#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/21/4002172.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_4002172
loop_
_publ_author_name
'Sene, Saad'
'Bégu, Sylvie'
'Gervais, Christel'
'Renaudin, Guillaume'
'Mesbah, Adel'
'Smith, Mark E.'
'Mutin, P. Hubert'
'van der Lee, Arie'
'Nedelec, Jean-Marie'
'Bonhomme, Christian'
'Laurencin, Danielle'
_publ_section_title
;
 Intercalation of Benzoxaborolate Anions in Layered Double Hydroxides:
 Toward Hybrid Formulations for Benzoxaborole Drugs
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1242
_journal_paper_doi               10.1021/cm504181w
_journal_volume                  27
_journal_year                    2015
_chemical_formula_moiety         'C42 H52 B6 Ca3 O20'
_chemical_formula_sum            'C42 H52 B6 Ca3 O20'
_chemical_formula_weight         1061.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                98.105(3)
_cell_angle_beta                 98.045(2)
_cell_angle_gamma                101.478(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4309(3)
_cell_length_b                   14.5330(4)
_cell_length_c                   16.1153(5)
_cell_measurement_reflns_used    11879
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.7394
_cell_measurement_theta_min      2.8989
_cell_volume                     2334.38(12)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.814
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25347
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.800
_diffrn_reflns_theta_min         2.905
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO; Oxford Diffraction'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       plate
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.832
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0290P)²] where P=(1.0000Fo²+0.0000Fc²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7134
_reflns_number_total             8984
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm504181w_si_002.cif
_cod_data_source_block           ss31
_cod_depositor_comments
'Adding full bibliography for 4002171--4002173.cif.'
_cod_database_code               4002172
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ca1 Ca 0.72384(6) 0.39965(4) 0.49938(4) 0.01369(15) Uani 1 1 d . .
Ca2 Ca 0.90985(6) 0.70601(4) 0.49700(4) 0.01467(16) Uani 1 1 d . .
Ca3 Ca 0.70383(6) 0.12866(4) 0.50932(4) 0.01342(15) Uani 1 1 d . .
O1 O 0.7791(2) 0.66149(14) 0.60068(13) 0.0176(5) Uani 1 1 d . .
H25 H 0.7074 0.6624 0.5879 0.026 Uiso 1 1 d R U
O2 O 0.85998(19) 0.07090(14) 0.60532(13) 0.0166(5) Uani 1 1 d . .
H21 H 0.9290 0.0458 0.5999 0.025 Uiso 1 1 d R U
O3 O 0.74134(19) 0.28410(14) 0.60484(12) 0.0140(5) Uani 1 1 d . .
O4 O 0.69426(19) 0.50486(14) 0.62566(13) 0.0183(5) Uani 1 1 d . .
H26 H 0.6882 0.4763 0.6657 0.027 Uiso 1 1 d R U
O5 O 0.6465(2) 0.05716(14) 0.62226(13) 0.0172(5) Uani 1 1 d . .
H40 H 0.5783 0.0383 0.6315 0.026 Uiso 1 1 d R U
O6 O 0.68811(19) 0.23849(14) 0.40845(13) 0.0144(5) Uani 1 1 d . .
O7 O 0.9045(2) 0.33231(14) 0.41435(13) 0.0165(5) Uani 1 1 d . .
H45 H 0.9535 0.3544 0.3806 0.025 Uiso 1 1 d R U
O8 O 0.88633(19) 0.17296(14) 0.43110(12) 0.0149(5) Uani 1 1 d . .
H44 H 0.8832 0.1250 0.3994 0.022 Uiso 1 1 d R U
O9 O 0.7396(2) -0.08438(14) 0.62751(13) 0.0176(5) Uani 1 1 d . .
O10 O 0.48744(19) 0.32649(15) 0.49910(13) 0.0201(5) Uani 1 1 d . .
H51 H 0.4407 0.3423 0.5313 0.030 Uiso 1 1 d R U
H52 H 0.4754 0.2683 0.5037 0.030 Uiso 1 1 d R U
O11 O 0.92774(19) 0.41400(14) 0.60311(12) 0.0152(5) Uani 1 1 d . .
H53 H 0.9182 0.4628 0.6302 0.023 Uiso 1 1 d R U
O12 O 0.8477(2) 0.85500(16) 0.49298(14) 0.0256(6) Uani 1 1 d . .
H37 H 0.8216 0.8754 0.5408 0.038 Uiso 1 1 d R U
H49 H 0.8388 0.8799 0.4555 0.038 Uiso 1 1 d R U
O13 O 0.82641(19) 0.53220(14) 0.43639(13) 0.0157(5) Uani 1 1 d . .
H47 H 0.8923 0.5302 0.4107 0.024 Uiso 1 1 d R U
O14 O 0.6022(2) 0.48424(15) 0.41534(13) 0.0193(5) Uani 1 1 d . .
H30 H 0.5215 0.4846 0.3982 0.029 Uiso 1 1 d R U
O15 O 0.7015(2) 0.64718(15) 0.39559(13) 0.0177(5) Uani 1 1 d . .
O16 O 0.97113(19) 0.26562(14) 0.61231(13) 0.0169(5) Uani 1 1 d . .
H50 H 0.9573 0.2167 0.6273 0.025 Uiso 1 1 d R U
O17 O 0.9283(2) 0.58894(15) 0.68177(13) 0.0180(5) Uani 1 1 d . .
O18 O 0.4725(2) 0.13409(15) 0.50360(13) 0.0168(5) Uani 1 1 d . .
H17 H 0.4157 0.1165 0.4571 0.025 Uiso 1 1 d R U
H32 H 0.5511 0.8921 0.4648 0.025 Uiso 1 1 d R U
O19 O 0.8303(2) -0.02933(15) 0.34957(13) 0.0200(5) Uani 1 1 d . .
O20 O 0.6346(2) -0.00581(15) 0.40389(13) 0.0182(5) Uani 1 1 d . .
C1 C 0.6538(3) 0.6538(2) 0.7947(2) 0.0224(8) Uani 1 1 d . .
H4 H 0.5741 0.6500 0.7589 0.027 Uiso 1 1 calc R U
C2 C 0.8801(3) 0.6408(2) 0.8165(2) 0.0192(7) Uani 1 1 d . .
C3 C 0.6418(3) 0.1817(2) 0.2601(2) 0.0196(7) Uani 1 1 d . .
C4 C 0.6595(3) 0.2879(2) 0.67023(19) 0.0168(7) Uani 1 1 d . .
H1 H 0.6114 0.2243 0.6729 0.020 Uiso 1 1 calc R U
H2 H 0.5958 0.3267 0.6581 0.020 Uiso 1 1 calc R U
C5 C 0.7516(3) 0.3311(2) 0.7531(2) 0.0172(7) Uani 1 1 d . .
C6 C 0.9821(3) 0.3828(2) 0.81389(19) 0.0194(7) Uani 1 1 d . .
H22 H 1.0710 0.3937 0.8081 0.023 Uiso 1 1 calc R U
C7 C 0.8842(3) 0.3500(2) 0.7425(2) 0.0158(7) Uani 1 1 d . .
C8 C 0.7638(3) 0.6354(2) 0.7602(2) 0.0179(7) Uani 1 1 d . .
C9 C 0.7160(3) 0.3482(2) 0.8332(2) 0.0272(8) Uani 1 1 d . .
H28 H 0.6272 0.3367 0.8394 0.033 Uiso 1 1 calc R U
C10 C 0.9845(3) 0.6098(2) 0.7709(2) 0.0202(7) Uani 1 1 d . .
H3 H 1.0644 0.6601 0.7818 0.024 Uiso 1 1 calc R U
H5 H 1.0068 0.5535 0.7898 0.024 Uiso 1 1 calc R U
C11 C 0.8159(4) 0.3827(3) 0.9029(2) 0.0328(9) Uani 1 1 d . .
H41 H 0.7939 0.3949 0.9567 0.039 Uiso 1 1 calc R U
C12 C 0.9482(4) 0.3994(3) 0.8940(2) 0.0307(9) Uani 1 1 d . .
H36 H 1.0143 0.4217 0.9418 0.037 Uiso 1 1 calc R U
C13 C 0.7793(3) 0.1956(2) 0.28166(19) 0.0154(7) Uani 1 1 d . .
C14 C 0.8907(4) 0.6671(2) 0.9036(2) 0.0292(9) Uani 1 1 d . .
H18 H 0.9706 0.6725 0.9398 0.035 Uiso 1 1 calc R U
C15 C 0.7807(4) 0.6850(3) 0.9360(2) 0.0331(9) Uani 1 1 d . .
H33 H 0.7861 0.7022 0.9944 0.040 Uiso 1 1 calc R U
C16 C 0.5814(3) 0.2104(2) 0.33619(19) 0.0194(7) Uani 1 1 d . .
H6 H 0.5395 0.2631 0.3281 0.023 Uiso 1 1 calc R U
H48 H 0.5148 0.1574 0.3449 0.023 Uiso 1 1 calc R U
C19 C 0.8065(3) -0.0562(2) 0.7762(2) 0.0171(7) Uani 1 1 d . .
C20 C 0.8070(3) 0.0345(2) 0.7559(2) 0.0151(7) Uani 1 1 d . .
C21 C 0.7732(3) -0.1308(2) 0.6978(2) 0.0206(7) Uani 1 1 d . .
H15 H 0.8486 -0.1589 0.6904 0.025 Uiso 1 1 calc R U
H16 H 0.6987 -0.1809 0.7020 0.025 Uiso 1 1 calc R U
C22 C 0.6327(3) -0.0813(2) 0.2435(2) 0.0161(7) Uani 1 1 d . .
C23 C 0.6784(3) 0.6044(2) 0.2465(2) 0.0205(8) Uani 1 1 d . .
C24 C 0.8487(3) 0.1672(2) 0.2179(2) 0.0228(8) Uani 1 1 d . .
H8 H 0.9404 0.1748 0.2304 0.027 Uiso 1 1 calc R U
C25 C 0.6887(3) 0.6855(2) 0.3177(2) 0.0204(7) Uani 1 1 d . .
H7 H 0.7656 0.7358 0.3183 0.024 Uiso 1 1 calc R U
H12 H 0.6099 0.7115 0.3109 0.024 Uiso 1 1 calc R U
C26 C 0.4919(3) -0.1417(3) 0.1079(2) 0.0287(8) Uani 1 1 d . .
H11 H 0.4077 -0.1585 0.0747 0.034 Uiso 1 1 calc R U
C27 C 0.7416(3) -0.0930(2) 0.2050(2) 0.0198(7) Uani 1 1 d . .
C28 C 0.5063(3) -0.1074(2) 0.1930(2) 0.0237(8) Uani 1 1 d . .
H39 H 0.4320 -0.1015 0.2173 0.028 Uiso 1 1 calc R U
C29 C 0.7274(4) -0.1270(2) 0.1191(2) 0.0274(8) Uani 1 1 d . .
H38 H 0.8014 -0.1332 0.0944 0.033 Uiso 1 1 calc R U
C30 C 0.8410(3) 0.1121(2) 0.8215(2) 0.0216(8) Uani 1 1 d . .
H43 H 0.8454 0.1732 0.8094 0.026 Uiso 1 1 calc R U
C31 C 0.7818(4) 0.1280(3) 0.1369(2) 0.0306(9) Uani 1 1 d . .
H23 H 0.8289 0.1095 0.0950 0.037 Uiso 1 1 calc R U
C32 C 0.6025(4) -0.1518(3) 0.0706(2) 0.0298(9) Uani 1 1 d . .
H29 H 0.5915 -0.1753 0.0127 0.036 Uiso 1 1 calc R U
C33 C 0.5736(3) 0.1421(2) 0.1787(2) 0.0269(8) Uani 1 1 d . .
H34 H 0.4818 0.1333 0.1660 0.032 Uiso 1 1 calc R U
C34 C 0.8678(3) -0.0613(2) 0.2690(2) 0.0242(8) Uani 1 1 d . .
H13 H 0.9117 -0.1138 0.2732 0.029 Uiso 1 1 calc R U
H31 H 0.9278 -0.0097 0.2524 0.029 Uiso 1 1 calc R U
C35 C 0.6956(3) 0.5221(2) 0.2786(2) 0.0176(7) Uani 1 1 d . .
C36 C 0.6954(3) 0.4414(2) 0.2202(2) 0.0242(8) Uani 1 1 d . .
H9 H 0.7076 0.3858 0.2394 0.029 Uiso 1 1 calc R U
C37 C 0.6627(4) 0.6776(2) 0.8821(2) 0.0309(9) Uani 1 1 d . .
H42 H 0.5886 0.6887 0.9045 0.037 Uiso 1 1 calc R U
C38 C 0.8348(3) -0.0699(3) 0.8596(2) 0.0253(8) Uani 1 1 d . .
H14 H 0.8339 -0.1306 0.8719 0.030 Uiso 1 1 calc R U
C39 C 0.6772(3) 0.4433(3) 0.1335(2) 0.0327(9) Uani 1 1 d . .
H19 H 0.6788 0.3895 0.0953 0.039 Uiso 1 1 calc R U
C40 C 0.8644(4) 0.0083(3) 0.9241(2) 0.0321(9) Uani 1 1 d . .
H27 H 0.8816 0.0002 0.9805 0.039 Uiso 1 1 calc R U
C41 C 0.6585(3) 0.6065(3) 0.1604(2) 0.0309(9) Uani 1 1 d . .
H20 H 0.6463 0.6618 0.1406 0.037 Uiso 1 1 calc R U
C42 C 0.8686(3) 0.0990(3) 0.9052(2) 0.0289(9) Uani 1 1 d . .
H35 H 0.8901 0.1515 0.9489 0.035 Uiso 1 1 calc R U
C43 C 0.6567(3) 0.5248(3) 0.1036(2) 0.0333(9) Uani 1 1 d . .
H24 H 0.6418 0.5248 0.0454 0.040 Uiso 1 1 calc R U
C44 C 0.6455(4) 0.1158(3) 0.1169(2) 0.0343(9) Uani 1 1 d . .
H10 H 0.6019 0.0898 0.0617 0.041 Uiso 1 1 calc R U
B1 B 0.7631(3) 0.0228(2) 0.6547(2) 0.0151(8) Uani 1 1 d . .
B2 B 0.8226(3) 0.2356(3) 0.3802(2) 0.0153(8) Uani 1 1 d . .
B3 B 0.8903(3) 0.3306(3) 0.6438(2) 0.0153(8) Uani 1 1 d . .
B4 B 0.7864(3) 0.5996(3) 0.6659(2) 0.0156(8) Uani 1 1 d . .
B5 B 0.6889(4) -0.0361(2) 0.3392(2) 0.0166(8) Uani 1 1 d . .
B6 B 0.7051(3) 0.5418(3) 0.3792(2) 0.0174(8) Uani 1 1 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'
B B 0.0013 0.0007 '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'
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
O14 Ca1 O13 56.41(7) . .
O14 Ca1 O4 87.84(7) . .
O13 Ca1 O4 93.26(7) . .
O14 Ca1 O11 144.23(7) . .
O13 Ca1 O11 92.40(7) . .
O4 Ca1 O11 75.94(7) . .
O14 Ca1 O10 75.24(7) . .
O13 Ca1 O10 131.61(7) . .
O4 Ca1 O10 82.30(7) . .
O11 Ca1 O10 131.91(7) . .
O14 Ca1 O6 104.13(7) . .
O13 Ca1 O6 114.69(7) . .
O4 Ca1 O6 151.81(7) . .
O11 Ca1 O6 105.02(7) . .
O10 Ca1 O6 76.45(7) . .
O14 Ca1 O3 152.03(7) . .
O13 Ca1 O3 150.02(7) . .
O4 Ca1 O3 82.61(7) . .
O11 Ca1 O3 57.74(6) . .
O10 Ca1 O3 77.46(7) . .
O6 Ca1 O3 74.92(7) . .
O14 Ca1 O7 110.74(7) . .
O13 Ca1 O7 75.06(6) . .
O4 Ca1 O7 145.14(7) . .
O11 Ca1 O7 71.97(6) . .
O10 Ca1 O7 129.99(7) . .
O6 Ca1 O7 53.67(6) . .
O3 Ca1 O7 91.46(6) . .
O14 Ca1 B6 28.05(8) . .
O13 Ca1 B6 29.22(8) . .
O4 Ca1 B6 95.68(9) . .
O11 Ca1 B6 121.29(9) . .
O10 Ca1 B6 102.96(8) . .
O6 Ca1 B6 106.90(9) . .
O3 Ca1 B6 178.18(9) . .
O7 Ca1 B6 89.60(8) . .
O14 Ca1 B3 166.19(9) . .
O13 Ca1 B3 119.87(8) . .
O4 Ca1 B3 78.94(8) . .
O11 Ca1 B3 27.63(8) . .
O10 Ca1 B3 106.55(8) . .
O6 Ca1 B3 89.51(8) . .
O3 Ca1 B3 30.17(8) . .
O7 Ca1 B3 78.95(8) . .
B6 Ca1 B3 148.90(10) . .
O14 Ca1 B2 110.98(8) . .
O13 Ca1 B2 95.87(8) . .
O4 Ca1 B2 161.10(8) . .
O11 Ca1 B2 87.16(8) . .
O10 Ca1 B2 103.56(8) . .
O6 Ca1 B2 27.11(7) . .
O3 Ca1 B2 81.22(8) . .
O7 Ca1 B2 26.63(7) . .
B6 Ca1 B2 100.36(9) . .
B3 Ca1 B2 82.17(9) . .
O14 Ca1 Ca3 134.77(6) . .
O13 Ca1 Ca3 143.79(5) . .
O4 Ca1 Ca3 118.72(5) . .
O11 Ca1 Ca3 80.49(5) . .
O10 Ca1 Ca3 73.31(5) . .
O6 Ca1 Ca3 36.96(5) . .
O3 Ca1 Ca3 37.96(4) . .
O7 Ca1 Ca3 68.95(4) . .
B6 Ca1 Ca3 143.86(7) . .
B3 Ca1 Ca3 57.14(7) . .
B2 Ca1 Ca3 48.64(6) . .
O14 Ca1 H53 130.1 . .
O13 Ca1 H53 86.8 . .
O4 Ca1 H53 59.3 . .
O11 Ca1 H53 17.9 . .
O10 Ca1 H53 128.5 . .
O6 Ca1 H53 122.7 . .
O3 Ca1 H53 65.5 . .
O7 Ca1 H53 86.9 . .
B6 Ca1 H53 113.1 . .
B3 Ca1 H53 38.2 . .
B2 Ca1 H53 104.7 . .
Ca3 Ca1 H53 95.0 . .
O16 Ca2 O1 174.28(8) 2_766 .
O16 Ca2 O12 88.83(7) 2_766 .
O1 Ca2 O12 95.02(8) . .
O16 Ca2 O7 93.58(7) 2_766 2_766
O1 Ca2 O7 87.19(7) . 2_766
O12 Ca2 O7 130.01(8) . 2_766
O16 Ca2 O15 91.52(7) 2_766 .
O1 Ca2 O15 84.84(7) . .
O12 Ca2 O15 82.01(7) . .
O7 Ca2 O15 147.61(7) 2_766 .
O16 Ca2 O8 75.97(7) 2_766 2_766
O1 Ca2 O8 109.06(7) . 2_766
O12 Ca2 O8 75.85(7) . 2_766
O7 Ca2 O8 56.66(6) 2_766 2_766
O15 Ca2 O8 154.64(7) . 2_766
O16 Ca2 O13 93.16(7) 2_766 .
O1 Ca2 O13 81.18(7) . .
O12 Ca2 O13 140.45(8) . .
O7 Ca2 O13 89.31(7) 2_766 .
O15 Ca2 O13 58.46(7) . .
O8 Ca2 O13 142.68(7) 2_766 .
O16 Ca2 B6 91.63(9) 2_766 .
O1 Ca2 B6 83.03(9) . .
O12 Ca2 B6 111.46(9) . .
O7 Ca2 B6 118.35(8) 2_766 .
O15 Ca2 B6 29.45(8) . .
O8 Ca2 B6 165.73(8) 2_766 .
O13 Ca2 B6 29.04(8) . .
O16 Ca2 B2 87.36(8) 2_766 2_766
O1 Ca2 B2 95.91(8) . 2_766
O12 Ca2 B2 102.46(9) . 2_766
O7 Ca2 B2 28.17(8) 2_766 2_766
O15 Ca2 B2 175.36(8) . 2_766
O8 Ca2 B2 28.84(8) 2_766 2_766
O13 Ca2 B2 117.09(8) . 2_766
B6 Ca2 B2 146.04(9) . 2_766
O16 Ca2 O11 47.67(6) 2_766 2_766
O1 Ca2 O11 128.20(7) . 2_766
O12 Ca2 O11 136.46(7) . 2_766
O7 Ca2 O11 65.69(6) 2_766 2_766
O15 Ca2 O11 95.42(6) . 2_766
O8 Ca2 O11 92.22(6) 2_766 2_766
O13 Ca2 O11 56.71(6) . 2_766
B6 Ca2 O11 74.00(8) . 2_766
B2 Ca2 O11 80.50(8) 2_766 2_766
O16 Ca2 Ca3 46.56(5) 2_766 2_766
O1 Ca2 Ca3 138.10(6) . 2_766
O12 Ca2 Ca3 82.97(6) . 2_766
O7 Ca2 Ca3 64.14(5) 2_766 2_766
O15 Ca2 Ca3 135.55(5) . 2_766
O8 Ca2 Ca3 29.81(5) 2_766 2_766
O13 Ca2 Ca3 125.28(5) . 2_766
B6 Ca2 Ca3 136.65(7) . 2_766
B2 Ca2 Ca3 44.91(7) 2_766 2_766
O11 Ca2 Ca3 68.67(4) 2_766 2_766
O16 Ca2 Ca1 63.13(5) 2_766 2_766
O1 Ca2 Ca1 115.91(5) . 2_766
O12 Ca2 Ca1 136.83(6) . 2_766
O7 Ca2 Ca1 34.10(5) 2_766 2_766
O15 Ca2 Ca1 127.59(5) . 2_766
O8 Ca2 Ca1 66.25(5) 2_766 2_766
O13 Ca2 Ca1 76.92(5) . 2_766
B6 Ca2 Ca1 102.01(7) . 2_766
B2 Ca2 Ca1 48.05(7) 2_766 2_766
O11 Ca2 Ca1 33.20(4) 2_766 2_766
Ca3 Ca2 Ca1 53.868(13) 2_766 2_766
O16 Ca2 H25 163.3 2_766 .
O1 Ca2 H25 14.5 . .
O12 Ca2 H25 86.6 . .
O7 Ca2 H25 101.7 2_766 .
O15 Ca2 H25 71.9 . .
O8 Ca2 H25 118.3 2_766 .
O13 Ca2 H25 80.3 . .
B6 Ca2 H25 75.2 . .
B2 Ca2 H25 109.3 2_766 .
O11 Ca2 H25 134.1 2_766 .
Ca3 Ca2 H25 148.1 2_766 .
Ca1 Ca2 H25 129.0 2_766 .
O16 Ca2 H47 76.6 2_766 .
O1 Ca2 H47 97.9 . .
O12 Ca2 H47 145.6 . .
O7 Ca2 H47 82.4 2_766 .
O15 Ca2 H47 67.7 . .
O8 Ca2 H47 128.2 2_766 .
O13 Ca2 H47 18.5 . .
B6 Ca2 H47 39.8 . .
B2 Ca2 H47 107.6 2_766 .
O11 Ca2 H47 38.4 2_766 .
Ca3 Ca2 H47 107.1 2_766 .
Ca1 Ca2 H47 62.3 2_766 .
H25 Ca2 H47 98.5 . .
O5 Ca3 O20 97.69(8) . .
O5 Ca3 O18 76.79(7) . .
O20 Ca3 O18 87.68(7) . .
O5 Ca3 O2 56.57(7) . .
O20 Ca3 O2 98.96(7) . .
O18 Ca3 O2 133.34(7) . .
O5 Ca3 O6 154.61(7) . .
O20 Ca3 O6 93.46(7) . .
O18 Ca3 O6 80.97(7) . .
O2 Ca3 O6 143.57(7) . .
O5 Ca3 O8 143.61(7) . .
O20 Ca3 O8 85.23(7) . .
O18 Ca3 O8 139.57(7) . .
O2 Ca3 O8 87.09(7) . .
O6 Ca3 O8 59.87(6) . .
O5 Ca3 O3 87.54(7) . .
O20 Ca3 O3 168.20(7) . .
O18 Ca3 O3 83.21(7) . .
O2 Ca3 O3 92.76(7) . .
O6 Ca3 O3 77.74(7) . .
O8 Ca3 O3 96.86(7) . .
O5 Ca3 B2 170.58(9) . .
O20 Ca3 B2 88.44(9) . .
O18 Ca3 B2 110.75(8) . .
O2 Ca3 B2 115.53(8) . .
O6 Ca3 B2 30.44(8) . .
O8 Ca3 B2 29.45(8) . .
O3 Ca3 B2 87.79(8) . .
O5 Ca3 B1 27.73(8) . .
O20 Ca3 B1 96.03(9) . .
O18 Ca3 B1 104.37(8) . .
O2 Ca3 B1 29.22(8) . .
O6 Ca3 B1 169.27(9) . .
O8 Ca3 B1 115.93(8) . .
O3 Ca3 B1 93.50(8) . .
B2 Ca3 B1 144.75(9) . .
O5 Ca3 Ca1 124.15(5) . .
O20 Ca3 Ca1 131.11(6) . .
O18 Ca3 Ca1 79.63(5) . .
O2 Ca3 Ca1 123.85(5) . .
O6 Ca3 Ca1 38.13(5) . .
O8 Ca3 Ca1 75.55(5) . .
O3 Ca3 Ca1 39.61(5) . .
B2 Ca3 Ca1 54.17(7) . .
B1 Ca3 Ca1 132.84(7) . .
O5 Ca3 Ca2 124.73(5) . 2_766
O20 Ca3 Ca2 113.87(5) . 2_766
O18 Ca3 Ca2 144.00(5) . 2_766
O2 Ca3 Ca2 73.91(5) . 2_766
O6 Ca3 Ca2 69.74(5) . 2_766
O8 Ca3 Ca2 30.26(5) . 2_766
O3 Ca3 Ca2 70.73(5) . 2_766
B2 Ca3 Ca2 45.88(7) . 2_766
B1 Ca3 Ca2 101.68(7) . 2_766
Ca1 Ca3 Ca2 64.426(15) . 2_766
O5 Ca3 H44 138.7 . .
O20 Ca3 H44 69.4 . .
O18 Ca3 H44 138.2 . .
O2 Ca3 H44 85.9 . .
O6 Ca3 H44 66.7 . .
O8 Ca3 H44 16.3 . .
O3 Ca3 H44 113.2 . .
B2 Ca3 H44 37.8 . .
B1 Ca3 H44 112.2 . .
Ca1 Ca3 H44 89.6 . .
Ca2 Ca3 H44 44.8 2_766 .
B4 O1 Ca2 134.95(18) . .
B4 O1 H25 107.6 . .
Ca2 O1 H25 112.7 . .
B1 O2 Ca3 98.05(16) . .
B1 O2 H21 115.9 . .
Ca3 O2 H21 135.0 . .
C4 O3 B3 110.4(2) . .
C4 O3 Ca3 115.99(16) . .
B3 O3 Ca3 114.92(17) . .
C4 O3 Ca1 116.69(16) . .
B3 O3 Ca1 94.44(16) . .
Ca3 O3 Ca1 102.43(7) . .
B4 O4 Ca1 125.06(17) . .
B4 O4 H26 103.4 . .
Ca1 O4 H26 110.8 . .
B1 O5 Ca3 104.93(17) . .
B1 O5 H40 122.9 . .
Ca3 O5 H40 128.7 . .
C16 O6 B2 110.7(2) . .
C16 O6 Ca3 117.91(17) . .
B2 O6 Ca3 96.06(16) . .
C16 O6 Ca1 119.25(17) . .
B2 O6 Ca1 104.94(17) . .
Ca3 O6 Ca1 104.90(7) . .
B2 O7 Ca2 100.38(17) . 2_766
B2 O7 Ca1 97.32(16) . .
Ca2 O7 Ca1 115.78(8) 2_766 .
B2 O7 H45 113.5 . .
Ca2 O7 H45 92.6 2_766 .
Ca1 O7 H45 133.6 . .
B2 O8 Ca3 96.76(16) . .
B2 O8 Ca2 97.82(16) . 2_766
Ca3 O8 Ca2 119.93(8) . 2_766
B2 O8 H44 106.9 . .
Ca3 O8 H44 103.5 . .
Ca2 O8 H44 126.6 2_766 .
C21 O9 B1 111.9(2) . .
Ca1 O10 H51 127.9 . .
Ca1 O10 H52 112.5 . .
H51 O10 H52 98.3 . .
B3 O11 Ca1 101.21(17) . .
B3 O11 Ca2 86.10(17) . 2_766
Ca1 O11 Ca2 103.21(7) . 2_766
B3 O11 H53 112.8 . .
Ca1 O11 H53 92.4 . .
Ca2 O11 H53 152.9 2_766 .
Ca2 O12 H37 111.1 . .
Ca2 O12 H49 127.9 . .
H37 O12 H49 120.3 . .
B6 O13 Ca1 98.45(17) . .
B6 O13 Ca2 96.75(17) . .
Ca1 O13 Ca2 131.08(9) . .
B6 O13 H47 112.9 . .
Ca1 O13 H47 122.3 . .
Ca2 O13 H47 93.0 . .
B6 O14 Ca1 102.78(17) . .
B6 O14 H30 118.4 . .
Ca1 O14 H30 138.3 . .
C25 O15 B6 111.8(2) . .
C25 O15 Ca2 117.80(17) . .
B6 O15 Ca2 98.43(17) . .
B3 O16 Ca2 121.82(18) . 2_766
B3 O16 H50 113.9 . .
Ca2 O16 H50 122.8 2_766 .
C10 O17 B4 112.2(2) . .
Ca3 O18 H17 122.2 . .
B5 O19 C34 110.4(2) . .
B5 O20 Ca3 131.2(2) . .
C37 C1 C8 120.4(3) . .
C37 C1 H4 119.8 . .
C8 C1 H4 119.8 . .
C14 C2 C8 122.2(3) . .
C14 C2 C10 126.3(3) . .
C8 C2 C10 111.4(3) . .
C33 C3 C13 122.4(3) . .
C33 C3 C16 126.3(3) . .
C13 C3 C16 111.2(3) . .
O3 C4 C5 106.9(2) . .
O3 C4 H1 110.3 . .
C5 C4 H1 110.3 . .
O3 C4 H2 110.3 . .
C5 C4 H2 110.3 . .
H1 C4 H2 108.6 . .
C9 C5 C7 121.5(3) . .
C9 C5 C4 126.8(3) . .
C7 C5 C4 111.7(3) . .
C7 C6 C12 120.4(3) . .
C7 C6 H22 119.8 . .
C12 C6 H22 119.8 . .
C6 C7 C5 118.7(3) . .
C6 C7 B3 132.2(3) . .
C5 C7 B3 109.0(3) . .
C2 C8 C1 117.6(3) . .
C2 C8 B4 108.4(3) . .
C1 C8 B4 133.8(3) . .
C11 C9 C5 118.3(3) . .
C11 C9 H28 120.8 . .
C5 C9 H28 120.8 . .
O17 C10 C2 106.2(2) . .
O17 C10 H3 110.5 . .
C2 C10 H3 110.5 . .
O17 C10 H5 110.5 . .
C2 C10 H5 110.5 . .
H3 C10 H5 108.7 . .
C9 C11 C12 121.0(3) . .
C9 C11 H41 119.5 . .
C12 C11 H41 119.5 . .
C11 C12 C6 120.0(3) . .
C11 C12 H36 120.0 . .
C6 C12 H36 120.0 . .
C3 C13 C24 117.8(3) . .
C3 C13 B2 109.0(3) . .
C24 C13 B2 133.0(3) . .
C15 C14 C2 118.9(3) . .
C15 C14 H18 120.6 . .
C2 C14 H18 120.6 . .
C37 C15 C14 120.3(3) . .
C37 C15 H33 119.8 . .
C14 C15 H33 119.8 . .
O6 C16 C3 106.9(2) . .
O6 C16 H6 110.3 . .
C3 C16 H6 110.3 . .
O6 C16 H48 110.3 . .
C3 C16 H48 110.3 . .
H6 C16 H48 108.6 . .
C38 C19 C20 121.8(3) . .
C38 C19 C21 127.0(3) . .
C20 C19 C21 111.2(3) . .
C30 C20 C19 118.3(3) . .
C30 C20 B1 133.5(3) . .
C19 C20 B1 108.2(3) . .
O9 C21 C19 106.8(2) . .
O9 C21 H15 110.4 . .
C19 C21 H15 110.4 . .
O9 C21 H16 110.4 . .
C19 C21 H16 110.4 . .
H15 C21 H16 108.6 . .
C27 C22 C28 118.2(3) . .
C27 C22 B5 106.8(3) . .
C28 C22 B5 135.0(3) . .
C41 C23 C35 122.2(3) . .
C41 C23 C25 127.1(3) . .
C35 C23 C25 110.6(3) . .
C31 C24 C13 120.2(3) . .
C31 C24 H8 119.9 . .
C13 C24 H8 119.9 . .
O15 C25 C23 106.7(2) . .
O15 C25 H7 110.4 . .
C23 C25 H7 110.4 . .
O15 C25 H12 110.4 . .
C23 C25 H12 110.4 . .
H7 C25 H12 108.6 . .
C28 C26 C32 120.6(3) . .
C28 C26 H11 119.7 . .
C32 C26 H11 119.7 . .
C29 C27 C22 121.8(3) . .
C29 C27 C34 127.8(3) . .
C22 C27 C34 110.4(3) . .
C26 C28 C22 120.1(3) . .
C26 C28 H39 119.9 . .
C22 C28 H39 119.9 . .
C32 C29 C27 119.1(3) . .
C32 C29 H38 120.5 . .
C27 C29 H38 120.5 . .
C20 C30 C42 120.3(3) . .
C20 C30 H43 119.9 . .
C42 C30 H43 119.9 . .
C24 C31 C44 120.9(3) . .
C24 C31 H23 119.5 . .
C44 C31 H23 119.5 . .
C29 C32 C26 120.2(3) . .
C29 C32 H29 119.9 . .
C26 C32 H29 119.9 . .
C44 C33 C3 118.4(3) . .
C44 C33 H34 120.8 . .
C3 C33 H34 120.8 . .
O19 C34 C27 106.5(2) . .
O19 C34 H13 110.4 . .
C27 C34 H13 110.4 . .
O19 C34 H31 110.4 . .
C27 C34 H31 110.4 . .
H13 C34 H31 108.6 . .
C36 C35 C23 117.5(3) . .
C36 C35 B6 133.2(3) . .
C23 C35 B6 109.2(3) . .
C39 C36 C35 120.6(3) . .
C39 C36 H9 119.7 . .
C35 C36 H9 119.7 . .
C15 C37 C1 120.5(3) . .
C15 C37 H42 119.8 . .
C1 C37 H42 119.8 . .
C40 C38 C19 118.7(3) . .
C40 C38 H14 120.6 . .
C19 C38 H14 120.6 . .
C43 C39 C36 120.5(3) . .
C43 C39 H19 119.7 . .
C36 C39 H19 119.7 . .
C38 C40 C42 120.3(3) . .
C38 C40 H27 119.8 . .
C42 C40 H27 119.8 . .
C23 C41 C43 119.0(3) . .
C23 C41 H20 120.5 . .
C43 C41 H20 120.5 . .
C30 C42 C40 120.5(3) . .
C30 C42 H35 119.7 . .
C40 C42 H35 119.7 . .
C39 C43 C41 120.1(3) . .
C39 C43 H24 119.9 . .
C41 C43 H24 119.9 . .
C31 C44 C33 120.3(3) . .
C31 C44 H10 119.9 . .
C33 C44 H10 119.9 . .
O5 B1 O2 99.2(2) . .
O5 B1 O9 110.6(3) . .
O2 B1 O9 108.9(2) . .
O5 B1 C20 118.4(3) . .
O2 B1 C20 118.1(3) . .
O9 B1 C20 101.5(2) . .
O5 B1 Ca3 47.34(13) . .
O2 B1 Ca3 52.73(13) . .
O9 B1 Ca3 114.00(19) . .
C20 B1 Ca3 144.4(2) . .
O7 B2 O8 104.0(2) . .
O7 B2 O6 103.8(2) . .
O8 B2 O6 107.3(2) . .
O7 B2 C13 122.9(3) . .
O8 B2 C13 115.4(3) . .
O6 B2 C13 102.0(2) . .
O7 B2 Ca3 115.6(2) . .
O8 B2 Ca3 53.79(13) . .
O6 B2 Ca3 53.50(13) . .
C13 B2 Ca3 120.7(2) . .
O7 B2 Ca2 51.45(14) . 2_766
O8 B2 Ca2 53.35(13) . 2_766
O6 B2 Ca2 123.6(2) . 2_766
C13 B2 Ca2 134.4(2) . 2_766
Ca3 B2 Ca2 89.21(10) . 2_766
O7 B2 Ca1 56.05(14) . .
O8 B2 Ca1 112.49(19) . .
O6 B2 Ca1 47.94(13) . .
C13 B2 Ca1 129.6(2) . .
Ca3 B2 Ca1 77.19(8) . .
Ca2 B2 Ca1 87.50(9) 2_766 .
O11 B3 O16 103.6(2) . .
O11 B3 O3 106.4(2) . .
O16 B3 O3 107.7(2) . .
O11 B3 C7 117.3(3) . .
O16 B3 C7 119.4(3) . .
O3 B3 C7 101.4(2) . .
O11 B3 Ca1 51.17(13) . .
O16 B3 Ca1 113.4(2) . .
O3 B3 Ca1 55.38(13) . .
C7 B3 Ca1 126.9(2) . .
O1 B4 O17 106.3(2) . .
O1 B4 O4 105.6(2) . .
O17 B4 O4 110.4(2) . .
O1 B4 C8 120.3(3) . .
O17 B4 C8 101.8(2) . .
O4 B4 C8 112.2(3) . .
O20 B5 O19 120.4(3) . .
O20 B5 C22 133.8(3) . .
O19 B5 C22 105.8(3) . .
O14 B6 O13 99.6(2) . .
O14 B6 O15 111.4(2) . .
O13 B6 O15 106.2(2) . .
O14 B6 C35 117.6(3) . .
O13 B6 C35 120.3(3) . .
O15 B6 C35 101.4(2) . .
O14 B6 Ca1 49.17(14) . .
O13 B6 Ca1 52.34(14) . .
O15 B6 Ca1 131.5(2) . .
C35 B6 Ca1 127.1(2) . .
O14 B6 Ca2 119.0(2) . .
O13 B6 Ca2 54.20(14) . .
O15 B6 Ca2 52.12(14) . .
C35 B6 Ca2 123.2(2) . .
Ca1 B6 Ca2 94.78(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O14 2.359(2) .
Ca1 O13 2.433(2) .
Ca1 O4 2.462(2) .
Ca1 O11 2.468(2) .
Ca1 O10 2.483(2) .
Ca1 O6 2.511(2) .
Ca1 O3 2.565(2) .
Ca1 O7 2.733(2) .
Ca1 B6 3.041(4) .
Ca1 B3 3.108(4) .
Ca1 B2 3.267(4) .
Ca1 Ca3 3.9294(9) .
Ca1 H53 2.6291 .
Ca2 O16 2.330(2) 2_766
Ca2 O1 2.380(2) .
Ca2 O12 2.387(2) .
Ca2 O7 2.445(2) 2_766
Ca2 O15 2.449(2) .
Ca2 O8 2.491(2) 2_766
Ca2 O13 2.507(2) .
Ca2 B6 3.069(4) .
Ca2 B2 3.076(4) 2_766
Ca2 O11 3.108(2) 2_766
Ca2 Ca3 4.2839(9) 2_766
Ca2 Ca1 4.3885(9) 2_766
Ca2 H25 2.7573 .
Ca2 H47 2.6899 .
Ca3 O5 2.311(2) .
Ca3 O20 2.321(2) .
Ca3 O18 2.420(2) .
Ca3 O2 2.440(2) .
Ca3 O6 2.445(2) .
Ca3 O8 2.458(2) .
Ca3 O3 2.475(2) .
Ca3 B2 3.025(4) .
Ca3 B1 3.037(4) .
Ca3 Ca2 4.2839(8) 2_766
Ca3 H44 2.7543 .
O1 B4 1.480(4) .
O1 H25 0.7497 .
O2 B1 1.497(4) .
O2 H21 0.8784 .
O3 C4 1.448(3) .
O3 B3 1.567(4) .
O4 B4 1.512(4) .
O4 H26 0.8187 .
O5 B1 1.462(4) .
O5 H40 0.7530 .
O6 C16 1.443(3) .
O6 B2 1.541(4) .
O7 B2 1.476(4) .
O7 Ca2 2.445(2) 2_766
O7 H45 0.8492 .
O8 B2 1.497(4) .
O8 Ca2 2.491(2) 2_766
O8 H44 0.7965 .
O9 C21 1.435(4) .
O9 B1 1.518(4) .
O10 H51 0.8011 .
O10 H52 0.8451 .
O11 B3 1.469(4) .
O11 Ca2 3.108(2) 2_766
O11 H53 0.8098 .
O12 H37 0.8850 .
O12 H49 0.7511 .
O13 B6 1.500(4) .
O13 H47 0.8535 .
O14 B6 1.466(4) .
O14 H30 0.8500 .
O15 C25 1.444(4) .
O15 B6 1.525(4) .
O16 B3 1.470(4) .
O16 Ca2 2.330(2) 2_766
O16 H50 0.7755 .
O17 C10 1.439(4) .
O17 B4 1.508(4) .
O18 H17 0.8604 .
O19 B5 1.442(4) .
O19 C34 1.449(4) .
O20 B5 1.318(4) .
C1 C37 1.387(5) .
C1 C8 1.399(4) .
C1 H4 0.9300 .
C2 C14 1.385(4) .
C2 C8 1.391(4) .
C2 C10 1.502(4) .
C3 C33 1.386(4) .
C3 C13 1.394(4) .
C3 C16 1.500(4) .
C4 C5 1.505(4) .
C4 H1 0.9700 .
C4 H2 0.9700 .
C5 C9 1.395(4) .
C5 C7 1.395(4) .
C6 C7 1.384(4) .
C6 C12 1.388(5) .
C6 H22 0.9300 .
C7 B3 1.589(5) .
C8 B4 1.601(5) .
C9 C11 1.380(5) .
C9 H28 0.9300 .
C10 H3 0.9700 .
C10 H5 0.9700 .
C11 C12 1.384(5) .
C11 H41 0.9300 .
C12 H36 0.9300 .
C13 C24 1.399(4) .
C13 B2 1.581(5) .
C14 C15 1.380(5) .
C14 H18 0.9300 .
C15 C37 1.379(5) .
C15 H33 0.9300 .
C16 H6 0.9700 .
C16 H48 0.9700 .
C19 C38 1.386(4) .
C19 C20 1.401(4) .
C19 C21 1.494(4) .
C20 C30 1.383(4) .
C20 B1 1.608(5) .
C21 H15 0.9700 .
C21 H16 0.9700 .
C22 C27 1.396(4) .
C22 C28 1.400(4) .
C22 B5 1.568(5) .
C23 C41 1.380(5) .
C23 C35 1.402(4) .
C23 C25 1.500(5) .
C24 C31 1.377(5) .
C24 H8 0.9300 .
C25 H7 0.9700 .
C25 H12 0.9700 .
C26 C28 1.367(5) .
C26 C32 1.397(5) .
C26 H11 0.9300 .
C27 C29 1.379(4) .
C27 C34 1.501(4) .
C28 H39 0.9300 .
C29 C32 1.374(5) .
C29 H38 0.9300 .
C30 C42 1.386(4) .
C30 H43 0.9300 .
C31 C44 1.383(5) .
C31 H23 0.9300 .
C32 H29 0.9300 .
C33 C44 1.385(5) .
C33 H34 0.9300 .
C34 H13 0.9700 .
C34 H31 0.9700 .
C35 C36 1.397(5) .
C35 B6 1.590(5) .
C36 C39 1.387(5) .
C36 H9 0.9300 .
C37 H42 0.9300 .
C38 C40 1.380(5) .
C38 H14 0.9300 .
C39 C43 1.383(5) .
C39 H19 0.9300 .
C40 C42 1.388(5) .
C40 H27 0.9300 .
C41 C43 1.388(5) .
C41 H20 0.9300 .
C42 H35 0.9300 .
C43 H24 0.9300 .
C44 H10 0.9300 .
B2 Ca2 3.076(4) 2_766
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
B3 O3 C4 C5 -3.0(3) . .
Ca3 O3 C4 C5 129.87(19) . .
Ca1 O3 C4 C5 -109.3(2) . .
O3 C4 C5 C9 -179.9(3) . .
O3 C4 C5 C7 -2.5(3) . .
C12 C6 C7 C5 -2.1(5) . .
C12 C6 C7 B3 175.7(3) . .
C9 C5 C7 C6 2.7(5) . .
C4 C5 C7 C6 -174.9(3) . .
C9 C5 C7 B3 -175.6(3) . .
C4 C5 C7 B3 6.8(4) . .
C14 C2 C8 C1 -2.6(5) . .
C10 C2 C8 C1 174.2(3) . .
C14 C2 C8 B4 -178.0(3) . .
C10 C2 C8 B4 -1.2(4) . .
C37 C1 C8 C2 0.8(5) . .
C37 C1 C8 B4 174.8(3) . .
C7 C5 C9 C11 -1.4(5) . .
C4 C5 C9 C11 175.7(3) . .
B4 O17 C10 C2 -3.2(3) . .
C14 C2 C10 O17 179.4(3) . .
C8 C2 C10 O17 2.7(3) . .
C5 C9 C11 C12 -0.4(5) . .
C9 C11 C12 C6 1.0(6) . .
C7 C6 C12 C11 0.3(5) . .
C33 C3 C13 C24 -0.6(5) . .
C16 C3 C13 C24 176.7(3) . .
C33 C3 C13 B2 -176.4(3) . .
C16 C3 C13 B2 0.9(4) . .
C8 C2 C14 C15 2.5(5) . .
C10 C2 C14 C15 -173.8(3) . .
C2 C14 C15 C37 -0.5(5) . .
B2 O6 C16 C3 4.1(3) . .
Ca3 O6 C16 C3 -105.1(2) . .
Ca1 O6 C16 C3 125.9(2) . .
C33 C3 C16 O6 174.1(3) . .
C13 C3 C16 O6 -3.1(4) . .
C38 C19 C20 C30 2.0(4) . .
C21 C19 C20 C30 -177.6(3) . .
C38 C19 C20 B1 -177.3(3) . .
C21 C19 C20 B1 3.1(3) . .
B1 O9 C21 C19 6.0(3) . .
C38 C19 C21 O9 174.7(3) . .
C20 C19 C21 O9 -5.6(3) . .
C3 C13 C24 C31 0.7(5) . .
B2 C13 C24 C31 175.3(3) . .
B6 O15 C25 C23 2.0(3) . .
Ca2 O15 C25 C23 114.9(2) . .
C41 C23 C25 O15 176.6(3) . .
C35 C23 C25 O15 -4.9(3) . .
C28 C22 C27 C29 1.6(5) . .
B5 C22 C27 C29 -176.8(3) . .
C28 C22 C27 C34 -180.0(3) . .
B5 C22 C27 C34 1.7(4) . .
C32 C26 C28 C22 0.5(5) . .
C27 C22 C28 C26 -1.2(5) . .
B5 C22 C28 C26 176.6(3) . .
C22 C27 C29 C32 -1.2(5) . .
C34 C27 C29 C32 -179.4(3) . .
C19 C20 C30 C42 -2.5(4) . .
B1 C20 C30 C42 176.6(3) . .
C13 C24 C31 C44 -0.1(5) . .
C27 C29 C32 C26 0.5(5) . .
C28 C26 C32 C29 -0.1(5) . .
C13 C3 C33 C44 -0.2(5) . .
C16 C3 C33 C44 -177.1(3) . .
B5 O19 C34 C27 -2.0(3) . .
C29 C27 C34 O19 178.4(3) . .
C22 C27 C34 O19 0.0(4) . .
C41 C23 C35 C36 1.7(5) . .
C25 C23 C35 C36 -176.9(3) . .
C41 C23 C35 B6 -175.7(3) . .
C25 C23 C35 B6 5.7(3) . .
C23 C35 C36 C39 -0.7(5) . .
B6 C35 C36 C39 175.9(3) . .
C14 C15 C37 C1 -1.2(5) . .
C8 C1 C37 C15 1.0(5) . .
C20 C19 C38 C40 -0.1(5) . .
C21 C19 C38 C40 179.6(3) . .
C35 C36 C39 C43 -1.1(5) . .
C19 C38 C40 C42 -1.5(5) . .
C35 C23 C41 C43 -0.7(5) . .
C25 C23 C41 C43 177.5(3) . .
C20 C30 C42 C40 1.0(5) . .
C38 C40 C42 C30 1.1(5) . .
C36 C39 C43 C41 2.1(5) . .
C23 C41 C43 C39 -1.1(5) . .
C24 C31 C44 C33 -0.7(5) . .
C3 C33 C44 C31 0.8(5) . .
Ca3 O5 B1 O2 10.2(2) . .
Ca3 O5 B1 O9 -104.2(2) . .
Ca3 O5 B1 C20 139.3(2) . .
Ca3 O2 B1 O5 -9.4(2) . .
Ca3 O2 B1 O9 106.2(2) . .
Ca3 O2 B1 C20 -138.8(2) . .
C21 O9 B1 O5 -130.6(3) . .
C21 O9 B1 O2 121.3(3) . .
C21 O9 B1 C20 -4.1(3) . .
C21 O9 B1 Ca3 178.07(18) . .
C30 C20 B1 O5 -57.4(5) . .
C19 C20 B1 O5 121.7(3) . .
C30 C20 B1 O2 62.4(4) . .
C19 C20 B1 O2 -118.5(3) . .
C30 C20 B1 O9 -178.7(3) . .
C19 C20 B1 O9 0.5(3) . .
C30 C20 B1 Ca3 -2.0(6) . .
C19 C20 B1 Ca3 177.2(3) . .
Ca2 O7 B2 O8 10.1(2) 2_766 .
Ca1 O7 B2 O8 -107.93(19) . .
Ca2 O7 B2 O6 122.14(19) 2_766 .
Ca1 O7 B2 O6 4.2(2) . .
Ca2 O7 B2 C13 -123.4(3) 2_766 .
Ca1 O7 B2 C13 118.7(3) . .
Ca2 O7 B2 Ca3 66.29(17) 2_766 .
Ca1 O7 B2 Ca3 -51.70(17) . .
Ca1 O7 B2 Ca2 -117.99(11) . 2_766
Ca2 O7 B2 Ca1 117.99(11) 2_766 .
Ca3 O8 B2 O7 111.76(19) . .
Ca2 O8 B2 O7 -9.8(2) 2_766 .
Ca3 O8 B2 O6 2.2(2) . .
Ca2 O8 B2 O6 -119.4(2) 2_766 .
Ca3 O8 B2 C13 -110.7(2) . .
Ca2 O8 B2 C13 127.7(2) 2_766 .
Ca2 O8 B2 Ca3 -121.56(10) 2_766 .
Ca3 O8 B2 Ca2 121.56(10) . 2_766
Ca3 O8 B2 Ca1 53.09(15) . .
Ca2 O8 B2 Ca1 -68.48(15) 2_766 .
C16 O6 B2 O7 125.2(3) . .
Ca3 O6 B2 O7 -111.9(2) . .
Ca1 O6 B2 O7 -4.6(2) . .
C16 O6 B2 O8 -125.1(3) . .
Ca3 O6 B2 O8 -2.2(2) . .
Ca1 O6 B2 O8 105.0(2) . .
C16 O6 B2 C13 -3.4(3) . .
Ca3 O6 B2 C13 119.49(19) . .
Ca1 O6 B2 C13 -133.29(18) . .
C16 O6 B2 Ca3 -122.9(2) . .
Ca1 O6 B2 Ca3 107.22(11) . .
C16 O6 B2 Ca2 177.87(19) . 2_766
Ca3 O6 B2 Ca2 -59.2(2) . 2_766
Ca1 O6 B2 Ca2 48.0(2) . 2_766
C16 O6 B2 Ca1 129.9(2) . .
Ca3 O6 B2 Ca1 -107.22(11) . .
C3 C13 B2 O7 -113.9(3) . .
C24 C13 B2 O7 71.1(5) . .
C3 C13 B2 O8 117.3(3) . .
C24 C13 B2 O8 -57.6(5) . .
C3 C13 B2 O6 1.5(3) . .
C24 C13 B2 O6 -173.5(3) . .
C3 C13 B2 Ca3 55.9(3) . .
C24 C13 B2 Ca3 -119.0(3) . .
C3 C13 B2 Ca2 180.0(2) . 2_766
C24 C13 B2 Ca2 5.0(5) . 2_766
C3 C13 B2 Ca1 -43.1(3) . .
C24 C13 B2 Ca1 142.0(3) . .
Ca1 O11 B3 O16 109.2(2) . .
Ca2 O11 B3 O16 6.49(19) 2_766 .
Ca1 O11 B3 O3 -4.2(2) . .
Ca2 O11 B3 O3 -106.9(2) 2_766 .
Ca1 O11 B3 C7 -116.9(2) . .
Ca2 O11 B3 C7 140.4(2) 2_766 .
Ca2 O11 B3 Ca1 -102.71(8) 2_766 .
Ca2 O16 B3 O11 -10.2(3) 2_766 .
Ca2 O16 B3 O3 102.3(2) 2_766 .
Ca2 O16 B3 C7 -142.9(2) 2_766 .
Ca2 O16 B3 Ca1 43.1(2) 2_766 .
C4 O3 B3 O11 -116.6(2) . .
Ca3 O3 B3 O11 109.9(2) . .
Ca1 O3 B3 O11 4.0(2) . .
C4 O3 B3 O16 132.8(2) . .
Ca3 O3 B3 O16 -0.7(3) . .
Ca1 O3 B3 O16 -106.6(2) . .
C4 O3 B3 C7 6.6(3) . .
Ca3 O3 B3 C7 -126.89(19) . .
Ca1 O3 B3 C7 127.20(19) . .
C4 O3 B3 Ca1 -120.6(2) . .
Ca3 O3 B3 Ca1 105.91(13) . .
C6 C7 B3 O11 -70.6(4) . .
C5 C7 B3 O11 107.4(3) . .
C6 C7 B3 O16 55.9(5) . .
C5 C7 B3 O16 -126.0(3) . .
C6 C7 B3 O3 174.0(3) . .
C5 C7 B3 O3 -8.0(3) . .
C6 C7 B3 Ca1 -131.0(3) . .
C5 C7 B3 Ca1 47.1(3) . .
Ca2 O1 B4 O17 20.2(4) . .
Ca2 O1 B4 O4 -97.1(3) . .
Ca2 O1 B4 C8 134.8(2) . .
C10 O17 B4 O1 129.1(2) . .
C10 O17 B4 O4 -116.9(3) . .
C10 O17 B4 C8 2.4(3) . .
Ca1 O4 B4 O1 63.6(3) . .
Ca1 O4 B4 O17 -50.9(3) . .
Ca1 O4 B4 C8 -163.65(18) . .
C2 C8 B4 O1 -117.6(3) . .
C1 C8 B4 O1 68.1(5) . .
C2 C8 B4 O17 -0.7(3) . .
C1 C8 B4 O17 -175.0(3) . .
C2 C8 B4 O4 117.4(3) . .
C1 C8 B4 O4 -57.0(5) . .
Ca3 O20 B5 O19 41.2(4) . .
Ca3 O20 B5 C22 -137.9(3) . .
C34 O19 B5 O20 -176.4(3) . .
C34 O19 B5 C22 2.9(3) . .
C27 C22 B5 O20 176.4(4) . .
C28 C22 B5 O20 -1.5(6) . .
C27 C22 B5 O19 -2.8(3) . .
C28 C22 B5 O19 179.3(3) . .
Ca1 O14 B6 O13 -15.1(2) . .
Ca1 O14 B6 O15 -126.9(2) . .
Ca1 O14 B6 C35 116.6(2) . .
Ca1 O14 B6 Ca2 -69.38(19) . .
Ca1 O13 B6 O14 14.4(2) . .
Ca2 O13 B6 O14 -118.90(19) . .
Ca1 O13 B6 O15 130.3(2) . .
Ca2 O13 B6 O15 -3.1(2) . .
Ca1 O13 B6 C35 -115.5(3) . .
Ca2 O13 B6 C35 111.1(3) . .
Ca2 O13 B6 Ca1 -133.35(11) . .
Ca1 O13 B6 Ca2 133.35(11) . .
C25 O15 B6 O14 -124.8(3) . .
Ca2 O15 B6 O14 110.7(2) . .
C25 O15 B6 O13 127.7(2) . .
Ca2 O15 B6 O13 3.2(2) . .
C25 O15 B6 C35 1.2(3) . .
Ca2 O15 B6 C35 -123.38(19) . .
C25 O15 B6 Ca1 -178.6(2) . .
Ca2 O15 B6 Ca1 56.9(2) . .
C25 O15 B6 Ca2 124.5(2) . .
C36 C35 B6 O14 -59.3(5) . .
C23 C35 B6 O14 117.5(3) . .
C36 C35 B6 O13 62.3(5) . .
C23 C35 B6 O13 -120.9(3) . .
C36 C35 B6 O15 179.0(3) . .
C23 C35 B6 O15 -4.2(3) . .
C36 C35 B6 Ca1 -1.3(5) . .
C23 C35 B6 Ca1 175.5(2) . .
C36 C35 B6 Ca2 127.0(3) . .
C23 C35 B6 Ca2 -56.2(3) . .
