# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_c2c
_database_code_depnum_ccdc_archive 'CCDC 2050230'
loop_
_audit_author_name
_audit_author_address
'Angel Ugrinov'
;North Dakota State University
United States of America
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H32 Ca3 O22, 2(H2 O)'
_chemical_formula_sum            'C32 H36 Ca3 O24'
_chemical_formula_weight         924.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.4643(5)
_cell_length_b                   11.4906(2)
_cell_length_c                   16.2903(4)
_cell_angle_alpha                90
_cell_angle_beta                 122.7750(10)
_cell_angle_gamma                90
_cell_volume                     3692.95(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    105.0
_cell_measurement_theta_max      66.645
_cell_measurement_theta_min      4.45
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.359
_exptl_absorpt_coefficient_mu    4.776
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0789 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.7682.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21879
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.703
_diffrn_reflns_theta_max         66.703
_diffrn_reflns_theta_min         4.453
_diffrn_ambient_temperature      105.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.64
_diffrn_source_power             0.0286848
_diffrn_source_voltage           44.82
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3033
_reflns_number_total             3272
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+8.8038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Ca2-H1SA \\sim Ca2-H1SB
 with sigma of 0.02
3. Others
 Sof(O4S)=Sof(H4SA)=Sof(H4SB)=1-FVAR(1)
 Sof(O5S)=Sof(H5SA)=Sof(H5SB)=FVAR(1)
4.a Free rotating group:
 O1S(H1SA,H1SB), O5S(H5SA,H5SB), O4S(H4SA,H4SB)
4.b Rotating group:
 O2S(H2SA,H2SB), O3S(H3SA,H3SB)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C7(H7), C11(H11)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ca2 Ca 0.41365(2) 0.05830(4) 0.45581(3) 0.01422(13) Uani 1 1 d D . . . .
Ca1 Ca 0.500000 0.32175(5) 0.250000 0.01627(16) Uani 1 2 d S T P . .
O2 O 0.47354(7) 0.88255(13) 0.46838(11) 0.0177(3) Uani 1 1 d . . . . .
O7 O 0.39226(7) 0.25075(12) 0.40878(11) 0.0162(3) Uani 1 1 d . . . . .
O1 O 0.37606(8) 0.85018(13) 0.45486(12) 0.0179(3) Uani 1 1 d . . . . .
O3 O 0.42909(8) 0.36323(13) 0.31720(11) 0.0175(3) Uani 1 1 d . . . . .
O8 O 0.30093(8) 0.12157(13) 0.40979(12) 0.0185(3) Uani 1 1 d . . . . .
O4 O 0.52377(8) 0.50672(13) 0.35136(11) 0.0172(3) Uani 1 1 d . . . . .
O6 O 0.12126(8) 0.53654(13) 0.20819(12) 0.0205(3) Uani 1 1 d . . . . .
O5 O 0.08960(8) 0.38398(14) 0.25950(12) 0.0199(3) Uani 1 1 d . . . . .
O1S O 0.45253(8) 0.07576(15) 0.62168(12) 0.0217(4) Uani 1 1 d G . . . .
H1SA H 0.429871 0.091013 0.648553 0.032 Uiso 1 1 d DG U . . .
H1SB H 0.494289 0.092848 0.666416 0.032 Uiso 1 1 d DG U . . .
O2S O 0.38599(9) 0.28614(15) 0.11456(12) 0.0266(4) Uani 1 1 d . . . . .
H2SA H 0.362882 0.251947 0.135370 0.040 Uiso 1 1 d R U . . .
H2SB H 0.386662 0.235419 0.075132 0.040 Uiso 1 1 d R U . . .
O3S O 0.51192(9) 0.15558(15) 0.17410(14) 0.0289(4) Uani 1 1 d . . . . .
H3SA H 0.552592 0.126470 0.211466 0.043 Uiso 1 1 d R U . . .
H3SB H 0.484971 0.100491 0.170355 0.043 Uiso 1 1 d R U . . .
C6 C 0.37508(11) 0.50040(18) 0.36690(15) 0.0145(4) Uani 1 1 d . . . . .
C4 C 0.47679(11) 0.54976(19) 0.36980(16) 0.0150(4) Uani 1 1 d . . . . .
C5 C 0.42602(11) 0.46914(18) 0.35110(15) 0.0148(4) Uani 1 1 d . . . . .
C13 C 0.33292(11) 0.30053(18) 0.37707(15) 0.0146(4) Uani 1 1 d . . . . .
C12 C 0.32017(11) 0.41875(18) 0.34961(16) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.42597(11) 0.69293(18) 0.41733(15) 0.0147(4) Uani 1 1 d . . . . .
C3 C 0.47659(11) 0.66073(18) 0.40141(15) 0.0151(4) Uani 1 1 d . . . . .
H3 H 0.510588 0.714924 0.412292 0.018 Uiso 1 1 calc R U . . .
C15 C 0.21686(11) 0.27755(19) 0.33571(16) 0.0162(4) Uani 1 1 d . . . . .
H15 H 0.182504 0.230928 0.333184 0.019 Uiso 1 1 calc R U . . .
C10 C 0.20309(11) 0.39282(19) 0.30121(15) 0.0157(4) Uani 1 1 d . . . . .
C7 C 0.37615(11) 0.61318(18) 0.40041(15) 0.0145(4) Uani 1 1 d . . . . .
H7 H 0.342053 0.635670 0.411823 0.017 Uiso 1 1 calc R U . . .
C11 C 0.25458(11) 0.46150(18) 0.30976(15) 0.0153(4) Uani 1 1 d . . . . .
H11 H 0.244991 0.539909 0.287883 0.018 Uiso 1 1 calc R U . . .
C14 C 0.28061(11) 0.23351(18) 0.37302(16) 0.0155(4) Uani 1 1 d . . . . .
C1 C 0.42498(11) 0.81443(18) 0.44966(16) 0.0157(4) Uani 1 1 d . . . . .
C9 C 0.13332(11) 0.44035(19) 0.25414(16) 0.0165(5) Uani 1 1 d . . . . .
C8 C 0.57897(12) 0.5819(2) 0.37285(18) 0.0218(5) Uani 1 1 d . . . . .
H8A H 0.609686 0.540957 0.359340 0.033 Uiso 1 1 calc R U . . .
H8B H 0.603674 0.604243 0.441860 0.033 Uiso 1 1 calc R U . . .
H8C H 0.561301 0.651758 0.332047 0.033 Uiso 1 1 calc R U . . .
C16 C 0.25406(13) 0.0532(2) 0.4202(2) 0.0269(6) Uani 1 1 d . . . . .
H16A H 0.213515 0.037730 0.355550 0.040 Uiso 1 1 calc R U . . .
H16B H 0.241233 0.095832 0.459894 0.040 Uiso 1 1 calc R U . . .
H16C H 0.275403 -0.020684 0.452132 0.040 Uiso 1 1 calc R U . . .
O5S O 0.2908(7) 0.2244(11) 0.1497(6) 0.027(2) Uani 0.42(2) 1 d G . P A 1
H5SA H 0.318121 0.170239 0.188231 0.040 Uiso 0.42(2) 1 d G U P A 1
H5SB H 0.263034 0.188603 0.095149 0.040 Uiso 0.42(2) 1 d G U P A 1
O4S O 0.2691(5) 0.2706(12) 0.1350(4) 0.0376(18) Uani 0.58(2) 1 d G . P A 2
H4SA H 0.229906 0.299611 0.118020 0.056 Uiso 0.58(2) 1 d G U P A 2
H4SB H 0.292926 0.273838 0.198417 0.056 Uiso 0.58(2) 1 d G U P A 2


_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
Ca2 Ca2 3.7378(8) 5_656 ?
Ca2 O2 2.3354(15) 5_666 ?
Ca2 O2 2.4048(15) 1_545 ?
Ca2 O7 2.3049(15) . ?
Ca2 O1 2.5461(15) 1_545 ?
Ca2 O8 2.4370(15) . ?
Ca2 O6 2.3454(17) 4_545 ?
Ca2 O1S 2.3463(16) . ?
Ca2 C13 3.217(2) . ?
Ca2 C1 2.822(2) 1_545 ?
Ca1 O3 2.4832(15) 2_655 ?
Ca1 O3 2.4833(15) . ?
Ca1 O4 2.5608(16) 2_655 ?
Ca1 O4 2.5608(16) . ?
Ca1 O2S 2.4086(17) 2_655 ?
Ca1 O2S 2.4086(17) . ?
Ca1 O3S 2.3722(18) . ?
Ca1 O3S 2.3722(18) 2_655 ?
Ca1 H3SB 2.7885 . ?
O2 C1 1.276(3) . ?
O7 C13 1.324(3) . ?
O1 C1 1.264(3) . ?
O3 C5 1.354(3) . ?
O8 C14 1.390(3) . ?
O8 C16 1.434(3) . ?
O4 C4 1.382(3) . ?
O4 C8 1.433(3) . ?
O6 C9 1.278(3) . ?
O5 C9 1.256(3) . ?
O1S H1SA 0.8701 . ?
O1S H1SB 0.8699 . ?
O2S H2SA 0.8732 . ?
O2S H2SB 0.8737 . ?
O3S H3SA 0.8742 . ?
O3S H3SB 0.8733 . ?
C6 C5 1.399(3) . ?
C6 C12 1.492(3) . ?
C6 C7 1.401(3) . ?
C4 C5 1.406(3) . ?
C4 C3 1.376(3) . ?
C13 C12 1.411(3) . ?
C13 C14 1.420(3) . ?
C12 C11 1.396(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.390(3) . ?
C2 C1 1.497(3) . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C15 C10 1.406(3) . ?
C15 C14 1.371(3) . ?
C10 C11 1.386(3) . ?
C10 C9 1.486(3) . ?
C7 H7 0.9500 . ?
C11 H11 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O5S H5SA 0.8700 . ?
O5S H5SB 0.8698 . ?
O4S H4SA 0.8700 . ?
O4S H4SB 0.8698 . ?

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 Ca2 Ca2 38.61(4) 5_666 5_656 ?
O2 Ca2 Ca2 37.30(4) 1_545 5_656 ?
O2 Ca2 O2 75.91(6) 5_666 1_545 ?
O2 Ca2 O1 124.49(5) 5_666 1_545 ?
O2 Ca2 O1 52.86(5) 1_545 1_545 ?
O2 Ca2 O8 143.76(5) 5_666 . ?
O2 Ca2 O8 139.77(5) 1_545 . ?
O2 Ca2 O6 103.32(6) 5_666 4_545 ?
O2 Ca2 O1S 75.13(6) 5_666 . ?
O2 Ca2 C13 162.04(6) 1_545 . ?
O2 Ca2 C13 102.32(5) 5_666 . ?
O2 Ca2 C1 26.76(6) 1_545 1_545 ?
O2 Ca2 C1 101.90(6) 5_666 1_545 ?
O7 Ca2 Ca2 117.88(4) . 5_656 ?
O7 Ca2 O2 147.79(6) . 1_545 ?
O7 Ca2 O2 82.94(5) . 5_666 ?
O7 Ca2 O1 152.47(5) . 1_545 ?
O7 Ca2 O8 66.84(5) . . ?
O7 Ca2 O6 81.07(6) . 4_545 ?
O7 Ca2 O1S 100.35(6) . . ?
O7 Ca2 C13 20.31(5) . . ?
O7 Ca2 C1 161.58(6) . 1_545 ?
O1 Ca2 Ca2 88.02(4) 1_545 5_656 ?
O1 Ca2 C13 133.07(5) 1_545 . ?
O1 Ca2 C1 26.61(6) 1_545 1_545 ?
O8 Ca2 Ca2 174.34(4) . 5_656 ?
O8 Ca2 O1 87.91(5) . 1_545 ?
O8 Ca2 C13 46.57(5) . . ?
O8 Ca2 C1 113.12(6) . 1_545 ?
O6 Ca2 Ca2 92.17(4) 4_545 5_656 ?
O6 Ca2 O2 80.51(6) 4_545 1_545 ?
O6 Ca2 O1 89.24(5) 4_545 1_545 ?
O6 Ca2 O8 91.70(6) 4_545 . ?
O6 Ca2 O1S 177.69(6) 4_545 . ?
O6 Ca2 C13 82.58(6) 4_545 . ?
O6 Ca2 C1 80.52(6) 4_545 1_545 ?
O1S Ca2 Ca2 85.55(4) . 5_656 ?
O1S Ca2 O2 97.40(6) . 1_545 ?
O1S Ca2 O1 90.27(6) . 1_545 ?
O1S Ca2 O8 90.54(6) . . ?
O1S Ca2 C13 99.39(6) . . ?
O1S Ca2 C1 98.07(6) . 1_545 ?
C13 Ca2 Ca2 138.18(4) . 5_656 ?
C1 Ca2 Ca2 63.54(5) 1_545 5_656 ?
C1 Ca2 C13 153.06(6) 1_545 . ?
O3 Ca1 O3 157.87(7) 2_655 . ?
O3 Ca1 O4 99.25(5) . 2_655 ?
O3 Ca1 O4 61.35(5) . . ?
O3 Ca1 O4 99.26(5) 2_655 . ?
O3 Ca1 O4 61.35(5) 2_655 2_655 ?
O3 Ca1 H3SB 85.2 2_655 . ?
O3 Ca1 H3SB 115.7 . . ?
O4 Ca1 O4 67.80(7) 2_655 . ?
O4 Ca1 H3SB 170.1 . . ?
O4 Ca1 H3SB 121.9 2_655 . ?
O2S Ca1 O3 107.80(6) . 2_655 ?
O2S Ca1 O3 76.08(5) . . ?
O2S Ca1 O3 107.81(6) 2_655 . ?
O2S Ca1 O3 76.08(5) 2_655 2_655 ?
O2S Ca1 O4 78.70(5) . 2_655 ?
O2S Ca1 O4 118.55(6) . . ?
O2S Ca1 O4 118.55(6) 2_655 2_655 ?
O2S Ca1 O4 78.70(5) 2_655 . ?
O2S Ca1 O2S 160.44(9) . 2_655 ?
O2S Ca1 H3SB 94.0 2_655 . ?
O2S Ca1 H3SB 67.7 . . ?
O3S Ca1 O3 68.19(6) . 2_655 ?
O3S Ca1 O3 132.88(6) . . ?
O3S Ca1 O3 68.19(6) 2_655 . ?
O3S Ca1 O3 132.88(6) 2_655 2_655 ?
O3S Ca1 O4 112.21(6) . 2_655 ?
O3S Ca1 O4 163.36(5) . . ?
O3S Ca1 O4 163.36(5) 2_655 2_655 ?
O3S Ca1 O4 112.21(6) 2_655 . ?
O3S Ca1 O2S 76.80(6) . . ?
O3S Ca1 O2S 87.41(6) 2_655 . ?
O3S Ca1 O2S 76.80(6) 2_655 2_655 ?
O3S Ca1 O2S 87.41(6) . 2_655 ?
O3S Ca1 O3S 72.80(9) 2_655 . ?
O3S Ca1 H3SB 17.2 . . ?
O3S Ca1 H3SB 59.2 2_655 . ?
Ca2 O2 Ca2 104.09(6) 5_666 1_565 ?
C1 O2 Ca2 156.18(14) . 5_666 ?
C1 O2 Ca2 95.16(12) . 1_565 ?
C13 O7 Ca2 122.53(13) . . ?
C1 O1 Ca2 88.94(12) . 1_565 ?
C5 O3 Ca1 123.26(13) . . ?
C14 O8 Ca2 118.08(12) . . ?
C14 O8 C16 116.86(17) . . ?
C16 O8 Ca2 125.04(13) . . ?
C4 O4 Ca1 121.09(12) . . ?
C4 O4 C8 116.95(17) . . ?
C8 O4 Ca1 120.67(12) . . ?
C9 O6 Ca2 126.13(14) . 4 ?
Ca2 O1S H1SA 129.4 . . ?
Ca2 O1S H1SB 122.9 . . ?
H1SA O1S H1SB 104.5 . . ?
Ca1 O2S H2SA 109.6 . . ?
Ca1 O2S H2SB 109.5 . . ?
H2SA O2S H2SB 104.3 . . ?
Ca1 O3S H3SA 109.7 . . ?
Ca1 O3S H3SB 109.5 . . ?
H3SA O3S H3SB 104.3 . . ?
C5 C6 C12 122.70(19) . . ?
C5 C6 C7 118.18(19) . . ?
C7 C6 C12 119.12(19) . . ?
O4 C4 C5 113.54(18) . . ?
C3 C4 O4 125.29(19) . . ?
C3 C4 C5 121.2(2) . . ?
O3 C5 C6 123.03(19) . . ?
O3 C5 C4 117.04(19) . . ?
C6 C5 C4 119.94(19) . . ?
O7 C13 Ca2 37.16(9) . . ?
O7 C13 C12 122.50(19) . . ?
O7 C13 C14 118.93(19) . . ?
C12 C13 Ca2 159.65(15) . . ?
C12 C13 C14 118.5(2) . . ?
C14 C13 Ca2 81.77(12) . . ?
C13 C12 C6 122.17(19) . . ?
C11 C12 C6 119.22(19) . . ?
C11 C12 C13 118.5(2) . . ?
C3 C2 C1 119.30(19) . . ?
C7 C2 C3 119.81(19) . . ?
C7 C2 C1 120.87(19) . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C10 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C10 119.0(2) . . ?
C15 C10 C9 120.2(2) . . ?
C11 C10 C15 119.8(2) . . ?
C11 C10 C9 119.98(19) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 C6 121.5(2) . . ?
C2 C7 H7 119.2 . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.9(2) . . ?
C10 C11 H11 119.1 . . ?
O8 C14 C13 113.31(18) . . ?
C15 C14 O8 124.76(19) . . ?
C15 C14 C13 121.9(2) . . ?
O2 C1 Ca2 58.08(11) . 1_565 ?
O2 C1 C2 118.33(19) . . ?
O1 C1 Ca2 64.44(11) . 1_565 ?
O1 C1 O2 120.68(19) . . ?
O1 C1 C2 120.94(19) . . ?
C2 C1 Ca2 163.44(15) . 1_565 ?
O6 C9 C10 116.94(19) . . ?
O5 C9 O6 123.8(2) . . ?
O5 C9 C10 119.20(19) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O8 C16 H16A 109.5 . . ?
O8 C16 H16B 109.5 . . ?
O8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H5SA O5S H5SB 104.5 . . ?
H4SA O4S H4SB 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca2 O2 C1 Ca2 144.0(4) 5_666 . . 1_565 ?
Ca2 O2 C1 O1 127.9(3) 5_666 . . . ?
Ca2 O2 C1 O1 -16.1(2) 1_565 . . . ?
Ca2 O2 C1 C2 161.28(17) 1_565 . . . ?
Ca2 O2 C1 C2 -54.7(4) 5_666 . . . ?
Ca2 O7 C13 C12 179.08(15) . . . . ?
Ca2 O7 C13 C14 0.9(3) . . . . ?
Ca2 O1 C1 O2 15.2(2) 1_565 . . . ?
Ca2 O1 C1 C2 -162.19(18) 1_565 . . . ?
Ca2 O8 C14 C13 -6.2(2) . . . . ?
Ca2 O8 C14 C15 173.61(17) . . . . ?
Ca2 O6 C9 O5 -91.0(2) 4 . . . ?
Ca2 O6 C9 C10 87.4(2) 4 . . . ?
Ca2 C13 C12 C6 -6.9(6) . . . . ?
Ca2 C13 C12 C11 176.6(3) . . . . ?
Ca2 C13 C14 O8 4.15(16) . . . . ?
Ca2 C13 C14 C15 -175.6(2) . . . . ?
Ca1 O3 C5 C6 164.22(15) . . . . ?
Ca1 O3 C5 C4 -15.3(3) . . . . ?
Ca1 O4 C4 C5 15.7(2) . . . . ?
Ca1 O4 C4 C3 -162.97(17) . . . . ?
O7 C13 C12 C6 -8.5(3) . . . . ?
O7 C13 C12 C11 175.0(2) . . . . ?
O7 C13 C14 O8 3.6(3) . . . . ?
O7 C13 C14 C15 -176.2(2) . . . . ?
O4 C4 C5 O3 -0.8(3) . . . . ?
O4 C4 C5 C6 179.71(19) . . . . ?
O4 C4 C3 C2 -179.9(2) . . . . ?
C6 C12 C11 C10 -173.3(2) . . . . ?
C5 C6 C12 C13 41.7(3) . . . . ?
C5 C6 C12 C11 -141.8(2) . . . . ?
C5 C6 C7 C2 0.3(3) . . . . ?
C5 C4 C3 C2 1.5(3) . . . . ?
C13 C12 C11 C10 3.3(3) . . . . ?
C12 C6 C5 O3 1.2(3) . . . . ?
C12 C6 C5 C4 -179.31(19) . . . . ?
C12 C6 C7 C2 -179.73(19) . . . . ?
C12 C13 C14 O8 -174.65(18) . . . . ?
C12 C13 C14 C15 5.6(3) . . . . ?
C3 C4 C5 O3 177.92(19) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C3 C2 C7 C6 -0.4(3) . . . . ?
C3 C2 C1 Ca2 68.0(6) . . . 1_565 ?
C3 C2 C1 O2 -4.9(3) . . . . ?
C3 C2 C1 O1 172.5(2) . . . . ?
C15 C10 C11 C12 1.8(3) . . . . ?
C15 C10 C9 O6 -167.1(2) . . . . ?
C15 C10 C9 O5 11.4(3) . . . . ?
C10 C15 C14 O8 179.7(2) . . . . ?
C10 C15 C14 C13 -0.6(3) . . . . ?
C7 C6 C5 O3 -178.81(19) . . . . ?
C7 C6 C5 C4 0.6(3) . . . . ?
C7 C6 C12 C13 -138.3(2) . . . . ?
C7 C6 C12 C11 38.2(3) . . . . ?
C7 C2 C3 C4 -0.5(3) . . . . ?
C7 C2 C1 Ca2 -110.2(5) . . . 1_565 ?
C7 C2 C1 O2 176.91(19) . . . . ?
C7 C2 C1 O1 -5.7(3) . . . . ?
C11 C10 C9 O6 11.9(3) . . . . ?
C11 C10 C9 O5 -169.7(2) . . . . ?
C14 C13 C12 C6 169.72(19) . . . . ?
C14 C13 C12 C11 -6.8(3) . . . . ?
C14 C15 C10 C11 -3.1(3) . . . . ?
C14 C15 C10 C9 175.8(2) . . . . ?
C1 C2 C3 C4 -178.71(19) . . . . ?
C1 C2 C7 C6 177.77(19) . . . . ?
C9 C10 C11 C12 -177.2(2) . . . . ?
C8 O4 C4 C5 -177.24(19) . . . . ?
C8 O4 C4 C3 4.1(3) . . . . ?
C16 O8 C14 C13 172.2(2) . . . . ?
C16 O8 C14 C15 -8.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
