# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2270218'
loop_
_audit_author_name
_audit_author_address
'Inhar inhar imaz'
;Catalan institute of nanoscience and nantechnology
Spain
;
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 Cu2 N2 O14'
_chemical_formula_sum            'C26 H28 Cu2 N2 O14'
_chemical_formula_weight         719.58
_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 0.0052 0.0023 '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 0.2556 1.6827 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0094 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0162 0.0086 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.7885(7)
_cell_length_b                   11.2616(2)
_cell_length_c                   20.4116(4)
_cell_angle_alpha                90
_cell_angle_beta                 123.683(2)
_cell_angle_gamma                90
_cell_volume                     6654.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    12908
_cell_measurement_theta_max      32.2961208424
_cell_measurement_theta_min      1.39912719224
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2282
_diffrn_reflns_av_unetI/netI     0.1471
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25884
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        26.389
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_min         1.636
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'MD2M - Maatel'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'ALBA BL13-XALOC, in-vacuum undulator (IVU21)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3110
_reflns_number_total             4166
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'XDS (Kabsch W., 2010)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'XDS (Kabsch W., 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.108
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.069
_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)+(0.1544P)²+10.1884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2420
_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
 N2-C5
 1.399 with sigma of 0.02
 C5-C6
 2.2 with sigma of 0.02
3. Rigid bond restraints
 O00V, C4, N2, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00U, O006, O004
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00U, C00G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00F, C00I, C00J, C00M, C00O, C00G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C00U \\sim O006 \\sim O004 \\sim C00G: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C00G \\sim C00M \\sim C00J \\sim C00I \\sim C00F \\sim C00O: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C00U) \\sim Ueq, Uanis(O004) \\sim Ueq, Uanis(O006) \\sim Ueq,
Uanis(C00G) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C00M) \\sim Ueq, Uanis(C00J) \\sim Ueq, Uanis(C00I) \\sim Ueq,
Uanis(C00F) \\sim Ueq, Uanis(C00O) \\sim Ueq, Uanis(C00G) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C00U) = Uanis(O006) = Uanis(O004)
Uanis(C00G) = Uanis(C00O) = Uanis(C00M)
5.a Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00T(H00T), C00X(H00X), C4(H4)
5.b Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,
 H01H,H01I), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.76397(3) 0.36065(7) 0.51364(5) 0.0246(4) Uani 1 1 d . . . . .
Cu02 Cu 0.50342(3) -0.02829(6) 0.44128(5) 0.0255(4) Uani 1 1 d . . . . .
O003 O 0.71693(17) 0.3814(4) 0.5361(3) 0.0375(14) Uani 1 1 d . . . . .
O004 O 0.54679(16) 0.1397(4) 0.5873(3) 0.0317(9) Uani 1 1 d . U . . .
O005 O 0.54957(17) 0.8579(4) 0.5208(3) 0.0338(13) Uani 1 1 d . . . . .
O006 O 0.55080(16) 0.0966(4) 0.4847(3) 0.0317(9) Uani 1 1 d . U . . .
O007 O 0.78319(19) 0.5440(4) 0.5153(4) 0.0440(15) Uani 1 1 d . . . . .
O008 O 0.69138(18) 0.8188(4) 0.8762(3) 0.0428(14) Uani 1 1 d . . . . .
O009 O 0.69480(19) 0.5136(4) 0.6220(3) 0.0424(15) Uani 1 1 d . . . . .
O00A O 0.5728(2) 0.3765(4) 0.6364(4) 0.0523(17) Uani 1 1 d . . . . .
O00B O 0.69407(19) 0.1951(4) 0.5147(4) 0.0465(16) Uani 1 1 d . . . . .
O00C O 0.7152(2) 0.6334(4) 0.9007(3) 0.0502(17) Uani 1 1 d . . . . .
O00D O 0.54355(18) 0.9040(4) 0.6201(3) 0.0392(14) Uani 1 1 d . . . . .
O00E O 0.6913(2) 0.4886(4) 0.7818(3) 0.0470(16) Uani 1 1 d . . . . .
C00F C 0.6629(2) 0.3192(5) 0.5647(4) 0.0254(17) Uani 1 1 d . U . . .
C00G C 0.5973(2) 0.2489(5) 0.5666(4) 0.0294(10) Uani 1 1 d . U . . .
C00H C 0.6586(2) 0.6853(5) 0.7714(4) 0.0255(18) Uani 1 1 d . . . . .
C00I C 0.6640(2) 0.4225(6) 0.6040(4) 0.0262(17) Uani 1 1 d . U . . .
C00J C 0.6322(2) 0.4417(5) 0.6227(4) 0.0264(17) Uani 1 1 d . U . . .
C00K C 0.6305(2) 0.5575(5) 0.6579(5) 0.0255(18) Uani 1 1 d . . . . .
O00L O 0.5695(2) 0.6152(4) 0.5316(3) 0.0517(17) Uani 1 1 d . . . . .
C00M C 0.5994(3) 0.3556(5) 0.6076(5) 0.0294(10) Uani 1 1 d . U . . .
C00N C 0.6605(3) 0.5773(6) 0.7366(4) 0.0293(19) Uani 1 1 d . . . . .
C00O C 0.6288(2) 0.2376(6) 0.5469(4) 0.0294(10) Uani 1 1 d . U . . .
H00O H 0.627074 0.168416 0.518788 0.035 Uiso 1 1 calc R . . . .
C00P C 0.6938(2) 0.2979(6) 0.5362(4) 0.0254(18) Uani 1 1 d . . . . .
C00Q C 0.5950(2) 0.7511(6) 0.6401(5) 0.0322(19) Uani 1 1 d . . . . .
C00R C 0.5995(3) 0.6415(6) 0.6089(5) 0.0292(19) Uani 1 1 d . . . . .
C00S C 0.6906(2) 0.7143(7) 0.8546(5) 0.0298(19) Uani 1 1 d . . . . .
C00T C 0.6258(2) 0.7673(6) 0.7203(5) 0.0313(19) Uani 1 1 d . . . . .
H00T H 0.624260 0.840330 0.742135 0.038 Uiso 1 1 calc R . . . .
C00U C 0.5619(3) 0.1549(6) 0.5458(5) 0.0317(9) Uani 1 1 d . U . . .
O00V O 0.5159(3) -0.0816(7) 0.3556(4) 0.079(2) Uani 1 1 d . U . . .
C00W C 0.5601(2) 0.8447(6) 0.5890(5) 0.0269(18) Uani 1 1 d . . . . .
C00X C 0.7908(4) 0.5672(8) 0.4625(6) 0.071(3) Uani 1 1 d . . . . .
H00X H 0.788796 0.502577 0.430862 0.085 Uiso 1 1 calc R . . . .
N00Y N 0.8010(4) 0.6692(7) 0.4476(6) 0.097(4) Uani 1 1 d . . . . .
C00Z C 0.5257(4) 0.3846(9) 0.5824(8) 0.085(4) Uani 1 1 d . . . . .
H00A H 0.518392 0.366812 0.529618 0.128 Uiso 1 1 calc GR . . . .
H00B H 0.515300 0.465107 0.583147 0.128 Uiso 1 1 calc GR . . . .
H00C H 0.509966 0.327448 0.596035 0.128 Uiso 1 1 calc GR . . . .
C010 C 0.7423(4) 0.4884(9) 0.6831(7) 0.073(3) Uani 1 1 d . . . . .
H01A H 0.762299 0.513429 0.665757 0.110 Uiso 1 1 calc GR . . . .
H01B H 0.746020 0.402913 0.693914 0.110 Uiso 1 1 calc GR . . . .
H01C H 0.750871 0.531627 0.731005 0.110 Uiso 1 1 calc GR . . . .
C011 C 0.6761(3) 0.4105(9) 0.8184(6) 0.080(3) Uani 1 1 d . . . . .
H01D H 0.644574 0.383920 0.779344 0.120 Uiso 1 1 calc GR . . . .
H01E H 0.676756 0.452577 0.861038 0.120 Uiso 1 1 calc GR . . . .
H01F H 0.696719 0.341493 0.840042 0.120 Uiso 1 1 calc GR . . . .
C012 C 0.5866(4) 0.6405(10) 0.4824(7) 0.089(4) Uani 1 1 d . . . . .
H01G H 0.568168 0.596967 0.432642 0.133 Uiso 1 1 calc GR . . . .
H01H H 0.619004 0.615653 0.509726 0.133 Uiso 1 1 calc GR . . . .
H01I H 0.584328 0.725903 0.471610 0.133 Uiso 1 1 calc GR . . . .
N2 N 0.5723(4) -0.1000(12) 0.3268(7) 0.119(4) Uani 1 1 d D U . . .
C4 C 0.5466(6) -0.069(2) 0.3520(9) 0.151(7) Uani 1 1 d . U . . .
H4 H 0.561377 0.000207 0.382881 0.181 Uiso 1 1 calc R . . . .
C6 C 0.6075(6) -0.057(3) 0.3189(13) 0.278(15) Uani 1 1 d D U . . .
H6A H 0.593909 -0.026737 0.265485 0.417 Uiso 1 1 calc GR . . . .
H6B H 0.628954 -0.122049 0.328802 0.417 Uiso 1 1 calc GR . . . .
H6C H 0.624315 0.006595 0.357069 0.417 Uiso 1 1 calc GR . . . .
C5 C 0.5656(10) -0.2172(16) 0.2965(14) 0.251(12) Uani 1 1 d D U . . .
H5A H 0.576671 -0.274555 0.339472 0.376 Uiso 1 1 calc GR . . . .
H5B H 0.582929 -0.227517 0.271939 0.376 Uiso 1 1 calc GR . . . .
H5C H 0.532684 -0.230477 0.257103 0.376 Uiso 1 1 calc GR . . . .
C1 C 0.7985(9) 0.7753(12) 0.4869(12) 0.193(11) Uani 1 1 d . . . . .
H1A H 0.766039 0.795237 0.464485 0.289 Uiso 1 1 calc GR . . . .
H1B H 0.813644 0.841877 0.479039 0.289 Uiso 1 1 calc GR . . . .
H1C H 0.814069 0.759546 0.543342 0.289 Uiso 1 1 calc GR . . . .
C3 C 0.8052(10) 0.6877(14) 0.3837(14) 0.227(13) Uani 1 1 d . . . . .
H3A H 0.808710 0.611012 0.364928 0.341 Uiso 1 1 calc GR . . . .
H3B H 0.832345 0.737161 0.400662 0.341 Uiso 1 1 calc GR . . . .
H3C H 0.777448 0.727751 0.341119 0.341 Uiso 1 1 calc GR . . . .


_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 2.6202(15) 7_656 ?
Cu01 O003 1.942(5) . ?
Cu01 O007 2.165(4) . ?
Cu01 O008 1.954(5) 4_646 ?
Cu01 O00B 1.948(5) 7_656 ?
Cu01 O00C 1.964(5) 6_565 ?
Cu02 Cu02 2.6158(17) 5_656 ?
Cu02 O004 1.958(4) 5_656 ?
Cu02 O005 1.992(5) 1_545 ?
Cu02 O006 1.965(4) . ?
Cu02 O00D 1.982(5) 5_666 ?
Cu02 O00V 2.110(6) . ?
O003 C00P 1.239(8) . ?
O004 C00U 1.233(9) . ?
O005 C00W 1.235(9) . ?
O006 C00U 1.264(9) . ?
O007 C00X 1.271(11) . ?
O008 C00S 1.251(9) . ?
O009 C00I 1.380(8) . ?
O009 C010 1.443(12) . ?
O00A C00M 1.362(9) . ?
O00A C00Z 1.381(13) . ?
O00B C00P 1.241(8) . ?
O00C C00S 1.247(9) . ?
O00D C00W 1.260(9) . ?
O00E C00N 1.378(9) . ?
O00E C011 1.432(12) . ?
C00F C00I 1.402(10) . ?
C00F C00O 1.380(9) . ?
C00F C00P 1.498(10) . ?
C00G C00M 1.444(9) . ?
C00G C00O 1.365(10) . ?
C00G C00U 1.497(9) . ?
C00H C00N 1.428(10) . ?
C00H C00S 1.461(10) . ?
C00H C00T 1.387(9) . ?
C00I C00J 1.372(10) . ?
C00J C00K 1.506(9) . ?
C00J C00M 1.395(10) . ?
C00K C00N 1.365(10) . ?
C00K C00R 1.365(10) . ?
O00L C00R 1.356(9) . ?
O00L C012 1.455(13) . ?
C00O H00O 0.9500 . ?
C00Q C00R 1.436(10) . ?
C00Q C00T 1.385(10) . ?
C00Q C00W 1.506(10) . ?
C00T H00T 0.9500 . ?
O00V C4 1.120(17) . ?
C00X H00X 0.9500 . ?
C00X N00Y 1.288(12) . ?
N00Y C1 1.467(16) . ?
N00Y C3 1.406(16) . ?
C00Z H00A 0.9800 . ?
C00Z H00B 0.9800 . ?
C00Z H00C 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C012 H01I 0.9800 . ?
N2 C4 1.304(17) . ?
N2 C6 1.405(18) . ?
N2 C5 1.422(15) . ?
C4 H4 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
O003 Cu01 Cu01 84.43(13) . 7_656 ?
O003 Cu01 O007 100.0(2) . . ?
O003 Cu01 O008 89.6(2) . 4_646 ?
O003 Cu01 O00B 167.59(19) . 7_656 ?
O003 Cu01 O00C 88.8(3) . 6_565 ?
O007 Cu01 Cu01 170.24(17) . 7_656 ?
O008 Cu01 Cu01 88.82(15) 4_646 7_656 ?
O008 Cu01 O007 99.8(2) 4_646 . ?
O008 Cu01 O00C 167.6(2) 4_646 6_565 ?
O00B Cu01 Cu01 83.19(14) 7_656 7_656 ?
O00B Cu01 O007 92.1(2) 7_656 . ?
O00B Cu01 O008 90.9(3) 7_656 4_646 ?
O00B Cu01 O00C 88.0(3) 7_656 6_565 ?
O00C Cu01 Cu01 78.81(15) 6_565 7_656 ?
O00C Cu01 O007 92.5(2) 6_565 . ?
O004 Cu02 Cu02 84.82(15) 5_656 5_656 ?
O004 Cu02 O005 90.7(2) 5_656 1_545 ?
O004 Cu02 O006 168.4(2) 5_656 . ?
O004 Cu02 O00D 88.7(2) 5_656 5_666 ?
O004 Cu02 O00V 97.5(2) 5_656 . ?
O005 Cu02 Cu02 81.45(17) 1_545 5_656 ?
O005 Cu02 O00V 92.8(3) 1_545 . ?
O006 Cu02 Cu02 83.78(14) . 5_656 ?
O006 Cu02 O005 89.9(2) . 1_545 ?
O006 Cu02 O00D 88.3(2) . 5_666 ?
O006 Cu02 O00V 94.1(2) . . ?
O00D Cu02 Cu02 86.88(16) 5_666 5_656 ?
O00D Cu02 O005 168.3(2) 5_666 1_545 ?
O00D Cu02 O00V 98.8(3) 5_666 . ?
O00V Cu02 Cu02 173.9(2) . 5_656 ?
C00P O003 Cu01 122.9(4) . . ?
C00U O004 Cu02 122.3(4) . 5_656 ?
C00W O005 Cu02 126.7(5) . 1_565 ?
C00U O006 Cu02 122.5(4) . . ?
C00X O007 Cu01 112.9(5) . . ?
C00S O008 Cu01 118.7(5) . 4_656 ?
C00I O009 C010 115.6(6) . . ?
C00M O00A C00Z 117.2(8) . . ?
C00P O00B Cu01 124.1(5) . 7_656 ?
C00S O00C Cu01 130.2(5) . 6_566 ?
C00W O00D Cu02 120.1(5) . 5_666 ?
C00N O00E C011 114.7(7) . . ?
C00I C00F C00P 123.9(6) . . ?
C00O C00F C00I 116.7(6) . . ?
C00O C00F C00P 119.2(6) . . ?
C00M C00G C00U 121.4(7) . . ?
C00O C00G C00M 117.3(6) . . ?
C00O C00G C00U 121.3(6) . . ?
C00N C00H C00S 123.5(6) . . ?
C00T C00H C00N 116.1(6) . . ?
C00T C00H C00S 120.2(6) . . ?
O009 C00I C00F 122.7(6) . . ?
C00J C00I O009 115.9(6) . . ?
C00J C00I C00F 121.4(6) . . ?
C00I C00J C00K 121.4(6) . . ?
C00I C00J C00M 121.0(6) . . ?
C00M C00J C00K 117.6(7) . . ?
C00N C00K C00J 119.7(6) . . ?
C00R C00K C00J 118.4(7) . . ?
C00R C00K C00N 121.9(6) . . ?
C00R O00L C012 114.5(7) . . ?
O00A C00M C00G 124.5(6) . . ?
O00A C00M C00J 116.9(6) . . ?
C00J C00M C00G 118.6(7) . . ?
O00E C00N C00H 121.2(6) . . ?
C00K C00N O00E 118.2(6) . . ?
C00K C00N C00H 120.5(6) . . ?
C00F C00O H00O 117.5 . . ?
C00G C00O C00F 125.0(6) . . ?
C00G C00O H00O 117.5 . . ?
O003 C00P O00B 125.1(7) . . ?
O003 C00P C00F 119.1(6) . . ?
O00B C00P C00F 115.8(6) . . ?
C00R C00Q C00W 122.6(7) . . ?
C00T C00Q C00R 115.8(6) . . ?
C00T C00Q C00W 121.6(6) . . ?
C00K C00R C00Q 120.4(7) . . ?
O00L C00R C00K 119.1(6) . . ?
O00L C00R C00Q 120.1(6) . . ?
O008 C00S C00H 118.2(7) . . ?
O00C C00S O008 123.4(7) . . ?
O00C C00S C00H 118.4(6) . . ?
C00H C00T H00T 117.4 . . ?
C00Q C00T C00H 125.1(6) . . ?
C00Q C00T H00T 117.4 . . ?
O004 C00U O006 126.3(6) . . ?
O004 C00U C00G 120.1(6) . . ?
O006 C00U C00G 113.6(7) . . ?
C4 O00V Cu02 131.3(12) . . ?
O005 C00W O00D 124.9(7) . . ?
O005 C00W C00Q 119.0(7) . . ?
O00D C00W C00Q 116.1(7) . . ?
O007 C00X H00X 116.7 . . ?
O007 C00X N00Y 126.7(9) . . ?
N00Y C00X H00X 116.7 . . ?
C00X N00Y C1 119.3(11) . . ?
C00X N00Y C3 122.3(10) . . ?
C3 N00Y C1 117.0(10) . . ?
O00A C00Z H00A 109.5 . . ?
O00A C00Z H00B 109.5 . . ?
O00A C00Z H00C 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
O009 C010 H01A 109.5 . . ?
O009 C010 H01B 109.5 . . ?
O009 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
O00E C011 H01D 109.5 . . ?
O00E C011 H01E 109.5 . . ?
O00E C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
O00L C012 H01G 109.5 . . ?
O00L C012 H01H 109.5 . . ?
O00L C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C4 N2 C6 142(2) . . ?
C4 N2 C5 116.2(18) . . ?
C6 N2 C5 102.2(14) . . ?
O00V C4 N2 151(2) . . ?
O00V C4 H4 104.3 . . ?
N2 C4 H4 104.3 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N00Y C1 H1A 109.5 . . ?
N00Y C1 H1B 109.5 . . ?
N00Y C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N00Y C3 H3A 109.5 . . ?
N00Y C3 H3B 109.5 . . ?
N00Y C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.126 0.250 272.0 57.4 ?
2 0.000 0.126 0.750 272.0 58.0 ?
3 0.189 0.367 0.224 74.0 0.0 ?
4 0.189 0.633 0.724 74.0 0.0 ?
5 0.311 0.133 0.776 74.0 0.0 ?
6 0.311 0.867 0.276 74.0 0.0 ?
7 0.500 0.626 0.750 272.0 57.9 ?
8 0.500 0.374 0.250 272.0 57.2 ?
9 0.689 -0.133 0.224 74.0 0.0 ?
10 0.689 0.133 0.724 74.0 0.0 ?
11 0.811 0.367 0.276 74.0 0.0 ?
12 0.811 0.633 0.776 74.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: we attribute this value to 
the data collection geometry in /phi scan around one angle
;
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: we attribute this value to the bad quality of diffraction. 
We tested many crystals, unfortunately we have not been able to improve this value
;
_vrf_PLAT020_shelx               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.228 Report
RESPONSE: e attribute this value to the bad quality of diffraction. 
We tested many crystals, unfortunately we have not been able to improve this valu
;
_vrf_PLAT213_shelx               
;
PROBLEM: Atom O009            has ADP max/min Ratio .....        4.6 oblate
RESPONSE: Coordinated DMF solvent shows some disorder and big thermal ellipsoids
;
_vrf_PLAT220_shelx               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: Coordinated DMF solvent shows some disorder and big thermal ellipsoids
;
_vrf_PLAT241_shelx               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C4 Check 
RESPONSE: Coordinated DMF solvent shows some disorder and big thermal ellipsoids
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       N00Y Check 
RESPONSE: Coordinated DMF solvent shows some disorder and big thermal ellipsoids
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2270220'
loop_
_audit_author_name
_audit_author_address
'Inhar inhar imaz'
;Catalan institute of nanoscience and nantechnology
Spain
;
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2023-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H23 Cu N O9'
_chemical_formula_sum            'C21 H23 Cu N O9'
_chemical_formula_weight         496.94
_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 0.0052 0.0023 '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 0.2556 1.6827 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0094 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0162 0.0086 '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           14
_space_group_name_H-M_alt        'P 1 1 21/b'
_space_group_name_Hall           '-P 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'

_cell_length_a                   11.306(4)
_cell_length_b                   13.0779(4)
_cell_length_c                   14.8702(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                108.499(2)
_cell_volume                     2085.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9469
_cell_measurement_theta_max      33.6759418709
_cell_measurement_theta_min      1.90821795426
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26209
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         33.942
_diffrn_reflns_theta_min         2.209
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 
'Pilatus DECTRIS 6M, 424 x 435mm active area, 6 Mpixels'
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measurement_device_type  'MD2M - Maatel'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'ALBA BL13-XALOC, in-vacuum undulator (IVU21)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3668
_reflns_number_total             4377
_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       'XDS (Kabsch W., 2010)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'XDS (Kabsch W., 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.606
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.090
_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)+(0.0731P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1483
_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
 H7AA-C7AA
 0.9 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C1(H1), C2AA(H2AA), C3AA(H3AA)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C9AA(H9AA,
 H9AB,H9AC), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.47642(3) 0.51816(2) 0.08331(2) 0.01774(15) Uani 1 1 d . . . . .
O1 O 0.39266(19) 0.61624(16) 0.03484(12) 0.0253(4) Uani 1 1 d . . . . .
O2 O 0.6348(2) 0.63816(17) 0.08331(11) 0.0237(4) Uani 1 1 d . . . . .
O3 O 0.12357(19) 0.89938(15) -0.18567(11) 0.0251(4) Uani 1 1 d . . . . .
O4 O 0.32570(19) 0.39548(17) 0.05908(12) 0.0274(4) Uani 1 1 d . . . . .
O5 O 1.18366(19) 0.96403(15) 0.04943(12) 0.0263(4) Uani 1 1 d . . . . .
O6 O 0.9268(2) 0.64690(17) -0.08370(12) 0.0279(5) Uani 1 1 d . . . . .
O7 O 0.1958(2) 0.69901(17) 0.05634(12) 0.0296(5) Uani 1 1 d . . . . .
O8 O 0.4274(2) 0.52049(17) 0.22482(11) 0.0311(5) Uani 1 1 d . . . . .
O9 O 0.5728(2) 0.42019(16) 0.10783(12) 0.0249(4) Uani 1 1 d . . . . .
C10 C 0.3086(3) 0.6955(2) -0.08321(15) 0.0200(5) Uani 1 1 d . . . . .
C11 C 0.1860(3) 0.8322(2) -0.15649(16) 0.0207(5) Uani 1 1 d . . . . .
C12 C 0.3815(3) 0.6255(2) -0.04889(16) 0.0205(5) Uani 1 1 d . . . . .
C13 C 0.2703(3) 0.8003(2) -0.20845(17) 0.0248(6) Uani 1 1 d . . . . .
H13 H 0.287809 0.825410 -0.268485 0.030 Uiso 1 1 calc R . . . .
N14 N 0.4565(3) 0.3956(3) 0.3229(2) 0.0477(7) Uani 1 1 d . . . . .
C15 C 1.0510(2) 0.80847(19) -0.01816(15) 0.0184(5) Uani 1 1 d . . . . .
C16 C 1.0655(3) 0.89401(19) 0.04286(16) 0.0214(5) Uani 1 1 d . . . . .
C1 C 0.3284(3) 0.7317(2) -0.17168(17) 0.0230(5) Uani 1 1 d . . . . .
H1 H 0.383892 0.708369 -0.208149 0.028 Uiso 1 1 calc R . . . .
C2 C 0.9342(3) 0.7328(2) -0.02852(16) 0.0192(5) Uani 1 1 d . . . . .
C3 C 0.2218(2) 0.7279(2) -0.03207(15) 0.0193(5) Uani 1 1 d . . . . .
C4AA C 0.7048(3) 0.6539(2) 0.01448(16) 0.0212(5) Uani 1 1 d . . . . .
C2AA C 0.8493(3) 0.8230(2) 0.08165(15) 0.0236(6) Uani 1 1 d . . . . .
H2AA H 0.780803 0.827778 0.116475 0.028 Uiso 1 1 calc R . . . .
C8AA C 0.8308(2) 0.7373(2) 0.02188(16) 0.0201(5) Uani 1 1 d . . . . .
C4 C 1.2050(3) 1.0500(2) 0.11305(18) 0.0329(7) Uani 1 1 d . . . . .
H4A H 1.146013 1.089626 0.102181 0.049 Uiso 1 1 calc GR . . . .
H4B H 1.290485 1.098918 0.106466 0.049 Uiso 1 1 calc GR . . . .
H4C H 1.193275 1.020220 0.174104 0.049 Uiso 1 1 calc GR . . . .
C3AA C 0.9636(3) 0.9012(2) 0.09196(15) 0.0241(6) Uani 1 1 d . . . . .
H3AA H 0.972757 0.959503 0.132302 0.029 Uiso 1 1 calc R . . . .
C6 C 0.1579(3) 0.7933(2) -0.06870(16) 0.0188(5) Uani 1 1 d . . . . .
C7 C 0.8987(3) 0.6602(3) -0.17627(19) 0.0385(8) Uani 1 1 d . . . . .
H7A H 0.965641 0.651800 -0.214439 0.058 Uiso 1 1 calc GR . . . .
H7B H 0.891422 0.732217 -0.185063 0.058 Uiso 1 1 calc GR . . . .
H7C H 0.819719 0.605559 -0.192499 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.1326(4) 0.5897(3) 0.0740(2) 0.0411(8) Uani 1 1 d . . . . .
H8A H 0.156274 0.544917 0.029075 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.042450 0.576732 0.071173 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.155088 0.571234 0.134110 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.1508(4) 0.9414(3) -0.27519(18) 0.0375(8) Uani 1 1 d . . . . .
H9A H 0.122995 0.882212 -0.318648 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.240924 0.976538 -0.281493 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.107236 0.993971 -0.286545 0.056 Uiso 1 1 calc GR . . . .
C9AA C 0.3759(4) 0.2987(3) 0.2762(3) 0.0529(10) Uani 1 1 d . . . . .
H9AA H 0.292794 0.276192 0.303669 0.079 Uiso 1 1 calc GR . . . .
H9AB H 0.412366 0.240217 0.281537 0.079 Uiso 1 1 calc GR . . . .
H9AC H 0.369080 0.315314 0.212564 0.079 Uiso 1 1 calc GR . . . .
C7AA C 0.4717(3) 0.4932(3) 0.2922(2) 0.0398(8) Uani 1 1 d D . . . .
C14 C 0.5119(4) 0.3793(4) 0.4084(2) 0.0622(13) Uani 1 1 d . . . . .
H14A H 0.448457 0.364637 0.455783 0.093 Uiso 1 1 calc GR . . . .
H14B H 0.580652 0.444393 0.423643 0.093 Uiso 1 1 calc GR . . . .
H14C H 0.543646 0.318029 0.403048 0.093 Uiso 1 1 calc GR . . . .
H7AA H 0.525(4) 0.558(3) 0.321(3) 0.081(16) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.6097(5) 3_665 ?
Cu1 O1 1.9577(18) . ?
Cu1 O2 1.971(2) . ?
Cu1 O4 1.968(2) . ?
Cu1 O8 2.1787(17) . ?
Cu1 O9 1.9612(19) . ?
O1 C12 1.261(3) . ?
O2 C4AA 1.270(3) . ?
O3 C11 1.361(3) . ?
O3 C9 1.436(3) . ?
O4 C4AA 1.262(3) 3_665 ?
O5 C16 1.362(3) . ?
O5 C4 1.430(3) . ?
O6 C2 1.372(3) . ?
O6 C7 1.436(4) . ?
O7 C3 1.374(3) . ?
O7 C8 1.405(4) . ?
O8 C7AA 1.222(4) . ?
O9 C12 1.260(3) 3_665 ?
C10 C12 1.502(4) . ?
C10 C1 1.392(3) . ?
C10 C3 1.409(4) . ?
C11 C13 1.390(4) . ?
C11 C6 1.401(3) . ?
C13 C1 1.382(4) . ?
N14 C9AA 1.478(5) . ?
N14 C7AA 1.315(5) . ?
N14 C14 1.462(4) . ?
C15 C16 1.409(3) . ?
C15 C2 1.384(4) . ?
C15 C6 1.489(4) 1_655 ?
C16 C3AA 1.392(4) . ?
C2 C8AA 1.406(4) . ?
C3 C6 1.394(4) . ?
C4AA C8AA 1.498(4) . ?
C2AA C8AA 1.394(4) . ?
C2AA C3AA 1.378(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu1 86.50(5) . 3_665 ?
O1 Cu1 O2 89.11(9) . . ?
O1 Cu1 O4 89.60(9) . . ?
O1 Cu1 O8 99.69(8) . . ?
O1 Cu1 O9 168.77(8) . . ?
O2 Cu1 Cu1 87.61(5) . 3_665 ?
O2 Cu1 O8 99.19(8) . . ?
O4 Cu1 Cu1 81.48(6) . 3_665 ?
O4 Cu1 O2 169.08(7) . . ?
O4 Cu1 O8 91.72(8) . . ?
O8 Cu1 Cu1 170.81(6) . 3_665 ?
O9 Cu1 Cu1 82.51(6) . 3_665 ?
O9 Cu1 O2 88.14(9) . . ?
O9 Cu1 O4 91.04(9) . . ?
O9 Cu1 O8 91.49(8) . . ?
C12 O1 Cu1 120.67(17) . . ?
C4AA O2 Cu1 119.41(17) . . ?
C11 O3 C9 116.7(2) . . ?
C4AA O4 Cu1 126.98(18) 3_665 . ?
C16 O5 C4 117.5(2) . . ?
C2 O6 C7 115.7(2) . . ?
C3 O7 C8 117.0(2) . . ?
C7AA O8 Cu1 131.1(2) . . ?
C12 O9 Cu1 125.22(17) 3_665 . ?
C1 C10 C12 118.0(2) . . ?
C1 C10 C3 117.4(2) . . ?
C3 C10 C12 124.7(2) . . ?
O3 C11 C13 124.2(2) . . ?
O3 C11 C6 115.3(2) . . ?
C13 C11 C6 120.5(2) . . ?
O1 C12 C10 119.0(2) . . ?
O9 C12 O1 124.9(2) 3_665 . ?
O9 C12 C10 116.1(2) 3_665 . ?
C1 C13 C11 119.2(2) . . ?
C7AA N14 C9AA 121.6(3) . . ?
C7AA N14 C14 120.9(4) . . ?
C14 N14 C9AA 117.3(3) . . ?
C16 C15 C6 122.4(2) . 1_655 ?
C2 C15 C16 118.9(2) . . ?
C2 C15 C6 118.6(2) . 1_655 ?
O5 C16 C15 115.0(2) . . ?
O5 C16 C3AA 125.0(2) . . ?
C3AA C16 C15 120.0(2) . . ?
C13 C1 C10 122.5(2) . . ?
O6 C2 C15 116.7(2) . . ?
O6 C2 C8AA 121.1(2) . . ?
C15 C2 C8AA 121.9(2) . . ?
O7 C3 C10 122.9(2) . . ?
O7 C3 C6 115.8(2) . . ?
C6 C3 C10 121.3(2) . . ?
O2 C4AA C8AA 117.3(2) . . ?
O4 C4AA O2 124.1(3) 3_665 . ?
O4 C4AA C8AA 118.6(2) 3_665 . ?
C3AA C2AA C8AA 122.3(3) . . ?
C2 C8AA C4AA 122.8(2) . . ?
C2AA C8AA C2 117.3(2) . . ?
C2AA C8AA C4AA 119.8(2) . . ?
C2AA C3AA C16 119.5(2) . . ?
C11 C6 C15 121.5(2) . 1_455 ?
C3 C6 C11 119.0(2) . . ?
C3 C6 C15 119.1(2) . 1_455 ?
O8 C7AA N14 128.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.947 Why?  
RESPONSE: we attribute this value to 
the data collection geometry in /phi scan around one angle
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2270219'
loop_
_audit_author_name
_audit_author_address
'Inhar inhar imaz'
;Catalan institute of nanoscience and nantechnology
Spain
;
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.15(C152 H104 Cu8 O48)'
_chemical_formula_sum            'C23.38 H16 Cu1.23 O7.38'
_chemical_formula_weight         493.33
_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 0.0052 0.0023 '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 0.2556 1.6827 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0162 0.0086 '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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   32.415(3)
_cell_length_b                   23.5559(3)
_cell_length_c                   16.0326(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12241.8(13)
_cell_formula_units_Z            13
_cell_measurement_reflns_used    27665
_cell_measurement_theta_max      33.224501391
_cell_measurement_theta_min      1.47623544845
_cell_measurement_temperature    100
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1582
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            73235
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         33.808
_diffrn_reflns_theta_min         1.930
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Pilatus DECTRIS 6M'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6013
_reflns_number_total             7164
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         7164
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.1077
_refine_ls_restrained_S_all      1.064
_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)+(0.1125P)²+220.8404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2922
_refine_ls_wR_factor_ref         0.2957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C00A, O003, O002
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O004, C00K
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C00K \\sim O004: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C00A) = Uanis(O003) = Uanis(O002)
4.a Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00D), C00K(H00E,H00G)
4.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00F(H00F), C00H(H00H), C00M(H00M), C00N(H00N),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.27828(2) 0.40622(3) 0.69156(4) 0.0177(2) Uani 1 1 d . . . . .
O002 O 0.25640(10) 0.84781(15) 0.6401(2) 0.0193(5) Uani 1 1 d . U . . .
O003 O 0.30522(10) 0.84744(15) 0.7400(2) 0.0193(5) Uani 1 1 d . U . . .
O004 O 0.40980(11) 0.70353(17) 0.6345(2) 0.0247(8) Uani 1 1 d . U . . .
O005 O 0.25737(12) 0.46593(17) 0.8564(2) 0.0275(9) Uani 1 1 d . . . . .
O006 O 0.30599(11) 0.46529(16) 0.7570(3) 0.0273(9) Uani 1 1 d . . . . .
O007 O 0.40698(12) 0.6178(2) 0.8506(3) 0.0340(10) Uani 1 1 d . . . . .
C009 C 0.31359(15) 0.7867(2) 0.6195(3) 0.0188(10) Uani 1 1 d . . . . .
C00A C 0.29018(15) 0.8312(2) 0.6701(3) 0.0193(5) Uani 1 1 d . U . . .
C00B C 0.34997(15) 0.5511(2) 0.8369(4) 0.0234(11) Uani 1 1 d . . . . .
H00B H 0.362030 0.534704 0.788565 0.028 Uiso 1 1 calc R . . . .
C00C C 0.35082(14) 0.7662(2) 0.6570(3) 0.0188(10) Uani 1 1 d . . . . .
H00C H 0.360024 0.778035 0.710469 0.023 Uiso 1 1 calc R . . . .
C00D C 0.31262(17) 0.5302(2) 0.8658(3) 0.0245(11) Uani 1 1 d . . . . .
C00E C 0.29028(15) 0.4839(2) 0.8218(3) 0.0198(10) Uani 1 1 d . . . . .
C00F C 0.500000 0.7150(3) 0.7219(5) 0.0227(15) Uani 1 2 d S T P . .
H00F H 0.499999 0.753996 0.706765 0.027 Uiso 1 2 calc RS T P . .
C00G C 0.46283(14) 0.6883(2) 0.7323(3) 0.0185(10) Uani 1 1 d . . . . .
C00H C 0.500000 0.6056(3) 0.7756(5) 0.0198(14) Uani 1 2 d S T P . .
H00H H 0.500000 0.568501 0.798892 0.024 Uiso 1 2 calc RS T P . .
C00I C 0.42305(15) 0.5989(2) 0.7721(4) 0.0259(12) Uani 1 1 d . . . . .
H00A H 0.403271 0.606978 0.726552 0.031 Uiso 1 1 calc R . . . .
H00D H 0.428509 0.557516 0.773364 0.031 Uiso 1 1 calc R . . . .
C00J C 0.37245(14) 0.7271(2) 0.6079(3) 0.0176(10) Uani 1 1 d . . . . .
C00K C 0.42280(14) 0.7188(2) 0.7158(3) 0.0197(10) Uani 1 1 d . U . . .
H00E H 0.401773 0.707560 0.757413 0.024 Uiso 1 1 calc R . . . .
H00G H 0.426908 0.760413 0.719493 0.024 Uiso 1 1 calc R . . . .
C00L C 0.46255(14) 0.6314(2) 0.7593(3) 0.0197(10) Uani 1 1 d . . . . .
C00M C 0.29907(16) 0.7668(2) 0.5461(3) 0.0234(11) Uani 1 1 d . . . . .
H00M H 0.272891 0.779003 0.526410 0.028 Uiso 1 1 calc R . . . .
C00N C 0.35973(18) 0.7075(3) 0.5311(3) 0.0262(12) Uani 1 1 d . . . . .
H00N H 0.375479 0.680807 0.500182 0.031 Uiso 1 1 calc R . . . .
C00O C 0.32150(18) 0.7297(3) 0.5004(4) 0.0287(12) Uani 1 1 d . . . . .
H00O H 0.311725 0.718078 0.447176 0.034 Uiso 1 1 calc R . . . .
C00P C 0.36996(19) 0.5949(2) 0.8766(4) 0.0301(13) Uani 1 1 d . . . . .
C00Q C 0.2951(2) 0.5552(3) 0.9361(5) 0.053(2) Uani 1 1 d . . . . .
H00Q H 0.269358 0.541985 0.956850 0.063 Uiso 1 1 calc R . . . .
C00R C 0.3155(3) 0.5999(3) 0.9761(5) 0.054(2) Uani 1 1 d . . . . .
H00R H 0.303450 0.617409 1.023617 0.064 Uiso 1 1 calc R . . . .
C00S C 0.3524(2) 0.6182(3) 0.9472(4) 0.0361(15) Uani 1 1 d . . . . .
H00S H 0.366535 0.647591 0.976048 0.043 Uiso 1 1 calc R . . . .


_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 2.6214(12) 7_546 ?
Cu01 O002 1.959(3) 16_545 ?
Cu01 O003 1.971(3) 10_557 ?
Cu01 O005 1.976(4) 7_546 ?
Cu01 O006 1.961(4) . ?
O002 C00A 1.259(6) . ?
O003 C00A 1.280(6) . ?
O004 C00J 1.399(6) . ?
O004 C00K 1.417(6) . ?
O005 C00E 1.274(6) . ?
O006 C00E 1.237(6) . ?
O007 C00I 1.433(7) . ?
O007 C00P 1.380(7) . ?
C009 C00A 1.527(7) . ?
C009 C00C 1.432(6) . ?
C009 C00M 1.352(7) . ?
C00B H00B 0.9500 . ?
C00B C00D 1.386(7) . ?
C00B C00P 1.375(8) . ?
C00C H00C 0.9500 . ?
C00C C00J 1.399(7) . ?
C00D C00E 1.487(7) . ?
C00D C00Q 1.394(8) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.370(6) . ?
C00F C00G 1.370(6) 12_655 ?
C00G C00K 1.507(6) . ?
C00G C00L 1.407(8) . ?
C00H H00H 0.9500 . ?
C00H C00L 1.383(6) 12_655 ?
C00H C00L 1.383(6) . ?
C00I H00A 0.9900 . ?
C00I H00D 0.9900 . ?
C00I C00L 1.507(7) . ?
C00J C00N 1.378(7) . ?
C00K H00E 0.9900 . ?
C00K H00G 0.9900 . ?
C00M H00M 0.9500 . ?
C00M C00O 1.353(8) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.432(8) . ?
C00O H00O 0.9500 . ?
C00P C00S 1.380(8) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.399(9) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.354(9) . ?
C00S H00S 0.9500 . ?

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
O002 Cu01 Cu01 84.26(10) 16_545 7_546 ?
O002 Cu01 O003 89.75(15) 16_545 10_557 ?
O002 Cu01 O005 90.03(17) 16_545 7_546 ?
O002 Cu01 O006 170.68(15) 16_545 . ?
O003 Cu01 Cu01 84.94(10) 10_557 7_546 ?
O003 Cu01 O005 167.37(15) 10_557 7_546 ?
O005 Cu01 Cu01 82.47(11) 7_546 7_546 ?
O006 Cu01 Cu01 86.43(12) . 7_546 ?
O006 Cu01 O003 89.85(17) . 10_557 ?
O006 Cu01 O005 88.33(18) . 7_546 ?
C00A O002 Cu01 123.8(3) . 16 ?
C00A O003 Cu01 121.9(3) . 10_567 ?
C00J O004 C00K 115.9(4) . . ?
C00E O005 Cu01 123.8(4) . 7_546 ?
C00E O006 Cu01 120.8(3) . . ?
C00P O007 C00I 117.4(4) . . ?
C00C C009 C00A 115.3(4) . . ?
C00M C009 C00A 121.9(4) . . ?
C00M C009 C00C 122.8(5) . . ?
O002 C00A O003 125.0(5) . . ?
O002 C00A C009 116.3(4) . . ?
O003 C00A C009 118.7(4) . . ?
C00D C00B H00B 119.2 . . ?
C00P C00B H00B 119.2 . . ?
C00P C00B C00D 121.6(5) . . ?
C009 C00C H00C 122.9 . . ?
C00J C00C C009 114.1(5) . . ?
C00J C00C H00C 122.9 . . ?
C00B C00D C00E 121.8(5) . . ?
C00B C00D C00Q 118.4(5) . . ?
C00Q C00D C00E 119.7(5) . . ?
O005 C00E C00D 116.4(4) . . ?
O006 C00E O005 126.3(5) . . ?
O006 C00E C00D 117.2(4) . . ?
C00G C00F H00F 118.4 12_655 . ?
C00G C00F H00F 118.4 . . ?
C00G C00F C00G 123.2(7) 12_655 . ?
C00F C00G C00K 121.1(5) . . ?
C00F C00G C00L 118.7(5) . . ?
C00L C00G C00K 120.2(4) . . ?
C00L C00H H00H 118.6 12_655 . ?
C00L C00H H00H 118.6 . . ?
C00L C00H C00L 122.8(7) . 12_655 ?
O007 C00I H00A 110.6 . . ?
O007 C00I H00D 110.6 . . ?
O007 C00I C00L 105.7(4) . . ?
H00A C00I H00D 108.7 . . ?
C00L C00I H00A 110.6 . . ?
C00L C00I H00D 110.6 . . ?
C00C C00J O004 121.5(4) . . ?
C00N C00J O004 113.5(4) . . ?
C00N C00J C00C 125.0(5) . . ?
O004 C00K C00G 107.2(4) . . ?
O004 C00K H00E 110.3 . . ?
O004 C00K H00G 110.3 . . ?
C00G C00K H00E 110.3 . . ?
C00G C00K H00G 110.3 . . ?
H00E C00K H00G 108.5 . . ?
C00G C00L C00I 122.1(4) . . ?
C00H C00L C00G 118.1(5) . . ?
C00H C00L C00I 119.7(5) . . ?
C009 C00M H00M 119.7 . . ?
C009 C00M C00O 120.6(5) . . ?
C00O C00M H00M 119.7 . . ?
C00J C00N H00N 121.8 . . ?
C00J C00N C00O 116.4(5) . . ?
C00O C00N H00N 121.8 . . ?
C00M C00O C00N 120.9(5) . . ?
C00M C00O H00O 119.5 . . ?
C00N C00O H00O 119.5 . . ?
C00B C00P O007 124.3(5) . . ?
C00B C00P C00S 118.9(5) . . ?
C00S C00P O007 116.8(5) . . ?
C00D C00Q H00Q 120.1 . . ?
C00D C00Q C00R 119.7(6) . . ?
C00R C00Q H00Q 120.1 . . ?
C00Q C00R H00R 120.0 . . ?
C00S C00R C00Q 120.1(6) . . ?
C00S C00R H00R 120.0 . . ?
C00P C00S H00S 119.4 . . ?
C00R C00S C00P 121.2(5) . . ?
C00R C00S H00S 119.4 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.513 -0.561 -0.467 7283.1 1155.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
