# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1533618'
_audit_update_record             
;
2017-04-10 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            (R)-AlaNDI-Ca
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27.12 H28.50 Ca N4.38 O11.38'
_chemical_formula_weight         637.87

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'
N N 0.0061 0.0033 '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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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+1/2, -y+1/2, -z+3/4'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   21.4140(14)
_cell_length_b                   21.4140(14)
_cell_length_c                   14.5326(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6664.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.3625
_cell_measurement_theta_max      24.841

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             2663
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.249
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'KAPPA APEX2 QUAZAR Mo, Bruker'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95896
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.345
_diffrn_reflns_theta_max         25.722
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6322
_reflns_number_gt                4572
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_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       'APEX2 v2011 .2-0 (Bruker)'
_computing_cell_refinement       'SAINT V8.34A (Bruker)'
_computing_data_reduction        'SAINT V8.34A (Bruker)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  WinGX

_refine_special_details          
'Refined as a 2-component inversion twin., Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1783P)²+3.1608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(11)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6322
_refine_ls_number_parameters     440
_refine_ls_number_restraints     403
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0933
_refine_ls_wR_factor_ref         0.2793
_refine_ls_wR_factor_gt          0.2508
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.064
_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
C1S C 0.821(2) 1.114(4) -0.318(5) 0.31(6) Uani 0.363(11) 1 d D U P A -1
H1S H 0.7808 1.1072 -0.3452 0.367 Uiso 0.363(11) 1 calc R U P A -1
C2S C 0.8898(14) 1.1788(17) -0.219(2) 0.102(14) Uani 0.363(11) 1 d D U P A -1
H2S1 H 0.9206 1.1640 -0.2643 0.152 Uiso 0.363(11) 1 calc R U P A -1
H2S2 H 0.8885 1.2245 -0.2202 0.152 Uiso 0.363(11) 1 calc R U P A -1
H2S3 H 0.9016 1.1643 -0.1578 0.152 Uiso 0.363(11) 1 calc R U P A -1
C3S C 0.7772(12) 1.1688(15) -0.189(2) 0.106(11) Uani 0.363(11) 1 d D U P A -1
H3S1 H 0.7892 1.1972 -0.1393 0.158 Uiso 0.363(11) 1 calc R U P A -1
H3S2 H 0.7455 1.1889 -0.2277 0.158 Uiso 0.363(11) 1 calc R U P A -1
H3S3 H 0.7601 1.1303 -0.1628 0.158 Uiso 0.363(11) 1 calc DR U P A -1
N1S N 0.8297(11) 1.1546(13) -0.243(2) 0.15(2) Uani 0.363(11) 1 d D U P A -1
O1S O 0.8700(18) 1.0872(15) -0.346(3) 0.21(2) Uani 0.363(11) 1 d D U P A -1
O1W O 0.8919(14) 0.9455(8) -0.3230(17) 0.273(16) Uani 0.82(2) 1 d . U P B 2
O2W O 0.164(2) 1.0695(17) 0.134(3) 0.09(2) Uani 0.18(2) 1 d . U P B 3
C1 C 0.5850(4) 0.8939(4) -0.1513(5) 0.0502(16) Uani 1 1 d . U . . .
C2 C 0.5264(3) 0.9313(3) -0.1466(4) 0.0382(13) Uani 1 1 d . U . . .
C3 C 0.4698(3) 0.9025(3) -0.1395(4) 0.0434(14) Uani 1 1 d . U . . .
H3 H 0.4675 0.8582 -0.1368 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4146(3) 0.9386(4) -0.1361(4) 0.0488(16) Uani 1 1 d . U . . .
H4 H 0.3752 0.9183 -0.1325 0.059 Uiso 1 1 calc R U . . .
C5 C 0.4171(3) 1.0022(3) -0.1377(4) 0.0442(14) Uani 1 1 d . U . . .
C6 C 0.3588(4) 1.0399(4) -0.1330(4) 0.0559(18) Uani 1 1 d . U . . .
C7 C 0.4204(5) 1.1370(4) -0.1388(5) 0.064(2) Uani 1 1 d . U . . .
C8 C 0.4797(4) 1.0982(3) -0.1459(4) 0.0476(15) Uani 1 1 d . U . . .
C9 C 0.5370(5) 1.1267(3) -0.1520(4) 0.0577(18) Uani 1 1 d . U . . .
H9 H 0.5397 1.1710 -0.1516 0.069 Uiso 1 1 calc R U . . .
C10 C 0.5911(4) 1.0911(4) -0.1589(5) 0.0561(18) Uani 1 1 d . U . . .
H10 H 0.6305 1.1112 -0.1645 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5881(3) 1.0273(4) -0.1575(4) 0.0451(15) Uani 1 1 d . U . . .
C12 C 0.6468(4) 0.9903(4) -0.1668(4) 0.0568(18) Uani 1 1 d . U . . .
C13 C 0.4758(3) 1.0330(3) -0.1432(4) 0.0372(13) Uani 1 1 d . U . . .
C14 C 0.5305(3) 0.9969(3) -0.1496(3) 0.0324(12) Uani 1 1 d . U . . .
C15 C 0.6990(4) 0.8897(5) -0.1721(5) 0.071(3) Uani 1 1 d . U . . .
H15 H 0.7320 0.9209 -0.1884 0.085 Uiso 1 1 calc R U . . .
C16 C 0.7014(6) 0.8417(7) -0.2467(6) 0.124(6) Uani 1 1 d . U . . .
H16A H 0.6784 0.8044 -0.2271 0.186 Uiso 1 1 calc R U . . .
H16B H 0.7450 0.8305 -0.2590 0.186 Uiso 1 1 calc R U . . .
H16C H 0.6824 0.8586 -0.3027 0.186 Uiso 1 1 calc R U . . .
C17 C 0.7161(4) 0.8667(4) -0.0768(5) 0.065(2) Uani 1 1 d . U . . .
C18 C 0.3079(5) 1.1429(5) -0.1319(5) 0.081(3) Uani 1 1 d . U . . .
H18 H 0.3223 1.1873 -0.1293 0.098 Uiso 1 1 calc R U . . .
C19 C 0.2650(6) 1.1352(7) -0.0493(5) 0.111(5) Uani 1 1 d . U . . .
H19A H 0.2575 1.0907 -0.0384 0.166 Uiso 1 1 calc R U . . .
H19B H 0.2252 1.1563 -0.0614 0.166 Uiso 1 1 calc R U . . .
H19C H 0.2847 1.1537 0.0051 0.166 Uiso 1 1 calc R U . . .
C20 C 0.2775(5) 1.1360(5) -0.2251(5) 0.078(3) Uani 1 1 d . U . . .
C21 C 0.6409(8) 0.7497(8) 0.0468(10) 0.125(4) Uani 1 1 d D U . . .
H21 H 0.6433 0.7686 -0.0123 0.151 Uiso 1 1 calc R U . . .
C22 C 0.5782(13) 0.6944(12) 0.1639(15) 0.222(11) Uani 1 1 d D U . . .
H22A H 0.6115 0.7100 0.2040 0.333 Uiso 1 1 calc R U . . .
H22B H 0.5753 0.6489 0.1697 0.333 Uiso 1 1 calc R U . . .
H22C H 0.5383 0.7133 0.1820 0.333 Uiso 1 1 calc R U . . .
C23 C 0.5484(12) 0.6997(11) 0.0013(16) 0.215(11) Uani 1 1 d D U . . .
H23A H 0.5158 0.6716 0.0244 0.323 Uiso 1 1 calc R U . . .
H23B H 0.5296 0.7393 -0.0176 0.323 Uiso 1 1 calc R U . . .
H23C H 0.5692 0.6803 -0.0516 0.323 Uiso 1 1 calc R U . . .
C24 C 0.7989(9) 0.9737(10) 0.0469(13) 0.138(5) Uani 1 1 d . U . . .
H24 H 0.7549 0.9782 0.0428 0.166 Uiso 1 1 calc R U . . .
C25 C 0.8955(9) 1.0179(18) 0.047(2) 0.281(18) Uani 1 1 d D U . . .
H25A H 0.9177 1.0545 0.0235 0.422 Uiso 1 1 calc R U . . .
H25B H 0.8976 1.0178 0.1147 0.422 Uiso 1 1 calc R U . . .
H25C H 0.9151 0.9799 0.0234 0.422 Uiso 1 1 calc R U . . .
C26 C 0.8030(11) 1.0724(12) -0.0114(18) 0.199(9) Uani 1 1 d D U . . .
H26A H 0.8138 1.0797 -0.0761 0.298 Uiso 1 1 calc DR U . . .
H26B H 0.8158 1.1085 0.0255 0.298 Uiso 1 1 calc R U . . .
H26C H 0.7578 1.0664 -0.0057 0.298 Uiso 1 1 calc R U . . .
N1 N 0.6406(3) 0.9256(3) -0.1684(3) 0.0532(15) Uani 1 1 d . U . . .
N2 N 0.3658(4) 1.1050(4) -0.1283(4) 0.0630(17) Uani 1 1 d . U . . .
N3 N 0.5919(7) 0.7105(6) 0.0703(11) 0.140(4) Uani 1 1 d D U . . .
N4 N 0.8334(7) 1.0201(8) 0.0195(15) 0.175(7) Uani 1 1 d D U . . .
O1 O 0.5847(3) 0.8373(3) -0.1431(4) 0.0726(16) Uani 1 1 d . U . . .
O2 O 0.3074(3) 1.0161(3) -0.1307(4) 0.0765(18) Uani 1 1 d . U . . .
O3 O 0.4234(4) 1.1937(3) -0.1418(5) 0.090(2) Uani 1 1 d . U . . .
O4 O 0.6973(3) 1.0160(4) -0.1727(4) 0.0795(19) Uani 1 1 d . U . . .
O5 O 0.6889(3) 0.8878(3) -0.0083(3) 0.077(2) Uani 1 1 d . U . . .
O6 O 0.7621(3) 0.8303(4) -0.0727(3) 0.088(2) Uani 1 1 d . U . . .
O7 O 0.3074(3) 1.1118(3) -0.2892(3) 0.077(2) Uani 1 1 d . U . . .
O8 O 0.2238(3) 1.1604(4) -0.2343(3) 0.086(2) Uani 1 1 d . U . . .
O9 O 0.6824(5) 0.7593(5) 0.1071(6) 0.124(3) Uani 1 1 d D U . . .
O10 O 0.8202(5) 0.9230(5) 0.0787(6) 0.113(3) Uani 1 1 d . U . . .
Ca1 Ca 0.75695(9) 0.83726(11) 0.10092(9) 0.0807(8) 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
C1S O1S 1.27(3) . ?
C1S N1S 1.41(2) . ?
C2S N1S 1.43(2) . ?
C3S N1S 1.401(16) . ?
C1 O1 1.219(9) . ?
C1 N1 1.392(11) . ?
C1 C2 1.489(10) . ?
C2 C3 1.365(10) . ?
C2 C14 1.407(9) . ?
C3 C4 1.415(10) . ?
C4 C5 1.363(10) . ?
C5 C13 1.421(10) . ?
C5 C6 1.489(10) . ?
C6 O2 1.213(11) . ?
C6 N2 1.402(12) . ?
C7 O3 1.218(11) . ?
C7 N2 1.364(13) . ?
C7 C8 1.521(11) . ?
C8 C9 1.374(12) . ?
C8 C13 1.399(10) . ?
C9 C10 1.390(12) . ?
C10 C11 1.368(11) . ?
C11 C14 1.398(9) . ?
C11 C12 1.493(11) . ?
C12 O4 1.215(10) . ?
C12 N1 1.394(11) . ?
C13 C14 1.406(9) . ?
C15 N1 1.470(10) . ?
C15 C16 1.495(14) . ?
C15 C17 1.516(10) . ?
C17 O5 1.238(9) . ?
C17 O6 1.258(9) . ?
C17 Ca1 2.798(7) . ?
C18 N2 1.485(10) . ?
C18 C20 1.510(11) . ?
C18 C19 1.519(14) . ?
C20 O7 1.243(9) . ?
C20 O8 1.270(10) . ?
C20 Ca1 2.695(7) 3_674 ?
C21 O9 1.264(17) . ?
C21 N3 1.387(15) . ?
C21 Ca1 3.210(17) . ?
C22 N3 1.434(17) . ?
C23 N3 1.388(17) . ?
C24 O10 1.26(2) . ?
C24 N4 1.30(2) . ?
C24 Ca1 3.16(2) . ?
C25 N4 1.39(2) . ?
C26 N4 1.37(2) . ?
O5 Ca1 2.412(5) . ?
O6 Ca1 2.285(5) 5 ?
O6 Ca1 2.530(5) . ?
O7 Ca1 2.374(5) 3_674 ?
O8 Ca1 2.431(5) 3_674 ?
O9 Ca1 2.311(12) . ?
O10 Ca1 2.306(12) . ?
Ca1 O6 2.285(5) 5 ?
Ca1 O7 2.374(5) 3_675 ?
Ca1 O8 2.431(5) 3_675 ?
Ca1 C20 2.695(7) 3_675 ?
Ca1 Ca1 3.810(3) 5 ?

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
O1S C1S N1S 115(3) . . ?
C3S N1S C1S 117(3) . . ?
C3S N1S C2S 121(2) . . ?
C1S N1S C2S 122(2) . . ?
O1 C1 N1 120.4(7) . . ?
O1 C1 C2 121.8(8) . . ?
N1 C1 C2 117.8(6) . . ?
C3 C2 C14 120.6(6) . . ?
C3 C2 C1 120.5(6) . . ?
C14 C2 C1 118.9(6) . . ?
C2 C3 C4 119.8(6) . . ?
C5 C4 C3 120.9(7) . . ?
C4 C5 C13 119.9(6) . . ?
C4 C5 C6 120.5(7) . . ?
C13 C5 C6 119.6(7) . . ?
O2 C6 N2 121.0(7) . . ?
O2 C6 C5 122.2(8) . . ?
N2 C6 C5 116.8(8) . . ?
O3 C7 N2 123.5(9) . . ?
O3 C7 C8 119.9(10) . . ?
N2 C7 C8 116.6(7) . . ?
C9 C8 C13 119.9(7) . . ?
C9 C8 C7 120.5(7) . . ?
C13 C8 C7 119.6(7) . . ?
C8 C9 C10 120.3(7) . . ?
C11 C10 C9 120.4(7) . . ?
C10 C11 C14 120.6(7) . . ?
C10 C11 C12 119.2(7) . . ?
C14 C11 C12 120.3(7) . . ?
O4 C12 N1 122.4(8) . . ?
O4 C12 C11 121.1(8) . . ?
N1 C12 C11 116.6(7) . . ?
C8 C13 C14 119.8(6) . . ?
C8 C13 C5 121.1(6) . . ?
C14 C13 C5 119.1(6) . . ?
C11 C14 C13 119.0(6) . . ?
C11 C14 C2 121.5(6) . . ?
C13 C14 C2 119.6(6) . . ?
N1 C15 C16 114.6(7) . . ?
N1 C15 C17 110.0(6) . . ?
C16 C15 C17 115.5(8) . . ?
O5 C17 O6 123.8(6) . . ?
O5 C17 C15 120.2(6) . . ?
O6 C17 C15 115.7(6) . . ?
O5 C17 Ca1 59.2(4) . . ?
O6 C17 Ca1 64.6(4) . . ?
C15 C17 Ca1 172.9(8) . . ?
N2 C18 C20 109.7(6) . . ?
N2 C18 C19 114.7(7) . . ?
C20 C18 C19 116.0(9) . . ?
O7 C20 O8 124.0(7) . . ?
O7 C20 C18 119.4(7) . . ?
O8 C20 C18 116.4(6) . . ?
O7 C20 Ca1 61.7(4) . 3_674 ?
O8 C20 Ca1 64.3(4) . 3_674 ?
C18 C20 Ca1 159.8(9) . 3_674 ?
O9 C21 N3 117.4(15) . . ?
O9 C21 Ca1 36.0(8) . . ?
N3 C21 Ca1 151.5(11) . . ?
O10 C24 N4 124.2(17) . . ?
O10 C24 Ca1 38.5(9) . . ?
N4 C24 Ca1 160.9(14) . . ?
C1 N1 C12 124.4(6) . . ?
C1 N1 C15 118.7(7) . . ?
C12 N1 C15 116.0(7) . . ?
C7 N2 C6 125.9(7) . . ?
C7 N2 C18 115.9(8) . . ?
C6 N2 C18 116.9(9) . . ?
C21 N3 C23 115.6(17) . . ?
C21 N3 C22 122.3(18) . . ?
C23 N3 C22 120.5(19) . . ?
C24 N4 C26 117.0(18) . . ?
C24 N4 C25 115(2) . . ?
C26 N4 C25 125(2) . . ?
C17 O5 Ca1 94.6(4) . . ?
C17 O6 Ca1 165.6(5) . 5 ?
C17 O6 Ca1 88.6(4) . . ?
Ca1 O6 Ca1 104.5(2) 5 . ?
C20 O7 Ca1 90.8(4) . 3_674 ?
C20 O8 Ca1 87.6(4) . 3_674 ?
C21 O9 Ca1 125.2(10) . . ?
C24 O10 Ca1 121.5(11) . . ?
O6 Ca1 O10 97.6(3) 5 . ?
O6 Ca1 O9 88.5(3) 5 . ?
O10 Ca1 O9 170.7(3) . . ?
O6 Ca1 O7 147.43(19) 5 3_675 ?
O10 Ca1 O7 94.0(3) . 3_675 ?
O9 Ca1 O7 84.5(3) . 3_675 ?
O6 Ca1 O5 127.79(19) 5 . ?
O10 Ca1 O5 84.6(3) . . ?
O9 Ca1 O5 86.1(3) . . ?
O7 Ca1 O5 83.47(17) 3_675 . ?
O6 Ca1 O8 94.29(19) 5 3_675 ?
O10 Ca1 O8 91.3(3) . 3_675 ?
O9 Ca1 O8 95.4(3) . 3_675 ?
O7 Ca1 O8 54.99(17) 3_675 3_675 ?
O5 Ca1 O8 137.91(18) . 3_675 ?
O6 Ca1 O6 75.5(2) 5 . ?
O10 Ca1 O6 83.2(3) . . ?
O9 Ca1 O6 91.5(3) . . ?
O7 Ca1 O6 136.34(18) 3_675 . ?
O5 Ca1 O6 52.87(17) . . ?
O8 Ca1 O6 167.5(2) 3_675 . ?
O6 Ca1 C20 120.4(2) 5 3_675 ?
O10 Ca1 C20 97.1(3) . 3_675 ?
O9 Ca1 C20 85.8(4) . 3_675 ?
O7 Ca1 C20 27.5(2) 3_675 3_675 ?
O5 Ca1 C20 110.9(2) . 3_675 ?
O8 Ca1 C20 28.1(2) 3_675 3_675 ?
O6 Ca1 C20 163.8(2) . 3_675 ?
O6 Ca1 C17 102.0(2) 5 . ?
O10 Ca1 C17 82.8(3) . . ?
O9 Ca1 C17 89.0(3) . . ?
O7 Ca1 C17 109.63(19) 3_675 . ?
O5 Ca1 C17 26.16(19) . . ?
O8 Ca1 C17 163.3(2) 3_675 . ?
O6 Ca1 C17 26.72(19) . . ?
C20 Ca1 C17 137.1(2) 3_675 . ?
O6 Ca1 C24 114.3(4) 5 . ?
O10 Ca1 C24 20.0(4) . . ?
O9 Ca1 C24 151.0(4) . . ?
O7 Ca1 C24 84.7(4) 3_675 . ?
O5 Ca1 C24 66.0(4) . . ?
O8 Ca1 C24 100.2(4) 3_675 . ?
O6 Ca1 C24 78.1(4) . . ?
C20 Ca1 C24 96.6(4) 3_675 . ?
C17 Ca1 C24 69.6(4) . . ?
O6 Ca1 C21 94.4(4) 5 . ?
O10 Ca1 C21 152.4(4) . . ?
O9 Ca1 C21 18.8(4) . . ?
O7 Ca1 C21 89.1(3) 3_675 . ?
O5 Ca1 C21 68.5(4) . . ?
O8 Ca1 C21 112.6(4) 3_675 . ?
O6 Ca1 C21 75.8(3) . . ?
C20 Ca1 C21 98.2(4) 3_675 . ?
C17 Ca1 C21 70.3(4) . . ?
C24 Ca1 C21 134.4(5) . . ?
O6 Ca1 Ca1 39.99(13) 5 5 ?
O10 Ca1 Ca1 89.2(2) . 5 ?
O9 Ca1 Ca1 90.9(2) . 5 ?
O7 Ca1 Ca1 170.73(15) 3_675 5 ?
O5 Ca1 Ca1 88.19(13) . 5 ?
O8 Ca1 Ca1 133.72(14) 3_675 5 ?
O6 Ca1 Ca1 35.50(12) . 5 ?
C20 Ca1 Ca1 160.30(17) 3_675 5 ?
C17 Ca1 Ca1 62.13(15) . 5 ?
C24 Ca1 Ca1 95.6(3) . 5 ?
C21 Ca1 Ca1 84.1(3) . 5 ?

_refine_diff_density_max         0.819
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.126

_shelxl_version_number           2014-3

