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#$Date: 2024-11-17 23:40:04 +0200 (Sun, 17 Nov 2024) $
#$Revision: 295979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/29/4322987.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_4322987
loop_
_publ_author_name
'Scott Chadwick'
'Ulrich Englich'
'Bruce Noll'
'Karin Ruhlandt-Senge'
_publ_section_title
;
 Syntheses and Structure Determinations of Calcium Thiolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4718
_journal_page_last               4725
_journal_paper_doi               10.1021/ic980086l
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C52 H90 Ca O7 S2'
_chemical_formula_weight         931.44
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.0948(4)
_cell_length_b                   16.94080(10)
_cell_length_c                   35.0968(7)
_cell_measurement_reflns_used    6180
_cell_measurement_temperature    150(2)
_cell_volume                     10758.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       ω
_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  0.1686
_diffrn_reflns_av_sigmaI/netI    0.1287
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38413
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        No
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00030(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7020
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.1238
_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)+(0.0000P)²+52.9901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                4779
_reflns_number_total             7020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980086l_3.cif
_cod_data_source_block           Compound_3
_cod_database_code               4322987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.34793(8) 0.46871(8) 0.11354(4) 0.0200(4) Uani 1 1 d . . .
S1 S 0.31128(11) 0.33978(11) 0.16222(5) 0.0215(5) Uani 1 1 d . . .
C1 C 0.3248(4) 0.3497(4) 0.2124(2) 0.0190(11) Uani 1 1 d . . .
C2 C 0.3899(4) 0.3192(4) 0.2301(2) 0.0190(11) Uani 1 1 d . . .
C3 C 0.4097(4) 0.3496(4) 0.2660(2) 0.026(2) Uani 1 1 d . . .
H3A H 0.4543 0.3319 0.2775 0.031 Uiso 1 1 calc R . .
C4 C 0.3673(4) 0.4039(4) 0.2854(2) 0.023(2) Uani 1 1 d . . .
C5 C 0.2979(4) 0.4204(4) 0.2707(2) 0.026(2) Uani 1 1 d . . .
H5A H 0.2656 0.4529 0.2851 0.032 Uiso 1 1 calc R . .
C6 C 0.2731(4) 0.3918(4) 0.2358(2) 0.0190(11) Uani 1 1 d . . .
C7 C 0.4376(4) 0.2512(4) 0.2136(2) 0.023(2) Uani 1 1 d . . .
C8 C 0.4851(4) 0.2773(5) 0.1796(2) 0.037(2) Uani 1 1 d . . .
H8A H 0.5175 0.3207 0.1875 0.055 Uiso 1 1 calc R . .
H8B H 0.4529 0.2951 0.1589 0.055 Uiso 1 1 calc R . .
H8C H 0.5152 0.2328 0.1709 0.055 Uiso 1 1 calc R . .
C9 C 0.3867(4) 0.1825(4) 0.2020(2) 0.033(2) Uani 1 1 d . . .
H9A H 0.3570 0.1662 0.2239 0.050 Uiso 1 1 calc R . .
H9B H 0.4168 0.1380 0.1932 0.050 Uiso 1 1 calc R . .
H9C H 0.3539 0.1997 0.1813 0.050 Uiso 1 1 calc R . .
C10 C 0.4910(4) 0.2168(5) 0.2432(2) 0.039(2) Uani 1 1 d . . .
H10A H 0.5254 0.2580 0.2516 0.059 Uiso 1 1 calc R . .
H10B H 0.5188 0.1732 0.2319 0.059 Uiso 1 1 calc R . .
H10C H 0.4628 0.1974 0.2652 0.059 Uiso 1 1 calc R . .
C11 C 0.3942(5) 0.4450(5) 0.3221(2) 0.031(2) Uani 1 1 d . . .
C12 C 0.4602(6) 0.4051(6) 0.3397(3) 0.074(4) Uani 1 1 d . . .
H12A H 0.4469 0.3511 0.3470 0.110 Uiso 1 1 calc R . .
H12B H 0.4759 0.4345 0.3623 0.110 Uiso 1 1 calc R . .
H12C H 0.5007 0.4036 0.3212 0.110 Uiso 1 1 calc R . .
C13 C 0.3334(6) 0.4488(7) 0.3518(3) 0.086(4) Uani 1 1 d . . .
H13A H 0.3185 0.3951 0.3588 0.129 Uiso 1 1 calc R . .
H13B H 0.2908 0.4772 0.3414 0.129 Uiso 1 1 calc R . .
H13C H 0.3516 0.4765 0.3745 0.129 Uiso 1 1 calc R . .
C14 C 0.4175(7) 0.5284(6) 0.3115(3) 0.089(4) Uani 1 1 d . . .
H14A H 0.4344 0.5562 0.3344 0.133 Uiso 1 1 calc R . .
H14B H 0.3753 0.5565 0.3005 0.133 Uiso 1 1 calc R . .
H14C H 0.4577 0.5261 0.2929 0.133 Uiso 1 1 calc R . .
C15 C 0.1910(4) 0.4052(4) 0.2249(2) 0.0213(19) Uani 1 1 d . . .
C16 C 0.1446(4) 0.4285(5) 0.2599(2) 0.036(2) Uani 1 1 d . . .
H16A H 0.1635 0.4780 0.2705 0.053 Uiso 1 1 calc R . .
H16B H 0.1478 0.3867 0.2791 0.053 Uiso 1 1 calc R . .
H16C H 0.0929 0.4355 0.2522 0.053 Uiso 1 1 calc R . .
C17 C 0.1814(4) 0.4712(4) 0.1954(2) 0.032(2) Uani 1 1 d . . .
H17A H 0.2101 0.4586 0.1726 0.048 Uiso 1 1 calc R . .
H17B H 0.1989 0.5212 0.2062 0.048 Uiso 1 1 calc R . .
H17C H 0.1290 0.4760 0.1887 0.048 Uiso 1 1 calc R . .
C18 C 0.1570(4) 0.3282(4) 0.2102(2) 0.033(2) Uani 1 1 d . . .
H18A H 0.1841 0.3103 0.1877 0.049 Uiso 1 1 calc R . .
H18B H 0.1051 0.3372 0.2035 0.049 Uiso 1 1 calc R . .
H18C H 0.1600 0.2878 0.2302 0.049 Uiso 1 1 calc R . .
S2 S 0.38343(12) 0.55900(12) 0.05014(6) 0.0337(6) Uani 1 1 d . . .
C19 C 0.3928(4) 0.6484(4) 0.0249(2) 0.0200(19) Uani 1 1 d . . .
C20 C 0.4478(4) 0.7054(4) 0.0346(2) 0.0231(19) Uani 1 1 d . . .
C21 C 0.4552(4) 0.7714(4) 0.0112(2) 0.023(2) Uani 1 1 d . . .
H21A H 0.4924 0.8086 0.0178 0.028 Uiso 1 1 calc R . .
C22 C 0.4135(4) 0.7875(4) -0.02068(19) 0.025(2) Uani 1 1 d D A .
C23 C 0.3589(4) 0.7321(4) -0.0288(2) 0.023(2) Uani 1 1 d . . .
H23A H 0.3280 0.7414 -0.0503 0.028 Uiso 1 1 calc R . .
C24 C 0.3468(4) 0.6641(4) -0.0076(2) 0.0187(18) Uani 1 1 d . . .
C25 C 0.5009(4) 0.6982(5) 0.0687(2) 0.030(2) Uani 1 1 d . . .
C26 C 0.5554(5) 0.7678(5) 0.0717(3) 0.051(3) Uani 1 1 d . . .
H26A H 0.5844 0.7715 0.0482 0.077 Uiso 1 1 calc R . .
H26B H 0.5886 0.7593 0.0934 0.077 Uiso 1 1 calc R . .
H26C H 0.5278 0.8170 0.0755 0.077 Uiso 1 1 calc R . .
C27 C 0.5503(4) 0.6234(5) 0.0652(2) 0.038(2) Uani 1 1 d . . .
H27A H 0.5775 0.6250 0.0411 0.057 Uiso 1 1 calc R . .
H27B H 0.5192 0.5761 0.0659 0.057 Uiso 1 1 calc R . .
H27C H 0.5854 0.6221 0.0865 0.057 Uiso 1 1 calc R . .
C28 C 0.4582(4) 0.6962(5) 0.1062(2) 0.035(2) Uani 1 1 d . . .
H28A H 0.4276 0.7437 0.1083 0.053 Uiso 1 1 calc R . .
H28B H 0.4931 0.6944 0.1275 0.053 Uiso 1 1 calc R . .
H28C H 0.4265 0.6493 0.1068 0.053 Uiso 1 1 calc R . .
C29 C 0.4253(3) 0.8597(4) -0.04582(18) 0.035(2) Uani 1 1 d D . .
C30 C 0.3547(6) 0.9087(6) -0.0474(4) 0.053(2) Uani 0.574(7) 1 d PD A 1
H30A H 0.3146 0.8766 -0.0579 0.079 Uiso 0.574(7) 1 calc PR A 1
H30B H 0.3627 0.9549 -0.0637 0.079 Uiso 0.574(7) 1 calc PR A 1
H30C H 0.3416 0.9260 -0.0216 0.079 Uiso 0.574(7) 1 calc PR A 1
C31 C 0.4470(8) 0.8330(6) -0.0859(2) 0.053(2) Uani 0.574(7) 1 d PD A 1
H31A H 0.4076 0.7999 -0.0966 0.079 Uiso 0.574(7) 1 calc PR A 1
H31B H 0.4930 0.8027 -0.0847 0.079 Uiso 0.574(7) 1 calc PR A 1
H31C H 0.4541 0.8794 -0.1022 0.079 Uiso 0.574(7) 1 calc PR A 1
C32 C 0.4880(6) 0.9109(6) -0.0296(3) 0.053(2) Uani 0.574(7) 1 d PD A 1
H32A H 0.5080 0.8859 -0.0066 0.079 Uiso 0.574(7) 1 calc PR A 1
H32B H 0.4687 0.9633 -0.0231 0.079 Uiso 0.574(7) 1 calc PR A 1
H32C H 0.5272 0.9162 -0.0487 0.079 Uiso 0.574(7) 1 calc PR A 1
C30' C 0.3708(8) 0.8578(8) -0.0794(3) 0.053(2) Uani 0.426(7) 1 d PD A 2
H30D H 0.3407 0.8098 -0.0779 0.079 Uiso 0.426(7) 1 calc PR A 2
H30E H 0.3983 0.8582 -0.1034 0.079 Uiso 0.426(7) 1 calc PR A 2
H30F H 0.3385 0.9043 -0.0782 0.079 Uiso 0.426(7) 1 calc PR A 2
C31' C 0.5041(6) 0.8600(8) -0.0614(4) 0.053(2) Uani 0.426(7) 1 d PD A 2
H31D H 0.5076 0.8231 -0.0829 0.079 Uiso 0.426(7) 1 calc PR A 2
H31E H 0.5385 0.8438 -0.0413 0.079 Uiso 0.426(7) 1 calc PR A 2
H31F H 0.5168 0.9133 -0.0701 0.079 Uiso 0.426(7) 1 calc PR A 2
C32' C 0.4119(10) 0.9348(5) -0.0227(4) 0.053(2) Uani 0.426(7) 1 d PD A 2
H32D H 0.3586 0.9439 -0.0203 0.079 Uiso 0.426(7) 1 calc PR A 2
H32E H 0.4348 0.9798 -0.0357 0.079 Uiso 0.426(7) 1 calc PR A 2
H32F H 0.4337 0.9289 0.0027 0.079 Uiso 0.426(7) 1 calc PR A 2
C33 C 0.2835(4) 0.6080(5) -0.0208(2) 0.025(2) Uani 1 1 d . . .
C34 C 0.2233(4) 0.6031(4) 0.0100(2) 0.031(2) Uani 1 1 d . . .
H34A H 0.2058 0.6563 0.0161 0.047 Uiso 1 1 calc R . .
H34B H 0.2438 0.5785 0.0330 0.047 Uiso 1 1 calc R . .
H34C H 0.1819 0.5712 0.0006 0.047 Uiso 1 1 calc R . .
C35 C 0.3124(5) 0.5248(5) -0.0313(2) 0.039(2) Uani 1 1 d . . .
H35A H 0.2709 0.4916 -0.0394 0.059 Uiso 1 1 calc R . .
H35B H 0.3363 0.5010 -0.0091 0.059 Uiso 1 1 calc R . .
H35C H 0.3482 0.5291 -0.0521 0.059 Uiso 1 1 calc R . .
C36 C 0.2435(5) 0.6389(5) -0.0567(2) 0.046(3) Uani 1 1 d . . .
H36A H 0.2236 0.6917 -0.0516 0.070 Uiso 1 1 calc R . .
H36B H 0.2030 0.6031 -0.0633 0.070 Uiso 1 1 calc R . .
H36C H 0.2786 0.6417 -0.0779 0.070 Uiso 1 1 calc R . .
O1 O 0.2093(3) 0.5061(3) 0.10105(14) 0.0279(14) Uani 1 1 d . . .
C37 C 0.1807(4) 0.5828(5) 0.1112(2) 0.036(2) Uani 1 1 d . . .
H37A H 0.1474 0.5785 0.1335 0.043 Uiso 1 1 calc R . .
H37B H 0.1526 0.6057 0.0897 0.043 Uiso 1 1 calc R . .
C38 C 0.2458(5) 0.6336(4) 0.1206(2) 0.034(2) Uani 1 1 d . . .
H38A H 0.2732 0.6480 0.0972 0.041 Uiso 1 1 calc R . .
H38B H 0.2297 0.6826 0.1335 0.041 Uiso 1 1 calc R . .
O2 O 0.2915(3) 0.5873(3) 0.14546(14) 0.0283(14) Uani 1 1 d . . .
C39 C 0.3246(5) 0.6303(5) 0.1757(2) 0.035(2) Uani 1 1 d . . .
H39A H 0.2862 0.6514 0.1930 0.042 Uiso 1 1 calc R . .
H39B H 0.3537 0.6750 0.1655 0.042 Uiso 1 1 calc R . .
C40 C 0.3732(4) 0.5744(5) 0.1962(2) 0.029(2) Uani 1 1 d . . .
H40A H 0.4029 0.6025 0.2156 0.035 Uiso 1 1 calc R . .
H40B H 0.3435 0.5333 0.2091 0.035 Uiso 1 1 calc R . .
O3 O 0.4201(3) 0.5397(3) 0.16816(14) 0.0284(13) Uani 1 1 d . . .
C41 C 0.4797(4) 0.4951(5) 0.1836(2) 0.035(2) Uani 1 1 d . . .
H41A H 0.4612 0.4460 0.1956 0.042 Uiso 1 1 calc R . .
H41B H 0.5066 0.5262 0.2030 0.042 Uiso 1 1 calc R . .
C42 C 0.5297(4) 0.4760(5) 0.1506(2) 0.038(2) Uani 1 1 d . . .
H42A H 0.5546 0.5245 0.1414 0.046 Uiso 1 1 calc R . .
H42B H 0.5680 0.4377 0.1585 0.046 Uiso 1 1 calc R . .
O4 O 0.4855(3) 0.4436(3) 0.12133(15) 0.0296(14) Uani 1 1 d . . .
C43 C 0.5272(5) 0.3956(5) 0.0955(3) 0.046(3) Uani 1 1 d . . .
H43A H 0.5376 0.3436 0.1072 0.055 Uiso 1 1 calc R . .
H43B H 0.5749 0.4214 0.0895 0.055 Uiso 1 1 calc R . .
C44 C 0.4835(5) 0.3853(5) 0.0602(2) 0.039(2) Uani 1 1 d . . .
H44A H 0.4830 0.4351 0.0454 0.046 Uiso 1 1 calc R . .
H44B H 0.5057 0.3435 0.0442 0.046 Uiso 1 1 calc R . .
O5 O 0.4097(3) 0.3637(3) 0.07077(15) 0.0305(14) Uani 1 1 d . . .
C45 C 0.3677(5) 0.3334(5) 0.0400(2) 0.034(2) Uani 1 1 d . . .
H45A H 0.3922 0.2863 0.0292 0.041 Uiso 1 1 calc R . .
H45B H 0.3631 0.3737 0.0197 0.041 Uiso 1 1 calc R . .
C46 C 0.2933(5) 0.3121(5) 0.0549(2) 0.039(2) Uani 1 1 d . . .
H46A H 0.2619 0.2906 0.0343 0.047 Uiso 1 1 calc R . .
H46B H 0.2975 0.2719 0.0753 0.047 Uiso 1 1 calc R . .
O6 O 0.2623(3) 0.3835(3) 0.06965(14) 0.0274(14) Uani 1 1 d . . .
C47 C 0.1883(4) 0.3744(5) 0.0830(2) 0.036(2) Uani 1 1 d . . .
H47A H 0.1880 0.3497 0.1086 0.043 Uiso 1 1 calc R . .
H47B H 0.1597 0.3406 0.0654 0.043 Uiso 1 1 calc R . .
C48 C 0.1555(4) 0.4559(4) 0.0847(2) 0.034(2) Uani 1 1 d . . .
H48A H 0.1425 0.4743 0.0588 0.040 Uiso 1 1 calc R . .
H48B H 0.1101 0.4557 0.1005 0.040 Uiso 1 1 calc R . .
C1S C 0.2825(7) 0.7267(8) 0.3253(4) 0.098(4) Uiso 1 1 d . . .
H1SA H 0.3332 0.7087 0.3314 0.117 Uiso 1 1 calc R . .
H1SB H 0.2821 0.7851 0.3239 0.117 Uiso 1 1 calc R . .
C2S C 0.2564(8) 0.6916(8) 0.2894(4) 0.105(5) Uiso 1 1 d . . .
H2SA H 0.2292 0.7313 0.2742 0.126 Uiso 1 1 calc R . .
H2SB H 0.2988 0.6725 0.2742 0.126 Uiso 1 1 calc R . .
O1S O 0.2081(6) 0.6263(7) 0.2992(3) 0.146(4) Uiso 1 1 d . . .
C4S C 0.1790(9) 0.6473(9) 0.3347(5) 0.137(6) Uiso 1 1 d . . .
H4S1 H 0.1707 0.5994 0.3503 0.164 Uiso 1 1 calc R . .
H4S2 H 0.1309 0.6743 0.3313 0.164 Uiso 1 1 calc R . .
C5S C 0.2298(10) 0.6984(11) 0.3535(5) 0.170(8) Uiso 1 1 d . . .
H5SA H 0.2560 0.6696 0.3740 0.204 Uiso 1 1 calc R . .
H5SB H 0.2032 0.7435 0.3650 0.204 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ca1 O4 118.89(17) . . ?
O2 Ca1 O5 169.85(17) . . ?
O4 Ca1 O5 61.50(17) . . ?
O2 Ca1 O3 60.58(16) . . ?
O4 Ca1 O3 60.54(17) . . ?
O5 Ca1 O3 121.81(18) . . ?
O2 Ca1 O6 117.51(17) . . ?
O4 Ca1 O6 123.44(17) . . ?
O5 Ca1 O6 62.27(17) . . ?
O3 Ca1 O6 168.84(17) . . ?
O2 Ca1 O1 59.60(16) . . ?
O4 Ca1 O1 174.39(17) . . ?
O5 Ca1 O1 118.89(18) . . ?
O3 Ca1 O1 119.29(17) . . ?
O6 Ca1 O1 57.93(16) . . ?
O2 Ca1 S2 90.62(13) . . ?
O4 Ca1 S2 87.23(13) . . ?
O5 Ca1 S2 79.24(13) . . ?
O3 Ca1 S2 102.65(13) . . ?
O6 Ca1 S2 88.22(13) . . ?
O1 Ca1 S2 87.38(12) . . ?
O2 Ca1 S1 104.51(13) . . ?
O4 Ca1 S1 92.02(13) . . ?
O5 Ca1 S1 85.49(13) . . ?
O3 Ca1 S1 91.67(12) . . ?
O6 Ca1 S1 78.04(12) . . ?
O1 Ca1 S1 93.59(12) . . ?
S2 Ca1 S1 163.02(8) . . ?
C1 S1 Ca1 119.1(2) . . ?
C2 C1 C6 117.9(7) . . ?
C2 C1 S1 120.5(5) . . ?
C6 C1 S1 121.5(6) . . ?
C3 C2 C1 117.8(7) . . ?
C3 C2 C7 117.8(7) . . ?
C1 C2 C7 124.3(7) . . ?
C4 C3 C2 123.0(7) . . ?
C3 C4 C5 117.1(7) . . ?
C3 C4 C11 122.5(7) . . ?
C5 C4 C11 120.4(7) . . ?
C4 C5 C6 123.4(7) . . ?
C5 C6 C1 117.9(7) . . ?
C5 C6 C15 118.4(6) . . ?
C1 C6 C15 123.8(7) . . ?
C8 C7 C10 106.5(7) . . ?
C8 C7 C9 110.4(7) . . ?
C10 C7 C9 105.6(6) . . ?
C8 C7 C2 112.8(6) . . ?
C10 C7 C2 112.2(6) . . ?
C9 C7 C2 109.1(6) . . ?
C12 C11 C13 108.2(8) . . ?
C12 C11 C14 107.4(8) . . ?
C13 C11 C14 109.3(8) . . ?
C12 C11 C4 112.9(7) . . ?
C13 C11 C4 111.3(7) . . ?
C14 C11 C4 107.6(7) . . ?
C18 C15 C17 110.5(6) . . ?
C18 C15 C16 105.5(6) . . ?
C17 C15 C16 106.8(6) . . ?
C18 C15 C6 110.1(6) . . ?
C17 C15 C6 112.4(6) . . ?
C16 C15 C6 111.3(6) . . ?
C19 S2 Ca1 154.0(3) . . ?
C20 C19 C24 118.0(6) . . ?
C20 C19 S2 121.9(6) . . ?
C24 C19 S2 120.1(6) . . ?
C21 C20 C19 118.0(7) . . ?
C21 C20 C25 117.5(7) . . ?
C19 C20 C25 124.5(7) . . ?
C22 C21 C20 125.8(7) . . ?
C21 C22 C23 115.0(6) . . ?
C21 C22 C29 123.6(6) . . ?
C23 C22 C29 121.4(6) . . ?
C24 C23 C22 124.1(7) . . ?
C23 C24 C19 119.1(7) . . ?
C23 C24 C33 117.6(7) . . ?
C19 C24 C33 123.3(6) . . ?
C28 C25 C20 110.8(6) . . ?
C28 C25 C26 106.3(7) . . ?
C20 C25 C26 113.1(7) . . ?
C28 C25 C27 109.9(7) . . ?
C20 C25 C27 111.4(7) . . ?
C26 C25 C27 105.1(7) . . ?
C22 C29 C30 109.9(5) . . ?
C22 C29 C31' 110.0(5) . . ?
C30 C29 C31' 140.1(7) . . ?
C22 C29 C32' 109.8(5) . . ?
C30 C29 C32' 55.4(7) . . ?
C31' C29 C32' 109.6(5) . . ?
C22 C29 C31 109.4(5) . . ?
C30 C29 C31 110.0(5) . . ?
C31' C29 C31 55.4(7) . . ?
C32' C29 C31 140.8(7) . . ?
C22 C29 C30' 109.7(5) . . ?
C30 C29 C30' 56.3(7) . . ?
C31' C29 C30' 109.0(5) . . ?
C32' C29 C30' 108.8(5) . . ?
C31 C29 C30' 56.9(7) . . ?
C22 C29 C32 110.0(5) . . ?
C30 C29 C32 108.9(5) . . ?
C31' C29 C32 56.1(7) . . ?
C32' C29 C32 56.7(7) . . ?
C31 C29 C32 108.6(5) . . ?
C30' C29 C32 140.3(7) . . ?
C34 C33 C36 105.1(7) . . ?
C34 C33 C35 111.0(6) . . ?
C36 C33 C35 105.8(7) . . ?
C34 C33 C24 110.2(6) . . ?
C36 C33 C24 112.2(6) . . ?
C35 C33 C24 112.2(6) . . ?
C48 O1 C37 113.3(6) . . ?
C48 O1 Ca1 125.5(4) . . ?
C37 O1 Ca1 121.2(4) . . ?
O1 C37 C38 106.9(6) . . ?
O2 C38 C37 105.9(6) . . ?
C39 O2 C38 114.6(6) . . ?
C39 O2 Ca1 124.9(4) . . ?
C38 O2 Ca1 113.6(4) . . ?
O2 C39 C40 106.6(6) . . ?
O3 C40 C39 106.3(6) . . ?
C41 O3 C40 114.0(6) . . ?
C41 O3 Ca1 114.4(4) . . ?
C40 O3 Ca1 113.5(4) . . ?
O3 C41 C42 106.0(7) . . ?
O4 C42 C41 107.6(6) . . ?
C42 O4 C43 112.5(6) . . ?
C42 O4 Ca1 124.6(5) . . ?
C43 O4 Ca1 122.9(5) . . ?
O4 C43 C44 108.4(7) . . ?
O5 C44 C43 108.2(7) . . ?
C45 O5 C44 113.3(6) . . ?
C45 O5 Ca1 117.4(4) . . ?
C44 O5 Ca1 112.2(4) . . ?
O5 C45 C46 107.8(7) . . ?
O6 C46 C45 106.0(6) . . ?
C47 O6 C46 113.2(6) . . ?
C47 O6 Ca1 114.9(4) . . ?
C46 O6 Ca1 116.6(5) . . ?
O6 C47 C48 106.5(6) . . ?
O1 C48 C47 107.2(6) . . ?
C5S C1S C2S 103.8(12) . . ?
O1S C2S C1S 107.4(11) . . ?
C4S O1S C2S 104.2(12) . . ?
O1S C4S C5S 108.8(15) . . ?
C4S C5S C1S 108.1(15) . . ?
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 O2 2.516(5) . ?
Ca1 O4 2.540(5) . ?
Ca1 O5 2.582(5) . ?
Ca1 O3 2.613(5) . ?
Ca1 O6 2.618(5) . ?
Ca1 O1 2.624(5) . ?
Ca1 S2 2.775(3) . ?
Ca1 S1 2.851(2) . ?
S1 C1 1.785(7) . ?
C1 C2 1.430(10) . ?
C1 C6 1.434(10) . ?
C2 C3 1.409(10) . ?
C2 C7 1.552(10) . ?
C3 C4 1.376(10) . ?
C4 C5 1.386(10) . ?
C4 C11 1.543(10) . ?
C5 C6 1.392(10) . ?
C6 C15 1.551(10) . ?
C7 C8 1.533(10) . ?
C7 C10 1.535(10) . ?
C7 C9 1.539(10) . ?
C11 C12 1.504(12) . ?
C11 C13 1.517(11) . ?
C11 C14 1.519(12) . ?
C15 C18 1.531(10) . ?
C15 C17 1.533(10) . ?
C15 C16 1.539(10) . ?
S2 C19 1.764(7) . ?
C19 C20 1.428(10) . ?
C19 C24 1.438(10) . ?
C20 C21 1.394(10) . ?
C20 C25 1.539(10) . ?
C21 C22 1.376(10) . ?
C22 C23 1.394(10) . ?
C22 C29 1.523(8) . ?
C23 C24 1.389(9) . ?
C24 C33 1.557(10) . ?
C25 C28 1.527(10) . ?
C25 C26 1.542(10) . ?
C25 C27 1.554(10) . ?
C29 C30 1.524(7) . ?
C29 C31' 1.527(8) . ?
C29 C32' 1.529(8) . ?
C29 C31 1.530(7) . ?
C29 C30' 1.536(8) . ?
C29 C32 1.538(7) . ?
C33 C34 1.537(10) . ?
C33 C36 1.545(10) . ?
C33 C35 1.548(10) . ?
O1 C48 1.414(8) . ?
O1 C37 1.443(8) . ?
C37 C38 1.496(11) . ?
C38 O2 1.434(9) . ?
O2 C39 1.419(8) . ?
C39 C40 1.480(10) . ?
C40 O3 1.427(8) . ?
O3 C41 1.424(9) . ?
C41 C42 1.505(11) . ?
C42 O4 1.412(9) . ?
O4 C43 1.434(9) . ?
C43 C44 1.479(11) . ?
C44 O5 1.433(9) . ?
O5 C45 1.417(9) . ?
C45 C46 1.489(11) . ?
C46 O6 1.431(9) . ?
O6 C47 1.427(9) . ?
C47 C48 1.505(10) . ?
C1S C5S 1.453(18) . ?
C1S C2S 1.472(15) . ?
C2S O1S 1.451(14) . ?
O1S C4S 1.398(16) . ?
C4S C5S 1.425(19) . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-17T23:38:10+02:00
;
 Replaced the '&G' character sequence with the backslash character ('\')
 in the '_diffrn_measurement_method' data value.
;
