# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1530549'
_audit_update_record             
;
2017-02-01 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H78 Ca Cu6 N6 O34'
_chemical_formula_weight         1560.36

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'
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'
Cu Cu 0.3201 1.2651 '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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

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

_cell_length_a                   17.783(3)
_cell_length_b                   17.783(3)
_cell_length_c                   12.889(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3529.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    1896
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      20.5

_exptl_crystal_description       hexagonal/prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.930
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20336
_diffrn_reflns_av_unetI/netI     0.2253
_diffrn_reflns_av_R_equivalents  0.2169
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.322
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             4076
_reflns_number_gt                1687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.969

_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.1600P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4076
_refine_ls_number_parameters     166
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.2383
_refine_ls_R_factor_gt           0.0960
_refine_ls_wR_factor_ref         0.3194
_refine_ls_wR_factor_gt          0.2290
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001

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
Cu1 Cu 0.8632(3) 0.4171(3) 0.2343(2) 0.0369(19) Uani 1 1 d . . . . .
Cu2 Cu 0.8627(3) 0.4197(3) 0.4952(2) 0.039(2) Uani 1 1 d . . . . .
Ca1 Ca 0.6667 0.3333 0.3642(18) 0.0192(15) Uani 1 3 d S T P . .
O1H O 0.8235(8) 0.3578(8) 0.363(3) 0.031(3) Uani 1 1 d . . . . .
O1 O 0.9741(18) 0.4182(18) 0.219(3) 0.046(9) Uani 1 1 d . . . . .
O2 O 0.7611(16) 0.4394(15) 0.232(2) 0.038(8) Uani 1 1 d . . . . .
O3 O 0.804(2) 0.288(3) 0.149(3) 0.17(2) Uani 1 1 d . . . . .
O4 O 0.7659(18) 0.441(2) 0.497(2) 0.043(8) Uani 1 1 d . . . . .
O5 O 0.7977(19) 0.2928(18) 0.5895(18) 0.049(7) Uiso 1 1 d . . . . .
O6 O 0.9823(17) 0.429(2) 0.514(2) 0.040(8) Uani 1 1 d . . . . .
N1 N 0.9059(19) 0.509(2) 0.127(2) 0.032(8) Uiso 1 1 d D . . . .
N2 N 0.902(2) 0.497(3) 0.605(4) 0.087(17) Uani 1 1 d D . . . .
C1 C 0.978(3) 0.527(3) 0.088(4) 0.042(13) Uani 1 1 d . . . . .
C2 C 1.017(3) 0.479(3) 0.142(4) 0.037(12) Uiso 1 1 d . . . . .
C3 C 0.7676(19) 0.4925(19) 0.160(2) 0.019(7) Uiso 1 1 d . . . . .
C4 C 0.763(3) 0.485(5) 0.575(6) 0.19(4) Uani 1 1 d . . . . .
C5 C 0.859(3) 0.551(2) 0.622(3) 0.065(12) Uiso 1 1 d D . . . .
H5 H 0.8483 0.5459 0.6983 0.078 Uiso 1 1 calc R U . . .
C6 C 0.895(2) 0.647(2) 0.601(3) 0.080(12) Uiso 1 1 d D . . . .
H6 H 0.9544 0.6773 0.6332 0.096 Uiso 1 1 calc R U . . .
C7 C 0.909(3) 0.668(3) 0.488(3) 0.108(15) Uiso 1 1 d D . . . .
H7A H 0.9397 0.6403 0.4581 0.162 Uiso 1 1 calc R U . . .
H7B H 0.9431 0.7306 0.4789 0.162 Uiso 1 1 calc R U . . .
H7C H 0.8524 0.6453 0.4542 0.162 Uiso 1 1 calc R U . . .
C8 C 0.844(4) 0.687(4) 0.655(5) 0.16(2) Uiso 1 1 d D . . . .
H8A H 0.8725 0.7493 0.6388 0.243 Uiso 1 1 calc R U . . .
H8B H 0.8441 0.6793 0.7301 0.243 Uiso 1 1 calc R U . . .
H8C H 0.7844 0.6580 0.6292 0.243 Uiso 1 1 calc R U . . .
C9 C 0.843(2) 0.533(3) 0.086(2) 0.067(13) Uiso 1 1 d D . . . .
H9 H 0.8700 0.5972 0.0891 0.080 Uiso 1 1 calc R U . . .
C10 C 0.8030 0.5016 -0.0245 0.278 Uiso 1 1 d D . . . .
H10 H 0.7432 0.4564 -0.0027 0.333 Uiso 1 1 calc R U . . .
C11 C 0.826(6) 0.442(5) -0.089(6) 0.31(6) Uiso 1 1 d D . . . .
H11A H 0.8301 0.4005 -0.0424 0.466 Uiso 1 1 calc R U . . .
H11B H 0.8825 0.4779 -0.1231 0.466 Uiso 1 1 calc R U . . .
H11C H 0.7815 0.4109 -0.1411 0.466 Uiso 1 1 calc R U . . .
C12 C 0.780(5) 0.572(5) -0.071(7) 0.32(6) Uiso 1 1 d D . . . .
H12A H 0.7322 0.5435 -0.1211 0.482 Uiso 1 1 calc R U . . .
H12B H 0.8309 0.6186 -0.1053 0.482 Uiso 1 1 calc R U . . .
H12C H 0.7617 0.5963 -0.0142 0.482 Uiso 1 1 calc R U . . .
O1W O 0.3045(15) 0.3327(15) 0.865(4) 0.108(7) Uiso 1 1 d . . . . .
O2W O 0.983(4) 0.155(4) 0.362(8) 0.29(2) Uiso 1 1 d . . . . .
O3W O 0.969(8) 0.843(8) 0.129(11) 0.51(7) Uiso 1 1 d . . . . .
O4W O 0.878(6) 0.885(6) -0.060(6) 0.36(4) Uiso 1 1 d . . . . .
O5W O 1.0000 1.0000 0.23(2) 0.8(2) Uiso 1 3 d S . 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
Cu1 O1H 1.90(3) . ?
Cu1 O1 1.97(3) . ?
Cu1 N1 1.98(3) . ?
Cu1 O2 2.04(3) . ?
Cu1 O3 2.27(3) . ?
Cu1 Ca1 3.468(12) . ?
Cu2 N2 1.85(4) . ?
Cu2 O4 1.94(2) . ?
Cu2 O1H 1.96(3) . ?
Cu2 O6 2.07(3) . ?
Cu2 O5 2.30(3) . ?
Cu2 Ca1 3.465(13) . ?
Ca1 O2 2.47(3) . ?
Ca1 O2 2.47(3) 3_665 ?
Ca1 O2 2.47(3) 2_655 ?
Ca1 O4 2.52(3) 3_665 ?
Ca1 O4 2.52(3) . ?
Ca1 O4 2.52(3) 2_655 ?
Ca1 O1H 2.600(12) . ?
Ca1 O1H 2.600(12) 3_665 ?
Ca1 O1H 2.600(12) 2_655 ?
Ca1 Cu2 3.465(13) 2_655 ?
Ca1 Cu2 3.465(13) 3_665 ?
O1 C2 1.38(5) . ?
O2 C3 1.29(4) . ?
O3 C3 1.27(4) 3_665 ?
O4 C4 1.28(6) . ?
O5 C4 1.22(6) 3_665 ?
O6 C1 1.20(5) 4_765 ?
N1 C1 1.26(5) . ?
N1 C9 1.48(2) . ?
N2 C2 1.37(5) 4_765 ?
N2 C5 1.509(19) . ?
C1 O6 1.20(5) 4_764 ?
C1 C2 1.51(3) . ?
C2 N2 1.37(5) 4_764 ?
C3 O3 1.27(4) 2_655 ?
C3 C9 1.51(5) . ?
C4 O5 1.22(6) 2_655 ?
C4 C5 1.62(6) . ?
C5 C6 1.53(2) . ?
C6 C7 1.49(2) . ?
C6 C8 1.56(3) . ?
C9 C10 1.56(3) . ?
C10 C11 1.55(4) . ?
C10 C12 1.62(4) . ?

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
O1H Cu1 O1 100.5(11) . . ?
O1H Cu1 N1 162.0(11) . . ?
O1 Cu1 N1 87.3(13) . . ?
O1H Cu1 O2 90.1(9) . . ?
O1 Cu1 O2 168.0(13) . . ?
N1 Cu1 O2 81.0(12) . . ?
O1H Cu1 O3 90.5(13) . . ?
O1 Cu1 O3 85.3(13) . . ?
N1 Cu1 O3 106.4(15) . . ?
O2 Cu1 O3 100.5(13) . . ?
O1H Cu1 Ca1 47.7(5) . . ?
O1 Cu1 Ca1 147.1(10) . . ?
N1 Cu1 Ca1 125.6(9) . . ?
O2 Cu1 Ca1 44.6(8) . . ?
O3 Cu1 Ca1 86.8(7) . . ?
N2 Cu2 O4 83.4(13) . . ?
N2 Cu2 O1H 168.7(16) . . ?
O4 Cu2 O1H 91.3(10) . . ?
N2 Cu2 O6 81.8(13) . . ?
O4 Cu2 O6 164.2(14) . . ?
O1H Cu2 O6 102.2(9) . . ?
N2 Cu2 O5 98.1(17) . . ?
O4 Cu2 O5 97.2(11) . . ?
O1H Cu2 O5 92.6(8) . . ?
O6 Cu2 O5 90.4(12) . . ?
N2 Cu2 Ca1 128.7(10) . . ?
O4 Cu2 Ca1 45.6(9) . . ?
O1H Cu2 Ca1 48.0(5) . . ?
O6 Cu2 Ca1 149.5(9) . . ?
O5 Cu2 Ca1 85.5(7) . . ?
O2 Ca1 O2 77.7(12) . 3_665 ?
O2 Ca1 O2 77.7(12) . 2_655 ?
O2 Ca1 O2 77.7(12) 3_665 2_655 ?
O2 Ca1 O4 138.4(10) . 3_665 ?
O2 Ca1 O4 86.5(5) 3_665 3_665 ?
O2 Ca1 O4 136.2(10) 2_655 3_665 ?
O2 Ca1 O4 86.5(5) . . ?
O2 Ca1 O4 136.2(10) 3_665 . ?
O2 Ca1 O4 138.4(10) 2_655 . ?
O4 Ca1 O4 78.7(12) 3_665 . ?
O2 Ca1 O4 136.2(10) . 2_655 ?
O2 Ca1 O4 138.4(10) 3_665 2_655 ?
O2 Ca1 O4 86.5(5) 2_655 2_655 ?
O4 Ca1 O4 78.7(12) 3_665 2_655 ?
O4 Ca1 O4 78.7(12) . 2_655 ?
O2 Ca1 O1H 66.8(9) . . ?
O2 Ca1 O1H 70.3(8) 3_665 . ?
O2 Ca1 O1H 136.1(12) 2_655 . ?
O4 Ca1 O1H 71.6(8) 3_665 . ?
O4 Ca1 O1H 65.9(9) . . ?
O4 Ca1 O1H 137.2(13) 2_655 . ?
O2 Ca1 O1H 136.1(12) . 3_665 ?
O2 Ca1 O1H 66.8(9) 3_665 3_665 ?
O2 Ca1 O1H 70.3(8) 2_655 3_665 ?
O4 Ca1 O1H 65.9(9) 3_665 3_665 ?
O4 Ca1 O1H 137.2(13) . 3_665 ?
O4 Ca1 O1H 71.6(8) 2_655 3_665 ?
O1H Ca1 O1H 119.998(17) . 3_665 ?
O2 Ca1 O1H 70.3(8) . 2_655 ?
O2 Ca1 O1H 136.1(12) 3_665 2_655 ?
O2 Ca1 O1H 66.8(9) 2_655 2_655 ?
O4 Ca1 O1H 137.2(13) 3_665 2_655 ?
O4 Ca1 O1H 71.6(8) . 2_655 ?
O4 Ca1 O1H 65.9(9) 2_655 2_655 ?
O1H Ca1 O1H 120.00(2) . 2_655 ?
O1H Ca1 O1H 120.00(2) 3_665 2_655 ?
O2 Ca1 Cu2 103.3(6) . 2_655 ?
O2 Ca1 Cu2 158.3(8) 3_665 2_655 ?
O2 Ca1 Cu2 81.3(7) 2_655 2_655 ?
O4 Ca1 Cu2 105.1(9) 3_665 2_655 ?
O4 Ca1 Cu2 65.1(6) . 2_655 ?
O4 Ca1 Cu2 33.4(6) 2_655 2_655 ?
O1H Ca1 Cu2 130.5(7) . 2_655 ?
O1H Ca1 Cu2 100.8(5) 3_665 2_655 ?
O1H Ca1 Cu2 34.0(7) 2_655 2_655 ?
O2 Ca1 Cu2 81.3(7) . . ?
O2 Ca1 Cu2 103.3(6) 3_665 . ?
O2 Ca1 Cu2 158.3(8) 2_655 . ?
O4 Ca1 Cu2 65.1(6) 3_665 . ?
O4 Ca1 Cu2 33.4(6) . . ?
O4 Ca1 Cu2 105.1(9) 2_655 . ?
O1H Ca1 Cu2 34.0(7) . . ?
O1H Ca1 Cu2 130.5(7) 3_665 . ?
O1H Ca1 Cu2 100.8(5) 2_655 . ?
Cu2 Ca1 Cu2 98.3(5) 2_655 . ?
O2 Ca1 Cu2 158.3(8) . 3_665 ?
O2 Ca1 Cu2 81.3(7) 3_665 3_665 ?
O2 Ca1 Cu2 103.3(6) 2_655 3_665 ?
O4 Ca1 Cu2 33.4(6) 3_665 3_665 ?
O4 Ca1 Cu2 105.2(9) . 3_665 ?
O4 Ca1 Cu2 65.1(6) 2_655 3_665 ?
O1H Ca1 Cu2 100.8(5) . 3_665 ?
O1H Ca1 Cu2 34.0(7) 3_665 3_665 ?
O1H Ca1 Cu2 130.5(7) 2_655 3_665 ?
Cu2 Ca1 Cu2 98.3(5) 2_655 3_665 ?
Cu2 Ca1 Cu2 98.3(5) . 3_665 ?
Cu1 O1H Cu2 121.2(6) . . ?
Cu1 O1H Ca1 99.6(10) . . ?
Cu2 O1H Ca1 98.0(10) . . ?
C2 O1 Cu1 104(3) . . ?
C3 O2 Cu1 113(2) . . ?
C3 O2 Ca1 147(2) . . ?
Cu1 O2 Ca1 99.9(11) . . ?
C3 O3 Cu1 121(2) 3_665 . ?
C4 O4 Cu2 116(3) . . ?
C4 O4 Ca1 140(3) . . ?
Cu2 O4 Ca1 101.0(12) . . ?
C4 O5 Cu2 122(3) 3_665 . ?
C1 O6 Cu2 113(3) 4_765 . ?
C1 N1 C9 127(4) . . ?
C1 N1 Cu1 115(3) . . ?
C9 N1 Cu1 117(3) . . ?
C2 N2 C5 123(4) 4_765 . ?
C2 N2 Cu2 116(3) 4_765 . ?
C5 N2 Cu2 117(3) . . ?
O6 C1 N1 132(5) 4_764 . ?
O6 C1 C2 117(3) 4_764 . ?
N1 C1 C2 111(3) . . ?
N2 C2 O1 125(4) 4_764 . ?
N2 C2 C1 112(3) 4_764 . ?
O1 C2 C1 123(3) . . ?
O3 C3 O2 122(3) 2_655 . ?
O3 C3 C9 116(3) 2_655 . ?
O2 C3 C9 123(3) . . ?
O5 C4 O4 125(5) 2_655 . ?
O5 C4 C5 116(4) 2_655 . ?
O4 C4 C5 112(4) . . ?
N2 C5 C6 129(4) . . ?
N2 C5 C4 100(3) . . ?
C6 C5 C4 117(4) . . ?
C7 C6 C5 112(3) . . ?
C7 C6 C8 112(4) . . ?
C5 C6 C8 115(4) . . ?
N1 C9 C3 105(3) . . ?
N1 C9 C10 120(3) . . ?
C3 C9 C10 106(2) . . ?
C11 C10 C9 120(4) . . ?
C11 C10 C12 126(5) . . ?
C9 C10 C12 108(4) . . ?

_refine_diff_density_max         1.101
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.309

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: slow diffusion of 1:1 H2O:CH3OH solutions '
_exptl_crystal_preparation       ', porous'
####################################################################### 
# 
# 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_3_SQ
_database_code_depnum_ccdc_archive 'CCDC 1530550'
_audit_update_record             
;
2017-02-01 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H86 Ca Cu6 N6 O32'
_chemical_formula_weight         1608.48

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

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

_cell_length_a                   17.603(6)
_cell_length_b                   17.603(6)
_cell_length_c                   13.045(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3501(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    2917
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      17.92

_exptl_crystal_description       hexagonal/prism
_exptl_crystal_colour            blue/green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.946
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47764
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.336
_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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             4777
_reflns_number_gt                2711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
'Refined as a 2-component inversion twin., SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1152P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_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   0.36(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4777
_refine_ls_number_parameters     169
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.2043
_refine_ls_wR_factor_gt          0.1810
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001

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
Cu1 Cu 0.44603(14) 0.86507(14) 0.73258(9) 0.0336(6) Uani 1 1 d . . . . .
Cu2 Cu 0.44379(15) 0.86591(16) 0.98843(9) 0.0390(7) Uani 1 1 d . . . . .
Ca1 Ca 0.3333 0.6667 0.8619(6) 0.0155(6) Uani 1 3 d S T P . .
O1H O 0.4685(4) 0.8272(4) 0.8624(11) 0.0365(19) Uani 1 1 d . . . . .
N2 N 0.3957(11) 0.9022(10) 1.0963(12) 0.037(4) Uani 1 1 d . . . . .
N1 N 0.4071(12) 0.9072(11) 0.6269(12) 0.051(5) Uani 1 1 d . . . . .
O1 O 0.5519(8) 0.9826(8) 0.7170(9) 0.039(3) Uani 1 1 d . . . . .
O2 O 0.3243(8) 0.7619(8) 0.7324(10) 0.036(3) Uani 1 1 d . . . . .
O3 O 0.5097(14) 0.8021(11) 0.6449(15) 0.122(8) Uani 1 1 d . . . . .
O4 O 0.3232(7) 0.7657(7) 0.9917(10) 0.034(3) Uani 1 1 d . . . . .
O5 O 0.5038(8) 0.7983(8) 1.0845(8) 0.038(3) Uani 1 1 d . . . . .
O6 O 0.5581(9) 0.9808(8) 1.0113(10) 0.046(4) Uani 1 1 d . . . . .
C1 C 0.2774(12) 0.7578(13) 0.6614(18) 0.052(6) Uani 1 1 d . . . . .
C2 C 0.3086(16) 0.8497(15) 0.5857(13) 0.062(6) Uiso 1 1 d D . . . .
H2B H 0.2707 0.8771 0.5872 0.075 Uiso 1 1 calc R U . . .
C3 C 0.4580(12) 0.9801(12) 0.5755(12) 0.029(4) Uiso 1 1 d . . . . .
C4 C 0.5456(14) 1.0235(12) 0.6261(12) 0.046(5) Uani 1 1 d . . . . .
C5 C 0.2724(13) 0.7728(12) 1.0646(11) 0.034(4) Uani 1 1 d . . . . .
C6 C 0.3067(13) 0.8497(12) 1.1168(15) 0.066(7) Uani 1 1 d . . . . .
H6B H 0.3029 0.8335 1.1908 0.080 Uiso 1 1 calc R U . . .
C7 C 0.3156 0.8088 0.4821 0.253 Uiso 1 1 d D . . . .
H7A H 0.2539 0.7670 0.4636 0.304 Uiso 1 1 calc R U . . .
H7B H 0.3355 0.8576 0.4323 0.304 Uiso 1 1 calc R U . . .
C8 C 0.3644 0.7625 0.4511 0.317 Uiso 1 1 d D . . . .
H8A H 0.3952 0.7687 0.5176 0.381 Uiso 1 1 calc R U . . .
C9 C 0.3333 0.6667 0.4326 0.389 Uiso 1 3 d DS . P . .
H9A H 0.3823 0.6599 0.4136 0.584 Uiso 0.3333 1 d . U P . .
H9B H 0.3071 0.6340 0.4941 0.584 Uiso 0.3333 1 d . U P . .
H9C H 0.2908 0.6452 0.3784 0.584 Uiso 0.3333 1 d . U P . .
C10 C 0.4433 0.7978 0.3824 0.543 Uiso 1 1 d D . . . .
H10A H 0.4742 0.8621 0.3836 0.815 Uiso 1 1 calc R U . . .
H10B H 0.4245 0.7770 0.3122 0.815 Uiso 1 1 calc R U . . .
H10C H 0.4827 0.7773 0.4067 0.815 Uiso 1 1 calc R U . . .
C11 C 0.2493(9) 0.8917(11) 1.1052(16) 0.074(6) Uani 1 1 d D . . . .
H11A H 0.2764 0.9492 1.1404 0.089 Uiso 1 1 calc R U . . .
H11B H 0.1904 0.8533 1.1347 0.089 Uiso 1 1 calc R U . . .
C12 C 0.243(3) 0.903(4) 0.990(3) 0.31(3) Uiso 1 1 d D . . . .
H12A H 0.2967 0.9356 0.9462 0.373 Uiso 1 1 calc R U . . .
C13 C 0.173(4) 0.929(3) 0.994(4) 0.31(3) Uiso 1 1 d D . . . .
H13A H 0.1999 0.9924 0.9866 0.472 Uiso 1 1 calc R U . . .
H13B H 0.1420 0.9104 1.0598 0.472 Uiso 1 1 calc R U . . .
H13C H 0.1308 0.8996 0.9381 0.472 Uiso 1 1 calc R U . . .
C14 C 0.179(5) 0.808(4) 0.973(4) 0.58(6) Uiso 1 1 d D . . . .
H14A H 0.1522 0.7999 0.9048 0.876 Uiso 1 1 calc R U . . .
H14B H 0.1329 0.7872 1.0253 0.876 Uiso 1 1 calc R U . . .
H14C H 0.2092 0.7740 0.9772 0.876 Uiso 1 1 calc R U . . .
O3W O 0.1570 0.8506 1.3752 0.430 Uiso 1 1 d . . . . .
O2W O 0.3333 0.6667 0.2188 0.247 Uiso 1 3 d S . P . .
O1W O 0.6647 0.9790 0.8531 0.182 Uiso 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
Cu1 N1 1.851(16) . ?
Cu1 O1H 1.932(14) . ?
Cu1 O1 1.984(13) . ?
Cu1 O2 1.999(12) . ?
Cu1 O3 2.244(16) . ?
Cu1 Ca1 3.472(4) . ?
Cu2 N2 1.909(16) . ?
Cu2 O1H 1.912(12) . ?
Cu2 O4 1.969(10) . ?
Cu2 O6 2.040(13) . ?
Cu2 O5 2.315(13) . ?
Cu2 Ca1 3.462(4) . ?
Ca1 O2 2.440(12) . ?
Ca1 O2 2.440(12) 2_665 ?
Ca1 O2 2.440(12) 3_565 ?
Ca1 O4 2.499(13) 3_565 ?
Ca1 O4 2.499(13) . ?
Ca1 O4 2.499(13) 2_665 ?
Ca1 O1H 2.631(6) 2_665 ?
Ca1 O1H 2.631(6) 3_565 ?
Ca1 O1H 2.631(6) . ?
Ca1 Cu2 3.462(4) 2_665 ?
Ca1 Cu2 3.462(4) 3_565 ?
N2 C4 1.26(2) 4_675 ?
N2 C6 1.39(2) . ?
N1 C3 1.32(2) . ?
N1 C2 1.60(3) . ?
O1 C4 1.421(18) . ?
O2 C1 1.22(2) . ?
O3 C1 1.24(2) 3_565 ?
O4 C5 1.353(19) . ?
O5 C5 1.24(2) 3_565 ?
O6 C3 1.205(19) 4_675 ?
C1 O3 1.24(2) 2_665 ?
C1 C2 1.73(3) . ?
C2 C7 1.566(16) . ?
C3 O6 1.205(19) 4_674 ?
C3 C4 1.490(15) . ?
C4 N2 1.26(2) 4_674 ?
C5 O5 1.24(2) 2_665 ?
C5 C6 1.36(2) . ?
C6 C11 1.53(3) . ?
C7 C8 1.5061 . ?
C8 C10 1.5011 . ?
C8 C9 1.5097 . ?
C9 C8 1.5098 2_665 ?
C9 C8 1.5098 3_565 ?
C11 C12 1.53(3) . ?
C12 C14 1.50(4) . ?
C12 C13 1.52(4) . ?

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
N1 Cu1 O1H 166.3(7) . . ?
N1 Cu1 O1 81.3(6) . . ?
O1H Cu1 O1 101.7(4) . . ?
N1 Cu1 O2 85.4(6) . . ?
O1H Cu1 O2 89.9(4) . . ?
O1 Cu1 O2 165.5(5) . . ?
N1 Cu1 O3 101.2(9) . . ?
O1H Cu1 O3 92.1(6) . . ?
O1 Cu1 O3 91.3(6) . . ?
O2 Cu1 O3 97.1(7) . . ?
N1 Cu1 Ca1 128.7(5) . . ?
O1H Cu1 Ca1 48.6(2) . . ?
O1 Cu1 Ca1 149.9(4) . . ?
O2 Cu1 Ca1 43.4(3) . . ?
O3 Cu1 Ca1 85.8(4) . . ?
N2 Cu2 O1H 166.2(6) . . ?
N2 Cu2 O4 79.9(6) . . ?
O1H Cu2 O4 92.0(4) . . ?
N2 Cu2 O6 86.7(6) . . ?
O1H Cu2 O6 101.1(4) . . ?
O4 Cu2 O6 166.6(5) . . ?
N2 Cu2 O5 99.5(6) . . ?
O1H Cu2 O5 92.2(4) . . ?
O4 Cu2 O5 95.3(5) . . ?
O6 Cu2 O5 87.3(5) . . ?
N2 Cu2 Ca1 124.9(5) . . ?
O1H Cu2 Ca1 48.8(2) . . ?
O4 Cu2 Ca1 45.1(4) . . ?
O6 Cu2 Ca1 148.2(4) . . ?
O5 Cu2 Ca1 84.6(3) . . ?
O2 Ca1 O2 77.3(5) . 2_665 ?
O2 Ca1 O2 77.3(5) . 3_565 ?
O2 Ca1 O2 77.3(5) 2_665 3_565 ?
O2 Ca1 O4 137.0(5) . 3_565 ?
O2 Ca1 O4 137.5(4) 2_665 3_565 ?
O2 Ca1 O4 86.5(2) 3_565 3_565 ?
O2 Ca1 O4 86.5(2) . . ?
O2 Ca1 O4 137.0(4) 2_665 . ?
O2 Ca1 O4 137.5(4) 3_565 . ?
O4 Ca1 O4 79.2(5) 3_565 . ?
O2 Ca1 O4 137.5(4) . 2_665 ?
O2 Ca1 O4 86.5(2) 2_665 2_665 ?
O2 Ca1 O4 137.0(4) 3_565 2_665 ?
O4 Ca1 O4 79.2(5) 3_565 2_665 ?
O4 Ca1 O4 79.2(5) . 2_665 ?
O2 Ca1 O1H 71.6(4) . 2_665 ?
O2 Ca1 O1H 66.3(4) 2_665 2_665 ?
O2 Ca1 O1H 136.2(5) 3_565 2_665 ?
O4 Ca1 O1H 137.1(4) 3_565 2_665 ?
O4 Ca1 O1H 70.8(4) . 2_665 ?
O4 Ca1 O1H 65.9(3) 2_665 2_665 ?
O2 Ca1 O1H 136.2(5) . 3_565 ?
O2 Ca1 O1H 71.6(4) 2_665 3_565 ?
O2 Ca1 O1H 66.3(4) 3_565 3_565 ?
O4 Ca1 O1H 65.9(3) 3_565 3_565 ?
O4 Ca1 O1H 137.1(4) . 3_565 ?
O4 Ca1 O1H 70.8(4) 2_665 3_565 ?
O1H Ca1 O1H 120.000(10) 2_665 3_565 ?
O2 Ca1 O1H 66.3(4) . . ?
O2 Ca1 O1H 136.2(5) 2_665 . ?
O2 Ca1 O1H 71.6(4) 3_565 . ?
O4 Ca1 O1H 70.8(4) 3_565 . ?
O4 Ca1 O1H 65.9(3) . . ?
O4 Ca1 O1H 137.1(4) 2_665 . ?
O1H Ca1 O1H 119.999(5) 2_665 . ?
O1H Ca1 O1H 120.000(9) 3_565 . ?
O2 Ca1 Cu2 104.0(3) . 2_665 ?
O2 Ca1 Cu2 80.3(3) 2_665 2_665 ?
O2 Ca1 Cu2 156.7(3) 3_565 2_665 ?
O4 Ca1 Cu2 106.2(4) 3_565 2_665 ?
O4 Ca1 Cu2 65.3(3) . 2_665 ?
O4 Ca1 Cu2 33.9(2) 2_665 2_665 ?
O1H Ca1 Cu2 33.1(3) 2_665 2_665 ?
O1H Ca1 Cu2 100.5(2) 3_565 2_665 ?
O1H Ca1 Cu2 130.7(2) . 2_665 ?
O2 Ca1 Cu2 80.3(3) . . ?
O2 Ca1 Cu2 156.7(3) 2_665 . ?
O2 Ca1 Cu2 104.0(3) 3_565 . ?
O4 Ca1 Cu2 65.3(3) 3_565 . ?
O4 Ca1 Cu2 33.9(2) . . ?
O4 Ca1 Cu2 106.2(4) 2_665 . ?
O1H Ca1 Cu2 100.5(2) 2_665 . ?
O1H Ca1 Cu2 130.7(2) 3_565 . ?
O1H Ca1 Cu2 33.1(3) . . ?
Cu2 Ca1 Cu2 99.16(15) 2_665 . ?
O2 Ca1 Cu2 156.7(3) . 3_565 ?
O2 Ca1 Cu2 104.0(3) 2_665 3_565 ?
O2 Ca1 Cu2 80.3(3) 3_565 3_565 ?
O4 Ca1 Cu2 33.9(2) 3_565 3_565 ?
O4 Ca1 Cu2 106.2(4) . 3_565 ?
O4 Ca1 Cu2 65.3(3) 2_665 3_565 ?
O1H Ca1 Cu2 130.7(2) 2_665 3_565 ?
O1H Ca1 Cu2 33.1(3) 3_565 3_565 ?
O1H Ca1 Cu2 100.5(2) . 3_565 ?
Cu2 Ca1 Cu2 99.16(15) 2_665 3_565 ?
Cu2 Ca1 Cu2 99.16(15) . 3_565 ?
Cu2 O1H Cu1 120.6(4) . . ?
Cu2 O1H Ca1 98.1(4) . . ?
Cu1 O1H Ca1 97.9(4) . . ?
C4 N2 C6 134.3(18) 4_675 . ?
C4 N2 Cu2 107.8(14) 4_675 . ?
C6 N2 Cu2 117.4(12) . . ?
C3 N1 C2 115.9(16) . . ?
C3 N1 Cu1 124.0(14) . . ?
C2 N1 Cu1 119.9(13) . . ?
C4 O1 Cu1 110.1(10) . . ?
C1 O2 Cu1 116.2(11) . . ?
C1 O2 Ca1 139.5(12) . . ?
Cu1 O2 Ca1 102.4(5) . . ?
C1 O3 Cu1 116.1(13) 3_565 . ?
C5 O4 Cu2 113.5(11) . . ?
C5 O4 Ca1 145.2(10) . . ?
Cu2 O4 Ca1 100.9(5) . . ?
C5 O5 Cu2 126.5(10) 3_565 . ?
C3 O6 Cu2 105.7(11) 4_675 . ?
O2 C1 O3 131.4(19) . 2_665 ?
O2 C1 C2 119.2(17) . . ?
O3 C1 C2 106.5(16) 2_665 . ?
C7 C2 N1 105.7(15) . . ?
C7 C2 C1 97.1(15) . . ?
N1 C2 C1 97.8(15) . . ?
O6 C3 N1 132.0(18) 4_674 . ?
O6 C3 C4 119.6(13) 4_674 . ?
N1 C3 C4 107.3(13) . . ?
N2 C4 O1 123.7(18) 4_674 . ?
N2 C4 C3 119.9(14) 4_674 . ?
O1 C4 C3 115.6(12) . . ?
O5 C5 O4 116.9(15) 2_665 . ?
O5 C5 C6 125.4(14) 2_665 . ?
O4 C5 C6 117.4(16) . . ?
C5 C6 N2 111.0(16) . . ?
C5 C6 C11 111.1(18) . . ?
N2 C6 C11 117.2(17) . . ?
C8 C7 C2 132.7(9) . . ?
C10 C8 C7 126.6 . . ?
C10 C8 C9 96.4 . . ?
C7 C8 C9 131.4 . . ?
C8 C9 C8 117.5 . 2_665 ?
C8 C9 C8 117.5 . 3_565 ?
C8 C9 C8 117.5 2_665 3_565 ?
C6 C11 C12 105(2) . . ?
C14 C12 C13 94(3) . . ?
C14 C12 C11 94(2) . . ?
C13 C12 C11 97(4) . . ?

_refine_diff_density_max         0.835
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.161

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.029 962 630 ' '
_platon_squeeze_details          
;
;

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: slow diffusion of 1:1 H2O:CH3OH solutions '
_exptl_crystal_preparation       ', porous'
