# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_X6_0m
_database_code_depnum_ccdc_archive 'CCDC 2122007'
loop_
_audit_author_name
_audit_author_address
'Donatella Armentano'
;University of Calabria
Italy
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_X6_0m               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Expected disorder in large pores. In this structure terminal 
methyl group of methionine residue are highly dynamic fragments, 
considering they point within very large pores
;
_vrf_PLAT043_X6_0m               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      61.18 Check 
RESPONSE: Solvent molecules were not found from Fourier maps but they were
added in the final formula as detected by TGA analysis, to have a correct
value on density and related parameters
;
_vrf_PLAT201_X6_0m               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          7 Report
RESPONSE: Due to disorder / not good anisotropic correction, then restrained 
as isotropic. They are atoms belonging to methionine 
residue which are highly dynamic fragments, considering they
point within very large pores
;
_vrf_PLAT220_X6_0m               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: thermal disorder
;
_vrf_PLAT242_X6_0m               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C2S Check 
RESPONSE: thermal Disorder of methionine moieties
;
_vrf_PLAT306_X6_0m               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: It is a detected solvent molecule surrounded by other 
not detected molecules, as normally is observedin porous crystals.  
;
_vrf_PLAT315_X6_0m               
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C1V Check 
RESPONSE: H atoms on guest molecules were neither found nor calculated
;
_vrf_PLAT341_X6_0m               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0625 Ang.  
RESPONSE: Due to disorder expected in porous crystals
;
_vrf_PLAT412_X6_0m               
;
PROBLEM: Short Intra XH3 .. XHn     H2SA     ..H3SB     .       1.70 Ang.  
RESPONSE: acceptable for dynamical disorder of terminal chains
;
_vrf_PLAT987_X6_0m               
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: positional disorder/significant anomalous scatterers
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H77 Ca Cu6 N6 O33 S6 V'
_chemical_formula_weight         1846.70

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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   17.8884(17)
_cell_length_b                   17.8884(17)
_cell_length_c                   12.8853(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3570.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    4032
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      22.8

_exptl_crystal_description       prism
_exptl_crystal_colour            green-blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             1884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.211
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41658
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         26.175
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4766
_reflns_number_gt                2967
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1383P)²+13.2742P] 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 
;
 Flack x determined using 1060 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.20(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4766
_refine_ls_number_parameters     226
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2493
_refine_ls_wR_factor_gt          0.2076
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.029
_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
Cu1 Cu 1.41900(17) 1.55565(16) 3.25184(17) 0.0301(9) Uani 1 1 d . . . . .
Cu2 Cu 1.44740(16) 1.86306(17) 2.99087(17) 0.0263(8) Uani 1 1 d . . . . .
Ca1 Ca 1.333333 1.666667 3.1218(8) 0.0171(8) Uani 1 3 d S T P . .
N1 N 1.5005(14) 1.5979(13) 3.3559(15) 0.032(5) Uani 1 1 d . U . . .
N2 N 1.4024(15) 1.9063(15) 2.8770(17) 0.041(5) Uani 1 1 d . U . . .
O1H O 1.3572(5) 1.5339(5) 3.1215(15) 0.0263(17) Uani 1 1 d . . . . .
O1 O 1.4289(11) 1.4474(12) 3.2644(13) 0.045(5) Uani 1 1 d . . . . .
O2 O 1.4401(10) 1.6738(9) 3.2546(13) 0.031(4) Uani 1 1 d . U . . .
O3 O 1.5552(9) 1.9785(8) 2.9706(12) 0.029(4) Uani 1 1 d . U . . .
O4 O 1.3232(9) 1.7597(9) 2.9875(14) 0.029(3) Uani 1 1 d . U . . .
O5 O 1.1977(12) 1.7149(11) 2.9082(14) 0.049(5) Uani 1 1 d . U . . .
O6 O 1.5015(11) 1.7985(11) 3.3478(14) 0.040(4) Uani 1 1 d . U . . .
C1 C 1.5451(13) 1.6935(13) 3.383(2) 0.042(5) Uani 1 1 d D U . . .
H1A H 1.533283 1.694974 3.458733 0.050 Uiso 1 1 calc R U . . .
C2 C 1.4920(16) 1.7225(16) 3.331(2) 0.038(5) Uani 1 1 d . U . . .
C3 C 1.2761(15) 1.7659(17) 2.9231(18) 0.036(5) Uani 1 1 d . U . . .
C4 C 1.3184(15) 1.8459(15) 2.8391(17) 0.044(6) Uani 1 1 d D U . . .
H4A H 1.284837 1.876078 2.851412 0.053 Uiso 1 1 calc R U . . .
C5 C 1.4562(17) 1.9731(15) 2.8426(19) 0.029(4) Uani 1 1 d . U . . .
C6 C 1.5446(17) 2.0146(15) 2.8995(19) 0.032(5) Uani 1 1 d . U . . .
C1S C 1.6394(12) 1.7462(13) 3.374(3) 0.111(14) Uani 1 1 d D . . . .
H1SA H 1.666586 1.725932 3.424762 0.133 Uiso 1 1 calc R U . . .
H1SB H 1.657393 1.806882 3.390328 0.133 Uiso 1 1 calc R U . . .
C2S C 1.672(4) 1.742(5) 3.264(4) 0.24(3) Uiso 1 1 d D . . . .
H2SA H 1.663983 1.683569 3.256599 0.283 Uiso 1 1 calc R U . . .
H2SB H 1.735580 1.782205 3.265353 0.283 Uiso 1 1 calc R U . . .
C3S C 1.596(3) 1.647(2) 3.133(5) 0.176(16) Uiso 1 1 d D . . . .
H3SA H 1.565187 1.624141 3.067201 0.264 Uiso 1 1 calc R U . . .
H3SB H 1.645399 1.638002 3.136466 0.264 Uiso 1 1 calc R U . . .
H3SC H 1.556870 1.617914 3.190963 0.264 Uiso 1 1 calc R U . . .
C4S C 1.306(2) 1.826(2) 2.7294(19) 0.115(11) Uiso 1 1 d D . . . .
H4SA H 1.306559 1.771467 2.720000 0.138 Uiso 1 1 calc R U . . .
H4SB H 1.357954 1.871555 2.693800 0.138 Uiso 1 1 calc R U . . .
C5S C 1.224(4) 1.816(4) 2.666(4) 0.36(3) Uiso 1 1 d D . . . .
H5SA H 1.173366 1.757388 2.675377 0.434 Uiso 1 1 calc R U . . .
H5SB H 1.237010 1.825679 2.590708 0.434 Uiso 1 1 calc R U . . .
C6S C 1.302(4) 1.983(4) 2.657(5) 0.36(3) Uiso 1 1 d D . . . .
H6SA H 1.309077 2.040484 2.671367 0.542 Uiso 1 1 calc R U . . .
H6SB H 1.350988 1.980204 2.684308 0.542 Uiso 1 1 calc R U . . .
H6SC H 1.298097 1.974049 2.581410 0.542 Uiso 1 1 calc R U . . .
S2 S 1.200(4) 1.899(4) 2.719(5) 0.66(3) Uiso 1 1 d D . . . .
S1 S 1.635(4) 1.765(3) 3.140(5) 0.66(3) Uiso 1 1 d D . . . .
O1V O 1.221(7) 2.020(16) 2.884(15) 0.66(6) Uiso 0.3333 1 d D . P . .
O2V O 1.050(10) 1.972(13) 2.823(9) 0.66(6) Uiso 0.3333 1 d D . P . .
O3V O 1.082(15) 1.953(18) 3.028(9) 0.66(6) Uiso 0.3333 1 d D . P . .
V1 V 1.128(7) 1.937(8) 2.892(9) 0.66(6) Uiso 0.3333 1 d D . P . .
C1V C 1.000000 2.000000 3.146(10) 0.66(6) Uiso 1 3 d DS . P . .
C2V C 1.031(6) 1.982(7) 3.047(10) 0.66(6) Uiso 0.3333 1 d D . P . .
C3V C 1.000000 2.000000 2.961(10) 0.66(6) Uiso 1 3 d DS . P . .
C4V C 1.000000 2.000000 2.856(10) 0.66(6) Uiso 1 3 d DS . P . .
C5V C 0.954(11) 2.027(13) 2.784(12) 0.66(6) Uiso 0.3333 1 d D . P . .
O1W O 0.641(2) 1.401(2) 3.072(2) 0.183(13) Uiso 1 1 d . . . . .
O2W O 1.249(4) 2.018(5) 3.067(6) 0.37(3) Uiso 1 1 d . . . . .
O3W O 1.028(6) 1.866(6) 2.724(7) 0.17(3) Uiso 0.3333 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
Cu1 N1 1.842(18) . ?
Cu1 O1H 1.940(18) . ?
Cu1 O2 1.953(13) . ?
Cu1 O1 2.037(17) . ?
Cu1 O6 2.259(18) 3_685 ?
Cu1 Ca1 3.485(6) . ?
Cu2 O1H 1.921(18) 2_875 ?
Cu2 N2 2.01(2) . ?
Cu2 O3 2.017(14) . ?
Cu2 O4 2.061(15) . ?
Cu2 O5 2.288(17) 3_685 ?
Cu2 Ca1 3.490(6) . ?
Ca1 O4 2.470(17) . ?
Ca1 O4 2.470(17) 2_875 ?
Ca1 O4 2.470(17) 3_685 ?
Ca1 O2 2.519(17) 2_875 ?
Ca1 O2 2.519(17) 3_685 ?
Ca1 O2 2.519(17) . ?
Ca1 O1H 2.614(7) 3_685 ?
Ca1 O1H 2.614(8) 2_875 ?
Ca1 O1H 2.614(7) . ?
N1 C6 1.42(3) 6_755 ?
N1 C1 1.52(3) . ?
N2 C5 1.18(3) . ?
N2 C4 1.43(3) . ?
O1 C5 1.35(3) 6_755 ?
O2 C2 1.33(3) . ?
O3 C6 1.19(3) . ?
O4 C3 1.23(3) . ?
O5 C3 1.25(3) . ?
O6 C2 1.30(3) . ?
C1 C2 1.46(3) . ?
C1 C1S 1.469(14) . ?
C3 C4 1.65(3) . ?
C4 C4S 1.447(14) . ?
C5 C6 1.554(19) . ?
C1S C2S 1.55(3) . ?
C2S S1 1.855(14) . ?
C3S S1 1.856(14) . ?
C4S C5S 1.61(3) . ?
C5S S2 1.858(14) . ?
C6S S2 1.864(15) . ?
S2 V1 2.83(10) . ?
O1V V1 1.60(3) . ?
O2V C5V 1.31(16) 2_885 ?
O2V C4V 1.30(3) . ?
O2V C5V 1.27(16) 3_585 ?
O2V V1 2.00(3) . ?
O3V C2V 1.27(3) . ?
O3V V1 2.01(3) . ?
V1 O3W 2.69(14) . ?
C1V C2V 1.50(3) 3_585 ?
C1V C2V 1.50(3) 2_885 ?
C1V C2V 1.50(3) . ?
C2V C2V 1.34(8) 3_585 ?
C2V C2V 1.34(8) 2_885 ?
C2V C3V 1.36(3) . ?
C3V C4V 1.35(2) . ?
C4V C5V 1.47(3) 2_885 ?
C4V C5V 1.47(3) 3_585 ?
C4V C5V 1.47(3) . ?
C5V C5V 1.97(13) 3_585 ?
C5V C5V 1.97(12) 2_885 ?

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 165.3(8) . . ?
N1 Cu1 O2 81.8(8) . . ?
O1H Cu1 O2 90.8(5) . . ?
N1 Cu1 O1 84.5(8) . . ?
O1H Cu1 O1 101.0(5) . . ?
O2 Cu1 O1 165.0(7) . . ?
N1 Cu1 O6 100.0(9) . 3_685 ?
O1H Cu1 O6 93.3(6) . 3_685 ?
O2 Cu1 O6 95.7(7) . 3_685 ?
O1 Cu1 O6 92.8(7) . 3_685 ?
N1 Cu1 Ca1 126.8(6) . . ?
O1H Cu1 Ca1 47.8(3) . . ?
O2 Cu1 Ca1 45.1(5) . . ?
O1 Cu1 Ca1 148.4(5) . . ?
O6 Cu1 Ca1 85.4(4) 3_685 . ?
O1H Cu2 N2 164.1(8) 2_875 . ?
O1H Cu2 O3 103.8(5) 2_875 . ?
N2 Cu2 O3 82.7(8) . . ?
O1H Cu2 O4 89.7(6) 2_875 . ?
N2 Cu2 O4 82.5(9) . . ?
O3 Cu2 O4 164.9(6) . . ?
O1H Cu2 O5 89.7(6) 2_875 3_685 ?
N2 Cu2 O5 105.2(8) . 3_685 ?
O3 Cu2 O5 87.5(7) . 3_685 ?
O4 Cu2 O5 99.4(7) . 3_685 ?
O1H Cu2 Ca1 47.6(3) 2_875 . ?
N2 Cu2 Ca1 126.6(7) . . ?
O3 Cu2 Ca1 150.6(5) . . ?
O4 Cu2 Ca1 44.1(4) . . ?
O5 Cu2 Ca1 86.0(5) 3_685 . ?
O4 Ca1 O4 76.3(6) . 2_875 ?
O4 Ca1 O4 76.3(6) . 3_685 ?
O4 Ca1 O4 76.3(6) 2_875 3_685 ?
O4 Ca1 O2 87.3(3) . 2_875 ?
O4 Ca1 O2 138.7(6) 2_875 2_875 ?
O4 Ca1 O2 136.4(6) 3_685 2_875 ?
O4 Ca1 O2 136.4(5) . 3_685 ?
O4 Ca1 O2 87.3(3) 2_875 3_685 ?
O4 Ca1 O2 138.7(6) 3_685 3_685 ?
O2 Ca1 O2 78.9(6) 2_875 3_685 ?
O4 Ca1 O2 138.7(6) . . ?
O4 Ca1 O2 136.4(5) 2_875 . ?
O4 Ca1 O2 87.3(3) 3_685 . ?
O2 Ca1 O2 78.9(6) 2_875 . ?
O2 Ca1 O2 78.9(6) 3_685 . ?
O4 Ca1 O1H 71.1(5) . 3_685 ?
O4 Ca1 O1H 67.1(5) 2_875 3_685 ?
O4 Ca1 O1H 135.4(7) 3_685 3_685 ?
O2 Ca1 O1H 71.8(5) 2_875 3_685 ?
O2 Ca1 O1H 65.4(5) 3_685 3_685 ?
O2 Ca1 O1H 137.1(7) . 3_685 ?
O4 Ca1 O1H 67.1(5) . 2_875 ?
O4 Ca1 O1H 135.4(7) 2_875 2_875 ?
O4 Ca1 O1H 71.1(5) 3_685 2_875 ?
O2 Ca1 O1H 65.4(5) 2_875 2_875 ?
O2 Ca1 O1H 137.1(7) 3_685 2_875 ?
O2 Ca1 O1H 71.8(5) . 2_875 ?
O1H Ca1 O1H 120.003(16) 3_685 2_875 ?
O4 Ca1 O1H 135.4(7) . . ?
O4 Ca1 O1H 71.1(5) 2_875 . ?
O4 Ca1 O1H 67.1(5) 3_685 . ?
O2 Ca1 O1H 137.1(7) 2_875 . ?
O2 Ca1 O1H 71.8(5) 3_685 . ?
O2 Ca1 O1H 65.4(5) . . ?
O1H Ca1 O1H 120.00(3) 3_685 . ?
O1H Ca1 O1H 120.00(2) 2_875 . ?
O4 Ca1 Cu1 103.6(3) . 3_685 ?
O4 Ca1 Cu1 81.6(4) 2_875 3_685 ?
O4 Ca1 Cu1 157.3(4) 3_685 3_685 ?
O2 Ca1 Cu1 65.6(3) 2_875 3_685 ?
O2 Ca1 Cu1 33.3(3) 3_685 3_685 ?
O2 Ca1 Cu1 105.6(5) . 3_685 ?
O1H Ca1 Cu1 33.4(4) 3_685 3_685 ?
O1H Ca1 Cu1 130.4(4) 2_875 3_685 ?
O1H Ca1 Cu1 100.9(3) . 3_685 ?
O4 Ca1 Cu1 81.6(4) . 2_875 ?
O4 Ca1 Cu1 157.3(4) 2_875 2_875 ?
O4 Ca1 Cu1 103.6(4) 3_685 2_875 ?
O2 Ca1 Cu1 33.3(3) 2_875 2_875 ?
O2 Ca1 Cu1 105.6(5) 3_685 2_875 ?
O2 Ca1 Cu1 65.6(3) . 2_875 ?
O1H Ca1 Cu1 100.9(3) 3_685 2_875 ?
O1H Ca1 Cu1 33.4(4) 2_875 2_875 ?
O1H Ca1 Cu1 130.4(4) . 2_875 ?
Cu1 Ca1 Cu1 98.8(2) 3_685 2_875 ?
O4 Ca1 Cu1 157.3(4) . . ?
O4 Ca1 Cu1 103.6(3) 2_875 . ?
O4 Ca1 Cu1 81.6(4) 3_685 . ?
O2 Ca1 Cu1 105.6(5) 2_875 . ?
O2 Ca1 Cu1 65.6(3) 3_685 . ?
O2 Ca1 Cu1 33.3(3) . . ?
O1H Ca1 Cu1 130.4(4) 3_685 . ?
O1H Ca1 Cu1 100.9(3) 2_875 . ?
O1H Ca1 Cu1 33.4(4) . . ?
Cu1 Ca1 Cu1 98.8(2) 3_685 . ?
Cu1 Ca1 Cu1 98.8(2) 2_875 . ?
C6 N1 C1 120.2(19) 6_755 . ?
C6 N1 Cu1 119.8(17) 6_755 . ?
C1 N1 Cu1 119.4(14) . . ?
C5 N2 C4 131(2) . . ?
C5 N2 Cu2 112(2) . . ?
C4 N2 Cu2 115.6(16) . . ?
Cu1 O1H Cu2 121.2(4) . 3_685 ?
Cu1 O1H Ca1 98.8(5) . . ?
Cu2 O1H Ca1 99.5(6) 3_685 . ?
C5 O1 Cu1 110.3(15) 6_755 . ?
C2 O2 Cu1 114.5(14) . . ?
C2 O2 Ca1 142.8(13) . . ?
Cu1 O2 Ca1 101.6(6) . . ?
C6 O3 Cu2 109.0(16) . . ?
C3 O4 Cu2 114.5(15) . . ?
C3 O4 Ca1 145.0(15) . . ?
Cu2 O4 Ca1 100.4(6) . . ?
C3 O5 Cu2 117.5(15) . 2_875 ?
C2 O6 Cu1 126.1(15) . 2_875 ?
C2 C1 N1 103.0(17) . . ?
C2 C1 C1S 118(2) . . ?
N1 C1 C1S 119(2) . . ?
O6 C2 C1 122(2) . . ?
O6 C2 O2 119(2) . . ?
C1 C2 O2 118(2) . . ?
O4 C3 O5 128(2) . . ?
O4 C3 C4 119(2) . . ?
O5 C3 C4 113.2(19) . . ?
C4S C4 N2 120(2) . . ?
C4S C4 C3 119(2) . . ?
N2 C4 C3 106.6(18) . . ?
N2 C5 O1 127(3) . 5_574 ?
N2 C5 C6 115.2(18) . . ?
O1 C5 C6 117.4(17) 5_574 . ?
O3 C6 N1 132(2) . 5_574 ?
O3 C6 C5 120.3(17) . . ?
N1 C6 C5 107.8(17) 5_574 . ?
C1 C1S C2S 113(3) . . ?
C1S C2S S1 126(5) . . ?
C4 C4S C5S 123(2) . . ?
C4S C5S S2 106(3) . . ?
C5S S2 C6S 89(2) . . ?
C5S S2 V1 143(4) . . ?
C6S S2 V1 121(5) . . ?
C2S S1 C3S 77(3) . . ?
C5V O2V C4V 69(5) 2_885 . ?
C5V O2V C5V 100(10) 2_885 3_585 ?
C4V O2V C5V 70(5) . 3_585 ?
C5V O2V V1 132(10) 2_885 . ?
C4V O2V V1 134(3) . . ?
C5V O2V V1 127(10) 3_585 . ?
C2V O3V V1 131(3) . . ?
O1V V1 O2V 104(2) . . ?
O1V V1 O3V 104(2) . . ?
O2V V1 O3V 86.9(16) . . ?
O1V V1 O3W 122(6) . . ?
O2V V1 O3W 52(5) . . ?
O3V V1 O3W 123(7) . . ?
O1V V1 S2 77(10) . . ?
O2V V1 S2 101(3) . . ?
O3V V1 S2 171(4) . . ?
O3W V1 S2 62(3) . . ?
C2V C1V C2V 53(3) 3_585 2_885 ?
C2V C1V C2V 53(3) 3_585 . ?
C2V C1V C2V 53(3) 2_885 . ?
O3V C2V C2V 148(6) . 3_585 ?
O3V C2V C2V 148(6) . 2_885 ?
C2V C2V C2V 60.00(5) 3_585 2_885 ?
O3V C2V C3V 114(4) . . ?
C2V C2V C3V 60.3(17) 3_585 . ?
C2V C2V C3V 60.3(17) 2_885 . ?
O3V C2V C1V 132(4) . . ?
C2V C2V C1V 63.3(16) 3_585 . ?
C2V C2V C1V 63.3(16) 2_885 . ?
C3V C2V C1V 114(4) . . ?
C4V C3V C2V 145(2) . . ?
C4V C3V C2V 145(2) . 2_885 ?
C2V C3V C2V 59(3) . 2_885 ?
C4V C3V C2V 145(2) . 3_585 ?
C2V C3V C2V 59(3) . 3_585 ?
C2V C3V C2V 59(3) 2_885 3_585 ?
O2V C4V O2V 110(3) 3_585 2_885 ?
O2V C4V O2V 110(3) 3_585 . ?
O2V C4V O2V 110(3) 2_885 . ?
O2V C4V C3V 109(3) 3_585 . ?
O2V C4V C3V 109(3) 2_885 . ?
O2V C4V C3V 109(3) . . ?
O2V C4V C5V 54(7) 3_585 2_885 ?
O2V C4V C5V 122(4) 2_885 2_885 ?
O2V C4V C5V 56(7) . 2_885 ?
C3V C4V C5V 129(4) . 2_885 ?
O2V C4V C5V 122(4) 3_585 3_585 ?
O2V C4V C5V 56(7) 2_885 3_585 ?
O2V C4V C5V 54(7) . 3_585 ?
C3V C4V C5V 129(5) . 3_585 ?
C5V C4V C5V 84(6) 2_885 3_585 ?
O2V C4V C5V 56(7) 3_585 . ?
O2V C4V C5V 54(7) 2_885 . ?
O2V C4V C5V 122(4) . . ?
C3V C4V C5V 129(4) . . ?
C5V C4V C5V 84(6) 2_885 . ?
C5V C4V C5V 84(6) 3_585 . ?
O2V C5V C4V 55(3) 3_585 . ?
O2V C5V O2V 111(3) 3_585 2_885 ?
C4V C5V O2V 56(3) . 2_885 ?
O2V C5V C5V 93(6) 3_585 3_585 ?
C4V C5V C5V 48(3) . 3_585 ?
O2V C5V C5V 41(8) 2_885 3_585 ?
O2V C5V C5V 39(8) 3_585 2_885 ?
C4V C5V C5V 48(3) . 2_885 ?
O2V C5V C5V 94(6) 2_885 2_885 ?
C5V C5V C5V 60.00(6) 3_585 2_885 ?

_refine_diff_density_max         1.441
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.176


_exptl_crystal_recrystallization_method 
'Single crystal to single crystal process'
