# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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#######################################################################

data_zz2018-1ca
_database_code_depnum_ccdc_archive 'CCDC 1902427'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie
Germany
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;
_audit_creation_date             2018-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H40 Ca O8, 2(C12 H4 B F24 O4)'
_chemical_formula_sum            'C40 H48 B2 Ca F48 O16'
_chemical_formula_weight         1758.48
_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 0.0033 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_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           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   19.5970(6)
_cell_length_b                   19.5970(6)
_cell_length_c                   36.7108(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14098.5(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    44619
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.8838
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 8 0.0663
-1 1 -8 0.0761
-1 -3 -8 0.1332
3 0 8 0.1144
2 2 8 0.1458
1 -1 -8 0.1207
-5 6 -8 0.1801

_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            49131
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.356
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5297
_reflns_number_total             6908
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6908
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0898
_refine_ls_restrained_S_all      1.245
_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)+(0.1750P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.2684
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.510(3)
 0.490(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O4_$1-O4
 2.65 with sigma of 0.02
 O4-C7
 1.43 with sigma of 0.02
 O4-C8
 1.43 with sigma of 0.02
 Ca1-C8
 3.3 with sigma of 0.02
 C8-C8_$1
 1.54 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C4 \\sim O2 \\sim C3 \\sim C2 \\sim O1 \\sim C1: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(C8) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.03 and sigma for terminal atoms of 0.04
Uanis(C4) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F13) \\sim Ueq: with sigma of 0.06 and
sigma for terminal atoms of 0.12
Uanis(C7) = Uanis(O4) = Uanis(C8)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C15(H15), C18(H18)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C8(H8A,H8B)
5.c Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ca1 Ca 0.0000 0.7500 0.12008(3) 0.0418(3) Uani 1 2 d DS T P . .
O1 O 0.1213(3) 0.7196(3) 0.10888(18) 0.1050(19) Uani 1 1 d . U . . .
O2 O 0.0339(4) 0.6301(4) 0.1348(3) 0.129(2) Uani 1 1 d . U . . .
C1 C 0.1605(9) 0.7604(8) 0.0848(5) 0.240(11) Uani 1 1 d . U . . .
H1A H 0.1387 0.8052 0.0820 0.360 Uiso 1 1 calc R . . . .
H1B H 0.2065 0.7664 0.0947 0.360 Uiso 1 1 calc R . . . .
H1C H 0.1633 0.7380 0.0610 0.360 Uiso 1 1 calc R . . . .
C2 C 0.1469(5) 0.6552(6) 0.1149(3) 0.118(3) Uani 1 1 d . U . . .
H2A H 0.1944 0.6587 0.1240 0.141 Uiso 1 1 calc R . . . .
H2B H 0.1477 0.6294 0.0918 0.141 Uiso 1 1 calc R . . . .
C3 C 0.1074(6) 0.6207(6) 0.1401(5) 0.147(5) Uani 1 1 d . U . . .
H3A H 0.1198 0.6366 0.1649 0.176 Uiso 1 1 calc R . . . .
H3B H 0.1181 0.5714 0.1387 0.176 Uiso 1 1 calc R . . . .
C4 C -0.0175(8) 0.5795(4) 0.1462(5) 0.222(10) Uani 1 1 d . U . . .
H4A H -0.0632 0.5963 0.1400 0.333 Uiso 1 1 calc R . . . .
H4B H -0.0092 0.5363 0.1336 0.333 Uiso 1 1 calc R . . . .
H4C H -0.0144 0.5723 0.1726 0.333 Uiso 1 1 calc R . . . .
O3 O 0.0589(3) 0.7822(3) 0.17680(12) 0.0859(15) Uani 1 1 d . . . . .
C5 C 0.1275(4) 0.8060(5) 0.1800(3) 0.111(3) Uani 1 1 d . . . . .
H5A H 0.1423 0.8252 0.1567 0.167 Uiso 1 1 calc R . . . .
H5B H 0.1298 0.8412 0.1989 0.167 Uiso 1 1 calc R . . . .
H5C H 0.1573 0.7678 0.1867 0.167 Uiso 1 1 calc R . . . .
C6 C 0.0357(8) 0.7548(6) 0.2087(2) 0.160(7) Uani 1 1 d . . . . .
H6A H 0.0482 0.7854 0.2290 0.193 Uiso 1 1 calc R . . . .
H6B H 0.0583 0.7103 0.2128 0.193 Uiso 1 1 calc R . . . .
O4 O -0.0401(6) 0.6976(5) 0.0665(3) 0.281(6) Uani 1 1 d D U . . .
C7 C -0.0445(12) 0.6221(9) 0.0605(5) 0.281(6) Uani 1 1 d D U . . .
H7A H -0.0706 0.6011 0.0803 0.422 Uiso 1 1 calc R . . . .
H7B H -0.0672 0.6130 0.0372 0.422 Uiso 1 1 calc R . . . .
H7C H 0.0016 0.6027 0.0600 0.422 Uiso 1 1 calc R . . . .
C8 C 0.0018(10) 0.7095(5) 0.0319(3) 0.281(6) Uani 1 1 d D U . . .
H8A H -0.0200 0.6894 0.0101 0.338 Uiso 1 1 calc R . . . .
H8B H 0.0492 0.6925 0.0342 0.338 Uiso 1 1 calc R . . . .
F1 F 0.4007(2) 0.4968(3) 0.29398(16) 0.1087(16) Uani 1 1 d . . . . .
F2 F 0.4173(2) 0.3988(3) 0.27099(12) 0.1016(14) Uani 1 1 d . . . . .
F3 F 0.4037(3) 0.4106(4) 0.32828(12) 0.126(2) Uani 1 1 d . . . . .
F4 F 0.3051(4) 0.3108(2) 0.27331(13) 0.1180(19) Uani 1 1 d . . . . .
F5 F 0.2924(4) 0.3310(3) 0.33027(13) 0.131(2) Uani 1 1 d . . . . .
F6 F 0.2131(3) 0.3518(3) 0.29190(18) 0.129(2) Uani 1 1 d . . . . .
F7 F 0.2697(3) 0.5790(2) 0.34053(11) 0.0933(12) Uani 1 1 d . . . . .
F8 F 0.1687(3) 0.5508(2) 0.35632(11) 0.1056(16) Uani 1 1 d . . . . .
F9 F 0.1933(3) 0.6556(2) 0.34748(14) 0.1168(18) Uani 1 1 d . . . . .
F10 F 0.0703(2) 0.5521(3) 0.30325(18) 0.1167(18) Uani 1 1 d . . . . .
F11 F 0.0888(3) 0.6589(3) 0.2976(2) 0.132(2) Uani 1 1 d . . . . .
F12 F 0.0993(2) 0.5950(3) 0.25070(17) 0.1203(19) Uani 1 1 d . . . . .
F13 F 0.0942(4) 0.4319(5) 0.24853(18) 0.168(4) Uani 1 1 d . U . . .
F14 F 0.0730(3) 0.4707(7) 0.1940(3) 0.204(5) Uani 1 1 d . U . . .
F15 F 0.0898(4) 0.3627(5) 0.2038(2) 0.190(4) Uani 1 1 d . U . . .
F16 F 0.1927(4) 0.3602(3) 0.15660(15) 0.143(2) Uani 1 1 d . . . . .
F17 F 0.1779(4) 0.4674(3) 0.14509(12) 0.128(2) Uani 1 1 d . . . . .
F18 F 0.2721(3) 0.4352(3) 0.16460(13) 0.1062(15) Uani 1 1 d . . . . .
F19 F 0.2230(2) 0.6704(3) 0.21033(14) 0.0980(13) Uani 1 1 d . . . . .
F20 F 0.3047(3) 0.6862(2) 0.17234(11) 0.1004(14) Uani 1 1 d . . . . .
F21 F 0.3184(2) 0.7073(2) 0.22879(11) 0.0880(11) Uani 1 1 d . . . . .
F22 F 0.4118(2) 0.6034(3) 0.17741(13) 0.1135(18) Uani 1 1 d . . . . .
F23 F 0.42161(18) 0.6121(2) 0.23488(12) 0.0889(12) Uani 1 1 d . . . . .
F24 F 0.4040(2) 0.5148(3) 0.21076(16) 0.1102(17) Uani 1 1 d . . . . .
O5 O 0.28681(18) 0.44815(18) 0.25731(8) 0.0532(8) Uani 1 1 d . . . . .
O6 O 0.20515(17) 0.52156(18) 0.28419(9) 0.0524(8) Uani 1 1 d . . . . .
O7 O 0.20617(18) 0.4994(2) 0.21821(10) 0.0630(10) Uani 1 1 d . . . . .
O8 O 0.28872(16) 0.57103(18) 0.24620(8) 0.0485(7) Uani 1 1 d . . . . .
C9 C 0.3055(3) 0.4271(3) 0.29141(14) 0.0659(15) Uani 1 1 d . . . . .
H9 H 0.2831 0.4570 0.3099 0.079 Uiso 1 1 calc R . . . .
C10 C 0.3813(4) 0.4311(4) 0.29605(17) 0.0749(17) Uani 1 1 d . . . . .
C11 C 0.2822(5) 0.3543(4) 0.2971(2) 0.092(2) Uani 1 1 d . . . . .
C12 C 0.1852(3) 0.5859(3) 0.29511(16) 0.0570(13) Uani 1 1 d . . . . .
H12 H 0.2125 0.6200 0.2811 0.068 Uiso 1 1 calc R . . . .
C13 C 0.2026(4) 0.5936(3) 0.33483(17) 0.0756(17) Uani 1 1 d . . . . .
C14 C 0.1106(3) 0.5982(4) 0.2871(3) 0.088(2) Uani 1 1 d . . . . .
C15 C 0.1856(4) 0.4353(4) 0.20799(17) 0.0807(19) Uani 1 1 d . . . . .
H15 H 0.2067 0.4001 0.2242 0.097 Uiso 1 1 calc R . . . .
C16 C 0.1053(8) 0.4336(11) 0.2117(4) 0.205(10) Uani 1 1 d . U . . .
C17 C 0.2103(6) 0.4253(5) 0.16748(19) 0.102(3) Uani 1 1 d . . . . .
C18 C 0.3119(3) 0.5908(3) 0.21193(13) 0.0530(12) Uani 1 1 d . . . . .
H18 H 0.2890 0.5618 0.1932 0.064 Uiso 1 1 calc R . . . .
C19 C 0.2914(3) 0.6633(3) 0.20579(16) 0.0662(14) Uani 1 1 d . . . . .
C20 C 0.3885(3) 0.5801(4) 0.20899(16) 0.0710(16) Uani 1 1 d . . . . .
B1 B 0.2465(3) 0.5109(3) 0.25175(13) 0.0465(10) Uani 1 1 d . . . . .


_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 O1 2.485(5) . ?
Ca1 O1 2.485(5) 3_565 ?
Ca1 O2 2.501(7) 3_565 ?
Ca1 O2 2.500(7) . ?
Ca1 O3 2.463(4) 3_565 ?
Ca1 O3 2.463(4) . ?
Ca1 O4 2.354(8) . ?
Ca1 O4 2.354(8) 3_565 ?
O1 C1 1.420(14) . ?
O1 C2 1.376(12) . ?
O2 C3 1.466(13) . ?
O2 C4 1.474(13) . ?
C2 C3 1.382(17) . ?
O3 C5 1.428(9) . ?
O3 C6 1.364(10) . ?
C6 C6 1.41(3) 3_565 ?
O4 C7 1.500(15) . ?
O4 C8 1.532(15) . ?
C8 C8 1.587(18) 3_565 ?
F1 C10 1.344(9) . ?
F2 C10 1.322(8) . ?
F3 C10 1.325(8) . ?
F4 C11 1.300(9) . ?
F5 C11 1.315(9) . ?
F6 C11 1.368(11) . ?
F7 C13 1.363(9) . ?
F8 C13 1.329(7) . ?
F9 C13 1.313(8) . ?
F10 C14 1.338(8) . ?
F11 C14 1.320(10) . ?
F12 C14 1.355(11) . ?
F13 C16 1.370(16) . ?
F14 C16 1.16(3) . ?
F15 C16 1.45(2) . ?
F16 C17 1.382(10) . ?
F17 C17 1.326(10) . ?
F18 C17 1.231(11) . ?
F19 C19 1.358(8) . ?
F20 C19 1.333(7) . ?
F21 C19 1.318(7) . ?
F22 C20 1.327(7) . ?
F23 C20 1.311(8) . ?
F24 C20 1.316(9) . ?
O5 C9 1.368(7) . ?
O5 B1 1.475(6) . ?
O6 C12 1.379(6) . ?
O6 B1 1.455(6) . ?
O7 C15 1.372(8) . ?
O7 B1 1.480(6) . ?
O8 C18 1.393(6) . ?
O8 B1 1.455(6) . ?
C9 C10 1.496(10) . ?
C9 C11 1.513(10) . ?
C12 C13 1.505(9) . ?
C12 C14 1.512(9) . ?
C15 C16 1.579(17) . ?
C15 C17 1.576(10) . ?
C18 C19 1.494(9) . ?
C18 C20 1.519(8) . ?

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
O1 Ca1 O1 161.0(3) . 3_565 ?
O1 Ca1 O2 63.7(2) 3_565 3_565 ?
O1 Ca1 O2 63.7(2) . . ?
O1 Ca1 O2 121.0(2) 3_565 . ?
O1 Ca1 O2 121.0(2) . 3_565 ?
O2 Ca1 O2 155.0(4) . 3_565 ?
O3 Ca1 O1 121.8(2) 3_565 . ?
O3 Ca1 O1 75.7(2) 3_565 3_565 ?
O3 Ca1 O1 75.7(2) . . ?
O3 Ca1 O1 121.8(2) . 3_565 ?
O3 Ca1 O2 86.1(2) 3_565 3_565 ?
O3 Ca1 O2 72.6(2) . 3_565 ?
O3 Ca1 O2 72.6(2) 3_565 . ?
O3 Ca1 O2 86.1(2) . . ?
O3 Ca1 O3 64.5(2) . 3_565 ?
O4 Ca1 O1 69.3(4) . 3_565 ?
O4 Ca1 O1 69.3(4) 3_565 . ?
O4 Ca1 O1 94.4(3) . . ?
O4 Ca1 O1 94.4(3) 3_565 3_565 ?
O4 Ca1 O2 82.0(4) 3_565 3_565 ?
O4 Ca1 O2 120.1(4) 3_565 . ?
O4 Ca1 O2 120.1(4) . 3_565 ?
O4 Ca1 O2 82.0(4) . . ?
O4 Ca1 O3 167.1(4) 3_565 3_565 ?
O4 Ca1 O3 116.0(3) . 3_565 ?
O4 Ca1 O3 116.0(3) 3_565 . ?
O4 Ca1 O3 167.1(4) . . ?
O4 Ca1 O4 66.6(5) . 3_565 ?
C1 O1 Ca1 119.0(8) . . ?
C2 O1 Ca1 122.9(6) . . ?
C2 O1 C1 114.9(8) . . ?
C3 O2 Ca1 114.1(6) . . ?
C3 O2 C4 123.4(9) . . ?
C4 O2 Ca1 120.8(6) . . ?
O1 C2 C3 110.6(8) . . ?
C2 C3 O2 113.6(10) . . ?
C5 O3 Ca1 126.5(5) . . ?
C6 O3 Ca1 117.9(4) . . ?
C6 O3 C5 111.8(7) . . ?
O3 C6 C6 112.5(9) . 3_565 ?
C7 O4 Ca1 124.9(10) . . ?
C7 O4 C8 93.3(12) . . ?
C8 O4 Ca1 116.6(7) . . ?
O4 C8 C8 97.3(10) . 3_565 ?
C9 O5 B1 121.5(4) . . ?
C12 O6 B1 121.8(4) . . ?
C15 O7 B1 121.5(5) . . ?
C18 O8 B1 122.5(4) . . ?
O5 C9 C10 110.8(5) . . ?
O5 C9 C11 109.3(6) . . ?
C10 C9 C11 109.6(6) . . ?
F1 C10 C9 109.0(6) . . ?
F2 C10 F1 105.6(7) . . ?
F2 C10 F3 107.3(6) . . ?
F2 C10 C9 115.2(5) . . ?
F3 C10 F1 104.4(6) . . ?
F3 C10 C9 114.5(6) . . ?
F4 C11 F5 110.0(7) . . ?
F4 C11 F6 103.0(8) . . ?
F4 C11 C9 114.9(6) . . ?
F5 C11 F6 105.5(7) . . ?
F5 C11 C9 114.1(7) . . ?
F6 C11 C9 108.2(6) . . ?
O6 C12 C13 108.0(5) . . ?
O6 C12 C14 111.3(5) . . ?
C13 C12 C14 113.1(6) . . ?
F7 C13 C12 110.2(5) . . ?
F8 C13 F7 105.0(6) . . ?
F8 C13 C12 113.5(6) . . ?
F9 C13 F7 105.9(6) . . ?
F9 C13 F8 107.7(5) . . ?
F9 C13 C12 113.9(6) . . ?
F10 C14 F12 108.1(7) . . ?
F10 C14 C12 112.0(6) . . ?
F11 C14 F10 106.8(6) . . ?
F11 C14 F12 106.1(7) . . ?
F11 C14 C12 113.5(7) . . ?
F12 C14 C12 110.0(6) . . ?
O7 C15 C16 106.8(9) . . ?
O7 C15 C17 106.3(6) . . ?
C17 C15 C16 112.6(8) . . ?
F13 C16 F15 98.1(14) . . ?
F13 C16 C15 104.1(12) . . ?
F14 C16 F13 118.7(19) . . ?
F14 C16 F15 111.9(11) . . ?
F14 C16 C15 118.7(14) . . ?
F15 C16 C15 102.2(16) . . ?
F16 C17 C15 108.1(8) . . ?
F17 C17 F16 106.0(6) . . ?
F17 C17 C15 111.1(8) . . ?
F18 C17 F16 111.4(9) . . ?
F18 C17 F17 108.7(9) . . ?
F18 C17 C15 111.4(6) . . ?
O8 C18 C19 108.3(4) . . ?
O8 C18 C20 110.4(4) . . ?
C19 C18 C20 112.8(5) . . ?
F19 C19 C18 110.2(5) . . ?
F20 C19 F19 105.8(5) . . ?
F20 C19 C18 114.0(5) . . ?
F21 C19 F19 104.5(5) . . ?
F21 C19 F20 107.0(5) . . ?
F21 C19 C18 114.7(5) . . ?
F22 C20 C18 110.7(6) . . ?
F23 C20 F22 107.3(5) . . ?
F23 C20 F24 108.4(6) . . ?
F23 C20 C18 111.8(5) . . ?
F24 C20 F22 107.4(6) . . ?
F24 C20 C18 111.1(5) . . ?
O5 B1 O7 106.0(4) . . ?
O6 B1 O5 107.7(4) . . ?
O6 B1 O7 113.9(4) . . ?
O8 B1 O5 112.9(4) . . ?
O8 B1 O6 108.3(4) . . ?
O8 B1 O7 108.1(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.510(3)
2 0.490(3)

_vrf_PLAT601_zz2018-1ca          
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        158 Ang**3
RESPONSE: No significant electron density could be localized in voids.
;
