# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_CuSrMecys_Amph
_database_code_depnum_ccdc_archive 'CCDC 2415524'
loop_
_audit_author_name
_audit_author_address
'Donatella Armentano'
;University of Calabria
Italy
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_CuSrMecys_Amph      
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: unresolved dynamic disorder
;
_vrf_PLAT242_CuSrMecys_Amph      
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C3S Check 
RESPONSE: unresolved dynamic disorder
;
_vrf_PLAT043_CuSrMecys_Amph      
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      82.94 Check 
RESPONSE: Hydrogen atoms and lattice water molecules were not found but 
they have been added to the unit
;
_vrf_PLAT201_CuSrMecys_Amph      
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          7 Report
RESPONSE: unresolved dynamic disorder
;
_vrf_PLAT220_CuSrMecys_Amph      
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: unresolved dynamic disorder
;
_vrf_PLAT306_CuSrMecys_Amph      
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W Check 
RESPONSE: Hydrogen atoms for water detected molecules were neither found nor 
calculated normal in a so porous structure
;
_vrf_PLAT341_CuSrMecys_Amph      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.044 Ang.  
RESPONSE: Due to low-resolution of diffraction from the porous crystal
;
_vrf_PLAT601_CuSrMecys_Amph      
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=        105 Ang**3
RESPONSE: expected in porous crystal
;
_vrf_PLAT987_CuSrMecys_Amph      
;
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-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H65 Cu6 N7 O27 S6 Sr'
_chemical_formula_weight         1725.20

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'
S S 0.1246 0.1234 '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'
Sr Sr -1.5307 3.2498 '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                   18.1039(12)
_cell_length_b                   18.1039(12)
_cell_length_c                   12.9220(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3667.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6651
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      20.2

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.671
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            85766
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_av_R_equivalents  0.1738
_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       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         26.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5015
_reflns_number_gt                3002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_max     0.985
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.1564P)²+17.9964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1083 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.37(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5015
_refine_ls_number_parameters     181
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2774
_refine_ls_wR_factor_gt          0.2306
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      27.196
_refine_ls_shift/su_max          0.002
_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
Sr1 Sr 0.666667 0.333333 0.3023(16) 0.0295(5) Uani 1 3 d S T P . .
Cu1 Cu 0.8648(2) 0.4198(2) 0.1712(16) 0.0432(10) Uani 1 1 d D . . . .
Cu2 Cu 0.8656(2) 0.4216(2) 0.4320(16) 0.0497(12) Uani 1 1 d D . . . .
O1H O 0.8279(5) 0.3611(5) 0.303(2) 0.036(2) Uani 1 1 d . . . . .
O1 O 0.7655(11) 0.4389(13) 0.163(2) 0.053(5) Uani 1 1 d . U . . .
O2 O 0.9782(12) 0.4221(13) 0.152(2) 0.058(6) Uani 1 1 d . U . . .
O3 O 0.7177(14) 0.5274(12) 0.0888(18) 0.090(8) Uani 1 1 d D U . . .
O4 O 0.7681(11) 0.4442(12) 0.438(2) 0.045(5) Uani 1 1 d . U . . .
O5 O 0.9777(11) 0.4263(13) 0.451(2) 0.052(6) Uani 1 1 d . U . . .
O6 O 0.7090(11) 0.5014(10) 0.534(2) 0.043(3) Uani 1 1 d . U . . .
N1 N 0.9053(14) 0.5024(15) 0.063(2) 0.050(6) Uani 1 1 d . U . . .
N2 N 0.9054(14) 0.5016(18) 0.544(3) 0.067(8) Uani 1 1 d . U . . .
C1 C 0.7698(18) 0.492(2) 0.090(3) 0.053(6) Uani 1 1 d . U . . .
C2 C 0.8464(17) 0.5314(17) 0.028(3) 0.061(7) Uani 1 1 d D U . . .
C3 C 1.0218(17) 0.473(2) 0.077(3) 0.048(7) Uani 1 1 d . U . . .
C4 C 0.7707(18) 0.4923(19) 0.507(3) 0.048(6) Uani 1 1 d . U . . .
C5 C 0.8604(18) 0.5489(14) 0.571(3) 0.081(9) Uani 1 1 d D U . . .
C6 C 1.0170(16) 0.4798(16) 0.523(3) 0.039(6) Uani 1 1 d . U . . .
C1S C 0.832(2) 0.531(2) -0.087(3) 0.113(11) Uiso 1 1 d D . . . .
C2S C 0.776(5) 0.448(4) -0.273(5) 0.23(3) Uiso 1 1 d D . . . .
S1 S 0.798(3) 0.425(2) -0.141(4) 0.45(2) Uiso 1 1 d D . . . .
C3S C 0.898249 0.649150 0.565577 0.124 Uiso 1 1 d D . . . .
C4S C 0.943185 0.769051 0.435309 0.360 Uiso 1 1 d D U . . .
S2 S 0.862792 0.648421 0.433700 0.579 Uiso 1 1 d D U . . .
O1W O 0.948(2) 0.566(3) 0.302(7) 0.242(14) Uiso 1 1 d . . . . .
O2W O 0.785(3) 0.573(3) -0.119(4) 0.106(13) Uiso 0.5 1 d . . P . .
O3W O 0.701(4) 0.609(4) 0.712(4) 0.30(2) Uiso 1 1 d . . . . .
C1PH C 0.699012 0.618249 0.331915 0.697 Uiso 0.3333 1 d D U P . .
C2PH C 0.759116 0.702466 0.354150 0.204 Uiso 0.3333 1 d D U P . .
C3PH C 0.792419 0.762374 0.274995 0.359 Uiso 0.3333 1 d D U P . .
C4PH C 0.765618 0.738066 0.173605 0.360 Uiso 0.3333 1 d . U P . .
C5PH C 0.705514 0.653850 0.151369 0.076 Uiso 0.3333 1 d D U P . .
C6PH C 0.672211 0.593941 0.230523 0.336 Uiso 0.3333 1 d D U P . .
N1PH N 0.871902 0.846159 0.529565 0.439 Uiso 0.3333 1 d D U P . .
C7PH C 0.774096 0.718462 0.478067 0.439 Uiso 0.3333 1 d D U P . .
C8PH C 0.806207 0.764000 0.584460 0.439 Uiso 0.3333 1 d D U P . .
C9PH C 0.754547 0.731749 0.690258 0.439 Uiso 0.3333 1 d D U 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
Sr1 O1 2.580(19) 2_655 ?
Sr1 O1 2.580(19) . ?
Sr1 O1 2.580(19) 3_665 ?
Sr1 O4 2.605(19) 3_665 ?
Sr1 O4 2.605(19) 2_655 ?
Sr1 O4 2.605(19) . ?
Sr1 O1H 2.702(8) 3_665 ?
Sr1 O1H 2.702(8) 2_655 ?
Sr1 O1H 2.702(8) . ?
Sr1 Cu2 3.546(5) 3_665 ?
Sr1 Cu2 3.546(5) . ?
Sr1 Cu2 3.546(5) 2_655 ?
Cu1 O1H 1.94(2) . ?
Cu1 N1 1.91(2) . ?
Cu1 O1 1.997(17) . ?
Cu1 O2 2.05(2) . ?
Cu1 C6PH 2.477(7) 3_665 ?
Cu2 N2 1.91(3) . ?
Cu2 O1H 1.92(2) . ?
Cu2 O5 2.005(18) . ?
Cu2 O4 2.002(15) . ?
Cu2 O6 2.436(17) 3_665 ?
O1 C1 1.32(4) . ?
O2 C3 1.30(3) . ?
O2 C6PH 1.80(2) 3_665 ?
O3 C1 1.38(4) . ?
O4 C4 1.23(3) . ?
O5 C6 1.27(3) . ?
O6 C4 1.26(3) . ?
N1 C6 1.38(3) 4_764 ?
N1 C2 1.48(3) . ?
N2 C3 1.24(3) 4_765 ?
N2 C5 1.49(3) . ?
C1 C2 1.45(4) . ?
C2 C1S 1.51(2) . ?
C3 C6 1.51(2) 4_764 ?
C4 C5 1.64(4) . ?
C5 C3S 1.59(2) . ?
C1S O2W 1.45(5) . ?
C1S S1 1.83(2) . ?
C2S S1 1.85(3) . ?
C3S S2 1.8187 . ?
C4S S2 1.9260 . ?
C1PH C2PH 1.3900 . ?
C1PH C6PH 1.3900 . ?
C2PH C3PH 1.3900 . ?
C2PH C7PH 1.6257 . ?
C3PH C4PH 1.3900 . ?
C4PH C5PH 1.3900 . ?
C5PH C6PH 1.3900 . ?
N1PH C8PH 1.5366 . ?
C7PH C8PH 1.5583 . ?
C8PH C9PH 1.5933 . ?

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
O1 Sr1 O1 76.9(7) 2_655 . ?
O1 Sr1 O1 76.9(7) 2_655 3_665 ?
O1 Sr1 O1 76.9(7) . 3_665 ?
O1 Sr1 O4 138.0(6) 2_655 3_665 ?
O1 Sr1 O4 136.4(7) . 3_665 ?
O1 Sr1 O4 86.4(3) 3_665 3_665 ?
O1 Sr1 O4 86.4(3) 2_655 2_655 ?
O1 Sr1 O4 138.0(6) . 2_655 ?
O1 Sr1 O4 136.4(7) 3_665 2_655 ?
O4 Sr1 O4 79.7(7) 3_665 2_655 ?
O1 Sr1 O4 136.4(7) 2_655 . ?
O1 Sr1 O4 86.4(3) . . ?
O1 Sr1 O4 138.0(6) 3_665 . ?
O4 Sr1 O4 79.7(7) 3_665 . ?
O4 Sr1 O4 79.7(7) 2_655 . ?
O1 Sr1 O1H 73.1(5) 2_655 3_665 ?
O1 Sr1 O1H 135.7(7) . 3_665 ?
O1 Sr1 O1H 65.1(6) 3_665 3_665 ?
O4 Sr1 O1H 64.9(5) 3_665 3_665 ?
O4 Sr1 O1H 71.6(5) 2_655 3_665 ?
O4 Sr1 O1H 137.3(7) . 3_665 ?
O1 Sr1 O1H 65.1(6) 2_655 2_655 ?
O1 Sr1 O1H 73.1(5) . 2_655 ?
O1 Sr1 O1H 135.7(7) 3_665 2_655 ?
O4 Sr1 O1H 137.3(7) 3_665 2_655 ?
O4 Sr1 O1H 64.9(5) 2_655 2_655 ?
O4 Sr1 O1H 71.6(5) . 2_655 ?
O1H Sr1 O1H 119.999(7) 3_665 2_655 ?
O1 Sr1 O1H 135.7(7) 2_655 . ?
O1 Sr1 O1H 65.1(6) . . ?
O1 Sr1 O1H 73.1(5) 3_665 . ?
O4 Sr1 O1H 71.6(5) 3_665 . ?
O4 Sr1 O1H 137.3(7) 2_655 . ?
O4 Sr1 O1H 64.9(5) . . ?
O1H Sr1 O1H 119.999(5) 3_665 . ?
O1H Sr1 O1H 120.000(9) 2_655 . ?
O1 Sr1 Cu2 104.6(4) 2_655 3_665 ?
O1 Sr1 Cu2 155.7(5) . 3_665 ?
O1 Sr1 Cu2 79.8(5) 3_665 3_665 ?
O4 Sr1 Cu2 33.8(3) 3_665 3_665 ?
O4 Sr1 Cu2 65.8(3) 2_655 3_665 ?
O4 Sr1 Cu2 106.7(5) . 3_665 ?
O1H Sr1 Cu2 32.5(4) 3_665 3_665 ?
O1H Sr1 Cu2 130.1(3) 2_655 3_665 ?
O1H Sr1 Cu2 101.4(3) . 3_665 ?
O1 Sr1 Cu2 155.7(5) 2_655 . ?
O1 Sr1 Cu2 79.8(5) . . ?
O1 Sr1 Cu2 104.6(4) 3_665 . ?
O4 Sr1 Cu2 65.8(4) 3_665 . ?
O4 Sr1 Cu2 106.7(5) 2_655 . ?
O4 Sr1 Cu2 33.8(3) . . ?
O1H Sr1 Cu2 130.1(3) 3_665 . ?
O1H Sr1 Cu2 101.4(3) 2_655 . ?
O1H Sr1 Cu2 32.5(4) . . ?
Cu2 Sr1 Cu2 99.49(15) 3_665 . ?
O1 Sr1 Cu2 79.8(4) 2_655 2_655 ?
O1 Sr1 Cu2 104.6(4) . 2_655 ?
O1 Sr1 Cu2 155.7(5) 3_665 2_655 ?
O4 Sr1 Cu2 106.7(5) 3_665 2_655 ?
O4 Sr1 Cu2 33.8(3) 2_655 2_655 ?
O4 Sr1 Cu2 65.8(3) . 2_655 ?
O1H Sr1 Cu2 101.4(3) 3_665 2_655 ?
O1H Sr1 Cu2 32.5(4) 2_655 2_655 ?
O1H Sr1 Cu2 130.1(3) . 2_655 ?
Cu2 Sr1 Cu2 99.49(15) 3_665 2_655 ?
Cu2 Sr1 Cu2 99.49(15) . 2_655 ?
O1H Cu1 N1 164.9(9) . . ?
O1H Cu1 O1 92.6(6) . . ?
N1 Cu1 O1 81.6(9) . . ?
O1H Cu1 O2 100.7(6) . . ?
N1 Cu1 O2 84.7(9) . . ?
O1 Cu1 O2 166.2(8) . . ?
O1H Cu1 C6PH 60.4(5) . 3_665 ?
N1 Cu1 C6PH 128.9(8) . 3_665 ?
O1 Cu1 C6PH 147.7(6) . 3_665 ?
O2 Cu1 C6PH 45.7(6) . 3_665 ?
O1H Cu1 Sr1 48.9(3) . . ?
N1 Cu1 Sr1 127.2(7) . . ?
O1 Cu1 Sr1 45.6(6) . . ?
O2 Cu1 Sr1 148.2(6) . . ?
C6PH Cu1 Sr1 103.0(3) 3_665 . ?
N2 Cu2 O1H 167.9(11) . . ?
N2 Cu2 O5 83.5(9) . . ?
O1H Cu2 O5 101.1(6) . . ?
N2 Cu2 O4 81.6(9) . . ?
O1H Cu2 O4 93.0(6) . . ?
O5 Cu2 O4 164.7(8) . . ?
N2 Cu2 O6 98.3(11) . 3_665 ?
O1H Cu2 O6 92.8(6) . 3_665 ?
O5 Cu2 O6 91.4(7) . 3_665 ?
O4 Cu2 O6 94.0(7) . 3_665 ?
N2 Cu2 Sr1 127.7(7) . . ?
O1H Cu2 Sr1 48.9(3) . . ?
O5 Cu2 Sr1 148.8(6) . . ?
O4 Cu2 Sr1 46.4(5) . . ?
O6 Cu2 Sr1 83.1(3) 3_665 . ?
Cu1 O1H Cu2 121.5(4) . . ?
Cu1 O1H Sr1 98.3(6) . . ?
Cu2 O1H Sr1 98.7(5) . . ?
C1 O1 Cu1 115.5(17) . . ?
C1 O1 Sr1 143.4(17) . . ?
Cu1 O1 Sr1 100.8(8) . . ?
C3 O2 C6PH 162(2) . 3_665 ?
C3 O2 Cu1 110.4(18) . . ?
C6PH O2 Cu1 79.9(7) 3_665 . ?
C4 O4 Cu2 116.6(17) . . ?
C4 O4 Sr1 142.7(17) . . ?
Cu2 O4 Sr1 99.8(7) . . ?
C6 O5 Cu2 106.8(17) . . ?
C4 O6 Cu2 122.2(16) . 2_655 ?
C6 N1 C2 130(2) 4_764 . ?
C6 N1 Cu1 114.0(19) 4_764 . ?
C2 N1 Cu1 116.1(17) . . ?
C3 N2 C5 120(3) 4_765 . ?
C3 N2 Cu2 118(2) 4_765 . ?
C5 N2 Cu2 120.2(19) . . ?
O3 C1 O1 123(3) . . ?
O3 C1 C2 118(3) . . ?
O1 C1 C2 117(3) . . ?
C1 C2 N1 110(2) . . ?
C1 C2 C1S 115(3) . . ?
N1 C2 C1S 117(3) . . ?
O2 C3 N2 132(3) . 4_764 ?
O2 C3 C6 117.2(19) . 4_764 ?
N2 C3 C6 110(2) 4_764 4_764 ?
O4 C4 O6 125(3) . . ?
O4 C4 C5 119(2) . . ?
O6 C4 C5 117(2) . . ?
N2 C5 C3S 127(2) . . ?
N2 C5 C4 100.3(19) . . ?
C3S C5 C4 115(2) . . ?
O5 C6 N1 125(3) . 4_765 ?
O5 C6 C3 121.6(18) . 4_765 ?
N1 C6 C3 113.7(19) 4_765 4_765 ?
C2 C1S O2W 115(3) . . ?
C2 C1S S1 110(3) . . ?
O2W C1S S1 118(3) . . ?
C1S S1 C2S 96(4) . . ?
C5 C3S S2 94.6(14) . . ?
C3S S2 C4S 85.3 . . ?
C2PH C1PH C6PH 120.0 . . ?
C3PH C2PH C1PH 120.0 . . ?
C3PH C2PH C7PH 128.1 . . ?
C1PH C2PH C7PH 111.6 . . ?
C4PH C3PH C2PH 120.0 . . ?
C3PH C4PH C5PH 120.0 . . ?
C4PH C5PH C6PH 120.0 . . ?
C5PH C6PH C1PH 120.0 . . ?
C5PH C6PH O2 80.9(9) . 2_655 ?
C1PH C6PH O2 139.9(9) . 2_655 ?
C5PH C6PH Cu1 114.5(5) . 2_655 ?
C1PH C6PH Cu1 125.1(5) . 2_655 ?
O2 C6PH Cu1 54.4(7) 2_655 2_655 ?
C8PH C7PH C2PH 161.5 . . ?
N1PH C8PH C7PH 90.5 . . ?
N1PH C8PH C9PH 141.2 . . ?
C7PH C8PH C9PH 124.6 . . ?

_refine_diff_density_max         1.124
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.171



####################################################################### 
# 
# 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_METANFCa
_database_code_depnum_ccdc_archive 'CCDC 2415525'
loop_
_audit_author_name
_audit_author_address
'Donatella Armentano'
;University of Calabria
Italy
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_METANFCa            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C102 Check 
RESPONSE: unresolved disorder
;
_vrf_PLAT242_METANFCa            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       S1MA Check 
RESPONSE: unresolved disorder of sulfur atoms belonging to the highly 
thermal disordered methionine chains pointing within huge pores
;
_vrf_PLAT430_METANFCa            
;
PROBLEM: Short Inter D...A Contact  O1W      ..N1PH     .       1.83 Ang.  
RESPONSE: disorder of lattice solvent molecules and adsorbed guest amphe-
tamine
;
_vrf_PLAT939_METANFCa            
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .    1478.96 Check 
RESPONSE: outliers in the data set of poorly behaved structure
;
_vrf_PLAT043_METANFCa            
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      47.19 Check 
RESPONSE: Hydrogen atoms on solvent molecule were neither found nor 
calculated but they have been added to the unit cell contents
;
_vrf_PLAT201_METANFCa            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         10 Report
RESPONSE: All non-hydrogen were refined anisotropically except some carbon 
and sulfur atoms belonging to the highly thermal disordered methionine 
chains pointing within huge pores, adsorbed amphetamine molecules and 
disordered solvent water molecules 
;
_vrf_PLAT220_METANFCa            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: unresolved dynamic disorder
;
_vrf_PLAT306_METANFCa            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: Hydrogen atoms for water molecules were neither found nor 
calculated normal in a so porous structure
;
_vrf_PLAT341_METANFCa            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04857 Ang.  
RESPONSE: Due to low-resolution of diffraction from the porous crystal
;
_vrf_PLAT919_METANFCa            
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: outliers in the data set of poorly behaved structure
;
_vrf_PLAT934_METANFCa            
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          3 Check 
RESPONSE: outliers in the data set of poorly behaved structure
;
_vrf_PLAT987_METANFCa            
;
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-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H73 Ca Cu6 N7 O25 S6'
_chemical_formula_weight         1725.78

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'
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                   17.574(4)
_cell_length_b                   17.574(4)
_cell_length_c                   13.335(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3567(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      24.3

_exptl_crystal_description       prism
_exptl_crystal_colour            gree
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             1764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    2.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            49547
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0563
_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         1.338
_diffrn_reflns_theta_max         26.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4892
_reflns_number_gt                3690
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_max     0.985
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.1000P)²+0.5532P] 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 1491 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.188(18)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4892
_refine_ls_number_parameters     208
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.2293
_refine_ls_wR_factor_gt          0.2146
_refine_ls_goodness_of_fit_ref   1.598
_refine_ls_restrained_S_all      1.611
_refine_ls_shift/su_max          0.020
_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
Ca1 Ca 0.666667 -0.666667 -0.1043(5) 0.0201(6) Uani 1 3 d S T P . .
Cu1 Cu 0.86733(9) -0.55183(9) 0.02473(10) 0.0350(5) Uani 1 1 d . . . . .
Cu2 Cu 0.55688(9) -0.57525(9) -0.22702(11) 0.0380(5) Uani 1 1 d . . . . .
N1 N 0.6010(7) -0.4919(7) -0.3318(10) 0.040(3) Uani 1 1 d . . . . .
N2 N 0.9011(9) -0.5963(9) 0.1367(9) 0.050(3) Uani 1 1 d . . . . .
O1H O 0.8324(4) -0.5314(4) -0.1041(8) 0.0357(14) Uani 1 1 d . . . . .
O1 O 0.7660(5) -0.6757(5) 0.0230(9) 0.038(2) Uani 1 1 d . . . . .
O2 O 0.7093(7) -0.8024(6) 0.1041(10) 0.059(3) Uani 1 1 d . . . . .
O3 O 0.8034(7) -0.4885(10) -0.3117(11) 0.079(4) Uani 1 1 d . . . . .
O4 O 0.9844(6) -0.4414(6) 0.0471(8) 0.042(2) Uani 1 1 d . . . . .
O5 O 0.6759(5) -0.5589(6) -0.2307(9) 0.043(2) Uani 1 1 d . . . . .
O6 O 0.4465(6) -0.5672(7) -0.2506(10) 0.049(3) Uani 1 1 d . . . . .
C1 C 0.7716(10) -0.7191(10) 0.0925(16) 0.057(5) Uani 1 1 d . . . . .
C2 C 0.8445(8) -0.6866(8) 0.1653(11) 0.047(4) Uani 1 1 d D . . . .
H2A H 0.874778 -0.720635 0.163493 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7290(8) -0.5044(10) -0.2972(11) 0.039(4) Uani 1 1 d . . . . .
C4 C 0.4581(9) -0.5199(9) -0.3209(12) 0.039(4) Uani 1 1 d . . . . .
C5 C 1.0217(9) -0.4520(9) 0.1276(11) 0.033(3) Uani 1 1 d . . . . .
C100 C 0.6937(12) -0.4556(11) -0.3568(16) 0.069(5) Uiso 1 1 d D . . . .
H10M H 0.699976 -0.462694 -0.428742 0.083 Uiso 1 1 calc R U . . .
C101 C 0.8060(15) -0.6875(16) 0.2720(15) 0.101(6) Uiso 1 1 d D . . . .
H10A H 0.859011 -0.672210 0.309672 0.122 Uiso 1 1 calc R U . . .
H10B H 0.771384 -0.750841 0.278972 0.122 Uiso 1 1 calc R U . . .
C102 C 0.759(9) -0.664(5) 0.356(7) 0.685 Uiso 1 1 d D U . . .
C105 C 0.822(3) -0.345(6) -0.262(3) 0.685 Uiso 1 1 d D U . . .
H10C H 0.874871 -0.288233 -0.271231 0.822 Uiso 1 1 calc R U . . .
H10D H 0.834289 -0.392463 -0.265032 0.822 Uiso 1 1 calc R U . . .
S1M S 0.7120(12) -0.7629(11) 0.4407(14) 0.191(6) Uiso 0.6667 1 d D . P . .
S1MA S 0.666667 -0.666667 0.4318(10) 0.139(4) Uiso 1 3 d S . P . .
O1W O 1.0074(17) -0.3210(17) -0.096(3) 0.225(10) Uiso 1 1 d . . . . .
C103 C 0.759(3) -0.834(2) 0.433(4) 0.229(18) Uiso 1 1 d D . . . .
H10J H 0.729252 -0.881702 0.479559 0.344 Uiso 1 1 calc R U . . .
H10K H 0.751159 -0.857202 0.366088 0.344 Uiso 1 1 calc R U . . .
H10L H 0.820042 -0.801253 0.448765 0.344 Uiso 1 1 calc R U . . .
C104 C 0.7459(14) -0.3578(12) -0.3286(18) 0.105(6) Uiso 1 1 d D . . . .
H10E H 0.767918 -0.322035 -0.388534 0.126 Uiso 1 1 calc R U . . .
H10F H 0.708538 -0.340982 -0.292909 0.126 Uiso 1 1 calc R U . . .
C106 C 0.637(2) -0.405(2) -0.109(4) 0.194(13) Uiso 1 1 d D . . . .
H10G H 0.634986 -0.384172 -0.042853 0.292 Uiso 1 1 calc R U . . .
H10H H 0.603111 -0.390864 -0.153973 0.292 Uiso 1 1 calc R U . . .
H10I H 0.613723 -0.466984 -0.107521 0.292 Uiso 1 1 calc R U . . .
S2M S 0.754(2) -0.349(3) -0.153(2) 0.56(3) Uiso 1 1 d D . . . .
C1PH C 0.786(8) -0.225(10) -0.040(13) 0.59(11) Uiso 0.3333 1 d DG . P . .
C2PH C 0.866(7) -0.216(6) -0.012(5) 0.59(11) Uiso 0.3333 1 d DG . P . .
C3PH C 0.913(12) -0.162(12) 0.068(10) 0.59(11) Uiso 0.3333 1 d DG . P . .
C4PH C 0.879(16) -0.117(13) 0.120(11) 0.59(11) Uiso 0.3333 1 d G . P . .
C5PH C 0.799(14) -0.126(10) 0.092(11) 0.59(11) Uiso 0.3333 1 d G . P . .
C6PH C 0.752(11) -0.180(12) 0.012(15) 0.59(11) Uiso 0.3333 1 d G . P . .
N1PH N 0.994(6) -0.275(7) -0.213(7) 0.21(3) Uiso 0.3333 1 d D . P . .
C7PH C 0.903(5) -0.266(6) -0.067(4) 0.21(3) Uiso 0.3333 1 d D . P . .
C8PH C 0.963(5) -0.221(5) -0.159(6) 0.21(3) Uiso 0.3333 1 d D . P . .
C9PH C 0.915(4) -0.194(5) -0.236(8) 0.21(3) Uiso 0.3333 1 d 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 O5 2.479(10) 3_755 ?
Ca1 O5 2.479(10) . ?
Ca1 O5 2.479(10) 2_535 ?
Ca1 O1 2.495(10) . ?
Ca1 O1 2.495(10) 3_755 ?
Ca1 O1 2.495(10) 2_535 ?
Ca1 O1H 2.686(6) 3_755 ?
Ca1 O1H 2.686(6) . ?
Ca1 O1H 2.686(6) 2_535 ?
Ca1 Cu2 3.476(3) 2_535 ?
Ca1 Cu2 3.476(3) 3_755 ?
Ca1 Cu2 3.476(3) . ?
Cu1 N2 1.913(12) . ?
Cu1 O1H 1.918(10) . ?
Cu1 O1 2.009(8) . ?
Cu1 O4 2.024(9) . ?
Cu1 O2 2.224(10) 2_535 ?
Cu2 O1H 1.885(11) 2_535 ?
Cu2 N1 1.888(12) . ?
Cu2 O5 1.964(7) . ?
Cu2 O6 2.039(9) . ?
Cu2 O3 2.316(12) 2_535 ?
N1 C5 1.249(18) 5_664 ?
N1 C100 1.46(2) . ?
N2 C4 1.330(19) 6_545 ?
N2 C2 1.440(18) . ?
O1 C1 1.24(2) . ?
O2 C1 1.327(18) . ?
O3 C3 1.208(16) . ?
O4 C5 1.319(16) . ?
O5 C3 1.298(18) . ?
O6 C4 1.201(17) . ?
C1 C2 1.48(2) . ?
C2 C101 1.57(2) . ?
C3 C100 1.51(2) . ?
C4 C5 1.531(13) 5_664 ?
C100 C104 1.54(2) . ?
C101 C102 1.57(3) . ?
C102 S1M 1.88(3) . ?
C102 S1MA 1.89(6) . ?
C105 C104 1.52(3) . ?
C105 S2M 1.86(3) . ?
S1M C103 1.81(2) . ?
S1M S1MA 2.204(17) . ?
C106 S2M 1.87(2) . ?
C1PH C2PH 1.3900 . ?
C1PH C6PH 1.3900 . ?
C2PH C3PH 1.3900 . ?
C2PH C7PH 1.515(17) . ?
C3PH C4PH 1.3900 . ?
C4PH C5PH 1.3900 . ?
C5PH C6PH 1.3900 . ?
C5PH C9PH 2.30(18) 5_665 ?
N1PH C8PH 1.50(3) . ?
C7PH C8PH 1.54(3) . ?
C8PH C9PH 1.55(3) . ?

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
O5 Ca1 O5 78.8(4) 3_755 . ?
O5 Ca1 O5 78.8(4) 3_755 2_535 ?
O5 Ca1 O5 78.8(4) . 2_535 ?
O5 Ca1 O1 85.7(2) 3_755 . ?
O5 Ca1 O1 136.9(3) . . ?
O5 Ca1 O1 137.1(3) 2_535 . ?
O5 Ca1 O1 136.9(3) 3_755 3_755 ?
O5 Ca1 O1 137.1(3) . 3_755 ?
O5 Ca1 O1 85.7(2) 2_535 3_755 ?
O1 Ca1 O1 78.8(4) . 3_755 ?
O5 Ca1 O1 137.1(3) 3_755 2_535 ?
O5 Ca1 O1 85.7(2) . 2_535 ?
O5 Ca1 O1 136.9(3) 2_535 2_535 ?
O1 Ca1 O1 78.8(4) . 2_535 ?
O1 Ca1 O1 78.8(4) 3_755 2_535 ?
O5 Ca1 O1H 72.3(3) 3_755 3_755 ?
O5 Ca1 O1H 136.9(4) . 3_755 ?
O5 Ca1 O1H 64.8(3) 2_535 3_755 ?
O1 Ca1 O1H 72.4(3) . 3_755 ?
O1 Ca1 O1H 64.7(3) 3_755 3_755 ?
O1 Ca1 O1H 136.8(4) 2_535 3_755 ?
O5 Ca1 O1H 64.8(3) 3_755 . ?
O5 Ca1 O1H 72.3(3) . . ?
O5 Ca1 O1H 136.9(4) 2_535 . ?
O1 Ca1 O1H 64.7(3) . . ?
O1 Ca1 O1H 136.8(4) 3_755 . ?
O1 Ca1 O1H 72.4(3) 2_535 . ?
O1H Ca1 O1H 120.001(2) 3_755 . ?
O5 Ca1 O1H 136.9(4) 3_755 2_535 ?
O5 Ca1 O1H 64.8(3) . 2_535 ?
O5 Ca1 O1H 72.3(3) 2_535 2_535 ?
O1 Ca1 O1H 136.8(4) . 2_535 ?
O1 Ca1 O1H 72.4(3) 3_755 2_535 ?
O1 Ca1 O1H 64.7(3) 2_535 2_535 ?
O1H Ca1 O1H 119.999(3) 3_755 2_535 ?
O1H Ca1 O1H 120.000(1) . 2_535 ?
O5 Ca1 Cu2 66.17(19) 3_755 2_535 ?
O5 Ca1 Cu2 106.1(3) . 2_535 ?
O5 Ca1 Cu2 33.51(18) 2_535 2_535 ?
O1 Ca1 Cu2 103.8(2) . 2_535 ?
O1 Ca1 Cu2 78.8(2) 3_755 2_535 ?
O1 Ca1 Cu2 156.5(3) 2_535 2_535 ?
O1H Ca1 Cu2 32.5(2) 3_755 2_535 ?
O1H Ca1 Cu2 130.2(2) . 2_535 ?
O1H Ca1 Cu2 101.44(16) 2_535 2_535 ?
O5 Ca1 Cu2 33.51(18) 3_755 3_755 ?
O5 Ca1 Cu2 66.17(19) . 3_755 ?
O5 Ca1 Cu2 106.1(3) 2_535 3_755 ?
O1 Ca1 Cu2 78.8(2) . 3_755 ?
O1 Ca1 Cu2 156.5(3) 3_755 3_755 ?
O1 Ca1 Cu2 103.8(2) 2_535 3_755 ?
O1H Ca1 Cu2 101.44(16) 3_755 3_755 ?
O1H Ca1 Cu2 32.5(2) . 3_755 ?
O1H Ca1 Cu2 130.2(2) 2_535 3_755 ?
Cu2 Ca1 Cu2 99.63(12) 2_535 3_755 ?
O5 Ca1 Cu2 106.1(3) 3_755 . ?
O5 Ca1 Cu2 33.51(18) . . ?
O5 Ca1 Cu2 66.17(19) 2_535 . ?
O1 Ca1 Cu2 156.5(3) . . ?
O1 Ca1 Cu2 103.8(2) 3_755 . ?
O1 Ca1 Cu2 78.8(2) 2_535 . ?
O1H Ca1 Cu2 130.2(2) 3_755 . ?
O1H Ca1 Cu2 101.44(16) . . ?
O1H Ca1 Cu2 32.5(2) 2_535 . ?
Cu2 Ca1 Cu2 99.63(12) 2_535 . ?
Cu2 Ca1 Cu2 99.63(12) 3_755 . ?
N2 Cu1 O1H 165.9(5) . . ?
N2 Cu1 O1 81.6(5) . . ?
O1H Cu1 O1 90.0(4) . . ?
N2 Cu1 O4 84.4(5) . . ?
O1H Cu1 O4 102.7(4) . . ?
O1 Cu1 O4 165.1(4) . . ?
N2 Cu1 O2 100.1(6) . 2_535 ?
O1H Cu1 O2 92.3(4) . 2_535 ?
O1 Cu1 O2 98.6(4) . 2_535 ?
O4 Cu1 O2 88.8(4) . 2_535 ?
N2 Cu1 Ca1 125.1(4) . . ?
O1H Cu1 Ca1 49.15(19) . . ?
O1 Cu1 Ca1 44.0(3) . . ?
O4 Cu1 Ca1 150.4(3) . . ?
O2 Cu1 Ca1 84.4(2) 2_535 . ?
O1H Cu2 N1 166.7(4) 2_535 . ?
O1H Cu2 O5 92.2(4) 2_535 . ?
N1 Cu2 O5 82.8(5) . . ?
O1H Cu2 O6 102.1(4) 2_535 . ?
N1 Cu2 O6 82.4(5) . . ?
O5 Cu2 O6 165.2(4) . . ?
O1H Cu2 O3 89.7(4) 2_535 2_535 ?
N1 Cu2 O3 103.1(6) . 2_535 ?
O5 Cu2 O3 96.5(5) . 2_535 ?
O6 Cu2 O3 87.9(5) . 2_535 ?
O1H Cu2 Ca1 50.00(18) 2_535 . ?
N1 Cu2 Ca1 126.9(4) . . ?
O5 Cu2 Ca1 44.2(3) . . ?
O6 Cu2 Ca1 150.7(3) . . ?
O3 Cu2 Ca1 83.8(3) 2_535 . ?
C5 N1 C100 127.0(14) 5_664 . ?
C5 N1 Cu2 116.7(10) 5_664 . ?
C100 N1 Cu2 116.3(11) . . ?
C4 N2 C2 125.0(13) 6_545 . ?
C4 N2 Cu1 116.7(11) 6_545 . ?
C2 N2 Cu1 118.2(9) . . ?
Cu2 O1H Cu1 124.0(3) 3_755 . ?
Cu2 O1H Ca1 97.5(3) 3_755 . ?
Cu1 O1H Ca1 98.2(3) . . ?
C1 O1 Cu1 111.0(9) . . ?
C1 O1 Ca1 145.5(9) . . ?
Cu1 O1 Ca1 102.0(4) . . ?
C1 O2 Cu1 125.2(9) . 3_755 ?
C3 O3 Cu2 123.8(11) . 3_755 ?
C5 O4 Cu1 108.8(8) . . ?
C3 O5 Cu2 116.4(8) . . ?
C3 O5 Ca1 141.1(7) . . ?
Cu2 O5 Ca1 102.3(4) . . ?
C4 O6 Cu2 109.3(9) . . ?
O1 C1 O2 119.5(15) . . ?
O1 C1 C2 125.2(13) . . ?
O2 C1 C2 115.3(14) . . ?
N2 C2 C1 103.9(11) . . ?
N2 C2 C101 107.9(14) . . ?
C1 C2 C101 107.9(14) . . ?
O3 C3 O5 125.1(13) . . ?
O3 C3 C100 119.3(15) . . ?
O5 C3 C100 115.6(11) . . ?
O6 C4 N2 129.7(14) . 5_664 ?
O6 C4 C5 119.4(10) . 5_664 ?
N2 C4 C5 110.9(11) 5_664 5_664 ?
N1 C5 O4 129.0(13) 6_545 . ?
N1 C5 C4 112.0(10) 6_545 6_545 ?
O4 C5 C4 118.9(9) . 6_545 ?
N1 C100 C3 108.5(14) . . ?
N1 C100 C104 110.1(16) . . ?
C3 C100 C104 108.7(15) . . ?
C2 C101 C102 158(4) . . ?
C101 C102 S1M 104(2) . . ?
C101 C102 S1MA 160(10) . . ?
S1M C102 S1MA 71.6(17) . . ?
C104 C105 S2M 87(2) . . ?
C103 S1M C102 118(3) . . ?
C103 S1M S1MA 171.9(17) . . ?
C102 S1M S1MA 54(2) . . ?
C102 S1MA C102 94(6) . 3_755 ?
C102 S1MA C102 94(6) . 2_535 ?
C102 S1MA C102 94(6) 3_755 2_535 ?
C102 S1MA S1M 53.9(11) . . ?
C102 S1MA S1M 81(3) 3_755 . ?
C102 S1MA S1M 147(5) 2_535 . ?
C102 S1MA S1M 81(3) . 2_535 ?
C102 S1MA S1M 147(5) 3_755 2_535 ?
C102 S1MA S1M 53.9(11) 2_535 2_535 ?
S1M S1MA S1M 119.70(11) . 2_535 ?
C102 S1MA S1M 147(5) . 3_755 ?
C102 S1MA S1M 53.9(11) 3_755 3_755 ?
C102 S1MA S1M 81(3) 2_535 3_755 ?
S1M S1MA S1M 119.71(11) . 3_755 ?
S1M S1MA S1M 119.71(11) 2_535 3_755 ?
C105 C104 C100 108(3) . . ?
C105 S2M C106 141(3) . . ?
C2PH C1PH C6PH 120.0 . . ?
C3PH C2PH C1PH 120.0 . . ?
C3PH C2PH C7PH 119.9(14) . . ?
C1PH C2PH C7PH 120.1(14) . . ?
C2PH C3PH C4PH 120.0 . . ?
C5PH C4PH C3PH 120.0 . . ?
C4PH C5PH C6PH 120.0 . . ?
C4PH C5PH C9PH 74(9) . 5_665 ?
C6PH C5PH C9PH 146(10) . 5_665 ?
C5PH C6PH C1PH 120.0 . . ?
C2PH C7PH C8PH 118(5) . . ?
N1PH C8PH C7PH 116(4) . . ?
N1PH C8PH C9PH 107(4) . . ?
C7PH C8PH C9PH 110(4) . . ?
C8PH C9PH C5PH 125(10) . 6_544 ?

_refine_diff_density_max         1.210
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.390



####################################################################### 
# 
# 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_Fent_CuSrMeth
_database_code_depnum_ccdc_archive 'CCDC 2415526'
loop_
_audit_author_name
_audit_author_address
'Donatella Armentano'
;University of Calabria
Italy
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_Fent_CuSrMeth       
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The partial overlap between different orientations at 
atom sites, together with thermal disorder of thioether chains 
of the methionine residues makes the final refinement really 
challenging without reaching a suitable level of convergence.
It is a poorly behaved structure, here parameters related to 
disordered fragments remain constantly oscillating even if 
appropriate restraints have been introduced to stabilise 
oscillating parameters.
;
_vrf_PLAT080_Fent_CuSrMeth       
;
PROBLEM: Maximum Shift/Error ............................       3.20 Why ? 
RESPONSE: The partial overlap between different orientations at 
atom sites, together with thermal disorder of thioether chains 
of the methionine residues makes the final refinement really 
challenging without reaching a suitable level of convergence.
It is a poorly behaved structure, here parameters related to 
disordered fragments remain constantly oscillating even if 
appropriate restraints have been introduced to stabilise 
oscillating parameters.
;
_vrf_PLAT241_Fent_CuSrMeth       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C1SS Check 
RESPONSE: unresolved disorder, expected for highly dynamic fragments 
in large pores
;
_vrf_PLAT242_Fent_CuSrMeth       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C5 Check 
RESPONSE: unresolved disorder
;
_vrf_PLAT341_Fent_CuSrMeth       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.08833 Ang.  
RESPONSE: Due to low-resolution of diffraction from the porous crystal
;
_vrf_PLAT043_Fent_CuSrMeth       
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      87.45 Check 
RESPONSE: Hydrogen atoms and water molecules were not found but 
they have been added to the unit
;
_vrf_PLAT201_Fent_CuSrMeth       
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          5 Report
RESPONSE: All non-hydrogen were refined anisotropically except some carbon 
and sulfur atoms belonging to the highly thermal disordered methionine 
chains pointing within huge pores and disordered adsorbed amphetamine and 
solvent 
water molecules
;
_vrf_PLAT220_Fent_CuSrMeth       
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: unresolved disorder
;
_vrf_PLAT306_Fent_CuSrMeth       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: Hydrogen atoms for water molecules were neither found nor 
calculated normal in a so porous structure
;
_vrf_PLAT919_Fent_CuSrMeth       
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: outliers in the data set of poorly behaving structure
;
_vrf_PLAT934_Fent_CuSrMeth       
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          6 Check 
RESPONSE: outliers in the data set of poorly behaving structure
;
_vrf_PLAT987_Fent_CuSrMeth       
;
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-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H72 Cu6 N7 O27 S6 Sr'
_chemical_formula_weight         1804.31

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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'
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                   17.9618(13)
_cell_length_b                   17.9618(13)
_cell_length_c                   12.9922(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3630.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8863
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      22.15

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             1830
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.702
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            84175
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.1001
_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       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.042
_diffrn_reflns_theta_max         26.317
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4934
_reflns_number_gt                3515
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_max     0.997
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.1000P)²+0.6667P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1375 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.37(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4934
_refine_ls_number_parameters     224
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.2355
_refine_ls_wR_factor_gt          0.2176
_refine_ls_goodness_of_fit_ref   1.552
_refine_ls_restrained_S_all      1.618
_refine_ls_shift/su_max          3.203
_refine_ls_shift/su_mean         0.388

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
Sr1 Sr 0.333333 -0.333333 1.2753(4) 0.0250(4) Uani 1 3 d S T P . .
Cu1 Cu 0.41972(16) -0.13441(17) 1.40614(13) 0.0384(8) Uani 1 1 d . . . . .
Cu2 Cu 0.42320(17) -0.13438(17) 1.14731(13) 0.0414(9) Uani 1 1 d . . . . .
N1 N 0.4957(12) -0.0977(11) 1.5256(15) 0.044(4) Uani 1 1 d . . . . .
N2 N 0.5055(11) -0.0938(11) 1.0391(15) 0.041(4) Uani 1 1 d . . . . .
O1H O 0.3618(4) -0.1712(4) 1.2765(15) 0.0343(16) Uani 1 1 d . . . . .
O1 O 0.4415(10) -0.2351(8) 1.4147(12) 0.040(4) Uani 1 1 d . . . . .
O2 O 0.2900(11) -0.2066(9) 1.4995(14) 0.062(5) Uani 1 1 d . . . . .
O3 O 0.4258(9) -0.0208(8) 1.4228(14) 0.046(4) Uani 1 1 d . . . . .
O4 O 0.4412(10) -0.2328(9) 1.1443(12) 0.048(4) Uani 1 1 d . . . . .
O5 O 0.5150(12) -0.2897(13) 1.0492(15) 0.074(6) Uani 1 1 d . . . . .
O6 O 0.4298(12) -0.0181(9) 1.1311(13) 0.061(5) Uani 1 1 d . . . . .
C1 C 0.4863(16) -0.2379(15) 1.4821(19) 0.048(6) Uani 1 1 d . . . . .
C2 C 0.531(2) -0.152(2) 1.563(3) 0.088(11) Uani 1 1 d D . . . .
C3 C 0.4743(12) 0.0185(12) 1.4953(18) 0.028(5) Uani 1 1 d . . . . .
C4 C 0.4947(15) -0.2258(13) 1.066(2) 0.049(7) Uani 1 1 d . . . . .
C5 C 0.5348(16) -0.1511(13) 1.0036(17) 0.054(7) Uani 1 1 d D . . . .
C6 C 0.4849(16) 0.0246(15) 1.052(2) 0.054(7) Uani 1 1 d . . . . .
C1SS C 0.631(5) -0.092(10) 1.529(9) 0.60(2) Uiso 1 1 d D . . . .
C2SS C 0.648(6) -0.071(9) 1.412(7) 0.60(2) Uiso 1 1 d D . . . .
C3SS C 0.779(7) 0.047(8) 1.487(6) 0.60(2) Uiso 1 1 d D . . . .
C4SS C 0.633(3) -0.144(12) 1.009(15) 0.60(2) Uiso 1 1 d D . . . .
C5SS C 0.676(5) -0.122(9) 1.139(13) 0.60(2) Uiso 1 1 d D . . . .
C6SS C 0.834(7) -0.001(10) 0.955(5) 0.60(2) Uiso 1 1 d D . . . .
S1 S 0.760(4) -0.005(4) 1.355(4) 0.60(2) Uiso 1 1 d D . . . .
S2 S 0.799(4) -0.050(4) 1.085(5) 0.60(2) Uiso 1 1 d D . . . .
O1W O 0.678(2) 0.007(2) 0.757(4) 0.227(13) Uiso 1 1 d . . . . .
O2W O 0.592(2) -0.040(2) 1.276(5) 0.250(13) Uiso 1 1 d . . . . .
O3W O 0.356(2) -0.232(2) 0.826(2) 0.206(13) Uiso 1 1 d . . . . .
O4W O 0.729(4) 0.092(3) 1.123(4) 0.30(2) Uiso 1 1 d . . . . .
O5W O 0.621(3) -0.188(3) 1.264(6) 0.38(3) Uiso 1 1 d . . . . .
O1F O 0.851(6) 0.139(6) 1.291(10) 0.26(3) Uiso 0.3333 1 d D . P . .
N1F N 0.851(5) 0.018(6) 1.198(6) 0.26(3) Uiso 0.3333 1 d D . P . .
C3F C 0.947(10) 0.018(10) 1.395(7) 0.26(3) Uiso 0.3333 1 d D . P . .
C2F C 0.938(8) 0.090(7) 1.344(8) 0.26(3) Uiso 0.3333 1 d D . P . .
C1F C 0.877(5) 0.085(5) 1.279(6) 0.26(3) Uiso 0.3333 1 d D . P . .
C4P C 1.055(9) 0.005(12) 1.054(11) 0.600 Uiso 0.3333 1 d G U P . .
C3P C 0.994(11) -0.065(10) 1.110(11) 0.439 Uiso 0.3333 1 d G U P . .
C2P C 0.932(8) -0.057(6) 1.166(8) 0.284 Uiso 0.3333 1 d DG U P . .
C1P C 0.931(5) 0.020(5) 1.165(6) 0.194 Uiso 0.3333 1 d DG U P . .
C5P C 0.992(5) 0.090(6) 1.108(8) 0.239 Uiso 0.333 1 d DG U P . .
C6P C 1.054(5) 0.082(10) 1.053(8) 0.292 Uiso 0.333 1 d G U 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
Sr1 O4 2.533(15) 2_545 ?
Sr1 O4 2.533(15) . ?
Sr1 O4 2.533(15) 3_655 ?
Sr1 O1 2.596(14) 2_545 ?
Sr1 O1 2.596(14) . ?
Sr1 O1 2.596(14) 3_655 ?
Sr1 O1H 2.694(7) . ?
Sr1 O1H 2.694(7) 2_545 ?
Sr1 O1H 2.694(7) 3_655 ?
Sr1 Cu2 3.517(4) 2_545 ?
Sr1 Cu2 3.517(4) . ?
Sr1 Cu2 3.517(4) 3_655 ?
Cu1 O1H 1.915(17) . ?
Cu1 N1 1.951(19) . ?
Cu1 O3 2.000(14) . ?
Cu1 O1 2.034(13) . ?
Cu1 O2 2.358(16) . ?
Cu2 N2 1.901(18) . ?
Cu2 O1H 1.934(18) . ?
Cu2 O4 1.950(13) . ?
Cu2 O6 2.043(14) . ?
Cu2 O5 2.438(19) 2_545 ?
N1 C6 1.23(3) 4_655 ?
N1 C2 1.50(4) . ?
N2 C3 1.34(3) 4_654 ?
N2 C5 1.45(2) . ?
O1 C1 1.21(3) . ?
O2 C1 1.15(3) 2_545 ?
O3 C3 1.24(2) . ?
O4 C4 1.36(3) . ?
O5 C4 1.39(3) . ?
O6 C6 1.36(3) . ?
C1 C2 1.70(4) . ?
C2 C1SS 1.62(4) . ?
C3 C6 1.500(19) 4_655 ?
C4 C5 1.42(3) . ?
C4 C4SS 2.29(7) . ?
C5 C4SS 1.71(7) . ?
C1SS C2SS 1.55(8) . ?
C2SS S1 1.91(4) . ?
C3SS S1 1.91(3) . ?
C4SS C5SS 1.81(12) . ?
C5SS S2 2.04(6) . ?
C6SS C3F 3.0(2) 5_664 ?
C6SS C6P 3.68(12) . ?
C6SS C5P 3.17(6) . ?
C6SS S2 1.86(4) . ?
S1 C1F 2.15(7) . ?
S1 N1F 2.52(9) . ?
S2 N1F 1.84(10) . ?
S2 C1P 2.31(8) . ?
S2 C5P 3.13(5) . ?
O1F C1F 1.28(3) . ?
N1F C1P 1.48(3) . ?
N1F C1F 1.49(3) . ?
N1F C2P 2.45(5) . ?
C3F C2F 1.53(3) . ?
C3F C6P 2.13(16) 6_545 ?
C2F C1F 1.36(3) . ?
C1F C1P 2.37(5) . ?
C4P C4P 1.6(2) 2_645 ?
C4P C4P 1.6(2) 3_765 ?
C4P C3P 1.15(19) 2_645 ?
C4P C3P 2.17(16) 3_765 ?
C4P C3P 1.3900 . ?
C4P C6P 1.3900 . ?
C4P C6P 0.9(4) 3_765 ?
C4P C6P 2.22(16) 2_645 ?
C3P C3P 1.9(3) 2_645 ?
C3P C3P 1.92(17) 3_765 ?
C3P C2P 1.3900 . ?
C3P C2P 1.3(3) 2_645 ?
C3P C6P 1.9(2) 2_645 ?
C3P C1P 0.81(9) 2_645 ?
C3P C5P 1.3(2) 2_645 ?
C2P C1P 1.3900 . ?
C1P C5P 1.3900 . ?
C5P C6P 1.3900 . ?

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
O4 Sr1 O4 79.8(6) 2_545 . ?
O4 Sr1 O4 79.8(6) 2_545 3_655 ?
O4 Sr1 O4 79.8(6) . 3_655 ?
O4 Sr1 O1 86.5(3) 2_545 2_545 ?
O4 Sr1 O1 136.4(5) . 2_545 ?
O4 Sr1 O1 138.1(5) 3_655 2_545 ?
O4 Sr1 O1 138.1(5) 2_545 . ?
O4 Sr1 O1 86.5(3) . . ?
O4 Sr1 O1 136.4(5) 3_655 . ?
O1 Sr1 O1 76.7(5) 2_545 . ?
O4 Sr1 O1 136.4(5) 2_545 3_655 ?
O4 Sr1 O1 138.1(5) . 3_655 ?
O4 Sr1 O1 86.5(3) 3_655 3_655 ?
O1 Sr1 O1 76.7(5) 2_545 3_655 ?
O1 Sr1 O1 76.7(5) . 3_655 ?
O4 Sr1 O1H 72.7(4) 2_545 . ?
O4 Sr1 O1H 64.5(4) . . ?
O4 Sr1 O1H 137.8(6) 3_655 . ?
O1 Sr1 O1H 72.0(5) 2_545 . ?
O1 Sr1 O1H 65.7(4) . . ?
O1 Sr1 O1H 135.2(5) 3_655 . ?
O4 Sr1 O1H 64.4(5) 2_545 2_545 ?
O4 Sr1 O1H 137.8(6) . 2_545 ?
O4 Sr1 O1H 72.7(4) 3_655 2_545 ?
O1 Sr1 O1H 65.7(4) 2_545 2_545 ?
O1 Sr1 O1H 135.2(5) . 2_545 ?
O1 Sr1 O1H 72.0(5) 3_655 2_545 ?
O1H Sr1 O1H 119.996(12) . 2_545 ?
O4 Sr1 O1H 137.8(6) 2_545 3_655 ?
O4 Sr1 O1H 72.7(4) . 3_655 ?
O4 Sr1 O1H 64.4(4) 3_655 3_655 ?
O1 Sr1 O1H 135.2(5) 2_545 3_655 ?
O1 Sr1 O1H 72.0(5) . 3_655 ?
O1 Sr1 O1H 65.7(4) 3_655 3_655 ?
O1H Sr1 O1H 119.997(17) . 3_655 ?
O1H Sr1 O1H 119.997(13) 2_545 3_655 ?
O4 Sr1 Cu2 32.7(3) 2_545 2_545 ?
O4 Sr1 Cu2 106.4(4) . 2_545 ?
O4 Sr1 Cu2 66.8(3) 3_655 2_545 ?
O1 Sr1 Cu2 80.3(3) 2_545 2_545 ?
O1 Sr1 Cu2 156.2(4) . 2_545 ?
O1 Sr1 Cu2 104.1(3) 3_655 2_545 ?
O1H Sr1 Cu2 101.3(2) . 2_545 ?
O1H Sr1 Cu2 33.0(4) 2_545 2_545 ?
O1H Sr1 Cu2 130.6(3) 3_655 2_545 ?
O4 Sr1 Cu2 66.8(3) 2_545 . ?
O4 Sr1 Cu2 32.7(3) . . ?
O4 Sr1 Cu2 106.4(4) 3_655 . ?
O1 Sr1 Cu2 104.1(3) 2_545 . ?
O1 Sr1 Cu2 80.3(3) . . ?
O1 Sr1 Cu2 156.2(4) 3_655 . ?
O1H Sr1 Cu2 33.0(4) . . ?
O1H Sr1 Cu2 130.6(3) 2_545 . ?
O1H Sr1 Cu2 101.3(2) 3_655 . ?
Cu2 Sr1 Cu2 99.49(11) 2_545 . ?
O4 Sr1 Cu2 106.4(4) 2_545 3_655 ?
O4 Sr1 Cu2 66.8(3) . 3_655 ?
O4 Sr1 Cu2 32.7(3) 3_655 3_655 ?
O1 Sr1 Cu2 156.2(4) 2_545 3_655 ?
O1 Sr1 Cu2 104.1(3) . 3_655 ?
O1 Sr1 Cu2 80.3(3) 3_655 3_655 ?
O1H Sr1 Cu2 130.6(3) . 3_655 ?
O1H Sr1 Cu2 101.3(2) 2_545 3_655 ?
O1H Sr1 Cu2 33.0(4) 3_655 3_655 ?
Cu2 Sr1 Cu2 99.49(11) 2_545 3_655 ?
Cu2 Sr1 Cu2 99.49(11) . 3_655 ?
O1H Cu1 N1 169.7(7) . . ?
O1H Cu1 O3 100.9(5) . . ?
N1 Cu1 O3 84.1(7) . . ?
O1H Cu1 O1 93.1(5) . . ?
N1 Cu1 O1 81.0(7) . . ?
O3 Cu1 O1 164.6(6) . . ?
O1H Cu1 O2 92.6(6) . . ?
N1 Cu1 O2 96.2(8) . . ?
O3 Cu1 O2 92.3(6) . . ?
O1 Cu1 O2 93.4(6) . . ?
O1H Cu1 Sr1 48.8(2) . . ?
N1 Cu1 Sr1 127.1(5) . . ?
O3 Cu1 Sr1 148.7(5) . . ?
O1 Cu1 Sr1 46.5(4) . . ?
O2 Cu1 Sr1 83.0(4) . . ?
N2 Cu2 O1H 166.8(7) . . ?
N2 Cu2 O4 83.3(7) . . ?
O1H Cu2 O4 91.9(5) . . ?
N2 Cu2 O6 83.9(7) . . ?
O1H Cu2 O6 99.8(5) . . ?
O4 Cu2 O6 166.8(7) . . ?
N2 Cu2 O5 100.8(8) . 2_545 ?
O1H Cu2 O5 92.0(6) . 2_545 ?
O4 Cu2 O5 98.9(7) . 2_545 ?
O6 Cu2 O5 86.9(7) . 2_545 ?
N2 Cu2 Sr1 127.8(5) . . ?
O1H Cu2 Sr1 49.4(2) . . ?
O4 Cu2 Sr1 44.6(5) . . ?
O6 Cu2 Sr1 148.2(4) . . ?
O5 Cu2 Sr1 86.7(4) 2_545 . ?
C6 N1 C2 129(2) 4_655 . ?
C6 N1 Cu1 111.3(17) 4_655 . ?
C2 N1 Cu1 119.6(17) . . ?
C3 N2 C5 124.8(18) 4_654 . ?
C3 N2 Cu2 117.9(15) 4_654 . ?
C5 N2 Cu2 116.9(13) . . ?
Cu1 O1H Cu2 121.8(4) . . ?
Cu1 O1H Sr1 98.9(5) . . ?
Cu2 O1H Sr1 97.6(5) . . ?
C1 O1 Cu1 120.3(14) . . ?
C1 O1 Sr1 139.9(14) . . ?
Cu1 O1 Sr1 98.9(6) . . ?
C1 O2 Cu1 122.8(16) 2_545 . ?
C3 O3 Cu1 109.1(14) . . ?
C4 O4 Cu2 111.2(13) . . ?
C4 O4 Sr1 145.2(12) . . ?
Cu2 O4 Sr1 102.6(6) . . ?
C4 O5 Cu2 119.8(14) . 3_655 ?
C6 O6 Cu2 107.9(14) . . ?
O1 C1 O2 129(2) . 3_655 ?
O1 C1 C2 116(2) . . ?
O2 C1 C2 114(2) 3_655 . ?
N1 C2 C1SS 99(7) . . ?
N1 C2 C1 103(2) . . ?
C1SS C2 C1 108(6) . . ?
O3 C3 N2 131(2) . 4_655 ?
O3 C3 C6 117.9(14) . 4_655 ?
N2 C3 C6 110.8(15) 4_655 4_655 ?
O4 C4 O5 121(2) . . ?
O4 C4 C5 121.2(17) . . ?
O5 C4 C5 118.0(18) . . ?
O4 C4 C4SS 143(5) . . ?
O5 C4 C4SS 80(5) . . ?
C5 C4 C4SS 48(5) . . ?
N2 C5 C4 107.2(15) . . ?
N2 C5 C4SS 132(7) . . ?
C4 C5 C4SS 94(6) . . ?
N1 C6 O6 123(2) 4_654 . ?
N1 C6 C3 117.5(18) 4_654 4_654 ?
O6 C6 C3 119.0(15) . 4_654 ?
C2 C1SS C2SS 117(9) . . ?
C1SS C2SS S1 123(7) . . ?
C5 C4SS C5SS 111(10) . . ?
C5 C4SS C4 38.2(18) . . ?
C5SS C4SS C4 92(6) . . ?
C4SS C5SS S2 91(6) . . ?
C3F C6SS C6P 35(3) 5_664 . ?
C3F C6SS C5P 55(4) 5_664 . ?
C6P C6SS C5P 21.8(11) . . ?
C3F C6SS S2 119(6) 5_664 . ?
C6P C6SS S2 86(3) . . ?
C5P C6SS S2 71(2) . . ?
C1F S1 C3SS 100(4) . . ?
C1F S1 C2SS 169(8) . . ?
C3SS S1 C2SS 80(2) . . ?
C1F S1 N1F 36.1(15) . . ?
C3SS S1 N1F 135(4) . . ?
C2SS S1 N1F 145(4) . . ?
N1F S2 C1P 39.8(16) . . ?
N1F S2 C6SS 118(5) . . ?
C1P S2 C6SS 98(3) . . ?
N1F S2 C5SS 100(6) . . ?
C1P S2 C5SS 133(7) . . ?
C6SS S2 C5SS 128(7) . . ?
N1F S2 C5P 52.6(19) . . ?
C1P S2 C5P 24.1(10) . . ?
C6SS S2 C5P 74(2) . . ?
C5SS S2 C5P 153(6) . . ?
C1P N1F C1F 106(4) . . ?
C1P N1F S2 88(5) . . ?
C1F N1F S2 162(5) . . ?
C1P N1F C2P 30.2(15) . . ?
C1F N1F C2P 122(3) . . ?
S2 N1F C2P 75(5) . . ?
C1P N1F S1 141(6) . . ?
C1F N1F S1 58(3) . . ?
S2 N1F S1 117(4) . . ?
C2P N1F S1 124(5) . . ?
C6SS C3F C2F 139(8) 6_545 . ?
C6SS C3F C6P 90(10) 6_545 6_545 ?
C2F C3F C6P 105(10) . 6_545 ?
C1F C2F C3F 129(4) . . ?
O1F C1F C2F 117(7) . . ?
O1F C1F N1F 128(6) . . ?
C2F C1F N1F 114(4) . . ?
O1F C1F C1P 147(6) . . ?
C2F C1F C1P 85(5) . . ?
N1F C1F C1P 36.6(18) . . ?
O1F C1F S1 86(5) . . ?
C2F C1F S1 103(6) . . ?
N1F C1F S1 86(4) . . ?
C1P C1F S1 114(4) . . ?
C4P C4P C4P 60.00(6) 2_645 3_765 ?
C4P C4P C3P 57(9) 2_645 2_645 ?
C4P C4P C3P 101(7) 3_765 2_645 ?
C4P C4P C3P 31(5) 2_645 3_765 ?
C4P C4P C3P 40(6) 3_765 3_765 ?
C3P C4P C3P 62(7) 2_645 3_765 ?
C4P C4P C3P 91(7) 2_645 . ?
C4P C4P C3P 44(7) 3_765 . ?
C3P C4P C3P 98(10) 2_645 . ?
C3P C4P C3P 60(3) 3_765 . ?
C4P C4P C6P 34(8) 2_645 . ?
C4P C4P C6P 94(8) 3_765 . ?
C3P C4P C6P 41(6) 2_645 . ?
C3P C4P C6P 61(3) 3_765 . ?
C3P C4P C6P 120.0 . . ?
C4P C4P C6P 118(10) 2_645 3_765 ?
C4P C4P C6P 58(10) 3_765 3_765 ?
C3P C4P C6P 138(10) 2_645 3_765 ?
C3P C4P C6P 93(10) 3_765 3_765 ?
C3P C4P C6P 41(8) . 3_765 ?
C6P C4P C6P 152(10) . 3_765 ?
C4P C4P C6P 39(8) 2_645 2_645 ?
C4P C4P C6P 21(8) 3_765 2_645 ?
C3P C4P C6P 85(10) 2_645 2_645 ?
C3P C4P C6P 24(5) 3_765 2_645 ?
C3P C4P C6P 60(5) . 2_645 ?
C6P C4P C6P 73(7) . 2_645 ?
C6P C4P C6P 79(8) 3_765 2_645 ?
C3P C3P C3P 60.0 2_645 3_765 ?
C3P C3P C4P 86(9) 2_645 3_765 ?
C3P C3P C4P 46(9) 3_765 3_765 ?
C3P C3P C4P 39(5) 2_645 2_645 ?
C3P C3P C4P 32(4) 3_765 2_645 ?
C4P C3P C4P 48(7) 3_765 2_645 ?
C3P C3P C4P 36.5(18) 2_645 . ?
C3P C3P C4P 80(3) 3_765 . ?
C4P C3P C4P 80(10) 3_765 . ?
C4P C3P C4P 49(6) 2_645 . ?
C3P C3P C2P 89(3) 2_645 . ?
C3P C3P C2P 42(2) 3_765 . ?
C4P C3P C2P 71(8) 3_765 . ?
C4P C3P C2P 73(5) 2_645 . ?
C4P C3P C2P 120.0 . . ?
C3P C3P C2P 46(8) 2_645 2_645 ?
C3P C3P C2P 93(5) 3_765 2_645 ?
C4P C3P C2P 132(10) 3_765 2_645 ?
C4P C3P C2P 84(10) 2_645 2_645 ?
C4P C3P C2P 68(9) . 2_645 ?
C2P C3P C2P 95(8) . 2_645 ?
C3P C3P C6P 77(8) 2_645 2_645 ?
C3P C3P C6P 28(6) 3_765 2_645 ?
C4P C3P C6P 19(7) 3_765 2_645 ?
C4P C3P C6P 39(6) 2_645 2_645 ?
C4P C3P C6P 82(5) . 2_645 ?
C2P C3P C6P 56(2) . 2_645 ?
C2P C3P C6P 118(10) 2_645 2_645 ?
C3P C3P C1P 118(10) 2_645 2_645 ?
C3P C3P C1P 104(10) 3_765 2_645 ?
C4P C3P C1P 127(10) 3_765 2_645 ?
C4P C3P C1P 132(10) 2_645 2_645 ?
C4P C3P C1P 148(10) . 2_645 ?
C2P C3P C1P 63(10) . 2_645 ?
C2P C3P C1P 80(10) 2_645 2_645 ?
C6P C3P C1P 117(10) 2_645 2_645 ?
C3P C3P C5P 118(10) 2_645 2_645 ?
C3P C3P C5P 58(10) 3_765 2_645 ?
C4P C3P C5P 49(10) 3_765 2_645 ?
C4P C3P C5P 84(10) 2_645 2_645 ?
C4P C3P C5P 127(8) . 2_645 ?
C2P C3P C5P 42(6) . 2_645 ?
C2P C3P C5P 137(10) 2_645 2_645 ?
C6P C3P C5P 46(7) 2_645 2_645 ?
C1P C3P C5P 79(10) 2_645 2_645 ?
C3P C2P C1P 120.00(5) . . ?
C3P C2P C3P 92(7) . 3_765 ?
C1P C2P C3P 35(4) . 3_765 ?
C3P C2P N1F 150(2) . . ?
C1P C2P N1F 32.3(17) . . ?
C3P C2P N1F 58(7) 3_765 . ?
N1F C1P C5P 120(3) . . ?
N1F C1P C2P 117(3) . . ?
C5P C1P C2P 120.0 . . ?
N1F C1P C1F 37.0(19) . . ?
C5P C1P C1F 103(4) . . ?
C2P C1P C1F 134(4) . . ?
N1F C1P C3P 129(10) . 3_765 ?
C5P C1P C3P 67(8) . 3_765 ?
C2P C1P C3P 65(9) . 3_765 ?
C1F C1P C3P 157(10) . 3_765 ?
N1F C1P S2 53(4) . . ?
C5P C1P S2 113(4) . . ?
C2P C1P S2 89(5) . . ?
C1F C1P S2 89(4) . . ?
C3P C1P S2 77(10) 3_765 . ?
C6P C5P C1P 120.00(5) . . ?
C6P C5P C3P 92(7) . 3_765 ?
C1P C5P C3P 35(3) . 3_765 ?
C6P C5P C6SS 100(5) . . ?
C1P C5P C6SS 77(4) . . ?
C3P C5P C6SS 59(5) 3_765 . ?
C6P C5P S2 120(4) . . ?
C1P C5P S2 43(3) . . ?
C3P C5P S2 39(6) 3_765 . ?
C6SS C5P S2 34.4(9) . . ?
C5P C6P C4P 120.00(6) . . ?
C5P C6P C4P 47(10) . 2_645 ?
C4P C6P C4P 88(10) . 2_645 ?
C5P C6P C3P 42(4) . 3_765 ?
C4P C6P C3P 80(5) . 3_765 ?
C4P C6P C3P 24(5) 2_645 3_765 ?
C5P C6P C6SS 58(4) . . ?
C4P C6P C6SS 98(5) . . ?
C4P C6P C6SS 23(5) 2_645 . ?
C3P C6P C6SS 47(4) 3_765 . ?
C5P C6P C4P 80(5) . 3_765 ?
C4P C6P C4P 47(6) . 3_765 ?
C4P C6P C4P 41(8) 2_645 3_765 ?
C3P C6P C4P 38(3) 3_765 3_765 ?
C6SS C6P C4P 54(5) . 3_765 ?
C5P C6P C3F 107(7) . 5_664 ?
C4P C6P C3F 94(8) . 5_664 ?
C4P C6P C3F 76(7) 2_645 5_664 ?
C3P C6P C3F 98(7) 3_765 5_664 ?
C6SS C6P C3F 54(5) . 5_664 ?
C4P C6P C3F 82(5) 3_765 5_664 ?

_refine_diff_density_max         1.963
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.235



