# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 1519913'
_audit_update_record             
;
2016-11-29 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Ca3K2(gal)2(H2O)7.5
_chemical_melting_point          ?
_chemical_formula_moiety         Ca1.5K(C7O5H2)(H2O)3.75
_chemical_formula_sum            'C7 H9.50 Ca1.50 K O8.75'
_chemical_formula_weight         332.87

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pccn

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   17.1216(4)
_cell_length_b                   17.4440(4)
_cell_length_c                   7.8768(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2352.56(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    33356
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.56

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1364
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30904
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         30.56
_reflns_number_total             3617
_reflns_number_gt                2251
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       SAINT
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0875P)²+5.7841P] 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_number_reflns         3617
_refine_ls_number_parameters     218
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1844
_refine_ls_wR_factor_gt          0.1558
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1A Ca 0.07915(4) 0.30342(4) 0.67783(9) 0.01119(18) Uani 0.9406(13) 1 d PD . 1
Ca2A Ca 0.2500 0.2500 0.43210(12) 0.0084(2) Uani 0.9406(13) 2 d SPD . 1
K1A K 0.21561(6) 0.48232(6) 0.68100(12) 0.0246(2) Uani 0.9406(13) 1 d PD . 1
OW1A O 0.00593(17) 0.24441(16) 0.9237(3) 0.0189(6) Uani 0.9406(13) 1 d PD . 1
O1A O -0.0749(2) 0.37147(18) 0.9539(4) 0.0270(7) Uani 0.9406(13) 1 d PD . 1
O2A O -0.02452(19) 0.38815(17) 0.6940(4) 0.0245(7) Uani 0.9406(13) 1 d PD . 1
C1A C -0.0609(2) 0.4132(2) 0.8217(5) 0.0162(7) Uani 0.9406(13) 1 d PD . 1
C2A C 0.4097(2) 0.5065(2) 0.6787(5) 0.0141(7) Uani 0.9406(13) 1 d PD . 1
C3A C 0.1056(2) 0.4686(2) 1.0262(5) 0.0146(7) Uani 0.9406(13) 1 d PD . 1
H3A H 0.0949 0.4931 0.9239 0.018 Uiso 0.9406(13) 1 calc PR . 1
C4A C 0.1366(2) 0.3947(2) 1.0247(4) 0.0102(7) Uani 0.9406(13) 1 d PD . 1
O3A O 0.15436(16) 0.35783(15) 0.8805(3) 0.0132(5) Uani 0.9406(13) 1 d PD . 1
C5A C 0.1505(2) 0.1419(2) 0.6815(5) 0.0103(6) Uani 0.9406(13) 1 d PD . 1
O4A O 0.17846(15) 0.21350(14) 0.6831(3) 0.0100(5) Uani 0.9406(13) 1 d PD . 1
C6A C 0.1370(2) 0.3958(2) 0.3387(4) 0.0111(7) Uani 0.9406(13) 1 d PD . 1
O5A O 0.15652(19) 0.36105(16) 0.4822(4) 0.0132(6) Uani 0.9406(13) 1 d PD . 1
C7A C 0.1048(2) 0.4702(2) 0.3345(5) 0.0134(7) Uani 0.9406(13) 1 d PD . 1
H7A H 0.0930 0.4952 0.4355 0.016 Uiso 0.9406(13) 1 calc PR . 1
OW2A O 0.0651(2) 0.6091(2) 0.6945(5) 0.0357(8) Uani 0.9406(13) 1 d PD . 1
OW3A O 0.2345(3) 0.5931(3) 0.9402(6) 0.0555(12) Uani 0.9406(13) 1 d PD . 1
OW4A O 0.1633(8) 0.7078(8) 0.4003(17) 0.103(4) Uiso 0.50 1 d P A 1
OW5A O 0.2500 0.7500 0.689(3) 0.156(10) Uiso 0.50 2 d SP B 1
Ca1B Ca 0.0784(6) 0.3036(6) 0.9599(13) 0.01119(18) Uani 0.0594(13) 1 d PD . 2
Ca2B Ca 0.2500 0.2500 0.7074(17) 0.0084(2) Uani 0.0594(13) 2 d SPD . 2
K1B K 0.2164(7) 0.4807(7) 0.9514(17) 0.0246(2) Uani 0.0594(13) 1 d PD . 2
OW1B O 0.0061(17) 0.2535(18) 1.214(4) 0.0189(6) Uani 0.0594(13) 1 d PD . 2
O1B O -0.062(4) 0.385(3) 1.218(5) 0.0270(7) Uani 0.0594(13) 1 d PD . 2
O2B O -0.0254(17) 0.388(2) 0.947(4) 0.0245(7) Uani 0.0594(13) 1 d PD . 2
C1B C -0.064(3) 0.416(3) 1.069(5) 0.0162(7) Uani 0.0594(13) 1 d PD . 2
C2B C 0.4107(11) 0.503(2) 0.951(5) 0.0141(7) Uani 0.0594(13) 1 d PD . 2
C3B C 0.102(2) 0.4760(18) 1.292(3) 0.0146(7) Uani 0.0594(13) 1 d PD . 2
H3B H 0.0926 0.5030 1.1920 0.018 Uiso 0.0594(13) 1 calc PR . 2
C4B C 0.133(2) 0.4014(17) 1.299(2) 0.0102(7) Uani 0.0594(13) 1 d PD . 2
O3B O 0.1515(16) 0.3624(13) 1.158(2) 0.0132(5) Uani 0.0594(13) 1 d PD . 2
C5B C 0.153(3) 0.1445(12) 0.971(6) 0.0103(6) Uani 0.0594(13) 1 d PD . 2
O4B O 0.1792(14) 0.2162(12) 0.963(3) 0.0100(5) Uani 0.0594(13) 1 d PD . 2
C6B C 0.1365(18) 0.3922(13) 0.612(2) 0.0111(7) Uani 0.0594(13) 1 d PD . 2
O5B O 0.1550(11) 0.3594(8) 0.758(2) 0.0132(6) Uani 0.0594(13) 1 d PD . 2
C7B C 0.1059(19) 0.4664(14) 0.603(3) 0.0134(7) Uani 0.0594(13) 1 d PD . 2
H7B H 0.0962 0.4924 0.7042 0.016 Uiso 0.0594(13) 1 calc PR . 2
OW2B O 0.0689(18) 0.6125(14) 0.945(5) 0.0357(8) Uani 0.0594(13) 1 d PD . 2
OW3B O 0.237(2) 0.5951(17) 1.203(4) 0.0555(12) Uani 0.0594(13) 1 d PD . 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ca1A O3A 2.260(3) . ?
Ca1A O5A 2.267(3) . ?
Ca1A O4A 2.314(3) . ?
Ca1A O2A 2.313(3) . ?
Ca1A OW1A 2.505(3) 7_565 ?
Ca1A OW1A 2.526(3) . ?
Ca1A C5A 3.071(4) . ?
Ca1A Ca2A 3.6292(9) . ?
Ca1A Ca2A 3.6655(9) 7_566 ?
Ca1A K1A 3.8985(12) . ?
Ca1A Ca1A 4.3571(6) 7_565 ?
Ca1A Ca1A 4.3571(6) 7_566 ?
Ca2A O4A 2.399(3) 8_655 ?
Ca2A O4A 2.399(3) 7_565 ?
Ca2A O4A 2.411(3) 2 ?
Ca2A O4A 2.411(3) . ?
Ca2A O3A 2.527(3) 8_655 ?
Ca2A O3A 2.527(3) 7_565 ?
Ca2A O5A 2.544(3) 2 ?
Ca2A O5A 2.544(3) . ?
Ca2A C5A 3.212(4) 2 ?
Ca2A C5A 3.212(4) . ?
Ca2A C5A 3.217(4) 8_655 ?
Ca2A C5A 3.217(4) 7_565 ?
K1A O5A 2.820(3) . ?
K1A OW3A 2.830(5) . ?
K1A OW3A 2.840(5) 8_655 ?
K1A O3A 2.878(3) . ?
K1A C5A 3.154(4) 2 ?
K1A C6A 3.191(4) 8_656 ?
K1A C4A 3.202(4) 8_655 ?
K1A C3A 3.304(4) 8_655 ?
K1A C7A 3.311(4) 8_656 ?
K1A C3A 3.317(4) . ?
K1A C7A 3.331(4) . ?
K1A C2A 3.350(4) . ?
OW1A Ca1A 2.505(3) 7_566 ?
O1A C1A 1.293(5) . ?
O2A C1A 1.261(5) . ?
C1A C2A 1.489(5) 4_466 ?
C2A C3A 1.395(5) 8_655 ?
C2A C7A 1.404(5) 8_656 ?
C2A C1A 1.489(5) 4_566 ?
C3A C2A 1.395(5) 8_656 ?
C3A C4A 1.394(5) . ?
C3A K1A 3.304(4) 8_656 ?
C4A O3A 1.340(4) . ?
C4A C5A 1.411(5) 7_566 ?
C4A K1A 3.202(4) 8_656 ?
O3A Ca2A 2.527(3) 7_566 ?
C5A O4A 1.337(5) . ?
C5A C4A 1.411(5) 7_565 ?
C5A C6A 1.421(5) 7_566 ?
C5A K1A 3.154(4) 2 ?
C5A Ca2A 3.217(4) 7_566 ?
O4A Ca2A 2.399(3) 7_566 ?
C6A O5A 1.326(5) . ?
C6A C7A 1.410(5) . ?
C6A C5A 1.421(5) 7_565 ?
C6A K1A 3.191(4) 8_655 ?
C7A C2A 1.404(5) 8_655 ?
C7A K1A 3.311(4) 8_655 ?
OW3A K1A 2.840(5) 8_656 ?
Ca1B O3B 2.248(16) . ?
Ca1B O5B 2.281(15) . ?
Ca1B O4B 2.303(16) . ?
Ca1B O2B 2.306(15) . ?
Ca1B OW1B 2.51(3) 7_565 ?
Ca1B OW1B 2.511(16) . ?
Ca1B OW2B 3.01(3) 5_567 ?
Ca1B C5B 3.058(17) . ?
Ca1B Ca2B 3.648(13) 7_566 ?
Ca1B Ca2B 3.669(11) . ?
Ca1B K1B 3.889(14) . ?
Ca1B Ca1B 4.360(9) 7_565 ?
Ca2B O4B 2.35(3) 8_655 ?
Ca2B O4B 2.35(3) 7_565 ?
Ca2B O4B 2.422(17) 2 ?
Ca2B O4B 2.422(17) . ?
Ca2B O5B 2.539(15) 2 ?
Ca2B O5B 2.539(15) . ?
Ca2B O3B 2.62(3) 8_655 ?
Ca2B O3B 2.62(3) 7_565 ?
Ca2B C5B 3.10(6) 8_655 ?
Ca2B C5B 3.10(6) 7_565 ?
Ca2B C5B 3.234(19) 2 ?
Ca2B C5B 3.234(19) . ?
K1B O5B 2.812(15) . ?
K1B OW3B 2.834(16) . ?
K1B O3B 2.853(16) . ?
K1B OW3B 2.91(4) 8_655 ?
K1B C5B 3.13(3) 2 ?
K1B C4B 3.17(4) 8_655 ?
K1B C1B 3.18(4) 5_567 ?
K1B C6B 3.21(3) 8_656 ?
K1B C7B 3.28(4) 8_656 ?
K1B C3B 3.316(17) . ?
K1B C3B 3.35(4) 8_655 ?
K1B C7B 3.341(16) . ?
OW1B Ca1B 2.51(3) 7_566 ?
O1B OW2B 1.29(6) 5_567 ?
O1B C1B 1.29(2) . ?
O2B OW2B 1.13(5) 5_567 ?
O2B C1B 1.265(19) . ?
C1B OW2B 0.52(6) 5_567 ?
C1B K1B 3.18(4) 5_567 ?
C2B C3B 1.36(4) 8_655 ?
C2B C7B 1.39(4) 8_656 ?
C3B C2B 1.36(4) 8_656 ?
C3B C4B 1.401(19) . ?
C3B K1B 3.35(4) 8_656 ?
C4B O3B 1.340(17) . ?
C4B C5B 1.62(7) 7_566 ?
C4B K1B 3.17(4) 8_656 ?
O3B Ca2B 2.62(3) 7_566 ?
C5B C6B 1.31(4) 7_566 ?
C5B O4B 1.330(19) . ?
C5B C4B 1.62(7) 7_565 ?
C5B Ca2B 3.10(6) 7_566 ?
C5B K1B 3.13(3) 2 ?
O4B Ca2B 2.35(3) 7_566 ?
C6B C5B 1.31(4) 7_565 ?
C6B O5B 1.321(16) . ?
C6B C7B 1.399(18) . ?
C6B K1B 3.21(3) 8_655 ?
C7B C2B 1.39(4) 8_655 ?
C7B K1B 3.28(4) 8_655 ?
OW2B C1B 0.52(6) 5_567 ?
OW2B O2B 1.13(5) 5_567 ?
OW2B O1B 1.29(6) 5_567 ?
OW2B Ca1B 3.01(3) 5_567 ?
OW3B K1B 2.91(4) 8_656 ?

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
O3A Ca1A O5A 87.77(11) . . ?
O3A Ca1A O4A 81.57(9) . . ?
O5A Ca1A O4A 83.31(10) . . ?
O3A Ca1A O2A 97.46(11) . . ?
O5A Ca1A O2A 101.68(12) . . ?
O4A Ca1A O2A 174.91(10) . . ?
O3A Ca1A OW1A 171.70(10) . 7_565 ?
O5A Ca1A OW1A 84.08(11) . 7_565 ?
O4A Ca1A OW1A 98.99(9) . 7_565 ?
O2A Ca1A OW1A 82.69(10) . 7_565 ?
O3A Ca1A OW1A 84.97(10) . . ?
O5A Ca1A OW1A 172.62(12) . . ?
O4A Ca1A OW1A 94.29(9) . . ?
O2A Ca1A OW1A 80.64(10) . . ?
OW1A Ca1A OW1A 103.21(9) 7_565 . ?
O3A Ca1A C5A 98.73(10) . . ?
O5A Ca1A C5A 100.41(10) . . ?
O4A Ca1A C5A 23.85(10) . . ?
O2A Ca1A C5A 153.00(12) . . ?
OW1A Ca1A C5A 84.33(10) 7_565 . ?
OW1A Ca1A C5A 79.42(10) . . ?
O3A Ca1A Ca2A 91.46(7) . . ?
O5A Ca1A Ca2A 43.98(8) . . ?
O4A Ca1A Ca2A 40.82(6) . . ?
O2A Ca1A Ca2A 144.28(8) . . ?
OW1A Ca1A Ca2A 83.78(7) 7_565 . ?
OW1A Ca1A Ca2A 134.77(7) . . ?
C5A Ca1A Ca2A 56.55(8) . . ?
O3A Ca1A Ca2A 42.79(7) . 7_566 ?
O5A Ca1A Ca2A 91.03(9) . 7_566 ?
O4A Ca1A Ca2A 39.77(6) . 7_566 ?
O2A Ca1A Ca2A 138.13(8) . 7_566 ?
OW1A Ca1A Ca2A 138.71(7) 7_565 7_566 ?
OW1A Ca1A Ca2A 82.74(7) . 7_566 ?
C5A Ca1A Ca2A 56.22(7) . 7_566 ?
Ca2A Ca1A Ca2A 65.351(12) . 7_566 ?
O3A Ca1A K1A 46.99(7) . . ?
O5A Ca1A K1A 45.52(8) . . ?
O4A Ca1A K1A 95.87(7) . . ?
O2A Ca1A K1A 87.02(9) . . ?
OW1A Ca1A K1A 124.86(7) 7_565 . ?
OW1A Ca1A K1A 128.22(7) . . ?
C5A Ca1A K1A 119.72(8) . . ?
Ca2A Ca1A K1A 74.09(2) . . ?
Ca2A Ca1A K1A 73.84(2) 7_566 . ?
O3A Ca1A Ca1A 144.90(7) . 7_565 ?
O5A Ca1A Ca1A 64.86(8) . 7_565 ?
O4A Ca1A Ca1A 74.11(7) . 7_565 ?
O2A Ca1A Ca1A 108.85(8) . 7_565 ?
OW1A Ca1A Ca1A 30.14(7) 7_565 7_565 ?
OW1A Ca1A Ca1A 121.24(7) . 7_565 ?
C5A Ca1A Ca1A 67.43(7) . 7_565 ?
Ca2A Ca1A Ca1A 53.708(16) . 7_565 ?
Ca2A Ca1A Ca1A 112.65(2) 7_566 7_565 ?
K1A Ca1A Ca1A 110.38(2) . 7_565 ?
O3A Ca1A Ca1A 62.69(7) . 7_566 ?
O5A Ca1A Ca1A 143.52(9) . 7_566 ?
O4A Ca1A Ca1A 72.17(6) . 7_566 ?
O2A Ca1A Ca1A 102.92(7) . 7_566 ?
OW1A Ca1A Ca1A 125.44(7) 7_565 7_566 ?
OW1A Ca1A Ca1A 29.86(7) . 7_566 ?
C5A Ca1A Ca1A 66.36(7) . 7_566 ?
Ca2A Ca1A Ca1A 111.86(2) . 7_566 ?
Ca2A Ca1A Ca1A 52.942(16) 7_566 7_566 ?
K1A Ca1A Ca1A 109.67(2) . 7_566 ?
Ca1A Ca1A Ca1A 129.35(3) 7_565 7_566 ?
O4A Ca2A O4A 70.28(12) 8_655 7_565 ?
O4A Ca2A O4A 118.76(11) 8_655 2 ?
O4A Ca2A O4A 149.29(11) 7_565 2 ?
O4A Ca2A O4A 149.29(11) 8_655 . ?
O4A Ca2A O4A 118.76(11) 7_565 . ?
O4A Ca2A O4A 69.85(12) 2 . ?
O4A Ca2A O3A 74.64(8) 8_655 8_655 ?
O4A Ca2A O3A 90.11(9) 7_565 8_655 ?
O4A Ca2A O3A 66.80(8) 2 8_655 ?
O4A Ca2A O3A 131.12(9) . 8_655 ?
O4A Ca2A O3A 90.11(9) 8_655 7_565 ?
O4A Ca2A O3A 74.64(8) 7_565 7_565 ?
O4A Ca2A O3A 131.12(9) 2 7_565 ?
O4A Ca2A O3A 66.80(8) . 7_565 ?
O3A Ca2A O3A 161.50(12) 8_655 7_565 ?
O4A Ca2A O5A 66.62(10) 8_655 2 ?
O4A Ca2A O5A 130.57(10) 7_565 2 ?
O4A Ca2A O5A 75.78(9) 2 2 ?
O4A Ca2A O5A 89.51(10) . 2 ?
O3A Ca2A O5A 100.61(9) 8_655 2 ?
O3A Ca2A O5A 82.29(9) 7_565 2 ?
O4A Ca2A O5A 130.57(10) 8_655 . ?
O4A Ca2A O5A 66.62(10) 7_565 . ?
O4A Ca2A O5A 89.51(10) 2 . ?
O4A Ca2A O5A 75.78(9) . . ?
O3A Ca2A O5A 82.29(9) 8_655 . ?
O3A Ca2A O5A 100.61(9) 7_565 . ?
O5A Ca2A O5A 162.16(15) 2 . ?
O4A Ca2A C5A 112.67(9) 8_655 2 ?
O4A Ca2A C5A 127.97(9) 7_565 2 ?
O4A Ca2A C5A 22.18(9) 2 2 ?
O4A Ca2A C5A 85.57(9) . 2 ?
O3A Ca2A C5A 46.98(9) 8_655 2 ?
O3A Ca2A C5A 151.52(10) 7_565 2 ?
O5A Ca2A C5A 91.06(9) 2 2 ?
O5A Ca2A C5A 77.98(10) . 2 ?
O4A Ca2A C5A 127.97(9) 8_655 . ?
O4A Ca2A C5A 112.67(9) 7_565 . ?
O4A Ca2A C5A 85.57(9) 2 . ?
O4A Ca2A C5A 22.18(9) . . ?
O3A Ca2A C5A 151.52(10) 8_655 . ?
O3A Ca2A C5A 46.98(9) 7_565 . ?
O5A Ca2A C5A 77.98(10) 2 . ?
O5A Ca2A C5A 91.06(9) . . ?
C5A Ca2A C5A 104.56(14) 2 . ?
O4A Ca2A C5A 21.94(9) 8_655 8_655 ?
O4A Ca2A C5A 85.66(10) 7_565 8_655 ?
O4A Ca2A C5A 112.88(9) 2 8_655 ?
O4A Ca2A C5A 128.11(9) . 8_655 ?
O3A Ca2A C5A 89.69(9) 8_655 8_655 ?
O3A Ca2A C5A 78.94(9) 7_565 8_655 ?
O5A Ca2A C5A 46.82(10) 2 8_655 ?
O5A Ca2A C5A 150.99(11) . 8_655 ?
C5A Ca2A C5A 116.02(12) 2 8_655 ?
C5A Ca2A C5A 108.18(12) . 8_655 ?
O4A Ca2A C5A 85.65(10) 8_655 7_565 ?
O4A Ca2A C5A 21.93(9) 7_565 7_565 ?
O4A Ca2A C5A 128.11(9) 2 7_565 ?
O4A Ca2A C5A 112.88(9) . 7_565 ?
O3A Ca2A C5A 78.94(9) 8_655 7_565 ?
O3A Ca2A C5A 89.69(9) 7_565 7_565 ?
O5A Ca2A C5A 150.99(11) 2 7_565 ?
O5A Ca2A C5A 46.82(10) . 7_565 ?
C5A Ca2A C5A 108.18(12) 2 7_565 ?
C5A Ca2A C5A 116.02(12) . 7_565 ?
C5A Ca2A C5A 104.31(14) 8_655 7_565 ?
O5A K1A OW3A 162.56(12) . . ?
O5A K1A OW3A 104.33(11) . 8_655 ?
OW3A K1A OW3A 89.01(14) . 8_655 ?
O5A K1A O3A 66.83(8) . . ?
OW3A K1A O3A 99.38(11) . . ?
OW3A K1A O3A 171.05(11) 8_655 . ?
O5A K1A C5A 75.28(10) . 2 ?
OW3A K1A C5A 112.67(12) . 2 ?
OW3A K1A C5A 104.47(12) 8_655 2 ?
O3A K1A C5A 75.26(9) . 2 ?
O5A K1A C6A 98.34(10) . 8_656 ?
OW3A K1A C6A 87.25(12) . 8_656 ?
OW3A K1A C6A 110.10(12) 8_655 8_656 ?
O3A K1A C6A 73.68(9) . 8_656 ?
C5A K1A C6A 25.87(9) 2 8_656 ?
O5A K1A C4A 73.25(9) . 8_655 ?
OW3A K1A C4A 120.88(12) . 8_655 ?
OW3A K1A C4A 80.22(12) 8_655 8_655 ?
O3A K1A C4A 97.92(9) . 8_655 ?
C5A K1A C4A 25.65(9) 2 8_655 ?
C6A K1A C4A 45.52(9) 8_656 8_655 ?
O5A K1A C3A 94.20(9) . 8_655 ?
OW3A K1A C3A 102.12(12) . 8_655 ?
OW3A K1A C3A 61.57(12) 8_655 8_655 ?
O3A K1A C3A 118.98(9) . 8_655 ?
C5A K1A C3A 43.74(10) 2 8_655 ?
C6A K1A C3A 51.45(9) 8_656 8_655 ?
C4A K1A C3A 24.69(9) 8_655 8_655 ?
O5A K1A C7A 119.21(10) . 8_656 ?
OW3A K1A C7A 70.99(12) . 8_656 ?
OW3A K1A C7A 90.46(12) 8_655 8_656 ?
O3A K1A C7A 95.20(9) . 8_656 ?
C5A K1A C7A 44.01(10) 2 8_656 ?
C6A K1A C7A 24.95(9) 8_656 8_656 ?
C4A K1A C7A 51.39(9) 8_655 8_656 ?
C3A K1A C7A 43.07(9) 8_655 8_656 ?
O5A K1A C3A 101.39(9) . . ?
OW3A K1A C3A 61.48(12) . . ?
OW3A K1A C3A 140.15(12) 8_655 . ?
O3A K1A C3A 44.85(8) . . ?
C5A K1A C3A 111.22(10) 2 . ?
C6A K1A C3A 95.50(9) 8_656 . ?
C4A K1A C3A 136.86(10) 8_655 . ?
C3A K1A C3A 145.45(11) 8_655 . ?
C7A K1A C3A 102.91(10) 8_656 . ?
O5A K1A C7A 44.99(10) . . ?
OW3A K1A C7A 134.40(12) . . ?
OW3A K1A C7A 70.58(12) 8_655 . ?
O3A K1A C7A 101.06(9) . . ?
C5A K1A C7A 111.79(10) 2 . ?
C6A K1A C7A 137.66(10) 8_656 . ?
C4A K1A C7A 96.01(9) 8_655 . ?
C3A K1A C7A 102.77(10) 8_655 . ?
C7A K1A C7A 145.51(11) 8_656 . ?
C3A K1A C7A 110.10(10) . . ?
O5A K1A C2A 116.57(9) . . ?
OW3A K1A C2A 78.74(12) . . ?
OW3A K1A C2A 67.17(12) 8_655 . ?
O3A K1A C2A 117.35(9) . . ?
C5A K1A C2A 50.64(10) 2 . ?
C6A K1A C2A 43.73(10) 8_656 . ?
C4A K1A C2A 43.46(9) 8_655 . ?
C3A K1A C2A 24.20(9) 8_655 . ?
C7A K1A C2A 24.32(9) 8_656 . ?
C3A K1A C2A 125.24(10) . . ?
C7A K1A C2A 124.66(10) . . ?
Ca1A OW1A Ca1A 120.00(12) 7_566 . ?
C1A O2A Ca1A 130.1(3) . . ?
O2A C1A O1A 122.6(4) . . ?
O2A C1A C2A 119.4(4) . 4_466 ?
O1A C1A C2A 117.9(3) . 4_466 ?
C3A C2A C7A 120.4(3) 8_655 8_656 ?
C3A C2A C1A 120.5(3) 8_655 4_566 ?
C7A C2A C1A 119.1(3) 8_656 4_566 ?
C3A C2A K1A 76.0(2) 8_655 . ?
C7A C2A K1A 76.3(2) 8_656 . ?
C1A C2A K1A 117.0(2) 4_566 . ?
C2A C3A C4A 121.1(3) 8_656 . ?
C2A C3A K1A 79.8(2) 8_656 8_656 ?
C4A C3A K1A 73.5(2) . 8_656 ?
C2A C3A K1A 141.1(3) 8_656 . ?
C4A C3A K1A 81.0(2) . . ?
K1A C3A K1A 76.76(8) 8_656 . ?
O3A C4A C3A 122.5(3) . . ?
O3A C4A C5A 119.1(3) . 7_566 ?
C3A C4A C5A 118.4(3) . 7_566 ?
O3A C4A K1A 112.1(2) . 8_656 ?
C3A C4A K1A 81.8(2) . 8_656 ?
C5A C4A K1A 75.3(2) 7_566 8_656 ?
O3A C4A K1A 56.59(17) . . ?
C3A C4A K1A 75.1(2) . . ?
C5A C4A K1A 146.7(2) 7_566 . ?
K1A C4A K1A 77.10(8) 8_656 . ?
C4A O3A Ca1A 132.2(2) . . ?
C4A O3A Ca2A 111.6(2) . 7_566 ?
Ca1A O3A Ca2A 99.79(10) . 7_566 ?
C4A O3A K1A 100.5(2) . . ?
Ca1A O3A K1A 97.97(9) . . ?
Ca2A O3A K1A 114.41(10) 7_566 . ?
O4A C5A C4A 119.4(3) . 7_565 ?
O4A C5A C6A 118.9(3) . 7_566 ?
C4A C5A C6A 121.7(3) 7_565 7_566 ?
O4A C5A Ca1A 44.42(16) . . ?
C4A C5A Ca1A 109.9(2) 7_565 . ?
C6A C5A Ca1A 111.6(2) 7_566 . ?
O4A C5A K1A 112.5(2) . 2 ?
C4A C5A K1A 79.1(2) 7_565 2 ?
C6A C5A K1A 78.5(2) 7_566 2 ?
Ca1A C5A K1A 156.85(15) . 2 ?
O4A C5A Ca2A 42.93(17) . . ?
C4A C5A Ca2A 79.6(2) 7_565 . ?
C6A C5A Ca2A 153.0(3) 7_566 . ?
Ca1A C5A Ca2A 70.54(8) . . ?
K1A C5A Ca2A 90.99(10) 2 . ?
O4A C5A Ca2A 42.09(16) . 7_566 ?
C4A C5A Ca2A 153.1(3) 7_565 7_566 ?
C6A C5A Ca2A 79.8(2) 7_566 7_566 ?
Ca1A C5A Ca2A 71.28(8) . 7_566 ?
K1A C5A Ca2A 91.09(10) 2 7_566 ?
Ca2A C5A Ca2A 75.56(9) . 7_566 ?
C5A O4A Ca1A 111.7(2) . . ?
C5A O4A Ca2A 116.0(2) . 7_566 ?
Ca1A O4A Ca2A 102.12(9) . 7_566 ?
C5A O4A Ca2A 114.9(2) . . ?
Ca1A O4A Ca2A 100.34(9) . . ?
Ca2A O4A Ca2A 109.93(10) 7_566 . ?
O5A C6A C7A 122.6(3) . . ?
O5A C6A C5A 119.3(3) . 7_565 ?
C7A C6A C5A 118.0(3) . 7_565 ?
O5A C6A K1A 110.4(2) . 8_655 ?
C7A C6A K1A 82.3(2) . 8_655 ?
C5A C6A K1A 75.6(2) 7_565 8_655 ?
O5A C6A K1A 54.70(18) . . ?
C7A C6A K1A 76.3(2) . . ?
C5A C6A K1A 147.1(3) 7_565 . ?
K1A C6A K1A 77.54(8) 8_655 . ?
C6A O5A Ca1A 129.5(3) . . ?
C6A O5A Ca2A 112.0(2) . . ?
Ca1A O5A Ca2A 97.78(11) . . ?
C6A O5A K1A 102.7(2) . . ?
Ca1A O5A K1A 99.48(11) . . ?
Ca2A O5A K1A 115.57(13) . . ?
C2A C7A C6A 120.3(3) 8_655 . ?
C2A C7A K1A 79.4(2) 8_655 8_655 ?
C6A C7A K1A 72.7(2) . 8_655 ?
C2A C7A K1A 142.0(3) 8_655 . ?
C6A C7A K1A 79.4(2) . . ?
K1A C7A K1A 76.47(8) 8_655 . ?
K1A OW3A K1A 92.95(14) . 8_656 ?
O3B Ca1B O5B 88.3(7) . . ?
O3B Ca1B O4B 83.0(9) . . ?
O5B Ca1B O4B 81.9(6) . . ?
O3B Ca1B O2B 99.7(11) . . ?
O5B Ca1B O2B 98.2(9) . . ?
O4B Ca1B O2B 177.3(13) . . ?
O3B Ca1B OW1B 173.3(8) . 7_565 ?
O5B Ca1B OW1B 85.1(8) . 7_565 ?
O4B Ca1B OW1B 96.6(11) . 7_565 ?
O2B Ca1B OW1B 80.7(13) . 7_565 ?
O3B Ca1B OW1B 83.1(9) . . ?
O5B Ca1B OW1B 171.4(10) . . ?
O4B Ca1B OW1B 97.5(8) . . ?
O2B Ca1B OW1B 82.8(9) . . ?
OW1B Ca1B OW1B 103.5(9) 7_565 . ?
O3B Ca1B OW2B 94.1(11) . 5_567 ?
O5B Ca1B OW2B 116.6(9) . 5_567 ?
O4B Ca1B OW2B 161.3(9) . 5_567 ?
O2B Ca1B OW2B 19.2(10) . 5_567 ?
OW1B Ca1B OW2B 88.3(9) 7_565 5_567 ?
OW1B Ca1B OW2B 63.8(10) . 5_567 ?
O3B Ca1B C5B 99.3(11) . . ?
O5B Ca1B C5B 99.6(6) . . ?
O4B Ca1B C5B 23.8(6) . . ?
O2B Ca1B C5B 154.3(13) . . ?
OW1B Ca1B C5B 82.5(14) 7_565 . ?
OW1B Ca1B C5B 82.4(8) . . ?
OW2B Ca1B C5B 141.7(9) 5_567 . ?
O3B Ca1B Ca2B 45.4(7) . 7_566 ?
O5B Ca1B Ca2B 91.1(5) . 7_566 ?
O4B Ca1B Ca2B 38.9(7) . 7_566 ?
O2B Ca1B Ca2B 143.8(10) . 7_566 ?
OW1B Ca1B Ca2B 135.2(8) 7_565 7_566 ?
OW1B Ca1B Ca2B 83.2(8) . 7_566 ?
OW2B Ca1B Ca2B 131.8(8) 5_567 7_566 ?
C5B Ca1B Ca2B 54.2(12) . 7_566 ?
O3B Ca1B Ca2B 92.7(8) . . ?
O5B Ca1B Ca2B 43.1(4) . . ?
O4B Ca1B Ca2B 40.2(5) . . ?
O2B Ca1B Ca2B 139.1(8) . . ?
OW1B Ca1B Ca2B 82.9(5) 7_565 . ?
OW1B Ca1B Ca2B 137.6(7) . . ?
OW2B Ca1B Ca2B 158.4(8) 5_567 . ?
C5B Ca1B Ca2B 56.6(4) . . ?
Ca2B Ca1B Ca2B 65.14(17) 7_566 . ?
O3B Ca1B K1B 46.5(4) . . ?
O5B Ca1B K1B 45.6(4) . . ?
O4B Ca1B K1B 94.1(7) . . ?
O2B Ca1B K1B 87.9(11) . . ?
OW1B Ca1B K1B 127.1(8) 7_565 . ?
OW1B Ca1B K1B 126.1(9) . . ?
OW2B Ca1B K1B 97.3(8) 5_567 . ?
C5B Ca1B K1B 117.8(9) . . ?
Ca2B Ca1B K1B 74.0(3) 7_566 . ?
Ca2B Ca1B K1B 72.9(3) . . ?
O3B Ca1B Ca1B 145.4(7) . 7_565 ?
O5B Ca1B Ca1B 63.4(4) . 7_565 ?
O4B Ca1B Ca1B 74.0(8) . 7_565 ?
O2B Ca1B Ca1B 103.5(9) . 7_565 ?
OW1B Ca1B Ca1B 29.7(5) 7_565 7_565 ?
OW1B Ca1B Ca1B 124.8(9) . 7_565 ?
OW2B Ca1B Ca1B 115.6(7) 5_567 7_565 ?
C5B Ca1B Ca1B 68.7(11) . 7_565 ?
Ca2B Ca1B Ca1B 111.9(3) 7_566 7_565 ?
Ca2B Ca1B Ca1B 53.2(2) . 7_565 ?
K1B Ca1B Ca1B 109.0(3) . 7_565 ?
O4B Ca2B O4B 69.9(9) 8_655 7_565 ?
O4B Ca2B O4B 118.9(9) 8_655 2 ?
O4B Ca2B O4B 151.4(9) 7_565 2 ?
O4B Ca2B O4B 151.4(9) 8_655 . ?
O4B Ca2B O4B 118.9(9) 7_565 . ?
O4B Ca2B O4B 67.6(15) 2 . ?
O4B Ca2B O5B 67.0(6) 8_655 2 ?
O4B Ca2B O5B 130.3(7) 7_565 2 ?
O4B Ca2B O5B 74.5(6) 2 2 ?
O4B Ca2B O5B 90.5(6) . 2 ?
O4B Ca2B O5B 130.3(7) 8_655 . ?
O4B Ca2B O5B 67.0(6) 7_565 . ?
O4B Ca2B O5B 90.5(6) 2 . ?
O4B Ca2B O5B 74.5(6) . . ?
O5B Ca2B O5B 162.1(9) 2 . ?
O4B Ca2B O3B 74.6(6) 8_655 8_655 ?
O4B Ca2B O3B 91.3(7) 7_565 8_655 ?
O4B Ca2B O3B 67.6(8) 2 8_655 ?
O4B Ca2B O3B 129.0(10) . 8_655 ?
O5B Ca2B O3B 100.0(6) 2 8_655 ?
O5B Ca2B O3B 82.7(6) . 8_655 ?
O4B Ca2B O3B 91.3(7) 8_655 7_565 ?
O4B Ca2B O3B 74.6(6) 7_565 7_565 ?
O4B Ca2B O3B 129.0(10) 2 7_565 ?
O4B Ca2B O3B 67.6(8) . 7_565 ?
O5B Ca2B O3B 82.7(6) 2 7_565 ?
O5B Ca2B O3B 100.0(6) . 7_565 ?
O3B Ca2B O3B 162.9(10) 8_655 7_565 ?
O4B Ca2B C5B 23.5(8) 8_655 8_655 ?
O4B Ca2B C5B 86.2(6) 7_565 8_655 ?
O4B Ca2B C5B 112.1(7) 2 8_655 ?
O4B Ca2B C5B 128.5(6) . 8_655 ?
O5B Ca2B C5B 45.9(6) 2 8_655 ?
O5B Ca2B C5B 152.0(7) . 8_655 ?
O3B Ca2B C5B 90.6(7) 8_655 8_655 ?
O3B Ca2B C5B 79.1(7) 7_565 8_655 ?
O4B Ca2B C5B 86.2(6) 8_655 7_565 ?
O4B Ca2B C5B 23.5(8) 7_565 7_565 ?
O4B Ca2B C5B 128.5(6) 2 7_565 ?
O4B Ca2B C5B 112.1(7) . 7_565 ?
O5B Ca2B C5B 152.0(7) 2 7_565 ?
O5B Ca2B C5B 45.9(6) . 7_565 ?
O3B Ca2B C5B 79.1(7) 8_655 7_565 ?
O3B Ca2B C5B 90.6(7) 7_565 7_565 ?
C5B Ca2B C5B 106.2(9) 8_655 7_565 ?
O4B Ca2B C5B 113.9(11) 8_655 2 ?
O4B Ca2B C5B 130.4(9) 7_565 2 ?
O4B Ca2B C5B 21.7(6) 2 2 ?
O4B Ca2B C5B 82.0(17) . 2 ?
O5B Ca2B C5B 90.0(5) 2 2 ?
O5B Ca2B C5B 78.5(7) . 2 ?
O3B Ca2B C5B 48.6(10) 8_655 2 ?
O3B Ca2B C5B 148.5(13) 7_565 2 ?
C5B Ca2B C5B 116.7(12) 8_655 2 ?
C5B Ca2B C5B 108.8(6) 7_565 2 ?
O4B Ca2B C5B 130.4(9) 8_655 . ?
O4B Ca2B C5B 113.9(11) 7_565 . ?
O4B Ca2B C5B 82.0(17) 2 . ?
O4B Ca2B C5B 21.7(6) . . ?
O5B Ca2B C5B 78.5(7) 2 . ?
O5B Ca2B C5B 90.0(5) . . ?
O3B Ca2B C5B 148.5(13) 8_655 . ?
O3B Ca2B C5B 48.6(10) 7_565 . ?
C5B Ca2B C5B 108.8(6) 8_655 . ?
C5B Ca2B C5B 116.7(12) 7_565 . ?
C5B Ca2B C5B 100(2) 2 . ?
O5B K1B OW3B 162.9(7) . . ?
O5B K1B O3B 67.7(5) . . ?
OW3B K1B O3B 99.2(7) . . ?
O5B K1B OW3B 104.7(6) . 8_655 ?
OW3B K1B OW3B 87.3(7) . 8_655 ?
O3B K1B OW3B 170.9(9) . 8_655 ?
O5B K1B C5B 76.7(6) . 2 ?
OW3B K1B C5B 111.5(9) . 2 ?
O3B K1B C5B 75.2(11) . 2 ?
OW3B K1B C5B 108.5(14) 8_655 2 ?
O5B K1B C4B 76.8(7) . 8_655 ?
OW3B K1B C4B 118.1(9) . 8_655 ?
O3B K1B C4B 102.7(10) . 8_655 ?
OW3B K1B C4B 79.7(8) 8_655 8_655 ?
C5B K1B C4B 29.8(13) 2 8_655 ?
O5B K1B C1B 95.3(12) . 5_567 ?
OW3B K1B C1B 74.9(13) . 5_567 ?
O3B K1B C1B 96.8(12) . 5_567 ?
OW3B K1B C1B 78.5(11) 8_655 5_567 ?
C5B K1B C1B 170.3(14) 2 5_567 ?
C4B K1B C1B 154.0(8) 8_655 5_567 ?
O5B K1B C6B 98.4(6) . 8_656 ?
OW3B K1B C6B 88.0(9) . 8_656 ?
O3B K1B C6B 74.6(7) . 8_656 ?
OW3B K1B C6B 112.4(9) 8_655 8_656 ?
C5B K1B C6B 23.8(7) 2 8_656 ?
C4B K1B C6B 45.6(4) 8_655 8_656 ?
C1B K1B C6B 159.5(8) 5_567 8_656 ?
O5B K1B C7B 119.2(7) . 8_656 ?
OW3B K1B C7B 71.5(9) . 8_656 ?
O3B K1B C7B 95.7(7) . 8_656 ?
OW3B K1B C7B 92.5(9) 8_655 8_656 ?
C5B K1B C7B 42.8(6) 2 8_656 ?
C4B K1B C7B 49.3(7) 8_655 8_656 ?
C1B K1B C7B 145.5(12) 5_567 8_656 ?
C6B K1B C7B 24.9(4) 8_656 8_656 ?
O5B K1B C3B 101.5(6) . . ?
OW3B K1B C3B 61.7(6) . . ?
O3B K1B C3B 44.9(5) . . ?
OW3B K1B C3B 136.2(8) 8_655 . ?
C5B K1B C3B 111.3(12) 2 . ?
C4B K1B C3B 140.9(10) 8_655 . ?
C1B K1B C3B 64.6(10) 5_567 . ?
C6B K1B C3B 97.6(8) 8_656 . ?
C7B K1B C3B 104.5(8) 8_656 . ?
O5B K1B C3B 97.1(6) . 8_655 ?
OW3B K1B C3B 99.4(9) . 8_655 ?
O3B K1B C3B 123.9(10) . 8_655 ?
OW3B K1B C3B 60.7(8) 8_655 8_655 ?
C5B K1B C3B 48.7(13) 2 8_655 ?
C4B K1B C3B 24.6(4) 8_655 8_655 ?
C1B K1B C3B 139.1(11) 5_567 8_655 ?
C6B K1B C3B 53.9(6) 8_656 8_655 ?
C7B K1B C3B 43.6(5) 8_656 8_655 ?
C3B K1B C3B 148.1(9) . 8_655 ?
O5B K1B C7B 44.5(4) . . ?
OW3B K1B C7B 134.2(8) . . ?
O3B K1B C7B 101.2(6) . . ?
OW3B K1B C7B 69.7(8) 8_655 . ?
C5B K1B C7B 113.2(8) 2 . ?
C4B K1B C7B 96.8(7) 8_655 . ?
C1B K1B C7B 62.3(10) 5_567 . ?
C6B K1B C7B 137.0(7) 8_656 . ?
C7B K1B C7B 145.0(8) 8_656 . ?
C3B K1B C7B 109.1(7) . . ?
C3B K1B C7B 102.4(7) 8_655 . ?
Ca1B OW1B Ca1B 120.7(12) 7_566 . ?
OW2B O1B C1B 23(3) 5_567 . ?
OW2B O2B C1B 24(3) 5_567 . ?
OW2B O2B Ca1B 118(2) 5_567 . ?
C1B O2B Ca1B 128(2) . . ?
OW2B C1B O2B 63(5) 5_567 . ?
OW2B C1B O1B 78(7) 5_567 . ?
O2B C1B O1B 121(3) . . ?
OW2B C1B K1B 113(7) 5_567 5_567 ?
O2B C1B K1B 128(2) . 5_567 ?
O1B C1B K1B 108(3) . 5_567 ?
C3B C2B C7B 127(3) 8_655 8_656 ?
C3B C2B K1B 78.2(19) 8_655 . ?
C7B C2B K1B 75.0(17) 8_656 . ?
C2B C3B C4B 110(3) 8_656 . ?
C2B C3B K1B 146(2) 8_656 . ?
C4B C3B K1B 80.7(9) . . ?
C2B C3B K1B 78(2) 8_656 8_656 ?
C4B C3B K1B 70.4(16) . 8_656 ?
K1B C3B K1B 76.0(6) . 8_656 ?
O3B C4B C3B 121.8(16) . . ?
O3B C4B C5B 113(2) . 7_566 ?
C3B C4B C5B 125(2) . 7_566 ?
O3B C4B K1B 109.8(19) . 8_656 ?
C3B C4B K1B 85.0(17) . 8_656 ?
C5B C4B K1B 73.7(18) 7_566 8_656 ?
O3B C4B K1B 55.7(9) . . ?
C3B C4B K1B 75.2(9) . . ?
C5B C4B K1B 142(2) 7_566 . ?
K1B C4B K1B 77.5(6) 8_656 . ?
C4B O3B Ca1B 132(2) . . ?
C4B O3B Ca2B 114.4(17) . 7_566 ?
Ca1B O3B Ca2B 96.9(9) . 7_566 ?
C4B O3B K1B 101.5(11) . . ?
Ca1B O3B K1B 98.7(6) . . ?
Ca2B O3B K1B 112.1(10) 7_566 . ?
C6B C5B O4B 125(4) 7_566 . ?
C6B C5B C4B 115(3) 7_566 7_565 ?
O4B C5B C4B 120(3) . 7_565 ?
C6B C5B Ca1B 112.1(18) 7_566 . ?
O4B C5B Ca1B 44.3(10) . . ?
C4B C5B Ca1B 109(2) 7_565 . ?
C6B C5B Ca2B 84(3) 7_566 7_566 ?
O4B C5B Ca2B 44.9(19) . 7_566 ?
C4B C5B Ca2B 156.3(19) 7_565 7_566 ?
Ca1B C5B Ca2B 72.7(8) . 7_566 ?
C6B C5B K1B 81.8(19) 7_566 2 ?
O4B C5B K1B 115(2) . 2 ?
C4B C5B K1B 76.5(15) 7_565 2 ?
Ca1B C5B K1B 158.6(13) . 2 ?
Ca2B C5B K1B 93.6(15) 7_566 2 ?
C6B C5B Ca2B 159(4) 7_566 . ?
O4B C5B Ca2B 42.3(11) . . ?
C4B C5B Ca2B 81.5(14) 7_565 . ?
Ca1B C5B Ca2B 71.3(4) . . ?
Ca2B C5B Ca2B 76.9(8) 7_566 . ?
K1B C5B Ca2B 89.9(7) 2 . ?
C5B O4B Ca1B 111.9(16) . . ?
C5B O4B Ca2B 112(3) . 7_566 ?
Ca1B O4B Ca2B 103.2(9) . 7_566 ?
C5B O4B Ca2B 116.0(16) . . ?
Ca1B O4B Ca2B 101.9(7) . . ?
Ca2B O4B Ca2B 111.2(10) 7_566 . ?
C5B C6B O5B 118(3) 7_565 . ?
C5B C6B C7B 119(3) 7_565 . ?
O5B C6B C7B 122.2(14) . . ?
C5B C6B K1B 74.4(17) 7_565 8_655 ?
O5B C6B K1B 111.2(16) . 8_655 ?
C7B C6B K1B 80.2(17) . 8_655 ?
C5B C6B K1B 143(3) 7_565 . ?
O5B C6B K1B 54.0(8) . . ?
C7B C6B K1B 76.5(9) . . ?
K1B C6B K1B 77.0(5) 8_655 . ?
C6B O5B Ca1B 130.8(17) . . ?
C6B O5B Ca2B 110.1(13) . . ?
Ca1B O5B Ca2B 99.0(6) . . ?
C6B O5B K1B 103.6(11) . . ?
Ca1B O5B K1B 99.0(6) . . ?
Ca2B O5B K1B 114.2(7) . . ?
C2B C7B C6B 123(2) 8_655 . ?
C2B C7B K1B 80.8(19) 8_655 8_655 ?
C6B C7B K1B 75.0(17) . 8_655 ?
C2B C7B K1B 142(2) 8_655 . ?
C6B C7B K1B 79.4(9) . . ?
K1B C7B K1B 76.6(6) 8_655 . ?
C1B OW2B O2B 93(7) 5_567 5_567 ?
C1B OW2B O1B 79(6) 5_567 5_567 ?
O2B OW2B O1B 133(4) 5_567 5_567 ?
C1B OW2B Ca1B 112(6) 5_567 5_567 ?
O2B OW2B Ca1B 42.3(13) 5_567 5_567 ?
O1B OW2B Ca1B 99(3) 5_567 5_567 ?
C1B OW2B K1B 59(6) 5_567 . ?
O2B OW2B K1B 118(2) 5_567 . ?
O1B OW2B K1B 96(3) 5_567 . ?
Ca1B OW2B K1B 160.6(13) 5_567 . ?
K1B OW3B K1B 91.2(8) . 8_656 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.56
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.133
####################################################################### 
# 
# 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_lc225d
_database_code_depnum_ccdc_archive 'CCDC 1519914'
_audit_update_record             
;
2016-11-29 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H9 Ca1.50 K O8.50'
_chemical_formula_weight         328.36

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   17.3088(16)
_cell_length_b                   17.4277(15)
_cell_length_c                   7.8949(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2381.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    8845
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.98

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   0.6917
_exptl_transmission_factor_max   0.9541
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.124
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2334
_exptl_absorpt_correction_T_max  0.2723
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32186
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.658
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2107
_reflns_number_gt                1719
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1398P)²+6.8654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2107
_refine_ls_number_parameters     168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.2084
_refine_ls_wR_factor_gt          0.2001
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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 0.91951(5) 0.30382(5) 1.17959(10) 0.0113(4) Uani 1 1 d . . . . .
Ca2 Ca 0.7500 0.2500 0.93378(13) 0.0076(4) Uani 1 2 d S T P . .
K1 K 0.78394(8) 0.48207(7) 1.18251(14) 0.0301(4) Uani 1 1 d . . . . .
O1 O 0.9275(2) 0.6277(2) 0.5477(5) 0.0307(9) Uani 1 1 d . . . . .
O2 O 0.9782(2) 0.6103(2) 0.8041(4) 0.0272(9) Uani 1 1 d . . . . .
O3 O 0.84327(18) 0.36129(17) 0.9834(4) 0.0127(7) Uani 1 1 d . . . . .
O4 O 0.82114(19) 0.28608(18) 0.6846(3) 0.0099(7) Uani 1 1 d . . . . .
O5 O 0.84481(18) 0.35802(17) 0.3831(4) 0.0141(7) Uani 1 1 d . . . . .
C1 C 0.9412(3) 0.5857(3) 0.6780(5) 0.0184(11) Uani 1 1 d . . . . .
C2 C 0.9102(3) 0.5063(3) 0.6800(5) 0.0139(10) Uani 1 1 d . . . . .
C3 C 0.8956(3) 0.4699(3) 0.8356(6) 0.0143(10) Uani 1 1 d . . . . .
H3 H 0.9076 0.4947 0.9365 0.017 Uiso 1 1 calc R U . . .
C4 C 0.8630(2) 0.3963(3) 0.8387(5) 0.0098(9) Uani 1 1 d . . . . .
C5 C 0.8492(2) 0.3584(2) 0.6822(5) 0.0085(9) Uani 1 1 d . . . . .
C6 C 0.8633(2) 0.3947(2) 0.5268(5) 0.0103(9) Uani 1 1 d . . . . .
C7 C 0.8943(3) 0.4690(3) 0.5279(6) 0.0148(10) Uani 1 1 d . . . . .
H7 H 0.9044 0.4937 0.4259 0.018 Uiso 1 1 calc R U . . .
O1W O 0.9924(2) 0.25510(18) 0.9266(4) 0.0224(8) Uani 1 1 d . . . . .
O2W O 1.0644(3) 0.3912(3) 0.8041(5) 0.0476(13) Uani 1 1 d . . . . .
O3W O 0.7324(3) 0.5918(3) 0.9416(6) 0.0573(14) Uani 1 1 d . . . . .
O4W O 0.8333(7) 0.7151(9) 0.878(4) 0.191(13) Uani 0.5 1 d . . 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
Ca1 O3 2.268(3) . ?
Ca1 O5 2.268(3) 1_556 ?
Ca1 O4 2.314(3) 7_566 ?
Ca1 O2 2.321(4) 5_767 ?
Ca1 O1W 2.511(3) . ?
Ca1 O1W 2.539(3) 7_566 ?
Ca1 C5 3.078(4) 7_566 ?
Ca1 Ca2 3.6407(10) . ?
Ca1 Ca2 3.6763(11) 7_566 ?
Ca1 K1 3.8931(16) . ?
Ca1 Ca1 4.3706(8) 7_565 ?
Ca1 Ca1 4.3706(8) 7_566 ?
Ca2 O4 2.404(3) . ?
Ca2 O4 2.404(3) 2_655 ?
Ca2 O4 2.415(3) 7_566 ?
Ca2 O4 2.415(3) 8_756 ?
Ca2 O5 2.529(3) 8_756 ?
Ca2 O5 2.529(3) 7_566 ?
Ca2 O3 2.554(3) 2_655 ?
Ca2 O3 2.554(3) . ?
Ca2 C5 3.219(4) 8_756 ?
Ca2 C5 3.219(4) 7_566 ?
Ca2 C5 3.235(4) . ?
Ca2 C5 3.235(4) 2_655 ?
K1 O3W 2.815(5) 8_756 ?
K1 O3 2.821(3) . ?
K1 O3W 2.841(5) . ?
K1 O5 2.879(3) 1_556 ?
K1 C5 3.155(4) 8_756 ?
K1 C4 3.197(4) 8_756 ?
K1 C6 3.213(4) 8_756 ?
K1 C7 3.325(5) 8_756 ?
K1 C7 3.337(5) 1_556 ?
K1 C3 3.341(5) 8_756 ?
K1 C3 3.359(5) . ?
K1 C4 3.387(4) . ?
O1 C1 1.284(6) . ?
O2 C1 1.259(6) . ?
O2 Ca1 2.321(4) 5_767 ?
O3 C4 1.340(5) . ?
O4 C5 1.351(5) . ?
O4 Ca1 2.314(3) 7_565 ?
O4 Ca2 2.415(3) 7_565 ?
O5 C6 1.341(5) . ?
O5 Ca1 2.268(3) 1_554 ?
O5 Ca2 2.529(3) 7_565 ?
O5 K1 2.879(3) 1_554 ?
C1 C2 1.485(7) . ?
C2 C7 1.393(6) . ?
C2 C3 1.405(6) . ?
C2 K1 3.387(5) 8_755 ?
C3 C4 1.400(6) . ?
C3 K1 3.341(5) 8_755 ?
C3 H3 0.9300 . ?
C4 C5 1.422(6) . ?
C4 K1 3.197(4) 8_755 ?
C5 C6 1.402(6) . ?
C5 Ca1 3.078(4) 7_565 ?
C5 K1 3.155(4) 8_755 ?
C5 Ca2 3.219(4) 7_565 ?
C6 C7 1.401(6) . ?
C6 K1 3.213(4) 8_755 ?
C6 K1 3.405(4) 1_554 ?
C7 K1 3.325(5) 8_755 ?
C7 K1 3.337(5) 1_554 ?
C7 H7 0.9300 . ?
O1W Ca1 2.539(3) 7_565 ?
O3W K1 2.815(5) 8_755 ?

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
O3 Ca1 O5 88.17(12) . 1_556 ?
O3 Ca1 O4 83.25(11) . 7_566 ?
O5 Ca1 O4 81.39(11) 1_556 7_566 ?
O3 Ca1 O2 101.36(12) . 5_767 ?
O5 Ca1 O2 97.30(12) 1_556 5_767 ?
O4 Ca1 O2 175.19(11) 7_566 5_767 ?
O3 Ca1 O1W 84.17(11) . . ?
O5 Ca1 O1W 172.24(12) 1_556 . ?
O4 Ca1 O1W 98.89(11) 7_566 . ?
O2 Ca1 O1W 83.04(12) 5_767 . ?
O3 Ca1 O1W 172.80(12) . 7_566 ?
O5 Ca1 O1W 84.72(12) 1_556 7_566 ?
O4 Ca1 O1W 94.52(10) 7_566 7_566 ?
O2 Ca1 O1W 80.74(12) 5_767 7_566 ?
O1W Ca1 O1W 102.96(11) . 7_566 ?
O3 Ca1 C5 100.36(11) . 7_566 ?
O5 Ca1 C5 98.76(11) 1_556 7_566 ?
O4 Ca1 C5 24.09(11) 7_566 7_566 ?
O2 Ca1 C5 153.28(14) 5_767 7_566 ?
O1W Ca1 C5 83.88(11) . 7_566 ?
O1W Ca1 C5 79.64(11) 7_566 7_566 ?
O3 Ca1 Ca2 44.01(8) . . ?
O5 Ca1 Ca2 91.46(8) 1_556 . ?
O4 Ca1 Ca2 40.69(7) 7_566 . ?
O2 Ca1 Ca2 144.11(9) 5_767 . ?
O1W Ca1 Ca2 83.91(8) . . ?
O1W Ca1 Ca2 134.88(8) 7_566 . ?
C5 Ca1 Ca2 56.51(8) 7_566 . ?
O3 Ca1 Ca2 91.21(8) . 7_566 ?
O5 Ca1 Ca2 42.67(8) 1_556 7_566 ?
O4 Ca1 Ca2 39.71(7) 7_566 7_566 ?
O2 Ca1 Ca2 137.97(9) 5_767 7_566 ?
O1W Ca1 Ca2 138.51(9) . 7_566 ?
O1W Ca1 Ca2 82.78(8) 7_566 7_566 ?
C5 Ca1 Ca2 56.39(8) 7_566 7_566 ?
Ca2 Ca1 Ca2 65.296(17) . 7_566 ?
O3 Ca1 K1 45.65(8) . . ?
O5 Ca1 K1 47.15(8) 1_556 . ?
O4 Ca1 K1 95.55(8) 7_566 . ?
O2 Ca1 K1 86.85(11) 5_767 . ?
O1W Ca1 K1 125.28(8) . . ?
O1W Ca1 K1 128.15(8) 7_566 . ?
C5 Ca1 K1 119.63(9) 7_566 . ?
Ca2 Ca1 K1 73.92(3) . . ?
Ca2 Ca1 K1 73.70(3) 7_566 . ?
O3 Ca1 Ca1 64.70(8) . 7_565 ?
O5 Ca1 Ca1 144.93(8) 1_556 7_565 ?
O4 Ca1 Ca1 74.03(7) 7_566 7_565 ?
O2 Ca1 Ca1 109.07(8) 5_767 7_565 ?
O1W Ca1 Ca1 30.26(8) . 7_565 ?
O1W Ca1 Ca1 121.32(8) 7_566 7_565 ?
C5 Ca1 Ca1 67.15(8) 7_566 7_565 ?
Ca2 Ca1 Ca1 53.698(18) . 7_565 ?
Ca2 Ca1 Ca1 112.55(2) 7_566 7_565 ?
K1 Ca1 Ca1 110.36(2) . 7_565 ?
O3 Ca1 Ca1 143.74(8) . 7_566 ?
O5 Ca1 Ca1 62.55(8) 1_556 7_566 ?
O4 Ca1 Ca1 72.18(7) 7_566 7_566 ?
O2 Ca1 Ca1 103.10(8) 5_767 7_566 ?
O1W Ca1 Ca1 124.99(8) . 7_566 ?
O1W Ca1 Ca1 29.89(8) 7_566 7_566 ?
C5 Ca1 Ca1 66.41(8) 7_566 7_566 ?
Ca2 Ca1 Ca1 111.77(2) . 7_566 ?
Ca2 Ca1 Ca1 52.948(18) 7_566 7_566 ?
K1 Ca1 Ca1 109.70(2) . 7_566 ?
Ca1 Ca1 Ca1 129.16(4) 7_565 7_566 ?
O4 Ca2 O4 70.20(15) . 2_655 ?
O4 Ca2 O4 118.54(13) . 7_566 ?
O4 Ca2 O4 149.75(14) 2_655 7_566 ?
O4 Ca2 O4 149.75(14) . 8_756 ?
O4 Ca2 O4 118.55(14) 2_655 8_756 ?
O4 Ca2 O4 69.84(14) 7_566 8_756 ?
O4 Ca2 O5 90.46(10) . 8_756 ?
O4 Ca2 O5 74.50(10) 2_655 8_756 ?
O4 Ca2 O5 130.87(10) 7_566 8_756 ?
O4 Ca2 O5 66.75(10) 8_756 8_756 ?
O4 Ca2 O5 74.50(10) . 7_566 ?
O4 Ca2 O5 90.46(10) 2_655 7_566 ?
O4 Ca2 O5 66.75(10) 7_566 7_566 ?
O4 Ca2 O5 130.87(10) 8_756 7_566 ?
O5 Ca2 O5 161.78(14) 8_756 7_566 ?
O4 Ca2 O3 130.38(10) . 2_655 ?
O4 Ca2 O3 66.62(10) 2_655 2_655 ?
O4 Ca2 O3 89.93(10) 7_566 2_655 ?
O4 Ca2 O3 75.50(10) 8_756 2_655 ?
O5 Ca2 O3 100.34(11) 8_756 2_655 ?
O5 Ca2 O3 82.48(10) 7_566 2_655 ?
O4 Ca2 O3 66.62(10) . . ?
O4 Ca2 O3 130.38(10) 2_655 . ?
O4 Ca2 O3 75.50(10) 7_566 . ?
O4 Ca2 O3 89.93(10) 8_756 . ?
O5 Ca2 O3 82.48(10) 8_756 . ?
O5 Ca2 O3 100.34(11) 7_566 . ?
O3 Ca2 O3 162.35(14) 2_655 . ?
O4 Ca2 C5 128.17(10) . 8_756 ?
O4 Ca2 C5 112.26(11) 2_655 8_756 ?
O4 Ca2 C5 85.71(10) 7_566 8_756 ?
O4 Ca2 C5 22.46(10) 8_756 8_756 ?
O5 Ca2 C5 46.65(10) 8_756 8_756 ?
O5 Ca2 C5 151.56(11) 7_566 8_756 ?
O3 Ca2 C5 90.87(10) 2_655 8_756 ?
O3 Ca2 C5 78.34(11) . 8_756 ?
O4 Ca2 C5 112.26(11) . 7_566 ?
O4 Ca2 C5 128.17(10) 2_655 7_566 ?
O4 Ca2 C5 22.46(10) 7_566 7_566 ?
O4 Ca2 C5 85.71(10) 8_756 7_566 ?
O5 Ca2 C5 151.56(11) 8_756 7_566 ?
O5 Ca2 C5 46.65(10) 7_566 7_566 ?
O3 Ca2 C5 78.34(11) 2_655 7_566 ?
O3 Ca2 C5 90.87(10) . 7_566 ?
C5 Ca2 C5 104.94(15) 8_756 7_566 ?
O4 Ca2 C5 22.03(10) . . ?
O4 Ca2 C5 85.53(10) 2_655 . ?
O4 Ca2 C5 112.65(11) 7_566 . ?
O4 Ca2 C5 128.47(10) 8_756 . ?
O5 Ca2 C5 79.18(10) 8_756 . ?
O5 Ca2 C5 89.61(10) 7_566 . ?
O3 Ca2 C5 150.85(10) 2_655 . ?
O3 Ca2 C5 46.78(10) . . ?
C5 Ca2 C5 108.32(13) 8_756 . ?
C5 Ca2 C5 115.72(14) 7_566 . ?
O4 Ca2 C5 85.53(10) . 2_655 ?
O4 Ca2 C5 22.03(10) 2_655 2_655 ?
O4 Ca2 C5 128.47(10) 7_566 2_655 ?
O4 Ca2 C5 112.65(11) 8_756 2_655 ?
O5 Ca2 C5 89.61(10) 8_756 2_655 ?
O5 Ca2 C5 79.18(10) 7_566 2_655 ?
O3 Ca2 C5 46.77(10) 2_655 2_655 ?
O3 Ca2 C5 150.85(10) . 2_655 ?
C5 Ca2 C5 115.72(14) 8_756 2_655 ?
C5 Ca2 C5 108.32(13) 7_566 2_655 ?
C5 Ca2 C5 104.22(15) . 2_655 ?
O3W K1 O3 161.58(14) 8_756 . ?
O3W K1 O3W 89.84(16) 8_756 . ?
O3 K1 O3W 104.10(12) . . ?
O3W K1 O5 98.48(13) 8_756 1_556 ?
O3 K1 O5 67.23(9) . 1_556 ?
O3W K1 O5 171.30(13) . 1_556 ?
O3W K1 C5 113.04(14) 8_756 8_756 ?
O3 K1 C5 75.85(11) . 8_756 ?
O3W K1 C5 103.31(14) . 8_756 ?
O5 K1 C5 75.81(10) 1_556 8_756 ?
O3W K1 C4 87.54(14) 8_756 8_756 ?
O3 K1 C4 98.97(11) . 8_756 ?
O3W K1 C4 108.86(14) . 8_756 ?
O5 K1 C4 74.23(10) 1_556 8_756 ?
C5 K1 C4 25.87(11) 8_756 8_756 ?
O3W K1 C6 121.34(14) 8_756 8_756 ?
O3 K1 C6 73.86(10) . 8_756 ?
O3W K1 C6 79.27(14) . 8_756 ?
O5 K1 C6 98.34(11) 1_556 8_756 ?
C5 K1 C6 25.42(11) 8_756 8_756 ?
C4 K1 C6 45.19(11) 8_756 8_756 ?
O3W K1 C7 102.70(14) 8_756 8_756 ?
O3 K1 C7 94.70(11) . 8_756 ?
O3W K1 C7 60.62(14) . 8_756 ?
O5 K1 C7 119.33(11) 1_556 8_756 ?
C5 K1 C7 43.56(11) 8_756 8_756 ?
C4 K1 C7 51.06(11) 8_756 8_756 ?
C6 K1 C7 24.66(11) 8_756 8_756 ?
O3W K1 C7 60.68(14) 8_756 1_556 ?
O3 K1 C7 101.30(11) . 1_556 ?
O3W K1 C7 140.59(14) . 1_556 ?
O5 K1 C7 44.76(10) 1_556 1_556 ?
C5 K1 C7 111.84(11) 8_756 1_556 ?
C4 K1 C7 96.21(11) 8_756 1_556 ?
C6 K1 C7 137.25(12) 8_756 1_556 ?
C7 K1 C7 145.71(13) 8_756 1_556 ?
O3W K1 C3 71.74(14) 8_756 8_756 ?
O3 K1 C3 119.52(11) . 8_756 ?
O3W K1 C3 89.60(14) . 8_756 ?
O5 K1 C3 95.38(11) 1_556 8_756 ?
C5 K1 C3 43.75(11) 8_756 8_756 ?
C4 K1 C3 24.61(11) 8_756 8_756 ?
C6 K1 C3 50.98(11) 8_756 8_756 ?
C7 K1 C3 42.74(12) 8_756 8_756 ?
C7 K1 C3 103.45(11) 1_556 8_756 ?
O3W K1 C3 133.90(14) 8_756 . ?
O3 K1 C3 44.68(10) . . ?
O3W K1 C3 71.17(13) . . ?
O5 K1 C3 100.97(11) 1_556 . ?
C5 K1 C3 112.10(11) 8_756 . ?
C4 K1 C3 137.97(12) 8_756 . ?
C6 K1 C3 96.57(11) 8_756 . ?
C7 K1 C3 103.31(11) 8_756 . ?
C7 K1 C3 109.43(13) 1_556 . ?
C3 K1 C3 145.70(13) 8_756 . ?
O3W K1 C4 157.33(14) 8_756 . ?
O3 K1 C4 22.65(10) . . ?
O3W K1 C4 83.53(13) . . ?
O5 K1 C4 87.80(10) 1_556 . ?
C5 K1 C4 89.61(11) 8_756 . ?
C4 K1 C4 115.12(14) 8_756 . ?
C6 K1 C4 78.76(11) 8_756 . ?
C7 K1 C4 92.90(11) 8_756 . ?
C7 K1 C4 113.16(11) 1_556 . ?
C3 K1 C4 129.62(11) 8_756 . ?
C3 K1 C4 23.96(11) . . ?
C1 O2 Ca1 130.6(3) . 5_767 ?
C4 O3 Ca1 129.4(3) . . ?
C4 O3 Ca2 112.1(3) . . ?
Ca1 O3 Ca2 97.89(11) . . ?
C4 O3 K1 103.2(2) . . ?
Ca1 O3 K1 99.25(11) . . ?
Ca2 O3 K1 114.97(11) . . ?
C5 O4 Ca1 111.5(3) . 7_565 ?
C5 O4 Ca2 116.1(2) . . ?
Ca1 O4 Ca2 102.34(11) 7_565 . ?
C5 O4 Ca2 114.5(2) . 7_565 ?
Ca1 O4 Ca2 100.65(11) 7_565 7_565 ?
Ca2 O4 Ca2 109.98(12) . 7_565 ?
C6 O5 Ca1 131.4(3) . 1_554 ?
C6 O5 Ca2 112.1(3) . 7_565 ?
Ca1 O5 Ca2 99.91(11) 1_554 7_565 ?
C6 O5 K1 101.2(2) . 1_554 ?
Ca1 O5 K1 97.58(11) 1_554 1_554 ?
Ca2 O5 K1 114.11(12) 7_565 1_554 ?
O2 C1 O1 122.3(4) . . ?
O2 C1 C2 119.5(4) . . ?
O1 C1 C2 118.2(4) . . ?
C7 C2 C3 120.5(4) . . ?
C7 C2 C1 119.8(4) . . ?
C3 C2 C1 119.7(4) . . ?
C7 C2 K1 75.6(3) . 8_755 ?
C3 C2 K1 76.1(3) . 8_755 ?
C1 C2 K1 118.3(3) . 8_755 ?
C4 C3 C2 120.1(4) . . ?
C4 C3 K1 71.9(3) . 8_755 ?
C2 C3 K1 79.8(3) . 8_755 ?
C4 C3 K1 79.1(3) . . ?
C2 C3 K1 142.0(3) . . ?
K1 C3 K1 75.86(11) 8_755 . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
K1 C3 H3 119.2 8_755 . ?
K1 C3 H3 53.1 . . ?
O3 C4 C3 122.4(4) . . ?
O3 C4 C5 119.1(4) . . ?
C3 C4 C5 118.5(4) . . ?
O3 C4 K1 109.8(3) . 8_755 ?
C3 C4 K1 83.4(3) . 8_755 ?
C5 C4 K1 75.4(2) . 8_755 ?
O3 C4 K1 54.2(2) . . ?
C3 C4 K1 76.9(3) . . ?
C5 C4 K1 146.5(3) . . ?
K1 C4 K1 77.38(10) 8_755 . ?
O4 C5 C6 119.8(4) . . ?
O4 C5 C4 118.8(3) . . ?
C6 C5 C4 121.4(4) . . ?
O4 C5 Ca1 44.36(19) . 7_565 ?
C6 C5 Ca1 109.9(3) . 7_565 ?
C4 C5 Ca1 111.5(3) . 7_565 ?
O4 C5 K1 112.0(3) . 8_755 ?
C6 C5 K1 79.6(2) . 8_755 ?
C4 C5 K1 78.7(2) . 8_755 ?
Ca1 C5 K1 156.38(16) 7_565 8_755 ?
O4 C5 Ca2 43.07(18) . 7_565 ?
C6 C5 Ca2 79.9(2) . 7_565 ?
C4 C5 Ca2 153.2(3) . 7_565 ?
Ca1 C5 Ca2 70.60(9) 7_565 7_565 ?
K1 C5 Ca2 90.69(11) 8_755 7_565 ?
O4 C5 Ca2 41.88(17) . . ?
C6 C5 Ca2 153.4(3) . . ?
C4 C5 Ca2 80.0(2) . . ?
Ca1 C5 Ca2 71.18(9) 7_565 . ?
K1 C5 Ca2 90.63(11) 8_755 . ?
Ca2 C5 Ca2 75.42(9) 7_565 . ?
O5 C6 C7 122.5(4) . . ?
O5 C6 C5 118.9(4) . . ?
C7 C6 C5 118.6(4) . . ?
O5 C6 K1 111.1(3) . 8_755 ?
C7 C6 K1 82.2(3) . 8_755 ?
C5 C6 K1 75.0(2) . 8_755 ?
O5 C6 K1 56.1(2) . 1_554 ?
C7 C6 K1 75.3(3) . 1_554 ?
C5 C6 K1 146.1(3) . 1_554 ?
K1 C6 K1 76.91(9) 8_755 1_554 ?
C2 C7 C6 120.8(4) . . ?
C2 C7 K1 80.5(3) . 8_755 ?
C6 C7 K1 73.2(2) . 8_755 ?
C2 C7 K1 141.8(3) . 1_554 ?
C6 C7 K1 80.7(3) . 1_554 ?
K1 C7 K1 76.36(10) 8_755 1_554 ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
K1 C7 H7 117.4 8_755 . ?
K1 C7 H7 50.8 1_554 . ?
Ca1 O1W Ca1 119.86(15) . 7_565 ?
K1 O3W K1 93.46(17) 8_755 . ?

_refine_diff_density_max         1.964
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.188



