#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:38:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180089 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/35/7053524.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_7053524
loop_
_publ_author_name
'Langer, Jens'
'Krieck, Sven'
'Görls, Helmar'
'Kreisel, Günter'
'Seidel, Wolfgang'
'Westerhausen, Matthias'
_publ_section_title
;
 Organic heterobimetallic complexes of the alkaline earth metals (Ae = Ca,
 Sr, Ba) with tetrahedral metallate anions of three-valent metals (M = B,
 Al, Ga, and V)
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1667
_journal_paper_doi               10.1039/c0nj00136h
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C24 H48 Ca O6, 2(C24 H20 B), 2(C4 H8 O)'
_chemical_formula_sum            'C80 H104 B2 Ca O8'
_chemical_formula_weight         1255.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.462(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.5626(4)
_cell_length_b                   14.6072(5)
_cell_length_c                   16.9537(5)
_cell_measurement_reflns_used    25235
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.92
_cell_volume                     3610.84(19)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25235
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.1095
_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)+(0.1041P)²+11.1504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2809
_refine_ls_wR_factor_ref         0.2985
_reflns_number_gt                6072
_reflns_number_total             8234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00136h.txt
_cod_data_source_block           FO3484
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'NONE' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3610.8(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7053524
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.5000 0.0000 0.5000 0.0257(3) Uani 1 2 d S . .
O1 O 0.3637(2) 0.0278(2) 0.5253(2) 0.0441(8) Uani 1 1 d . . .
O2 O 0.4199(2) -0.0404(3) 0.36091(19) 0.0499(9) Uani 1 1 d . . .
O3 O 0.4908(2) 0.1536(2) 0.4586(2) 0.0484(8) Uani 1 1 d . . .
C1 C 0.3181(8) 0.1155(8) 0.5221(8) 0.049(3) Uiso 0.423(12) 1 d P A 1
H1A H 0.2765 0.1297 0.4642 0.059 Uiso 0.423(12) 1 calc PR A 1
H1B H 0.3632 0.1657 0.5424 0.059 Uiso 0.423(12) 1 calc PR A 1
C1A C 0.3638(5) 0.0784(6) 0.6055(5) 0.042(2) Uiso 0.577(12) 1 d P A 2
H1AA H 0.3860 0.0384 0.6557 0.050 Uiso 0.577(12) 1 calc PR A 2
H1AB H 0.4016 0.1346 0.6157 0.050 Uiso 0.577(12) 1 calc PR A 2
C2 C 0.2632(4) 0.1005(4) 0.5824(4) 0.0597(14) Uani 1 1 d . . .
H2A H 0.3033 0.0930 0.6419 0.072 Uiso 0.423(12) 1 calc PR A 1
H2B H 0.2171 0.1490 0.5773 0.072 Uiso 0.423(12) 1 calc PR A 1
H2C H 0.2446 0.1517 0.5416 0.072 Uiso 0.577(12) 1 d PR A 2
H2D H 0.2474 0.1154 0.6326 0.072 Uiso 0.577(12) 1 d PR A 2
C3 C 0.2205(4) 0.0111(5) 0.5416(5) 0.0707(17) Uani 1 1 d . A .
H3A H 0.1745 0.0221 0.4850 0.085 Uiso 0.487(16) 1 calc PR B 1
H3B H 0.1904 -0.0207 0.5765 0.085 Uiso 0.487(16) 1 calc PR B 1
H3C H 0.1536 0.0162 0.5113 0.085 Uiso 0.513(16) 1 d PR B 2
H3D H 0.2333 -0.0390 0.5835 0.085 Uiso 0.513(16) 1 d PR B 2
C4 C 0.3015(9) -0.0456(10) 0.5357(9) 0.069(4) Uiso 0.487(16) 1 d P A 1
H4A H 0.3311 -0.0817 0.5876 0.082 Uiso 0.487(16) 1 calc PR B 1
H4B H 0.2817 -0.0874 0.4866 0.082 Uiso 0.487(16) 1 calc PR B 1
C4A C 0.2755(6) -0.0011(7) 0.4818(6) 0.044(3) Uiso 0.513(16) 1 d P A 2
H4AA H 0.2754 -0.0662 0.4654 0.053 Uiso 0.513(16) 1 calc PR B 2
H4AB H 0.2480 0.0360 0.4302 0.053 Uiso 0.513(16) 1 calc PR B 2
C5 C 0.3717(8) -0.1163(8) 0.3212(7) 0.054(3) Uiso 0.508(15) 1 d P A 1
H5A H 0.3285 -0.1361 0.3491 0.065 Uiso 0.508(15) 1 calc PR A 1
H5B H 0.4141 -0.1674 0.3232 0.065 Uiso 0.508(15) 1 calc PR A 1
C5A C 0.3247(7) -0.0662(7) 0.3226(6) 0.047(3) Uiso 0.492(15) 1 d P A 2
H5AA H 0.2832 -0.0152 0.3237 0.056 Uiso 0.492(15) 1 calc PR A 2
H5AB H 0.3099 -0.1205 0.3505 0.056 Uiso 0.492(15) 1 calc PR A 2
C6 C 0.3190(5) -0.0889(5) 0.2299(3) 0.079(2) Uani 1 1 d . . .
H6A H 0.3007 -0.1425 0.1919 0.094 Uiso 0.508(15) 1 calc PR A 1
H6B H 0.2647 -0.0506 0.2243 0.094 Uiso 0.508(15) 1 calc PR A 1
H6C H 0.3270 -0.1553 0.2232 0.094 Uiso 0.492(15) 1 d PR A 2
H6D H 0.2590 -0.0697 0.1888 0.094 Uiso 0.492(15) 1 d PR A 2
C7 C 0.3947(4) -0.0353(5) 0.2168(3) 0.0599(15) Uani 1 1 d . A .
H7A H 0.3736 -0.0024 0.1623 0.072 Uiso 0.50 1 calc PR C 1
H7B H 0.4477 -0.0746 0.2202 0.072 Uiso 0.50 1 calc PR C 1
H7C H 0.3852 0.0318 0.2158 0.072 Uiso 0.50 1 d PR C 2
H7D H 0.4082 -0.0551 0.1665 0.072 Uiso 0.50 1 d PR C 2
C8 C 0.4173(6) 0.0314(6) 0.2921(6) 0.0406(19) Uiso 0.50 1 d P A 1
H8A H 0.3687 0.0778 0.2843 0.049 Uiso 0.50 1 calc PR A 1
H8B H 0.4773 0.0621 0.3038 0.049 Uiso 0.50 1 calc PR A 1
C8A C 0.4665(8) -0.0691(8) 0.3018(7) 0.058(3) Uiso 0.50 1 d P A 2
H8AA H 0.4751 -0.1363 0.3022 0.069 Uiso 0.50 1 calc PR A 2
H8AB H 0.5265 -0.0383 0.3144 0.069 Uiso 0.50 1 calc PR A 2
C9 C 0.4045(7) 0.2095(7) 0.4382(7) 0.049(2) Uiso 0.50 1 d P A 1
H9A H 0.3534 0.1815 0.3918 0.059 Uiso 0.50 1 calc PR A 1
H9B H 0.3859 0.2165 0.4881 0.059 Uiso 0.50 1 calc PR A 1
C10 C 0.4325(8) 0.2997(8) 0.4120(8) 0.048(2) Uiso 0.50 1 d P A 1
H10A H 0.4484 0.3440 0.4591 0.058 Uiso 0.50 1 calc PR A 1
H10B H 0.3820 0.3256 0.3637 0.058 Uiso 0.50 1 calc PR A 1
C11 C 0.5159(7) 0.2797(7) 0.3872(7) 0.052(2) Uiso 0.50 1 d P A 1
H11A H 0.4978 0.2553 0.3292 0.062 Uiso 0.50 1 calc PR A 1
H11B H 0.5544 0.3349 0.3922 0.062 Uiso 0.50 1 calc PR A 1
C12 C 0.5638(7) 0.2089(7) 0.4512(7) 0.051(2) Uiso 0.50 1 d P A 1
H12A H 0.6059 0.1719 0.4319 0.061 Uiso 0.50 1 calc PR A 1
H12B H 0.5992 0.2377 0.5058 0.061 Uiso 0.50 1 calc PR A 1
C9A C 0.4237(7) 0.1770(7) 0.3685(7) 0.051(2) Uiso 0.50 1 d P A 2
H9AA H 0.4539 0.1711 0.3261 0.062 Uiso 0.50 1 calc PR A 2
H9AB H 0.3685 0.1375 0.3521 0.062 Uiso 0.50 1 calc PR A 2
C10A C 0.4004(8) 0.2754(8) 0.3794(8) 0.052(2) Uiso 0.50 1 d P A 2
H10C H 0.3799 0.3083 0.3249 0.062 Uiso 0.50 1 calc PR A 2
H10D H 0.3518 0.2793 0.4045 0.062 Uiso 0.50 1 calc PR A 2
C11A C 0.4881(8) 0.3126(8) 0.4372(7) 0.055(3) Uiso 0.50 1 d P A 2
H11C H 0.4771 0.3623 0.4722 0.066 Uiso 0.50 1 calc PR A 2
H11D H 0.5256 0.3370 0.4053 0.066 Uiso 0.50 1 calc PR A 2
C12A C 0.5364(7) 0.2309(7) 0.4922(7) 0.049(2) Uiso 0.50 1 d P A 2
H12C H 0.6007 0.2269 0.4944 0.059 Uiso 0.50 1 calc PR A 2
H12D H 0.5369 0.2391 0.5503 0.059 Uiso 0.50 1 calc PR A 2
B1 B 0.5054(3) 0.5816(3) 0.2576(3) 0.0300(9) Uani 1 1 d . . .
C13 C 0.6044(3) 0.5622(3) 0.3331(2) 0.0319(8) Uani 1 1 d . . .
C14 C 0.6378(3) 0.6211(3) 0.4032(3) 0.0367(9) Uani 1 1 d . . .
H14A H 0.6021 0.6730 0.4060 0.044 Uiso 1 1 calc R . .
C15 C 0.7210(3) 0.6067(4) 0.4686(3) 0.0437(11) Uani 1 1 d . . .
H15A H 0.7406 0.6484 0.5145 0.052 Uiso 1 1 calc R . .
C16 C 0.7743(3) 0.5334(4) 0.4670(3) 0.0462(11) Uani 1 1 d . . .
H16A H 0.8318 0.5246 0.5107 0.055 Uiso 1 1 calc R . .
C17 C 0.7435(3) 0.4715(4) 0.4007(3) 0.0478(11) Uani 1 1 d . . .
H17A H 0.7789 0.4187 0.4001 0.057 Uiso 1 1 calc R . .
C18 C 0.6605(3) 0.4870(3) 0.3350(3) 0.0394(10) Uani 1 1 d . . .
H18A H 0.6415 0.4445 0.2897 0.047 Uiso 1 1 calc R . .
C19 C 0.5123(3) 0.6734(3) 0.2026(2) 0.0299(8) Uani 1 1 d . . .
C20 C 0.4449(3) 0.6889(3) 0.1231(3) 0.0389(9) Uani 1 1 d . . .
H20A H 0.3964 0.6459 0.1022 0.047 Uiso 1 1 calc R . .
C21 C 0.4465(3) 0.7648(3) 0.0739(3) 0.0461(11) Uani 1 1 d . . .
H21A H 0.3988 0.7731 0.0211 0.055 Uiso 1 1 calc R . .
C22 C 0.5165(4) 0.8278(3) 0.1009(3) 0.0498(12) Uani 1 1 d . . .
H22A H 0.5184 0.8790 0.0670 0.060 Uiso 1 1 calc R . .
C23 C 0.5841(4) 0.8148(3) 0.1788(3) 0.0474(11) Uani 1 1 d . . .
H23A H 0.6327 0.8577 0.1990 0.057 Uiso 1 1 calc R . .
C24 C 0.5811(3) 0.7387(3) 0.2281(3) 0.0392(9) Uani 1 1 d . . .
H24A H 0.6283 0.7315 0.2813 0.047 Uiso 1 1 calc R . .
C25 C 0.4277(3) 0.5983(3) 0.3021(2) 0.0316(8) Uani 1 1 d . . .
C26 C 0.4312(3) 0.5514(3) 0.3751(3) 0.0397(10) Uani 1 1 d . . .
H26A H 0.4803 0.5099 0.3996 0.048 Uiso 1 1 calc R . .
C27 C 0.3658(3) 0.5625(3) 0.4141(3) 0.0459(11) Uani 1 1 d . . .
H27A H 0.3709 0.5283 0.4632 0.055 Uiso 1 1 calc R . .
C28 C 0.2943(3) 0.6231(3) 0.3811(3) 0.0414(10) Uani 1 1 d . . .
H28A H 0.2505 0.6323 0.4077 0.050 Uiso 1 1 calc R . .
C29 C 0.2877(3) 0.6703(3) 0.3082(3) 0.0441(11) Uani 1 1 d . . .
H29A H 0.2384 0.7118 0.2843 0.053 Uiso 1 1 calc R . .
C30 C 0.3524(3) 0.6575(3) 0.2697(3) 0.0398(10) Uani 1 1 d . . .
H30A H 0.3453 0.6902 0.2194 0.048 Uiso 1 1 calc R . .
C31 C 0.4772(3) 0.4934(3) 0.1937(2) 0.0308(8) Uani 1 1 d . . .
C32 C 0.5176(3) 0.4788(3) 0.1329(3) 0.0375(9) Uani 1 1 d . . .
H32A H 0.5608 0.5224 0.1283 0.045 Uiso 1 1 calc R . .
C33 C 0.4978(3) 0.4037(3) 0.0786(3) 0.0422(10) Uani 1 1 d . . .
H33A H 0.5282 0.3962 0.0393 0.051 Uiso 1 1 calc R . .
C34 C 0.4333(3) 0.3400(3) 0.0827(3) 0.0454(11) Uani 1 1 d . . .
H34A H 0.4176 0.2895 0.0450 0.054 Uiso 1 1 calc R . .
C35 C 0.3926(3) 0.3510(3) 0.1418(3) 0.0444(11) Uani 1 1 d . . .
H35A H 0.3496 0.3068 0.1460 0.053 Uiso 1 1 calc R . .
C36 C 0.4134(3) 0.4266(3) 0.1961(3) 0.0376(9) Uani 1 1 d . . .
H36A H 0.3833 0.4327 0.2358 0.045 Uiso 1 1 calc R . .
O1T O 0.8335(5) 0.7481(6) 0.2651(5) 0.143(3) Uiso 1 1 d . . .
C1T C 0.8457(9) 0.6787(8) 0.3206(8) 0.050(3) Uiso 0.50 1 d P D 1
H1TA H 0.7863 0.6485 0.3128 0.060 Uiso 0.50 1 calc PR D 1
H1TB H 0.8712 0.7022 0.3789 0.060 Uiso 0.50 1 calc PR D 1
C2T C 0.9160(11) 0.6063(11) 0.3039(9) 0.075(4) Uiso 0.50 1 d P D 1
H2TA H 0.9111 0.5436 0.3241 0.090 Uiso 0.50 1 calc PR D 1
H2TB H 0.9805 0.6273 0.3237 0.090 Uiso 0.50 1 calc PR D 1
C3T C 0.8595(6) 0.6215(6) 0.1996(5) 0.0316(16) Uiso 0.50 1 d P D 1
H3TA H 0.9039 0.6295 0.1702 0.038 Uiso 0.50 1 calc PR D 1
H3TB H 0.8211 0.5673 0.1756 0.038 Uiso 0.50 1 calc PR D 1
C4T C 0.8046(8) 0.6990(8) 0.1887(7) 0.061(3) Uiso 0.50 1 d P D 1
H4TA H 0.7394 0.6810 0.1734 0.073 Uiso 0.50 1 calc PR D 1
H4TB H 0.8107 0.7376 0.1429 0.073 Uiso 0.50 1 calc PR D 1
C1TA C 0.8817(13) 0.6669(11) 0.3439(10) 0.082(4) Uiso 0.50 1 d P D 2
H1TC H 0.9460 0.6806 0.3792 0.098 Uiso 0.50 1 calc PR D 2
H1TD H 0.8442 0.6547 0.3793 0.098 Uiso 0.50 1 calc PR D 2
C2TA C 0.8725(14) 0.5904(13) 0.2748(12) 0.098(5) Uiso 0.50 1 d P D 2
H2TC H 0.9058 0.5337 0.2998 0.118 Uiso 0.50 1 calc PR D 2
H2TD H 0.8075 0.5756 0.2426 0.118 Uiso 0.50 1 calc PR D 2
C3TA C 0.9131(9) 0.6348(8) 0.2266(8) 0.060(3) Uiso 0.50 1 d P D 2
H3TC H 0.8943 0.6045 0.1709 0.073 Uiso 0.50 1 calc PR D 2
H3TD H 0.9804 0.6276 0.2532 0.073 Uiso 0.50 1 calc PR D 2
C4TA C 0.8932(11) 0.7270(11) 0.2144(11) 0.090(4) Uiso 0.50 1 d P D 2
H4TC H 0.8604 0.7402 0.1541 0.108 Uiso 0.50 1 calc PR D 2
H4TD H 0.9501 0.7639 0.2343 0.108 Uiso 0.50 1 calc PR D 2
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'
B B 0.0013 0.0007 '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
O2 Ca1 O2 180.0 3_656 .
O2 Ca1 O3 90.91(13) 3_656 .
O2 Ca1 O3 89.09(13) . .
O2 Ca1 O3 89.09(13) 3_656 3_656
O2 Ca1 O3 90.91(13) . 3_656
O3 Ca1 O3 180.00(4) . 3_656
O2 Ca1 O1 88.22(12) 3_656 .
O2 Ca1 O1 91.78(12) . .
O3 Ca1 O1 85.67(12) . .
O3 Ca1 O1 94.33(12) 3_656 .
O2 Ca1 O1 91.78(12) 3_656 3_656
O2 Ca1 O1 88.22(12) . 3_656
O3 Ca1 O1 94.34(12) . 3_656
O3 Ca1 O1 85.66(12) 3_656 3_656
O1 Ca1 O1 180.0 . 3_656
C4A O1 C1 82.4(6) . .
C4A O1 C4 43.8(6) . .
C1 O1 C4 107.9(7) . .
C4A O1 C1A 108.1(5) . .
C1 O1 C1A 57.5(6) . .
C4 O1 C1A 92.3(6) . .
C4A O1 Ca1 130.2(4) . .
C1 O1 Ca1 127.4(5) . .
C4 O1 Ca1 124.2(5) . .
C1A O1 Ca1 121.4(3) . .
C5 O2 C5A 43.2(6) . .
C5 O2 C8A 75.8(7) . .
C5A O2 C8A 106.7(6) . .
C5 O2 C8 108.0(6) . .
C5A O2 C8 94.9(6) . .
C8A O2 C8 64.9(6) . .
C5 O2 Ca1 135.1(5) . .
C5A O2 Ca1 128.6(4) . .
C8A O2 Ca1 122.7(5) . .
C8 O2 Ca1 117.0(4) . .
C12A O3 C12 41.4(6) . .
C12A O3 C9 86.5(6) . .
C12 O3 C9 110.2(6) . .
C12A O3 C9A 107.8(6) . .
C12 O3 C9A 94.1(6) . .
C9 O3 C9A 54.3(6) . .
C12A O3 Ca1 135.0(5) . .
C12 O3 Ca1 126.8(5) . .
C9 O3 Ca1 123.0(4) . .
C9A O3 Ca1 117.0(4) . .
O1 C1 C2 102.9(8) . .
C2 C1A O1 101.1(5) . .
C1A C2 C3 100.5(5) . .
C1A C2 C1 56.2(6) . .
C3 C2 C1 94.3(6) . .
C2 C3 C4 104.8(6) . .
C2 C3 C4A 98.2(5) . .
C4 C3 C4A 40.9(6) . .
O1 C4 C3 101.5(9) . .
O1 C4A C3 106.8(6) . .
O2 C5 C6 107.0(8) . .
O2 C5A C6 101.2(7) . .
C7 C6 C5 96.7(6) . .
C7 C6 C5A 105.4(5) . .
C5 C6 C5A 39.1(5) . .
C6 C7 C8 99.9(5) . .
C6 C7 C8A 92.5(6) . .
C8 C7 C8A 63.5(6) . .
C7 C8 O2 97.7(6) . .
O2 C8A C7 99.9(7) . .
C10 C9 O3 102.4(7) . .
C9 C10 C11 106.1(8) . .
C12 C11 C10 100.8(8) . .
O3 C12 C11 104.1(8) . .
C10A C9A O3 101.3(8) . .
C11A C10A C9A 103.0(9) . .
C10A C11A C12A 105.0(9) . .
O3 C12A C11A 108.6(8) . .
C31 B1 C13 109.9(3) . .
C31 B1 C25 110.3(3) . .
C13 B1 C25 107.7(3) . .
C31 B1 C19 108.6(3) . .
C13 B1 C19 110.5(3) . .
C25 B1 C19 109.8(3) . .
C18 C13 C14 114.6(4) . .
C18 C13 B1 124.1(4) . .
C14 C13 B1 121.3(4) . .
C15 C14 C13 123.0(4) . .
C16 C15 C14 120.4(4) . .
C15 C16 C17 119.2(4) . .
C16 C17 C18 120.0(4) . .
C13 C18 C17 122.8(4) . .
C24 C19 C20 115.1(4) . .
C24 C19 B1 125.1(4) . .
C20 C19 B1 119.7(4) . .
C21 C20 C19 122.5(4) . .
C22 C21 C20 120.7(4) . .
C21 C22 C23 118.3(4) . .
C22 C23 C24 120.4(5) . .
C19 C24 C23 122.9(4) . .
C26 C25 C30 114.5(4) . .
C26 C25 B1 121.6(4) . .
C30 C25 B1 123.9(4) . .
C25 C26 C27 123.5(4) . .
C28 C27 C26 119.8(4) . .
C27 C28 C29 118.7(4) . .
C28 C29 C30 120.7(4) . .
C29 C30 C25 122.8(4) . .
C32 C31 C36 114.8(4) . .
C32 C31 B1 121.3(4) . .
C36 C31 B1 123.8(4) . .
C33 C32 C31 123.6(4) . .
C34 C33 C32 119.4(4) . .
C35 C34 C33 119.0(4) . .
C34 C35 C36 120.9(4) . .
C35 C36 C31 122.2(4) . .
C1T O1T C4T 100.4(9) . .
C1T O1T C4TA 106.2(10) . .
C4T O1T C4TA 55.4(8) . .
C1T O1T C1TA 16.2(8) . .
C4T O1T C1TA 105.8(9) . .
C4TA O1T C1TA 96.4(10) . .
O1T C1T C2T 108.0(10) . .
C1T C2T C3T 87.8(9) . .
C4T C3T C2T 108.4(9) . .
C3T C4T O1T 107.9(9) . .
C2TA C1TA O1T 90.6(11) . .
C3TA C2TA C1TA 99.6(14) . .
C2TA C3TA C4TA 115.3(14) . .
C3TA C4TA O1T 105.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O2 2.325(3) 3_656
Ca1 O2 2.325(3) .
Ca1 O3 2.341(3) .
Ca1 O3 2.341(3) 3_656
Ca1 O1 2.342(3) .
Ca1 O1 2.342(3) 3_656
O1 C4A 1.378(9) .
O1 C1 1.457(12) .
O1 C4 1.497(14) .
O1 C1A 1.547(9) .
O2 C5 1.376(11) .
O2 C5A 1.446(10) .
O2 C8A 1.488(12) .
O2 C8 1.558(10) .
O3 C12A 1.349(11) .
O3 C12 1.434(11) .
O3 C9 1.505(10) .
O3 C9A 1.557(11) .
C1 C2 1.559(13) .
C1A C2 1.510(9) .
C2 C3 1.517(9) .
C3 C4 1.540(14) .
C3 C4A 1.549(11) .
C5 C6 1.531(12) .
C5A C6 1.578(12) .
C6 C7 1.494(9) .
C7 C8 1.545(10) .
C7 C8A 1.564(12) .
C9 C10 1.503(15) .
C10 C11 1.526(15) .
C11 C12 1.496(14) .
C9A C10A 1.509(15) .
C10A C11A 1.479(15) .
C11A C12A 1.540(15) .
B1 C31 1.641(6) .
B1 C13 1.647(6) .
B1 C25 1.652(6) .
B1 C19 1.659(6) .
C13 C18 1.397(6) .
C13 C14 1.412(6) .
C14 C15 1.394(6) .
C15 C16 1.360(7) .
C16 C17 1.391(7) .
C17 C18 1.398(6) .
C19 C24 1.385(6) .
C19 C20 1.406(6) .
C20 C21 1.392(6) .
C21 C22 1.377(7) .
C22 C23 1.384(7) .
C23 C24 1.401(6) .
C25 C26 1.400(6) .
C25 C30 1.405(6) .
C26 C27 1.402(6) .
C27 C28 1.378(7) .
C28 C29 1.387(7) .
C29 C30 1.390(6) .
C31 C32 1.398(6) .
C31 C36 1.403(6) .
C32 C33 1.396(6) .
C33 C34 1.388(7) .
C34 C35 1.369(7) .
C35 C36 1.400(6) .
O1T C1T 1.350(13) .
O1T C4T 1.411(13) .
O1T C4TA 1.503(17) .
O1T C1TA 1.747(18) .
C1T C2T 1.614(19) .
C2T C3T 1.693(17) .
C3T C4T 1.391(14) .
C1TA C2TA 1.59(2) .
C2TA C3TA 1.36(2) .
C3TA C4TA 1.38(2) .
