#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/45/2004505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004505
loop_
_publ_author_name
'Paluchowska, B.'
'Maurin, J. K.'
'Leciejewicz, J.'
_publ_section_title
;
 Carboxylate and Furan-Ring Oxygen Bonded to Calcium in Polymeric
 Calcium Furoate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              347
_journal_page_last               351
_journal_paper_doi               10.1107/S0108270195009553
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Ca 2+,2C5 H3 O3 1-'
_chemical_formula_moiety         'Ca 2+,2(C5 H3 O3) 1-'
_chemical_formula_sum            'C10 H6 Ca O6'
_chemical_formula_weight         262.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   18.262(4)
_cell_length_b                   12.956(7)
_cell_length_c                   26.52(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     6275(6)
_computing_cell_refinement       'Kuma KM-4 Software (1989)'
_computing_data_collection       'Kuma KM-4 Software (1989)'
_computing_data_reduction        'Kuma KM-4 Software (1989)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
'Kuma KM-4 computer-controlled four-circle κ-axis'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_sigmaI/netI    0.1570
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12980
_diffrn_reflns_theta_max         80.06
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.366
_exptl_absorpt_correction_T_max  1.56
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular shape  '
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.642
_refine_ls_extinction_coef       0.00042(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.930
_refine_ls_goodness_of_fit_obs   1.175
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         12710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.2021
_refine_ls_R_factor_obs          0.0548
_refine_ls_shift/esd_max         0.031
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0730P)²+0.4561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1483
_refine_ls_wR_factor_obs         0.1156
_reflns_number_observed          5539
_reflns_number_total             12713
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1058.cif
_cod_data_source_block           ca2fk
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.4561P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.4561P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6274.(4)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2004505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Ca1 1 .12664(5) .01757(7) .63353(3) .0257(2) Uani d . Ca
Ca2 1 .25135(6) .26901(7) .63153(4) .0309(2) Uani d . Ca
Ca3 1 .24870(5) .77175(7) .62670(3) .0269(2) Uani d . Ca
Ca4 1 .37295(5) .51360(7) .63474(3) .0257(2) Uani d . Ca
Ca5 1 .0000 .03205(10) .7500 .0307(3) Uani d S Ca
Ca6 1 .5000 .53564(10) .7500 .0280(3) Uani d S Ca
Ca7 1 .0000 .0000 .5000 .0282(3) Uani d S Ca
Ca8 1 .5000 .5000 .5000 .0302(3) Uani d S Ca
O11 1 .4480(2) .7126(3) .79042(13) .0462(10) Uani d . O
O21 1 .3952(2) .6181(2) .70789(12) .0351(8) Uani d . O
O31 1 .3022(2) .7293(3) .70319(12) .0431(9) Uani d . O
C21 1 .3887(3) .7538(4) .7656(2) .0371(12) Uani d . C
C31 1 .3682(4) .8417(4) .7889(2) .052(2) Uani d . C
H31 1 .3298(4) .8851(4) .7798(2) .078 Uiso calc R H
C41 1 .4174(4) .8543(5) .8303(2) .057(2) Uani d . C
H41 1 .4168(4) .9081(5) .8535(2) .086 Uiso calc R H
C51 1 .4643(4) .7759(5) .8300(2) .054(2) Uani d . C
H51 1 .5022(4) .7658(5) .8531(2) .081 Uiso calc R H
C61 1 .3595(3) .6971(3) .7220(2) .0298(11) Uani d . C
O12 1 .5369(3) .2784(4) .51407(14) .0598(12) Uani d . O
O22 1 .5741(2) .3975(3) .43853(13) .0445(9) Uani d . O
O32 1 .6285(2) .2701(3) .39784(13) .0483(10) Uani d . O
C22 1 .5686(3) .2338(4) .4735(2) .0382(12) Uani d . C
C32 1 .5751(4) .1314(5) .4802(3) .081(2) Uani d . C
H32 1 .5945(4) .0828(5) .4582(3) .122 Uiso calc R H
C42 1 .5451(6) .1146(7) .5299(4) .121(4) Uani d . C
H42 1 .5419(6) .0513(7) .5463(4) .181 Uiso calc R H
C52 1 .5232(5) .2033(9) .5478(3) .100(3) Uani d . C
H52 1 .5014(5) .2131(9) .5790(3) .150 Uiso calc R H
C62 1 .5921(3) .3038(4) .4339(2) .0308(11) Uani d . C
O13 1 .1464(2) .6574(3) .70908(13) .0447(10) Uani d . O
O23 1 .1515(2) .8533(3) .67355(12) .0368(8) Uani d . O
O33 1 .0912(3) .9102(4) .7397(2) .090(2) Uani d . O
C23 1 .1159(3) .7349(4) .7359(2) .0408(13) Uani d . C
C33 1 .0841(4) .6979(5) .7774(2) .064(2) Uani d . C
H33 1 .0606(4) .7358(5) .8023(2) .096 Uiso calc R H
C43 1 .0935(4) .5889(5) .7759(2) .060(2) Uani d . C
H43 1 .0764(4) .5412(5) .7992(2) .090 Uiso calc R H
C53 1 .1309(4) .5690(4) .7351(2) .0489(15) Uani d . C
H53 1 .1451(4) .5032(4) .7251(2) .073 Uiso calc R H
C63 1 .1194(3) .8398(4) .7148(2) .0429(14) Uani d . C
O14 1 .0573(2) .1936(3) .79627(13) .0527(11) Uani d . O
O24 1 .0984(2) .1239(2) .70602(12) .0347(8) Uani d . O
O34 1 .1606(2) .2690(3) .69148(13) .0453(9) Uani d . O
C24 1 .1064(3) .2492(4) .7693(2) .0332(11) Uani d . C
C34 1 .1321(3) .3256(4) .7986(2) .0458(14) Uani d . C
H34 1 .1671(3) .3743(4) .7896(2) .069 Uiso calc R H
C44 1 .0964(4) .3188(5) .8450(2) .056(2) Uani d . C
H44 1 .1031(4) .3624(5) .8725(2) .084 Uiso calc R H
C54 1 .0518(4) .2394(5) .8424(2) .065(2) Uani d . C
H54 1 .0210(4) .2177(5) .8681(2) .097 Uiso calc R H
C64 1 .1226(3) .2126(4) .7184(2) .0313(11) Uani d . C
O15 1 .2904(2) .2003(3) .7410(2) .0553(11) Uani d . O
O25 1 .3307(2) .3706(3) .68799(12) .0407(9) Uani d . O
O35 1 .4162(2) .4028(3) .7454(2) .0526(11) Uani d . O
C25 1 .3357(3) .2724(4) .7625(2) .0372(12) Uani d . C
C35 1 .3459(4) .2517(5) .8120(2) .063(2) Uani d . C
H35 1 .3737(4) .2889(5) .8352(2) .094 Uiso calc R H
C45 1 .3037(4) .1588(5) .8210(3) .065(2) Uani d . C
H45 1 .2993(4) .1247(5) .8517(3) .098 Uiso calc R H
C55 1 .2729(4) .1310(5) .7779(3) .069(2) Uani d . C
H55 1 .2436(4) .0730(5) .7734(3) .103 Uiso calc R H
C65 1 .3632(3) .3555(4) .7300(2) .0351(12) Uani d . C
O16 1 .3845(2) .1718(2) .65324(14) .0401(9) Uani d . O
O26 1 .2505(2) .0830(2) .64332(12) .0320(8) Uani d . O
O36 1 .3017(2) -.0723(3) .6449(2) .0618(13) Uani d . O
C26 1 .3772(3) .0679(4) .6589(2) .0343(11) Uani d . C
C36 1 .4376(3) .0279(5) .6773(3) .061(2) Uani d . C
H36 1 .4457(3) -.0412(5) .6850(3) .092 Uiso calc R H
C46 1 .4884(3) .1101(5) .6831(3) .063(2) Uani d . C
H46 1 .5364(3) .1054(5) .6946(3) .095 Uiso calc R H
C56 1 .4534(3) .1948(5) .6689(2) .0474(14) Uani d . C
H56 1 .4734(3) .2609(5) .6695(2) .071 Uiso calc R H
C66 1 .3046(3) .0233(4) .6483(2) .0353(11) Uani d . C
O17 1 .1256(2) .6740(2) .59829(13) .0359(8) Uani d . O
O27 1 .2551(2) .5858(2) .61458(13) .0352(8) Uani d . O
O37 1 .2028(2) .4320(3) .6258(2) .0547(11) Uani d . O
C27 1 .1274(3) .5701(3) .6098(2) .0305(10) Uani d . C
C37 1 .0593(3) .5352(4) .6160(2) .0481(14) Uani d . C
H37 1 .0457(3) .4680(4) .6240(2) .072 Uiso calc R H
C47 1 .0113(4) .6200(5) .6080(2) .056(2) Uani d . C
H47 1 -.0395(4) .6194(5) .6098(2) .083 Uiso calc R H
C57 1 .0537(3) .7008(5) .5976(2) .0480(14) Uani d . C
H57 1 .0363(3) .7668(5) .5908(2) .072 Uiso calc R H
C67 1 .1998(3) .5264(4) .6168(2) .0334(11) Uani d . C
O18 1 .2447(2) .7446(3) .52281(13) .0390(9) Uani d . O
O28 1 .1796(2) .8975(2) .57282(11) .0324(8) Uani d . O
O38 1 .1204(2) .9499(3) .50323(12) .0404(9) Uani d . O
C28 1 .2007(3) .8125(4) .4969(2) .0331(11) Uani d . C
C38 1 .2012(4) .7903(5) .4477(2) .063(2) Uani d . C
H38 1 .1761(4) .8251(5) .4222(2) .094 Uiso calc R H
C48 1 .2484(4) .7019(5) .4420(2) .069(2) Uani d . C
H48 1 .2596(4) .6683(5) .4120(2) .104 Uiso calc R H
C58 1 .2722(3) .6783(4) .4873(2) .0491(15) Uani d . C
H58 1 .3037(3) .6237(4) .4944(2) .074 Uiso calc R H
C68 1 .1638(3) .8917(3) .5262(2) .0295(10) Uani d . C
O19 1 .1818(2) .3345(3) .5309(2) .0543(11) Uani d . O
O29 1 .1397(2) .1707(3) .58567(13) .0431(9) Uani d . O
O39 1 .0366(2) .1563(3) .5389(2) .0514(10) Uani d . O
C29 1 .1111(3) .3006(4) .5277(2) .0376(12) Uani d . C
C39 1 .0693(4) .3689(5) .5026(2) .058(2) Uani d . C
H39 1 .0194(4) .3644(5) .4957(2) .087 Uiso calc R H
C49 1 .1190(5) .4516(5) .4888(3) .069(2) Uani d . C
H49 1 .1070(5) .5112(5) .4711(3) .103 Uiso calc R H
C59 1 .1837(5) .4265(5) .5061(3) .068(2) Uani d . C
H59 1 .2257(5) .4662(5) .5019(3) .103 Uiso calc R H
C69 1 .0947(3) .2012(4) .5526(2) .0349(12) Uani d . C
O110 1 .3064(2) .1810(2) .54956(12) .0402(9) Uani d . O
O210 1 .3446(2) .3671(2) .58184(11) .0353(8) Uani d . O
O310 1 .3939(2) .4065(3) .50758(12) .0394(9) Uani d . O
C210 1 .3436(3) .2444(4) .5171(2) .0306(11) Uani d . C
C310 1 .3554(4) .1957(5) .4734(2) .052(2) Uani d . C
H310 1 .3790(4) .2223(5) .4453(2) .078 Uiso calc R H
C410 1 .3247(4) .0955(5) .4784(2) .064(2) Uani d . C
H410 1 .3249(4) .0433(5) .4544(2) .096 Uiso calc R H
C510 1 .2957(4) .0908(4) .5244(2) .056(2) Uani d . C
H510 1 .2714(4) .0337(4) .5374(2) .084 Uiso calc R H
C610 1 .3631(3) .3469(4) .5370(2) .0304(10) Uani d . C
O111 1 .1134(3) .1475(4) .4241(2) .0771(15) Uani d . O
O211 1 -.0126(2) .0493(3) .41447(12) .0388(9) Uani d . O
O311 1 .0074(2) .0028(3) .33763(13) .0572(12) Uani d . O
C211 1 .1013(3) .0894(4) .3810(2) .0459(14) Uani d . C
C311 1 .1577(5) .0954(7) .3504(3) .086(2) Uani d . C
H311 1 .1623(5) .0640(7) .3191(3) .129 Uiso calc R H
C411 1 .2110(4) .1606(7) .3754(3) .086(3) Uani d . C
H411 1 .2567(4) .1798(7) .3632(3) .129 Uiso calc R H
C511 1 .1818(5) .1873(8) .4187(4) .102(3) Uani d . C
H511 1 .2051(5) .2284(8) .4427(4) .153 Uiso calc R H
C611 1 .0276(3) .0439(4) .3770(2) .0326(11) Uani d . C
O112 1 .3568(2) .5420(4) .81767(13) .0543(11) Uani d . O
O212 1 .4992(2) .4983(3) .84106(11) .0372(8) Uani d . O
O312 1 .4670(2) .4535(3) .91826(12) .0406(9) Uani d . O
C212 1 .3765(3) .5191(4) .8660(2) .0343(11) Uani d . C
C312 1 .3185(3) .5311(3) .8960(2) .0492(14) Uani d . C
H312 1 .3176(3) .5208(3) .9307(2) .074 Uiso calc R H
C412 1 .2590(3) .5624(3) .8652(2) .063(2) Uani d R C
H412 1 .2116(3) .5770(3) .8756(2) .095 Uiso calc R H
C512 1 .2849(4) .5666(6) .8184(3) .064(2) Uani d . C
H512 1 .2572(4) .5840(6) .7901(3) .096 Uiso calc R H
C612 1 .4528(3) .4890(4) .8759(2) .0316(10) Uani d . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O29 Ca1 O23 . 1_545 162.30(13) yes
O29 Ca1 O24 . . 88.37(13) yes
O23 Ca1 O24 1_545 . 101.10(12) yes
O29 Ca1 O26 . . 70.59(12) yes
O23 Ca1 O26 1_545 . 95.08(12) yes
O24 Ca1 O26 . . 85.39(12) yes
O29 Ca1 O28 . 1_545 97.96(13) yes
O23 Ca1 O28 1_545 1_545 69.82(11) yes
O24 Ca1 O28 . 1_545 166.43(12) yes
O26 Ca1 O28 . 1_545 85.43(12) yes
O29 Ca1 O311 . 3_556 110.08(14) yes
O23 Ca1 O311 1_545 3_556 87.45(14) yes
O24 Ca1 O311 . 3_556 67.44(12) yes
O26 Ca1 O311 . 3_556 152.65(12) yes
O28 Ca1 O311 1_545 3_556 120.66(12) yes
O29 Ca1 O211 . 3_556 95.76(13) yes
O23 Ca1 O211 1_545 3_556 93.98(12) yes
O24 Ca1 O211 . 3_556 113.98(12) yes
O26 Ca1 O211 . 3_556 156.52(11) yes
O28 Ca1 O211 1_545 3_556 77.47(12) yes
O311 Ca1 O211 3_556 3_556 49.39(11) yes
O37 Ca2 O34 . . 76.44(14) yes
O37 Ca2 O26 . . 156.66(14) yes
O34 Ca2 O26 . . 84.63(12) yes
O37 Ca2 O25 . . 76.90(14) yes
O34 Ca2 O25 . . 90.19(14) yes
O26 Ca2 O25 . . 117.18(12) yes
O37 Ca2 O210 . . 76.27(14) yes
O34 Ca2 O210 . . 148.98(12) yes
O26 Ca2 O210 . . 125.12(12) yes
O25 Ca2 O210 . . 69.45(12) yes
O37 Ca2 O110 . . 119.29(13) yes
O34 Ca2 O110 . . 147.37(13) yes
O26 Ca2 O110 . . 71.49(11) yes
O25 Ca2 O110 . . 120.20(13) yes
O210 Ca2 O110 . . 61.67(11) yes
O37 Ca2 O29 . . 96.57(14) yes
O34 Ca2 O29 . . 76.42(13) yes
O26 Ca2 O29 . . 65.36(11) yes
O25 Ca2 O29 . . 166.24(12) yes
O210 Ca2 O29 . . 121.24(12) yes
O110 Ca2 O29 . . 73.56(12) yes
O37 Ca2 O16 . . 139.80(14) yes
O34 Ca2 O16 . . 119.13(13) yes
O26 Ca2 O16 . . 62.12(11) yes
O25 Ca2 O16 . . 66.91(12) yes
O210 Ca2 O16 . . 75.15(12) yes
O110 Ca2 O16 . . 68.99(12) yes
O29 Ca2 O16 . . 122.39(11) yes
O37 Ca2 O19 . . 62.01(13) yes
O34 Ca2 O19 . . 107.73(14) yes
O26 Ca2 O19 . . 112.54(11) yes
O25 Ca2 O19 . . 128.36(11) yes
O210 Ca2 O19 . . 71.41(12) yes
O110 Ca2 O19 . . 64.15(12) yes
O29 Ca2 O19 . . 55.19(11) yes
O16 Ca2 O19 . . 131.18(12) yes
O37 Ca2 O15 . . 114.21(14) yes
O34 Ca2 O15 . . 61.19(14) yes
O26 Ca2 O15 . . 66.31(11) yes
O25 Ca2 O15 . . 56.99(11) yes
O210 Ca2 O15 . . 118.88(12) yes
O110 Ca2 O15 . . 123.66(13) yes
O29 Ca2 O15 . . 117.02(11) yes
O16 Ca2 O15 . . 59.07(12) yes
O19 Ca2 O15 . . 168.74(12) yes
O36 Ca3 O31 1_565 . 81.3(2) yes
O36 Ca3 O32 1_565 3_666 82.1(2) yes
O31 Ca3 O32 . 3_666 78.14(13) yes
O36 Ca3 O23 1_565 . 79.42(15) yes
O31 Ca3 O23 . . 87.72(13) yes
O32 Ca3 O23 3_666 . 158.22(13) yes
O36 Ca3 O27 1_565 . 151.73(14) yes
O31 Ca3 O27 . . 81.96(13) yes
O32 Ca3 O27 3_666 . 72.22(13) yes
O23 Ca3 O27 . . 122.47(13) yes
O36 Ca3 O28 1_565 . 75.93(13) yes
O31 Ca3 O28 . . 149.79(12) yes
O32 Ca3 O28 3_666 . 117.42(13) yes
O23 Ca3 O28 . . 68.88(11) yes
O27 Ca3 O28 . . 126.40(12) yes
O36 Ca3 O17 1_565 . 145.82(13) yes
O31 Ca3 O17 . . 118.83(13) yes
O32 Ca3 O17 3_666 . 126.82(12) yes
O23 Ca3 O17 . . 74.56(12) yes
O27 Ca3 O17 . . 62.40(11) yes
O28 Ca3 O17 . . 74.25(11) yes
O36 Ca3 O18 1_565 . 109.22(15) yes
O31 Ca3 O18 . . 148.03(12) yes
O32 Ca3 O18 3_666 . 73.79(12) yes
O23 Ca3 O18 . . 123.42(12) yes
O27 Ca3 O18 . . 75.20(11) yes
O28 Ca3 O18 . . 60.42(10) yes
O17 Ca3 O18 . . 69.24(11) yes
Ca1 Ca3 Ca4 1_565 . 174.25(3) no
O21 Ca4 O27 . . 96.13(12) yes
O21 Ca4 O210 . . 161.51(12) yes
O27 Ca4 O210 . . 89.34(13) yes
O21 Ca4 O212 . 2_656 71.00(11) yes
O27 Ca4 O212 . 2_656 161.73(12) yes
O210 Ca4 O212 . 2_656 106.97(12) yes
O21 Ca4 O25 . . 90.73(13) yes
O27 Ca4 O25 . . 97.85(13) yes
O210 Ca4 O25 . . 71.00(12) yes
O212 Ca4 O25 2_656 . 95.29(12) yes
O21 Ca4 O22 . 3_666 108.01(13) yes
O27 Ca4 O22 . 3_666 89.92(13) yes
O210 Ca4 O22 . 3_666 89.60(12) yes
O212 Ca4 O22 2_656 3_666 82.20(13) yes
O25 Ca4 O22 . 3_666 158.89(12) yes
O21 Ca4 O32 . 3_666 72.55(11) yes
O27 Ca4 O32 . 3_666 63.66(11) yes
O210 Ca4 O32 . 3_666 125.34(11) yes
O212 Ca4 O32 2_656 3_666 99.37(12) yes
O25 Ca4 O32 . 3_666 152.56(12) yes
O22 Ca4 O32 3_666 3_666 47.42(11) yes
Ca6 Ca4 Ca2 . . 114.98(3) no
O33 Ca5 O33 1_545 2_546 93.9(3) yes
O33 Ca5 O311 1_545 3_556 77.9(2) yes
O33 Ca5 O311 2_546 3_556 87.1(2) yes
O311 Ca5 O311 4_556 3_556 158.0(2) no
O33 Ca5 O24 1_545 2_556 156.45(13) yes
O33 Ca5 O24 2_546 2_556 75.2(2) no
O311 Ca5 O24 4_556 2_556 70.37(12) yes
O311 Ca5 O24 3_556 2_556 121.38(14) no
O33 Ca5 O24 1_545 . 75.2(2) yes
O33 Ca5 O24 2_546 . 156.45(13) no
O311 Ca5 O24 4_556 . 121.38(14) yes
O311 Ca5 O24 3_556 . 70.37(13) no
O24 Ca5 O24 2_556 . 122.0(2) no
O33 Ca5 O14 1_545 . 108.2(2) yes
O33 Ca5 O14 2_546 . 140.37(13) no
O311 Ca5 O14 4_556 . 71.07(14) yes
O311 Ca5 O14 3_556 . 128.83(13) no
O24 Ca5 O14 . . 63.09(11) yes
O24 Ca5 O14 . 2_556 71.59(13) no
O14 Ca5 O14 . 2_556 75.1(2) no
O35 Ca6 O35 2_656 . 83.4(2) yes
O35 Ca6 O21 . 2_656 149.81(13) no
O35 Ca6 O21 . . 77.61(14) yes
O21 Ca6 O21 2_656 . 128.4(2) no
O35 Ca6 O212 2_656 . 79.03(14) no
O35 Ca6 O212 . . 84.10(13) yes
O21 Ca6 O212 . 2_656 69.46(11) no
O21 Ca6 O212 . . 121.45(12) yes
O212 Ca6 O212 2_656 . 157.4(2) no
O35 Ca6 O11 . . 114.77(14) yes
O35 Ca6 O11 . 2_656 147.79(13) no
O21 Ca6 O11 . . 62.40(11) yes
O21 Ca6 O11 . 2_656 74.09(12) no
O212 Ca6 O11 2_656 . 124.00(11) no
O212 Ca6 O11 . . 76.91(12) yes
O11 Ca6 O11 . 2_656 64.2(2) no
O38 Ca7 O38 1_545 3_566 179.9960(10) no
O38 Ca7 O211 1_545 . 101.47(13) yes
O38 Ca7 O211 3_566 . 78.53(13) no
O211 Ca7 O211 3_556 . 180.0 no
O38 Ca7 O39 1_545 . 87.61(14) yes
O38 Ca7 O39 3_566 . 92.39(14) no
O211 Ca7 O39 3_556 . 77.74(13) no
O211 Ca7 O39 . . 102.26(13) yes
O39 Ca7 O39 . 3_556 180.0 no
O310 Ca8 O310 3_666 . 180.0 no
O310 Ca8 O312 . 2_656 89.72(13) yes
O310 Ca8 O312 . 4_565 90.28(13) no
O312 Ca8 O312 2_656 4_565 180.0 no
O310 Ca8 O22 . 3_666 76.28(13) no
O310 Ca8 O22 . . 103.72(13) yes
O312 Ca8 O22 2_656 . 109.36(12) yes
O312 Ca8 O22 4_565 . 70.64(12) no
O22 Ca8 O22 3_666 . 180.0 yes
O310 Ca8 O12 . . 70.72(13) yes
O310 Ca8 O12 . 3_666 109.28(13) no
O312 Ca8 O12 2_656 . 64.89(11) yes
O312 Ca8 O12 4_565 . 115.11(11) no
O22 Ca8 O12 3_666 . 123.58(11) no
O22 Ca8 O12 . . 56.42(11) yes
O12 Ca8 O12 . 3_666 180.0 no
Ca4 Ca8 Ca4 . 3_666 180.0 no
C51 O11 C21 . . 107.7(4) no
C51 O11 Ca6 . . 137.6(4) no
C21 O11 Ca6 . . 114.7(3) no
C61 O21 Ca4 . . 127.4(3) no
C61 O21 Ca6 . . 128.1(3) no
Ca4 O21 Ca6 . . 104.47(13) no
C61 O31 Ca3 . . 142.2(3) no
C31 C21 O11 . . 109.2(5) no
C31 C21 C61 . . 133.0(5) no
O11 C21 C61 . . 117.8(4) no
C21 C31 C41 . . 106.0(5) no
C51 C41 C31 . . 108.1(5) no
C41 C51 O11 . . 109.1(5) no
O31 C61 O21 . . 126.2(4) no
O31 C61 C21 . . 117.0(4) no
O21 C61 C21 . . 116.7(4) no
C52 O12 C22 . . 107.5(6) no
C52 O12 Ca8 . . 137.6(5) no
C22 O12 Ca8 . . 114.2(3) no
C62 O22 Ca8 . . 135.5(3) no
Ca4 O22 Ca8 3_666 . 118.83(14) no
Ca3 O32 Ca4 3_666 3_666 98.21(13) no
C32 C22 O12 . . 110.7(6) no
C32 C22 C62 . . 133.3(6) no
O12 C22 C62 . . 115.9(4) no
C22 C32 C42 . . 103.7(7) no
C52 C42 C32 . . 108.4(7) no
C42 C52 O12 . . 109.7(7) no
O32 C62 O22 . . 123.4(5) no
O32 C62 C22 . . 119.8(4) no
O22 C62 C22 . . 116.8(4) no
C23 O13 C53 . . 105.6(4) no
C63 O23 Ca3 . . 137.3(3) no
Ca3 O23 Ca1 . 1_565 107.18(13) no
C33 C23 O13 . . 110.5(5) no
C33 C23 C63 . . 131.6(5) no
O13 C23 C63 . . 117.8(4) no
C23 C33 C43 . . 106.2(5) no
C53 C43 C33 . . 106.4(5) no
C43 C53 O13 . . 111.3(5) no
O33 C63 O23 . . 124.0(5) no
O33 C63 C23 . . 117.2(5) no
O23 C63 C23 . . 118.8(4) no
C24 O14 C54 . . 107.2(4) no
C24 O14 Ca5 . . 115.9(3) no
C54 O14 Ca5 . . 136.9(4) no
C64 O24 Ca1 . . 130.0(3) no
C64 O24 Ca5 . . 124.6(3) no
Ca1 O24 Ca5 . . 105.14(13) no
C64 O34 Ca2 . . 143.7(3) no
C34 C24 O14 . . 108.4(5) no
C34 C24 C64 . . 134.6(5) no
O14 C24 C64 . . 116.9(4) no
C24 C34 C44 . . 107.5(5) no
C54 C44 C34 . . 107.2(5) no
C44 C54 O14 . . 109.8(5) no
O34 C64 O24 . . 125.4(4) no
O34 C64 C24 . . 117.3(4) no
O24 C64 C24 . . 117.3(4) no
C55 O15 C25 . . 107.0(5) no
C55 O15 Ca2 . . 143.3(4) no
C25 O15 Ca2 . . 109.1(3) no
C65 O25 Ca4 . . 118.1(3) no
C65 O25 Ca2 . . 136.0(3) no
Ca4 O25 Ca2 . . 103.88(13) no
C65 O35 Ca6 . . 157.3(4) no
C35 C25 O15 . . 110.4(5) no
C35 C25 C65 . . 132.1(6) no
O15 C25 C65 . . 117.5(4) no
C25 C35 C45 . . 104.8(6) no
C55 C45 C35 . . 108.0(6) no
C45 C55 O15 . . 109.9(6) no
O35 C65 O25 . . 125.6(5) no
O35 C65 C25 . . 116.6(5) no
O25 C65 C25 . . 117.8(5) no
C56 O16 C26 . . 106.0(4) no
C56 O16 Ca2 . . 140.2(3) no
C26 O16 Ca2 . . 112.5(3) no
C66 O26 Ca2 . . 128.1(3) no
C66 O26 Ca1 . . 121.7(3) no
Ca2 O26 Ca1 . . 109.82(13) no
C36 C26 O16 . . 110.4(5) no
C36 C26 C66 . . 132.2(5) no
O16 C26 C66 . . 117.1(5) no
C26 C36 C46 . . 107.0(6) no
C56 C46 C36 . . 106.1(5) no
C46 C56 O16 . . 110.4(5) no
O36 C66 O26 . . 124.8(5) no
O36 C66 C26 . . 116.3(5) no
O26 C66 C26 . . 118.9(4) no
C57 O17 C27 . . 105.9(4) no
C57 O17 Ca3 . . 133.7(3) no
C27 O17 Ca3 . . 112.3(3) no
C67 O27 Ca4 . . 117.7(3) no
C67 O27 Ca3 . . 123.6(3) no
Ca4 O27 Ca3 . . 113.55(14) no
C67 O37 Ca2 . . 158.6(4) no
C37 C27 O17 . . 109.6(5) no
C37 C27 C67 . . 134.7(5) no
O17 C27 C67 . . 115.4(4) no
C27 C37 C47 . . 107.1(5) no
C57 C47 C37 . . 106.3(6) no
C47 C57 O17 . . 111.1(5) no
O37 C67 O27 . . 124.7(5) no
O37 C67 C27 . . 116.4(5) no
O27 C67 C27 . . 118.9(4) no
O37 C67 Ca4 . . 83.1(3) no
O27 C67 Ca4 . . 41.7(2) no
C27 C67 Ca4 . . 160.0(3) no
C58 O18 C28 . . 105.9(4) no
C58 O18 Ca3 . . 138.8(3) no
C28 O18 Ca3 . . 115.2(3) no
C68 O28 Ca3 . . 128.9(3) no
Ca1 O28 Ca3 1_565 . 103.80(12) no
C38 C28 O18 . . 110.1(4) no
C38 C28 C68 . . 132.7(5) no
O18 C28 C68 . . 117.2(4) no
C28 C38 C48 . . 106.3(5) no
C58 C48 C38 . . 106.5(5) no
C48 C58 O18 . . 111.2(5) no
O38 C68 O28 . . 125.3(4) no
O38 C68 C28 . . 117.4(4) no
O28 C68 C28 . . 117.2(4) no
C59 O19 C29 . . 106.2(5) no
C59 O19 Ca2 . . 130.6(4) no
C29 O19 Ca2 . . 110.5(3) no
C69 O29 Ca1 . . 124.6(3) no
C69 O29 Ca2 . . 130.9(3) no
Ca1 O29 Ca2 . . 103.49(13) no
C69 O39 Ca7 . . 138.9(4) no
C39 C29 O19 . . 110.6(5) no
C39 C29 C69 . . 132.9(6) no
O19 C29 C69 . . 116.5(5) no
C29 C39 C49 . . 104.9(6) no
C59 C49 C39 . . 107.1(6) no
C49 C59 O19 . . 111.1(6) no
O29 C69 O39 . . 126.7(5) no
O29 C69 C29 . . 116.9(5) no
O39 C69 C29 . . 116.4(5) no
C510 O110 C210 . . 106.0(4) no
C510 O110 Ca2 . . 135.8(3) no
C210 O110 Ca2 . . 116.6(3) no
C610 O210 Ca4 . . 130.6(3) no
C610 O210 Ca2 . . 125.2(3) no
Ca4 O210 Ca2 . . 103.71(12) no
C610 O310 Ca8 . . 140.6(3) no
C310 C210 O110 . . 110.2(4) no
C310 C210 C610 . . 134.1(5) no
O110 C210 C610 . . 115.7(4) no
C210 C310 C410 . . 106.5(5) no
C510 C410 C310 . . 106.7(5) no
C410 C510 O110 . . 110.7(5) no
O310 C610 O210 . . 126.2(4) no
O310 C610 C210 . . 116.5(4) no
O210 C610 C210 . . 117.3(4) no
C511 O111 C211 . . 105.2(6) no
C611 O211 Ca7 . . 134.3(3) no
Ca7 O211 Ca1 . 3_556 117.05(14) no
Ca5 O311 Ca1 3_556 3_556 102.88(15) no
C311 C211 O111 . . 110.7(6) no
C311 C211 C611 . . 134.2(6) no
O111 C211 C611 . . 114.8(5) no
C211 C311 C411 . . 106.3(7) no
C511 C411 C311 . . 106.0(7) no
C411 C511 O111 . . 111.7(7) no
O311 C611 O211 . . 122.1(5) no
O311 C611 C211 . . 120.3(5) no
O211 C611 C211 . . 117.7(4) no
C512 O112 C212 . . 106.7(4) no
C612 O212 Ca6 . . 138.1(3) no
Ca4 O212 Ca6 2_656 . 103.36(12) no
C312 C212 O112 . . 109.3(5) no
C312 C212 C612 . . 132.7(4) no
O112 C212 C612 . . 118.0(4) no
C212 C312 C412 . . 107.4(3) no
C512 C412 C312 . . 105.8(4) no
C412 C512 O112 . . 110.8(5) no
O312 C612 O212 . . 124.2(5) no
O312 C612 C212 . . 116.9(4) no
O212 C612 C212 . . 118.9(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 O29 . 2.368(4) yes
Ca1 O23 1_545 2.420(3) yes
Ca1 O24 . 2.424(3) yes
Ca1 O26 . 2.429(3) yes
Ca1 O28 1_545 2.443(3) yes
Ca1 O311 3_556 2.583(4) yes
Ca1 O211 3_556 2.583(4) yes
Ca1 Ca5 . 3.876(2) no
Ca1 Ca3 1_545 3.892(2) no
Ca1 Ca2 . 3.975(2) no
Ca2 O37 . 2.295(4) yes
Ca2 O34 . 2.305(4) yes
Ca2 O26 . 2.430(3) yes
Ca2 O25 . 2.458(4) yes
Ca2 O210 . 2.507(3) yes
Ca2 O110 . 2.659(4) yes
Ca2 O29 . 2.688(4) yes
Ca2 O16 . 2.795(4) yes
Ca2 O19 . 3.068(5) yes
Ca2 O15 . 3.114(5) yes
Ca2 Ca4 . 3.870(2) no
Ca3 O36 1_565 2.291(4) yes
Ca3 O31 . 2.312(4) yes
Ca3 O32 3_666 2.401(4) yes
Ca3 O23 . 2.417(4) yes
Ca3 O27 . 2.434(3) yes
Ca3 O28 . 2.503(3) yes
Ca3 O17 . 2.684(4) yes
Ca3 O18 . 2.778(4) yes
Ca3 Ca1 1_565 3.892(2) no
Ca3 Ca4 . 4.046(2) no
Ca4 O21 . 2.398(3) yes
Ca4 O27 . 2.403(4) yes
Ca4 O210 . 2.414(3) yes
Ca4 O212 2_656 2.425(4) yes
Ca4 O25 . 2.457(4) yes
Ca4 O22 3_666 2.463(4) yes
Ca4 O32 3_666 2.932(4) yes
Ca4 C62 3_666 3.056(5) no
Ca4 Ca6 . 3.835(2) no
Ca5 O33 1_545 2.313(4) yes
Ca5 O33 2_546 2.313(4) no
Ca5 O311 4_556 2.370(4) yes
Ca5 O311 3_556 2.371(4) no
Ca5 O24 2_556 2.457(3) no
Ca5 O24 . 2.457(3) yes
Ca5 O14 . 2.638(4) yes
Ca5 O14 2_556 2.639(4) no
Ca5 Ca1 2_556 3.876(2) no
Ca6 O35 2_656 2.305(4) no
Ca6 O35 . 2.305(4) yes
Ca6 O21 2_656 2.454(3) no
Ca6 O21 . 2.454(3) yes
Ca6 O212 2_656 2.463(3) no
Ca6 O212 . 2.463(3) yes
Ca6 O11 . 2.706(4) yes
Ca6 O11 2_656 2.706(4) no
Ca6 Ca4 2_656 3.835(2) no
Ca7 O38 1_545 2.294(4) yes
Ca7 O38 3_566 2.294(4) no
Ca7 O211 3_556 2.366(4) no
Ca7 O211 . 2.366(4) yes
Ca7 O39 . 2.368(4) yes
Ca7 O39 3_556 2.368(4) no
Ca7 Ca1 3_556 4.222(3) no
Ca8 O310 3_666 2.296(3) no
Ca8 O310 . 2.296(3) yes
Ca8 O312 2_656 2.325(4) yes
Ca8 O312 4_565 2.325(4) no
Ca8 O22 3_666 2.506(4) no
Ca8 O22 . 2.507(4) yes
Ca8 O12 . 2.971(5) yes
Ca8 O12 3_666 2.972(5) no
Ca8 Ca4 3_666 4.278(3) no
C22 C32 . 1.343(8) no
C22 C62 . 1.454(6) no
C32 C42 . 1.447(11) no
C42 C52 . 1.308(13) no
O13 C23 . 1.353(6) no
O13 C53 . 1.368(6) no
O23 C63 . 1.257(6) no
O33 C63 . 1.240(6) no
C23 C33 . 1.337(7) no
C23 C63 . 1.471(7) no
C33 C43 . 1.424(9) no
C43 C53 . 1.308(8) no
O14 C24 . 1.358(6) no
O14 C54 . 1.364(6) no
O24 C64 . 1.272(6) no
O34 C64 . 1.238(6) no
C24 C34 . 1.341(7) no
C24 C64 . 1.462(6) no
C34 C44 . 1.400(8) no
C44 C54 . 1.315(9) no
O15 C55 . 1.369(7) no
O15 C25 . 1.370(6) no
O25 C65 . 1.274(6) no
O35 C65 . 1.214(6) no
C25 C35 . 1.351(7) no
C25 C65 . 1.470(7) no
C35 C45 . 1.449(10) no
C45 C55 . 1.320(10) no
O16 C56 . 1.356(6) no
O16 C26 . 1.361(5) no
O26 C66 . 1.261(6) no
O36 C66 . 1.243(6) no
C26 C36 . 1.309(8) no
C26 C66 . 1.471(7) no
C36 C46 . 1.420(8) no
C46 C56 . 1.323(9) no
O17 C57 . 1.357(6) no
O17 C27 . 1.381(5) no
O27 C67 . 1.270(6) no
O37 C67 . 1.248(6) no
C27 C37 . 1.335(7) no
C27 C67 . 1.449(7) no
C37 C47 . 1.420(9) no
C47 C57 . 1.331(8) no
O18 C58 . 1.373(6) no
O18 C28 . 1.371(5) no
O28 C68 . 1.270(5) no
O38 C68 . 1.249(5) no
C28 C38 . 1.337(7) no
C28 C68 . 1.456(6) no
C38 C48 . 1.441(8) no
C48 C58 . 1.311(8) no
O19 C59 . 1.362(7) no
O19 C29 . 1.366(7) no
O29 C69 . 1.261(6) no
O39 C69 . 1.261(6) no
C29 C39 . 1.341(7) no
C29 C69 . 1.479(7) no
C39 C49 . 1.452(9) no
C49 C59 . 1.305(10) no
O110 C510 . 1.360(6) no
O110 C210 . 1.373(5) no
O210 C610 . 1.265(5) no
O310 C610 . 1.236(5) no
C210 C310 . 1.338(7) no
C210 C610 . 1.473(6) no
C310 C410 . 1.421(8) no
C410 C510 . 1.333(8) no
O111 C511 . 1.359(9) no
O111 C211 . 1.383(7) no
O211 C611 . 1.241(6) no
O311 C611 . 1.226(6) no
C211 C311 . 1.318(9) no
C211 C611 . 1.473(8) no
C311 C411 . 1.445(11) no
C411 C511 . 1.317(11) no
O112 C512 . 1.352(7) no
O112 C212 . 1.361(6) no
O212 C612 . 1.263(5) no
O312 C612 . 1.240(5) no
C212 C312 . 1.337(6) no
C212 C612 . 1.470(7) no
C312 C412 . 1.41 no
C412 C512 . 1.333(8) no
