#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/20/7012023.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_7012023
loop_
_publ_author_name
'Volkmer, Dirk'
'Fricke, Marc'
'Vollhardt, Dieter'
'Siegel, Stefan'
_publ_section_title
;
 Crystallization of (012) oriented calcite single crystals underneath
 monolayers of tetra(carboxymethoxy)calix[4]arenes
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4547
_journal_paper_doi               10.1039/b206912a
_journal_year                    2002
_chemical_formula_sum            'C77 H121 Ca2 O17.5 S4.5'
_chemical_formula_weight         1551.17
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.6710(10)
_cell_angle_beta                 98.3260(10)
_cell_angle_gamma                102.8720(10)
_cell_formula_units_Z            4
_cell_length_a                   17.0762(5)
_cell_length_b                   20.4361(7)
_cell_length_c                   25.9349(8)
_cell_measurement_reflns_used    8137
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.47
_cell_volume                     8427.9(5)
_computing_cell_refinement       'Bruker AXS SAINT'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics
'Crystal Impact: DIAMOND; Bruker AXS: SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker AXS SMART'
_diffrn_measurement_method       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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56343
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.8865
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3340
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.385
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1885
_refine_ls_number_reflns         35273
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.1199P)²+15.3047P] where 
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2306
_reflns_number_gt                26347
_reflns_number_total             35273
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b206912a.txt
_cod_data_source_block           fricko2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C77 H121 Ca2 O17.50 S4.50'
_cod_database_code               7012023
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 0.40049(4) 1.30874(3) -0.16689(2) 0.02336(14) Uani 1 1 d . . .
O1 O 0.31071(13) 1.23418(12) -0.25358(9) 0.0252(5) Uani 1 1 d . . .
O2 O 0.26337(14) 1.31700(13) -0.17588(10) 0.0320(5) Uani 1 1 d . . .
O3 O 0.13510(16) 1.24788(16) -0.19631(14) 0.0490(7) Uani 1 1 d . . .
O4 O 0.39736(13) 1.39378(11) -0.22334(8) 0.0227(4) Uani 1 1 d . . .
O5 O 0.41587(16) 1.42619(14) -0.11777(10) 0.0371(6) Uani 1 1 d . . .
O6 O 0.3445(2) 1.50608(16) -0.11614(11) 0.0488(7) Uani 1 1 d . A .
O7 O 0.55101(13) 1.36348(11) -0.16053(8) 0.0225(4) Uani 1 1 d . . .
O8 O 0.48533(14) 1.31784(13) -0.08336(9) 0.0298(5) Uani 1 1 d . . .
O9 O 0.58242(17) 1.3928(2) -0.01746(10) 0.0568(9) Uani 1 1 d . . .
O10 O 0.46282(14) 1.20604(11) -0.18794(9) 0.0251(5) Uani 1 1 d . . .
O11 O 0.33601(14) 1.21099(13) -0.14039(10) 0.0309(5) Uani 1 1 d . . .
O12 O 0.37304(16) 1.15254(15) -0.08216(10) 0.0392(6) Uani 1 1 d . . .
C1 C 0.3338(2) 1.14660(16) -0.32476(13) 0.0261(7) Uani 1 1 d . . .
C2 C 0.3281(2) 1.11994(17) -0.37992(14) 0.0305(7) Uani 1 1 d . . .
H2 H 0.3411 1.0770 -0.3919 0.037 Uiso 1 1 calc R . .
C3 C 0.3039(2) 1.15382(18) -0.41819(14) 0.0307(7) Uani 1 1 d . . .
C4 C 0.2892(2) 1.21831(18) -0.39875(13) 0.0287(7) Uani 1 1 d . . .
H4 H 0.2747 1.2433 -0.4238 0.034 Uiso 1 1 calc R . .
C5 C 0.29498(19) 1.24753(16) -0.34403(13) 0.0243(6) Uani 1 1 d . . .
C6 C 0.31458(19) 1.20922(16) -0.30766(12) 0.0242(6) Uani 1 1 d . . .
C7 C 0.2944(3) 1.1226(2) -0.47896(15) 0.0426(9) Uani 1 1 d . . .
C8 C 0.2163(5) 1.1323(4) -0.5092(2) 0.102(3) Uani 1 1 d . . .
H8A H 0.2105 1.1127 -0.5480 0.153 Uiso 1 1 calc R . .
H8B H 0.2193 1.1820 -0.5021 0.153 Uiso 1 1 calc R . .
H8C H 0.1689 1.1085 -0.4969 0.153 Uiso 1 1 calc R . .
C9 C 0.2817(7) 1.0465(3) -0.4932(2) 0.144(5) Uani 1 1 d . . .
H9A H 0.3321 1.0354 -0.4788 0.215 Uiso 1 1 calc R . .
H9B H 0.2680 1.0284 -0.5326 0.215 Uiso 1 1 calc R . .
H9C H 0.2367 1.0252 -0.4777 0.215 Uiso 1 1 calc R . .
C10 C 0.3537(4) 1.1735(3) -0.5048(2) 0.0777(17) Uani 1 1 d . . .
H10A H 0.3410 1.1529 -0.5443 0.117 Uiso 1 1 calc R . .
H10B H 0.3381 1.2180 -0.4987 0.117 Uiso 1 1 calc R . .
C11 C 0.4484(3) 1.1912(3) -0.48572(19) 0.0565(12) Uani 1 1 d . . .
C12 C 0.4726(7) 1.2355(5) -0.5247(4) 0.132(4) Uani 1 1 d . . .
H12A H 0.5325 1.2523 -0.5181 0.197 Uiso 1 1 calc R . .
H12B H 0.4488 1.2753 -0.5188 0.197 Uiso 1 1 calc R . .
H12C H 0.4518 1.2072 -0.5620 0.197 Uiso 1 1 calc R . .
C13 C 0.4744(3) 1.2407(4) -0.4292(2) 0.083(2) Uani 1 1 d . . .
H13A H 0.4792 1.2139 -0.4024 0.124 Uiso 1 1 calc R . .
H13B H 0.4331 1.2664 -0.4230 0.124 Uiso 1 1 calc R . .
H13C H 0.5274 1.2734 -0.4260 0.124 Uiso 1 1 calc R . .
C14 C 0.4970(7) 1.1409(4) -0.4919(4) 0.140(4) Uani 1 1 d . . .
H14A H 0.5539 1.1649 -0.4909 0.210 Uiso 1 1 calc R . .
H14B H 0.4745 1.1060 -0.5265 0.210 Uiso 1 1 calc R . .
H14C H 0.4952 1.1181 -0.4624 0.210 Uiso 1 1 calc R . .
C15 C 0.2280(2) 1.21024(19) -0.24479(14) 0.0311(7) Uani 1 1 d . . .
H15A H 0.2229 1.1662 -0.2339 0.047 Uiso 1 1 calc R . .
H15B H 0.1882 1.2005 -0.2791 0.047 Uiso 1 1 calc R . .
C16 C 0.2071(2) 1.26313(19) -0.20176(15) 0.0312(7) Uani 1 1 d . . .
C17 C 0.2841(2) 1.32017(17) -0.32488(13) 0.0259(6) Uani 1 1 d . . .
H17A H 0.2678 1.3257 -0.2894 0.039 Uiso 1 1 calc R . .
H17B H 0.2401 1.3270 -0.3509 0.039 Uiso 1 1 calc R . .
C18 C 0.36392(19) 1.37421(16) -0.32003(13) 0.0235(6) Uani 1 1 d . . .
C19 C 0.3847(2) 1.39392(17) -0.36568(13) 0.0275(7) Uani 1 1 d . . .
H19 H 0.3473 1.3741 -0.3993 0.033 Uiso 1 1 calc R . .
C20 C 0.4576(2) 1.44113(18) -0.36352(13) 0.0279(7) Uani 1 1 d . . .
C21 C 0.5152(2) 1.46490(17) -0.31440(14) 0.0282(7) Uani 1 1 d . . .
H21 H 0.5677 1.4941 -0.3130 0.034 Uiso 1 1 calc R . .
C22 C 0.4977(2) 1.44693(16) -0.26802(13) 0.0239(6) Uani 1 1 d . . .
C23 C 0.42006(19) 1.40395(16) -0.27123(12) 0.0214(6) Uani 1 1 d . . .
C24 C 0.4782(2) 1.46922(19) -0.41176(14) 0.0341(8) Uani 1 1 d . . .
C25 C 0.4103(3) 1.4348(2) -0.46197(15) 0.0498(11) Uani 1 1 d . . .
H25A H 0.4053 1.3848 -0.4725 0.075 Uiso 1 1 calc R . .
H25B H 0.4238 1.4550 -0.4916 0.075 Uiso 1 1 calc R . .
H25C H 0.3582 1.4426 -0.4541 0.075 Uiso 1 1 calc R . .
C26 C 0.5579(3) 1.4507(2) -0.42430(18) 0.0485(11) Uani 1 1 d . . .
H26A H 0.5494 1.4002 -0.4324 0.073 Uiso 1 1 calc R . .
H26B H 0.6028 1.4733 -0.3929 0.073 Uiso 1 1 calc R . .
H26C H 0.5718 1.4670 -0.4555 0.073 Uiso 1 1 calc R . .
C27 C 0.4974(2) 1.54979(19) -0.39690(15) 0.0348(8) Uani 1 1 d . . .
H27A H 0.5448 1.5671 -0.3661 0.052 Uiso 1 1 calc R . .
H27B H 0.5170 1.5644 -0.4278 0.052 Uiso 1 1 calc R . .
C28 C 0.4343(3) 1.5910(2) -0.38195(17) 0.0402(9) Uani 1 1 d . . .
C29 C 0.3687(5) 1.5861(4) -0.4306(3) 0.101(3) Uani 1 1 d . . .
H29A H 0.3286 1.5406 -0.4403 0.152 Uiso 1 1 calc R . .
H29B H 0.3946 1.5917 -0.4613 0.152 Uiso 1 1 calc R . .
H29C H 0.3408 1.6228 -0.4215 0.152 Uiso 1 1 calc R . .
C30 C 0.3938(4) 1.5717(3) -0.3371(3) 0.0731(18) Uani 1 1 d . . .
H30A H 0.3621 1.5229 -0.3490 0.110 Uiso 1 1 calc R . .
H30B H 0.3572 1.6013 -0.3281 0.110 Uiso 1 1 calc R . .
H30C H 0.4361 1.5785 -0.3051 0.110 Uiso 1 1 calc R . .
C31 C 0.4821(3) 1.6681(2) -0.3614(2) 0.0620(13) Uani 1 1 d . . .
H31A H 0.4442 1.6964 -0.3522 0.093 Uiso 1 1 calc R . .
H31B H 0.5085 1.6825 -0.3897 0.093 Uiso 1 1 calc R . .
H31C H 0.5240 1.6745 -0.3294 0.093 Uiso 1 1 calc R . .
C32 C 0.3599(2) 1.44715(18) -0.20015(13) 0.0284(7) Uani 1 1 d . . .
H32A H 0.3002 1.4324 -0.2151 0.043 Uiso 1 1 calc R . .
H32B H 0.3833 1.4907 -0.2097 0.043 Uiso 1 1 calc R . .
C33 C 0.3749(2) 1.46017(18) -0.13910(14) 0.0313(7) Uani 1 1 d . . .
C34 C 0.56319(19) 1.47148(16) -0.21672(13) 0.0239(6) Uani 1 1 d . . .
H34A H 0.5369 1.4715 -0.1851 0.036 Uiso 1 1 calc R . .
H34B H 0.5950 1.5197 -0.2131 0.036 Uiso 1 1 calc R . .
C35 C 0.62052(19) 1.42427(16) -0.21785(12) 0.0225(6) Uani 1 1 d . . .
C36 C 0.6860(2) 1.43393(17) -0.24482(13) 0.0261(7) Uani 1 1 d . . .
H36 H 0.6943 1.4708 -0.2619 0.031 Uiso 1 1 calc R . .
C37 C 0.73931(19) 1.39130(17) -0.24738(14) 0.0268(7) Uani 1 1 d . . .
C38 C 0.7231(2) 1.33519(17) -0.22433(14) 0.0272(7) Uani 1 1 d . . .
H38 H 0.7576 1.3045 -0.2268 0.033 Uiso 1 1 calc R . .
C39 C 0.65805(19) 1.32292(16) -0.19786(13) 0.0235(6) Uani 1 1 d . . .
C40 C 0.60918(18) 1.36961(15) -0.19355(12) 0.0212(6) Uani 1 1 d . . .
C41 C 0.8174(2) 1.40742(19) -0.27079(16) 0.0336(8) Uani 1 1 d . . .
C42 C 0.8909(2) 1.4305(3) -0.2226(2) 0.0544(12) Uani 1 1 d . . .
H42A H 0.8839 1.4690 -0.1952 0.082 Uiso 1 1 calc R . .
H42B H 0.9418 1.4456 -0.2350 0.082 Uiso 1 1 calc R . .
H42C H 0.8936 1.3914 -0.2069 0.082 Uiso 1 1 calc R . .
C43 C 0.8220(3) 1.4691(2) -0.2960(2) 0.0513(11) Uani 1 1 d . . .
H43A H 0.7710 1.4610 -0.3221 0.077 Uiso 1 1 calc R . .
H43B H 0.8683 1.4739 -0.3145 0.077 Uiso 1 1 calc R . .
H43C H 0.8297 1.5118 -0.2676 0.077 Uiso 1 1 calc R . .
C44 C 0.8306(3) 1.3434(2) -0.30945(17) 0.0428(9) Uani 1 1 d . . .
H44A H 0.8868 1.3578 -0.3160 0.064 Uiso 1 1 calc R . .
H44B H 0.8311 1.3080 -0.2888 0.064 Uiso 1 1 calc R . .
C45 C 0.7752(4) 1.3052(3) -0.3649(2) 0.0638(13) Uani 1 1 d . . .
C46 C 0.7807(8) 1.3487(5) -0.4057(3) 0.144(4) Uani 1 1 d . . .
H46A H 0.7442 1.3218 -0.4401 0.215 Uiso 1 1 calc R . .
H46B H 0.8373 1.3610 -0.4109 0.215 Uiso 1 1 calc R . .
H46C H 0.7642 1.3912 -0.3922 0.215 Uiso 1 1 calc R . .
C47 C 0.6875(4) 1.2771(4) -0.3600(3) 0.106(3) Uani 1 1 d . . .
H47A H 0.6624 1.3157 -0.3508 0.159 Uiso 1 1 calc R . .
H47B H 0.6870 1.2525 -0.3315 0.159 Uiso 1 1 calc R . .
H47C H 0.6564 1.2449 -0.3944 0.159 Uiso 1 1 calc R . .
C48 C 0.8069(5) 1.2411(3) -0.3867(3) 0.086(2) Uani 1 1 d . . .
H48A H 0.8121 1.2156 -0.3590 0.129 Uiso 1 1 calc R . .
H48B H 0.8606 1.2567 -0.3957 0.129 Uiso 1 1 calc R . .
H48C H 0.7680 1.2106 -0.4191 0.129 Uiso 1 1 calc R . .
C49 C 0.5901(2) 1.39978(18) -0.10530(13) 0.0292(7) Uani 1 1 d . . .
H49A H 0.5881 1.4489 -0.0986 0.044 Uiso 1 1 calc R . .
H49B H 0.6485 1.3991 -0.0993 0.044 Uiso 1 1 calc R . .
C50 C 0.5485(2) 1.3668(2) -0.06611(13) 0.0306(7) Uani 1 1 d . . .
C51 C 0.6399(2) 1.25940(17) -0.17548(13) 0.0262(7) Uani 1 1 d . . .
H51A H 0.6921 1.2503 -0.1609 0.039 Uiso 1 1 calc R . .
H51B H 0.6106 1.2686 -0.1455 0.039 Uiso 1 1 calc R . .
C52 C 0.5878(2) 1.19585(16) -0.21920(13) 0.0262(7) Uani 1 1 d . . .
C53 C 0.6259(2) 1.15748(18) -0.25457(14) 0.0310(7) Uani 1 1 d . . .
H53 H 0.6840 1.1708 -0.2498 0.037 Uiso 1 1 calc R . .
C54 C 0.5808(2) 1.10022(18) -0.29671(15) 0.0325(7) Uani 1 1 d . . .
C55 C 0.4954(2) 1.08649(18) -0.30564(15) 0.0327(7) Uani 1 1 d . . .
H55 H 0.4636 1.0508 -0.3362 0.039 Uiso 1 1 calc R . .
C56 C 0.4554(2) 1.12324(17) -0.27140(14) 0.0282(7) Uani 1 1 d . . .
C57 C 0.5028(2) 1.17570(16) -0.22637(13) 0.0255(6) Uani 1 1 d . . .
C58 C 0.6212(3) 1.0539(2) -0.33376(16) 0.0396(9) Uani 1 1 d . . .
C59 C 0.5962(4) 1.0607(3) -0.39145(18) 0.0569(12) Uani 1 1 d . . .
H59A H 0.5370 1.0404 -0.4045 0.085 Uiso 1 1 calc R . .
H59B H 0.6259 1.0362 -0.4153 0.085 Uiso 1 1 calc R . .
H59C H 0.6098 1.1100 -0.3913 0.085 Uiso 1 1 calc R . .
C60 C 0.7156(3) 1.0780(3) -0.3179(2) 0.0553(12) Uani 1 1 d . . .
H60A H 0.7389 1.0449 -0.3400 0.083 Uiso 1 1 calc R . .
H60B H 0.7331 1.0804 -0.2797 0.083 Uiso 1 1 calc R . .
H60C H 0.7348 1.1241 -0.3239 0.083 Uiso 1 1 calc R . .
C61 C 0.5874(3) 0.9759(2) -0.33583(17) 0.0425(9) Uani 1 1 d . . .
H61A H 0.5270 0.9653 -0.3465 0.064 Uiso 1 1 calc R . .
H61B H 0.6059 0.9491 -0.3662 0.064 Uiso 1 1 calc R . .
C62 C 0.6049(3) 0.9442(2) -0.28817(19) 0.0503(11) Uani 1 1 d . . .
C63 C 0.6923(4) 0.9354(4) -0.2788(3) 0.087(2) Uani 1 1 d . . .
H63A H 0.7313 0.9810 -0.2623 0.130 Uiso 1 1 calc R . .
H63B H 0.7049 0.9146 -0.3133 0.130 Uiso 1 1 calc R . .
H63C H 0.6966 0.9051 -0.2546 0.130 Uiso 1 1 calc R . .
C64 C 0.5462(5) 0.8712(3) -0.3034(3) 0.090(2) Uani 1 1 d . . .
H64A H 0.5538 0.8497 -0.2734 0.135 Uiso 1 1 calc R . .
H64B H 0.5578 0.8428 -0.3356 0.135 Uiso 1 1 calc R . .
H64C H 0.4895 0.8745 -0.3109 0.135 Uiso 1 1 calc R . .
C65 C 0.5898(4) 0.9849(3) -0.2355(2) 0.0651(14) Uani 1 1 d . . .
H65A H 0.5975 0.9601 -0.2077 0.098 Uiso 1 1 calc R . .
H65B H 0.5336 0.9897 -0.2411 0.098 Uiso 1 1 calc R . .
H65C H 0.6286 1.0312 -0.2240 0.098 Uiso 1 1 calc R . .
C66 C 0.4533(2) 1.16759(19) -0.14713(14) 0.0309(7) Uani 1 1 d . . .
H66A H 0.5043 1.1831 -0.1191 0.046 Uiso 1 1 calc R . .
H66B H 0.4442 1.1174 -0.1640 0.046 Uiso 1 1 calc R . .
C67 C 0.3816(2) 1.17872(18) -0.12107(13) 0.0286(7) Uani 1 1 d . . .
C68 C 0.3620(2) 1.10819(17) -0.28444(14) 0.0283(7) Uani 1 1 d . . .
H68A H 0.3378 1.0576 -0.2996 0.042 Uiso 1 1 calc R . .
H68B H 0.3422 1.1226 -0.2508 0.042 Uiso 1 1 calc R . .
Ca2 Ca 0.25222(4) 0.83159(3) -0.10184(3) 0.02271(14) Uani 1 1 d . . .
O13 O 0.20403(13) 0.92963(11) -0.12871(9) 0.0228(4) Uani 1 1 d . . .
O14 O 0.34538(14) 0.94263(12) -0.06316(9) 0.0281(5) Uani 1 1 d . . .
O15 O 0.34511(16) 1.04601(12) -0.01230(10) 0.0348(6) Uani 1 1 d . . .
O16 O 0.32756(13) 0.85817(11) -0.17716(8) 0.0229(4) Uani 1 1 d . . .
O17 O 0.38107(14) 0.80393(12) -0.09916(9) 0.0282(5) Uani 1 1 d . . .
O18 O 0.51262(15) 0.85575(15) -0.09296(10) 0.0369(6) Uani 1 1 d . . .
O19 O 0.21897(13) 0.71059(11) -0.16836(9) 0.0246(5) Uani 1 1 d . . .
O20 O 0.23852(16) 0.73730(12) -0.06189(10) 0.0325(5) Uani 1 1 d . . .
O21 O 0.3055(2) 0.65606(14) -0.05633(11) 0.0447(7) Uani 1 1 d . . .
O22 O 0.09822(13) 0.78389(12) -0.11713(9) 0.0250(5) Uani 1 1 d . . .
O23 O 0.19586(14) 0.87146(12) -0.02744(10) 0.0304(5) Uani 1 1 d . . .
O24 O 0.11827(19) 0.82945(18) 0.02641(11) 0.0506(8) Uani 1 1 d . . .
C69 C 0.0695(2) 0.93202(16) -0.17204(13) 0.0250(6) Uani 1 1 d . . .
C70 C 0.0235(2) 0.95353(17) -0.21022(14) 0.0291(7) Uani 1 1 d . . .
H70 H -0.0334 0.9477 -0.2105 0.035 Uiso 1 1 calc R . .
C71 C 0.0572(2) 0.98370(17) -0.24872(14) 0.0281(7) Uani 1 1 d . . .
C72 C 0.1403(2) 0.98967(17) -0.24773(13) 0.0269(7) Uani 1 1 d . . .
H72 H 0.1645 1.0082 -0.2739 0.032 Uiso 1 1 calc R . .
C73 C 0.18959(19) 0.96912(16) -0.20919(13) 0.0232(6) Uani 1 1 d . . .
C74 C 0.15329(19) 0.94243(15) -0.17101(13) 0.0228(6) Uani 1 1 d . . .
C75 C -0.0008(2) 1.0067(2) -0.28888(16) 0.0356(8) Uani 1 1 d . . .
C76 C -0.0402(3) 1.0573(3) -0.2557(2) 0.0604(13) Uani 1 1 d . . .
H76A H 0.0020 1.1002 -0.2363 0.091 Uiso 1 1 calc R . .
H76B H -0.0656 1.0360 -0.2298 0.091 Uiso 1 1 calc R . .
H76C H -0.0822 1.0683 -0.2799 0.091 Uiso 1 1 calc R . .
C77 C -0.0675(3) 0.9409(3) -0.3214(2) 0.0577(13) Uani 1 1 d . . .
H77A H -0.1092 0.9538 -0.3444 0.087 Uiso 1 1 calc R . .
H77B H -0.0931 0.9174 -0.2966 0.087 Uiso 1 1 calc R . .
H77C H -0.0428 0.9096 -0.3440 0.087 Uiso 1 1 calc R . .
C78 C 0.0488(2) 1.0413(2) -0.32560(15) 0.0362(8) Uani 1 1 d . . .
H78A H 0.0715 1.0053 -0.3457 0.054 Uiso 1 1 calc R . .
H78B H 0.0963 1.0772 -0.3011 0.054 Uiso 1 1 calc R . .
C79 C 0.0136(3) 1.0763(2) -0.36788(19) 0.0511(12) Uani 1 1 d . . .
C80 C 0.0821(3) 1.0944(3) -0.3981(2) 0.0724(17) Uani 1 1 d . . .
H80A H 0.0900 1.0516 -0.4197 0.109 Uiso 1 1 calc R . .
H80B H 0.1330 1.1205 -0.3721 0.109 Uiso 1 1 calc R . .
H80C H 0.0673 1.1229 -0.4218 0.109 Uiso 1 1 calc R . .
C81 C -0.0018(4) 1.1463(3) -0.3409(3) 0.0813(19) Uani 1 1 d . . .
H81A H -0.0046 1.1742 -0.3671 0.122 Uiso 1 1 calc R . .
H81B H 0.0431 1.1715 -0.3100 0.122 Uiso 1 1 calc R . .
H81C H -0.0538 1.1375 -0.3285 0.122 Uiso 1 1 calc R . .
C82 C -0.0632(4) 1.0318(4) -0.4076(3) 0.104(3) Uani 1 1 d . . .
H82A H -0.0780 1.0564 -0.4345 0.156 Uiso 1 1 calc R . .
H82B H -0.1081 1.0223 -0.3884 0.156 Uiso 1 1 calc R . .
H82C H -0.0534 0.9879 -0.4257 0.156 Uiso 1 1 calc R . .
C83 C 0.2355(2) 0.99235(16) -0.08512(13) 0.0272(7) Uani 1 1 d . . .
H83A H 0.1944 0.9963 -0.0621 0.041 Uiso 1 1 calc R . .
H83B H 0.2443 1.0332 -0.1003 0.041 Uiso 1 1 calc R . .
C84 C 0.3156(2) 0.99293(17) -0.05079(13) 0.0265(7) Uani 1 1 d . . .
C85 C 0.27979(19) 0.97426(16) -0.21029(13) 0.0228(6) Uani 1 1 d . . .
H85A H 0.3038 1.0165 -0.2213 0.034 Uiso 1 1 calc R . .
H85B H 0.3099 0.9785 -0.1736 0.034 Uiso 1 1 calc R . .
C86 C 0.28963(18) 0.91056(16) -0.24933(13) 0.0230(6) Uani 1 1 d . . .
C87 C 0.2763(2) 0.90547(17) -0.30467(13) 0.0259(6) Uani 1 1 d . . .
H87 H 0.2643 0.9435 -0.3167 0.031 Uiso 1 1 calc R . .
C88 C 0.2799(2) 0.84711(17) -0.34293(13) 0.0271(7) Uani 1 1 d . . .
C89 C 0.2943(2) 0.79122(17) -0.32424(13) 0.0272(7) Uani 1 1 d . . .
H89 H 0.2960 0.7505 -0.3496 0.033 Uiso 1 1 calc R . .
C90 C 0.30630(18) 0.79286(16) -0.26946(13) 0.0233(6) Uani 1 1 d . . .
C91 C 0.30776(18) 0.85419(16) -0.23239(12) 0.0218(6) Uani 1 1 d . . .
C92 C 0.2695(2) 0.84590(19) -0.40347(14) 0.0347(8) Uani 1 1 d . . .
C93 C 0.2794(4) 0.7796(3) -0.43736(19) 0.0685(15) Uani 1 1 d . . .
H93A H 0.2653 0.7782 -0.4756 0.103 Uiso 1 1 calc R . .
H93B H 0.2429 0.7398 -0.4301 0.103 Uiso 1 1 calc R . .
H93C H 0.3364 0.7775 -0.4284 0.103 Uiso 1 1 calc R . .
C94 C 0.3360(4) 0.9064(3) -0.4085(2) 0.0676(15) Uani 1 1 d . . .
H94A H 0.3901 0.9009 -0.3947 0.101 Uiso 1 1 calc R . .
H94B H 0.3294 0.9502 -0.3874 0.101 Uiso 1 1 calc R . .
H94C H 0.3313 0.9069 -0.4465 0.101 Uiso 1 1 calc R . .
C95 C 0.1874(3) 0.8625(3) -0.42498(19) 0.0571(12) Uani 1 1 d . . .
H95A H 0.1879 0.9078 -0.4013 0.086 Uiso 1 1 calc R . .
H95B H 0.1909 0.8701 -0.4611 0.086 Uiso 1 1 calc R . .
C96 C 0.1022(3) 0.8137(3) -0.4308(2) 0.0632(14) Uani 1 1 d . . .
C97 C 0.0422(5) 0.8567(5) -0.4469(3) 0.107(2) Uani 1 1 d . . .
H97A H 0.0512 0.8683 -0.4807 0.160 Uiso 1 1 calc R . .
H97B H 0.0524 0.8997 -0.4183 0.160 Uiso 1 1 calc R . .
H97C H -0.0145 0.8293 -0.4518 0.160 Uiso 1 1 calc R . .
C98 C 0.0866(4) 0.8002(5) -0.3769(3) 0.097(2) Uani 1 1 d . . .
H98A H 0.0281 0.7787 -0.3805 0.146 Uiso 1 1 calc R . .
H98B H 0.1032 0.8443 -0.3489 0.146 Uiso 1 1 calc R . .
H98C H 0.1186 0.7689 -0.3670 0.146 Uiso 1 1 calc R . .
C99 C 0.0769(5) 0.7471(4) -0.4736(3) 0.115(3) Uani 1 1 d . . .
H99A H 0.1097 0.7160 -0.4643 0.172 Uiso 1 1 calc R . .
H99B H 0.0857 0.7562 -0.5081 0.172 Uiso 1 1 calc R . .
H99C H 0.0187 0.7251 -0.4765 0.172 Uiso 1 1 calc R . .
C100 C 0.41550(19) 0.87810(18) -0.15651(13) 0.0269(7) Uani 1 1 d . . .
H10C H 0.4347 0.9292 -0.1418 0.040 Uiso 1 1 calc R . .
H10D H 0.4437 0.8648 -0.1864 0.040 Uiso 1 1 calc R . .
C101 C 0.4378(2) 0.84291(17) -0.11217(13) 0.0253(6) Uani 1 1 d . . .
C102 C 0.31014(19) 0.72711(16) -0.25216(13) 0.0251(6) Uani 1 1 d . . .
H10E H 0.3351 0.7392 -0.2133 0.038 Uiso 1 1 calc R . .
H10F H 0.3448 0.7030 -0.2726 0.038 Uiso 1 1 calc R . .
C103 C 0.22386(19) 0.67935(16) -0.26278(13) 0.0245(6) Uani 1 1 d . . .
C104 C 0.1854(2) 0.63930(17) -0.31500(14) 0.0288(7) Uani 1 1 d . . .
H104 H 0.2147 0.6412 -0.3433 0.035 Uiso 1 1 calc R . .
C105 C 0.1056(2) 0.59662(17) -0.32698(14) 0.0302(7) Uani 1 1 d . . .
C106 C 0.0626(2) 0.59873(17) -0.28467(15) 0.0308(7) Uani 1 1 d . . .
H106 H 0.0071 0.5719 -0.2922 0.037 Uiso 1 1 calc R . .
C107 C 0.0976(2) 0.63827(16) -0.23248(14) 0.0263(7) Uani 1 1 d . . .
C108 C 0.18026(19) 0.67650(16) -0.22184(13) 0.0240(6) Uani 1 1 d . . .
C109 C 0.0643(2) 0.5498(2) -0.38369(16) 0.0385(8) Uani 1 1 d . . .
C110 C -0.0171(3) 0.5686(3) -0.4006(2) 0.0572(12) Uani 1 1 d . . .
H11A H -0.0056 0.6187 -0.3976 0.086 Uiso 1 1 calc R . .
H11B H -0.0546 0.5563 -0.3769 0.086 Uiso 1 1 calc R . .
H11C H -0.0424 0.5428 -0.4381 0.086 Uiso 1 1 calc R . .
C111 C 0.1164(3) 0.5627(3) -0.42535(17) 0.0513(11) Uani 1 1 d . . .
H11D H 0.1258 0.6114 -0.4265 0.077 Uiso 1 1 calc R . .
H11E H 0.0878 0.5324 -0.4610 0.077 Uiso 1 1 calc R . .
H11F H 0.1692 0.5527 -0.4153 0.077 Uiso 1 1 calc R . .
C112 C 0.0398(2) 0.4718(2) -0.38362(16) 0.0394(9) Uani 1 1 d . . .
H11G H 0.0068 0.4687 -0.3554 0.059 Uiso 1 1 calc R . .
H11H H 0.0020 0.4468 -0.4186 0.059 Uiso 1 1 calc R . .
C113 C 0.1026(2) 0.4288(2) -0.37522(17) 0.0423(9) Uani 1 1 d . . .
C114 C 0.1733(3) 0.4662(2) -0.3271(2) 0.0523(11) Uani 1 1 d . . .
H11I H 0.2070 0.5071 -0.3348 0.078 Uiso 1 1 calc R . .
H11J H 0.2071 0.4347 -0.3208 0.078 Uiso 1 1 calc R . .
H11K H 0.1512 0.4809 -0.2949 0.078 Uiso 1 1 calc R . .
C115 C 0.1375(4) 0.4072(3) -0.4261(2) 0.0678(15) Uani 1 1 d . . .
H11L H 0.1750 0.4481 -0.4313 0.102 Uiso 1 1 calc R . .
H11M H 0.0925 0.3875 -0.4577 0.102 Uiso 1 1 calc R . .
H11N H 0.1674 0.3724 -0.4217 0.102 Uiso 1 1 calc R . .
C116 C 0.0556(3) 0.3613(2) -0.3647(3) 0.0637(14) Uani 1 1 d . . .
H11O H 0.0928 0.3318 -0.3602 0.096 Uiso 1 1 calc R . .
H11P H 0.0101 0.3366 -0.3954 0.096 Uiso 1 1 calc R . .
H11Q H 0.0339 0.3724 -0.3318 0.096 Uiso 1 1 calc R . .
C117 C 0.2529(2) 0.66387(18) -0.14291(14) 0.0310(7) Uani 1 1 d . . .
H11R H 0.3057 0.6612 -0.1535 0.047 Uiso 1 1 calc R . .
H11S H 0.2149 0.6167 -0.1554 0.047 Uiso 1 1 calc R . .
C118 C 0.2664(2) 0.68894(18) -0.08198(14) 0.0310(7) Uani 1 1 d . . .
C119 C 0.0469(2) 0.64386(17) -0.18870(14) 0.0273(7) Uani 1 1 d . . .
H11T H 0.0075 0.5983 -0.1933 0.041 Uiso 1 1 calc R . .
H11U H 0.0835 0.6564 -0.1528 0.041 Uiso 1 1 calc R . .
C120 C 0.0004(2) 0.69871(16) -0.19190(14) 0.0255(6) Uani 1 1 d . . .
C121 C -0.0720(2) 0.68279(18) -0.22989(14) 0.0294(7) Uani 1 1 d . . .
H121 H -0.0921 0.6370 -0.2528 0.035 Uiso 1 1 calc R . .
C122 C -0.1166(2) 0.73135(19) -0.23579(15) 0.0320(7) Uani 1 1 d . . .
C123 C -0.0835(2) 0.79886(18) -0.20362(14) 0.0301(7) Uani 1 1 d . . .
H123 H -0.1118 0.8331 -0.2076 0.036 Uiso 1 1 calc R . .
C124 C -0.01012(19) 0.81816(16) -0.16559(13) 0.0249(6) Uani 1 1 d . . .
C125 C 0.02948(19) 0.76639(16) -0.15910(13) 0.0239(6) Uani 1 1 d . . .
C126 C -0.1971(3) 0.7106(2) -0.27766(19) 0.0513(11) Uani 1 1 d . . .
C127 C -0.2431(3) 0.7675(3) -0.2688(2) 0.0635(14) Uani 1 1 d . . .
H12D H -0.2971 0.7509 -0.2930 0.095 Uiso 1 1 calc R . .
H12E H -0.2115 0.8093 -0.2764 0.095 Uiso 1 1 calc R . .
H12F H -0.2500 0.7785 -0.2313 0.095 Uiso 1 1 calc R . .
C128 C -0.2495(4) 0.6453(4) -0.2724(4) 0.134(4) Uani 1 1 d . . .
H12G H -0.2206 0.6088 -0.2781 0.201 Uiso 1 1 calc R . .
H12H H -0.3007 0.6313 -0.2994 0.201 Uiso 1 1 calc R . .
H12I H -0.2619 0.6526 -0.2361 0.201 Uiso 1 1 calc R . .
C129 C -0.1624(3) 0.7096(3) -0.3339(2) 0.0643(13) Uani 1 1 d . . .
H12J H -0.1356 0.7584 -0.3322 0.097 Uiso 1 1 calc R . .
H12K H -0.1186 0.6850 -0.3326 0.097 Uiso 1 1 calc R . .
C130 C -0.2168(3) 0.6792(3) -0.3879(2) 0.0673(14) Uani 1 1 d . . .
C131 C -0.1678(5) 0.7015(7) -0.4300(3) 0.143(4) Uani 1 1 d . . .
H13D H -0.1670 0.7497 -0.4299 0.214 Uiso 1 1 calc R . .
H13E H -0.1940 0.6710 -0.4660 0.214 Uiso 1 1 calc R . .
H13F H -0.1114 0.6980 -0.4208 0.214 Uiso 1 1 calc R . .
C132 C -0.2910(5) 0.7072(4) -0.3977(3) 0.096(2) Uani 1 1 d . . .
H13G H -0.3300 0.6912 -0.3760 0.143 Uiso 1 1 calc R . .
H13H H -0.3174 0.6905 -0.4360 0.143 Uiso 1 1 calc R . .
H13I H -0.2737 0.7582 -0.3874 0.143 Uiso 1 1 calc R . .
C133 C -0.2402(6) 0.6009(4) -0.4079(3) 0.126(4) Uani 1 1 d . . .
H13J H -0.1905 0.5846 -0.4078 0.190 Uiso 1 1 calc R . .
H13K H -0.2730 0.5867 -0.4447 0.190 Uiso 1 1 calc R . .
H13L H -0.2725 0.5807 -0.3842 0.190 Uiso 1 1 calc R . .
C134 C 0.0737(2) 0.77990(19) -0.06634(14) 0.0314(7) Uani 1 1 d . . .
H13M H 0.0683 0.7322 -0.0622 0.047 Uiso 1 1 calc R . .
H13N H 0.0194 0.7896 -0.0669 0.047 Uiso 1 1 calc R . .
C135 C 0.1353(2) 0.83131(19) -0.01850(14) 0.0306(7) Uani 1 1 d . . .
C136 C 0.0272(2) 0.89383(17) -0.13496(14) 0.0271(7) Uani 1 1 d . . .
H13O H 0.0676 0.8972 -0.1023 0.041 Uiso 1 1 calc R . .
H13P H -0.0162 0.9152 -0.1234 0.041 Uiso 1 1 calc R . .
Ca3 Ca 0.43840(4) 1.15092(3) 0.00318(3) 0.02594(15) Uani 1 1 d . . .
O25 O 0.34062(16) 1.20539(15) 0.03947(12) 0.0419(6) Uani 1 1 d . . .
O26 O 0.5180(2) 1.26877(15) 0.02022(17) 0.0616(10) Uani 1 1 d . . .
S1 S 0.62986(6) 1.13021(6) -0.02803(4) 0.0407(2) Uani 1 1 d D . .
O27 O 0.5392(2) 1.1261(2) -0.04017(13) 0.0701(11) Uani 1 1 d D . .
C137 C 0.6375(3) 1.0527(3) -0.07175(18) 0.0555(12) Uani 1 1 d D . .
H13Q H 0.6070 1.0123 -0.0618 0.083 Uiso 1 1 calc R . .
H13R H 0.6953 1.0524 -0.0685 0.083 Uiso 1 1 calc R . .
H13S H 0.6145 1.0507 -0.1091 0.083 Uiso 1 1 calc R . .
C138 C 0.6778(3) 1.1895(3) -0.0618(2) 0.0593(13) Uani 1 1 d D . .
H13T H 0.6553 1.1721 -0.1007 0.089 Uiso 1 1 calc R . .
H13U H 0.7370 1.1943 -0.0550 0.089 Uiso 1 1 calc R . .
H13V H 0.6675 1.2349 -0.0485 0.089 Uiso 1 1 calc R . .
Ca4 Ca 0.29692(4) 1.54888(3) -0.04008(3) 0.02465(14) Uani 1 1 d . . .
S2 S 0.10040(7) 1.45304(11) -0.12570(6) 0.0944(7) Uani 1 1 d D . .
O28 O 0.1645(2) 1.5189(2) -0.09384(16) 0.0787(12) Uani 1 1 d D A .
C139 C 0.1227(4) 1.4362(6) -0.1913(3) 0.145(5) Uani 1 1 d D A .
H13W H 0.0988 1.4644 -0.2119 0.217 Uiso 1 1 calc R . .
H13X H 0.0993 1.3869 -0.2098 0.217 Uiso 1 1 calc R . .
H13Y H 0.1823 1.4482 -0.1885 0.217 Uiso 1 1 calc R . .
C140 C 0.1352(5) 1.3845(4) -0.1041(4) 0.125(3) Uani 1 1 d D A .
H14D H 0.1935 1.3908 -0.1051 0.187 Uiso 1 1 calc R . .
H14E H 0.1035 1.3394 -0.1283 0.187 Uiso 1 1 calc R . .
H14F H 0.1276 1.3860 -0.0672 0.187 Uiso 1 1 calc R . .
S3 S 0.13011(13) 1.56226(11) 0.01743(8) 0.0508(7) Uiso 0.582(4) 1 d PD A 1
O29 O 0.2305(3) 1.5858(3) 0.0328(2) 0.0460(15) Uiso 0.582(4) 1 d PD A 1
C141 C 0.1218(6) 1.6493(5) 0.0076(4) 0.057(2) Uiso 0.582(4) 1 d PD A 1
C142 C 0.1158(8) 1.5862(7) 0.0880(5) 0.083(3) Uiso 0.582(4) 1 d PD A 1
S4 S 0.1641(2) 1.6113(2) 0.05235(16) 0.0734(13) Uiso 0.418(4) 1 d PD A 2
O30 O 0.2147(4) 1.5606(4) 0.0238(3) 0.0326(16) Uiso 0.418(4) 1 d PD A 2
C143 C 0.1045(8) 1.6274(8) -0.0068(5) 0.052(3) Uiso 0.418(4) 1 d PD A 2
C144 C 0.0889(12) 1.5557(11) 0.0722(7) 0.096(6) Uiso 0.418(4) 1 d PD A 2
S5 S 0.33213(14) 1.40445(12) 0.01790(9) 0.0413(8) Uiso 0.451(5) 1 d PD A 1
O31 O 0.2908(4) 1.4540(3) -0.0028(3) 0.0342(14) Uiso 0.451(5) 1 d PD A 1
C145 C 0.3196(9) 1.3267(6) -0.0330(5) 0.046(4) Uiso 0.451(5) 1 d PD A 1
C146 C 0.4371(10) 1.4255(13) 0.0209(11) 0.115(9) Uiso 0.451(5) 1 d PD A 1
S6 S 0.3854(2) 1.41375(16) -0.00928(13) 0.0359(11) Uiso 0.323(5) 1 d PD A 2
O32 O 0.3283(6) 1.4610(4) -0.0012(4) 0.036(2) Uiso 0.323(5) 1 d PD A 2
C147 C 0.3020(12) 1.3284(8) -0.0397(8) 0.046(5) Uiso 0.323(5) 1 d PD A 2
C148 C 0.4214(8) 1.4058(7) 0.0559(5) 0.047(3) Uiso 0.323(5) 1 d PD A 2
S7 S 0.3331(3) 1.3847(2) -0.03905(19) 0.0452(17) Uiso 0.233(5) 1 d PD A 3
O33 O 0.2860(8) 1.4403(6) -0.0295(6) 0.046(3) Uiso 0.233(5) 1 d PD A 3
C149 C 0.2623(11) 1.3085(8) -0.0368(7) 0.042(4) Uiso 0.233(5) 1 d PD A 3
C150 C 0.4269(9) 1.4290(9) 0.0093(7) 0.025(4) Uiso 0.233(5) 1 d PD A 3
S8 S 0.79316(8) 0.96444(7) -0.12185(5) 0.0557(3) Uani 1 1 d D . .
O34 O 0.8583(2) 0.9570(2) -0.15255(14) 0.0644(10) Uani 1 1 d D . .
C151 C 0.8334(4) 0.9817(3) -0.0523(2) 0.0772(17) Uani 1 1 d D . .
H15C H 0.8688 0.9511 -0.0466 0.116 Uiso 1 1 calc R . .
H15D H 0.7883 0.9733 -0.0331 0.116 Uiso 1 1 calc R . .
H15E H 0.8657 1.0303 -0.0386 0.116 Uiso 1 1 calc R . .
C152 C 0.7285(8) 0.8827(5) -0.1295(4) 0.170(6) Uani 1 1 d D . .
H15F H 0.6982 0.8643 -0.1670 0.255 Uiso 1 1 calc R . .
H15G H 0.6898 0.8864 -0.1053 0.255 Uiso 1 1 calc R . .
H15H H 0.7612 0.8514 -0.1206 0.255 Uiso 1 1 calc R . .
S9 S 0.56658(8) 1.66568(7) -0.18109(6) 0.0613(3) Uani 1 1 d D . .
O35 O 0.6395(2) 1.6891(2) -0.13609(17) 0.0748(11) Uani 1 1 d D . .
C153 C 0.5512(4) 1.7416(3) -0.1988(3) 0.0766(16) Uani 1 1 d D . .
H15I H 0.5481 1.7756 -0.1665 0.115 Uiso 1 1 calc R . .
H15J H 0.4998 1.7296 -0.2254 0.115 Uiso 1 1 calc R . .
H15K H 0.5970 1.7616 -0.2142 0.115 Uiso 1 1 calc R . .
C154 C 0.4773(4) 1.6484(4) -0.1534(3) 0.099(2) Uani 1 1 d D . .
H15L H 0.4763 1.6088 -0.1376 0.149 Uiso 1 1 calc R . .
H15M H 0.4284 1.6373 -0.1819 0.149 Uiso 1 1 calc R . .
H15N H 0.4780 1.6894 -0.1253 0.149 Uiso 1 1 calc R . .
S10 S 0.15034(10) 0.78317(9) 0.15362(8) 0.0789(4) Uani 1 1 d D . .
O36 O 0.1530(3) 0.7782(3) 0.2093(2) 0.1127(19) Uani 1 1 d D . .
C155 C 0.1771(4) 0.8717(3) 0.1557(2) 0.0750(16) Uani 1 1 d D . .
H15O H 0.1441 0.8955 0.1773 0.112 Uiso 1 1 calc R . .
H15P H 0.1666 0.8772 0.1190 0.112 Uiso 1 1 calc R . .
H15Q H 0.2354 0.8919 0.1721 0.112 Uiso 1 1 calc R . .
C156 C 0.0460(4) 0.7662(5) 0.1237(4) 0.127(3) Uani 1 1 d D . .
H15R H 0.0173 0.7186 0.1227 0.191 Uiso 1 1 calc R . .
H15S H 0.0412 0.7717 0.0869 0.191 Uiso 1 1 calc R . .
H15T H 0.0213 0.7990 0.1450 0.191 Uiso 1 1 calc R . .
S11 S 0.11957(11) 1.16536(10) -0.05410(8) 0.0518(6) Uiso 0.660(5) 1 d PD B 1
O37 O 0.1763(4) 1.1504(3) -0.0096(2) 0.0646(15) Uiso 0.660(5) 1 d PD B 1
C157 C 0.1526(7) 1.1390(6) -0.1158(4) 0.051(3) Uiso 0.660(5) 1 d PD B 1
C158 C 0.0298(5) 1.0946(5) -0.0701(5) 0.066(3) Uiso 0.660(5) 1 d PD B 1
S12 S 0.1422(3) 1.1257(2) -0.05087(17) 0.0608(14) Uiso 0.340(5) 1 d PD B 2
O38 O 0.1793(5) 1.1868(5) -0.0046(4) 0.048(2) Uiso 0.340(5) 1 d PD B 2
C159 C 0.1554(18) 1.1545(14) -0.1105(8) 0.074(9) Uiso 0.340(5) 1 d PD B 2
C160 C 0.0330(9) 1.1055(11) -0.0517(10) 0.073(6) Uiso 0.340(5) 1 d PD B 2
S13 S 0.15969(19) 1.36314(16) 0.06112(13) 0.0823(10) Uiso 0.572(4) 1 d PD C 1
O39 O 0.0767(7) 1.3754(7) 0.0523(6) 0.146(4) Uiso 0.572(4) 1 d PD C 1
C161 C 0.2248(8) 1.4313(7) 0.1178(5) 0.086(4) Uiso 0.572(4) 1 d PD C 1
C162 C 0.1551(10) 1.2929(8) 0.0912(7) 0.087(5) Uiso 0.572(4) 1 d PD C 1
S14 S 0.1517(2) 1.39569(17) 0.12955(13) 0.0621(10) Uiso 0.428(4) 1 d PD C 2
O40 O 0.0733(5) 1.4012(5) 0.0973(4) 0.075(3) Uiso 0.428(4) 1 d PD C 2
C163 C 0.2306(8) 1.4472(7) 0.1057(6) 0.060(4) Uiso 0.428(4) 1 d PD C 2
C164 C 0.1606(9) 1.3094(7) 0.1030(6) 0.053(4) Uiso 0.428(4) 1 d PD C 2
O41 O -0.0015(4) 1.2918(3) -0.2363(3) 0.073(3) Uiso 0.614(14) 1 d P . .
O42 O 0.4986(8) 1.0400(7) -0.0003(6) 0.048(5) Uiso 0.221(11) 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O11 Ca1 O2 78.07(9) . . ?
O11 Ca1 O8 76.13(8) . . ?
O2 Ca1 O8 123.67(9) . . ?
O11 Ca1 O5 123.81(9) . . ?
O2 Ca1 O5 77.24(9) . . ?
O8 Ca1 O5 77.19(9) . . ?
O11 Ca1 O1 78.46(8) . . ?
O2 Ca1 O1 66.88(8) . . ?
O8 Ca1 O1 148.95(8) . . ?
O5 Ca1 O1 132.69(8) . . ?
O11 Ca1 O4 150.83(8) . . ?
O2 Ca1 O4 77.23(8) . . ?
O8 Ca1 O4 131.29(8) . . ?
O5 Ca1 O4 64.69(8) . . ?
O1 Ca1 O4 77.73(7) . . ?
O11 Ca1 O7 130.50(8) . . ?
O2 Ca1 O7 150.05(8) . . ?
O8 Ca1 O7 65.97(7) . . ?
O5 Ca1 O7 78.09(8) . . ?
O1 Ca1 O7 121.43(7) . . ?
O4 Ca1 O7 77.03(7) . . ?
O11 Ca1 O10 65.44(8) . . ?
O2 Ca1 O10 132.69(8) . . ?
O8 Ca1 O10 76.58(8) . . ?
O5 Ca1 O10 148.46(8) . . ?
O1 Ca1 O10 76.82(8) . . ?
O4 Ca1 O10 124.10(7) . . ?
O7 Ca1 O10 75.43(7) . . ?
C6 O1 C15 111.0(2) . . ?
C6 O1 Ca1 140.02(18) . . ?
C15 O1 Ca1 108.96(18) . . ?
C16 O2 Ca1 117.7(2) . . ?
C23 O4 C32 110.6(2) . . ?
C23 O4 Ca1 138.41(17) . . ?
C32 O4 Ca1 110.96(17) . . ?
C33 O5 Ca1 117.1(2) . . ?
C33 O6 Ca4 145.6(3) . . ?
C40 O7 C49 109.5(2) . . ?
C40 O7 Ca1 140.26(17) . . ?
C49 O7 Ca1 110.25(17) . . ?
C50 O8 Ca1 118.9(2) . . ?
C50 O9 Ca4 144.5(2) . 2_685 ?
C57 O10 C66 111.2(2) . . ?
C57 O10 Ca1 139.50(18) . . ?
C66 O10 Ca1 109.28(19) . . ?
C67 O11 Ca1 116.6(2) . . ?
C67 O12 Ca3 143.9(2) . . ?
C6 C1 C2 118.3(3) . . ?
C6 C1 C68 121.1(3) . . ?
C2 C1 C68 120.5(3) . . ?
C3 C2 C1 122.6(3) . . ?
C2 C3 C4 116.9(3) . . ?
C2 C3 C7 122.1(3) . . ?
C4 C3 C7 121.0(3) . . ?
C5 C4 C3 122.7(3) . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 C17 120.3(3) . . ?
C6 C5 C17 121.7(3) . . ?
C1 C6 O1 120.3(3) . . ?
C1 C6 C5 121.4(3) . . ?
O1 C6 C5 118.2(3) . . ?
C9 C7 C8 103.6(5) . . ?
C9 C7 C3 112.7(4) . . ?
C8 C7 C3 109.5(4) . . ?
C9 C7 C10 123.2(6) . . ?
C8 C7 C10 93.7(5) . . ?
C3 C7 C10 111.2(3) . . ?
C11 C10 C7 119.9(5) . . ?
C14 C11 C13 110.8(5) . . ?
C14 C11 C12 104.6(7) . . ?
C13 C11 C12 106.2(6) . . ?
C14 C11 C10 125.0(6) . . ?
C13 C11 C10 109.9(4) . . ?
C12 C11 C10 97.8(6) . . ?
O1 C15 C16 112.3(3) . . ?
O3 C16 O2 127.3(4) . . ?
O3 C16 C15 114.6(3) . . ?
O2 C16 C15 118.0(3) . . ?
C5 C17 C18 109.9(3) . . ?
C23 C18 C19 117.6(3) . . ?
C23 C18 C17 122.1(3) . . ?
C19 C18 C17 120.3(3) . . ?
C20 C19 C18 122.3(3) . . ?
C19 C20 C21 117.8(3) . . ?
C19 C20 C24 123.3(3) . . ?
C21 C20 C24 118.9(3) . . ?
C22 C21 C20 121.9(3) . . ?
C21 C22 C23 117.8(3) . . ?
C21 C22 C34 119.8(3) . . ?
C23 C22 C34 122.3(3) . . ?
C18 C23 O4 119.6(3) . . ?
C18 C23 C22 122.1(3) . . ?
O4 C23 C22 118.3(3) . . ?
C25 C24 C20 111.2(3) . . ?
C25 C24 C26 107.9(3) . . ?
C20 C24 C26 107.6(3) . . ?
C25 C24 C27 112.5(3) . . ?
C20 C24 C27 110.8(3) . . ?
C26 C24 C27 106.5(3) . . ?
C28 C27 C24 124.1(3) . . ?
C30 C28 C29 109.9(5) . . ?
C30 C28 C31 107.3(4) . . ?
C29 C28 C31 106.0(5) . . ?
C30 C28 C27 113.4(3) . . ?
C29 C28 C27 113.0(4) . . ?
C31 C28 C27 106.7(3) . . ?
O4 C32 C33 110.3(3) . . ?
O5 C33 O6 127.7(3) . . ?
O5 C33 C32 118.3(3) . . ?
O6 C33 C32 113.9(3) . . ?
C22 C34 C35 110.4(3) . . ?
C40 C35 C36 117.9(3) . . ?
C40 C35 C34 121.7(3) . . ?
C36 C35 C34 120.4(3) . . ?
C37 C36 C35 122.2(3) . . ?
C36 C37 C38 117.6(3) . . ?
C36 C37 C41 122.1(3) . . ?
C38 C37 C41 120.2(3) . . ?
C39 C38 C37 122.1(3) . . ?
C38 C39 C40 118.1(3) . . ?
C38 C39 C51 120.6(3) . . ?
C40 C39 C51 121.3(3) . . ?
C35 C40 C39 121.9(3) . . ?
C35 C40 O7 119.5(3) . . ?
C39 C40 O7 118.5(3) . . ?
C43 C41 C42 106.2(4) . . ?
C43 C41 C37 111.9(3) . . ?
C42 C41 C37 106.5(3) . . ?
C43 C41 C44 112.1(3) . . ?
C42 C41 C44 105.6(3) . . ?
C37 C41 C44 113.8(3) . . ?
C45 C44 C41 124.3(4) . . ?
C47 C45 C46 112.1(7) . . ?
C47 C45 C44 111.4(4) . . ?
C46 C45 C44 113.1(5) . . ?
C47 C45 C48 106.4(5) . . ?
C46 C45 C48 107.1(5) . . ?
C44 C45 C48 106.2(5) . . ?
O7 C49 C50 111.3(3) . . ?
O8 C50 O9 125.4(3) . . ?
O8 C50 C49 119.8(3) . . ?
O9 C50 C49 114.8(3) . . ?
C52 C51 C39 110.8(3) . . ?
C57 C52 C53 118.6(3) . . ?
C57 C52 C51 121.9(3) . . ?
C53 C52 C51 119.4(3) . . ?
C54 C53 C52 121.8(3) . . ?
C55 C54 C53 117.2(3) . . ?
C55 C54 C58 119.8(3) . . ?
C53 C54 C58 123.0(3) . . ?
C56 C55 C54 122.4(3) . . ?
C55 C56 C57 118.5(3) . . ?
C55 C56 C68 120.2(3) . . ?
C57 C56 C68 121.3(3) . . ?
C52 C57 O10 120.7(3) . . ?
C52 C57 C56 120.8(3) . . ?
O10 C57 C56 118.5(3) . . ?
C59 C58 C60 107.5(4) . . ?
C59 C58 C54 107.4(3) . . ?
C60 C58 C54 111.9(3) . . ?
C59 C58 C61 106.5(3) . . ?
C60 C58 C61 112.2(3) . . ?
C54 C58 C61 111.1(3) . . ?
C62 C61 C58 124.3(3) . . ?
C65 C62 C64 108.0(5) . . ?
C65 C62 C63 109.1(5) . . ?
C64 C62 C63 107.0(5) . . ?
C65 C62 C61 113.4(4) . . ?
C64 C62 C61 106.7(4) . . ?
C63 C62 C61 112.3(4) . . ?
O10 C66 C67 111.1(3) . . ?
O11 C67 O12 126.0(3) . . ?
O11 C67 C66 118.4(3) . . ?
O12 C67 C66 115.6(3) . . ?
C1 C68 C56 111.4(3) . . ?
O23 Ca2 O20 78.32(8) . . ?
O23 Ca2 O14 79.58(8) . . ?
O20 Ca2 O14 124.85(9) . . ?
O23 Ca2 O17 126.65(9) . . ?
O20 Ca2 O17 75.71(8) . . ?
O14 Ca2 O17 78.48(8) . . ?
O23 Ca2 O13 79.61(8) . . ?
O20 Ca2 O13 152.56(8) . . ?
O14 Ca2 O13 66.01(7) . . ?
O17 Ca2 O13 131.21(8) . . ?
O23 Ca2 O22 66.16(8) . . ?
O20 Ca2 O22 77.08(8) . . ?
O14 Ca2 O22 134.88(8) . . ?
O17 Ca2 O22 145.83(8) . . ?
O13 Ca2 O22 79.21(7) . . ?
O23 Ca2 O19 130.81(8) . . ?
O20 Ca2 O19 64.74(8) . . ?
O14 Ca2 O19 148.40(8) . . ?
O17 Ca2 O19 75.40(8) . . ?
O13 Ca2 O19 121.23(7) . . ?
O22 Ca2 O19 74.50(7) . . ?
O23 Ca2 O16 149.12(8) . . ?
O20 Ca2 O16 131.01(8) . . ?
O14 Ca2 O16 74.89(8) . . ?
O17 Ca2 O16 64.56(7) . . ?
O13 Ca2 O16 74.34(7) . . ?
O22 Ca2 O16 123.26(7) . . ?
O19 Ca2 O16 77.99(7) . . ?
C74 O13 C83 109.7(2) . . ?
C74 O13 Ca2 140.66(18) . . ?
C83 O13 Ca2 109.56(17) . . ?
C84 O14 Ca2 117.3(2) . . ?
C84 O15 Ca3 136.7(2) . . ?
C91 O16 C100 112.4(2) . . ?
C91 O16 Ca2 138.03(17) . . ?
C100 O16 Ca2 109.41(17) . . ?
C101 O17 Ca2 118.8(2) . . ?
C101 O18 Ca3 121.6(2) . 2_675 ?
C108 O19 C117 110.1(2) . . ?
C108 O19 Ca2 139.70(18) . . ?
C117 O19 Ca2 110.20(18) . . ?
C118 O20 Ca2 116.9(2) . . ?
C118 O21 Ca4 142.6(3) . 1_545 ?
C125 O22 C134 110.9(2) . . ?
C125 O22 Ca2 138.52(18) . . ?
C134 O22 Ca2 110.24(18) . . ?
C135 O23 Ca2 118.7(2) . . ?
C70 C69 C74 118.1(3) . . ?
C70 C69 C136 119.8(3) . . ?
C74 C69 C136 122.0(3) . . ?
C69 C70 C71 122.8(3) . . ?
C72 C71 C70 116.7(3) . . ?
C72 C71 C75 125.4(3) . . ?
C70 C71 C75 117.8(3) . . ?
C71 C72 C73 122.2(3) . . ?
C74 C73 C72 118.1(3) . . ?
C74 C73 C85 120.9(3) . . ?
C72 C73 C85 120.9(3) . . ?
C73 C74 C69 121.8(3) . . ?
C73 C74 O13 118.3(3) . . ?
C69 C74 O13 119.8(3) . . ?
C76 C75 C77 109.5(4) . . ?
C76 C75 C78 111.3(3) . . ?
C77 C75 C78 111.9(3) . . ?
C76 C75 C71 107.7(3) . . ?
C77 C75 C71 106.7(3) . . ?
C78 C75 C71 109.5(3) . . ?
C75 C78 C79 124.8(3) . . ?
C82 C79 C80 109.5(5) . . ?
C82 C79 C81 108.9(5) . . ?
C80 C79 C81 105.8(4) . . ?
C82 C79 C78 115.2(4) . . ?
C80 C79 C78 105.0(4) . . ?
C81 C79 C78 112.0(4) . . ?
O13 C83 C84 111.9(3) . . ?
O14 C84 O15 126.9(3) . . ?
O14 C84 C83 118.7(3) . . ?
O15 C84 C83 114.3(3) . . ?
C86 C85 C73 111.1(2) . . ?
C87 C86 C91 117.6(3) . . ?
C87 C86 C85 119.8(3) . . ?
C91 C86 C85 122.5(3) . . ?
C88 C87 C86 122.9(3) . . ?
C89 C88 C87 117.2(3) . . ?
C89 C88 C92 122.0(3) . . ?
C87 C88 C92 120.7(3) . . ?
C88 C89 C90 122.3(3) . . ?
C91 C90 C89 118.3(3) . . ?
C91 C90 C102 121.7(3) . . ?
C89 C90 C102 119.8(3) . . ?
C90 C91 C86 121.4(3) . . ?
C90 C91 O16 118.4(3) . . ?
C86 C91 O16 120.3(3) . . ?
C93 C92 C94 108.5(4) . . ?
C93 C92 C88 112.1(3) . . ?
C94 C92 C88 107.5(3) . . ?
C93 C92 C95 112.6(4) . . ?
C94 C92 C95 103.9(4) . . ?
C88 C92 C95 111.8(3) . . ?
C96 C95 C92 123.4(4) . . ?
C99 C96 C98 109.8(6) . . ?
C99 C96 C95 118.4(6) . . ?
C98 C96 C95 112.2(4) . . ?
C99 C96 C97 105.5(6) . . ?
C98 C96 C97 106.2(6) . . ?
C95 C96 C97 103.5(5) . . ?
O16 C100 C101 111.2(3) . . ?
O17 C101 O18 126.2(3) . . ?
O17 C101 C100 118.2(3) . . ?
O18 C101 C100 115.6(3) . . ?
C90 C102 C103 109.6(3) . . ?
C108 C103 C104 118.3(3) . . ?
C108 C103 C102 121.4(3) . . ?
C104 C103 C102 120.3(3) . . ?
C105 C104 C103 122.3(3) . . ?
C104 C105 C106 117.0(3) . . ?
C104 C105 C109 122.7(3) . . ?
C106 C105 C109 120.3(3) . . ?
C107 C106 C105 122.6(3) . . ?
C106 C107 C108 117.9(3) . . ?
C106 C107 C119 121.0(3) . . ?
C108 C107 C119 121.0(3) . . ?
C103 C108 O19 120.0(3) . . ?
C103 C108 C107 121.6(3) . . ?
O19 C108 C107 118.5(3) . . ?
C111 C109 C105 112.0(3) . . ?
C111 C109 C110 107.2(4) . . ?
C105 C109 C110 107.4(3) . . ?
C111 C109 C112 112.2(3) . . ?
C105 C109 C112 111.5(3) . . ?
C110 C109 C112 106.1(3) . . ?
C113 C112 C109 123.8(3) . . ?
C114 C113 C116 108.6(4) . . ?
C114 C113 C115 109.3(4) . . ?
C116 C113 C115 106.6(4) . . ?
C114 C113 C112 112.8(3) . . ?
C116 C113 C112 106.8(3) . . ?
C115 C113 C112 112.5(4) . . ?
O19 C117 C118 110.6(3) . . ?
O20 C118 O21 126.2(3) . . ?
O20 C118 C117 119.2(3) . . ?
O21 C118 C117 114.7(3) . . ?
C120 C119 C107 110.2(3) . . ?
C121 C120 C125 117.8(3) . . ?
C121 C120 C119 120.0(3) . . ?
C125 C120 C119 122.2(3) . . ?
C120 C121 C122 122.9(3) . . ?
C123 C122 C121 117.2(3) . . ?
C123 C122 C126 122.0(3) . . ?
C121 C122 C126 120.7(3) . . ?
C122 C123 C124 122.3(3) . . ?
C123 C124 C125 118.0(3) . . ?
C123 C124 C136 120.2(3) . . ?
C125 C124 C136 121.7(3) . . ?
C120 C125 O22 120.2(3) . . ?
C120 C125 C124 121.6(3) . . ?
O22 C125 C124 118.1(3) . . ?
C128 C126 C122 108.9(4) . . ?
C128 C126 C127 109.1(5) . . ?
C122 C126 C127 110.9(3) . . ?
C128 C126 C129 118.3(6) . . ?
C122 C126 C129 101.1(4) . . ?
C127 C126 C129 108.3(4) . . ?
C130 C129 C126 122.2(4) . . ?
C129 C130 C133 116.3(5) . . ?
C129 C130 C132 115.6(5) . . ?
C133 C130 C132 110.8(6) . . ?
C129 C130 C131 107.5(5) . . ?
C133 C130 C131 102.0(7) . . ?
C132 C130 C131 102.5(6) . . ?
O22 C134 C135 111.8(3) . . ?
O24 C135 O23 126.8(4) . . ?
O24 C135 C134 114.7(3) . . ?
O23 C135 C134 118.5(3) . . ?
C124 C136 C69 108.6(3) . . ?
O27 Ca3 O15 104.40(14) . . ?
O27 Ca3 O12 84.15(11) . . ?
O15 Ca3 O12 85.05(9) . . ?
O27 Ca3 O25 163.93(14) . . ?
O15 Ca3 O25 88.39(10) . . ?
O12 Ca3 O25 87.37(10) . . ?
O27 Ca3 O26 83.64(14) . . ?
O15 Ca3 O26 170.87(11) . . ?
O12 Ca3 O26 91.57(12) . . ?
O25 Ca3 O26 82.98(10) . . ?
O27 Ca3 O18 102.47(11) . 2_675 ?
O15 Ca3 O18 89.53(9) . 2_675 ?
O12 Ca3 O18 172.34(9) . 2_675 ?
O25 Ca3 O18 87.08(10) . 2_675 ?
O26 Ca3 O18 92.98(12) . 2_675 ?
O27 Ca3 O42 53.5(3) . . ?
O15 Ca3 O42 63.4(3) . . ?
O12 Ca3 O42 112.3(3) . . ?
O25 Ca3 O42 142.5(3) . . ?
O26 Ca3 O42 125.7(3) . . ?
O18 Ca3 O42 69.7(3) 2_675 . ?
O27 S1 C138 106.3(2) . . ?
O27 S1 C137 103.6(2) . . ?
C138 S1 C137 97.6(3) . . ?
S1 O27 Ca3 140.0(2) . . ?
O9 Ca4 O33 100.5(4) 2_685 . ?
O9 Ca4 O21 81.97(13) 2_685 1_565 ?
O33 Ca4 O21 176.6(4) . 1_565 ?
O9 Ca4 O6 100.03(11) 2_685 . ?
O33 Ca4 O6 83.2(4) . . ?
O21 Ca4 O6 94.04(11) 1_565 . ?
O9 Ca4 O30 96.3(2) 2_685 . ?
O33 Ca4 O30 85.7(4) . . ?
O21 Ca4 O30 96.40(19) 1_565 . ?
O6 Ca4 O30 161.7(2) . . ?
O9 Ca4 O31 90.5(2) 2_685 . ?
O33 Ca4 O31 16.7(3) . . ?
O21 Ca4 O31 166.66(19) 1_565 . ?
O6 Ca4 O31 98.13(19) . . ?
O30 Ca4 O31 73.4(2) . . ?
O9 Ca4 O28 164.03(15) 2_685 . ?
O33 Ca4 O28 93.6(4) . . ?
O21 Ca4 O28 84.23(14) 1_565 . ?
O6 Ca4 O28 88.89(13) . . ?
O30 Ca4 O28 77.3(2) . . ?
O31 Ca4 O28 101.4(2) . . ?
O9 Ca4 O32 78.6(3) 2_685 . ?
O33 Ca4 O32 22.3(4) . . ?
O21 Ca4 O32 160.5(2) 1_565 . ?
O6 Ca4 O32 91.1(2) . . ?
O30 Ca4 O32 84.0(3) . . ?
O31 Ca4 O32 15.0(2) . . ?
O28 Ca4 O32 114.7(3) . . ?
O9 Ca4 O29 87.08(17) 2_685 . ?
O33 Ca4 O29 95.3(4) . . ?
O21 Ca4 O29 87.19(17) 1_565 . ?
O6 Ca4 O29 172.88(17) . . ?
O30 Ca4 O29 12.20(19) . . ?
O31 Ca4 O29 81.4(2) . . ?
O28 Ca4 O29 84.25(18) . . ?
O32 Ca4 O29 90.0(3) . . ?
O28 S2 C139 105.0(4) . . ?
O28 S2 C140 104.5(3) . . ?
C139 S2 C140 98.0(5) . . ?
S2 O28 Ca4 137.2(3) . . ?
O29 S3 C142 95.5(5) . . ?
O29 S3 C141 93.9(4) . . ?
C142 S3 C141 91.8(5) . . ?
S3 O29 Ca4 115.0(3) . . ?
O30 S4 C144 103.6(8) . . ?
O30 S4 C143 101.5(5) . . ?
C144 S4 C143 101.7(8) . . ?
S4 O30 Ca4 142.9(4) . . ?
O31 S5 C146 113.3(9) . . ?
O31 S5 C145 111.9(6) . . ?
C146 S5 C145 90.4(10) . . ?
S5 O31 Ca4 150.0(4) . . ?
O32 S6 C148 105.0(6) . . ?
O32 S6 C147 96.9(7) . . ?
C148 S6 C147 102.0(8) . . ?
S6 O32 Ca4 135.1(5) . . ?
O33 S7 C149 103.6(8) . . ?
O33 S7 C150 99.7(8) . . ?
C149 S7 C150 125.8(9) . . ?
S7 O33 Ca4 137.6(8) . . ?
O34 S8 C152 109.0(4) . . ?
O34 S8 C151 109.8(3) . . ?
C152 S8 C151 97.1(4) . . ?
O35 S9 C153 106.4(3) . . ?
O35 S9 C154 108.2(3) . . ?
C153 S9 C154 95.9(4) . . ?
O36 S10 C155 107.3(3) . . ?
O36 S10 C156 106.5(4) . . ?
C155 S10 C156 96.5(4) . . ?
O37 S11 C158 104.1(4) . . ?
O37 S11 C157 107.6(4) . . ?
C158 S11 C157 95.4(5) . . ?
O38 S12 C159 106.5(10) . . ?
O38 S12 C160 105.4(9) . . ?
C159 S12 C160 106.4(12) . . ?
O39 S13 C162 108.5(7) . . ?
O39 S13 C161 108.6(7) . . ?
C162 S13 C161 97.9(8) . . ?
O40 S14 C163 103.6(6) . . ?
O40 S14 C164 106.6(6) . . ?
C163 S14 C164 101.9(7) . . ?
O42 O42 Ca3 159.1(12) 2_675 . ?
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 O11 2.349(2) . ?
Ca1 O2 2.367(2) . ?
Ca1 O8 2.371(2) . ?
Ca1 O5 2.394(3) . ?
Ca1 O1 2.487(2) . ?
Ca1 O4 2.510(2) . ?
Ca1 O7 2.530(2) . ?
Ca1 O10 2.549(2) . ?
O1 C6 1.400(4) . ?
O1 C15 1.456(4) . ?
O2 C16 1.266(4) . ?
O3 C16 1.236(4) . ?
O4 C23 1.397(4) . ?
O4 C32 1.447(4) . ?
O5 C33 1.245(4) . ?
O6 C33 1.252(4) . ?
O6 Ca4 2.311(3) . ?
O7 C40 1.405(4) . ?
O7 C49 1.444(4) . ?
O8 C50 1.244(4) . ?
O9 C50 1.252(4) . ?
O9 Ca4 2.264(3) 2_685 ?
O10 C57 1.399(4) . ?
O10 C66 1.457(4) . ?
O11 C67 1.246(4) . ?
O12 C67 1.253(4) . ?
O12 Ca3 2.341(2) . ?
C1 C6 1.386(5) . ?
C1 C2 1.395(5) . ?
C1 C68 1.524(4) . ?
C2 C3 1.395(5) . ?
C3 C4 1.395(5) . ?
C3 C7 1.535(5) . ?
C4 C5 1.394(5) . ?
C5 C6 1.401(4) . ?
C5 C17 1.520(4) . ?
C7 C9 1.476(7) . ?
C7 C8 1.521(8) . ?
C7 C10 1.609(7) . ?
C10 C11 1.556(8) . ?
C11 C14 1.454(9) . ?
C11 C13 1.526(7) . ?
C11 C12 1.539(9) . ?
C15 C16 1.516(5) . ?
C17 C18 1.520(4) . ?
C18 C23 1.393(4) . ?
C18 C19 1.399(4) . ?
C19 C20 1.381(5) . ?
C20 C21 1.407(5) . ?
C20 C24 1.539(4) . ?
C21 C22 1.386(4) . ?
C22 C23 1.398(4) . ?
C22 C34 1.516(4) . ?
C24 C25 1.527(6) . ?
C24 C26 1.551(6) . ?
C24 C27 1.553(5) . ?
C27 C28 1.550(5) . ?
C28 C30 1.517(6) . ?
C28 C29 1.531(7) . ?
C28 C31 1.538(6) . ?
C32 C33 1.520(5) . ?
C34 C35 1.519(4) . ?
C35 C40 1.389(4) . ?
C35 C36 1.403(5) . ?
C36 C37 1.392(5) . ?
C37 C38 1.398(5) . ?
C37 C41 1.544(5) . ?
C38 C39 1.393(5) . ?
C39 C40 1.398(4) . ?
C39 C51 1.523(4) . ?
C41 C43 1.536(6) . ?
C41 C42 1.543(6) . ?
C41 C44 1.546(5) . ?
C44 C45 1.535(7) . ?
C45 C47 1.513(9) . ?
C45 C46 1.523(9) . ?
C45 C48 1.552(8) . ?
C49 C50 1.513(5) . ?
C51 C52 1.520(5) . ?
C52 C57 1.391(5) . ?
C52 C53 1.401(5) . ?
C53 C54 1.396(5) . ?
C54 C55 1.396(5) . ?
C54 C58 1.542(5) . ?
C55 C56 1.390(5) . ?
C56 C57 1.400(5) . ?
C56 C68 1.527(5) . ?
C58 C59 1.540(6) . ?
C58 C60 1.542(6) . ?
C58 C61 1.556(6) . ?
C61 C62 1.539(6) . ?
C62 C65 1.524(7) . ?
C62 C64 1.531(7) . ?
C62 C63 1.534(7) . ?
C66 C67 1.517(5) . ?
Ca2 O23 2.347(2) . ?
Ca2 O20 2.364(2) . ?
Ca2 O14 2.370(2) . ?
Ca2 O17 2.386(2) . ?
Ca2 O13 2.522(2) . ?
Ca2 O22 2.532(2) . ?
Ca2 O19 2.575(2) . ?
Ca2 O16 2.579(2) . ?
O13 C74 1.405(4) . ?
O13 C83 1.446(4) . ?
O14 C84 1.246(4) . ?
O15 C84 1.250(4) . ?
O15 Ca3 2.283(2) . ?
O16 C91 1.403(4) . ?
O16 C100 1.451(4) . ?
O17 C101 1.247(4) . ?
O18 C101 1.249(4) . ?
O18 Ca3 2.401(2) 2_675 ?
O19 C108 1.397(4) . ?
O19 C117 1.447(4) . ?
O20 C118 1.237(4) . ?
O21 C118 1.268(4) . ?
O21 Ca4 2.297(3) 1_545 ?
O22 C125 1.401(4) . ?
O22 C134 1.452(4) . ?
O23 C135 1.253(4) . ?
O24 C135 1.247(4) . ?
C69 C70 1.383(5) . ?
C69 C74 1.394(4) . ?
C69 C136 1.528(4) . ?
C70 C71 1.410(5) . ?
C71 C72 1.392(5) . ?
C71 C75 1.552(5) . ?
C72 C73 1.408(4) . ?
C73 C74 1.388(4) . ?
C73 C85 1.525(4) . ?
C75 C76 1.533(6) . ?
C75 C77 1.535(6) . ?
C75 C78 1.546(5) . ?
C78 C79 1.555(5) . ?
C79 C82 1.508(7) . ?
C79 C80 1.522(7) . ?
C79 C81 1.545(8) . ?
C83 C84 1.517(5) . ?
C85 C86 1.522(4) . ?
C86 C87 1.397(4) . ?
C86 C91 1.399(4) . ?
C87 C88 1.393(5) . ?
C88 C89 1.390(5) . ?
C88 C92 1.548(4) . ?
C89 C90 1.398(4) . ?
C90 C91 1.395(4) . ?
C90 C102 1.519(4) . ?
C92 C93 1.503(6) . ?
C92 C94 1.523(6) . ?
C92 C95 1.568(6) . ?
C95 C96 1.536(7) . ?
C96 C99 1.486(8) . ?
C96 C98 1.530(8) . ?
C96 C97 1.560(9) . ?
C100 C101 1.530(4) . ?
C102 C103 1.524(4) . ?
C103 C108 1.386(5) . ?
C103 C104 1.397(5) . ?
C104 C105 1.395(5) . ?
C105 C106 1.405(5) . ?
C105 C109 1.536(5) . ?
C106 C107 1.383(5) . ?
C107 C108 1.406(5) . ?
C107 C119 1.525(5) . ?
C109 C111 1.527(6) . ?
C109 C110 1.551(6) . ?
C109 C112 1.555(6) . ?
C112 C113 1.552(6) . ?
C113 C114 1.528(6) . ?
C113 C116 1.534(6) . ?
C113 C115 1.543(6) . ?
C117 C118 1.516(5) . ?
C119 C120 1.520(4) . ?
C120 C121 1.391(5) . ?
C120 C125 1.392(5) . ?
C121 C122 1.399(5) . ?
C122 C123 1.389(5) . ?
C122 C126 1.535(5) . ?
C123 C124 1.397(5) . ?
C124 C125 1.403(4) . ?
C124 C136 1.518(5) . ?
C126 C128 1.477(8) . ?
C126 C127 1.536(6) . ?
C126 C129 1.649(8) . ?
C129 C130 1.482(8) . ?
C130 C133 1.510(10) . ?
C130 C132 1.514(8) . ?
C130 C131 1.555(10) . ?
C134 C135 1.519(5) . ?
Ca3 O27 2.277(3) . ?
Ca3 O25 2.395(3) . ?
Ca3 O26 2.397(3) . ?
Ca3 O18 2.401(2) 2_675 ?
Ca3 O42 2.679(14) . ?
S1 O27 1.514(3) . ?
S1 C138 1.771(5) . ?
S1 C137 1.777(4) . ?
Ca4 O9 2.264(3) 2_685 ?
Ca4 O33 2.266(12) . ?
Ca4 O21 2.297(3) 1_565 ?
Ca4 O30 2.329(6) . ?
Ca4 O31 2.338(6) . ?
Ca4 O28 2.351(3) . ?
Ca4 O32 2.367(8) . ?
Ca4 O29 2.409(6) . ?
S2 O28 1.513(4) . ?
S2 C139 1.775(6) . ?
S2 C140 1.802(9) . ?
S3 O29 1.637(6) . ?
S3 C142 1.855(11) . ?
S3 C141 1.883(9) . ?
S4 O30 1.617(7) . ?
S4 C144 1.733(18) . ?
S4 C143 1.849(11) . ?
S5 O31 1.503(6) . ?
S5 C146 1.734(16) . ?
S5 C145 1.777(11) . ?
S6 O32 1.522(9) . ?
S6 C148 1.767(12) . ?
S6 C147 1.912(14) . ?
S7 O33 1.531(11) . ?
S7 C149 1.763(14) . ?
S7 C150 1.799(15) . ?
S8 O34 1.474(3) . ?
S8 C152 1.737(7) . ?
S8 C151 1.761(6) . ?
S9 O35 1.486(4) . ?
S9 C153 1.774(6) . ?
S9 C154 1.776(6) . ?
S10 O36 1.465(5) . ?
S10 C155 1.751(6) . ?
S10 C156 1.762(7) . ?
S11 O37 1.526(6) . ?
S11 C158 1.783(9) . ?
S11 C157 1.785(9) . ?
S12 O38 1.473(10) . ?
S12 C159 1.797(16) . ?
S12 C160 1.814(15) . ?
S13 O39 1.487(11) . ?
S13 C162 1.771(13) . ?
S13 C161 1.810(12) . ?
S14 O40 1.512(9) . ?
S14 C163 1.791(13) . ?
S14 C164 1.796(13) . ?
O42 O42 1.65(3) 2_675 ?
