# Supplementary Information (SI) for RSC Mechanochemistry.
# 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_CPW(p-FPh)ACN
_database_code_depnum_ccdc_archive 'CCDC 2440128'
loop_
_audit_author_name
_audit_author_address
'Chiara Massera'
;University of Parma
Italy
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2025-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 Cu2 F4 N2 O8, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H28 Cu2 F4 N4 O8'
_chemical_formula_weight         847.70
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1124(4)
_cell_length_b                   10.3357(4)
_cell_length_c                   10.4275(4)
_cell_angle_alpha                71.530(4)
_cell_angle_beta                 70.551(4)
_cell_angle_gamma                67.444(4)
_cell_volume                     926.42(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15540
_cell_measurement_temperature    200.15
_cell_measurement_theta_max      32.7070
_cell_measurement_theta_min      2.2330
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            39860
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5335
_reflns_number_total             5631
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Apex V (Bruker, 2016)'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  SHELXL-2019/2
_computing_structure_solution    'SHELXT 2018/2'
_refine_diff_density_max         0.963
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+0.4931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1401
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1S-N1S
 1.137 with sigma of 0.01
 C1S-C2S
 1.456 with sigma of 0.01
 C2S-N1S
 2.593 with sigma of 0.02
 N1S-C1S \\sim N2S-C3S
 with sigma of 0.02
 C1S-C2S \\sim C3S-C4S
 with sigma of 0.02
 N1S-C2S \\sim N2S-C4S
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
H4SB \\sim H4SC \\sim C4S \\sim C3S \\sim N2S \\sim H4SA: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C4S \\sim C3S \\sim N2S: within 1.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.8A
N1S \\sim C1S \\sim C2S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 N1S, C1S, C2S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N1S(0.6) C1S(0.6) C2S(0.6) H2SA(0.6) H2SB(0.6) H2SC(0.6) N2S(0.4)
 C3S(0.4) C4S(0.4) H4SA(0.4) H4SB(0.4) H4SC(0.4)
6.a Free rotating group:
 N1S(C1S,C2S), N2S(C3S,C4S)
6.b Aromatic/amide H refined with riding coordinates:
 C7B(H7B), C4B(H4B), C3B(H3B), C6B(H6B), C3A(H3A), C4A(H4A), C7A(H7A), C6A(H6A)
6.c Idealised Me refined as rotating group:
 C2C(H2CA,H2CB,H2CC), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cu01 Cu 0.38453(3) 0.99385(2) 0.47261(3) 0.02838(10) Uani 1 1 d . . . . .
O1A O 0.3401(2) 0.89055(18) 0.66706(18) 0.0387(3) Uani 1 1 d . . . . .
F1B F 0.9646(2) 0.22752(15) 0.2960(2) 0.0551(4) Uani 1 1 d . . . . .
O2B O 0.72705(17) 0.82227(16) 0.46924(19) 0.0358(3) Uani 1 1 d . . . . .
O1B O 0.52765(19) 0.81319(18) 0.4273(2) 0.0422(4) Uani 1 1 d . . . . .
O2A O 0.5382(2) 0.8992(2) 0.71203(19) 0.0442(4) Uani 1 1 d . . . . .
N1C N 0.2164(2) 0.9608(2) 0.4086(2) 0.0393(4) Uani 1 1 d . . . . .
C7B C 0.8972(2) 0.5649(2) 0.3759(2) 0.0348(4) Uani 1 1 d . . . . .
H7B H 0.950152 0.618928 0.384864 0.042 Uiso 1 1 calc R U . . .
C1A C 0.4251(3) 0.8607(2) 0.7448(2) 0.0350(4) Uani 1 1 d . . . . .
C2B C 0.7441(2) 0.6197(2) 0.3975(2) 0.0290(4) Uani 1 1 d . . . . .
F1A F 0.3044(4) 0.5131(3) 1.2743(2) 0.1093(10) Uani 1 1 d . . . . .
C1B C 0.6606(2) 0.7628(2) 0.4338(2) 0.0305(4) Uani 1 1 d . . . . .
C4B C 0.7407(3) 0.4045(2) 0.3546(3) 0.0387(5) Uani 1 1 d . . . . .
H4B H 0.688474 0.347819 0.349231 0.046 Uiso 1 1 calc R U . . .
C3B C 0.6672(3) 0.5387(2) 0.3864(2) 0.0340(4) Uani 1 1 d . . . . .
H3B H 0.562965 0.575958 0.400853 0.041 Uiso 1 1 calc R U . . .
C5B C 0.8915(3) 0.3567(2) 0.3311(3) 0.0380(5) Uani 1 1 d . . . . .
C6B C 0.9727(3) 0.4321(2) 0.3414(3) 0.0389(5) Uani 1 1 d . . . . .
H6B H 1.077079 0.394358 0.325444 0.047 Uiso 1 1 calc R U . . .
C1C C 0.1428(2) 0.9308(2) 0.3700(2) 0.0338(4) Uani 1 1 d . . . . .
C3A C 0.2664(3) 0.7249(3) 0.9332(3) 0.0464(6) Uani 1 1 d . . . . .
H3A H 0.200803 0.754163 0.874737 0.056 Uiso 1 1 calc R U . . .
C2C C 0.0464(3) 0.8928(3) 0.3205(3) 0.0508(6) Uani 1 1 d . . . . .
H2CA H 0.096473 0.872013 0.227744 0.076 Uiso 1 1 calc R U . . .
H2CB H -0.044876 0.973088 0.315507 0.076 Uiso 1 1 calc R U . . .
H2CC H 0.022854 0.807820 0.385044 0.076 Uiso 1 1 calc R U . . .
C2A C 0.3901(3) 0.7700(3) 0.8873(2) 0.0403(5) Uani 1 1 d . . . . .
C4A C 0.2378(4) 0.6372(4) 1.0641(3) 0.0595(8) Uani 1 1 d . . . . .
H4A H 0.153396 0.605580 1.095979 0.071 Uiso 1 1 calc R U . . .
C7A C 0.4850(5) 0.7243(5) 0.9726(4) 0.0701(10) Uani 1 1 d . . . . .
H7A H 0.571925 0.751849 0.940841 0.084 Uiso 1 1 calc R U . . .
C6A C 0.4553(6) 0.6384(6) 1.1045(4) 0.0890(14) Uani 1 1 d . . . . .
H6A H 0.519319 0.609022 1.164612 0.107 Uiso 1 1 calc R U . . .
C5A C 0.3326(5) 0.5977(4) 1.1453(3) 0.0705(10) Uani 1 1 d . . . . .
N1S N 0.9044(9) 0.9309(8) 1.0395(9) 0.134(3) Uiso 0.6 1 d DG U P A 1
C1S C 0.8741(6) 0.8389(7) 1.0318(6) 0.112(3) Uiso 0.6 1 d DG U P A 1
C2S C 0.8376(8) 0.7199(8) 1.0214(8) 0.0770(18) Uiso 0.6 1 d DG U P A 1
H2SA H 0.928609 0.642157 0.997770 0.116 Uiso 0.6 1 calc R U P A 1
H2SB H 0.783601 0.752531 0.948615 0.116 Uiso 0.6 1 calc R U P A 1
H2SC H 0.776035 0.684880 1.110819 0.116 Uiso 0.6 1 calc R U P A 1
N2S N 0.7637(13) 0.8786(8) 1.0433(12) 0.111(4) Uiso 0.4 1 d DG U P B 2
C3S C 0.8170(10) 0.7638(8) 1.0285(8) 0.135(7) Uiso 0.4 1 d DG U P B 2
C4S C 0.8860(9) 0.6161(8) 1.0116(9) 0.0574(17) Uiso 0.4 1 d DG U P B 2
H4SA H 0.889604 0.611990 0.917832 0.086 Uiso 0.4 1 calc R U P B 2
H4SB H 0.828369 0.556013 1.080945 0.086 Uiso 0.4 1 calc R U P B 2
H4SC H 0.986487 0.580820 1.024635 0.086 Uiso 0.4 1 calc R U P B 2


_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
Cu01 Cu01 2.6378(4) 2_676 ?
Cu01 O1A 1.9603(17) . ?
Cu01 O2B 1.9703(15) 2_676 ?
Cu01 O1B 1.9582(17) . ?
Cu01 O2A 1.9628(18) 2_676 ?
Cu01 N1C 2.191(2) . ?
O1A C1A 1.262(3) . ?
F1B C5B 1.355(2) . ?
O2B C1B 1.261(2) . ?
O1B C1B 1.259(3) . ?
O2A C1A 1.259(3) . ?
N1C C1C 1.126(3) . ?
C7B H7B 0.9500 . ?
C7B C2B 1.395(3) . ?
C7B C6B 1.386(3) . ?
C1A C2A 1.494(3) . ?
C2B C1B 1.493(3) . ?
C2B C3B 1.392(3) . ?
F1A C5A 1.359(4) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.387(3) . ?
C4B C5B 1.371(4) . ?
C3B H3B 0.9500 . ?
C5B C6B 1.377(3) . ?
C6B H6B 0.9500 . ?
C1C C2C 1.458(3) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.385(4) . ?
C3A C4A 1.386(4) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
C2A C7A 1.375(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.350(5) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.388(5) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.354(6) . ?
N1S C1S 1.1375 . ?
C1S C2S 1.4557 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N2S C3S 1.1371 . ?
C3S C4S 1.4559 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

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
O1A Cu01 Cu01 85.84(5) . 2_676 ?
O1A Cu01 O2B 89.92(8) . 2_676 ?
O1A Cu01 O2A 168.39(7) . 2_676 ?
O1A Cu01 N1C 96.84(8) . . ?
O2B Cu01 Cu01 87.51(5) 2_676 2_676 ?
O2B Cu01 N1C 100.50(7) 2_676 . ?
O1B Cu01 Cu01 80.84(5) . 2_676 ?
O1B Cu01 O1A 88.16(8) . . ?
O1B Cu01 O2B 168.30(7) . 2_676 ?
O1B Cu01 O2A 90.71(9) . 2_676 ?
O1B Cu01 N1C 91.18(7) . . ?
O2A Cu01 Cu01 82.58(5) 2_676 2_676 ?
O2A Cu01 O2B 88.85(8) 2_676 2_676 ?
O2A Cu01 N1C 94.73(8) 2_676 . ?
N1C Cu01 Cu01 171.52(6) . 2_676 ?
C1A O1A Cu01 121.03(15) . . ?
C1B O2B Cu01 118.74(14) . 2_676 ?
C1B O1B Cu01 127.27(14) . . ?
C1A O2A Cu01 124.83(15) . 2_676 ?
C1C N1C Cu01 171.9(2) . . ?
C2B C7B H7B 119.8 . . ?
C6B C7B H7B 119.8 . . ?
C6B C7B C2B 120.4(2) . . ?
O1A C1A C2A 117.3(2) . . ?
O2A C1A O1A 125.6(2) . . ?
O2A C1A C2A 117.1(2) . . ?
C7B C2B C1B 121.32(18) . . ?
C3B C2B C7B 119.41(18) . . ?
C3B C2B C1B 119.27(19) . . ?
O2B C1B C2B 118.28(18) . . ?
O1B C1B O2B 125.58(19) . . ?
O1B C1B C2B 116.13(17) . . ?
C3B C4B H4B 121.3 . . ?
C5B C4B H4B 121.3 . . ?
C5B C4B C3B 117.5(2) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B C2B 121.0(2) . . ?
C4B C3B H3B 119.5 . . ?
F1B C5B C4B 117.9(2) . . ?
F1B C5B C6B 118.2(2) . . ?
C4B C5B C6B 123.8(2) . . ?
C7B C6B H6B 121.1 . . ?
C5B C6B C7B 117.9(2) . . ?
C5B C6B H6B 121.1 . . ?
N1C C1C C2C 179.5(3) . . ?
C2A C3A H3A 119.8 . . ?
C2A C3A C4A 120.4(3) . . ?
C4A C3A H3A 119.8 . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C3A C2A C1A 121.1(2) . . ?
C7A C2A C1A 120.0(3) . . ?
C7A C2A C3A 118.9(3) . . ?
C3A C4A H4A 120.7 . . ?
C5A C4A C3A 118.6(3) . . ?
C5A C4A H4A 120.7 . . ?
C2A C7A H7A 119.6 . . ?
C2A C7A C6A 120.8(4) . . ?
C6A C7A H7A 119.6 . . ?
C7A C6A H6A 120.9 . . ?
C5A C6A C7A 118.2(4) . . ?
C5A C6A H6A 120.9 . . ?
C4A C5A F1A 118.9(4) . . ?
C4A C5A C6A 123.1(3) . . ?
C6A C5A F1A 118.0(4) . . ?
N1S C1S C2S 179.1 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C3S C4S 179.1 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 O1A C1A O2A 4.6(3) . . . . ?
Cu01 O1A C1A C2A -174.43(15) . . . . ?
Cu01 O2B C1B O1B 2.6(3) 2_676 . . . ?
Cu01 O2B C1B C2B -176.68(14) 2_676 . . . ?
Cu01 O1B C1B O2B -1.2(4) . . . . ?
Cu01 O1B C1B C2B 178.07(15) . . . . ?
Cu01 O2A C1A O1A -3.7(4) 2_676 . . . ?
Cu01 O2A C1A C2A 175.31(15) 2_676 . . . ?
O1A C1A C2A C3A -2.1(3) . . . . ?
O1A C1A C2A C7A 174.8(3) . . . . ?
F1B C5B C6B C7B 179.3(2) . . . . ?
O2A C1A C2A C3A 178.8(2) . . . . ?
O2A C1A C2A C7A -4.3(4) . . . . ?
C7B C2B C1B O2B -12.6(3) . . . . ?
C7B C2B C1B O1B 168.1(2) . . . . ?
C7B C2B C3B C4B 0.1(3) . . . . ?
C1A C2A C7A C6A -179.1(4) . . . . ?
C2B C7B C6B C5B -0.7(4) . . . . ?
C1B C2B C3B C4B -179.2(2) . . . . ?
C4B C5B C6B C7B -0.9(4) . . . . ?
C3B C2B C1B O2B 166.8(2) . . . . ?
C3B C2B C1B O1B -12.6(3) . . . . ?
C3B C4B C5B F1B -178.2(2) . . . . ?
C3B C4B C5B C6B 2.0(4) . . . . ?
C5B C4B C3B C2B -1.6(3) . . . . ?
C6B C7B C2B C1B -179.6(2) . . . . ?
C6B C7B C2B C3B 1.1(3) . . . . ?
C3A C2A C7A C6A -2.2(6) . . . . ?
C3A C4A C5A F1A 179.3(3) . . . . ?
C3A C4A C5A C6A -0.7(7) . . . . ?
C2A C3A C4A C5A 0.3(5) . . . . ?
C2A C7A C6A C5A 1.8(7) . . . . ?
C4A C3A C2A C1A 178.1(3) . . . . ?
C4A C3A C2A C7A 1.1(5) . . . . ?
C7A C6A C5A F1A 179.7(4) . . . . ?
C7A C6A C5A C4A -0.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_op-TPPM-mCPW(pFPh)
_database_code_depnum_ccdc_archive 'CCDC 2440129'
loop_
_audit_author_name
_audit_author_address
'Chiara Massera'
;University of Parma
Italy
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2025-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C87 H56 Cu3 F6 N4 O12, 1.5(C7 H5 F O2)'
_chemical_formula_sum            'C97.50 H63.50 Cu3 F7.50 N4 O15'
_chemical_formula_weight         1864.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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'
Cu Cu 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   25.632(11)
_cell_length_b                   7.653(2)
_cell_length_c                   23.063(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.12(3)
_cell_angle_gamma                90
_cell_volume                     4478(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.003
_exptl_crystal_size_mid          0.0004
_exptl_crystal_size_min          0.0004
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3794
_diffrn_reflns_av_unetI/netI     0.3337
_diffrn_reflns_Laue_measured_fraction_full 0.693
_diffrn_reflns_Laue_measured_fraction_max 0.693
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14061
_diffrn_reflns_point_group_measured_fraction_full 0.693
_diffrn_reflns_point_group_measured_fraction_max 0.693
_diffrn_reflns_theta_full        1.066
_diffrn_reflns_theta_max         1.066
_diffrn_reflns_theta_min         0.052
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'ASI MEDIPIX'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'single-electron detector MEDIPIX'
_diffrn_measured_fraction_theta_full 0.693
_diffrn_measured_fraction_theta_max 0.693
_diffrn_measurement_device       'Transmission Electron Microscope'
_diffrn_measurement_device_type  'Zeiss Libra 120'
_diffrn_measurement_method       ?
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_diffrn_source                   '120 kV Electron Microscope'
_diffrn_source_type              'LaB6 gun'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1744
_reflns_number_total             4472
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  SHELXL-2019/2
_computing_structure_solution    SHELXT-2018/2
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       78(20)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4472
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.3893
_refine_ls_R_factor_gt           0.2653
_refine_ls_restrained_S_all      1.386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5388
_refine_ls_wR_factor_ref         0.6123
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 F1G-C5G
 1.42 with sigma of 0.02
 F1M-C5M
 1.42 with sigma of 0.02
 F1PB-C5PB
 1.2 with sigma of 0.02
 C6M-F1M \\sim F1M-C4M
 with sigma of 0.02
 C4PB-F1PB \\sim F1PB-C6PB
 with sigma of 0.02
 C6PA-F1PA \\sim F1PA-C4PA
 with sigma of 0.02
 F1G-C6G \\sim C6G-C4G
 with sigma of 0.02
 C7B-C6B \\sim C6B-C5B \\sim C5B-C4B \\sim N1A-C10A \\sim C3B-C2B \\sim C7B-C2B
\\sim C4B-C3B
 with sigma of 0.02
 C5A-C4A \\sim C4A-C3A \\sim C3A-C2A \\sim C7A-C2A \\sim Cu2-O2PA \\sim C7A-C6A
\\sim C6A-C5A
 with sigma of 0.02
3. Restrained planarity
 C6PA, C5PA, F1PA, C4PA, C7PA, C3PA, C2PA
 with sigma of 0.1
 C3G, C2G, C7G, C6G, C5G, C4G, F1G
 with sigma of 0.1
 C3PB, C4PB, C5PB, C6PB, C7PB, C2PB, F1PB
 with sigma of 0.1
 C2M, C3M, C4M, C5M, C6M, C7M, F1M
 with sigma of 0.1
 C9B, C8B, C12B, C11B, N1B, C10B
 with sigma of 0.1
 C7PA, C2PA, C3PA, C4PA, C5PA, C6PA
 with sigma of 0.1
 C8B, N1B, C11B, C9B, C10B, C12B
 with sigma of 0.1
 O2G, C1G, O1G, C2G
 with sigma of 0.1
 O1G, C1G, O2G, C2G
 with sigma of 0.1
 O2G, C1G, O1G, H1G, C2G
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Others
 Fixed Sof: C4G(0.75) H4G(0.75) C3G(0.75) H3G(0.75) C2G(0.75) C7G(0.75)
 H7G(0.75) C6G(0.75) H6G(0.75) C5G(0.75) O1G(0.75) H1G(0.75) C1G(0.75)
 O2G(0.75) F1G(0.75)
6.a Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C3B(H3B), C6A(H6A), C6B(H6B), C4B(H4B), C4A(H4A), C3A(H3A),
 C11B(H11B), C12A(H12A), C10A(H10A), C9B(H9B), C10B(H10B), C12B(H12B),
 C11A(H11A), C7B(H7B), C9A(H9A), C3PA(H3PA), C4PA(H4PA), C6PA(H6PA), C7PA(H7PA),
  C4G(H4G), C3G(H3G), C7G(H7G), C6G(H6G), C6PB(H6PB), C7PB(H7PB), C3PB(H3PB),
 C4PB(H4PB), C3M(H3M), C4M(H4M), C6M(H6M), C7M(H7M)
6.b Fitted hexagon refined as free rotating group:
 C2PA(C3PA,C4PA,C5PA,C6PA,C7PA), C4G(C3G,C2G,C7G,C6G,C5G), C5PB(C6PB,C7PB,C2PB,
 C3PB,C4PB), C2M(C3M,C4M,C5M,C6M,C7M)
6.c Idealised tetrahedral OH refined as rotating group:
 O1G(H1G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu2 Cu -0.0268(3) -1.3757(7) -0.9795(4) 0.0375(18) Uiso 1 1 d D U . . .
Cu1 Cu 0.000000 0.500000 -0.500000 0.066(3) Uiso 1 2 d S U P . .
C1PB C -0.0884(13) -1.642(3) -1.0561(15) 0.066(6) Uiso 1 1 d . U . . .
C7A C -0.2360(7) -0.1897(15) -0.6842(8) 0.020(4) Uiso 1 1 d D U . . .
H7A H -0.272076 -0.170097 -0.691901 0.024 Uiso 1 1 calc R U . . .
C2A C -0.2124(7) -0.3350(18) -0.7106(10) 0.033(5) Uiso 1 1 d D U . . .
C3B C -0.1900(7) -0.7224(16) -0.7598(10) 0.032(4) Uiso 1 1 d D U . . .
H3B H -0.188632 -0.736076 -0.719538 0.038 Uiso 1 1 calc R U . . .
C2B C -0.2197(6) -0.5836(16) -0.7866(7) 0.013(4) Uiso 1 1 d D U . . .
C8B C -0.1333(7) -0.9476(19) -0.8813(8) 0.026(4) Uiso 1 1 d . U . . .
N1B N -0.0768(7) -1.1884(18) -0.9415(8) 0.028(4) Uiso 1 1 d . U . . .
C5B C -0.1619(7) -0.8246(17) -0.8486(7) 0.020(4) Uiso 1 1 d D U . . .
O2PA O -0.0280(11) -1.504(2) -0.9282(10) 0.078(6) Uiso 1 1 d D U . . .
C8A C -0.1100(10) 0.052(2) -0.6044(12) 0.035(5) Uiso 1 1 d . U . . .
C6A C -0.2025(6) -0.0750(19) -0.6457(8) 0.029(4) Uiso 1 1 d D U . . .
H6A H -0.218812 0.004810 -0.623715 0.035 Uiso 1 1 calc R U . . .
C5A C -0.1454(7) -0.0746(18) -0.6385(10) 0.033(4) Uiso 1 1 d D U . . .
C6B C -0.1916(8) -0.6891(17) -0.8744(10) 0.039(5) Uiso 1 1 d D U . . .
H6B H -0.193862 -0.678831 -0.914857 0.047 Uiso 1 1 calc R U . . .
N1A N -0.0479(10) 0.321(2) -0.5439(13) 0.054(5) Uiso 1 1 d D U . . .
C4B C -0.1628(7) -0.8388(19) -0.7888(8) 0.028(4) Uiso 1 1 d D U . . .
H4B H -0.144579 -0.929479 -0.768148 0.034 Uiso 1 1 calc R U . . .
C4A C -0.1215(8) -0.2218(17) -0.6642(9) 0.035(5) Uiso 1 1 d D U . . .
H4A H -0.085287 -0.240019 -0.656740 0.042 Uiso 1 1 calc R U . . .
C3A C -0.1552(6) -0.340(2) -0.7018(8) 0.030(4) Uiso 1 1 d D U . . .
H3A H -0.138926 -0.425344 -0.721757 0.036 Uiso 1 1 calc R U . . .
C1PA C 0.0024(10) -1.673(2) -0.9056(12) 0.044(5) Uiso 1 1 d . U . . .
C11B C -0.0848(7) -1.0281(19) -0.9610(9) 0.026(4) Uiso 1 1 d . U . . .
H11B H -0.072024 -0.996257 -0.995285 0.031 Uiso 1 1 calc R U . . .
C12A C -0.1352(11) 0.225(2) -0.5978(12) 0.052(6) Uiso 1 1 d . U . . .
H12A H -0.170006 0.250493 -0.612665 0.063 Uiso 1 1 calc R U . . .
C1 C -0.250000 -0.456(3) -0.750000 0.035(6) Uiso 1 2 d S U P . .
O1PA O 0.0270(10) -1.760(2) -0.9427(12) 0.054(5) Uiso 1 1 d . U . . .
C10A C -0.0263(11) 0.162(2) -0.5546(12) 0.058(6) Uiso 1 1 d D U . . .
H10A H 0.009086 0.140217 -0.541526 0.070 Uiso 1 1 calc R U . . .
C9B C -0.1243(7) -1.125(2) -0.8614(9) 0.030(4) Uiso 1 1 d . U . . .
H9B H -0.137347 -1.165443 -0.828178 0.036 Uiso 1 1 calc R U . . .
O1PB O -0.0428(12) -1.727(3) -1.0542(15) 0.080(7) Uiso 1 1 d . U . . .
C10B C -0.0960(8) -1.232(2) -0.8929(10) 0.032(4) Uiso 1 1 d . U . . .
H10B H -0.089581 -1.344973 -0.879045 0.038 Uiso 1 1 calc R U . . .
O2PB O -0.0879(12) -1.516(3) -1.0227(15) 0.084(7) Uiso 1 1 d . U . . .
C12B C -0.1132(8) -0.897(2) -0.9311(10) 0.043(5) Uiso 1 1 d . U . . .
H12B H -0.117468 -0.783651 -0.945244 0.052 Uiso 1 1 calc R U . . .
C11A C -0.0989(11) 0.349(3) -0.5651(14) 0.056(6) Uiso 1 1 d . U . . .
H11A H -0.112387 0.459063 -0.558348 0.067 Uiso 1 1 calc R U . . .
C7B C -0.2187(8) -0.566(2) -0.8461(8) 0.037(5) Uiso 1 1 d D U . . .
H7B H -0.235862 -0.473099 -0.866762 0.045 Uiso 1 1 calc R U . . .
C9A C -0.0580(11) 0.029(3) -0.5858(14) 0.053(6) Uiso 1 1 d . U . . .
H9A H -0.042438 -0.077126 -0.593413 0.063 Uiso 1 1 calc R U . . .
C2PA C 0.0015(7) -1.7800(17) -0.8504(7) 0.045(5) Uiso 1 1 d G U . . .
C3PA C -0.0160(8) -1.6950(15) -0.8034(9) 0.080(7) Uiso 1 1 d G U . . .
H3PA H -0.026274 -1.578488 -0.806901 0.096 Uiso 1 1 calc R U . . .
C4PA C -0.0180(8) -1.784(2) -0.7512(8) 0.110(10) Uiso 1 1 d DG U . . .
H4PA H -0.029644 -1.727112 -0.719832 0.131 Uiso 1 1 calc R U . . .
C5PA C -0.0026(7) -1.958(2) -0.7460(7) 0.098(9) Uiso 1 1 d G U . . .
C6PA C 0.0148(7) -2.0432(16) -0.7930(8) 0.104(9) Uiso 1 1 d DG U . . .
H6PA H 0.025150 -2.159671 -0.789476 0.125 Uiso 1 1 calc R U . . .
C7PA C 0.0169(8) -1.9541(17) -0.8451(8) 0.075(7) Uiso 1 1 d G U . . .
H7PA H 0.028520 -2.011051 -0.876545 0.090 Uiso 1 1 calc R U . . .
C1M C -0.0474(13) 0.477(3) -0.4053(16) 0.074(7) Uiso 1 1 d . U . . .
O7 O -0.0228(16) 0.347(4) -0.4045(19) 0.110(9) Uiso 1 1 d . U . . .
C4G C -0.2006(12) -0.326(3) -0.4971(14) 0.129(14) Uiso 0.75 1 d DG U P . .
H4G H -0.188933 -0.439788 -0.501286 0.154 Uiso 0.75 1 calc R U P . .
C3G C -0.1646(10) -0.194(4) -0.4796(14) 0.115(13) Uiso 0.75 1 d G U P . .
H3G H -0.128804 -0.219311 -0.472080 0.138 Uiso 0.75 1 calc R U P . .
C2G C -0.1821(12) -0.024(3) -0.4734(13) 0.111(12) Uiso 0.75 1 d G U P . .
C7G C -0.2356(13) 0.014(3) -0.4847(14) 0.116(13) Uiso 0.75 1 d G U P . .
H7G H -0.247286 0.127749 -0.480571 0.139 Uiso 0.75 1 calc R U P . .
C6G C -0.2716(11) -0.118(4) -0.5022(14) 0.137(15) Uiso 0.75 1 d DG U P . .
H6G H -0.307415 -0.092724 -0.509777 0.165 Uiso 0.75 1 calc R U P . .
C5G C -0.2541(12) -0.288(3) -0.5084(12) 0.097(11) Uiso 0.75 1 d DG U P . .
C5PB C -0.2310(11) -1.814(3) -1.1577(11) 0.187(17) Uiso 1 1 d DG U . . .
C6PB C -0.1869(12) -1.922(2) -1.1485(12) 0.195(17) Uiso 1 1 d DG U . . .
H6PB H -0.187970 -2.032396 -1.165170 0.234 Uiso 1 1 calc R U . . .
C7PB C -0.1412(11) -1.863(3) -1.1143(12) 0.114(10) Uiso 1 1 d G U . . .
H7PB H -0.111659 -1.935287 -1.108118 0.136 Uiso 1 1 calc R U . . .
C2PB C -0.1396(10) -1.698(3) -1.0894(11) 0.084(8) Uiso 1 1 d G U . . .
C3PB C -0.1837(12) -1.590(2) -1.0986(12) 0.151(13) Uiso 1 1 d G U . . .
H3PB H -0.182606 -1.479492 -1.081958 0.181 Uiso 1 1 calc R U . . .
C4PB C -0.2294(11) -1.648(3) -1.1328(13) 0.209(18) Uiso 1 1 d DG U . . .
H4PB H -0.258918 -1.576598 -1.139009 0.251 Uiso 1 1 calc R U . . .
C2M C -0.0770(11) 0.524(3) -0.3552(12) 0.104(9) Uiso 1 1 d G U . . .
C3M C -0.0958(12) 0.693(3) -0.3510(12) 0.116(11) Uiso 1 1 d G U . . .
H3M H -0.089307 0.777421 -0.378282 0.139 Uiso 1 1 calc R U . . .
C4M C -0.1243(13) 0.737(2) -0.3062(14) 0.126(11) Uiso 1 1 d DG U . . .
H4M H -0.136905 0.850403 -0.303354 0.151 Uiso 1 1 calc R U . . .
C5M C -0.1340(12) 0.612(2) -0.2654(12) 0.144(13) Uiso 1 1 d DG U . . .
C6M C -0.1152(13) 0.442(2) -0.2696(13) 0.128(11) Uiso 1 1 d DG U . . .
H6M H -0.121720 0.358451 -0.242378 0.153 Uiso 1 1 calc R U . . .
C7M C -0.0867(13) 0.399(2) -0.3145(14) 0.123(11) Uiso 1 1 d G U . . .
H7M H -0.074122 0.285465 -0.317306 0.148 Uiso 1 1 calc R U . . .
F1PA F -0.0042(12) -2.039(4) -0.6988(17) 0.140(12) Uiso 1 1 d D U . . .
O25 O -0.0563(12) 0.571(3) -0.4543(16) 0.082(7) Uiso 1 1 d . U . . .
O1G O -0.098(2) 0.046(6) -0.447(3) 0.138(15) Uiso 0.75 1 d . U P . .
H1G H -0.076045 0.120666 -0.434063 0.207 Uiso 0.75 1 calc R U P . .
C1G C -0.144(2) 0.113(7) -0.4536(16) 0.126(15) Uiso 0.75 1 d . U P . .
F1M F -0.1627(19) 0.657(4) -0.2197(18) 0.160(14) Uiso 1 1 d D U . . .
O2G O -0.153(3) 0.265(8) -0.444(3) 0.162(18) Uiso 0.75 1 d . U P . .
F1G F -0.2913(19) -0.418(5) -0.529(2) 0.20(3) Uiso 0.75 1 d D U P . .
F1PB F -0.2707(14) -1.865(5) -1.1860(18) 0.23(2) Uiso 1 1 d D U . . .

_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
Cu2 Cu2 2.600(11) 3_523 ?
Cu2 N1B 2.187(14) . ?
Cu2 O2PA 1.544(15) . ?
Cu2 O1PA 2.07(2) 3_523 ?
Cu2 O1PB 2.00(4) 3_523 ?
Cu2 O2PB 2.04(4) . ?
Cu1 N1A 2.01(3) 3_564 ?
Cu1 N1A 2.01(3) . ?
Cu1 O25 1.98(2) 3_564 ?
Cu1 O25 1.98(2) . ?
C1PB O1PB 1.33(4) . ?
C1PB O2PB 1.23(3) . ?
C1PB C2PB 1.49(4) . ?
C7A H7A 0.9300 . ?
C7A C2A 1.440(13) . ?
C7A C6A 1.442(14) . ?
C2A C3A 1.454(15) . ?
C2A C1 1.54(2) . ?
C3B H3B 0.9300 . ?
C3B C2B 1.400(14) . ?
C3B C4B 1.363(14) . ?
C2B C1 1.568(19) . ?
C2B C7B 1.383(15) . ?
C8B C5B 1.47(2) . ?
C8B C9B 1.44(2) . ?
C8B C12B 1.38(2) . ?
N1B C11B 1.31(2) . ?
N1B C10B 1.33(2) . ?
C5B C6B 1.372(14) . ?
C5B C4B 1.386(15) . ?
O2PA C1PA 1.56(3) . ?
C8A C5A 1.48(3) . ?
C8A C12A 1.49(2) . ?
C8A C9A 1.35(4) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.448(15) . ?
C5A C4A 1.449(13) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.387(14) . ?
N1A C10A 1.375(15) . ?
N1A C11A 1.35(4) . ?
C4B H4B 0.9300 . ?
C4A H4A 0.9300 . ?
C4A C3A 1.451(15) . ?
C3A H3A 0.9300 . ?
C1PA O1PA 1.31(2) . ?
C1PA C2PA 1.52(3) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.47(2) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.47(4) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.43(4) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.37(2) . ?
C10B H10B 0.9300 . ?
C12B H12B 0.9300 . ?
C11A H11A 0.9300 . ?
C7B H7B 0.9300 . ?
C9A H9A 0.9300 . ?
C2PA C3PA 1.3900 . ?
C2PA C7PA 1.3900 . ?
C3PA H3PA 0.9300 . ?
C3PA C4PA 1.3900 . ?
C4PA H4PA 0.9300 . ?
C4PA C5PA 1.3900 . ?
C5PA C6PA 1.3900 . ?
C5PA F1PA 1.26(4) . ?
C6PA H6PA 0.9300 . ?
C6PA C7PA 1.3900 . ?
C7PA H7PA 0.9300 . ?
C1M O7 1.18(4) . ?
C1M C2M 1.51(3) . ?
C1M O25 1.33(5) . ?
C4G H4G 0.9300 . ?
C4G C3G 1.3900 . ?
C4G C5G 1.3900 . ?
C3G H3G 0.9300 . ?
C3G C2G 1.3900 . ?
C2G C7G 1.3900 . ?
C2G C1G 1.46(6) . ?
C7G H7G 0.9300 . ?
C7G C6G 1.3900 . ?
C6G H6G 0.9300 . ?
C6G C5G 1.3900 . ?
C5G F1G 1.412(19) . ?
C5PB C6PB 1.3900 . ?
C5PB C4PB 1.3900 . ?
C5PB F1PB 1.19(2) . ?
C6PB H6PB 0.9300 . ?
C6PB C7PB 1.3900 . ?
C7PB H7PB 0.9300 . ?
C7PB C2PB 1.3900 . ?
C2PB C3PB 1.3900 . ?
C3PB H3PB 0.9300 . ?
C3PB C4PB 1.3900 . ?
C4PB H4PB 0.9300 . ?
C2M C3M 1.3900 . ?
C2M C7M 1.3900 . ?
C3M H3M 0.9300 . ?
C3M C4M 1.3900 . ?
C4M H4M 0.9300 . ?
C4M C5M 1.3900 . ?
C5M C6M 1.3900 . ?
C5M F1M 1.411(18) . ?
C6M H6M 0.9300 . ?
C6M C7M 1.3900 . ?
C7M H7M 0.9300 . ?
O1G H1G 0.8200 . ?
O1G C1G 1.29(6) . ?
C1G O2G 1.21(6) . ?

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
N1B Cu2 Cu2 173.9(5) . 3_523 ?
O2PA Cu2 Cu2 83.2(8) . 3_523 ?
O2PA Cu2 N1B 91.9(9) . . ?
O2PA Cu2 O1PA 170.4(12) . 3_523 ?
O2PA Cu2 O1PB 93.8(14) . 3_523 ?
O2PA Cu2 O2PB 86.6(14) . . ?
O1PA Cu2 Cu2 89.4(6) 3_523 3_523 ?
O1PA Cu2 N1B 95.0(7) 3_523 . ?
O1PB Cu2 Cu2 86.6(7) 3_523 3_523 ?
O1PB Cu2 N1B 97.3(8) 3_523 . ?
O1PB Cu2 O1PA 91.9(11) 3_523 3_523 ?
O1PB Cu2 O2PB 167.5(9) 3_523 . ?
O2PB Cu2 Cu2 81.1(8) . 3_523 ?
O2PB Cu2 N1B 95.1(8) . . ?
O2PB Cu2 O1PA 86.2(12) . 3_523 ?
N1A Cu1 N1A 180.0(15) 3_564 . ?
O25 Cu1 N1A 91.0(11) . . ?
O25 Cu1 N1A 89.0(11) 3_564 . ?
O25 Cu1 N1A 91.0(11) 3_564 3_564 ?
O25 Cu1 N1A 89.0(11) . 3_564 ?
O25 Cu1 O25 180.0(12) . 3_564 ?
O1PB C1PB C2PB 125(2) . . ?
O2PB C1PB O1PB 115(4) . . ?
O2PB C1PB C2PB 119(3) . . ?
C2A C7A H7A 120.6 . . ?
C2A C7A C6A 118.8(15) . . ?
C6A C7A H7A 120.6 . . ?
C7A C2A C3A 115.9(15) . . ?
C7A C2A C1 116.7(14) . . ?
C3A C2A C1 127.0(11) . . ?
C2B C3B H3B 117.9 . . ?
C4B C3B H3B 117.9 . . ?
C4B C3B C2B 124.3(17) . . ?
C3B C2B C1 121.1(11) . . ?
C7B C2B C3B 115.3(14) . . ?
C7B C2B C1 123.6(12) . . ?
C9B C8B C5B 120.5(13) . . ?
C12B C8B C5B 121.5(15) . . ?
C12B C8B C9B 117.9(14) . . ?
C11B N1B Cu2 123.2(11) . . ?
C11B N1B C10B 117.6(14) . . ?
C10B N1B Cu2 118.9(12) . . ?
C6B C5B C8B 123.3(14) . . ?
C6B C5B C4B 113.9(14) . . ?
C4B C5B C8B 122.8(14) . . ?
Cu2 O2PA C1PA 136.1(15) . . ?
C5A C8A C12A 113(2) . . ?
C9A C8A C5A 125.9(17) . . ?
C9A C8A C12A 120(2) . . ?
C7A C6A H6A 117.4 . . ?
C7A C6A C5A 125.1(15) . . ?
C5A C6A H6A 117.4 . . ?
C6A C5A C8A 126.7(13) . . ?
C6A C5A C4A 115.5(16) . . ?
C4A C5A C8A 117.6(15) . . ?
C5B C6B H6B 116.8 . . ?
C5B C6B C7B 126.4(18) . . ?
C7B C6B H6B 116.8 . . ?
C10A N1A Cu1 118(2) . . ?
C11A N1A Cu1 124.3(14) . . ?
C11A N1A C10A 118(3) . . ?
C3B C4B C5B 121.2(16) . . ?
C3B C4B H4B 119.4 . . ?
C5B C4B H4B 119.4 . . ?
C5A C4A H4A 120.7 . . ?
C5A C4A C3A 118.6(17) . . ?
C3A C4A H4A 120.7 . . ?
C2A C3A H3A 117.6 . . ?
C4A C3A C2A 124.8(15) . . ?
C4A C3A H3A 117.6 . . ?
O1PA C1PA O2PA 118(2) . . ?
O1PA C1PA C2PA 110.0(17) . . ?
C2PA C1PA O2PA 131.2(14) . . ?
N1B C11B H11B 118.6 . . ?
N1B C11B C12B 122.7(15) . . ?
C12B C11B H11B 118.6 . . ?
C8A C12A H12A 123.9 . . ?
C11A C12A C8A 112(3) . . ?
C11A C12A H12A 123.9 . . ?
C2A C1 C2A 106.0(18) 2_453 . ?
C2A C1 C2B 112.2(7) . . ?
C2A C1 C2B 111.9(9) . 2_453 ?
C2A C1 C2B 111.9(9) 2_453 . ?
C2A C1 C2B 112.2(7) 2_453 2_453 ?
C2B C1 C2B 102.7(16) . 2_453 ?
C1PA O1PA Cu2 111.5(15) . 3_523 ?
N1A C10A H10A 119.8 . . ?
N1A C10A C9A 120(3) . . ?
C9A C10A H10A 119.8 . . ?
C8B C9B H9B 121.2 . . ?
C10B C9B C8B 117.7(15) . . ?
C10B C9B H9B 121.2 . . ?
C1PB O1PB Cu2 123(2) . 3_523 ?
N1B C10B C9B 126.0(17) . . ?
N1B C10B H10B 117.0 . . ?
C9B C10B H10B 117.0 . . ?
C1PB O2PB Cu2 131(2) . . ?
C8B C12B C11B 118.0(17) . . ?
C8B C12B H12B 121.0 . . ?
C11B C12B H12B 121.0 . . ?
N1A C11A C12A 127(2) . . ?
N1A C11A H11A 116.7 . . ?
C12A C11A H11A 116.7 . . ?
C2B C7B C6B 118.7(16) . . ?
C2B C7B H7B 120.6 . . ?
C6B C7B H7B 120.6 . . ?
C8A C9A C10A 122(2) . . ?
C8A C9A H9A 119.0 . . ?
C10A C9A H9A 119.0 . . ?
C3PA C2PA C1PA 116.6(11) . . ?
C3PA C2PA C7PA 120.0 . . ?
C7PA C2PA C1PA 123.4(11) . . ?
C2PA C3PA H3PA 120.0 . . ?
C2PA C3PA C4PA 120.0 . . ?
C4PA C3PA H3PA 120.0 . . ?
C3PA C4PA H4PA 120.0 . . ?
C5PA C4PA C3PA 120.0 . . ?
C5PA C4PA H4PA 120.0 . . ?
C6PA C5PA C4PA 120.0 . . ?
F1PA C5PA C4PA 120.1(8) . . ?
F1PA C5PA C6PA 119.9(8) . . ?
C5PA C6PA H6PA 120.0 . . ?
C5PA C6PA C7PA 120.0 . . ?
C7PA C6PA H6PA 120.0 . . ?
C2PA C7PA H7PA 120.0 . . ?
C6PA C7PA C2PA 120.0 . . ?
C6PA C7PA H7PA 120.0 . . ?
O7 C1M C2M 121(3) . . ?
O7 C1M O25 120(3) . . ?
O25 C1M C2M 118(2) . . ?
C3G C4G H4G 120.0 . . ?
C3G C4G C5G 120.0 . . ?
C5G C4G H4G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C3G C2G C1G 120(3) . . ?
C7G C2G C3G 120.0 . . ?
C7G C2G C1G 120(3) . . ?
C2G C7G H7G 120.0 . . ?
C2G C7G C6G 120.0 . . ?
C6G C7G H7G 120.0 . . ?
C7G C6G H6G 120.0 . . ?
C7G C6G C5G 120.0 . . ?
C5G C6G H6G 120.0 . . ?
C4G C5G F1G 121.2(19) . . ?
C6G C5G C4G 120.0 . . ?
C6G C5G F1G 118.7(19) . . ?
C6PB C5PB C4PB 120.0 . . ?
F1PB C5PB C6PB 120.1(9) . . ?
F1PB C5PB C4PB 119.8(9) . . ?
C5PB C6PB H6PB 120.0 . . ?
C5PB C6PB C7PB 120.0 . . ?
C7PB C6PB H6PB 120.0 . . ?
C6PB C7PB H7PB 120.0 . . ?
C2PB C7PB C6PB 120.0 . . ?
C2PB C7PB H7PB 120.0 . . ?
C7PB C2PB C1PB 116.8(18) . . ?
C3PB C2PB C1PB 123.2(18) . . ?
C3PB C2PB C7PB 120.0 . . ?
C2PB C3PB H3PB 120.0 . . ?
C2PB C3PB C4PB 120.0 . . ?
C4PB C3PB H3PB 120.0 . . ?
C5PB C4PB H4PB 120.0 . . ?
C3PB C4PB C5PB 120.0 . . ?
C3PB C4PB H4PB 120.0 . . ?
C3M C2M C1M 119.5(16) . . ?
C3M C2M C7M 120.0 . . ?
C7M C2M C1M 120.5(16) . . ?
C2M C3M H3M 120.0 . . ?
C4M C3M C2M 120.0 . . ?
C4M C3M H3M 120.0 . . ?
C3M C4M H4M 120.0 . . ?
C3M C4M C5M 120.0 . . ?
C5M C4M H4M 120.0 . . ?
C4M C5M F1M 119.8(8) . . ?
C6M C5M C4M 120.0 . . ?
C6M C5M F1M 120.2(8) . . ?
C5M C6M H6M 120.0 . . ?
C5M C6M C7M 120.0 . . ?
C7M C6M H6M 120.0 . . ?
C2M C7M H7M 120.0 . . ?
C6M C7M C2M 120.0 . . ?
C6M C7M H7M 120.0 . . ?
C1M O25 Cu1 105(2) . . ?
C1G O1G H1G 109.5 . . ?
O1G C1G C2G 109(5) . . ?
O2G C1G C2G 128(6) . . ?
O2G C1G O1G 124(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 Cu2 O2PA C1PA 15(3) 3_523 . . . ?
Cu2 N1B C11B C12B -172.5(15) . . . . ?
Cu2 N1B C10B C9B 174.7(16) . . . . ?
Cu2 O2PA C1PA O1PA -20(4) . . . . ?
Cu2 O2PA C1PA C2PA 173(2) . . . . ?
Cu1 N1A C10A C9A -179.8(17) . . . . ?
Cu1 N1A C11A C12A 179.4(16) . . . . ?
C1PB C2PB C3PB C4PB 177(2) . . . . ?
C7A C2A C3A C4A 7(3) . . . . ?
C7A C2A C1 C2A 45.3(11) . . . 2_453 ?
C7A C2A C1 C2B 167.8(14) . . . . ?
C7A C2A C1 C2B -77.3(18) . . . 2_453 ?
C7A C6A C5A C8A 173.1(18) . . . . ?
C7A C6A C5A C4A -12(3) . . . . ?
C2A C7A C6A C5A 11(2) . . . . ?
C3B C2B C1 C2A 71.1(19) . . . . ?
C3B C2B C1 C2A -169.8(14) . . . 2_453 ?
C3B C2B C1 C2B -49.3(12) . . . 2_453 ?
C3B C2B C7B C6B 4(2) . . . . ?
C2B C3B C4B C5B 2(3) . . . . ?
C8B C5B C6B C7B -178.5(18) . . . . ?
C8B C5B C4B C3B -179.8(17) . . . . ?
C8B C9B C10B N1B -2(2) . . . . ?
N1B Cu2 O2PA C1PA -168(3) . . . . ?
N1B C11B C12B C8B -1.9(18) . . . . ?
C5B C8B C9B C10B -178.1(19) . . . . ?
C5B C8B C12B C11B 179.7(18) . . . . ?
C5B C6B C7B C2B -5(3) . . . . ?
O2PA C1PA O1PA Cu2 8(3) . . . 3_523 ?
O2PA C1PA C2PA C3PA -22(3) . . . . ?
O2PA C1PA C2PA C7PA 158(2) . . . . ?
C8A C5A C4A C3A -175.1(17) . . . . ?
C8A C12A C11A N1A 2(3) . . . . ?
C6A C7A C2A C3A -8(2) . . . . ?
C6A C7A C2A C1 178.5(13) . . . . ?
C6A C5A C4A C3A 9(2) . . . . ?
C5A C8A C12A C11A -178.5(17) . . . . ?
C5A C8A C9A C10A 177.7(19) . . . . ?
C5A C4A C3A C2A -8(2) . . . . ?
C6B C5B C4B C3B -2(2) . . . . ?
N1A C10A C9A C8A -2(4) . . . . ?
C4B C3B C2B C1 179.8(16) . . . . ?
C4B C3B C2B C7B -2(2) . . . . ?
C4B C5B C6B C7B 4(3) . . . . ?
C3A C2A C1 C2A -128(2) . . . 2_453 ?
C3A C2A C1 C2B -5(2) . . . . ?
C3A C2A C1 C2B 109.8(18) . . . 2_453 ?
C1PA C2PA C3PA C4PA -180.0(18) . . . . ?
C1PA C2PA C7PA C6PA 180(2) . . . . ?
C11B N1B C10B C9B 1(2) . . . . ?
C12A C8A C5A C6A -25(3) . . . . ?
C12A C8A C5A C4A 159.9(16) . . . . ?
C12A C8A C9A C10A 6(4) . . . . ?
C1 C2A C3A C4A 179.6(16) . . . . ?
C1 C2B C7B C6B -178.5(16) . . . . ?
O1PA C1PA C2PA C3PA 170.4(19) . . . . ?
O1PA C1PA C2PA C7PA -10(3) . . . . ?
C10A N1A C11A C12A 2(4) . . . . ?
C9B C8B C5B C6B -150.3(17) . . . . ?
C9B C8B C5B C4B 27(2) . . . . ?
C9B C8B C12B C11B 1.1(14) . . . . ?
O1PB Cu2 O2PA C1PA -71(3) 3_523 . . . ?
O1PB C1PB O2PB Cu2 18(4) . . . . ?
O1PB C1PB C2PB C7PB 9(4) . . . . ?
O1PB C1PB C2PB C3PB -168(2) . . . . ?
C10B N1B C11B C12B 0.8(16) . . . . ?
O2PB Cu2 O2PA C1PA 97(3) . . . . ?
O2PB C1PB O1PB Cu2 -18(4) . . . 3_523 ?
O2PB C1PB C2PB C7PB -164(2) . . . . ?
O2PB C1PB C2PB C3PB 20(3) . . . . ?
C12B C8B C5B C6B 31(2) . . . . ?
C12B C8B C5B C4B -151.2(15) . . . . ?
C12B C8B C9B C10B 0.5(15) . . . . ?
C11A N1A C10A C9A -2(3) . . . . ?
C7B C2B C1 C2A 12(2) . . . 2_453 ?
C7B C2B C1 C2A -106.7(17) . . . . ?
C7B C2B C1 C2B 133.0(18) . . . 2_453 ?
C9A C8A C5A C6A 162(2) . . . . ?
C9A C8A C5A C4A -13(3) . . . . ?
C9A C8A C12A C11A -5(3) . . . . ?
C2PA C1PA O1PA Cu2 177.7(17) . . . 3_523 ?
C2PA C3PA C4PA C5PA 0.0 . . . . ?
C3PA C2PA C7PA C6PA 0.0 . . . . ?
C3PA C4PA C5PA C6PA 0.0 . . . . ?
C3PA C4PA C5PA F1PA 179.7(10) . . . . ?
C4PA C5PA C6PA C7PA 0.0 . . . . ?
C5PA C6PA C7PA C2PA 0.0 . . . . ?
C7PA C2PA C3PA C4PA 0.0 . . . . ?
C1M C2M C3M C4M 178(3) . . . . ?
C1M C2M C7M C6M -178(3) . . . . ?
O7 C1M C2M C3M 166(3) . . . . ?
O7 C1M C2M C7M -16(5) . . . . ?
O7 C1M O25 Cu1 -22(4) . . . . ?
C4G C3G C2G C7G 0.0 . . . . ?
C4G C3G C2G C1G 178(2) . . . . ?
C3G C4G C5G C6G 0.0 . . . . ?
C3G C4G C5G F1G 177(2) . . . . ?
C3G C2G C7G C6G 0.0 . . . . ?
C3G C2G C1G O1G 2(3) . . . . ?
C3G C2G C1G O2G -177(3) . . . . ?
C2G C7G C6G C5G 0.0 . . . . ?
C7G C2G C1G O1G -180(3) . . . . ?
C7G C2G C1G O2G 1(3) . . . . ?
C7G C6G C5G C4G 0.0 . . . . ?
C7G C6G C5G F1G -177(2) . . . . ?
C5G C4G C3G C2G 0.0 . . . . ?
C5PB C6PB C7PB C2PB 0.0 . . . . ?
C6PB C5PB C4PB C3PB 0.0 . . . . ?
C6PB C7PB C2PB C1PB -177(2) . . . . ?
C6PB C7PB C2PB C3PB 0.0 . . . . ?
C7PB C2PB C3PB C4PB 0.0 . . . . ?
C2PB C1PB O1PB Cu2 168.8(19) . . . 3_523 ?
C2PB C1PB O2PB Cu2 -169(2) . . . . ?
C2PB C3PB C4PB C5PB 0.0 . . . . ?
C4PB C5PB C6PB C7PB 0.0 . . . . ?
C2M C1M O25 Cu1 168(2) . . . . ?
C2M C3M C4M C5M 0.0 . . . . ?
C3M C2M C7M C6M 0.0 . . . . ?
C3M C4M C5M C6M 0.0 . . . . ?
C3M C4M C5M F1M 180(2) . . . . ?
C4M C5M C6M C7M 0.0 . . . . ?
C5M C6M C7M C2M 0.0 . . . . ?
C7M C2M C3M C4M 0.0 . . . . ?
F1PA C5PA C6PA C7PA -179.7(10) . . . . ?
O25 C1M C2M C3M -24(4) . . . . ?
O25 C1M C2M C7M 154(3) . . . . ?
C1G C2G C7G C6G -178(2) . . . . ?
F1M C5M C6M C7M -180(2) . . . . ?
F1PB C5PB C6PB C7PB -178(3) . . . . ?
F1PB C5PB C4PB C3PB 178(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_ATOM007_op-TPPM-mCPWpFPh    
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The refinement was conducted on 3D Electron diffraction 
data using a kinematical approach.For this reason, all atoms were 
refined with one isotropic displacement parameter.
;
_vrf_RINTA01_op-TPPM-mCPWpFPh    
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: High Rint values are expected in electron diffraction data.
;
_vrf_PLAT020_op-TPPM-mCPWpFPh    
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.379 Report
RESPONSE: High Rint values are expected in electron diffraction data.
;
_vrf_PLAT029_op-TPPM-mCPWpFPh    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.693 Why?  
RESPONSE: The data have been collected in continuous rotation mode by 
rotating a single crystal around a unique axis.The presence of missing 
wedges related to the limited angular tilt range is responsible of 
a reduced data completeness.
;
_vrf_PLAT082_op-TPPM-mCPWpFPh    
;
PROBLEM: High R1 Value ..................................       0.25 Report
RESPONSE: High residual values are expected in kinematically refined 
structures against electron diffraction data.
;
_vrf_PLAT084_op-TPPM-mCPWpFPh    
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.59 Report
RESPONSE: High residual values are expected in kinematically refined 
structures against electron diffraction data.
;
_vrf_PLAT183_op-TPPM-mCPWpFPh    
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: Cell parameters were determined by the software PETS. No output 
information for this parameter was given.
;
_vrf_PLAT184_op-TPPM-mCPWpFPh    
;
PROBLEM: Missing _cell_measurement_theta_min   Value ....     Please Do !  
RESPONSE: Cell parameters were determined by the software PETS. No output 
information for this parameter was given.
;
_vrf_PLAT185_op-TPPM-mCPWpFPh    
;
PROBLEM: Missing _cell_measurement_theta_max   Value ....     Please Do !  
RESPONSE: Cell parameters were determined by the software PETS. No output 
information for this parameter was given.
;
_vrf_PLAT201_op-TPPM-mCPWpFPh    
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         57 Report
RESPONSE: The refinement was conducted on 3D Electron diffraction data 
using a kinematical approach. For this reason, all atoms were refined 
with one isotropic displacement parameter.
;
_exptl_crystal_recrystallization_method solvothermal
####################################################################### 
# 
# 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_op-TPPM-mCPW(Ph)
_database_code_depnum_ccdc_archive 'CCDC 2440130'
loop_
_audit_author_name
_audit_author_address
'Chiara Massera'
;University of Parma
Italy
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2025-02-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C87 H62 Cu3 N4 O12, C3 H7 N O'
_chemical_formula_sum            'C90 H69 Cu3 N5 O13'
_chemical_formula_weight         1619.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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'
Cu Cu 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   25.534(3)
_cell_length_b                   7.485(8)
_cell_length_c                   22.287(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.814(10)
_cell_angle_gamma                90
_cell_volume                     4209.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Solvothermal Synthesis'
_exptl_crystal_size_max          0.0006
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3109
_diffrn_reflns_av_unetI/netI     0.2602
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16451
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        1.066
_diffrn_reflns_theta_max         1.066
_diffrn_reflns_theta_min         0.062
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'ASI MEDIPIX'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'single-electron detector MEDIPIX'
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       'Transmission Electron Microscope'
_diffrn_measurement_device_type  'Zeiss Libra 120'
_diffrn_measurement_method       ?
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_diffrn_source                   '120 kV Electron Microscope'
_diffrn_source_type              'LaB6 gun'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2226
_reflns_number_total             5739
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  SHELXL-2019/2
_computing_structure_solution    SHELXT-2018/2
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       17(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.366
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.3500
_refine_ls_R_factor_gt           0.2553
_refine_ls_restrained_S_all      1.370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5452
_refine_ls_wR_factor_ref         0.6063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1S-C3S = N1S-C2S
 1.4 with sigma of 0.002
 N1S-C1S
 1.4 with sigma of 0.002
 C1S-O1S
 1.25 with sigma of 0.002
3. Restrained planarity
 C3S, N1S, C2S, C1S, O1S
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2.2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.2A
5. Others
 Fixed Sof: C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5) C3S(0.5) H3SA(0.5)
 H3SB(0.5) H3SC(0.5) N1S(0.5) C1S(0.5) H1S(0.5) O1S(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C9A(H9A), C6B(H6B), C3PA(H3PA), C4PA(H4PA), C5PA(H5PA), C6PA(H6PA),
 C7PA(H7PA), C3B(H3B), C10A(H10A), C3A(H3A), C4A(H4A), C7B(H7B), C9B(H9B),
 C4B(H4B), C11B(H11B), C10B(H10B), C7PB(H7PB), C6PB(H6PB), C5PB(H5PB),
 C4PB(H4PB), C3PB(H3PB), C12B(H12B), C7A(H7A), C12A(H12A), C11A(H11A), C6A(H6A),
  C3M(H3M), C7M(H7M), C6M(H6M), C5M(H5M), C4M(H4M), C1S(H1S)
6.b Fitted hexagon refined as free rotating group:
 C2PA(C3PA,C4PA,C5PA,C6PA,C7PA), C2PB(C7PB,C6PB,C5PB,C4PB,C3PB), C3M(C2M,C7M,
 C6M,C5M,C4M)
6.c Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.000000 0.055(2) Uiso 1 2 d S U P . .
Cu2 Cu 0.5273(2) -1.3710(7) 0.4803(3) 0.0420(15) Uiso 1 1 d . U . . .
C9A C 0.5578(6) 0.028(2) 0.0851(7) 0.042(4) Uiso 1 1 d . U . . .
H9A H 0.542507 -0.081870 0.090457 0.050 Uiso 1 1 calc R U . . .
C6B C 0.6635(5) -0.8289(19) 0.2906(7) 0.030(3) Uiso 1 1 d . U . . .
H6B H 0.643849 -0.919007 0.269017 0.036 Uiso 1 1 calc R U . . .
C5B C 0.6632(5) -0.8189(19) 0.3494(7) 0.032(3) Uiso 1 1 d . U . . .
C2B C 0.7197(5) -0.5791(19) 0.2877(7) 0.030(3) Uiso 1 1 d . U . . .
C1PA C 0.5002(6) -1.677(2) 0.4024(8) 0.042(4) Uiso 1 1 d . U . . .
C2PA C 0.5036(5) -1.7749(15) 0.3477(5) 0.052(4) Uiso 1 1 d G U . . .
C3PA C 0.4886(5) -1.9532(15) 0.3416(5) 0.064(5) Uiso 1 1 d G U . . .
H3PA H 0.476925 -2.012593 0.373773 0.077 Uiso 1 1 calc R U . . .
C4PA C 0.4910(5) -2.0428(13) 0.2875(6) 0.081(5) Uiso 1 1 d G U . . .
H4PA H 0.480972 -2.162179 0.283430 0.097 Uiso 1 1 calc R U . . .
C5PA C 0.5085(5) -1.9541(18) 0.2395(5) 0.089(6) Uiso 1 1 d G U . . .
H5PA H 0.510104 -2.014066 0.203258 0.107 Uiso 1 1 calc R U . . .
C6PA C 0.5235(5) -1.7757(18) 0.2456(5) 0.082(5) Uiso 1 1 d G U . . .
H6PA H 0.535188 -1.716366 0.213430 0.099 Uiso 1 1 calc R U . . .
C7PA C 0.5211(5) -1.6861(13) 0.2997(6) 0.067(5) Uiso 1 1 d G U . . .
H7PA H 0.531140 -1.566777 0.303773 0.080 Uiso 1 1 calc R U . . .
C1 C 0.750000 -0.452(2) 0.250000 0.022(4) Uiso 1 2 d S U P . .
C3B C 0.7224(6) -0.568(2) 0.3524(8) 0.043(4) Uiso 1 1 d . U . . .
H3B H 0.743752 -0.482429 0.374565 0.052 Uiso 1 1 calc R U . . .
C10A C 0.5279(7) 0.165(2) 0.0558(8) 0.048(4) Uiso 1 1 d . U . . .
H10A H 0.492091 0.142630 0.043279 0.058 Uiso 1 1 calc R U . . .
C3A C 0.6570(5) -0.343(2) 0.2045(7) 0.031(3) Uiso 1 1 d . U . . .
H3A H 0.641996 -0.437029 0.223039 0.038 Uiso 1 1 calc R U . . .
C4A C 0.6245(6) -0.2114(18) 0.1699(7) 0.035(3) Uiso 1 1 d . U . . .
H4A H 0.587872 -0.217677 0.168067 0.042 Uiso 1 1 calc R U . . .
C8A C 0.6109(6) 0.057(2) 0.1063(7) 0.035(3) Uiso 1 1 d . U . . .
N1B N 0.5762(5) -1.180(2) 0.4402(7) 0.042(3) Uiso 1 1 d . U . . .
C7B C 0.6912(5) -0.7137(19) 0.2593(7) 0.031(3) Uiso 1 1 d . U . . .
H7B H 0.690235 -0.729067 0.217715 0.038 Uiso 1 1 calc R U . . .
C2A C 0.7119(5) -0.3246(18) 0.2096(6) 0.027(3) Uiso 1 1 d . U . . .
C9B C 0.6144(6) -0.904(2) 0.4353(8) 0.048(4) Uiso 1 1 d . U . . .
H9B H 0.621311 -0.791582 0.452769 0.057 Uiso 1 1 calc R U . . .
C8B C 0.6353(6) -0.943(2) 0.3832(7) 0.041(3) Uiso 1 1 d . U . . .
C4B C 0.6940(6) -0.680(2) 0.3801(8) 0.045(4) Uiso 1 1 d . U . . .
H4B H 0.694354 -0.667496 0.421694 0.054 Uiso 1 1 calc R U . . .
C1PB C 0.5841(8) -1.637(3) 0.5571(10) 0.069(4) Uiso 1 1 d . U . . .
O1PA O 0.4799(5) -1.757(2) 0.4440(7) 0.050(4) Uiso 1 1 d . U . . .
N1A N 0.5456(6) 0.319(2) 0.0444(8) 0.052(4) Uiso 1 1 d . U . . .
C11B C 0.5989(5) -1.235(2) 0.3944(7) 0.043(4) Uiso 1 1 d . U . . .
H11B H 0.597065 -1.356302 0.384736 0.052 Uiso 1 1 calc R U . . .
C10B C 0.5846(6) -1.018(2) 0.4621(8) 0.046(4) Uiso 1 1 d . U . . .
H10B H 0.570002 -0.982204 0.495919 0.056 Uiso 1 1 calc R U . . .
O2PA O 0.5244(6) -1.537(2) 0.4091(8) 0.056(4) Uiso 1 1 d . U . . .
C2PB C 0.6341(6) -1.706(3) 0.5954(8) 0.105(6) Uiso 1 1 d G U . . .
C7PB C 0.6389(7) -1.878(3) 0.6195(9) 0.129(7) Uiso 1 1 d G U . . .
H7PB H 0.610168 -1.955562 0.613425 0.155 Uiso 1 1 calc R U . . .
C6PB C 0.6867(9) -1.934(2) 0.6526(10) 0.148(8) Uiso 1 1 d G U . . .
H6PB H 0.689940 -2.048374 0.668755 0.177 Uiso 1 1 calc R U . . .
C5PB C 0.7297(7) -1.818(3) 0.6617(9) 0.150(8) Uiso 1 1 d G U . . .
H5PB H 0.761716 -1.854807 0.683906 0.180 Uiso 1 1 calc R U . . .
C4PB C 0.7249(7) -1.646(3) 0.6377(10) 0.145(8) Uiso 1 1 d G U . . .
H4PB H 0.753721 -1.568426 0.643728 0.174 Uiso 1 1 calc R U . . .
C3PB C 0.6772(8) -1.590(2) 0.6045(10) 0.128(7) Uiso 1 1 d G U . . .
H3PB H 0.673949 -1.475610 0.588399 0.154 Uiso 1 1 calc R U . . .
C12B C 0.6258(6) -1.121(2) 0.3590(8) 0.043(4) Uiso 1 1 d . U . . .
H12B H 0.636566 -1.157161 0.322950 0.051 Uiso 1 1 calc R U . . .
C5A C 0.6458(5) -0.0759(19) 0.1392(7) 0.028(3) Uiso 1 1 d . U . . .
C7A C 0.7318(5) -0.1916(18) 0.1789(6) 0.030(3) Uiso 1 1 d . U . . .
H7A H 0.768282 -0.180623 0.181030 0.036 Uiso 1 1 calc R U . . .
C1M C 0.5476(9) 0.457(3) -0.0974(11) 0.082(5) Uiso 1 1 d . U . . .
C12A C 0.6308(7) 0.221(2) 0.0948(8) 0.048(4) Uiso 1 1 d . U . . .
H12A H 0.666282 0.246585 0.108004 0.057 Uiso 1 1 calc R U . . .
O1M O 0.5507(7) 0.554(3) -0.0510(9) 0.075(4) Uiso 1 1 d . U . . .
C11A C 0.5970(7) 0.352(3) 0.0624(9) 0.060(4) Uiso 1 1 d . U . . .
H11A H 0.611040 0.462132 0.053714 0.072 Uiso 1 1 calc R U . . .
O2PB O 0.5884(6) -1.495(2) 0.5260(8) 0.064(4) Uiso 1 1 d . U . . .
C6A C 0.6984(5) -0.070(2) 0.1437(7) 0.034(3) Uiso 1 1 d . U . . .
H6A H 0.713618 0.018949 0.122779 0.041 Uiso 1 1 calc R U . . .
O2M O 0.5210(10) 0.331(4) -0.1026(12) 0.110(7) Uiso 1 1 d . U . . .
C3M C 0.5987(8) 0.655(3) -0.1518(9) 0.128(7) Uiso 1 1 d G U . . .
H3M H 0.592560 0.743040 -0.124176 0.153 Uiso 1 1 calc R U . . .
C2M C 0.5807(7) 0.482(3) -0.1453(8) 0.108(6) Uiso 1 1 d G U . . .
C7M C 0.5899(8) 0.351(2) -0.1866(10) 0.136(7) Uiso 1 1 d G U . . .
H7M H 0.577863 0.234683 -0.182277 0.163 Uiso 1 1 calc R U . . .
C6M C 0.6169(8) 0.393(3) -0.2343(9) 0.156(8) Uiso 1 1 d G U . . .
H6M H 0.623033 0.304639 -0.261917 0.187 Uiso 1 1 calc R U . . .
C5M C 0.6349(8) 0.566(3) -0.2408(8) 0.159(8) Uiso 1 1 d G U . . .
H5M H 0.652967 0.593794 -0.272688 0.191 Uiso 1 1 calc R U . . .
C4M C 0.6257(8) 0.697(2) -0.1995(10) 0.143(8) Uiso 1 1 d G U . . .
H4M H 0.637731 0.812997 -0.203817 0.172 Uiso 1 1 calc R U . . .
O1PB O 0.5415(6) -1.719(2) 0.5591(7) 0.056(4) Uiso 1 1 d . U . . .
C2S C 0.7358(10) -0.016(5) -0.0232(19) 0.078(11) Uiso 0.5 1 d D U P . .
H2SA H 0.744340 0.061687 0.011186 0.117 Uiso 0.5 1 calc R U P . .
H2SB H 0.742491 0.044905 -0.059220 0.117 Uiso 0.5 1 calc R U P . .
H2SC H 0.757222 -0.121554 -0.017338 0.117 Uiso 0.5 1 calc R U P . .
C3S C 0.6692(16) -0.240(3) -0.0177(16) 0.078(11) Uiso 0.5 1 d D U P . .
H3SA H 0.700736 -0.303922 -0.001170 0.118 Uiso 0.5 1 calc R U P . .
H3SB H 0.653228 -0.296320 -0.054767 0.118 Uiso 0.5 1 calc R U P . .
H3SC H 0.644675 -0.241621 0.010936 0.118 Uiso 0.5 1 calc R U P . .
N1S N 0.6822(9) -0.063(3) -0.0296(9) 0.076(8) Uiso 0.5 1 d D U P . .
C1S C 0.6461(13) 0.075(3) -0.0475(13) 0.078(9) Uiso 0.5 1 d D U P . .
H1S H 0.609762 0.054497 -0.052817 0.094 Uiso 0.5 1 calc R U P . .
O1S O 0.6644(15) 0.226(4) -0.0563(16) 0.093(11) Uiso 0.5 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
Cu1 N1A 1.953(16) . ?
Cu1 N1A 1.953(16) 3_665 ?
Cu1 O1M 1.89(2) . ?
Cu1 O1M 1.892(19) 3_665 ?
Cu2 Cu2 2.610(11) 3_626 ?
Cu2 N1B 2.178(16) . ?
Cu2 O1PA 1.973(17) 3_626 ?
Cu2 O2PA 2.007(17) . ?
Cu2 O2PB 1.962(18) . ?
Cu2 O1PB 1.960(16) 3_626 ?
C9A H9A 0.9300 . ?
C9A C10A 1.38(2) . ?
C9A C8A 1.38(2) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.313(19) . ?
C6B C7B 1.37(2) . ?
C5B C8B 1.45(2) . ?
C5B C4B 1.41(2) . ?
C2B C1 1.554(18) . ?
C2B C3B 1.44(2) . ?
C2B C7B 1.343(19) . ?
C1PA C2PA 1.437(19) . ?
C1PA O1PA 1.28(2) . ?
C1PA O2PA 1.21(2) . ?
C2PA C3PA 1.3900 . ?
C2PA C7PA 1.3900 . ?
C3PA H3PA 0.9300 . ?
C3PA C4PA 1.3900 . ?
C4PA H4PA 0.9300 . ?
C4PA C5PA 1.3900 . ?
C5PA H5PA 0.9300 . ?
C5PA C6PA 1.3900 . ?
C6PA H6PA 0.9300 . ?
C6PA C7PA 1.3900 . ?
C7PA H7PA 0.9300 . ?
C1 C2A 1.547(17) . ?
C1 C2A 1.547(17) 2_655 ?
C3B H3B 0.9300 . ?
C3B C4B 1.32(2) . ?
C10A H10A 0.9300 . ?
C10A N1A 1.28(2) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.433(19) . ?
C3A C2A 1.396(18) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.381(19) . ?
C8A C5A 1.46(2) . ?
C8A C12A 1.36(2) . ?
N1B C11B 1.31(2) . ?
N1B C10B 1.32(2) . ?
C7B H7B 0.9300 . ?
C2A C7A 1.350(18) . ?
C9B H9B 0.9300 . ?
C9B C8B 1.38(2) . ?
C9B C10B 1.34(2) . ?
C8B C12B 1.44(2) . ?
C4B H4B 0.9300 . ?
C1PB C2PB 1.51(2) . ?
C1PB O2PB 1.28(2) . ?
C1PB O1PB 1.26(2) . ?
N1A C11A 1.34(2) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.41(2) . ?
C10B H10B 0.9300 . ?
C2PB C7PB 1.3900 . ?
C2PB C3PB 1.3900 . ?
C7PB H7PB 0.9300 . ?
C7PB C6PB 1.3900 . ?
C6PB H6PB 0.9300 . ?
C6PB C5PB 1.3900 . ?
C5PB H5PB 0.9300 . ?
C5PB C4PB 1.3900 . ?
C4PB H4PB 0.9300 . ?
C4PB C3PB 1.3900 . ?
C3PB H3PB 0.9300 . ?
C12B H12B 0.9300 . ?
C5A C6A 1.333(19) . ?
C7A H7A 0.9300 . ?
C7A C6A 1.402(19) . ?
C1M O1M 1.25(3) . ?
C1M O2M 1.16(3) . ?
C1M C2M 1.47(3) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.43(2) . ?
C11A H11A 0.9300 . ?
C6A H6A 0.9300 . ?
C3M H3M 0.9300 . ?
C3M C2M 1.3900 . ?
C3M C4M 1.3900 . ?
C2M C7M 1.3900 . ?
C7M H7M 0.9300 . ?
C7M C6M 1.3900 . ?
C6M H6M 0.9300 . ?
C6M C5M 1.3900 . ?
C5M H5M 0.9300 . ?
C5M C4M 1.3900 . ?
C4M H4M 0.9300 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C2S N1S 1.400(2) . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C3S N1S 1.400(2) . ?
N1S C1S 1.400(2) . ?
C1S H1S 0.9300 . ?
C1S O1S 1.250(2) . ?

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
N1A Cu1 N1A 180.0 3_665 . ?
O1M Cu1 N1A 87.5(7) 3_665 . ?
O1M Cu1 N1A 92.5(7) 3_665 3_665 ?
O1M Cu1 N1A 87.5(7) . 3_665 ?
O1M Cu1 N1A 92.5(7) . . ?
O1M Cu1 O1M 180.0 3_665 . ?
N1B Cu2 Cu2 172.9(6) . 3_626 ?
O1PA Cu2 Cu2 87.0(5) 3_626 3_626 ?
O1PA Cu2 N1B 99.6(6) 3_626 . ?
O1PA Cu2 O2PA 168.4(7) 3_626 . ?
O2PA Cu2 Cu2 81.5(5) . 3_626 ?
O2PA Cu2 N1B 92.0(7) . . ?
O2PB Cu2 Cu2 84.2(6) . 3_626 ?
O2PB Cu2 N1B 93.6(7) . . ?
O2PB Cu2 O1PA 87.6(7) . 3_626 ?
O2PB Cu2 O2PA 92.7(7) . . ?
O1PB Cu2 Cu2 85.3(6) 3_626 3_626 ?
O1PB Cu2 N1B 97.0(7) 3_626 . ?
O1PB Cu2 O1PA 91.2(7) 3_626 3_626 ?
O1PB Cu2 O2PA 86.4(7) 3_626 . ?
O1PB Cu2 O2PB 169.4(8) 3_626 . ?
C10A C9A H9A 120.3 . . ?
C10A C9A C8A 119.3(16) . . ?
C8A C9A H9A 120.3 . . ?
C5B C6B H6B 118.2 . . ?
C5B C6B C7B 123.7(15) . . ?
C7B C6B H6B 118.2 . . ?
C6B C5B C8B 124.1(14) . . ?
C6B C5B C4B 115.9(14) . . ?
C4B C5B C8B 119.9(14) . . ?
C3B C2B C1 123.7(12) . . ?
C7B C2B C1 118.9(12) . . ?
C7B C2B C3B 117.3(13) . . ?
O1PA C1PA C2PA 117.3(15) . . ?
O2PA C1PA C2PA 116.7(15) . . ?
O2PA C1PA O1PA 124.9(17) . . ?
C3PA C2PA C1PA 121.4(11) . . ?
C3PA C2PA C7PA 120.0 . . ?
C7PA C2PA C1PA 118.5(11) . . ?
C2PA C3PA H3PA 120.0 . . ?
C2PA C3PA C4PA 120.0 . . ?
C4PA C3PA H3PA 120.0 . . ?
C3PA C4PA H4PA 120.0 . . ?
C3PA C4PA C5PA 120.0 . . ?
C5PA C4PA H4PA 120.0 . . ?
C4PA C5PA H5PA 120.0 . . ?
C6PA C5PA C4PA 120.0 . . ?
C6PA C5PA H5PA 120.0 . . ?
C5PA C6PA H6PA 120.0 . . ?
C5PA C6PA C7PA 120.0 . . ?
C7PA C6PA H6PA 120.0 . . ?
C2PA C7PA H7PA 120.0 . . ?
C6PA C7PA C2PA 120.0 . . ?
C6PA C7PA H7PA 120.0 . . ?
C2B C1 C2B 104.3(15) 2_655 . ?
C2A C1 C2B 111.8(7) . . ?
C2A C1 C2B 112.5(7) . 2_655 ?
C2A C1 C2B 112.5(7) 2_655 . ?
C2A C1 C2B 111.8(7) 2_655 2_655 ?
C2A C1 C2A 104.1(14) 2_655 . ?
C2B C3B H3B 120.5 . . ?
C4B C3B C2B 119.0(16) . . ?
C4B C3B H3B 120.5 . . ?
C9A C10A H10A 117.4 . . ?
N1A C10A C9A 125.2(16) . . ?
N1A C10A H10A 117.4 . . ?
C4A C3A H3A 121.0 . . ?
C2A C3A H3A 121.0 . . ?
C2A C3A C4A 118.0(13) . . ?
C3A C4A H4A 119.0 . . ?
C5A C4A C3A 122.0(13) . . ?
C5A C4A H4A 119.0 . . ?
C9A C8A C5A 123.8(14) . . ?
C12A C8A C9A 116.7(15) . . ?
C12A C8A C5A 119.5(13) . . ?
C11B N1B Cu2 117.5(12) . . ?
C11B N1B C10B 120.8(16) . . ?
C10B N1B Cu2 121.6(12) . . ?
C6B C7B H7B 119.5 . . ?
C2B C7B C6B 121.0(15) . . ?
C2B C7B H7B 119.5 . . ?
C3A C2A C1 121.4(12) . . ?
C7A C2A C1 119.9(11) . . ?
C7A C2A C3A 118.7(13) . . ?
C8B C9B H9B 118.1 . . ?
C10B C9B H9B 118.1 . . ?
C10B C9B C8B 123.7(17) . . ?
C9B C8B C5B 125.7(15) . . ?
C9B C8B C12B 116.5(15) . . ?
C12B C8B C5B 117.7(14) . . ?
C5B C4B H4B 118.5 . . ?
C3B C4B C5B 123.0(17) . . ?
C3B C4B H4B 118.5 . . ?
O2PB C1PB C2PB 117.0(18) . . ?
O1PB C1PB C2PB 118.2(19) . . ?
O1PB C1PB O2PB 124.8(19) . . ?
C1PA O1PA Cu2 119.5(12) . 3_626 ?
C10A N1A Cu1 121.8(12) . . ?
C10A N1A C11A 117.8(17) . . ?
C11A N1A Cu1 120.3(14) . . ?
N1B C11B H11B 118.2 . . ?
N1B C11B C12B 123.5(16) . . ?
C12B C11B H11B 118.2 . . ?
N1B C10B C9B 119.6(18) . . ?
N1B C10B H10B 120.2 . . ?
C9B C10B H10B 120.2 . . ?
C1PA O2PA Cu2 125.9(13) . . ?
C7PB C2PB C1PB 123.4(16) . . ?
C7PB C2PB C3PB 120.0 . . ?
C3PB C2PB C1PB 116.6(16) . . ?
C2PB C7PB H7PB 120.0 . . ?
C2PB C7PB C6PB 120.0 . . ?
C6PB C7PB H7PB 120.0 . . ?
C7PB C6PB H6PB 120.0 . . ?
C7PB C6PB C5PB 120.0 . . ?
C5PB C6PB H6PB 120.0 . . ?
C6PB C5PB H5PB 120.0 . . ?
C4PB C5PB C6PB 120.0 . . ?
C4PB C5PB H5PB 120.0 . . ?
C5PB C4PB H4PB 120.0 . . ?
C3PB C4PB C5PB 120.0 . . ?
C3PB C4PB H4PB 120.0 . . ?
C2PB C3PB H3PB 120.0 . . ?
C4PB C3PB C2PB 120.0 . . ?
C4PB C3PB H3PB 120.0 . . ?
C8B C12B H12B 122.6 . . ?
C11B C12B C8B 114.8(16) . . ?
C11B C12B H12B 122.6 . . ?
C4A C5A C8A 119.7(12) . . ?
C6A C5A C4A 117.2(14) . . ?
C6A C5A C8A 123.0(13) . . ?
C2A C7A H7A 119.3 . . ?
C2A C7A C6A 121.3(12) . . ?
C6A C7A H7A 119.3 . . ?
O1M C1M C2M 124(2) . . ?
O2M C1M O1M 121(3) . . ?
O2M C1M C2M 115(3) . . ?
C8A C12A H12A 120.0 . . ?
C8A C12A C11A 120.0(15) . . ?
C11A C12A H12A 120.0 . . ?
C1M O1M Cu1 114.3(17) . . ?
N1A C11A C12A 120.9(18) . . ?
N1A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C1PB O2PB Cu2 123.1(15) . . ?
C5A C6A C7A 122.6(14) . . ?
C5A C6A H6A 118.7 . . ?
C7A C6A H6A 118.7 . . ?
C2M C3M H3M 120.0 . . ?
C2M C3M C4M 120.0 . . ?
C4M C3M H3M 120.0 . . ?
C3M C2M C1M 115.3(18) . . ?
C3M C2M C7M 120.0 . . ?
C7M C2M C1M 124.4(18) . . ?
C2M C7M H7M 120.0 . . ?
C6M C7M C2M 120.0 . . ?
C6M C7M H7M 120.0 . . ?
C7M C6M H6M 120.0 . . ?
C7M C6M C5M 120.0 . . ?
C5M C6M H6M 120.0 . . ?
C6M C5M H5M 120.0 . . ?
C4M C5M C6M 120.0 . . ?
C4M C5M H5M 120.0 . . ?
C3M C4M H4M 120.0 . . ?
C5M C4M C3M 120.0 . . ?
C5M C4M H4M 120.0 . . ?
C1PB O1PB Cu2 122.5(15) . 3_626 ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
C2S N1S C3S 118(3) . . ?
C2S N1S C1S 116(3) . . ?
C3S N1S C1S 126(3) . . ?
N1S C1S H1S 121.1 . . ?
O1S C1S N1S 118(3) . . ?
O1S C1S H1S 121.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1A C11A C12A -179.8(13) . . . . ?
Cu2 N1B C11B C12B 171.4(11) . . . . ?
Cu2 N1B C10B C9B -178.9(11) . . . . ?
C9A C10A N1A Cu1 177.8(13) . . . . ?
C9A C10A N1A C11A 0(3) . . . . ?
C9A C8A C5A C4A -24(2) . . . . ?
C9A C8A C5A C6A 159.4(16) . . . . ?
C9A C8A C12A C11A 0(2) . . . . ?
C6B C5B C8B C9B -150.4(15) . . . . ?
C6B C5B C8B C12B 26(2) . . . . ?
C6B C5B C4B C3B -1(2) . . . . ?
C5B C6B C7B C2B -1(2) . . . . ?
C5B C8B C12B C11B 179.5(13) . . . . ?
C2B C1 C2A C3A 110.4(14) 2_655 . . . ?
C2B C1 C2A C3A -6.6(17) . . . . ?
C2B C1 C2A C7A -70.4(16) 2_655 . . . ?
C2B C1 C2A C7A 172.7(13) . . . . ?
C2B C3B C4B C5B 4(2) . . . . ?
C1PA C2PA C3PA C4PA 178.2(12) . . . . ?
C1PA C2PA C7PA C6PA -178.3(11) . . . . ?
C2PA C1PA O1PA Cu2 -178.9(10) . . . 3_626 ?
C2PA C1PA O2PA Cu2 179.9(10) . . . . ?
C2PA C3PA C4PA C5PA 0.0 . . . . ?
C3PA C2PA C7PA C6PA 0.0 . . . . ?
C3PA C4PA C5PA C6PA 0.0 . . . . ?
C4PA C5PA C6PA C7PA 0.0 . . . . ?
C5PA C6PA C7PA C2PA 0.0 . . . . ?
C7PA C2PA C3PA C4PA 0.0 . . . . ?
C1 C2B C3B C4B 178.4(13) . . . . ?
C1 C2B C7B C6B -179.6(12) . . . . ?
C1 C2A C7A C6A -177.4(12) . . . . ?
C3B C2B C1 C2B 127.6(14) . . . 2_655 ?
C3B C2B C1 C2A -110.6(13) . . . . ?
C3B C2B C1 C2A 6.2(17) . . . 2_655 ?
C3B C2B C7B C6B 3.6(19) . . . . ?
C10A C9A C8A C5A 178.4(14) . . . . ?
C10A C9A C8A C12A -2(2) . . . . ?
C10A N1A C11A C12A -2(3) . . . . ?
C3A C4A C5A C8A -178.0(13) . . . . ?
C3A C4A C5A C6A -1(2) . . . . ?
C3A C2A C7A C6A 2(2) . . . . ?
C4A C3A C2A C1 175.3(12) . . . . ?
C4A C3A C2A C7A -4(2) . . . . ?
C4A C5A C6A C7A -1(2) . . . . ?
C8A C9A C10A N1A 2(3) . . . . ?
C8A C5A C6A C7A 175.6(14) . . . . ?
C8A C12A C11A N1A 2(3) . . . . ?
N1B C11B C12B C8B 11(2) . . . . ?
C7B C6B C5B C8B -178.2(13) . . . . ?
C7B C6B C5B C4B 0(2) . . . . ?
C7B C2B C1 C2B -49.0(10) . . . 2_655 ?
C7B C2B C1 C2A 72.8(16) . . . . ?
C7B C2B C1 C2A -170.4(11) . . . 2_655 ?
C7B C2B C3B C4B -5(2) . . . . ?
C2A C1 C2A C3A -128.3(15) 2_655 . . . ?
C2A C1 C2A C7A 50.9(10) 2_655 . . . ?
C2A C3A C4A C5A 4(2) . . . . ?
C2A C7A C6A C5A 1(2) . . . . ?
C9B C8B C12B C11B -4(2) . . . . ?
C8B C5B C4B C3B 176.8(15) . . . . ?
C8B C9B C10B N1B 3(2) . . . . ?
C4B C5B C8B C9B 32(2) . . . . ?
C4B C5B C8B C12B -151.7(14) . . . . ?
C1PB C2PB C7PB C6PB 177.9(18) . . . . ?
C1PB C2PB C3PB C4PB -178.1(17) . . . . ?
O1PA C1PA C2PA C3PA -4.0(18) . . . . ?
O1PA C1PA C2PA C7PA 174.3(11) . . . . ?
O1PA C1PA O2PA Cu2 -13(2) . . . . ?
N1A Cu1 O1M C1M -92.6(18) 3_665 . . . ?
N1A Cu1 O1M C1M 87.4(18) . . . . ?
C11B N1B C10B C9B 4(2) . . . . ?
C10B N1B C11B C12B -11(2) . . . . ?
C10B C9B C8B C5B 173.6(15) . . . . ?
C10B C9B C8B C12B -3(2) . . . . ?
O2PA C1PA C2PA C3PA 164.4(12) . . . . ?
O2PA C1PA C2PA C7PA -17.3(18) . . . . ?
O2PA C1PA O1PA Cu2 14(2) . . . 3_626 ?
C2PB C1PB O2PB Cu2 -173.4(13) . . . . ?
C2PB C1PB O1PB Cu2 172.5(13) . . . 3_626 ?
C2PB C7PB C6PB C5PB 0.0 . . . . ?
C7PB C2PB C3PB C4PB 0.0 . . . . ?
C7PB C6PB C5PB C4PB 0.0 . . . . ?
C6PB C5PB C4PB C3PB 0.0 . . . . ?
C5PB C4PB C3PB C2PB 0.0 . . . . ?
C3PB C2PB C7PB C6PB 0.0 . . . . ?
C5A C8A C12A C11A 179.7(15) . . . . ?
C1M C2M C7M C6M 172.9(19) . . . . ?
C12A C8A C5A C4A 156.7(16) . . . . ?
C12A C8A C5A C6A -20(2) . . . . ?
O1M C1M C2M C3M -27(3) . . . . ?
O1M C1M C2M C7M 159.7(19) . . . . ?
O2PB C1PB C2PB C7PB -163.8(17) . . . . ?
O2PB C1PB C2PB C3PB 14(2) . . . . ?
O2PB C1PB O1PB Cu2 -6(3) . . . 3_626 ?
O2M C1M O1M Cu1 -11(3) . . . . ?
O2M C1M C2M C3M 159(2) . . . . ?
O2M C1M C2M C7M -14(3) . . . . ?
C3M C2M C7M C6M 0.0 . . . . ?
C2M C1M O1M Cu1 176.1(16) . . . . ?
C2M C3M C4M C5M 0.0 . . . . ?
C2M C7M C6M C5M 0.0 . . . . ?
C7M C6M C5M C4M 0.0 . . . . ?
C6M C5M C4M C3M 0.0 . . . . ?
C4M C3M C2M C1M -173.6(17) . . . . ?
C4M C3M C2M C7M 0.0 . . . . ?
O1PB C1PB C2PB C7PB 18(3) . . . . ?
O1PB C1PB C2PB C3PB -164.1(17) . . . . ?
O1PB C1PB O2PB Cu2 5(3) . . . . ?
C2S N1S C1S O1S 0.0(6) . . . . ?
C3S N1S C1S O1S 180.0(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'Dry deposition on a TEM grid'
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_ATOM007_op-TPPM-mCPWPh      
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: he refinement was conducted on 3D Electron diffraction 
data using a kinematical approach.For this reason, all atoms were 
refined with one isotropic displacement parameter.
;
_vrf_RINTA01_op-TPPM-mCPWPh      
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: High Rint values are expected in electron diffraction data.
;
_vrf_PLAT020_op-TPPM-mCPWPh      
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.311 Report
RESPONSE: High Rint values are expected in electron diffraction data.
;
_vrf_PLAT082_op-TPPM-mCPWPh      
;
PROBLEM: High R1 Value ..................................       0.26 Report
RESPONSE: High residual values are expected in kinematically refined 
structures against electron diffraction data.
;
_vrf_PLAT084_op-TPPM-mCPWPh      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.61 Report
RESPONSE: High residual values are expected in kinematically refined 
structures against electron diffraction data.
;
_vrf_PLAT183_op-TPPM-mCPWPh      
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: Cell parameters were determined by the software PETS. No output 
information for this parameter was given.
;
_vrf_PLAT184_op-TPPM-mCPWPh      
;
PROBLEM: Missing _cell_measurement_theta_min   Value ....     Please Do !  
RESPONSE: Cell parameters were determined by the software PETS. No output 
information for this parameter was given.
;
_vrf_PLAT185_op-TPPM-mCPWPh      
;
PROBLEM: Missing _cell_measurement_theta_max   Value ....     Please Do !  
RESPONSE: Cell parameters were determined by the software PETS. No output 
information for this parameter was given.
;
_vrf_PLAT201_op-TPPM-mCPWPh      
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         54 Report
RESPONSE: The refinement was conducted on 3D Electron diffraction data 
using a kinematical approach. For this reason, all atoms were refined 
with one isotropic displacement parameter.
;
####################################################################### 
# 
# 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_cp-TPPM-mCPW(pFPh)
_database_code_depnum_ccdc_archive 'CCDC 2440131'
loop_
_audit_author_name
_audit_author_address
'Chiara Massera'
;University of Parma
Italy
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;

_audit_creation_date             2025-02-17

_chemical_formula_moiety         'C87 H56 Cu3 F6 N4 O12'
_chemical_formula_sum            'C87 H56 Cu3 F6 N4 O12'
_chemical_formula_weight         1654.01
_cell_formula_units_Z            2
_pd_char_colour                  'light blue'
_cell_measurement_temperature    298
_exptl_crystal_f_000             1686.0

_cell_length_a                   21.84(5)
_cell_length_b                   8.117(18)
_cell_length_c                   23.74(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.302(8)
_cell_angle_gamma                90
_cell_volume                     4096(16)
_exptl_crystal_density_diffrn    1.3435
_exptl_absorpt_coefficient_mu    1.5425

_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      39.9975

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 1 2/n 1'
_symmetry_space_group_name_hall  '-P 2yac'
_symmetry_int_tables_number      13
_space_group_name_H-M_alt        P2/n
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z '
2 '-x+1/2, y, -z+1/2 '
3 '-x, -y, -z '
4 'x+1/2, -y, z+1/2 '



_diffrn_ambient_temperature      298
_diffrn_source                   100
_diffrn_source_target            Cu
_pd_spec_mounting                
; 
borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_diffrn_measurement_device_type  'STOE Stadi P'
_diffrn_detector                 ?
_diffrn_detector_type            'Mythen2 1K (DECTRIS)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_monochromator  Ge(111)

_pd_proc_ls_prof_R_factor        0.0310
_pd_proc_ls_prof_wR_factor       0.0474
_pd_proc_ls_prof_wR_expected     0.0139
_refine_ls_R_I_factor            0.0360
_refine_ls_goodness_of_fit_all   3.40224
_refine_ls_shift/su_max          0

_pd_proc_2theta_range_min        3.0
_pd_proc_2theta_range_max        79.995
_pd_proc_2theta_range_inc        0.015
_pd_meas_number_of_points        5134

_reflns_number_total             2529
_reflns_limit_h_min              0
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              -19
_reflns_limit_l_max              19
_reflns_d_resolution_high        1.192
_reflns_d_resolution_low         17.809


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_u_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1pB C -0.042055 0.610984 -0.099329 Uiso 0.0507 4 1 d . . .
C3A C 0.282323 -0.665624 -0.156383 Uiso 0.0507 4 1 d . . .
C2A C 0.282871 -0.648165 -0.21572 Uiso 0.0507 4 1 d . . .
C7B C 0.24925 -0.24034 -0.189049 Uiso 0.0507 4 1 d . . .
C2B C 0.21816 -0.386876 -0.212562 Uiso 0.0507 4 1 d . . .
C8B C 0.123204 -0.047085 -0.117 Uiso 0.0507 4 1 d . . .
N1B N 0.065967 0.182434 -0.061525 Uiso 0.0507 4 1 d . . .
C5B C 0.15645 -0.160103 -0.153359 Uiso 0.0507 4 1 d . . .
O1pA O 0.057523 0.712169 0.037847 Uiso 0.0507 4 1 d . . .
C8A C 0.397785 -1.036229 -0.114687 Uiso 0.0507 4 1 d . . .
C4A C 0.32127 -0.785101 -0.121927 Uiso 0.0507 4 1 d . . .
C5A C 0.360765 -0.887119 -0.146808 Uiso 0.0507 4 1 d . . .
C4B C 0.12536 -0.306639 -0.176872 Uiso 0.0507 4 1 d . . .
N1A N 0.467375 -1.266155 -0.042594 Uiso 0.0507 4 1 d . . .
C6B C 0.218395 -0.126953 -0.159447 Uiso 0.0507 4 1 d . . .
C6A C 0.361313 -0.86966 -0.206144 Uiso 0.0507 4 1 d . . .
C7A C 0.322367 -0.750183 -0.2406 Uiso 0.0507 4 1 d . . .
C1pA C 0.102333 0.658839 0.020074 Uiso 0.0507 4 1 d . . .
C10B C 0.128347 0.157189 -0.046448 Uiso 0.0507 4 1 d . . .
C9A C 0.461037 -1.05056 -0.109183 Uiso 0.0507 4 1 d . . .
O2pA O 0.098413 0.524418 -0.00441 Uiso 0.0507 4 1 d . . .
C11A C 0.40505 -1.251988 -0.048031 Uiso 0.0507 4 1 d . . .
C12B C 0.059893 -0.021509 -0.132317 Uiso 0.0507 4 1 d . . .
O2pB O -0.009996 0.484817 -0.092456 Uiso 0.0507 4 1 d . . .
C11B C 0.032832 0.090409 -0.104946 Uiso 0.0507 4 1 d . . .
O1pB O -0.055828 0.678271 -0.057495 Uiso 0.0507 4 1 d . . .
C9B C 0.156854 0.046282 -0.072934 Uiso 0.0507 4 1 d . . .
C10A C 0.494143 -1.162845 -0.073991 Uiso 0.0507 4 1 d . . .
C3B C 0.156215 -0.420026 -0.206473 Uiso 0.0507 4 1 d . . .
C12A C 0.370596 -1.141052 -0.08283 Uiso 0.0507 4 1 d . . .
C4pA C 0.219451 1.00621 0.059518 Uiso 0.0507 4 1 d . . .
C3pA C 0.164381 0.91457 0.051934 Uiso 0.0507 4 1 d . . .
C2pA C 0.161563 0.757402 0.028231 Uiso 0.0507 4 1 d . . .
C7pA C 0.213813 0.691873 0.012112 Uiso 0.0507 4 1 d . . .
C6pA C 0.268883 0.783513 0.019696 Uiso 0.0507 4 1 d . . .
C5pA C 0.271701 0.940682 0.043399 Uiso 0.0507 4 1 d . . .
C1m C 0.565917 -1.519628 -0.065688 Uiso 0.0507 4 1 d . . .
O2m O 0.575075 -1.423201 -0.020304 Uiso 0.0507 4 1 d . . .
C7pB C -0.094437 0.834496 -0.16556 Uiso 0.0507 4 1 d . . .
C6pB C -0.1151 0.901034 -0.220605 Uiso 0.0507 4 1 d . . .
C5pB C -0.105607 0.815626 -0.26862 Uiso 0.0507 4 1 d . . .
C4pB C -0.075449 0.663679 -0.261591 Uiso 0.0507 4 1 d . . .
C3pB C -0.054786 0.597141 -0.206547 Uiso 0.0507 4 1 d . . .
C2pB C -0.064279 0.682549 -0.158532 Uiso 0.0507 4 1 d . . .
C2m C 0.616988 -1.543718 -0.097084 Uiso 0.0507 4 1 d . . .
C3m C 0.602332 -1.606397 -0.155125 Uiso 0.0507 4 1 d . . .
C4m C 0.651497 -1.629589 -0.185349 Uiso 0.0507 4 1 d . . .
C5m C 0.715318 -1.590102 -0.157532 Uiso 0.0507 4 1 d . . .
C6m C 0.729973 -1.527423 -0.099491 Uiso 0.0507 4 1 d . . .
C7m C 0.680808 -1.504231 -0.069267 Uiso 0.0507 4 1 d . . .
F1pA F 0.327563 1.03364 0.051092 Uiso 0.0507 4 1 d . . .
O1m O 0.513483 -1.592648 -0.082952 Uiso 0.0507 4 1 d . . .
F1m F 0.763646 -1.612899 -0.187242 Uiso 0.0507 4 1 d . . .
F1pB F -0.126568 0.883122 -0.324456 Uiso 0.0507 4 1 d . . .
H3A H 0.255599 -0.596594 -0.139548 Uiso 0.0608 4 1 d . . .
H4A H 0.320899 -0.796914 -0.081778 Uiso 0.0608 4 1 d . . .
H6A H 0.388037 -0.93869 -0.22298 Uiso 0.0608 4 1 d . . .
H7A H 0.322737 -0.73837 -0.28075 Uiso 0.0608 4 1 d . . .
H9A H 0.481218 -0.977953 -0.131226 Uiso 0.0608 4 1 d . . .
H10A H 0.538677 -1.1707 -0.070806 Uiso 0.0608 4 1 d . . .
H11A H 0.384869 -1.324595 -0.025988 Uiso 0.0608 4 1 d . . .
H12A H 0.326062 -1.133197 -0.086015 Uiso 0.0608 4 1 d . . .
H3B H 0.135178 -0.519178 -0.222383 Uiso 0.0608 4 1 d . . .
H4B H 0.083445 -0.32907 -0.172752 Uiso 0.0608 4 1 d . . .
H6B H 0.239432 -0.027801 -0.143538 Uiso 0.0608 4 1 d . . .
H7B H 0.291164 -0.217909 -0.193169 Uiso 0.0608 4 1 d . . .
H9B H 0.201559 0.030376 -0.061395 Uiso 0.0608 4 1 d . . .
H10B H 0.153022 0.221603 -0.015495 Uiso 0.0608 4 1 d . . .
H11B H -0.011873 0.106315 -0.116485 Uiso 0.0608 4 1 d . . .
H12B H 0.035218 -0.085923 -0.16327 Uiso 0.0608 4 1 d . . .
H3m H 0.559619 -1.632825 -0.173741 Uiso 0.0608 4 1 d . . .
H4m H 0.641689 -1.671538 -0.224193 Uiso 0.0608 4 1 d . . .
H6m H 0.772686 -1.500995 -0.080875 Uiso 0.0608 4 1 d . . .
H7m H 0.690617 -1.462282 -0.030422 Uiso 0.0608 4 1 d . . .
H3pA H 0.128294 0.959827 0.063066 Uiso 0.0608 4 1 d . . .
H4pA H 0.221397 1.114758 0.075888 Uiso 0.0608 4 1 d . . .
H6pA H 0.30497 0.738257 0.008564 Uiso 0.0608 4 1 d . . .
H7pA H 0.211867 0.583326 -0.004258 Uiso 0.0608 4 1 d . . .
H3pB H -0.033957 0.492199 -0.201692 Uiso 0.0608 4 1 d . . .
H4pB H -0.068893 0.604693 -0.294753 Uiso 0.0608 4 1 d . . .
H6pB H -0.135928 1.005976 -0.225459 Uiso 0.0608 4 1 d . . .
H7pB H -0.100993 0.893483 -0.132399 Uiso 0.0608 4 1 d . . .
Cu2 Cu 0.02088 0.38768 -0.02119 Uiso 0.0507 4 1 d . . .
Cu1 Cu 0.5 -1.5 0 Uiso 0.0507 2 1 d . . .
C1 C 0.25 -0.5 -0.25 Uiso 0.0507 2 1 d . . .




loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1pB O2pB . . 1.23 ?
C1pB O1pB . . 1.23 ?
C1pB C2pB . . 1.495 ?
C3A C2A . . 1.4188 ?
C3A C4A . . 1.4188 ?
C3A H3A . . 0.96 ?
C2A C7A . . 1.4188 ?
C2A C1 . . 1.5347 ?
C7B C2B . . 1.4188 ?
C7B C6B . . 1.4188 ?
C7B H7B . . 0.96 ?
C2B C3B . . 1.4188 ?
C2B C1 . . 1.5496 ?
C8B C5B . . 1.5499 ?
C8B C12B . . 1.3621 ?
C8B C9B . . 1.3621 ?
N1B C10B . . 1.3421 ?
N1B C11B . . 1.3421 ?
C5B C4B . . 1.4188 ?
C5B C6B . . 1.4188 ?
O1pA C1pA . . 1.23 ?
O1pA Cu2 . 3_565 1.8528 ?
C8A C5A . . 1.5545 ?
C8A C9A . . 1.3621 ?
C8A C12A . . 1.3621 ?
C4A C5A . . 1.4188 ?
C4A H4A . . 0.96 ?
C5A C6A . . 1.4188 ?
C4B C3B . . 1.4188 ?
C4B H4B . . 0.96 ?
N1A C11A . . 1.3421 ?
N1A C10A . . 1.3421 ?
C6B H6B . . 0.96 ?
C6A C7A . . 1.4188 ?
C6A H6A . . 0.96 ?
C7A H7A . . 0.96 ?
C1pA O2pA . . 1.23 ?
C1pA C2pA . . 1.495 ?
C10B C9B . . 1.3317 ?
C10B H10B . . 0.96 ?
C9A C10A . . 1.3317 ?
C9A H9A . . 0.96 ?
O2pA Cu2 . . 1.9866 ?
C11A C12A . . 1.3317 ?
C11A H11A . . 0.96 ?
C12B C11B . . 1.3317 ?
C12B H12B . . 0.96 ?
O2pB Cu2 . . 1.8479 ?
C11B H11B . . 0.96 ?
O1pB Cu2 . 3_565 1.9244 ?
C9B H9B . . 0.96 ?
C10A H10A . . 0.96 ?
C3B H3B . . 0.96 ?
C12A H12A . . 0.96 ?
C4pA C3pA . . 1.39 ?
C4pA C5pA . . 1.39 ?
C4pA H4pA . . 0.96 ?
C3pA C2pA . . 1.39 ?
C3pA H3pA . . 0.96 ?
C2pA C7pA . . 1.39 ?
C7pA C6pA . . 1.39 ?
C7pA H7pA . . 0.96 ?
C6pA C5pA . . 1.39 ?
C6pA H6pA . . 0.96 ?
C1m O2m . . 1.3095 ?
C1m C2m . . 1.49 ?
C1m O1m . . 1.2705 ?
O2m Cu1 . . 1.9163 ?
C7pB C6pB . . 1.39 ?
C7pB C2pB . . 1.39 ?
C7pB H7pB . . 0.96 ?
C6pB C5pB . . 1.39 ?
C6pB H6pB . . 0.96 ?
C5pB C4pB . . 1.39 ?
C4pB C3pB . . 1.39 ?
C4pB H4pB . . 0.96 ?
C3pB C2pB . . 1.39 ?
C3pB H3pB . . 0.96 ?
C2m C3m . . 1.4344 ?
C2m C7m . . 1.4344 ?
C3m C4m . . 1.4344 ?
C3m H3m . . 0.96 ?
C4m C5m . . 1.4344 ?
C4m H4m . . 0.96 ?
C5m C6m . . 1.4344 ?
C6m C7m . . 1.4344 ?
C6m H6m . . 0.96 ?
C7m H7m . . 0.96 ?
Cu2 Cu2 . 3_565 2.3646 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2pB C1pB O1pB . . . 120 ?
O2pB C1pB C2pB . . . 120 ?
O1pB C1pB C2pB . . . 120 ?
C2A C3A C4A . . . 120 ?
C2A C3A H3A . . . 120 ?
C4A C3A H3A . . . 120 ?
C3A C2A C7A . . . 120 ?
C3A C2A C1 . . . 119.68 ?
C7A C2A C1 . . . 119.44 ?
C2B C7B C6B . . . 120 ?
C2B C7B H7B . . . 120 ?
C6B C7B H7B . . . 120 ?
C7B C2B C3B . . . 120 ?
C7B C2B C1 . . . 119.03 ?
C3B C2B C1 . . . 120.68 ?
C5B C8B C12B . . . 121.21 ?
C5B C8B C9B . . . 121.21 ?
C12B C8B C9B . . . 117.09 ?
C10B N1B C11B . . . 117.04 ?
C8B C5B C4B . . . 118.19 ?
C8B C5B C6B . . . 121.61 ?
C4B C5B C6B . . . 120 ?
C1pA O1pA Cu2 . . 3_565 122.8 ?
C5A C8A C9A . . . 120.99 ?
C5A C8A C12A . . . 120.99 ?
C9A C8A C12A . . . 117.08 ?
C3A C4A C5A . . . 120 ?
C3A C4A H4A . . . 120 ?
C5A C4A H4A . . . 120 ?
C8A C5A C4A . . . 123.19 ?
C8A C5A C6A . . . 116.28 ?
C4A C5A C6A . . . 120 ?
C5B C4B C3B . . . 120 ?
C5B C4B H4B . . . 120 ?
C3B C4B H4B . . . 120 ?
C11A N1A C10A . . . 117.04 ?
C7B C6B C5B . . . 120 ?
C7B C6B H6B . . . 120 ?
C5B C6B H6B . . . 120 ?
C5A C6A C7A . . . 120 ?
C5A C6A H6A . . . 120 ?
C7A C6A H6A . . . 120 ?
C2A C7A C6A . . . 120 ?
C2A C7A H7A . . . 120 ?
C6A C7A H7A . . . 120 ?
O1pA C1pA O2pA . . . 120 ?
O1pA C1pA C2pA . . . 120 ?
O2pA C1pA C2pA . . . 120 ?
N1B C10B C9B . . . 122.22 ?
N1B C10B H10B . . . 118.52 ?
C9B C10B H10B . . . 119.25 ?
C8A C9A C10A . . . 120.71 ?
C8A C9A H9A . . . 118.54 ?
C10A C9A H9A . . . 120.75 ?
C1pA O2pA Cu2 . . . 123.63 ?
N1A C11A C12A . . . 122.22 ?
N1A C11A H11A . . . 118.52 ?
C12A C11A H11A . . . 119.26 ?
C8B C12B C11B . . . 120.71 ?
C8B C12B H12B . . . 118.54 ?
C11B C12B H12B . . . 120.75 ?
C1pB O2pB Cu2 . . . 123.6 ?
N1B C11B C12B . . . 122.22 ?
N1B C11B H11B . . . 118.52 ?
C12B C11B H11B . . . 119.25 ?
C1pB O1pB Cu2 . . 3_565 122.99 ?
C8B C9B C10B . . . 120.71 ?
C8B C9B H9B . . . 118.54 ?
C10B C9B H9B . . . 120.75 ?
N1A C10A C9A . . . 122.22 ?
N1A C10A H10A . . . 118.52 ?
C9A C10A H10A . . . 119.25 ?
C2B C3B C4B . . . 120 ?
C2B C3B H3B . . . 120 ?
C4B C3B H3B . . . 120 ?
C8A C12A C11A . . . 120.71 ?
C8A C12A H12A . . . 118.54 ?
C11A C12A H12A . . . 120.74 ?
C3pA C4pA C5pA . . . 120 ?
C3pA C4pA H4pA . . . 120 ?
C5pA C4pA H4pA . . . 120 ?
C4pA C3pA C2pA . . . 120 ?
C4pA C3pA H3pA . . . 120 ?
C2pA C3pA H3pA . . . 120 ?
C1pA C2pA C3pA . . . 120 ?
C1pA C2pA C7pA . . . 120 ?
C3pA C2pA C7pA . . . 120 ?
C2pA C7pA C6pA . . . 120 ?
C2pA C7pA H7pA . . . 120 ?
C6pA C7pA H7pA . . . 120 ?
C7pA C6pA C5pA . . . 120 ?
C7pA C6pA H6pA . . . 120 ?
C5pA C6pA H6pA . . . 120 ?
C4pA C5pA C6pA . . . 120 ?
O2m C1m C2m . . . 120 ?
O2m C1m O1m . . . 120 ?
C2m C1m O1m . . . 120 ?
C1m O2m Cu1 . . . 92.01 ?
C6pB C7pB C2pB . . . 120 ?
C6pB C7pB H7pB . . . 120 ?
C2pB C7pB H7pB . . . 120 ?
C7pB C6pB C5pB . . . 120 ?
C7pB C6pB H6pB . . . 120 ?
C5pB C6pB H6pB . . . 120 ?
C6pB C5pB C4pB . . . 120 ?
C5pB C4pB C3pB . . . 120 ?
C5pB C4pB H4pB . . . 120 ?
C3pB C4pB H4pB . . . 120 ?
C4pB C3pB C2pB . . . 120 ?
C4pB C3pB H3pB . . . 120 ?
C2pB C3pB H3pB . . . 120 ?
C1pB C2pB C7pB . . . 120 ?
C1pB C2pB C3pB . . . 120 ?
C7pB C2pB C3pB . . . 120 ?
C1m C2m C3m . . . 120 ?
C1m C2m C7m . . . 120 ?
C3m C2m C7m . . . 120 ?
C2m C3m C4m . . . 120 ?
C2m C3m H3m . . . 120 ?
C4m C3m H3m . . . 120 ?
C3m C4m C5m . . . 120 ?
C3m C4m H4m . . . 120 ?
C5m C4m H4m . . . 120 ?
C4m C5m C6m . . . 120 ?
C5m C6m C7m . . . 120 ?
C5m C6m H6m . . . 120 ?
C7m C6m H6m . . . 120 ?
C2m C7m C6m . . . 120 ?
C2m C7m H7m . . . 120 ?
C6m C7m H7m . . . 120 ?
O1pA Cu2 O2pA 3_565 . . 171.97 ?
O1pA Cu2 O2pB 3_565 . . 82.34 ?
O1pA Cu2 O1pB 3_565 . 3_565 103.07 ?
O1pA Cu2 Cu2 3_565 . 3_565 90.02 ?
O2pA Cu2 O2pB . . . 93.43 ?
O2pA Cu2 O1pB . . 3_565 80.29 ?
O2pA Cu2 Cu2 . . 3_565 83 ?
O2pB Cu2 O1pB . . 3_565 170.88 ?
O2pB Cu2 Cu2 . . 3_565 88.02 ?
O1pB Cu2 Cu2 3_565 . 3_565 84.66 ?
O2m Cu1 O2m . . 3_625 180 ?
C2A C1 C2A . . 2_554 76.81 ?
C2A C1 C2B . . . 112.15 ?
C2A C1 C2B . . 2_554 123.49 ?
C2A C1 C2B 2_554 . . 123.49 ?
C2A C1 C2B 2_554 . 2_554 112.15 ?
C2B C1 C2B . . 2_554 107.32 ?

loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_proc_ls_weight
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
3.000000 5789.000000 0.000173 5680.731609 0.000000
3.015000 5750.000000 0.000174 5715.074930 0.000000
3.030000 5783.000000 0.000173 5741.566505 0.000000
3.045000 5680.000000 0.000176 5761.310753 0.000000
3.060000 5738.000000 0.000174 5775.301503 0.000000
3.075000 5781.000000 0.000173 5784.430466 0.000000
3.090000 5793.000000 0.000173 5789.495196 0.000000
3.105000 5694.000000 0.000176 5791.206547 0.000000
3.120000 5703.000000 0.000175 5790.195669 0.000000
3.135000 5698.000000 0.000176 5787.020564 0.000000
3.150000 5758.000000 0.000174 5782.172208 0.000000
3.165000 5705.000000 0.000175 5776.080294 0.000000
3.180000 5689.000000 0.000176 5769.118581 0.000000
3.195000 5815.000000 0.000172 5761.609902 0.000000
3.210000 5872.000000 0.000170 5753.830823 0.000000
3.225000 5698.000000 0.000176 5746.015996 0.000000
3.240000 5751.000000 0.000174 5738.362203 0.000000
3.255000 5644.000000 0.000177 5731.032132 0.000000
3.270000 5624.000000 0.000178 5724.157876 0.000000
3.285000 5694.000000 0.000176 5717.844202 0.000000
3.300000 5749.000000 0.000174 5712.171585 0.000000
3.315000 5767.000000 0.000173 5707.199045 0.000000
3.330000 5781.000000 0.000173 5702.966802 0.000000
3.345000 5784.000000 0.000173 5699.498798 0.000000
3.360000 5664.000000 0.000177 5696.805132 0.000000
3.375000 5660.000000 0.000177 5694.884518 0.000000
3.390000 5687.000000 0.000176 5693.726992 0.000000
3.405000 5695.000000 0.000176 5693.317425 0.000000
3.420000 5803.000000 0.000172 5693.641599 0.000000
3.435000 5679.000000 0.000176 5694.702434 0.000000
3.450000 5738.000000 0.000174 5696.623111 0.000000
3.465000 5705.000000 0.000175 5699.248949 0.000000
3.480000 5767.000000 0.000173 5701.802478 0.000000
3.495000 5679.000000 0.000176 5704.494043 0.000000
3.510000 5681.000000 0.000176 5707.560656 0.000000
3.525000 5781.000000 0.000173 5710.946509 0.000000
3.540000 5737.000000 0.000174 5714.595984 0.000000
3.555000 5771.000000 0.000173 5718.454230 0.000000
3.570000 5654.000000 0.000177 5722.467657 0.000000
3.585000 5702.000000 0.000175 5726.584375 0.000000
3.600000 5748.000000 0.000174 5730.754559 0.000000
3.615000 5815.000000 0.000172 5734.930769 0.000000
3.630000 5683.000000 0.000176 5739.068213 0.000000
3.645000 5802.000000 0.000172 5743.124972 0.000000
3.660000 5723.000000 0.000175 5747.062180 0.000000
3.675000 5665.000000 0.000177 5750.844114 0.000000
3.690000 5753.000000 0.000174 5754.438315 0.000000
3.705000 5781.000000 0.000173 5757.815650 0.000000
3.720000 5736.000000 0.000174 5760.950348 0.000000
3.735000 5643.000000 0.000177 5763.820004 0.000000
3.750000 5779.000000 0.000173 5766.405566 0.000000
3.765000 5918.000000 0.000169 5768.691291 0.000000
3.780000 5772.000000 0.000173 5770.664695 0.000000
3.795000 5754.000000 0.000174 5772.316478 0.000000
3.810000 5666.000000 0.000176 5773.640439 0.000000
3.825000 5636.000000 0.000177 5774.633389 0.000000
3.840000 5773.000000 0.000173 5775.295075 0.000000
3.855000 5626.000000 0.000178 5775.628162 0.000000
3.870000 5740.000000 0.000174 5775.638901 0.000000
3.885000 5786.000000 0.000173 5775.333936 0.000000
3.900000 5632.000000 0.000178 5774.716189 0.000000
3.915000 5768.000000 0.000173 5773.803311 0.000000
3.930000 5682.000000 0.000176 5772.609349 0.000000
3.945000 5771.000000 0.000173 5771.150264 0.000000
3.960000 5716.000000 0.000175 5769.443783 0.000000
3.975000 5737.000000 0.000174 5767.509271 0.000000
3.990000 5696.000000 0.000176 5765.367590 0.000000
4.005000 5692.000000 0.000176 5763.040980 0.000000
4.020000 5628.000000 0.000178 5760.552948 0.000000
4.035000 5796.000000 0.000173 5757.928178 0.000000
4.050000 5725.000000 0.000175 5755.192460 0.000000
4.065000 5699.000000 0.000175 5752.372668 0.000000
4.080000 5634.000000 0.000177 5749.496793 0.000000
4.095000 5684.000000 0.000176 5746.594083 0.000000
4.110000 5736.000000 0.000174 5743.695362 0.000000
4.125000 5808.000000 0.000172 5740.833785 0.000000
4.140000 5807.000000 0.000172 5738.046913 0.000000
4.155000 5913.000000 0.000169 5735.382832 0.000000
4.170000 5830.000000 0.000172 5732.914617 0.000000
4.185000 5856.000000 0.000171 5730.760827 0.000000
4.200000 5646.000000 0.000177 5729.086877 0.000000
4.215000 5780.000000 0.000173 5728.038583 0.000000
4.230000 5692.000000 0.000176 5727.633368 0.000000
4.245000 5779.000000 0.000173 5727.780440 0.000000
4.260000 5857.000000 0.000171 5728.389344 0.000000
4.275000 5764.000000 0.000173 5729.414871 0.000000
4.290000 5753.000000 0.000174 5730.848425 0.000000
4.305000 5819.000000 0.000172 5732.699480 0.000000
4.320000 5760.000000 0.000174 5734.984410 0.000000
4.335000 5845.000000 0.000171 5737.722118 0.000000
4.350000 5896.000000 0.000170 5740.932573 0.000000
4.365000 5932.000000 0.000169 5744.636016 0.000000
4.380000 5771.000000 0.000173 5748.852931 0.000000
4.395000 5826.000000 0.000172 5753.603694 0.000000
4.410000 5932.000000 0.000169 5758.908553 0.000000
4.425000 5861.000000 0.000171 5764.787609 0.000000
4.440000 5852.000000 0.000171 5771.260846 0.000000
4.455000 5865.000000 0.000171 5778.348200 0.000000
4.470000 5807.000000 0.000172 5786.069655 0.000000
4.485000 5744.000000 0.000174 5794.445382 0.000000
4.500000 5898.000000 0.000170 5803.495900 0.000000
4.515000 5845.000000 0.000171 5813.242291 0.000000
4.530000 5883.000000 0.000170 5823.706441 0.000000
4.545000 6002.000000 0.000167 5834.911345 0.000000
4.560000 5829.000000 0.000172 5846.881467 0.000000
4.575000 5881.000000 0.000170 5859.643169 0.000000
4.590000 5976.000000 0.000167 5873.225233 0.000000
4.605000 5994.000000 0.000167 5887.659490 0.000000
4.620000 5964.000000 0.000168 5902.981580 0.000000
4.635000 5924.000000 0.000169 5919.231886 0.000000
4.650000 5966.000000 0.000168 5936.456690 0.000000
4.665000 6092.000000 0.000164 5954.709593 0.000000
4.680000 6045.000000 0.000165 5974.053317 0.000000
4.695000 6059.000000 0.000165 5994.561971 0.000000
4.710000 6019.000000 0.000166 6016.323966 0.000000
4.725000 6020.000000 0.000166 6039.445788 0.000000
4.740000 6077.000000 0.000165 6064.056987 0.000000
4.755000 6122.000000 0.000163 6090.317044 0.000000
4.770000 6139.000000 0.000163 6118.423931 0.000000
4.785000 6086.000000 0.000164 6148.626608 0.000000
4.800000 6052.000000 0.000165 6181.242658 0.000000
4.815000 6080.000000 0.000164 6216.683661 0.000000
4.830000 6221.000000 0.000161 6255.493035 0.000000
4.845000 6280.000000 0.000159 6298.404605 0.000000
4.860000 6293.000000 0.000159 6346.438251 0.000000
4.875000 6364.000000 0.000157 6401.070257 0.000000
4.890000 6314.000000 0.000158 6464.579598 0.000000
4.905000 6413.000000 0.000156 6540.810402 0.000000
4.920000 6396.000000 0.000156 6636.432046 0.000000
4.935000 6467.000000 0.000155 6760.314167 0.000000
4.950000 6551.000000 0.000153 6912.365397 0.000000
4.965000 6647.000000 0.000150 7054.685404 0.000000
4.980000 6774.000000 0.000148 7087.100009 0.000000
4.995000 6729.000000 0.000149 6915.967656 0.000000
5.010000 6525.000000 0.000153 6639.136018 0.000000
5.025000 6308.000000 0.000159 6423.749013 0.000000
5.040000 6171.000000 0.000162 6308.351649 0.000000
5.055000 6290.000000 0.000159 6260.264546 0.000000
5.070000 6204.000000 0.000161 6244.089787 0.000000
5.085000 6234.000000 0.000160 6241.205266 0.000000
5.100000 6268.000000 0.000160 6244.427610 0.000000
5.115000 6317.000000 0.000158 6251.028424 0.000000
5.130000 6252.000000 0.000160 6259.835357 0.000000
5.145000 6265.000000 0.000160 6270.120727 0.000000
5.160000 6234.000000 0.000160 6281.419649 0.000000
5.175000 6309.000000 0.000159 6293.420153 0.000000
5.190000 6272.000000 0.000159 6305.904865 0.000000
5.205000 6439.000000 0.000155 6318.717220 0.000000
5.220000 6398.000000 0.000156 6331.741036 0.000000
5.235000 6392.000000 0.000156 6344.887745 0.000000
5.250000 6357.000000 0.000157 6358.088185 0.000000
5.265000 6556.000000 0.000153 6371.287185 0.000000
5.280000 6754.000000 0.000148 6384.439912 0.000000
5.295000 6818.000000 0.000147 6397.509368 0.000000
5.310000 6907.000000 0.000145 6410.464635 0.000000
5.325000 6908.000000 0.000145 6423.279645 0.000000
5.340000 7149.000000 0.000140 6435.932300 0.000000
5.355000 7224.000000 0.000138 6448.403850 0.000000
5.370000 7044.000000 0.000142 6460.678457 0.000000
5.385000 7017.000000 0.000143 6472.742894 0.000000
5.400000 6734.000000 0.000149 6484.586361 0.000000
5.415000 6677.000000 0.000150 6496.200392 0.000000
5.430000 6491.000000 0.000154 6507.578845 0.000000
5.445000 6369.000000 0.000157 6518.718019 0.000000
5.460000 6390.000000 0.000156 6529.617079 0.000000
5.475000 6357.000000 0.000157 6540.277789 0.000000
5.490000 6415.000000 0.000156 6550.705020 0.000000
5.505000 6391.000000 0.000156 6560.907592 0.000000
5.520000 6544.000000 0.000153 6570.899007 0.000000
5.535000 6462.000000 0.000155 6580.698751 0.000000
5.550000 6510.000000 0.000154 6590.334191 0.000000
5.565000 6474.000000 0.000154 6599.843469 0.000000
5.580000 6508.000000 0.000154 6609.280112 0.000000
5.595000 6445.000000 0.000155 6618.720837 0.000000
5.610000 6561.000000 0.000152 6628.280598 0.000000
5.625000 6550.000000 0.000153 6638.148690 0.000000
5.640000 6563.000000 0.000152 6648.683383 0.000000
5.655000 6634.000000 0.000151 6660.614024 0.000000
5.670000 6680.000000 0.000150 6675.287504 0.000000
5.685000 6644.000000 0.000151 6694.536124 0.000000
5.700000 6679.000000 0.000150 6719.471895 0.000000
5.715000 6631.000000 0.000151 6749.389061 0.000000
5.730000 6616.000000 0.000151 6782.812840 0.000000
5.745000 6627.000000 0.000151 6818.668579 0.000000
5.760000 6745.000000 0.000148 6856.433394 0.000000
5.775000 6857.000000 0.000146 6895.916601 0.000000
5.790000 6766.000000 0.000148 6937.091700 0.000000
5.805000 6748.000000 0.000148 6980.003988 0.000000
5.820000 7039.000000 0.000142 7024.743768 0.000000
5.835000 7071.000000 0.000141 7071.435742 0.000000
5.850000 7179.000000 0.000139 7120.235207 0.000000
5.865000 7220.000000 0.000139 7171.327926 0.000000
5.880000 7330.000000 0.000136 7224.933836 0.000000
5.895000 7479.000000 0.000134 7281.324417 0.000000
5.910000 7495.000000 0.000133 7340.841839 0.000000
5.925000 7607.000000 0.000131 7403.453636 0.000000
5.940000 7750.000000 0.000129 7469.759128 0.000000
5.955000 7926.000000 0.000126 7540.185862 0.000000
5.970000 8075.000000 0.000124 7615.221273 0.000000
5.985000 8291.000000 0.000121 7695.430791 0.000000
6.000000 8566.000000 0.000117 7781.473871 0.000000
6.015000 8523.000000 0.000117 7874.128200 0.000000
6.030000 8599.000000 0.000116 7974.314642 0.000000
6.045000 8961.000000 0.000112 8083.139527 0.000000
6.060000 8900.000000 0.000112 8201.909739 0.000000
6.075000 9302.000000 0.000108 8332.216605 0.000000
6.090000 9618.000000 0.000104 8476.075422 0.000000
6.105000 9787.000000 0.000102 8635.934626 0.000000
6.120000 10272.000000 0.000097 8814.940600 0.000000
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_exptl_crystal_colour            'Light Blue'
_exptl_crystal_description       'crystalline powder'
