# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1950587'
loop_
_audit_author_name
_audit_author_address
'zhaofeng wu'
;Fujian Institute of Research on the Structure of Matte
China
;
_audit_update_record             
;
2020-02-13 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H38 Ca O10'
_chemical_formula_weight         886.92

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   46.0700(16)
_cell_length_b                   7.8309(3)
_cell_length_c                   12.0264(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.8640(10)
_cell_angle_gamma                90
_cell_volume                     4212.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20969
_cell_measurement_theta_min      3.953
_cell_measurement_theta_max      67.679

_exptl_crystal_description       flake
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.825
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker, D8 Venture, PHOTON II '
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20252
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.953
_diffrn_reflns_theta_max         74.698
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4186
_reflns_number_gt                3872
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+3.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4186
_refine_ls_number_parameters     311
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_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 0.500000 0.20275(5) 0.250000 0.01620(11) Uani 1 2 d S T P . .
O1 O 0.46525(2) 0.22954(15) 0.36093(9) 0.0283(3) Uani 1 1 d . . . . .
O2 O 0.47917(2) 0.3169(2) 0.54068(10) 0.0440(4) Uani 1 1 d . . . . .
H2 H 0.5058(5) 0.275(3) 0.5439(19) 0.053 Uiso 1 1 d . U . . .
O3 O 0.03995(2) 0.30619(17) -0.08839(9) 0.0327(3) Uani 1 1 d . . . . .
O4 O 0.03166(2) 0.26107(18) 0.08366(10) 0.0361(3) Uani 1 1 d . . . . .
O5 O 0.48737(5) -0.0865(3) 0.24057(19) 0.0278(5) Uani 0.5 1 d D . P . .
H5A H 0.4818(9) -0.140(5) 0.180(2) 0.042 Uiso 0.5 1 d D U P . .
H5B H 0.4806(9) -0.126(5) 0.293(3) 0.042 Uiso 0.5 1 d D U P . .
O6 O 0.500000 0.4987(2) 0.250000 0.0471(5) Uani 1 2 d DS T P . .
H6 H 0.4925(6) 0.560(3) 0.1930(17) 0.071 Uiso 1 1 d D U . . .
C1 C 0.25150(3) 0.69360(17) 0.45937(11) 0.0137(3) Uani 1 1 d . . . . .
C2 C 0.22441(3) 0.61691(17) 0.38137(11) 0.0144(3) Uani 1 1 d . . . . .
C3 C 0.20823(3) 0.49657(18) 0.42683(11) 0.0183(3) Uani 1 1 d . . . . .
H3 H 0.215965 0.455164 0.502388 0.022 Uiso 1 1 calc R U . . .
C4 C 0.18103(3) 0.43644(18) 0.36338(12) 0.0192(3) Uani 1 1 d . . . . .
H4 H 0.170366 0.354581 0.396330 0.023 Uiso 1 1 calc R U . . .
C5 C 0.16891(3) 0.49382(17) 0.25161(11) 0.0165(3) Uani 1 1 d . . . . .
C6 C 0.18598(3) 0.60742(18) 0.20427(11) 0.0175(3) Uani 1 1 d . . . . .
H6A H 0.178763 0.644149 0.127304 0.021 Uiso 1 1 calc R U . . .
C7 C 0.21336(3) 0.66788(18) 0.26765(11) 0.0171(3) Uani 1 1 d . . . . .
H7 H 0.224650 0.744437 0.233378 0.021 Uiso 1 1 calc R U . . .
C8 C 0.13839(3) 0.43986(17) 0.18941(11) 0.0173(3) Uani 1 1 d . . . . .
C9 C 0.11725(3) 0.3964(2) 0.25075(12) 0.0229(3) Uani 1 1 d . . . . .
H9 H 0.122818 0.397545 0.332088 0.027 Uiso 1 1 calc R U . . .
C10 C 0.08839(3) 0.3517(2) 0.19527(12) 0.0246(3) Uani 1 1 d . . . . .
H10 H 0.074412 0.322069 0.238696 0.029 Uiso 1 1 calc R U . . .
C11 C 0.07969(3) 0.34970(18) 0.07628(12) 0.0196(3) Uani 1 1 d . . . . .
C12 C 0.10057(3) 0.3910(2) 0.01384(12) 0.0221(3) Uani 1 1 d . . . . .
H12 H 0.094894 0.389343 -0.067486 0.027 Uiso 1 1 calc R U . . .
C13 C 0.12963(3) 0.43443(19) 0.06963(12) 0.0209(3) Uani 1 1 d . . . . .
H13 H 0.143731 0.460788 0.026052 0.025 Uiso 1 1 calc R U . . .
C14 C 0.04834(3) 0.3034(2) 0.01658(12) 0.0221(3) Uani 1 1 d . . . . .
C15 C 0.28148(3) 0.62794(16) 0.45114(11) 0.0139(3) Uani 1 1 d . . . . .
C16 C 0.29213(3) 0.64777(17) 0.35276(11) 0.0168(3) Uani 1 1 d . . . . .
H16 H 0.279886 0.701488 0.287272 0.020 Uiso 1 1 calc R U . . .
C17 C 0.32047(3) 0.58990(18) 0.34918(11) 0.0167(3) Uani 1 1 d . . . . .
H17 H 0.327267 0.604947 0.281214 0.020 Uiso 1 1 calc R U . . .
C18 C 0.33912(3) 0.51002(17) 0.44382(11) 0.0149(3) Uani 1 1 d . . . . .
C19 C 0.32805(3) 0.48777(17) 0.54113(11) 0.0169(3) Uani 1 1 d . . . . .
H19 H 0.340165 0.432936 0.606416 0.020 Uiso 1 1 calc R U . . .
C20 C 0.29969(3) 0.54404(18) 0.54463(11) 0.0173(3) Uani 1 1 d . . . . .
H20 H 0.292591 0.525165 0.611556 0.021 Uiso 1 1 calc R U . . .
C21 C 0.36985(3) 0.45235(17) 0.44305(11) 0.0158(3) Uani 1 1 d . . . . .
C22 C 0.37692(3) 0.38772(18) 0.34454(11) 0.0182(3) Uani 1 1 d . . . . .
H22 H 0.361774 0.379135 0.275549 0.022 Uiso 1 1 calc R U . . .
C23 C 0.40585(3) 0.33589(18) 0.34633(12) 0.0192(3) Uani 1 1 d . . . . .
H23 H 0.410302 0.291931 0.278676 0.023 Uiso 1 1 calc R U . . .
C24 C 0.42842(3) 0.34785(18) 0.44662(11) 0.0179(3) Uani 1 1 d . . . . .
C25 C 0.42153(3) 0.41134(19) 0.54540(12) 0.0212(3) Uani 1 1 d . . . . .
H25 H 0.436720 0.419718 0.614285 0.025 Uiso 1 1 calc R U . . .
C26 C 0.39263(3) 0.46232(19) 0.54367(12) 0.0206(3) Uani 1 1 d . . . . .
H26 H 0.388190 0.504686 0.611745 0.025 Uiso 1 1 calc R U . . .
C27 C 0.45957(3) 0.29359(18) 0.44663(12) 0.0201(3) 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 O6 2.3179(19) . ?
Ca1 O1 2.3258(10) 2_655 ?
Ca1 O1 2.3260(10) . ?
Ca1 O5 2.334(2) 2_655 ?
Ca1 O5 2.334(2) . ?
Ca1 O3 2.3358(10) 8_556 ?
Ca1 O3 2.3358(10) 7 ?
O1 C27 1.2295(18) . ?
O2 C27 1.2799(18) . ?
O2 H2 1.26(2) . ?
O3 C14 1.2287(18) . ?
O4 C14 1.2839(19) . ?
O5 O5 1.131(5) 2_655 ?
O5 H5A 0.828(19) . ?
O5 H5B 0.831(19) . ?
O6 H6 0.838(16) . ?
O6 H6 0.838(16) 2_655 ?
C1 C1 1.349(3) 7_566 ?
C1 C2 1.4958(17) . ?
C1 C15 1.4990(17) . ?
C2 C3 1.3919(19) . ?
C2 C7 1.3982(18) . ?
C3 C4 1.3845(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.4003(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3960(19) . ?
C5 C8 1.4868(17) . ?
C6 C7 1.3913(18) . ?
C6 H6A 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.398(2) . ?
C8 C13 1.4004(19) . ?
C9 C10 1.3820(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(2) . ?
C11 C14 1.4955(18) . ?
C12 C13 1.3884(19) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.3939(19) . ?
C15 C20 1.3956(18) . ?
C16 C17 1.3927(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.3987(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.3951(19) . ?
C18 C21 1.4882(17) . ?
C19 C20 1.3891(18) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.3968(19) . ?
C21 C26 1.4011(18) . ?
C22 C23 1.3883(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.3941(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(2) . ?
C24 C27 1.4967(18) . ?
C25 C26 1.3854(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

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
O6 Ca1 O1 84.83(3) . 2_655 ?
O6 Ca1 O1 84.83(3) . . ?
O1 Ca1 O1 169.65(6) 2_655 . ?
O6 Ca1 O5 165.98(6) . 2_655 ?
O1 Ca1 O5 85.28(6) 2_655 2_655 ?
O1 Ca1 O5 104.91(6) . 2_655 ?
O6 Ca1 O5 165.98(6) . . ?
O1 Ca1 O5 104.92(6) 2_655 . ?
O1 Ca1 O5 85.27(6) . . ?
O5 Ca1 O5 28.04(11) 2_655 . ?
O6 Ca1 O3 91.72(3) . 8_556 ?
O1 Ca1 O3 88.08(4) 2_655 8_556 ?
O1 Ca1 O3 92.23(4) . 8_556 ?
O5 Ca1 O3 78.05(6) 2_655 8_556 ?
O5 Ca1 O3 98.56(6) . 8_556 ?
O6 Ca1 O3 91.72(3) . 7 ?
O1 Ca1 O3 92.23(4) 2_655 7 ?
O1 Ca1 O3 88.08(4) . 7 ?
O5 Ca1 O3 98.56(6) 2_655 7 ?
O5 Ca1 O3 78.05(6) . 7 ?
O3 Ca1 O3 176.56(7) 8_556 7 ?
C27 O1 Ca1 146.27(10) . . ?
C27 O2 H2 117.7(10) . . ?
C14 O3 Ca1 147.72(10) . 7 ?
O5 O5 Ca1 75.98(6) 2_655 . ?
O5 O5 H5A 105(3) 2_655 . ?
Ca1 O5 H5A 123(3) . . ?
O5 O5 H5B 114(3) 2_655 . ?
Ca1 O5 H5B 118(3) . . ?
H5A O5 H5B 113(4) . . ?
Ca1 O6 H6 124.7(19) . . ?
Ca1 O6 H6 124.7(19) . 2_655 ?
H6 O6 H6 111(4) . 2_655 ?
C1 C1 C2 120.15(14) 7_566 . ?
C1 C1 C15 121.91(14) 7_566 . ?
C2 C1 C15 117.67(11) . . ?
C3 C2 C7 118.29(11) . . ?
C3 C2 C1 118.05(11) . . ?
C7 C2 C1 123.52(12) . . ?
C4 C3 C2 120.85(12) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.34(13) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 117.51(12) . . ?
C6 C5 C8 122.22(12) . . ?
C4 C5 C8 120.22(12) . . ?
C7 C6 C5 121.26(12) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C6 C7 C2 120.56(12) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9 C8 C13 118.04(12) . . ?
C9 C8 C5 119.88(12) . . ?
C13 C8 C5 122.06(12) . . ?
C10 C9 C8 121.22(13) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.42(13) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.10(12) . . ?
C10 C11 C14 120.25(13) . . ?
C12 C11 C14 120.65(12) . . ?
C13 C12 C11 120.45(13) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 120.76(13) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
O3 C14 O4 124.20(13) . . ?
O3 C14 C11 121.24(13) . . ?
O4 C14 C11 114.56(12) . . ?
C16 C15 C20 118.06(12) . . ?
C16 C15 C1 122.35(11) . . ?
C20 C15 C1 119.59(12) . . ?
C17 C16 C15 120.89(12) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 121.20(12) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 117.50(12) . . ?
C19 C18 C21 120.46(12) . . ?
C17 C18 C21 122.03(12) . . ?
C20 C19 C18 121.44(12) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C15 120.87(12) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C22 C21 C26 118.30(12) . . ?
C22 C21 C18 122.06(12) . . ?
C26 C21 C18 119.64(12) . . ?
C23 C22 C21 120.72(12) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.53(13) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.13(12) . . ?
C25 C24 C27 121.04(12) . . ?
C23 C24 C27 119.83(12) . . ?
C26 C25 C24 120.31(12) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 121.01(13) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
O1 C27 O2 123.52(13) . . ?
O1 C27 C24 120.82(12) . . ?
O2 C27 C24 115.65(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O3 1.26(2) 2.57(2) 3.6421(16) 141.3(15) 8_556
O5 H5A O2 0.828(19) 2.15(2) 2.957(3) 163(4) 6
O5 H5B O4 0.831(19) 1.92(2) 2.748(3) 173(4) 4_545
O6 H6 O2 0.838(16) 2.032(17) 2.8608(15) 170(3) 6_565

_refine_diff_density_max         0.206
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.056

