# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1813621'
_audit_update_record             
;
2017-12-28 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_chemical_name_systematic        CaNDC
_chemical_name_common            CaNDC_7
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 Ca4 O24'
_chemical_formula_iupac          ?
_chemical_formula_weight         1265.28

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.5660(9)
_cell_length_b                   17.062(2)
_cell_length_c                   11.3231(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.531(4)
_cell_angle_gamma                90
_cell_volume                     1441.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6116
_cell_measurement_theta_min      2.3873
_cell_measurement_theta_max      25.3897
_cell_measurement_temperature    90.0(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.232
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656

_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      90.0(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            8899
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;
;

_reflns_number_total             2646
_reflns_number_gt                2445
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1109
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.882
_refine_ls_number_reflns         2646
_refine_ls_number_parameters     192
_refine_ls_number_restraints     126
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.2465P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Ca Ca 0.2262 0.3064 '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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca Ca01 0.24641(3) 0.47132(2) 0.48679(3) 0.00967(15) Uani d U . . 1 . .
O O002 0.48998(14) 0.07988(6) 0.05113(10) 0.0136(3) Uani d U . . 1 . .
O O003 0.50295(13) 0.44595(6) 0.40229(10) 0.0142(3) Uani d U . . 1 . .
O O004 0.08068(13) 0.42050(6) 0.30380(10) 0.0156(3) Uani d U . . 1 . .
O O005 0.74151(14) 0.45648(6) 0.31620(10) 0.0164(3) Uani d U . . 1 . .
O O006 0.25066(13) 0.09139(6) 0.13781(10) 0.0170(3) Uani d U . . 1 . .
O O007 0.39324(14) 0.36713(6) 0.60775(10) 0.0186(3) Uani d U . . 1 . .
H H007 0.4995 0.378 0.6282 0.028 Uiso calc U . R 1 . .
C C008 0.39585(18) 0.11790(8) 0.11401(13) 0.0114(3) Uani d U . . 1 . .
C C009 0.60121(19) 0.42102(8) 0.33093(13) 0.0114(3) Uani d U . . 1 . .
C C00A 0.55708(18) 0.33348(8) 0.14295(13) 0.0121(3) Uani d U . . 1 . .
C C00B 0.51106(18) 0.25824(8) 0.09046(13) 0.0114(3) Uani d U . . 1 . .
C C00C 0.45711(18) 0.19688(8) 0.16388(14) 0.0117(3) Uani d U . . 1 . .
C C00D 0.55079(19) 0.34449(8) 0.26725(14) 0.0124(3) Uani d U . . 1 . .
C C00E 0.59805(19) 0.39566(9) 0.06768(14) 0.0151(3) Uani d U . . 1 . .
H H00E 0.6248 0.4452 0.1001 0.018 Uiso calc U . R 1 . .
C C00F 0.4987(2) 0.28432(9) 0.33490(14) 0.0144(3) Uani d U . . 1 . .
H H00F 0.4945 0.2924 0.4156 0.017 Uiso calc U . R 1 . .
C C00G 0.51341(19) 0.24775(9) -0.03341(14) 0.0145(3) Uani d U . . 1 . .
H H00G 0.4843 0.1992 -0.0685 0.017 Uiso calc U . R 1 . .
C C00H 0.45177(19) 0.21053(9) 0.28295(14) 0.0145(3) Uani d U . . 1 . .
H H00H 0.4167 0.1705 0.3299 0.017 Uiso calc U . R 1 . .
C C00I 0.5985(2) 0.38324(9) -0.05184(14) 0.0177(3) Uani d U . . 1 . .
H H00I 0.6255 0.4242 -0.1 0.021 Uiso calc U . R 1 . .
C C00J 0.5581(2) 0.30838(9) -0.10205(15) 0.0182(3) Uani d U . . 1 . .
H H00J 0.5619 0.3001 -0.1828 0.022 Uiso calc U . R 1 . .
C C00K 0.1149(2) 0.42993(10) 0.18390(15) 0.0201(4) Uani d U . . 1 . .
H H00A 0.2374 0.4473 0.1862 0.024 Uiso calc U . R 1 . .
H H00B 0.036 0.47 0.1437 0.024 Uiso calc U . R 1 . .
C C00L 0.0857(2) 0.35417(12) 0.11374(17) 0.0301(4) Uani d U . . 1 . .
H H00C 0.1595 0.3138 0.1553 0.045 Uiso calc U . R 1 . .
H H00D 0.1171 0.3616 0.0358 0.045 Uiso calc U . R 1 . .
H H00K -0.038 0.3391 0.1056 0.045 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca01 O003 . 2.3421(10) ?
Ca01 O002 4_566 2.3508(11) ?
Ca01 O004 . 2.3993(11) ?
Ca01 O007 . 2.4014(11) ?
Ca01 O006 2 2.4897(11) ?
Ca01 O003 3_666 2.5254(11) ?
Ca01 O005 3_666 2.5368(12) ?
Ca01 O002 2 2.5612(11) ?
Ca01 C009 3_666 2.8594(15) ?
Ca01 C008 2 2.8827(15) ?
Ca01 Ca01 3_566 3.9140(7) ?
Ca01 Ca01 3_666 3.9234(7) ?
O002 C008 . 1.2661(18) ?
O002 Ca01 4_665 2.3507(11) ?
O002 Ca01 2_545 2.5612(11) ?
O003 C009 . 1.2592(18) ?
O003 Ca01 3_666 2.5254(11) ?
O004 C00K . 1.4325(19) ?
O005 C009 . 1.2567(18) ?
O005 Ca01 3_666 2.5368(12) ?
O006 C008 . 1.2577(18) ?
O006 Ca01 2_545 2.4897(11) ?
O007 H007 . 0.82 ?
C008 C00C . 1.504(2) ?
C008 Ca01 2_545 2.8826(15) ?
C009 C00D . 1.5098(19) ?
C009 Ca01 3_666 2.8594(15) ?
C00A C00E . 1.427(2) ?
C00A C00D . 1.428(2) ?
C00A C00B . 1.433(2) ?
C00B C00G . 1.417(2) ?
C00B C00C . 1.437(2) ?
C00C C00H . 1.375(2) ?
C00D C00F . 1.377(2) ?
C00E C00I . 1.370(2) ?
C00E H00E . 0.93 ?
C00F C00H . 1.410(2) ?
C00F H00F . 0.93 ?
C00G C00J . 1.370(2) ?
C00G H00G . 0.93 ?
C00H H00H . 0.93 ?
C00I C00J . 1.411(2) ?
C00I H00I . 0.93 ?
C00J H00J . 0.93 ?
C00K C00L . 1.514(2) ?
C00K H00A . 0.97 ?
C00K H00B . 0.97 ?
C00L H00C . 0.96 ?
C00L H00D . 0.96 ?
C00L H00K . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O003 Ca01 O002 . 4_566 147.17(4) ?
O003 Ca01 O004 . . 86.01(4) ?
O002 Ca01 O004 4_566 . 78.07(4) ?
O003 Ca01 O007 . . 76.10(4) ?
O002 Ca01 O007 4_566 . 82.86(4) ?
O004 Ca01 O007 . . 110.56(4) ?
O003 Ca01 O006 . 2 80.49(4) ?
O002 Ca01 O006 4_566 2 124.52(4) ?
O004 Ca01 O006 . 2 81.98(4) ?
O007 Ca01 O006 . 2 152.34(4) ?
O003 Ca01 O003 . 3_666 72.64(4) ?
O002 Ca01 O003 4_566 3_666 130.08(4) ?
O004 Ca01 O003 . 3_666 150.87(4) ?
O007 Ca01 O003 . 3_666 83.78(4) ?
O006 Ca01 O003 2 3_666 75.25(4) ?
O003 Ca01 O005 . 3_666 122.50(4) ?
O002 Ca01 O005 4_566 3_666 79.59(4) ?
O004 Ca01 O005 . 3_666 150.75(4) ?
O007 Ca01 O005 . 3_666 84.95(4) ?
O006 Ca01 O005 2 3_666 95.52(4) ?
O003 Ca01 O005 3_666 3_666 51.42(3) ?
O003 Ca01 O002 . 2 131.92(4) ?
O002 Ca01 O002 4_566 2 74.42(4) ?
O004 Ca01 O002 . 2 82.30(4) ?
O007 Ca01 O002 . 2 151.08(4) ?
O006 Ca01 O002 2 2 51.78(3) ?
O003 Ca01 O002 3_666 2 97.19(3) ?
O005 Ca01 O002 3_666 2 73.66(4) ?
O003 Ca01 C009 . 3_666 98.70(4) ?
O002 Ca01 C009 4_566 3_666 105.65(4) ?
O004 Ca01 C009 . 3_666 161.11(4) ?
O007 Ca01 C009 . 3_666 88.32(4) ?
O006 Ca01 C009 2 3_666 80.80(4) ?
O003 Ca01 C009 3_666 3_666 26.11(4) ?
O005 Ca01 C009 3_666 3_666 26.06(4) ?
O002 Ca01 C009 2 3_666 80.98(4) ?
O003 Ca01 C008 . 2 106.20(4) ?
O002 Ca01 C008 4_566 2 99.90(4) ?
O004 Ca01 C008 . 2 82.19(4) ?
O007 Ca01 C008 . 2 167.23(4) ?
O006 Ca01 C008 2 2 25.77(4) ?
O003 Ca01 C008 3_666 2 84.97(4) ?
O005 Ca01 C008 3_666 2 83.31(4) ?
O002 Ca01 C008 2 2 26.05(4) ?
C009 Ca01 C008 3_666 2 78.92(4) ?
O003 Ca01 Ca01 . 3_566 160.37(3) ?
O002 Ca01 Ca01 4_566 3_566 39.08(3) ?
O004 Ca01 Ca01 . 3_566 77.77(3) ?
O007 Ca01 Ca01 . 3_566 119.87(3) ?
O006 Ca01 Ca01 2 3_566 86.30(3) ?
O003 Ca01 Ca01 3_666 3_566 117.94(3) ?
O005 Ca01 Ca01 3_666 3_566 72.99(3) ?
O002 Ca01 Ca01 2 3_566 35.35(2) ?
C009 Ca01 Ca01 3_666 3_566 93.41(3) ?
C008 Ca01 Ca01 2 3_566 61.01(3) ?
O003 Ca01 Ca01 . 3_666 37.90(3) ?
O002 Ca01 Ca01 4_566 3_666 156.36(3) ?
O004 Ca01 Ca01 . 3_666 121.38(3) ?
O007 Ca01 Ca01 . 3_666 77.70(3) ?
O006 Ca01 Ca01 2 3_666 74.79(2) ?
O003 Ca01 Ca01 3_666 3_666 34.73(2) ?
O005 Ca01 Ca01 3_666 3_666 85.38(3) ?
O002 Ca01 Ca01 2 3_666 118.65(3) ?
C009 Ca01 Ca01 3_666 3_666 60.81(3) ?
C008 Ca01 Ca01 2 3_666 96.32(3) ?
Ca01 Ca01 Ca01 3_566 3_666 149.756(16) ?
C008 O002 Ca01 . 4_665 159.18(10) ?
C008 O002 Ca01 . 2_545 91.30(8) ?
Ca01 O002 Ca01 4_665 2_545 105.58(4) ?
C009 O003 Ca01 . . 160.37(10) ?
C009 O003 Ca01 . 3_666 91.92(8) ?
Ca01 O003 Ca01 . 3_666 107.36(4) ?
C00K O004 Ca01 . . 128.85(9) ?
C009 O005 Ca01 . 3_666 91.45(9) ?
C008 O006 Ca01 . 2_545 94.85(9) ?
Ca01 O007 H007 . . 109.5 ?
O006 C008 O002 . . 121.92(13) ?
O006 C008 C00C . . 117.87(13) ?
O002 C008 C00C . . 120.20(13) ?
O006 C008 Ca01 . 2_545 59.39(8) ?
O002 C008 Ca01 . 2_545 62.66(7) ?
C00C C008 Ca01 . 2_545 175.94(9) ?
O005 C009 O003 . . 121.60(13) ?
O005 C009 C00D . . 120.34(13) ?
O003 C009 C00D . . 117.99(12) ?
O005 C009 Ca01 . 3_666 62.49(8) ?
O003 C009 Ca01 . 3_666 61.97(8) ?
C00D C009 Ca01 . 3_666 160.08(10) ?
C00E C00A C00D . . 122.46(13) ?
C00E C00A C00B . . 118.70(14) ?
C00D C00A C00B . . 118.75(13) ?
C00G C00B C00A . . 118.80(13) ?
C00G C00B C00C . . 122.12(13) ?
C00A C00B C00C . . 119.03(13) ?
C00H C00C C00B . . 120.06(13) ?
C00H C00C C008 . . 117.54(13) ?
C00B C00C C008 . . 122.33(13) ?
C00F C00D C00A . . 120.62(13) ?
C00F C00D C009 . . 116.88(14) ?
C00A C00D C009 . . 122.50(13) ?
C00I C00E C00A . . 120.75(14) ?
C00I C00E H00E . . 119.6 ?
C00A C00E H00E . . 119.6 ?
C00D C00F C00H . . 120.61(14) ?
C00D C00F H00F . . 119.7 ?
C00H C00F H00F . . 119.7 ?
C00J C00G C00B . . 120.73(14) ?
C00J C00G H00G . . 119.6 ?
C00B C00G H00G . . 119.6 ?
C00C C00H C00F . . 120.92(14) ?
C00C C00H H00H . . 119.5 ?
C00F C00H H00H . . 119.5 ?
C00E C00I C00J . . 120.14(15) ?
C00E C00I H00I . . 119.9 ?
C00J C00I H00I . . 119.9 ?
C00G C00J C00I . . 120.83(15) ?
C00G C00J H00J . . 119.6 ?
C00I C00J H00J . . 119.6 ?
O004 C00K C00L . . 111.59(14) ?
O004 C00K H00A . . 109.3 ?
C00L C00K H00A . . 109.3 ?
O004 C00K H00B . . 109.3 ?
C00L C00K H00B . . 109.3 ?
H00A C00K H00B . . 108.0 ?
C00K C00L H00C . . 109.5 ?
C00K C00L H00D . . 109.5 ?
H00C C00L H00D . . 109.5 ?
C00K C00L H00K . . 109.5 ?
H00C C00L H00K . . 109.5 ?
H00D C00L H00K . . 109.5 ?


_exptl_crystal_preparation       Luminescent
