5 151.43(7) . 2_656 ?
O11 Ca2 O5 79.2(6) . 2_656 ?
O15 Ca2 O11 132.6(4) . . ?
O12 Ca2 O11 61.3(4) . . ?
O17 Ca2 O11 129.3(6) . . ?
O19 Ca2 O11 90.2(8) . . ?
O11 Ca2 O11 7.1(6) . . ?
O5 Ca2 O11 80.5(8) 2_656 . ?
O15 Ca2 O14 64.33(5) . . ?
O12 Ca2 O14 128.77(5) . . ?
O17 Ca2 O14 142.37(5) . . ?
O19 Ca2 O14 77.09(7) . . ?
O11 Ca2 O14 61.3(3) . . ?
O5 Ca2 O14 74.37(5) 2_656 . ?
O11 Ca2 O14 68.4(4) . . ?
O15 Ca2 O7 110.09(6) . . ?
O12 Ca2 O7 66.86(6) . . ?
O17 Ca2 O7 66.61(5) . . ?
O19 Ca2 O7 68.51(7) . . ?
O11 Ca2 O7 115.9(4) . . ?
O5 Ca2 O7 140.03(6) 2_656 . ?
O11 Ca2 O7 110.5(6) . . ?
O14 Ca2 O7 145.60(5) . . ?
O15 Ca2 C22 157.84(17) . . ?
O12 Ca2 C22 21.70(13) . . ?
O17 Ca2 C22 86.07(13) . . ?
O19 Ca2 C22 117.01(18) . . ?
O11 Ca2 C22 50.4(4) . . ?
O5 Ca2 C22 73.88(17) 2_656 . ?
O11 Ca2 C22 43.9(5) . . ?
O14 Ca2 C22 108.15(12) . . ?
O7 Ca2 C22 87.82(14) . . ?
O15 Ca2 Ca1 123.18(4) . . ?
O12 Ca2 Ca1 42.73(4) . . ?
O17 Ca2 Ca1 39.84(4) . . ?
O19 Ca2 Ca1 107.74(6) . . ?
O11 Ca2 Ca1 110.8(3) . . ?
O5 Ca2 Ca1 100.71(4) 2_656 . ?
O11 Ca2 Ca1 103.7(4) . . ?
O14 Ca2 Ca1 171.05(4) . . ?
O7 Ca2 Ca1 39.92(4) . . ?
C22 Ca2 Ca1 63.02(11) . . ?
O1 N1 O2 122.7(3) . . ?
O1 N1 C6 119.4(2) . . ?
O2 N1 C6 117.8(3) . . ?
O10 N2 O9 123.4(3) . . ?
O10 N2 C18 118.9(2) . . ?
O9 N2 C18 117.7(3) . . ?
C11 O3 C7 113.59(16) . . ?
C11 O3 Ca1 110.44(11) . . ?
C7 O3 Ca1 113.97(12) . . ?
C12 O4 Ca1 125.51(14) . . ?
C12 O5 Ca2 135.81(15) . 2_656 ?
C9 O6 C8 116.88(19) . . ?
C9 O6 Ca1 114.39(14) . . ?
C8 O6 Ca1 117.41(13) . . ?
C10 O7 Ca1 120.77(16) . . ?
C10 O7 Ca2 145.98(16) . . ?
Ca1 O7 Ca2 93.03(7) . . ?
C22 O12 C22 43.6(3) . . ?
C22 O12 Ca2 122.2(2) . . ?
C22 O12 Ca2 116.4(3) . . ?
C22 O12 Ca1 133.2(2) . . ?
C22 O12 Ca1 138.8(3) . . ?
Ca2 O12 Ca1 97.54(6) . . ?
C23 O14 C19 114.31(16) . . ?
C23 O14 Ca2 113.27(12) . . ?
C19 O14 Ca2 117.85(12) . . ?
C24 O15 Ca2 126.78(13) . . ?
C24 O16 Ca1 132.71(14) . 2_756 ?
Ca2 O17 Ca1 100.70(6) . . ?
C2 C1 C6 116.4(2) . . ?
C2 C1 C7 117.8(2) . . ?
C6 C1 C7 125.6(2) . . ?
C3 C2 C1 122.1(3) . . ?
C4 C3 C2 120.4(3) . . ?
C5 C4 C3 119.4(3) . . ?
C4 C5 C6 120.4(3) . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 N1 116.5(3) . . ?
C1 C6 N1 122.3(2) . . ?
O3 C7 C8 104.72(18) . . ?
O3 C7 C1 111.46(18) . . ?
C8 C7 C1 108.05(18) . . ?
O6 C8 C7 111.39(18) . . ?
O6 C9 C10 107.6(2) . . ?
O7 C10 O8 126.4(3) . . ?
O7 C10 C9 119.1(2) . . ?
O8 C10 C9 114.4(3) . . ?
O7 C10 Ca1 39.87(12) . . ?
O8 C10 Ca1 165.1(3) . . ?
C9 C10 Ca1 79.56(14) . . ?
O3 C11 C12 110.03(18) . . ?
O5 C12 O4 126.4(2) . . ?
O5 C12 C11 116.5(2) . . ?
O4 C12 C11 117.1(2) . . ?
C14 C13 C18 116.1(2) . . ?
C14 C13 C19 118.4(2) . . ?
C18 C13 C19 125.5(2) . . ?
C15 C14 C13 122.1(3) . . ?
C14 C15 C16 119.6(3) . . ?
C17 C16 C15 120.5(3) . . ?
C16 C17 C18 118.7(3) . . ?
C13 C18 C17 123.0(3) . . ?
C13 C18 N2 120.9(2) . . ?
C17 C18 N2 116.1(2) . . ?
O14 C19 C20 106.23(17) . . ?
O14 C19 C13 111.18(18) . . ?
C20 C19 C13 108.40(19) . . ?
O11 C20 C19 105.8(9) . . ?
O11 C20 O11 8.3(17) . . ?
C19 C20 O11 113.6(11) . . ?
C22 C21 O11 110.8(8) . . ?
O13 C22 O12 126.2(4) . . ?
O13 C22 C21 115.3(4) . . ?
O12 C22 C21 118.2(3) . . ?
C20 O11 C21 112.5(15) . . ?
C20 O11 Ca2 126.6(10) . . ?
C21 O11 Ca2 116.3(9) . . ?
O11 C21 C22 106.6(13) . . ?
O13 C22 O12 127.3(6) . . ?
O13 C22 C21 116.0(6) . . ?
O12 C22 C21 116.4(5) . . ?
O13 C22 Ca2 161.6(6) . . ?
O12 C22 Ca2 41.9(2) . . ?
C21 C22 Ca2 78.4(3) . . ?
C21 O11 C20 118(2) . . ?
C21 O11 Ca2 119.5(18) . . ?
C20 O11 Ca2 112.1(10) . . ?
O14 C23 C24 109.60(17) . . ?
O16 C24 O15 125.9(2) . . ?
O16 C24 C23 117.35(19) . . ?
O15 C24 C23 116.78(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O4 2.3589(17) . ?
Ca1 O18 2.3706(19) . ?
Ca1 O7 2.3822(18) . ?
Ca1 O17 2.4167(15) . ?
Ca1 O6 2.4315(16) . ?
Ca1 O16 2.5053(16) 2_756 ?
Ca1 O12 2.5372(17) . ?
Ca1 O3 2.6197(15) . ?
Ca1 C10 3.193(3) . ?
Ca1 Ca2 3.7069(7) . ?
Ca2 O15 2.3328(15) . ?
Ca2 O12 2.3901(16) . ?
Ca2 O17 2.3977(16) . ?
Ca2 O19 2.404(2) . ?
Ca2 O11 2.41(2) . ?
Ca2 O5 2.4444(16) 2_656 ?
Ca2 O11 2.47(3) . ?
Ca2 O14 2.5664(15) . ?
Ca2 O7 2.717(2) . ?
Ca2 C22 3.205(6) . ?
N1 O1 1.209(3) . ?
N1 O2 1.218(3) . ?
N1 C6 1.476(4) . ?
N2 O10 1.223(3) . ?
N2 O9 1.233(3) . ?
N2 C18 1.466(4) . ?
O3 C11 1.429(3) . ?
O3 C7 1.434(3) . ?
O4 C12 1.264(3) . ?
O5 C12 1.240(3) . ?
O5 Ca2 2.4444(16) 2_656 ?
O6 C9 1.420(3) . ?
O6 C8 1.430(3) . ?
O7 C10 1.232(4) . ?
O8 C10 1.243(3) . ?
O12 C22 1.275(4) . ?
O12 C22 1.323(7) . ?
O14 C23 1.425(3) . ?
O14 C19 1.429(3) . ?
O15 C24 1.266(3) . ?
O16 C24 1.240(3) . ?
O16 Ca1 2.5053(16) 2_756 ?
C1 C2 1.389(4) . ?
C1 C6 1.404(3) . ?
C1 C7 1.529(3) . ?
C2 C3 1.383(4) . ?
C3 C4 1.377(5) . ?
C4 C5 1.368(5) . ?
C5 C6 1.398(4) . ?
C7 C8 1.526(3) . ?
C9 C10 1.537(4) . ?
C11 C12 1.521(3) . ?
C13 C14 1.387(4) . ?
C13 C18 1.391(3) . ?
C13 C19 1.529(3) . ?
C14 C15 1.384(4) . ?
C15 C16 1.385(5) . ?
C16 C17 1.366(5) . ?
C17 C18 1.391(4) . ?
C19 C20 1.518(3) . ?
C20 O11 1.334(18) . ?
C20 O11 1.56(2) . ?
C21 C22 1.527(6) . ?
C21 O11 1.536(14) . ?
C22 O13 1.254(5) . ?
C21 O11 1.24(3) . ?
C21 C22 1.529(9) . ?
C22 O13 1.232(8) . ?
C23 C24 1.525(3) . ?
