# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2332899'
loop_
_audit_author_name
_audit_author_address
'Morgane POUPON'
;Institute of Physics of the Czech Academy of Sciences
Czech Republic
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'C6 H14 Cu1 N2 O8'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 H14 Cu1 N2 O8'
_chemical_formula_weight         305.7
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

# start Validation Reply Form
_vrf_PLAT934_I                   
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: Add or remove this two outliers do not change the structure and 
maybe due to some correction problem because of a too large crystal 
for the beam. 
;
# end Validation Reply Form

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   9.7209(4)
_cell_length_b                   6.6814(3)
_cell_length_c                   9.1607(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.905(4)
_cell_angle_gamma                90
_cell_volume                     562.89(4)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    4600
_cell_measurement_theta_min      3.72
_cell_measurement_theta_max      29.17
_cell_measurement_temperature    300.04(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.8038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             314

_exptl_absorpt_coefficient_mu    1.974
_exptl_crystal_description       block
_exptl_crystal_size_max          0.691
_exptl_crystal_size_mid          0.484
_exptl_crystal_size_min          0.45
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            blue
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  1
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      300.04
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            8666
_diffrn_reflns_theta_min         3.77
_diffrn_reflns_theta_max         29.44
_diffrn_reflns_theta_full        28.42
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_r_equivalents  0.0346
_diffrn_reflns_av_uneti/neti     0.0239
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1446
_reflns_number_gt                1221
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_gt          0.0615
_refine_ls_R_factor_all          0.0303
_refine_ls_wR_factor_ref         0.0639
_refine_ls_goodness_of_fit_ref   1.5792
_refine_ls_goodness_of_fit_gt    1.6643
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1446
_refine_ls_number_parameters     92
_refine_ls_number_restraints     0
_refine_ls_number_constraints    16
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.02P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0196
_refine_ls_shift/su_mean         0.0018
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       8000(300)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cu 0.3201 1.2651 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Cu1 Cu 0 0.5 0.5 Uani 0.01471(12) 2 1 d . . .
O1 O -0.10540(13) 0.35078(17) 0.61811(13) Uani 0.0210(4) 4 1 d . . .
O2 O 0.20924(14) 0.29091(18) 0.57865(15) Uani 0.0284(5) 4 1 d . . .
O3 O 0.10633(13) 0.66325(17) 0.68326(13) Uani 0.0215(4) 4 1 d . . .
O4 O 0.34945(16) 0.01999(18) 0.62240(19) Uani 0.0310(5) 4 1 d . . .
N1 N 0.40405(18) 0.6094(3) 0.62937(18) Uani 0.0234(6) 4 1 d . . .
C1 C 0.23065(19) 0.1085(3) 0.5758(2) Uani 0.0241(6) 4 1 d . . .
C2 C 0.4626(2) 0.5994(3) 0.4994(2) Uani 0.0263(7) 4 1 d . . .
C3 C 0.04285(18) 0.7523(3) 0.76281(19) Uani 0.0175(6) 4 1 d . . .
H1C2 H 0.531077 0.706071 0.508492 Uiso 0.0316 4 1 d . . .
H2C2 H 0.38456 0.614219 0.403768 Uiso 0.0316 4 1 d . . .
H1N1 H 0.471(2) 0.590(3) 0.718(2) Uiso 0.0281 4 1 d . . .
H2N1 H 0.361(2) 0.726(3) 0.631(2) Uiso 0.0281 4 1 d . . .
H3N1 H 0.348(3) 0.500(3) 0.628(3) Uiso 0.0281 4 1 d . . .
H1C1 H 0.146176 0.026216 0.532922 Uiso 0.0289 4 1 d . . .
H1C3 H -0.063(2) 0.744(3) 0.727(2) Uiso 0.021 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


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
Cu1 O1 . . 1.9831(13) ?
Cu1 O1 . 3_566 1.9831(13) ?
Cu1 O2 . . 2.3787(12) ?
Cu1 O2 . 3_566 2.3787(12) ?
Cu1 O3 . . 1.9880(11) ?
Cu1 O3 . 3_566 1.9880(11) ?
O1 C3 . 2_546 1.2500(19) ?
O2 C1 . . 1.238(2) ?
O3 C3 . . 1.248(2) ?
O4 C1 . . 1.243(2) ?
N1 C2 . . 1.479(3) ?
N1 H1N1 . . 0.868(19) ?
N1 H2N1 . . 0.89(2) ?
N1 H3N1 . . 0.91(2) ?
C1 H1C1 . . 0.96 ?
C2 C2 . 3_666 1.513(3) ?
C2 H1C2 . . 0.96 ?
C2 H2C2 . . 0.96 ?
C3 H1C3 . . 0.978(19) ?

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
O1 Cu1 O1 . . 3_566 180 ?
O1 Cu1 O2 . . . 94.69(5) ?
O1 Cu1 O2 . . 3_566 85.31(5) ?
O1 Cu1 O3 . . . 91.96(5) ?
O1 Cu1 O3 . . 3_566 88.04(5) ?
O1 Cu1 O2 3_566 . . 85.31(5) ?
O1 Cu1 O2 3_566 . 3_566 94.69(5) ?
O1 Cu1 O3 3_566 . . 88.04(5) ?
O1 Cu1 O3 3_566 . 3_566 91.96(5) ?
O2 Cu1 O2 . . 3_566 180 ?
O2 Cu1 O3 . . . 84.65(4) ?
O2 Cu1 O3 . . 3_566 95.35(4) ?
O2 Cu1 O3 3_566 . . 95.35(4) ?
O2 Cu1 O3 3_566 . 3_566 84.65(4) ?
O3 Cu1 O3 . . 3_566 180 ?
Cu1 O1 C3 . . 2_546 123.33(12) ?
Cu1 O2 C1 . . . 134.82(11) ?
Cu1 O3 C3 . . . 122.32(10) ?
C2 N1 H1N1 . . . 111.9(17) ?
C2 N1 H2N1 . . . 110.7(15) ?
C2 N1 H3N1 . . . 109.7(18) ?
H1N1 N1 H2N1 . . . 109.4(19) ?
H1N1 N1 H3N1 . . . 99(2) ?
H2N1 N1 H3N1 . . . 115(2) ?
O2 C1 O4 . . . 127.20(16) ?
O2 C1 H1C1 . . . 116.4 ?
O4 C1 H1C1 . . . 116.4 ?
N1 C2 C2 . . 3_666 110.04(16) ?
N1 C2 H1C2 . . . 109.47 ?
N1 C2 H2C2 . . . 109.47 ?
C2 C2 H1C2 3_666 . . 109.47 ?
C2 C2 H2C2 3_666 . . 109.47 ?
H1C2 C2 H2C2 . . . 108.9 ?
O1 C3 O3 2_556 . . 124.60(16) ?
O1 C3 H1C3 2_556 . . 119.0(12) ?
O3 C3 H1C3 . . . 116.4(12) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N1 O4 . . 2_656 0.868(19) 1.937(19) 2.782(2) 164(2) ?
N1 H2N1 O4 . . 1_565 0.89(2) 1.97(2) 2.791(2) 154(2) ?
N1 H3N1 O2 . . . 0.91(2) 1.89(2) 2.786(2) 167(2) ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
   16    0    0    1    0
 11.40513 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.795942 0.000000 0.000000 0.000000 0.000000 0.000000      100000
Cu1       3  2     0.500000 0.000000 0.500000 0.500000
 0.019400 0.014209 0.011997-0.002420 0.007136-0.000689      0000111111
O1        5  2     1.000000-0.105402 0.350780 0.618107
 0.020536 0.024248 0.018264-0.001493 0.006431 0.006825      0111111111
O2        5  2     1.000000 0.209237 0.290911 0.578654
 0.024962 0.018471 0.042334 0.001729 0.011836 0.000978      0111111111
O3        5  2     1.000000 0.106327 0.663251 0.683260
 0.022129 0.024060 0.020520-0.002072 0.010143-0.008320      0111111111
O4        5  2     1.000000 0.349446 0.019990 0.622396
 0.026232 0.023019 0.038482 0.005739 0.003248 0.000686      0111111111
N1        4  2     1.000000 0.404047 0.609390 0.629366
 0.020945 0.021250 0.028154 0.003620 0.008075-0.000758      0111111111
C1        1  2     1.000000 0.230655 0.108450 0.575825
 0.022158 0.021387 0.026533-0.003058 0.004769 0.000183      0111111111
C2        1  2     1.000000 0.462606 0.599429 0.499353
 0.028572 0.021691 0.033118 0.005162 0.016150 0.003464      0111111111
C3        1  2     1.000000 0.042851 0.752343 0.762812
 0.019025 0.016626 0.017532 0.000254 0.006734 0.001148      0111111111
H1C2      2  1     1.000000 0.531077 0.706071 0.508492
 0.031569 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2C2      2  1     1.000000 0.384560 0.614219 0.403768
 0.031569 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1N1      2  1     1.000000 0.471305 0.590340 0.717531
 0.028105 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
H2N1      2  1     1.000000 0.361271 0.726388 0.630527
 0.028105 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
H3N1      2  1     1.000000 0.348204 0.499998 0.628066
 0.028105 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
H1C1      2  1     1.000000 0.146176 0.026216 0.532922
 0.028934 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C3      2  1     1.000000-0.063366 0.744030 0.727028
 0.021038 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
--------------------------   s.u. block   --------------------------------------
 0.026982 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.034775 0.000000 0.000000 0.000000 0.000000 0.000000
Cu1                0.000000 0.000000 0.000000 0.000000
 0.000193 0.000182 0.000177 0.000103 0.000125 0.000100
O1                 0.000000 0.000126 0.000172 0.000129
 0.000608 0.000670 0.000603 0.000495 0.000506 0.000494
O2                 0.000000 0.000137 0.000181 0.000150
 0.000666 0.000656 0.000806 0.000533 0.000602 0.000586
O3                 0.000000 0.000128 0.000171 0.000129
 0.000626 0.000663 0.000634 0.000498 0.000520 0.000497
O4                 0.000000 0.000156 0.000176 0.000188
 0.000740 0.000744 0.000869 0.000527 0.000658 0.000549
N1                 0.000000 0.000181 0.000255 0.000184
 0.000812 0.000851 0.000871 0.000668 0.000692 0.000700
C1                 0.000000 0.000194 0.000270 0.000200
 0.000929 0.000960 0.000964 0.000744 0.000774 0.000775
C2                 0.000000 0.000201 0.000285 0.000200
 0.000989 0.001042 0.001099 0.000802 0.000867 0.000798
C3                 0.000000 0.000183 0.000253 0.000186
 0.000842 0.000847 0.000850 0.000646 0.000695 0.000676
H1C2               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2C2               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1N1               0.000000 0.002269 0.003329 0.002439
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2N1               0.000000 0.002218 0.003336 0.002289
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3N1               0.000000 0.002585 0.002832 0.002956
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C1               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C3               0.000000 0.002014 0.002912 0.002038
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    1
Max1      1  1     1.000000 0.120953 0.910390 0.207263      000  0  0  0
     0.27     0.15
Max2      1  1     1.000000 0.161084 0.808154 0.188213      000  0  0  0
     0.26     0.15
Max3      1  1     1.000000 0.070463 0.899674 0.131333      000  0  0  0
     0.24     0.14
Max4      1  1     1.000000 0.242033 0.118537 0.071760      000  0  0  0
     0.20     0.14
Max5      1  1     1.000000 0.137114 0.187412 0.060948      000  0  0  0
     0.24     0.14
Max6      1  1     1.000000 0.216799 0.192894 0.144737      000  0  0  0
     0.21     0.13
Max7      1  1     1.000000 0.071361 0.787821 0.188813      000  0  0  0
     0.22     0.12
Max8      1  1     1.000000 0.882974 0.087114 0.127670      000  0  0  0
     0.18     0.11
Max9      1  1     1.000000 0.393429 0.438089 0.122014      000  0  0  0
     0.16     0.11
Max10     1  1     1.000000 0.165124 0.149697 0.012504      000  0  0  0
     0.19     0.11
--------------------------   Fourier minima   ----------------------------------
    1    1    1
Min1      1  1     1.000000 0.972019 0.945702 0.009841      000  0  0  0
     0.29     0.17
Min2      1  1     1.000000 0.992350 0.064586 0.046491      000  0  0  0
     0.29     0.16
Min3      1  1     1.000000 0.057696 0.976443 0.055094      000  0  0  0
     0.29     0.15
Min4      1  1     1.000000 0.619724 0.444405 0.249343      000  0  0  0
     0.15     0.10
Min5      1  1     1.000000 0.892396 0.365272 0.175956      000  0  0  0
     0.20     0.09
Min6      1  1     1.000000 0.450566 0.045411 0.097625      000  0  0  0
     0.20     0.09
Min7      1  1     1.000000 0.343614 0.001407 0.163155      000  0  0  0
     0.18     0.09
Min8      1  1     1.000000 0.411672 0.862117 0.205802      000  0  0  0
     0.14     0.08
Min9      1  1     1.000000 0.394809 0.743072 0.179032      000  0  0  0
     0.17     0.08
Min10     1  1     1.000000 0.358026 0.043533 0.098968      000  0  0  0
     0.19     0.08
#--------------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2020
title
cell 9.7209 6.6814 9.1607 90 108.905 90
esdcell 0.0004 0.0003 0.0004 0 0.004 0
spgroup P21/c 14 22
lattice P
symmetry x y z
symmetry -x y+1/2 -z+1/2
symmetry -x -y -z
symmetry x -y+1/2 z+1/2
unitsnumb 2
atlist C6 H14 Cu N2 O8
formtab -62
atom C atradius 0.77 color 128073041
atom H atradius 0.46 color 255204204
atom Cu atradius 1.28 color 34071220
atom N atradius 0.74 color 176185230
atom O atradius 0.74 color 254003000
typdist Cu O 3 1
roundmethod 1
end
*******************************************************************************
refine
  refexcl 10
  iext 1 itypex 1 idistr 1 radius 0.01
  !keep hydro tetrahed N1 1 3 C2 0.87 H2N1 H3N1 H1N1
  keep ADP riding N1 1.2 H2N1 H3N1 H1N1
  keep hydro triang C1 2 1 O2 O4 0.96 H1C1
  keep ADP riding C1 1.2 H1C1
  keep hydro tetrahed C2 2 2 N1 C2#s3t1,1,1 0.96 H1C2 H2C2
  keep ADP riding C2 1.2 H1C2 H2C2
  !keep hydro triang C3 2 1 O3 O1#s2t0,0,1 0.96 H1C3
  keep ADP riding C3 1.2 H1C3
end refine
fourier
  maptype 6
end fourier
dist
  angles 1
end dist
contour
end contour
;




