# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_gaussian_abs
_database_code_depnum_ccdc_archive 'CCDC 2041766'
loop_
_audit_author_name
_audit_author_address
'Christopher J. Commons'
;University of Melbourne
Australia
;
_audit_update_record             
;
2020-11-29 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_audit_creation_date             2020-11-29
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6186)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H14 Ca2 O9'
_chemical_formula_sum            'C8 H14 Ca2 O9'
_chemical_formula_weight         334.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ca2 C8 H14 O9'
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      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   33.1757(4)
_cell_length_b                   33.1757(4)
_cell_length_c                   10.5521(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11613.9(4)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    4250
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      75.1560
_cell_measurement_theta_min      5.1200
_shelx_estimated_absorpt_T_max   0.668
_shelx_estimated_absorpt_T_min   0.412
_exptl_absorpt_coefficient_mu    7.182
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5568
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -21 0 0.0239
3 21 0 0.0352
12 -13 -4 0.0573
-10 15 4 0.0648
-12 18 -1 0.0458
13 -16 2 0.0348
7 12 5 0.0742
-5 -13 -5 0.0525
-12 -3 -6 0.0498
-14 -13 3 0.0525
16 1 -5 0.0700

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.061
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.0014 -21.0002 0.0002 0.5043 -0.1345 0.8428
3.0015 21.0003 -0.0002 -0.4647 0.1567 -0.8525
11.9944 -13.0010 -3.9998 -0.4882 0.0885 0.8774
-9.9943 15.0009 3.9998 0.3760 -0.1117 -0.9419
-11.9996 18.0014 -1.0002 0.1231 0.5822 -0.8192
13.0008 -16.0014 2.0002 -0.1391 -0.7067 0.6914
7.0063 11.9996 4.9998 -0.1923 -0.6456 -0.7037
-5.0064 -12.9997 -4.9998 0.1295 0.5904 0.7652
-12.0066 -2.9989 -5.9999 0.1860 0.9762 0.3307
-13.9973 -12.9994 3.0001 0.9390 -0.1972 0.2484
15.9942 0.9990 -4.9999 -0.9339 0.2720 0.3822

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12099
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.034
_diffrn_reflns_theta_min         3.769
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  32.00   1.00   15.00    --  -41.87  38.00-120.00   41
  2  ω    -52.00  38.00   1.00   15.00    --  -41.87  19.00-150.00   90
  3  ω     31.00  88.00   1.00   30.00    --  109.15 -94.00 150.00   57
  4  ω     42.00  69.00   1.00   30.00    --  109.15 -30.00  30.00   27
  5  ω     34.00  76.00   1.00   30.00    --  109.15 -30.00 -60.00   42
  6  ω     47.00  97.00   1.00   30.00    --  109.15 -45.00-120.00   50
  7  ω    102.00 172.00   1.00   30.00    --  109.15  95.00 -10.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0396660000
_diffrn_orient_matrix_UB_12      -0.0164571000
_diffrn_orient_matrix_UB_13      0.0566101000
_diffrn_orient_matrix_UB_21      -0.0222603000
_diffrn_orient_matrix_UB_22      0.0106439000
_diffrn_orient_matrix_UB_23      -0.1234775000
_diffrn_orient_matrix_UB_31      0.0097509000
_diffrn_orient_matrix_UB_32      -0.0419899000
_diffrn_orient_matrix_UB_33      -0.0536423000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2498
_reflns_number_total             2761
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.000027(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2761
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          
;
Methyl hydrogen atoms were placed using a riding model (AFIX 137). 
Hydrogens atoms on O9 are disordered over three positions. Standard DFIX and 
DANG restraints have been applied to them.
Negligible electron density was present within voids so no atom assignment 
has been made in these regions.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-H9C = O9-H9B = O9-H9A
 0.83 with sigma of 0.02
 H9A-H9C = H9B-H9A = H9B-H9C
 1.34 with sigma of 0.04
3. Others
 Sof(O7B)=1-FVAR(1)
 Sof(O7A)=FVAR(1)
 Fixed Sof: H9A(0.75) H9B(0.75) H9C(0.5)
4.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C)
;
_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
C1 C 0.82209(5) 0.56159(5) 0.67918(17) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.80352(7) 0.53472(6) 0.5803(2) 0.0301(5) Uani 1 1 d . . . . .
H2A H 0.821269 0.511627 0.564787 0.045 Uiso 1 1 calc R U . . .
H2B H 0.799934 0.549923 0.501499 0.045 Uiso 1 1 calc R U . . .
H2C H 0.777267 0.525099 0.610269 0.045 Uiso 1 1 calc R U . . .
C3 C 0.89176(6) 0.67007(6) 0.63669(18) 0.0200(4) Uani 1 1 d . . . . .
C4 C 0.92858(7) 0.69214(8) 0.5887(3) 0.0396(6) Uani 1 1 d . . . . .
H4A H 0.943734 0.703020 0.660762 0.059 Uiso 1 1 calc R U . . .
H4B H 0.920178 0.714288 0.533245 0.059 Uiso 1 1 calc R U . . .
H4C H 0.945711 0.673439 0.541127 0.059 Uiso 1 1 calc R U . . .
C5 C 0.79201(6) 0.65609(7) 0.3045(2) 0.0268(4) Uani 1 1 d . . . . .
C6 C 0.83598(6) 0.65705(9) 0.2723(2) 0.0405(6) Uani 1 1 d . . . . .
H6A H 0.840276 0.674562 0.198782 0.061 Uiso 1 1 calc R U . . .
H6B H 0.845218 0.629714 0.252428 0.061 Uiso 1 1 calc R U . . .
H6C H 0.851221 0.667497 0.344807 0.061 Uiso 1 1 calc R U . . .
C7 C 0.82076(6) 0.70230(5) -0.08411(18) 0.0202(4) Uani 1 1 d . . . . .
C8 C 0.85452(6) 0.73103(6) -0.1099(2) 0.0278(5) Uani 1 1 d . . . . .
H8A H 0.880306 0.717797 -0.091884 0.042 Uiso 1 1 calc R U . . .
H8B H 0.851616 0.754813 -0.055548 0.042 Uiso 1 1 calc R U . . .
H8C H 0.853762 0.739290 -0.198982 0.042 Uiso 1 1 calc R U . . .
Ca1 Ca 0.750000 0.65236(2) 0.000000 0.01563(14) Uani 1 2 d S T P A .
Ca2 Ca 0.86064(2) 0.61064(2) 0.875000 0.01366(13) Uani 1 2 d S T P . .
Ca3 Ca 0.79256(2) 0.66220(2) 0.63700(3) 0.01454(12) Uani 1 1 d . . . . .
O9 O 0.77374(5) 0.73121(4) 0.64876(16) 0.0278(3) Uani 1 1 d D . . . .
H9A H 0.7523(7) 0.7317(10) 0.604(3) 0.033 Uiso 0.75 1 d D U P . .
O1 O 0.80978(4) 0.59730(4) 0.68969(13) 0.0214(3) Uani 1 1 d . . . . .
O2 O 0.84917(4) 0.54796(4) 0.75140(12) 0.0189(3) Uani 1 1 d . . . . .
O3 O 0.85835(4) 0.67877(4) 0.58736(13) 0.0237(3) Uani 1 1 d . . . . .
O4 O 0.89719(4) 0.64425(4) 0.72208(12) 0.0217(3) Uani 1 1 d . . . . .
O5 O 0.76587(4) 0.65476(4) 0.21758(13) 0.0242(3) Uani 1 1 d . . . . .
O6 O 0.78119(5) 0.65617(7) 0.41840(15) 0.0445(5) Uani 1 1 d . . . . .
O7A O 0.8010(6) 0.7061(4) 0.0161(18) 0.024(3) Uani 0.52(6) 1 d . . P A 1
O7B O 0.7896(7) 0.7143(5) -0.0183(19) 0.025(3) Uani 0.48(6) 1 d . . P A 2
O8 O 0.81761(4) 0.67004(4) -0.14704(12) 0.0189(3) Uani 1 1 d . . . . .
H9B H 0.7846(8) 0.7503(8) 0.605(3) 0.023 Uiso 0.75 1 d D U P . .
H9C H 0.7618(12) 0.7420(12) 0.710(3) 0.023 Uiso 0.5 1 d D U P . .


_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
C1 C2 1.504(3) . ?
C1 Ca2 2.9246(18) . ?
C1 O1 1.258(2) . ?
C1 O2 1.262(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.511(3) . ?
C3 O3 1.258(2) . ?
C3 O4 1.256(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.498(3) . ?
C5 Ca3 2.880(2) 5_656 ?
C5 O5 1.263(2) . ?
C5 O6 1.255(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.496(3) . ?
C7 Ca1 3.0072(19) . ?
C7 O7A 1.251(7) . ?
C7 O7B 1.307(12) . ?
C7 O8 1.264(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Ca1 O2 2.3758(13) 7_545 ?
Ca1 O2 2.3758(13) 3_644 ?
Ca1 O5 2.3569(14) . ?
Ca1 O5 2.3569(14) 5_655 ?
Ca1 O7A 2.464(7) . ?
Ca1 O7A 2.464(7) 5_655 ?
Ca1 O7B 2.448(7) . ?
Ca1 O7B 2.448(7) 5_655 ?
Ca1 O8 2.7897(14) 5_655 ?
Ca1 O8 2.7896(14) . ?
Ca2 Ca3 3.7861(3) 7_546 ?
Ca2 Ca3 3.7861(3) . ?
Ca2 O1 2.6204(14) 7_546 ?
Ca2 O1 2.6204(14) . ?
Ca2 O2 2.4839(13) . ?
Ca2 O2 2.4839(13) 7_546 ?
Ca2 O4 2.3059(13) 7_546 ?
Ca2 O4 2.3060(13) . ?
Ca2 O8 2.4447(12) 1_556 ?
Ca2 O8 2.4447(12) 7_545 ?
Ca3 Ca3 4.0415(7) 5_656 ?
Ca3 O9 2.3765(14) . ?
Ca3 H9A 2.69(3) . ?
Ca3 O1 2.2958(13) . ?
Ca3 O3 2.3110(14) . ?
Ca3 O5 2.4845(14) 5_656 ?
Ca3 O6 2.3459(16) . ?
Ca3 O6 2.5237(16) 5_656 ?
Ca3 O8 2.4395(13) 1_556 ?
O9 H9A 0.853(18) . ?
O9 H9B 0.859(17) . ?
O9 H9C 0.834(18) . ?

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
C2 C1 Ca2 177.28(14) . . ?
O1 C1 C2 119.10(17) . . ?
O1 C1 Ca2 63.62(10) . . ?
O1 C1 O2 121.02(17) . . ?
O2 C1 C2 119.87(16) . . ?
O2 C1 Ca2 57.41(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 C4 117.53(18) . . ?
O4 C3 C4 117.05(18) . . ?
O4 C3 O3 125.42(17) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Ca3 174.70(18) . 5_656 ?
O5 C5 C6 120.36(19) . . ?
O5 C5 Ca3 59.27(10) . 5_656 ?
O6 C5 C6 119.69(19) . . ?
O6 C5 Ca3 61.03(11) . 5_656 ?
O6 C5 O5 119.95(18) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Ca1 171.62(14) . . ?
O7A C7 C8 118.8(4) . . ?
O7A C7 Ca1 52.9(4) . . ?
O7A C7 O8 119.1(3) . . ?
O7B C7 C8 119.6(3) . . ?
O7B C7 Ca1 52.8(4) . . ?
O8 C7 C8 120.41(17) . . ?
O8 C7 Ca1 67.91(10) . . ?
O8 C7 O7B 118.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 Ca1 C7 113.13(7) . 5_655 ?
O2 Ca1 C7 83.37(5) 7_545 . ?
O2 Ca1 C7 159.03(5) 7_545 5_655 ?
O2 Ca1 C7 159.03(5) 3_644 . ?
O2 Ca1 C7 83.37(5) 3_644 5_655 ?
O2 Ca1 O2 84.09(6) 3_644 7_545 ?
O2 Ca1 O7A 94.5(5) 3_644 5_655 ?
O2 Ca1 O7A 175.5(6) 3_644 . ?
O2 Ca1 O7A 175.5(6) 7_545 5_655 ?
O2 Ca1 O7A 94.5(5) 7_545 . ?
O2 Ca1 O7B 169.7(8) 3_644 . ?
O2 Ca1 O7B 169.7(8) 7_545 5_655 ?
O2 Ca1 O7B 105.3(6) 7_545 . ?
O2 Ca1 O7B 105.3(6) 3_644 5_655 ?
O2 Ca1 O8 67.31(4) 3_644 5_655 ?
O2 Ca1 O8 134.27(4) 7_545 5_655 ?
O2 Ca1 O8 67.31(4) 7_545 . ?
O2 Ca1 O8 134.27(4) 3_644 . ?
O5 Ca1 C7 95.42(5) 5_655 5_655 ?
O5 Ca1 C7 82.43(5) . 5_655 ?
O5 Ca1 C7 82.42(5) 5_655 . ?
O5 Ca1 C7 95.42(5) . . ?
O5 Ca1 O2 83.20(5) 5_655 3_644 ?
O5 Ca1 O2 99.71(5) . 3_644 ?
O5 Ca1 O2 83.20(5) . 7_545 ?
O5 Ca1 O2 99.71(5) 5_655 7_545 ?
O5 Ca1 O5 176.12(8) . 5_655 ?
O5 Ca1 O7A 101.3(5) 5_655 . ?
O5 Ca1 O7A 75.8(5) 5_655 5_655 ?
O5 Ca1 O7A 101.3(5) . 5_655 ?
O5 Ca1 O7A 75.8(5) . . ?
O5 Ca1 O7B 90.8(6) 5_655 . ?
O5 Ca1 O7B 85.9(6) 5_655 5_655 ?
O5 Ca1 O7B 85.9(6) . . ?
O5 Ca1 O7B 90.8(6) . 5_655 ?
O5 Ca1 O8 110.80(4) 5_655 5_655 ?
O5 Ca1 O8 110.80(4) . . ?
O5 Ca1 O8 68.32(4) 5_655 . ?
O5 Ca1 O8 68.32(4) . 5_655 ?
O7A Ca1 C7 23.89(18) 5_655 5_655 ?
O7A Ca1 C7 96.7(4) . 5_655 ?
O7A Ca1 C7 23.89(18) . . ?
O7A Ca1 C7 96.7(4) 5_655 . ?
O7A Ca1 O7A 87.2(11) 5_655 . ?
O7A Ca1 O8 111.18(17) 5_655 . ?
O7A Ca1 O8 48.26(12) . . ?
O7A Ca1 O8 111.18(17) . 5_655 ?
O7A Ca1 O8 48.26(12) 5_655 5_655 ?
O7B Ca1 C7 88.8(5) 5_655 . ?
O7B Ca1 C7 25.2(3) . . ?
O7B Ca1 O7B 65.7(11) 5_655 . ?
O7B Ca1 O8 107.4(3) . 5_655 ?
O7B Ca1 O8 49.3(2) . . ?
O7B Ca1 O8 107.4(3) 5_655 . ?
O7B Ca1 O8 49.3(2) 5_655 5_655 ?
O8 Ca1 C7 132.52(5) . 5_655 ?
O8 Ca1 C7 24.82(5) . . ?
O8 Ca1 C7 24.82(5) 5_655 5_655 ?
O8 Ca1 C7 132.52(5) 5_655 . ?
O8 Ca1 O8 155.72(5) . 5_655 ?
C1 Ca2 C1 90.72(7) 7_546 . ?
C1 Ca2 Ca3 61.43(4) 7_546 7_546 ?
C1 Ca2 Ca3 109.53(4) 7_546 . ?
C1 Ca2 Ca3 61.44(4) . . ?
C1 Ca2 Ca3 109.53(4) . 7_546 ?
Ca3 Ca2 Ca3 168.252(18) . 7_546 ?
O1 Ca2 C1 95.46(5) 7_546 . ?
O1 Ca2 C1 25.47(5) 7_546 7_546 ?
O1 Ca2 C1 25.48(5) . . ?
O1 Ca2 C1 95.46(5) . 7_546 ?
O1 Ca2 Ca3 36.60(3) . . ?
O1 Ca2 Ca3 133.25(3) . 7_546 ?
O1 Ca2 Ca3 36.60(3) 7_546 7_546 ?
O1 Ca2 Ca3 133.25(3) 7_546 . ?
O1 Ca2 O1 109.84(6) 7_546 . ?
O2 Ca2 C1 85.39(5) 7_546 . ?
O2 Ca2 C1 25.35(5) 7_546 7_546 ?
O2 Ca2 C1 85.39(5) . 7_546 ?
O2 Ca2 C1 25.35(5) . . ?
O2 Ca2 Ca3 85.30(3) . 7_546 ?
O2 Ca2 Ca3 86.48(3) . . ?
O2 Ca2 Ca3 86.48(3) 7_546 7_546 ?
O2 Ca2 Ca3 85.30(3) 7_546 . ?
O2 Ca2 O1 80.03(4) 7_546 . ?
O2 Ca2 O1 80.03(4) . 7_546 ?
O2 Ca2 O1 50.82(4) 7_546 7_546 ?
O2 Ca2 O1 50.82(4) . . ?
O2 Ca2 O2 91.11(6) . 7_546 ?
O4 Ca2 C1 176.80(5) . 7_546 ?
O4 Ca2 C1 176.80(5) 7_546 . ?
O4 Ca2 C1 90.27(5) . . ?
O4 Ca2 C1 90.26(5) 7_546 7_546 ?
O4 Ca2 Ca3 121.00(3) . 7_546 ?
O4 Ca2 Ca3 68.35(3) . . ?
O4 Ca2 Ca3 68.35(3) 7_546 7_546 ?
O4 Ca2 Ca3 121.00(3) 7_546 . ?
O4 Ca2 O1 157.27(4) . 7_546 ?
O4 Ca2 O1 157.27(4) 7_546 . ?
O4 Ca2 O1 84.15(4) . . ?
O4 Ca2 O1 84.15(4) 7_546 7_546 ?
O4 Ca2 O2 151.84(4) . 7_546 ?
O4 Ca2 O2 96.77(5) 7_546 7_546 ?
O4 Ca2 O2 96.77(5) . . ?
O4 Ca2 O2 151.84(4) 7_546 . ?
O4 Ca2 O4 88.92(7) 7_546 . ?
O4 Ca2 O8 81.41(5) . 1_556 ?
O4 Ca2 O8 85.70(4) 7_546 1_556 ?
O4 Ca2 O8 85.70(4) . 7_545 ?
O4 Ca2 O8 81.41(5) 7_546 7_545 ?
O8 Ca2 C1 95.45(5) 1_556 7_546 ?
O8 Ca2 C1 95.44(5) 7_545 . ?
O8 Ca2 C1 97.24(5) 7_545 7_546 ?
O8 Ca2 C1 97.24(5) 1_556 . ?
O8 Ca2 Ca3 143.89(3) 7_545 . ?
O8 Ca2 Ca3 39.13(3) 7_545 7_546 ?
O8 Ca2 Ca3 143.89(3) 1_556 7_546 ?
O8 Ca2 Ca3 39.13(3) 1_556 . ?
O8 Ca2 O1 71.89(4) 1_556 . ?
O8 Ca2 O1 119.44(4) 7_545 . ?
O8 Ca2 O1 119.44(4) 1_556 7_546 ?
O8 Ca2 O1 71.89(4) 7_545 7_546 ?
O8 Ca2 O2 122.38(4) 7_545 7_546 ?
O8 Ca2 O2 122.38(4) 1_556 . ?
O8 Ca2 O2 71.61(4) 1_556 7_546 ?
O8 Ca2 O2 71.61(4) 7_545 . ?
O8 Ca2 O8 161.92(7) 7_545 1_556 ?
C5 Ca3 Ca1 57.17(4) 5_656 1_556 ?
C5 Ca3 Ca2 114.02(4) 5_656 . ?
C5 Ca3 Ca3 58.18(4) 5_656 5_656 ?
C5 Ca3 H9A 66.6(6) 5_656 . ?
Ca1 Ca3 H9A 91.0(7) 1_556 . ?
Ca2 Ca3 Ca1 63.207(7) . 1_556 ?
Ca2 Ca3 Ca3 153.044(8) . 5_656 ?
Ca2 Ca3 H9A 140.3(5) . . ?
Ca3 Ca3 Ca1 115.354(12) 5_656 1_556 ?
Ca3 Ca3 H9A 64.0(5) 5_656 . ?
O9 Ca3 C5 78.50(6) . 5_656 ?
O9 Ca3 Ca1 86.41(4) . 1_556 ?
O9 Ca3 Ca2 123.88(4) . . ?
O9 Ca3 Ca3 81.59(4) . 5_656 ?
O9 Ca3 H9A 18.1(5) . . ?
O9 Ca3 O5 81.86(5) . 5_656 ?
O9 Ca3 O6 80.43(6) . 5_656 ?
O9 Ca3 O8 86.44(5) . 1_556 ?
O1 Ca3 C5 97.15(6) . 5_656 ?
O1 Ca3 Ca1 77.56(4) . 1_556 ?
O1 Ca3 Ca2 42.88(3) . . ?
O1 Ca3 Ca3 110.31(3) . 5_656 ?
O1 Ca3 O9 162.99(6) . . ?
O1 Ca3 H9A 163.6(7) . . ?
O1 Ca3 O3 92.46(5) . . ?
O1 Ca3 O5 87.22(5) . 5_656 ?
O1 Ca3 O6 102.88(6) . 5_656 ?
O1 Ca3 O6 101.43(6) . . ?
O1 Ca3 O8 77.83(5) . 1_556 ?
O3 Ca3 C5 170.22(6) . 5_656 ?
O3 Ca3 Ca1 123.82(4) . 1_556 ?
O3 Ca3 Ca2 72.21(4) . . ?
O3 Ca3 Ca3 119.85(4) . 5_656 ?
O3 Ca3 O9 91.77(5) . . ?
O3 Ca3 H9A 103.7(6) . . ?
O3 Ca3 O5 154.22(5) . 5_656 ?
O3 Ca3 O6 151.90(5) . 5_656 ?
O3 Ca3 O6 87.09(5) . . ?
O3 Ca3 O8 82.22(5) . 1_556 ?
O5 Ca3 C5 25.91(5) 5_656 5_656 ?
O5 Ca3 Ca1 31.29(3) 5_656 1_556 ?
O5 Ca3 Ca2 90.62(3) 5_656 . ?
O5 Ca3 Ca3 84.07(3) 5_656 5_656 ?
O5 Ca3 H9A 77.1(7) 5_656 . ?
O5 Ca3 O6 51.59(5) 5_656 5_656 ?
O6 Ca3 C5 25.78(6) 5_656 5_656 ?
O6 Ca3 C5 92.77(6) . 5_656 ?
O6 Ca3 Ca1 82.88(4) 5_656 1_556 ?
O6 Ca3 Ca1 149.03(4) . 1_556 ?
O6 Ca3 Ca2 134.12(4) 5_656 . ?
O6 Ca3 Ca2 135.20(5) . . ?
O6 Ca3 Ca3 35.34(4) . 5_656 ?
O6 Ca3 Ca3 32.52(4) 5_656 5_656 ?
O6 Ca3 O9 95.24(7) . . ?
O6 Ca3 H9A 63.7(5) 5_656 . ?
O6 Ca3 H9A 82.4(6) . . ?
O6 Ca3 O5 118.26(5) . 5_656 ?
O6 Ca3 O6 67.02(6) . 5_656 ?
O6 Ca3 O8 169.23(5) . 1_556 ?
O8 Ca3 C5 97.99(5) 1_556 5_656 ?
O8 Ca3 Ca1 41.60(3) 1_556 1_556 ?
O8 Ca3 Ca2 39.23(3) 1_556 . ?
O8 Ca3 Ca3 154.99(4) 1_556 5_656 ?
O8 Ca3 H9A 101.4(6) 1_556 . ?
O8 Ca3 O5 72.51(5) 1_556 5_656 ?
O8 Ca3 O6 123.72(5) 1_556 5_656 ?
Ca3 O9 H9A 102(2) . . ?
Ca3 O9 H9B 125(2) . . ?
Ca3 O9 H9C 125(3) . . ?
H9A O9 H9B 93(3) . . ?
H9A O9 H9C 91(3) . . ?
H9B O9 H9C 107(3) . . ?
C1 O1 Ca2 90.90(11) . . ?
C1 O1 Ca3 160.49(13) . . ?
Ca3 O1 Ca2 100.52(5) . . ?
C1 O2 Ca1 139.90(12) . 4_565 ?
C1 O2 Ca2 97.25(10) . . ?
Ca1 O2 Ca2 116.76(5) 4_565 . ?
C3 O3 Ca3 133.13(12) . . ?
C3 O4 Ca2 139.14(12) . . ?
C5 O5 Ca1 149.52(13) . . ?
C5 O5 Ca3 94.82(12) . 5_656 ?
Ca1 O5 Ca3 115.52(5) . 5_656 ?
C5 O6 Ca3 93.18(12) . 5_656 ?
C5 O6 Ca3 153.69(14) . . ?
Ca3 O6 Ca3 112.14(6) . 5_656 ?
C7 O7A Ca1 103.2(5) . . ?
C7 O7B Ca1 102.1(6) . . ?
C7 O8 Ca1 87.27(11) . . ?
C7 O8 Ca2 125.76(12) . 1_554 ?
C7 O8 Ca3 127.54(12) . 1_554 ?
Ca2 O8 Ca1 104.30(5) 1_554 . ?
Ca3 O8 Ca1 102.90(5) 1_554 . ?
Ca3 O8 Ca2 101.64(5) 1_554 1_554 ?

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
C2 C1 O1 Ca2 179.98(16) . . . . ?
C2 C1 O1 Ca3 -53.8(4) . . . . ?
C2 C1 O2 Ca1 31.1(3) . . . 4_565 ?
C2 C1 O2 Ca2 179.96(16) . . . . ?
C4 C3 O3 Ca3 -170.58(16) . . . . ?
C4 C3 O4 Ca2 160.61(17) . . . . ?
C6 C5 O5 Ca1 0.7(4) . . . . ?
C6 C5 O5 Ca3 -173.9(2) . . . 5_656 ?
C6 C5 O6 Ca3 9.4(5) . . . . ?
C6 C5 O6 Ca3 174.0(2) . . . 5_656 ?
C8 C7 O7A Ca1 178.6(3) . . . . ?
C8 C7 O7B Ca1 -176.0(3) . . . . ?
C8 C7 O8 Ca1 178.90(17) . . . . ?
C8 C7 O8 Ca2 73.2(2) . . . 1_554 ?
C8 C7 O8 Ca3 -76.9(2) . . . 1_554 ?
Ca1 C7 O8 Ca2 -105.69(11) . . . 1_554 ?
Ca1 C7 O8 Ca3 104.19(12) . . . 1_554 ?
Ca2 C1 O1 Ca3 126.2(4) . . . . ?
Ca2 C1 O2 Ca1 -148.83(19) . . . 4_565 ?
Ca3 C5 O5 Ca1 174.5(3) 5_656 . . . ?
Ca3 C5 O6 Ca3 -164.6(4) 5_656 . . . ?
O1 C1 O2 Ca1 -150.01(14) . . . 4_565 ?
O1 C1 O2 Ca2 -1.18(19) . . . . ?
O2 C1 O1 Ca2 1.11(18) . . . . ?
O2 C1 O1 Ca3 127.3(3) . . . . ?
O3 C3 O4 Ca2 -20.0(3) . . . . ?
O4 C3 O3 Ca3 10.0(3) . . . . ?
O5 C5 O6 Ca3 -6.8(2) . . . 5_656 ?
O5 C5 O6 Ca3 -171.4(3) . . . . ?
O6 C5 O5 Ca1 -178.56(19) . . . . ?
O6 C5 O5 Ca3 6.9(2) . . . 5_656 ?
O7A C7 O8 Ca1 13.8(15) . . . . ?
O7A C7 O8 Ca2 -91.9(15) . . . 1_554 ?
O7A C7 O8 Ca3 118.0(15) . . . 1_554 ?
O7B C7 O8 Ca1 -16.5(15) . . . . ?
O7B C7 O8 Ca2 -122.2(15) . . . 1_554 ?
O7B C7 O8 Ca3 87.7(16) . . . 1_554 ?
O8 C7 O7A Ca1 -16.1(17) . . . . ?
O8 C7 O7B Ca1 19.3(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.682
_vrf_PLAT601_gaussian_abs        
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of 136 Ang**3
RESPONSE: Negligible electron density was present within voids so no atom 
assignment has been made in these regions.
;
