# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO6198
_database_code_depnum_ccdc_archive 'CCDC 1835240'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24.90 H44.90 Ca I1.02 O4 S0.98, 2(C5 H10 O)'
_chemical_formula_sum            'C34.90 H64.90 Ca I1.02 O6 S0.98'
_chemical_formula_weight         781.50

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1815(5)
_cell_length_b                   13.9528(7)
_cell_length_c                   15.4047(7)
_cell_angle_alpha                96.140(2)
_cell_angle_beta                 111.079(2)
_cell_angle_gamma                112.909(2)
_cell_volume                     1978.53(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    21503
_cell_measurement_theta_min      2.043
_cell_measurement_theta_max      27.484

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    1.044
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21505
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8913
_reflns_number_gt                7490
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+5.8469P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8913
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.42176(8) 0.20191(6) 0.69030(5) 0.01770(16) Uani 1 1 d . . . . .
I1 I 0.24723(3) 0.01082(2) 0.49454(2) 0.02724(8) Uani 1 1 d . . . . .
O1 O 0.2798(3) 0.2870(2) 0.6179(2) 0.0233(6) Uani 1 1 d . . . . .
O2 O 0.2342(3) 0.1161(2) 0.7383(2) 0.0245(6) Uani 1 1 d . . . . .
O3 O 0.5477(3) 0.1050(2) 0.7592(2) 0.0266(6) Uani 1 1 d . . . . .
O4 O 0.5907(3) 0.2879(2) 0.62845(19) 0.0253(6) Uani 1 1 d . . . . .
I2 I 0.604(2) 0.3776(19) 0.8792(14) 0.02724(8) Uani 0.02 1 d . . P A 1
S1 S 0.74133(12) 0.38346(9) 0.93178(7) 0.0264(2) Uani 0.98 1 d . . P A 2
C1 C 0.5684(5) 0.3535(4) 0.8522(3) 0.0239(11) Uani 0.98 1 d . . P A 2
C2 C 0.5390(5) 0.4302(3) 0.8885(3) 0.0256(9) Uani 0.98 1 d . . P A 2
H2A H 0.448875 0.430356 0.856483 0.031 Uiso 0.98 1 calc R U P A 2
C3 C 0.6502(5) 0.5105(3) 0.9770(3) 0.0258(9) Uani 0.98 1 d . . P A 2
H3A H 0.640582 0.567405 1.008793 0.031 Uiso 0.98 1 calc R U P A 2
C4 C 0.7707(4) 0.4976(3) 1.0110(3) 0.0264(9) Uani 0.98 1 d . . P A 2
C5 C 0.9105(5) 0.5662(4) 1.1014(3) 0.0348(11) Uani 0.98 1 d . . P A 2
H5A H 0.902446 0.624597 1.136425 0.052 Uiso 0.98 1 calc R U P A 2
H5B H 0.989757 0.597787 1.083162 0.052 Uiso 0.98 1 calc R U P A 2
H5C H 0.929980 0.520781 1.143362 0.052 Uiso 0.98 1 calc R U P A 2
C6 C 0.3316(5) 0.4029(3) 0.6446(3) 0.0259(9) Uani 1 1 d . . . . .
H6A H 0.436015 0.439195 0.689299 0.031 Uiso 1 1 calc R U . . .
H6B H 0.280634 0.421167 0.679355 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3078(5) 0.4446(3) 0.5562(3) 0.0262(9) Uani 1 1 d . . . . .
H7A H 0.364971 0.431821 0.524248 0.031 Uiso 1 1 calc R U . . .
H7B H 0.341014 0.523852 0.576514 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1479(5) 0.3869(3) 0.4848(3) 0.0270(9) Uani 1 1 d . . . . .
H8A H 0.092721 0.409544 0.512783 0.032 Uiso 1 1 calc R U . . .
H8B H 0.134889 0.407504 0.423773 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0903(5) 0.2640(3) 0.4630(3) 0.0284(9) Uani 1 1 d . . . . .
H9A H -0.015701 0.227653 0.423382 0.034 Uiso 1 1 calc R U . . .
H9B H 0.133713 0.239881 0.425029 0.034 Uiso 1 1 calc R U . . .
C10 C 0.1256(4) 0.2312(3) 0.5560(3) 0.0250(9) Uani 1 1 d . . . . .
H10A H 0.074671 0.249040 0.591015 0.030 Uiso 1 1 calc R U . . .
H10B H 0.091482 0.151746 0.540227 0.030 Uiso 1 1 calc R U . . .
C11 C 0.1742(5) 0.1747(3) 0.7765(3) 0.0264(9) Uani 1 1 d . . . . .
H11A H 0.072804 0.149962 0.729543 0.032 Uiso 1 1 calc R U . . .
H11B H 0.229290 0.253196 0.785389 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1792(5) 0.1571(4) 0.8728(3) 0.0327(10) Uani 1 1 d . . . . .
H12A H 0.134153 0.195875 0.896409 0.039 Uiso 1 1 calc R U . . .
H12B H 0.280931 0.186964 0.921438 0.039 Uiso 1 1 calc R U . . .
C13 C 0.0988(5) 0.0360(4) 0.8608(4) 0.0346(11) Uani 1 1 d . . . . .
H13A H 0.113086 0.024296 0.925312 0.041 Uiso 1 1 calc R U . . .
H13B H -0.005929 0.009018 0.820906 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1537(5) -0.0270(4) 0.8122(4) 0.0345(10) Uani 1 1 d . . . . .
H14A H 0.253534 -0.009159 0.857229 0.041 Uiso 1 1 calc R U . . .
H14B H 0.092229 -0.105854 0.797196 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1515(5) 0.0006(3) 0.7196(3) 0.0291(9) Uani 1 1 d . . . . .
H15A H 0.192463 -0.038208 0.691201 0.035 Uiso 1 1 calc R U . . .
H15B H 0.050516 -0.023933 0.672061 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5491(5) 0.0755(4) 0.8459(3) 0.0290(9) Uani 1 1 d . . . . .
H16A H 0.478116 -0.001708 0.828191 0.035 Uiso 1 1 calc R U . . .
H16B H 0.519765 0.120034 0.879892 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6972(5) 0.0921(4) 0.9137(3) 0.0313(10) Uani 1 1 d . . . . .
H17A H 0.692806 0.066270 0.970424 0.038 Uiso 1 1 calc R U . . .
H17B H 0.766188 0.170482 0.937661 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7502(5) 0.0301(4) 0.8615(3) 0.0355(11) Uani 1 1 d . . . . .
H18A H 0.851436 0.048623 0.904115 0.043 Uiso 1 1 calc R U . . .
H18B H 0.690206 -0.049020 0.846403 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7410(6) 0.0600(5) 0.7679(3) 0.0412(13) Uani 1 1 d . . . . .
H19A H 0.809871 0.137339 0.783390 0.049 Uiso 1 1 calc R U . . .
H19B H 0.767193 0.015252 0.731314 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5887(5) 0.0408(4) 0.7064(3) 0.0352(11) Uani 1 1 d . . . . .
H20A H 0.583164 0.060820 0.645819 0.042 Uiso 1 1 calc R U . . .
H20B H 0.520569 -0.037162 0.688484 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5486(5) 0.2984(4) 0.5309(3) 0.0293(9) Uani 1 1 d . . . . .
H21A H 0.582819 0.376249 0.533961 0.035 Uiso 1 1 calc R U . . .
H21B H 0.441956 0.261101 0.495040 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6110(5) 0.2501(4) 0.4773(3) 0.0284(9) Uani 1 1 d . . . . .
H22A H 0.583515 0.260959 0.411811 0.034 Uiso 1 1 calc R U . . .
H22B H 0.570318 0.171027 0.469276 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7752(5) 0.3029(4) 0.5323(3) 0.0293(9) Uani 1 1 d . . . . .
H23A H 0.813075 0.264701 0.500150 0.035 Uiso 1 1 calc R U . . .
H23B H 0.817214 0.379670 0.531950 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8181(5) 0.2972(4) 0.6367(3) 0.0336(10) Uani 1 1 d . . . . .
H24A H 0.789309 0.220639 0.637222 0.040 Uiso 1 1 calc R U . . .
H24B H 0.924341 0.338910 0.674316 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7462(5) 0.3430(4) 0.6842(3) 0.0328(10) Uani 1 1 d . . . . .
H25A H 0.771631 0.334843 0.750557 0.039 Uiso 1 1 calc R U . . .
H25B H 0.782755 0.421499 0.689682 0.039 Uiso 1 1 calc R U . . .
O1TB O 0.3357(5) 0.6281(3) 0.7294(3) 0.0610(11) Uani 1 1 d . . . . .
C1TB C 0.3950(6) 0.6360(5) 0.8322(5) 0.0538(15) Uani 1 1 d . . . . .
H1TA H 0.484649 0.628446 0.851236 0.065 Uiso 1 1 calc R U . . .
H1TB H 0.324926 0.575865 0.844310 0.065 Uiso 1 1 calc R U . . .
C2TB C 0.4274(6) 0.7416(5) 0.8925(4) 0.0583(16) Uani 1 1 d . . . . .
H2TA H 0.503585 0.801715 0.884765 0.070 Uiso 1 1 calc R U . . .
H2TB H 0.463832 0.743453 0.961774 0.070 Uiso 1 1 calc R U . . .
C3TB C 0.2945(8) 0.7567(6) 0.8624(4) 0.0632(18) Uani 1 1 d . . . . .
H3TA H 0.320195 0.831281 0.896259 0.076 Uiso 1 1 calc R U . . .
H3TB H 0.225178 0.704957 0.881407 0.076 Uiso 1 1 calc R U . . .
C4TB C 0.2228(6) 0.7377(4) 0.7510(4) 0.0462(13) Uani 1 1 d . . . . .
H4TA H 0.127663 0.736869 0.730765 0.055 Uiso 1 1 calc R U . . .
H4TB H 0.284241 0.797434 0.733223 0.055 Uiso 1 1 calc R U . . .
C5TB C 0.2042(6) 0.6327(4) 0.7010(4) 0.0428(12) Uani 1 1 d . . . . .
H5TA H 0.137025 0.573065 0.715458 0.051 Uiso 1 1 calc R U . . .
H5TB H 0.160473 0.621454 0.629921 0.051 Uiso 1 1 calc R U . . .
O1TA O 0.1548(6) 0.3628(4) 0.2574(3) 0.0730(14) Uani 1 1 d . . . . .
C1TA C 0.1092(8) 0.3654(5) 0.1592(5) 0.0646(19) Uani 1 1 d . . . . .
H1TC H 0.185966 0.427491 0.153964 0.078 Uiso 1 1 calc R U . . .
H1TD H 0.021657 0.375953 0.138326 0.078 Uiso 1 1 calc R U . . .
C2TA C 0.0769(5) 0.2624(4) 0.0938(4) 0.0414(12) Uani 1 1 d . . . . .
H2TC H -0.004769 0.200856 0.095324 0.050 Uiso 1 1 calc R U . . .
H2TD H 0.047855 0.267084 0.026310 0.050 Uiso 1 1 calc R U . . .
C3TA C 0.2054(7) 0.2422(6) 0.1245(4) 0.0572(17) Uani 1 1 d . . . . .
H3TC H 0.280683 0.295769 0.111082 0.069 Uiso 1 1 calc R U . . .
H3TD H 0.177589 0.168679 0.086861 0.069 Uiso 1 1 calc R U . . .
C4TA C 0.2656(7) 0.2514(6) 0.2329(4) 0.0588(17) Uani 1 1 d . . . . .
H4TC H 0.198550 0.188478 0.244426 0.071 Uiso 1 1 calc R U . . .
H4TE H 0.359784 0.250423 0.254930 0.071 Uiso 1 1 calc R U . . .
C5TA C 0.2842(7) 0.3537(5) 0.2891(4) 0.067(2) Uani 1 1 d . . . . .
H5TE H 0.318559 0.356581 0.358676 0.080 Uiso 1 1 calc R U . . .
H5TC H 0.359061 0.416275 0.282782 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O3 2.377(3) . ?
Ca1 O1 2.377(3) . ?
Ca1 O4 2.386(3) . ?
Ca1 O2 2.392(3) . ?
Ca1 C1 2.572(5) . ?
Ca1 I2 2.992(19) . ?
Ca1 I1 3.1634(8) . ?
O1 C6 1.441(5) . ?
O1 C10 1.449(5) . ?
O2 C11 1.440(5) . ?
O2 C15 1.445(5) . ?
O3 C16 1.437(5) . ?
O3 C20 1.451(5) . ?
O4 C21 1.447(5) . ?
O4 C25 1.447(5) . ?
S1 C1 1.724(5) . ?
S1 C4 1.738(4) . ?
C1 C2 1.358(7) . ?
C2 C3 1.424(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.351(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.511(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.514(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.527(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.526(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.513(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.513(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.526(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.523(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.510(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.514(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.529(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.522(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.516(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.512(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.524(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.522(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
O1TB C5TB 1.404(7) . ?
O1TB C1TB 1.452(7) . ?
C1TB C2TB 1.488(8) . ?
C1TB H1TA 0.9900 . ?
C1TB H1TB 0.9900 . ?
C2TB C3TB 1.496(8) . ?
C2TB H2TA 0.9900 . ?
C2TB H2TB 0.9900 . ?
C3TB C4TB 1.551(7) . ?
C3TB H3TA 0.9900 . ?
C3TB H3TB 0.9900 . ?
C4TB C5TB 1.481(7) . ?
C4TB H4TA 0.9900 . ?
C4TB H4TB 0.9900 . ?
C5TB H5TA 0.9900 . ?
C5TB H5TB 0.9900 . ?
O1TA C5TA 1.413(8) . ?
O1TA C1TA 1.421(7) . ?
C1TA C2TA 1.494(8) . ?
C1TA H1TC 0.9900 . ?
C1TA H1TD 0.9900 . ?
C2TA C3TA 1.491(7) . ?
C2TA H2TC 0.9900 . ?
C2TA H2TD 0.9900 . ?
C3TA C4TA 1.528(7) . ?
C3TA H3TC 0.9900 . ?
C3TA H3TD 0.9900 . ?
C4TA C5TA 1.485(9) . ?
C4TA H4TC 0.9900 . ?
C4TA H4TE 0.9900 . ?
C5TA H5TE 0.9900 . ?
C5TA H5TC 0.9900 . ?

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
O3 Ca1 O1 175.79(11) . . ?
O3 Ca1 O4 91.49(10) . . ?
O1 Ca1 O4 91.69(10) . . ?
O3 Ca1 O2 93.32(10) . . ?
O1 Ca1 O2 83.36(10) . . ?
O4 Ca1 O2 174.25(10) . . ?
O3 Ca1 C1 89.70(14) . . ?
O1 Ca1 C1 92.90(14) . . ?
O4 Ca1 C1 92.82(14) . . ?
O2 Ca1 C1 90.35(14) . . ?
O3 Ca1 I2 87.8(5) . . ?
O1 Ca1 I2 94.9(5) . . ?
O4 Ca1 I2 91.1(5) . . ?
O2 Ca1 I2 92.3(5) . . ?
O3 Ca1 I1 88.25(7) . . ?
O1 Ca1 I1 89.15(7) . . ?
O4 Ca1 I1 87.30(7) . . ?
O2 Ca1 I1 89.71(7) . . ?
C1 Ca1 I1 177.95(13) . . ?
I2 Ca1 I1 175.7(5) . . ?
C6 O1 C10 110.6(3) . . ?
C6 O1 Ca1 123.3(2) . . ?
C10 O1 Ca1 125.2(2) . . ?
C11 O2 C15 110.8(3) . . ?
C11 O2 Ca1 122.5(2) . . ?
C15 O2 Ca1 126.0(2) . . ?
C16 O3 C20 111.2(3) . . ?
C16 O3 Ca1 121.6(2) . . ?
C20 O3 Ca1 124.4(2) . . ?
C21 O4 C25 111.2(3) . . ?
C21 O4 Ca1 123.3(2) . . ?
C25 O4 Ca1 125.2(2) . . ?
C1 S1 C4 95.5(2) . . ?
C2 C1 S1 106.5(3) . . ?
C2 C1 Ca1 130.3(3) . . ?
S1 C1 Ca1 122.9(3) . . ?
C1 C2 C3 116.6(4) . . ?
C1 C2 H2A 121.7 . . ?
C3 C2 H2A 121.7 . . ?
C4 C3 C2 113.1(4) . . ?
C4 C3 H3A 123.4 . . ?
C2 C3 H3A 123.4 . . ?
C3 C4 C5 128.6(4) . . ?
C3 C4 S1 108.3(3) . . ?
C5 C4 S1 123.1(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C6 C7 111.4(3) . . ?
O1 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
O1 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 110.2(3) . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 110.2(3) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 110.9(3) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O1 C10 C9 110.9(3) . . ?
O1 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
O2 C11 C12 111.2(3) . . ?
O2 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
O2 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 109.9(4) . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 110.5(4) . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 110.9(4) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
O2 C15 C14 110.8(4) . . ?
O2 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O3 C16 C17 111.6(3) . . ?
O3 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
O3 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 110.7(4) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 109.7(4) . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C18 109.7(4) . . ?
C20 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O3 C20 C19 110.6(4) . . ?
O3 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
O4 C21 C22 111.2(3) . . ?
O4 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
O4 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 110.9(4) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 109.6(3) . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C23 111.0(4) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
O4 C25 C24 111.2(3) . . ?
O4 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
O4 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C5TB O1TB C1TB 109.4(4) . . ?
O1TB C1TB C2TB 111.4(4) . . ?
O1TB C1TB H1TA 109.3 . . ?
C2TB C1TB H1TA 109.3 . . ?
O1TB C1TB H1TB 109.3 . . ?
C2TB C1TB H1TB 109.3 . . ?
H1TA C1TB H1TB 108.0 . . ?
C1TB C2TB C3TB 110.3(5) . . ?
C1TB C2TB H2TA 109.6 . . ?
C3TB C2TB H2TA 109.6 . . ?
C1TB C2TB H2TB 109.6 . . ?
C3TB C2TB H2TB 109.6 . . ?
H2TA C2TB H2TB 108.1 . . ?
C2TB C3TB C4TB 110.6(5) . . ?
C2TB C3TB H3TA 109.5 . . ?
C4TB C3TB H3TA 109.5 . . ?
C2TB C3TB H3TB 109.5 . . ?
C4TB C3TB H3TB 109.5 . . ?
H3TA C3TB H3TB 108.1 . . ?
C5TB C4TB C3TB 109.3(4) . . ?
C5TB C4TB H4TA 109.8 . . ?
C3TB C4TB H4TA 109.8 . . ?
C5TB C4TB H4TB 109.8 . . ?
C3TB C4TB H4TB 109.8 . . ?
H4TA C4TB H4TB 108.3 . . ?
O1TB C5TB C4TB 112.2(5) . . ?
O1TB C5TB H5TA 109.2 . . ?
C4TB C5TB H5TA 109.2 . . ?
O1TB C5TB H5TB 109.2 . . ?
C4TB C5TB H5TB 109.2 . . ?
H5TA C5TB H5TB 107.9 . . ?
C5TA O1TA C1TA 109.6(4) . . ?
O1TA C1TA C2TA 111.1(4) . . ?
O1TA C1TA H1TC 109.4 . . ?
C2TA C1TA H1TC 109.4 . . ?
O1TA C1TA H1TD 109.4 . . ?
C2TA C1TA H1TD 109.4 . . ?
H1TC C1TA H1TD 108.0 . . ?
C3TA C2TA C1TA 111.0(5) . . ?
C3TA C2TA H2TC 109.4 . . ?
C1TA C2TA H2TC 109.4 . . ?
C3TA C2TA H2TD 109.4 . . ?
C1TA C2TA H2TD 109.4 . . ?
H2TC C2TA H2TD 108.0 . . ?
C2TA C3TA C4TA 110.3(4) . . ?
C2TA C3TA H3TC 109.6 . . ?
C4TA C3TA H3TC 109.6 . . ?
C2TA C3TA H3TD 109.6 . . ?
C4TA C3TA H3TD 109.6 . . ?
H3TC C3TA H3TD 108.1 . . ?
C5TA C4TA C3TA 110.2(5) . . ?
C5TA C4TA H4TC 109.6 . . ?
C3TA C4TA H4TC 109.6 . . ?
C5TA C4TA H4TE 109.6 . . ?
C3TA C4TA H4TE 109.6 . . ?
H4TC C4TA H4TE 108.1 . . ?
O1TA C5TA C4TA 112.4(5) . . ?
O1TA C5TA H5TE 109.1 . . ?
C4TA C5TA H5TE 109.1 . . ?
O1TA C5TA H5TC 109.1 . . ?
C4TA C5TA H5TC 109.1 . . ?
H5TE C5TA H5TC 107.9 . . ?

_refine_diff_density_max         1.583
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.115

