# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_MACu2Br3
_database_code_depnum_ccdc_archive 'CCDC 2250184'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT00687E 2023
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br3 Cu2, C H6 N'
_chemical_formula_sum            'C H6 Br3 Cu2 N'
_chemical_formula_weight         398.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.4716(6)
_cell_length_b                   5.5703(3)
_cell_length_c                   8.4791(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.383(10)
_cell_angle_gamma                90
_cell_volume                     369.98(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2792
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      35.34

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.580
_exptl_crystal_F_000             364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    21.836
_shelx_estimated_absorpt_T_min   0.091
_shelx_estimated_absorpt_T_max   0.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_T_max  0.077
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3408
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.598
_diffrn_reflns_theta_max         29.986
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             1111
_reflns_number_gt                975
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       '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    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0898P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1111
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1590
_refine_ls_wR_factor_gt          0.1558
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.60000(11) 0.2500 0.71867(12) 0.0121(3) Uani 1 2 d S T P . .
Br2 Br 0.89030(12) 0.7500 0.58647(12) 0.0124(3) Uani 1 2 d S T P . .
Br3 Br 0.87269(11) 0.7500 1.06742(11) 0.0116(3) Uani 1 2 d S T P . .
Cu1 Cu 0.85451(11) 0.50278(14) 0.80862(12) 0.0167(3) Uani 1 1 d . . . . .
N1 N 0.6817(11) 0.2500 0.3551(11) 0.0182(16) Uani 1 2 d S T P . .
H1A H 0.6337 0.1207 0.3824 0.027 Uiso 1 1 d R U . . .
H1B H 0.7963 0.2500 0.4069 0.027 Uiso 1 2 d R U P . .
C1 C 0.6248(12) 0.2500 0.1685(12) 0.018(2) Uani 1 2 d S T P . .
H1C H 0.6734 0.1115 0.1366 0.027 Uiso 1 1 d R U . . .
H1D H 0.5009 0.2500 0.0981 0.027 Uiso 1 2 d R U P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0085(5) 0.0123(4) 0.0156(5) 0.000 0.0046(4) 0.000
Br2 0.0124(5) 0.0121(4) 0.0135(5) 0.000 0.0060(4) 0.000
Br3 0.0089(4) 0.0127(5) 0.0126(6) 0.000 0.0035(4) 0.000
Cu1 0.0147(5) 0.0155(5) 0.0200(6) 0.0003(3) 0.0067(4) -0.0027(3)
N1 0.016(4) 0.027(4) 0.011(4) 0.000 0.004(3) 0.000
C1 0.018(5) 0.019(5) 0.015(5) 0.000 0.003(4) 0.000

_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
Br1 Cu1 2.4415(11) . ?
Br1 Cu1 2.4415(11) 4_565 ?
Br2 Cu1 2.4436(10) . ?
Br2 Cu1 2.4436(10) 4_575 ?
Br3 Cu1 2.5452(12) 4_575 ?
Br3 Cu1 2.5452(12) . ?
Br3 Cu1 2.5648(11) 2_757 ?
Br3 Cu1 2.5648(11) 3_767 ?
Cu1 Br3 2.5648(11) 3_767 ?
Cu1 Cu1 2.7542(16) 4_575 ?
Cu1 Cu1 2.8161(16) 4_565 ?
N1 C1 1.468(12) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9906 . ?

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
Cu1 Br1 Cu1 70.44(4) . 4_565 ?
Cu1 Br2 Cu1 68.60(4) . 4_575 ?
Cu1 Br3 Cu1 65.51(4) 4_575 . ?
Cu1 Br3 Cu1 78.79(4) 4_575 2_757 ?
Cu1 Br3 Cu1 113.55(4) . 2_757 ?
Cu1 Br3 Cu1 113.55(4) 4_575 3_767 ?
Cu1 Br3 Cu1 78.79(4) . 3_767 ?
Cu1 Br3 Cu1 66.60(4) 2_757 3_767 ?
Br1 Cu1 Br2 115.99(5) . . ?
Br1 Cu1 Br3 109.74(4) . . ?
Br2 Cu1 Br3 112.03(3) . . ?
Br1 Cu1 Br3 111.23(3) . 3_767 ?
Br2 Cu1 Br3 105.57(4) . 3_767 ?
Br3 Cu1 Br3 101.21(4) . 3_767 ?
Br1 Cu1 Cu1 125.22(2) . 4_575 ?
Br2 Cu1 Cu1 55.70(2) . 4_575 ?
Br3 Cu1 Cu1 57.24(2) . 4_575 ?
Br3 Cu1 Cu1 123.30(2) 3_767 4_575 ?
Br1 Cu1 Cu1 54.78(2) . 4_565 ?
Br2 Cu1 Cu1 124.30(2) . 4_565 ?
Br3 Cu1 Cu1 122.76(2) . 4_565 ?
Br3 Cu1 Cu1 56.70(2) 3_767 4_565 ?
Cu1 Cu1 Cu1 180.00(7) 4_575 4_565 ?
C1 N1 H1A 106.4 . . ?
C1 N1 H1B 112.1 . . ?
H1A N1 H1B 112.5 . . ?
N1 C1 H1C 107.7 . . ?
N1 C1 H1D 119.1 . . ?
H1C C1 H1D 107.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Br1 0.90 2.76 3.565(5) 149.3 3_656
N1 H1B Br2 0.90 2.63 3.468(9) 154.3 3_766

_refine_diff_density_max         2.248
_refine_diff_density_min         -2.932
_refine_diff_density_rms         0.550

_shelxl_version_number           2013-4

_shelx_res_file                  
;
TITL MACu2Br3 in P2(1)/m
CELL 0.71073   8.4716   5.5703   8.4791  90.000 112.383  90.000
ZERR    2.00   0.0006   0.0003   0.0009   0.000   0.010   0.000
LATT 1
SYMM -X, 0.5+Y, -Z
SFAC C H N Cu Br
UNIT 2 12 2 4 6
TEMP -173.0
SIZE 0.11 0.12 0.21

OMIT -2 60
OMIT    -4   0   2
L.S. 12
BOND $H
ACTA
CONF
EQIV $1 -x+1, -y, -z+1
HTAB N1 Br1_$1
EQIV $2 x, y-1, z
HTAB N1 Br2_$2
EQIV $3 -x+2, -y+1, -z+1
HTAB N1 Br2_$3

WGHT    0.089800
EXTI    0.018670
FVAR       0.42974
BR1   5    0.599998    0.250000    0.718671    10.50000    0.00848    0.01234 =
         0.01561    0.00000    0.00457    0.00000
BR2   5    0.890301    0.750000    0.586473    10.50000    0.01241    0.01212 =
         0.01352    0.00000    0.00599    0.00000
BR3   5    0.872695    0.750000    1.067421    10.50000    0.00894    0.01272 =
         0.01256    0.00000    0.00346    0.00000
CU1   4    0.854512    0.502781    0.808621    11.00000    0.01471    0.01545 =
         0.01996    0.00026    0.00675   -0.00267
N1    3    0.681707    0.250000    0.355111    10.50000    0.01606    0.02688 =
         0.01054    0.00000    0.00392    0.00000
AFIX   3
H1A   2    0.633677    0.120660    0.382411    11.00000   -1.50000
H1B   2    0.796257    0.250000    0.406941    10.50000   -1.50000
AFIX   0
C1    1    0.624840    0.250000    0.168456    10.50000    0.01776    0.01911 =
         0.01496    0.00000    0.00302    0.00000
AFIX   3
H1C   2    0.673350    0.111490    0.136596    11.00000   -1.50000
H1D   2    0.500890    0.250000    0.098136    10.50000   -1.50000

AFIX   0
HKLF 4

REM  MACu2Br3 in P2(1)/m
REM R1 =  0.0690 for     975 Fo > 4sig(Fo)  and  0.0731 for all    1111 data
REM     41 parameters refined using      0 restraints

END

WGHT      0.0898      0.0000

REM Highest difference peak  2.248,  deepest hole -2.932,  1-sigma level  0.550
Q1    1   0.8274  0.6031  0.8174  11.00000  0.05    2.25
Q2    1   0.8729  0.9420  1.0781  11.00000  0.05    1.97
Q3    1   1.0219  0.7500  0.7605  10.50000  0.05    1.90
Q4    1   0.9007  0.9226  0.6021  11.00000  0.05    1.86
Q5    1   0.9082  0.3998  0.7157  11.00000  0.05    1.84
Q6    1   0.5925  0.0638  0.7171  11.00000  0.05    1.83
Q7    1   0.6348  0.1654  0.7072  11.00000  0.05    1.82
Q8    1   0.8176  0.6497  0.9044  11.00000  0.05    1.75
Q9    1   0.5148  0.2500  0.5007  10.50000  0.05    1.68
Q10   1   0.9087  0.9607  0.9893  11.00000  0.05    1.57
Q11   1   0.8872  0.8447  0.7131  11.00000  0.05    1.57
Q12   1   0.8258  0.8404  1.0736  11.00000  0.05    1.52
Q13   1   0.7477  0.8368  0.5137  11.00000  0.05    1.47
Q14   1   0.7675  0.2500  0.9068  10.50000  0.05    1.46
Q15   1   0.6942  0.7500  0.6370  10.50000  0.05    1.45
Q16   1   0.9594  0.7500  1.2691  10.50000  0.05    1.45
Q17   1   0.9140  0.9595  0.4986  11.00000  0.05    1.42
Q18   1   0.8765  0.3661  0.8180  11.00000  0.05    1.41
Q19   1   0.7158  0.7500  0.8771  10.50000  0.05    1.35
Q20   1   0.7426  0.4660  0.6553  11.00000  0.05    1.35
;
_shelx_res_checksum              34674

# start Validation Reply Form
_vrf_PLAT972_MACu2Br3            
;
PROBLEM: Check Calcd Resid. Dens.  0.67Ang From Br3            -3.10 eA-3  
RESPONSE: There are the relatively high negative electron density residues
near the Br atoms due to the significant absorption effects, which can not
be corrected completely.

;
# 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_FACuBr2
_database_code_depnum_ccdc_archive 'CCDC 2250187'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT00687E 2023
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br2 Cu, C H5 N2'
_chemical_formula_sum            'C H5 Br2 Cu N2'
_chemical_formula_weight         268.42

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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.0193(3)
_cell_length_b                   9.1772(3)
_cell_length_c                   5.8643(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.1620(10)
_cell_angle_gamma                90
_cell_volume                     590.18(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5404
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      32.70

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.021
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    17.102
_shelx_estimated_absorpt_T_min   0.079
_shelx_estimated_absorpt_T_max   0.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.006
_exptl_absorpt_correction_T_max  0.018
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7299
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.894
_diffrn_reflns_theta_max         32.701
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1146
_reflns_number_gt                1106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+2.92P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0143(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1146
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.67870(2) 0.5000 0.64789(5) 0.00816(9) Uani 1 2 d S T P . .
Br2 Br 0.5000 0.27619(3) 0.0000 0.01010(9) Uani 1 2 d S T P . .
Cu1 Cu 0.50114(3) 0.5000 0.23610(7) 0.01196(11) Uani 1 2 d S T P . .
N1 N 0.8355(2) 0.6254(2) 0.3057(4) 0.0166(4) Uani 1 1 d . . . . .
H1A H 0.788(4) 0.631(4) 0.386(7) 0.025 Uiso 1 1 d . U . . .
H1B H 0.865(4) 0.702(5) 0.259(7) 0.025 Uiso 1 1 d . U . . .
C1 C 0.8668(3) 0.5000 0.2467(5) 0.0106(5) Uani 1 2 d S T P . .
H1 H 0.9159 0.5000 0.1544 0.013 Uiso 1 2 calc R U P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.00757(13) 0.00650(14) 0.01096(14) 0.000 0.00434(9) 0.000
Br2 0.01408(15) 0.00377(13) 0.01618(15) 0.000 0.00998(10) 0.000
Cu1 0.01170(18) 0.00865(17) 0.01543(18) 0.000 0.00544(13) 0.000
N1 0.0230(10) 0.0056(7) 0.0278(10) -0.0007(7) 0.0170(8) -0.0014(7)
C1 0.0095(11) 0.0090(12) 0.0123(11) 0.000 0.0036(9) 0.000

_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
Br1 Cu1 2.4834(5) . ?
Br1 Cu1 2.5177(5) 5_666 ?
Br2 Cu1 2.4740(3) . ?
Br2 Cu1 2.4740(3) 5_665 ?
Cu1 Br2 2.4740(3) 5_665 ?
Cu1 Br1 2.5178(5) 5_666 ?
Cu1 Cu1 2.7580(8) 5_665 ?
N1 C1 1.301(2) . ?
N1 H1A 0.87(4) . ?
N1 H1B 0.88(4) . ?
C1 N1 1.301(2) 6_565 ?
C1 H1 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
Cu1 Br1 Cu1 76.797(16) . 5_666 ?
Cu1 Br2 Cu1 67.754(17) . 5_665 ?
Br2 Cu1 Br2 112.246(17) 5_665 . ?
Br2 Cu1 Br1 110.480(11) 5_665 . ?
Br2 Cu1 Br1 110.480(11) . . ?
Br2 Cu1 Br1 110.032(11) 5_665 5_666 ?
Br2 Cu1 Br1 110.032(11) . 5_666 ?
Br1 Cu1 Br1 103.203(16) . 5_666 ?
Br2 Cu1 Cu1 56.123(8) 5_665 5_665 ?
Br2 Cu1 Cu1 56.123(8) . 5_665 ?
Br1 Cu1 Cu1 128.88(2) . 5_665 ?
Br1 Cu1 Cu1 127.92(2) 5_666 5_665 ?
C1 N1 H1A 121(3) . . ?
C1 N1 H1B 115(3) . . ?
H1A N1 H1B 123(4) . . ?
N1 C1 N1 124.4(3) . 6_565 ?
N1 C1 H1 117.8 . . ?
N1 C1 H1 117.8 6_565 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Br1 0.87(4) 2.68(4) 3.464(2) 149(3) .
N1 H1B Br1 0.88(4) 2.87(4) 3.458(2) 125(3) 7_666
N1 H1B Br2 0.88(4) 2.72(4) 3.455(2) 141(3) 3

_refine_diff_density_max         1.115
_refine_diff_density_min         -1.770
_refine_diff_density_rms         0.194

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL FA112 in C2/m 
CELL  0.71073  12.0193   9.1772   5.8643   90.000  114.162   90.000 
ZERR    4.000   0.0003   0.0003   0.0002    0.000    0.001    0.000 
LATT  7 
SYMM -X, Y, -Z 
SFAC C H BR CU N 
UNIT 4 20 8 4 8 
TEMP -173.0 
SIZE 0.21 0.24 0.30 
  
L.S. 12 
BOND $H 
ACTA 
HTAB N1 Br1 
EQIV $1 -x+3/2, -y+3/2, -z+1 
HTAB N1 Br1_$1 
EQIV $2 x+1/2, y+1/2, z 
HTAB N1 Br2_$2 
  
WGHT    0.020200    2.920000 
EXTI    0.014298 
FVAR       0.38319 
BR1   3    0.678704    0.500000    0.647892    10.50000    0.00757    0.00650 = 
         0.01096    0.00000    0.00434    0.00000 
BR2   3    0.500000    0.276186    0.000000    10.50000    0.01408    0.00377 = 
         0.01618    0.00000    0.00998    0.00000 
CU1   4    0.501136    0.500000    0.236098    10.50000    0.01170    0.00865 = 
         0.01543    0.00000    0.00544    0.00000 
N1    5    0.835458    0.625444    0.305675    11.00000    0.02301    0.00558 = 
         0.02779   -0.00073    0.01699   -0.00144 
H1A   2    0.788429    0.630968    0.385657    11.00000   -1.50000 
H1B   2    0.865041    0.702462    0.259264    11.00000   -1.50000 
C1    1    0.866819    0.500000    0.246688    10.50000    0.00951    0.00896 = 
         0.01234    0.00000    0.00362    0.00000 
AFIX  43 
H1    2    0.915900    0.499999    0.154375    10.50000   -1.20000 
  
AFIX   0 
HKLF 4 
  
REM  FA112 in C2/m 
REM R1 =  0.0222 for    1106 Fo > 4sig(Fo)  and  0.0233 for all    1146 data 
REM     40 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0202      1.3836 
  
REM Highest difference peak  1.115,  deepest hole -1.770,  1-sigma level  0.194 
Q1    1   0.5000  0.5000  0.5000  10.25000  0.05    1.12 
Q2    1   0.6888  0.5000  0.7756  10.50000  0.05    1.07 
Q3    1   0.5064  0.5000  0.3655  10.50000  0.05    1.03 
Q4    1   0.4922  0.2818 -0.1262  11.00000  0.05    0.98 
Q5    1   0.6723  0.5000  0.8745  10.50000  0.05    0.72 
Q6    1   0.6725  0.5000  0.5116  10.50000  0.05    0.67 
Q7    1   0.5000  0.3581  0.0000  10.50000  0.05    0.66 
Q8    1   0.5000  0.5000  0.0000  10.25000  0.05    0.58 
Q9    1   0.6224  0.5755  0.6792  11.00000  0.05    0.56 
Q10   1   0.4275  0.1964  0.0031  11.00000  0.05    0.54 
Q11   1   0.4995  0.2751  0.2612  11.00000  0.05    0.53 
Q12   1   0.7017  0.5000  0.0568  10.50000  0.05    0.49 
Q13   1   0.4483  0.3506  0.0463  11.00000  0.05    0.49 
Q14   1   0.8095  0.7938  0.1571  11.00000  0.05    0.49 
Q15   1   0.8373  0.6158  0.4188  11.00000  0.05    0.46 
Q16   1   0.6913  0.5000  0.2619  10.50000  0.05    0.45 
Q17   1   0.7036  0.7022  0.3443  11.00000  0.05    0.44 
Q18   1   0.8583  0.5603  0.2953  11.00000  0.05    0.43 
Q19   1   0.4903  0.5000  0.1002  10.50000  0.05    0.42 
Q20   1   0.6677  0.6607  0.5484  11.00000  0.05    0.42 
;
_shelx_res_checksum              94141
####################################################################### 
# 
# 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_MACuBr2
_database_code_depnum_ccdc_archive 'CCDC 2250186'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT00687E 2023
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br2 Cu, C H6 N'
_chemical_formula_sum            'C H6 Br2 Cu N'
_chemical_formula_weight         255.42

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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.6073(8)
_cell_length_b                   5.4260(3)
_cell_length_c                   8.3933(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.5389(15)
_cell_angle_gamma                90
_cell_volume                     563.73(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7352
_cell_measurement_theta_min      4.10
_cell_measurement_theta_max      32.60

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.010
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    17.891
_shelx_estimated_absorpt_T_min   0.099
_shelx_estimated_absorpt_T_max   0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_T_max  0.216
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9622
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_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_theta_min         4.101
_diffrn_reflns_theta_max         32.596
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             1110
_reflns_number_gt                1078
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+1.3P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0090(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1110
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0413
_refine_ls_wR_factor_gt          0.0409
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.52031(2) 0.0000 0.26390(3) 0.01594(7) Uani 1 2 d S T P . .
Br2 Br 0.66498(2) 0.5000 0.64680(3) 0.01450(7) Uani 1 2 d S T P . .
Cu1 Cu 0.5000 0.24316(5) 0.5000 0.01674(8) Uani 1 2 d S T P . .
N1 N 0.67621(18) 0.5000 0.2582(3) 0.0196(4) Uani 1 2 d S T P . .
H1D H 0.7357 0.5910 0.3228 0.029 Uiso 0.5 1 calc R U P A -1
H1E H 0.6846 0.3440 0.3016 0.029 Uiso 0.5 1 calc R U P A -1
H1F H 0.6168 0.5697 0.2636 0.029 Uiso 0.5 1 calc R U P A -1
C1 C 0.6623(3) 0.492(6) 0.0729(4) 0.0227(12) Uani 0.5 1 d . . P B -1
H1A H 0.6041 0.6052 0.0026 0.034 Uiso 0.5 1 calc R U P B -1
H1B H 0.6437 0.3245 0.0274 0.034 Uiso 0.5 1 calc R U P B -1
H1C H 0.7297 0.5428 0.0666 0.034 Uiso 0.5 1 calc R U P B -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.02128(11) 0.01354(11) 0.01810(11) 0.000 0.01325(8) 0.000
Br2 0.01105(10) 0.01667(11) 0.01548(10) 0.000 0.00520(7) 0.000
Cu1 0.01739(13) 0.01530(13) 0.01971(13) 0.000 0.00988(10) 0.000
N1 0.0277(9) 0.0166(8) 0.0195(8) 0.000 0.0149(7) 0.000
C1 0.0295(12) 0.024(3) 0.0163(10) 0.006(5) 0.0111(9) 0.003(5)

_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
Br1 Cu1 2.4898(2) . ?
Br1 Cu1 2.4898(2) 5_656 ?
Br2 Cu1 2.4905(2) 5_666 ?
Br2 Cu1 2.4905(2) . ?
Cu1 Br1 2.4898(2) 5_656 ?
Cu1 Br2 2.4906(2) 5_666 ?
Cu1 Cu1 2.6388(6) 5_656 ?
Cu1 Cu1 2.7872(6) 5_666 ?
N1 C1 1.487(4) . ?
N1 H1D 0.9100 . ?
N1 H1E 0.9100 . ?
N1 H1F 0.9100 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
Cu1 Br1 Cu1 64.001(13) . 5_656 ?
Cu1 Br2 Cu1 68.051(13) 5_666 . ?
Br1 Cu1 Br1 116.000(13) 5_656 . ?
Br1 Cu1 Br2 106.140(7) 5_656 . ?
Br1 Cu1 Br2 108.365(7) . . ?
Br1 Cu1 Br2 108.364(7) 5_656 5_666 ?
Br1 Cu1 Br2 106.141(7) . 5_666 ?
Br2 Cu1 Br2 111.949(13) . 5_666 ?
Br1 Cu1 Cu1 58.000(6) 5_656 5_656 ?
Br1 Cu1 Cu1 58.000(6) . 5_656 ?
Br2 Cu1 Cu1 124.026(6) . 5_656 ?
Br2 Cu1 Cu1 124.025(6) 5_666 5_656 ?
Br1 Cu1 Cu1 122.000(6) 5_656 5_666 ?
Br1 Cu1 Cu1 122.000(6) . 5_666 ?
Br2 Cu1 Cu1 55.974(6) . 5_666 ?
Br2 Cu1 Cu1 55.975(6) 5_666 5_666 ?
Cu1 Cu1 Cu1 180.0 5_656 5_666 ?
C1 N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C1 N1 H1F 109.5 . . ?
H1D N1 H1F 109.5 . . ?
H1E N1 H1F 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1D Br2 0.91 2.56 3.3518(13) 146.4 7_666
N1 H1E Br1 0.91 2.83 3.4565(13) 127.4 .
N1 H1E Br2 0.91 2.67 3.3518(13) 132.5 7_656
N1 H1F Br1 0.91 2.68 3.4565(13) 143.9 1_565

_refine_diff_density_max         0.625
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.121

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL MA112 in C2/m 
CELL  0.71073  13.6073   5.4260   8.3933   90.0000  114.5389  90.0000 
ZERR    4.000   0.0008   0.0003   0.0005    0.0000    0.0015   0.0000 
LATT  7 
SYMM -X, Y, -Z 
SFAC C H BR CU N 
UNIT 4 24 8 4 4 
TEMP -173.0 
SIZE 0.06 0.09 0.24 
  
L.S. 24 
BOND $H 
ACTA 
EQIV $3 -x+3/2, -y+3/2, -z+1 
HTAB N1 Br2_$3 
HTAB N1 Br1 
EQIV $4 -x+3/2, -y+1/2, -z+1 
HTAB N1 Br2_$4 
EQIV $5 x, y+1, z 
HTAB N1 Br1_$5 
  
WGHT    0.016500    1.300000 
EXTI    0.009043 
FVAR       0.51096 
BR1   3    0.520312    0.000000    0.263904    10.50000    0.02128    0.01354 = 
         0.01810    0.00000    0.01325    0.00000 
BR2   3    0.664985    0.500000    0.646802    10.50000    0.01105    0.01667 = 
         0.01548    0.00000    0.00520    0.00000 
CU1   4    0.500000    0.243159    0.500000    10.50000    0.01739    0.01530 = 
         0.01971    0.00000    0.00988    0.00000 
N1    5    0.676211    0.500000    0.258206    10.50000    0.02768    0.01661 = 
         0.01948    0.00000    0.01489    0.00000 
AFIX 137 
PART  -1 
H1D   2    0.735690    0.590975    0.322778    10.50000   -1.50000 
H1E   2    0.684633    0.343950    0.301607    10.50000   -1.50000 
H1F   2    0.616842    0.569667    0.263624    10.50000   -1.50000 
AFIX   0 
C1    1    0.662266    0.492493    0.072883    10.50000    0.02951    0.02395 = 
         0.01634    0.00587    0.01115    0.00332 
AFIX 137 
H1A   2    0.604148    0.605249    0.002560    10.50000   -1.50000 
H1B   2    0.643731    0.324489    0.027394    10.50000   -1.50000 
H1C   2    0.729732    0.542796    0.066581    10.50000   -1.50000 
PART   0 
  
AFIX   0 
HKLF 4 
  
REM  MA112 in C2/m 
REM R1 =  0.0169 for    1078 Fo > 4sig(Fo)  and  0.0177 for all    1110 data 
REM     36 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0165      0.7184 
  
REM Highest difference peak  0.625,  deepest hole -0.706,  1-sigma level  0.121 
Q1    1   0.6646  0.6352  0.6423  11.00000  0.05    0.62 
Q2    1   0.5201 -0.1374  0.2620  11.00000  0.05    0.60 
Q3    1   0.6889  0.5000  0.7444  10.50000  0.05    0.54 
Q4    1   0.5467  0.0000  0.3523  10.50000  0.05    0.48 
Q5    1   0.4756  0.2790  0.4021  11.00000  0.05    0.44 
Q6    1   0.6471  0.5000  0.4424  10.50000  0.05    0.43 
Q7    1   0.4990  0.0000  0.1591  10.50000  0.05    0.42 
Q8    1   0.6665  0.5000  0.1585  10.50000  0.05    0.38 
Q9    1   0.4444  0.0000  0.3564  10.50000  0.05    0.36 
Q10   1   0.7495  0.5000  0.5394  10.50000  0.05    0.36 
Q11   1   0.5000  0.3890  0.5000  10.50000  0.05    0.34 
Q12   1   0.5958  0.6326  0.4035  11.00000  0.05    0.33 
Q13   1   0.4364  0.3451  0.3037  11.00000  0.05    0.31 
Q14   1   0.4292  0.2436  0.6021  11.00000  0.05    0.31 
Q15   1   0.6433  0.5000  0.5417  10.50000  0.05    0.30 
Q16   1   0.5000  0.0966  0.5000  10.50000  0.05    0.27 
Q17   1   0.6909  0.2445  0.4207  11.00000  0.05    0.27 
Q18   1   0.7104  0.7210  0.7594  11.00000  0.05    0.27 
Q19   1   0.4108  0.0979  0.4149  11.00000  0.05    0.27 
Q20   1   0.6468  0.2301 -0.1152  11.00000  0.05    0.27 
;
_shelx_res_checksum              89143
####################################################################### 
# 
# 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_HDMF2Cu3Br4
_database_code_depnum_ccdc_archive 'CCDC 2250447'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT00687E 2023
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br4 Cu3, C6 H15 N2 O2'
_chemical_formula_sum            'C6 H15 Br4 Cu3 N2 O2'
_chemical_formula_weight         657.45

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'
Br Br -0.2901 2.4595 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   15.7900(9)
_cell_length_b                   15.8919(8)
_cell_length_c                   6.2660(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1572.35(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3996
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      31.70

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.777
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    14.176
_shelx_estimated_absorpt_T_min   0.139
_shelx_estimated_absorpt_T_max   0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.177
_exptl_absorpt_correction_T_max  0.435
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29951
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.563
_diffrn_reflns_theta_max         32.586
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2860
_reflns_number_gt                1705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+2.46P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00039(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2860
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.33274(2) 0.15872(2) 0.35836(6) 0.01411(8) Uani 1 1 d . . . . .
Br2 Br 0.50318(2) 0.33790(2) 0.35487(6) 0.01781(9) Uani 1 1 d . . . . .
Cu1 Cu 0.2500 0.2500 0.10834(11) 0.02159(15) Uani 1 2 d S T P . .
Cu2 Cu 0.43024(3) 0.24783(3) 0.10973(9) 0.02604(13) Uani 1 1 d . . . . .
O1 O 0.73031(18) 0.32351(17) 0.5916(4) 0.0216(6) Uani 1 1 d . . . . .
H1O H 0.7500 0.2500 0.610(10) 0.032 Uiso 1 2 d S U P . .
N1 N 0.6411(2) 0.4230(2) 0.7146(5) 0.0166(7) Uani 1 1 d . . . . .
C1 C 0.6687(3) 0.3456(2) 0.7101(6) 0.0160(7) Uani 1 1 d . . . . .
H1 H 0.6420 0.3046 0.7977 0.019 Uiso 1 1 calc R U . . .
C2 C 0.6761(3) 0.4875(3) 0.5730(8) 0.0283(10) Uani 1 1 d . . . . .
H2A H 0.6712 0.5428 0.6412 0.042 Uiso 1 1 calc R U . . .
H2B H 0.6447 0.4877 0.4381 0.042 Uiso 1 1 calc R U . . .
H2C H 0.7359 0.4752 0.5448 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5683(3) 0.4457(2) 0.8461(6) 0.0205(8) Uani 1 1 d . . . . .
H3A H 0.5834 0.4931 0.9387 0.031 Uiso 1 1 calc R U . . .
H3B H 0.5518 0.3975 0.9340 0.031 Uiso 1 1 calc R U . . .
H3C H 0.5209 0.4619 0.7538 0.031 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.01488(16) 0.01283(14) 0.01463(15) 0.00005(15) -0.00016(17) -0.00048(15)
Br2 0.02012(19) 0.01829(17) 0.01501(16) 0.00034(18) -0.00133(17) -0.00384(16)
Cu1 0.0234(4) 0.0221(3) 0.0193(3) 0.000 0.000 0.0008(3)
Cu2 0.0246(3) 0.0264(3) 0.0272(3) -0.0099(2) 0.0002(2) -0.0021(2)
O1 0.0196(15) 0.0223(14) 0.0228(15) 0.0014(12) 0.0044(11) 0.0070(11)
N1 0.0176(16) 0.0165(15) 0.0157(15) 0.0030(13) 0.0008(12) -0.0018(13)
C1 0.0168(17) 0.0188(16) 0.0125(15) 0.0026(14) -0.0030(14) -0.0008(17)
C2 0.023(2) 0.022(2) 0.040(2) 0.0096(19) 0.0101(19) 0.0009(18)
C3 0.0211(19) 0.0215(18) 0.0190(18) -0.0003(17) 0.0055(17) 0.0027(15)

_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
Br1 Cu1 2.5031(6) . ?
Br1 Cu2 2.6082(7) . ?
Br1 Cu2 2.6563(7) 7_566 ?
Br2 Cu2 2.3948(6) . ?
Cu1 Cu2 2.8461(6) . ?
O1 C1 1.274(5) . ?
O1 H1O 1.214(6) . ?
N1 C1 1.305(5) . ?
N1 C3 1.459(5) . ?
N1 C2 1.464(5) . ?
C1 H1 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
Cu1 Br1 Cu1 77.488(11) 7_566 . ?
Cu1 Br1 Cu2 111.542(19) 7_566 . ?
Cu1 Br1 Cu2 67.638(16) . . ?
Cu1 Br1 Cu2 66.885(16) 7_566 7_566 ?
Cu1 Br1 Cu2 110.463(18) . 7_566 ?
Cu2 Br1 Cu2 73.055(14) . 7_566 ?
Cu2 Br2 Cu2 81.737(16) 7_566 . ?
Br1 Cu1 Br1 102.52(3) 8_655 7_565 ?
Br1 Cu1 Br1 117.073(16) 8_655 2 ?
Br1 Cu1 Br1 109.163(14) 7_565 2 ?
Br1 Cu1 Br1 109.162(14) 8_655 . ?
Br1 Cu1 Br1 117.073(16) 7_565 . ?
Br1 Cu1 Br1 102.51(3) 2 . ?
Br2 Cu2 Br2 122.45(3) 7_565 . ?
Br2 Cu2 Br1 111.92(2) 7_565 . ?
Br2 Cu2 Br1 103.02(2) . . ?
Br2 Cu2 Br1 101.62(2) 7_565 7_565 ?
Br2 Cu2 Br1 108.96(2) . 7_565 ?
Br1 Cu2 Br1 108.40(2) . 7_565 ?
C1 O1 H1O 114(2) . . ?
C1 N1 C3 120.6(3) . . ?
C1 N1 C2 121.4(3) . . ?
C3 N1 C2 117.8(3) . . ?
O1 C1 N1 121.8(4) . . ?
O1 C1 H1 119.1 . . ?
N1 C1 H1 119.1 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
C3 N1 C1 O1 177.7(3) . . . . ?
C2 N1 C1 O1 4.0(6) . . . . ?

_refine_diff_density_max         1.359
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.183

_shelxl_version_number           2013-4

_shelx_res_file                  
;
TITL HDMF234 in Pccn
CELL  0.71073  15.7900  15.8919   6.2660   90.000   90.000   90.000
ZERR    4.000   0.0009   0.0008   0.0003    0.000    0.000    0.000
LATT  1
SYMM 1/2-X, 1/2-Y, Z
SYMM -X, 1/2+Y, 1/2-Z
SYMM 1/2+X, -Y, 1/2-Z
SFAC C H BR CU N O
UNIT 24 60 16 12 8 8
TEMP -173.0
SIZE 0.02 0.03 0.23

L.S. 12
BOND $H
ACTA
CONF

WGHT    0.024100    2.460000
EXTI    0.000389
FVAR       0.17872
BR1   3    0.332738    0.158718    0.358358    11.00000    0.01488    0.01283 =
         0.01463    0.00005   -0.00016   -0.00048
BR2   3    0.503182    0.337904    0.354869    11.00000    0.02012    0.01829 =
         0.01501    0.00034   -0.00133   -0.00384
CU1   4    0.250000    0.250000    0.108335    10.50000    0.02339    0.02210 =
         0.01928    0.00000    0.00000    0.00080
CU2   4    0.430235    0.247834    0.109725    11.00000    0.02460    0.02637 =
         0.02716   -0.00991    0.00023   -0.00210
O1    6    0.730313    0.323505    0.591646    11.00000    0.01962    0.02234 =
         0.02279    0.00141    0.00440    0.00701
H1O   2    0.750000    0.250000    0.610123    10.50000   -1.50000
N1    5    0.641091    0.422976    0.714571    11.00000    0.01764    0.01647 =
         0.01573    0.00304    0.00085   -0.00183
C1    1    0.668678    0.345619    0.710132    11.00000    0.01676    0.01879 =
         0.01246    0.00262   -0.00295   -0.00079
AFIX  43
H1    2    0.642043    0.304633    0.797742    11.00000   -1.20000
AFIX   0
C2    1    0.676115    0.487499    0.572971    11.00000    0.02276    0.02244 =
         0.03973    0.00962    0.01010    0.00089
AFIX 137
H2A   2    0.671221    0.542768    0.641235    11.00000   -1.50000
H2B   2    0.644668    0.487705    0.438135    11.00000   -1.50000
H2C   2    0.735896    0.475204    0.544783    11.00000   -1.50000
AFIX   0
C3    1    0.568339    0.445739    0.846062    11.00000    0.02113    0.02146 =
         0.01901   -0.00025    0.00554    0.00269
AFIX 137
H3A   2    0.583431    0.493123    0.938651    11.00000   -1.50000
H3B   2    0.551795    0.397470    0.934017    11.00000   -1.50000
H3C   2    0.520933    0.461912    0.753826    11.00000   -1.50000

AFIX   0
HKLF 4

REM  HDMF234 in Pccn
REM R1 =  0.0332 for    1705 Fo > 4sig(Fo)  and  0.0788 for all    2860 data
REM     82 parameters refined using      0 restraints

END

WGHT      0.0241      2.4575

REM Highest difference peak  1.359,  deepest hole -0.903,  1-sigma level  0.183
Q1    1   0.6710  0.3370  0.8480  11.00000  0.05    1.36
Q2    1   0.5982  0.2469  0.6118  11.00000  0.05    1.02
Q3    1   0.4552  0.2652  0.0447  11.00000  0.05    0.89
Q4    1   0.4551  0.2176  0.1619  11.00000  0.05    0.83
Q5    1   0.5027  0.3372  0.9352  11.00000  0.05    0.78
Q6    1   0.6614  0.3689  0.4378  11.00000  0.05    0.71
Q7    1   0.6643  0.6598  0.6255  11.00000  0.05    0.70
Q8    1   0.7243  0.5015  0.6428  11.00000  0.05    0.69
Q9    1   0.4118  0.3089  0.2048  11.00000  0.05    0.67
Q10   1   0.3541  0.3124  0.2482  11.00000  0.05    0.67
Q11   1   0.7446  0.5669  0.3929  11.00000  0.05    0.66
Q12   1   0.3417  0.2286  0.4289  11.00000  0.05    0.65
Q13   1   0.6097  0.6341  0.6401  11.00000  0.05    0.63
Q14   1   0.2500  0.2500  0.3089  10.50000  0.05    0.63
Q15   1   0.6650  0.3942  0.7659  11.00000  0.05    0.63
Q16   1   0.6678  0.4780  0.6619  11.00000  0.05    0.63
Q17   1   0.5400  0.4103  0.3542  11.00000  0.05    0.60
Q18   1   0.7910  0.2383  0.6384  11.00000  0.05    0.59
Q19   1   0.4358  0.3401  0.4202  11.00000  0.05    0.59
Q20   1   0.5008  0.5125  0.8591  11.00000  0.05    0.59
;
_shelx_res_checksum              67160
####################################################################### 
# 
# 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_FA2Cu4Br6
_database_code_depnum_ccdc_archive 'CCDC 2250185'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT00687E 2023
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br3 Cu2, C H5 N2'
_chemical_formula_sum            'C H5 Br3 Cu2 N2'
_chemical_formula_weight         411.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   11.6122(5)
_cell_length_b                   11.5268(4)
_cell_length_c                   12.5098(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.171(5)
_cell_angle_gamma                90
_cell_volume                     1571.76(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6073
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      35.31

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.481
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    20.570
_shelx_estimated_absorpt_T_min   0.192
_shelx_estimated_absorpt_T_max   0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_T_max  0.262
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11005
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.572
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1885
_reflns_number_gt                1654
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       '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    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0933P)²+5.454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1885
_refine_ls_number_parameters     65
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1514
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.37114(6) 0.37254(5) 0.49926(6) 0.0132(2) Uani 1 1 d . . . . .
Br2 Br 0.5000 0.11929(8) 0.7500 0.0158(3) Uani 1 2 d S T P . .
Br3 Br 0.26267(6) 0.36885(5) 0.78398(6) 0.0135(2) Uani 1 1 d . . . . .
Br4 Br 0.5000 0.62476(8) 0.7500 0.0130(3) Uani 1 2 d S T P . .
Cu1 Cu 0.37670(8) 0.28778(8) 0.67595(7) 0.0182(3) Uani 1 1 d . . . . .
Cu2 Cu 0.45920(7) 0.46387(8) 0.85231(8) 0.0191(3) Uani 1 1 d . . . . .
N1 N 0.0145(9) 0.6289(13) 0.4424(10) 0.0182(3) Uani 0.5 1 d D . P A -1
H1A H -0.0028 0.6883 0.4810 0.022 Uiso 0.5 1 d R U P A -1
H1B H -0.0420 0.6045 0.3768 0.022 Uiso 0.5 1 d R U P A -1
N2 N 0.2084(10) 0.6098(14) 0.5750(9) 0.0182(3) Uani 0.5 1 d D . P A -1
H2A H 0.1972 0.6686 0.6178 0.022 Uiso 0.5 1 d R U P A -1
H2B H 0.2801 0.5711 0.5968 0.022 Uiso 0.5 1 d R U P A -1
C1 C 0.1219(9) 0.5801(10) 0.4811(9) 0.0182(3) Uani 0.5 1 d D . P A -1
H1 H 0.1383 0.5185 0.4380 0.022 Uiso 0.5 1 calc R U P A -1
N1' N 0.0151(9) 0.6246(13) 0.4195(9) 0.0182(3) Uani 0.5 1 d D . P B -2
H1C H 0.0203 0.5587 0.3828 0.022 Uiso 0.5 1 d R U P B -2
H1D H -0.0527 0.6689 0.3935 0.022 Uiso 0.5 1 d R U P B -2
N2' N 0.2073(9) 0.5998(14) 0.5533(10) 0.0182(3) Uani 0.5 1 d D . P B -2
H2C H 0.2183 0.5332 0.5206 0.022 Uiso 0.5 1 d R U P B -2
H2D H 0.2665 0.6261 0.6162 0.022 Uiso 0.5 1 d R U P B -2
C1' C 0.1036(10) 0.6548(10) 0.5116(9) 0.0182(3) Uani 0.5 1 d D . P B -2
H1' H 0.0917 0.7216 0.5512 0.022 Uiso 0.5 1 calc R U P B -2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0139(4) 0.0125(5) 0.0149(4) 0.0017(2) 0.0070(3) 0.0002(2)
Br2 0.0216(5) 0.0070(5) 0.0202(5) 0.000 0.0092(4) 0.000
Br3 0.0109(3) 0.0139(4) 0.0178(4) -0.0013(2) 0.0077(3) -0.0010(2)
Br4 0.0135(5) 0.0095(5) 0.0189(5) 0.000 0.0093(4) 0.000
Cu1 0.0232(5) 0.0162(5) 0.0196(5) 0.0026(3) 0.0130(4) 0.0029(3)
Cu2 0.0153(4) 0.0153(5) 0.0269(5) 0.0037(3) 0.0074(4) -0.0024(3)
N1 0.0232(5) 0.0162(5) 0.0196(5) 0.0026(3) 0.0130(4) 0.0029(3)
N2 0.0232(5) 0.0162(5) 0.0196(5) 0.0026(3) 0.0130(4) 0.0029(3)
C1 0.0232(5) 0.0162(5) 0.0196(5) 0.0026(3) 0.0130(4) 0.0029(3)
N1' 0.0232(5) 0.0162(5) 0.0196(5) 0.0026(3) 0.0130(4) 0.0029(3)
N2' 0.0232(5) 0.0162(5) 0.0196(5) 0.0026(3) 0.0130(4) 0.0029(3)
C1' 0.0232(5) 0.0162(5) 0.0196(5) 0.0026(3) 0.0130(4) 0.0029(3)

_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
Br1 Cu1 2.3971(11) . ?
Br1 Cu2 2.4320(11) 2_656 ?
Br2 Cu1 2.4011(11) . ?
Br2 Cu1 2.4011(11) 2_656 ?
Br3 Cu1 2.3848(10) . ?
Br3 Cu2 2.4069(10) . ?
Br4 Cu2 2.3916(11) . ?
Br4 Cu2 2.3917(11) 2_656 ?
Cu1 Cu1 2.8238(17) 2_656 ?
Cu1 Cu2 2.8880(12) 2_656 ?
Cu1 Cu2 2.9064(13) . ?
Cu2 Br1 2.4320(11) 2_656 ?
Cu2 Cu1 2.8880(12) 2_656 ?
Cu2 Cu2 3.0204(18) 2_656 ?
N1 C1 1.301(3) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9001 . ?
N2 C1 1.300(3) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9003 . ?
C1 H1 0.9500 . ?
N1' C1' 1.300(3) . ?
N1' H1C 0.9001 . ?
N1' H1D 0.9000 . ?
N2' C1' 1.300(3) . ?
N2' H2C 0.8999 . ?
N2' H2D 0.8999 . ?
C1' H1' 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
Cu1 Br1 Cu2 73.46(4) . 2_656 ?
Cu1 Br2 Cu1 72.03(5) . 2_656 ?
Cu1 Br3 Cu2 74.68(3) . . ?
Cu2 Br4 Cu2 78.31(5) . 2_656 ?
Br3 Cu1 Br1 121.28(4) . . ?
Br3 Cu1 Br2 118.17(4) . . ?
Br1 Cu1 Br2 120.55(4) . . ?
Br3 Cu1 Cu1 105.30(4) . 2_656 ?
Br1 Cu1 Cu1 107.68(4) . 2_656 ?
Br2 Cu1 Cu1 53.98(2) . 2_656 ?
Br3 Cu1 Cu2 108.22(4) . 2_656 ?
Br1 Cu1 Cu2 53.83(3) . 2_656 ?
Br2 Cu1 Cu2 106.55(4) . 2_656 ?
Cu1 Cu1 Cu2 61.16(3) 2_656 2_656 ?
Br3 Cu1 Cu2 53.01(3) . . ?
Br1 Cu1 Cu2 108.20(4) . . ?
Br2 Cu1 Cu2 105.99(4) . . ?
Cu1 Cu1 Cu2 60.51(3) 2_656 . ?
Cu2 Cu1 Cu2 62.83(4) 2_656 . ?
Br4 Cu2 Br3 120.09(4) . . ?
Br4 Cu2 Br1 119.10(4) . 2_656 ?
Br3 Cu2 Br1 119.57(4) . 2_656 ?
Br4 Cu2 Cu1 102.63(4) . 2_656 ?
Br3 Cu2 Cu1 102.80(4) . 2_656 ?
Br1 Cu2 Cu1 52.72(3) 2_656 2_656 ?
Br4 Cu2 Cu1 102.10(4) . . ?
Br3 Cu2 Cu1 52.31(3) . . ?
Br1 Cu2 Cu1 104.21(4) 2_656 . ?
Cu1 Cu2 Cu1 58.33(4) 2_656 . ?
Br4 Cu2 Cu2 50.84(3) . 2_656 ?
Br3 Cu2 Cu2 103.60(4) . 2_656 ?
Br1 Cu2 Cu2 103.81(4) 2_656 2_656 ?
Cu1 Cu2 Cu2 58.88(3) 2_656 2_656 ?
Cu1 Cu2 Cu2 58.29(3) . 2_656 ?
C1 N1 H1A 119.5 . . ?
C1 N1 H1B 120.5 . . ?
H1A N1 H1B 120.0 . . ?
C1 N2 H2A 120.7 . . ?
C1 N2 H2B 119.2 . . ?
H2A N2 H2B 120.0 . . ?
N2 C1 N1 124.4(4) . . ?
N2 C1 H1 117.8 . . ?
N1 C1 H1 117.8 . . ?
C1' N1' H1C 120.4 . . ?
C1' N1' H1D 119.6 . . ?
H1C N1' H1D 120.0 . . ?
C1' N2' H2C 119.4 . . ?
C1' N2' H2D 120.6 . . ?
H2C N2' H2D 120.0 . . ?
N1' C1' N2' 124.4(4) . . ?
N1' C1' H1' 117.8 . . ?
N2' C1' H1' 117.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Br1 0.90 2.63 3.461(12) 153 3_455
N1 H1B Br3 0.90 2.67 3.477(9) 149 5_566
N2 H2A Br3 0.90 2.58 3.425(13) 157 4_556
N2 H2B Br4 0.90 2.68 3.343(9) 131 .
N1' H1C Br2 0.90 2.60 3.489(13) 170 7_556
N1' H1D Br3 0.90 2.71 3.350(9) 129 5_566
N2' H2C Br1 0.90 2.64 3.439(12) 148 .
N2' H2D Br4 0.90 2.65 3.453(10) 149 .

_refine_diff_density_max         2.540
_refine_diff_density_min         -1.994
_refine_diff_density_rms         0.396

_shelxl_version_number           2013-4

_shelx_res_file                  
;
TITL FA123 in C2/c
CELL 0.71073  11.6122  11.5268  12.5098  90.000 110.171  90.000
ZERR    8.00   0.0005   0.0004   0.0006   0.000   0.005   0.000
LATT 7
SYMM -X, +Y, 0.5-Z
SFAC C H N Cu Br
UNIT 8 40 16 16 24
TEMP -173.0
SIZE 0.06 0.06 0.12

OMIT -1 56
OMIT    -6  12   8
OMIT    -6  14   9
OMIT     1  15   8
OMIT    -8  10   6
OMIT    -9  15   6
OMIT     1  15   4
OMIT     4  12   2
OMIT    -9  11   5
OMIT   -10  12   6
OMIT     2  14   1
OMIT     6   8  11
OMIT    -1   1   2
OMIT     4  16   2
OMIT   -10  10   4
OMIT    -8  16   2
OMIT    -9  13   7
OMIT     3  13   5
OMIT    -1  13   2
OMIT     5  13   2
OMIT    -7  15   8
OMIT    -6   2   2
OMIT    -8  12   6
OMIT    -6  16   1
OMIT    -7  13   8
OMIT    -5   1   8
OMIT     2  12   4
OMIT   -11  13   9
OMIT     3  13   3
OMIT     1  13   8
OMIT     7   1  12
OMIT    -8  12   8
OMIT     8  10   7
OMIT     2  14   2
OMIT     0  12   1
OMIT     6   4   7
OMIT     7   1  10
OMIT    -9  11   7
OMIT     2  14   5
L.S. 12
BOND $H
ACTA
CONF
EQIV $1 -0.5+X, 0.5+Y, Z
HTAB N1 BR1_$1
EQIV $2 -X, 1-Y, 1-Z
HTAB N1 BR3_$2
EQIV $3 0.5-X, 0.5+Y, 1.5-Z
HTAB N2 BR3_$3
HTAB N2 BR4
EQIV $4 0.5-X, 0.5-Y, 1-Z
HTAB N1' BR2_$4
HTAB N1' BR3_$2
HTAB N2' BR1
HTAB N2' BR4
DFIX 1.300 0.003 N1 C1 N2 C1 N1' C1' N2' C1'
DFIX 2.300 0.003 N1 N2 N1' N2'
EADP CU1 N1 N1' N2 N2' C1 C1'

WGHT    0.093300    5.454000
FVAR       0.11726
BR1   5    0.371145    0.372541    0.499264    11.00000    0.01392    0.01250 =
         0.01490    0.00168    0.00703    0.00017
BR2   5    0.500000    0.119294    0.750000    10.50000    0.02163    0.00701 =
         0.02016    0.00000    0.00915    0.00000
BR3   5    0.262667    0.368849    0.783983    11.00000    0.01090    0.01387 =
         0.01781   -0.00129    0.00765   -0.00099
BR4   5    0.500000    0.624761    0.750000    10.50000    0.01354    0.00950 =
         0.01891    0.00000    0.00925    0.00000
CU1   4    0.376700    0.287784    0.675951    11.00000    0.02324    0.01618 =
         0.01960    0.00257    0.01300    0.00285
CU2   4    0.459196    0.463874    0.852307    11.00000    0.01529    0.01527 =
         0.02689    0.00373    0.00741   -0.00235
PART  -1
N1    3    0.014494    0.628937    0.442355    10.50000    0.02324    0.01618 =
         0.01960    0.00257    0.01300    0.00285
AFIX   3
H1A   2   -0.002756    0.688337    0.481035    10.50000   -1.20000
H1B   2   -0.041986    0.604547    0.376845    10.50000   -1.20000
AFIX   0
N2    3    0.208379    0.609844    0.574959    10.50000    0.02324    0.01618 =
         0.01960    0.00257    0.01300    0.00285
AFIX   3
H2A   2    0.197219    0.668564    0.617799    10.50000   -1.20000
H2B   2    0.280069    0.571074    0.596849    10.50000   -1.20000
AFIX   0
C1    1    0.121924    0.580058    0.481123    10.50000    0.02324    0.01618 =
         0.01960    0.00257    0.01300    0.00285
AFIX  43
H1    2    0.138334    0.518460    0.437991    10.50000   -1.20000
AFIX   0
PART  -2
N1'   3    0.015081    0.624569    0.419471    10.50000    0.02324    0.01618 =
         0.01960    0.00257    0.01300    0.00285
AFIX   3
H1C   2    0.020331    0.558679    0.382811    10.50000   -1.20000
H1D   2   -0.052669    0.668949    0.393471    10.50000   -1.20000
AFIX   0
N2'   3    0.207343    0.599837    0.553285    10.50000    0.02324    0.01618 =
         0.01960    0.00257    0.01300    0.00285
AFIX   3
H2C   2    0.218263    0.533157    0.520595    10.50000   -1.20000
H2D   2    0.266453    0.626077    0.616225    10.50000   -1.20000
AFIX   0
C1'   1    0.103611    0.654818    0.511617    10.50000    0.02324    0.01618 =
         0.01960    0.00257    0.01300    0.00285
AFIX  43
H1'   2    0.091738    0.721551    0.551164    10.50000   -1.20000
PART   0

AFIX   0
HKLF 4

REM  FA123 in C2/c
REM R1 =  0.0573 for    1654 Fo > 4sig(Fo)  and  0.0642 for all    1885 data
REM     65 parameters refined using      6 restraints

END

WGHT      0.0933      5.0609

REM Highest difference peak  2.540,  deepest hole -1.994,  1-sigma level  0.396
Q1    1   0.4259  0.6243  0.7151  11.00000  0.05    2.54
Q2    1   0.4448  0.3715  0.5346  11.00000  0.05    2.47
Q3    1   0.3319  0.3718  0.8203  11.00000  0.05    2.43
Q4    1   0.1869  0.3731  0.7455  11.00000  0.05    2.43
Q5    1   0.2987  0.3736  0.4624  11.00000  0.05    2.39
Q6    1   0.3025  0.2799  0.6371  11.00000  0.05    1.98
Q7    1   0.4269  0.1178  0.7155  11.00000  0.05    1.93
Q8    1   0.3843  0.4504  0.8106  11.00000  0.05    1.66
Q9    1   0.4606  0.2939  0.7166  11.00000  0.05    1.57
Q10   1   0.4163  0.2813  0.4753  11.00000  0.05    1.52
Q11   1   0.4261  0.3793  0.8555  11.00000  0.05    1.49
Q12   1   0.3492  0.3689  0.5545  11.00000  0.05    1.42
Q13   1   0.3706  0.2983  0.4981  11.00000  0.05    1.40
Q14   1   0.2981  0.4636  0.7666  11.00000  0.05    1.34
Q15   1   0.5411  0.4557  0.8970  11.00000  0.05    1.34
Q16   1   0.5000  0.0519  0.7500  10.50000  0.05    1.32
Q17   1   0.2960  0.2807  0.7639  11.00000  0.05    1.31
Q18   1   0.4487  0.6354  0.6579  11.00000  0.05    1.28
Q19   1   0.2887  0.3769  0.5954  11.00000  0.05    1.27
Q20   1   0.2855  0.3699  0.7376  11.00000  0.05    1.19
;
_shelx_res_checksum              17106

# start Validation Reply Form
_vrf_PLAT971_FA2Cu4Br6           
;
PROBLEM: Check Calcd Resid. Dens.  0.84Ang From Br4             2.77 eA-3  
RESPONSE: There are the relatively high positive electron density residues
near the Br atoms due to the significant absorption effects, which can not
be corrected completely.
;
# 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_FA3CuBr4
_database_code_depnum_ccdc_archive 'CCDC 2250188'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT00687E 2023
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br4 Cu, 3(C H5 N2)'
_chemical_formula_sum            'C3 H15 Br4 Cu N6'
_chemical_formula_weight         518.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   13.4047(6)
_cell_length_b                   13.4047(6)
_cell_length_c                   8.4141(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1511.90(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7423
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      31.31

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    11.996
_shelx_estimated_absorpt_T_min   0.187
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37001
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         32.615
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             2865
_reflns_number_gt                1735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.984

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.04P)²+30P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.02(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2865
_refine_ls_number_parameters     57
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0970
_refine_ls_wR_factor_ref         0.2154
_refine_ls_wR_factor_gt          0.1862
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.67588(16) 0.17588(16) -0.0337(3) 0.0561(6) Uani 1 2 d S T P . .
Br2 Br 0.6489(2) 0.1489(2) 0.4446(4) 0.0816(11) Uani 1 2 d S T P . .
Br3 Br 0.6937(2) 0.41423(14) 0.2530(4) 0.0923(10) Uani 1 1 d . . . . .
Cu1 Cu 0.73710(14) 0.23710(14) 0.2227(4) 0.0453(6) Uani 1 2 d S T P . .
N1 N 0.93958(11) 0.43958(11) 0.307(3) 0.108(5) Uani 1 2 d DS T P . .
H1A H 0.9380 0.4380 0.4120 0.130 Uiso 1 2 calc R U P . .
H1B H 0.9002 0.4002 0.2521 0.130 Uiso 1 2 calc R U P . .
C1 C 1.0000 0.5000 0.235(3) 0.108(5) Uani 1 4 d DS T P . .
H1 H 1.0000 0.5000 0.1219 0.130 Uiso 1 4 calc R U P . .
N2 N 0.43961(11) 0.06039(11) 0.137(3) 0.108(5) Uani 1 2 d DS T P . .
H2A H 0.4383 0.0617 0.0324 0.130 Uiso 1 2 calc R U P . .
H2B H 0.4001 0.0999 0.1917 0.130 Uiso 1 2 calc R U P . .
C2 C 0.5000 0.0000 0.211(3) 0.108(5) Uani 1 4 d DS T P . .
H2 H 0.5000 0.0000 0.3236 0.130 Uiso 1 4 calc R U P . .
N3 N 0.853(2) 0.174(4) 0.659(4) 0.108(5) Uani 0.6 1 d D . P A 1
H3B H 0.8062 0.1543 0.7248 0.130 Uiso 0.6 1 calc R U P A 1
H3C H 0.8380 0.1912 0.5611 0.130 Uiso 0.6 1 calc R U P A 1
N4 N 0.974(3) 0.153(3) 0.849(4) 0.108(5) Uani 0.6 1 d D . P A 1
H4A H 0.9292 0.1333 0.9194 0.130 Uiso 0.6 1 calc R U P A 1
H4B H 1.0370 0.1573 0.8760 0.130 Uiso 0.6 1 calc R U P A 1
C3 C 0.945(2) 0.178(4) 0.707(3) 0.108(5) Uani 0.6 1 d D . P A 1
H3 H 0.9949 0.1993 0.6333 0.130 Uiso 0.6 1 calc R U P A 1
N3' N 0.912(5) 0.184(5) 0.622(4) 0.108(5) Uani 0.4 1 d D . P B 2
H3D H 0.9678 0.2124 0.5897 0.130 Uiso 0.4 1 calc R U P B 2
H3E H 0.8707 0.1580 0.5526 0.130 Uiso 0.4 1 calc R U P B 2
N4' N 0.950(5) 0.215(5) 0.883(4) 0.108(5) Uani 0.4 1 d D . P B 2
H4C H 1.0067 0.2446 0.8564 0.130 Uiso 0.4 1 calc R U P B 2
H4D H 0.9334 0.2101 0.9836 0.130 Uiso 0.4 1 calc R U P B 2
C3' C 0.892(4) 0.179(6) 0.773(4) 0.108(5) Uani 0.4 1 d D . P B 2
H3A H 0.8321 0.1476 0.8051 0.130 Uiso 0.4 1 calc R U P B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0636(9) 0.0636(9) 0.0411(11) -0.0105(8) -0.0105(8) 0.0009(13)
Br2 0.1016(17) 0.1016(17) 0.0416(13) 0.0121(11) 0.0121(11) -0.011(2)
Br3 0.124(2) 0.0386(9) 0.114(2) -0.0135(12) -0.0335(19) -0.0072(11)
Cu1 0.0446(9) 0.0446(9) 0.0467(14) -0.0024(8) -0.0024(8) -0.0100(11)
N1 0.129(8) 0.129(8) 0.065(8) -0.019(7) -0.019(7) -0.012(11)
C1 0.129(8) 0.129(8) 0.065(8) -0.019(7) -0.019(7) -0.012(11)
N2 0.129(8) 0.129(8) 0.065(8) -0.019(7) -0.019(7) -0.012(11)
C2 0.129(8) 0.129(8) 0.065(8) -0.019(7) -0.019(7) -0.012(11)
N3 0.129(8) 0.129(8) 0.065(8) -0.019(7) -0.019(7) -0.012(11)
N4 0.129(8) 0.129(8) 0.065(8) -0.019(7) -0.019(7) -0.012(11)
C3 0.129(8) 0.129(8) 0.065(8) -0.019(7) -0.019(7) -0.012(11)
N3' 0.129(8) 0.129(8) 0.065(8) -0.019(7) -0.019(7) -0.012(11)
N4' 0.129(8) 0.129(8) 0.065(8) -0.019(7) -0.019(7) -0.012(11)
C3' 0.129(8) 0.129(8) 0.065(8) -0.019(7) -0.019(7) -0.012(11)

_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
Br1 Cu1 2.450(4) . ?
Br2 Cu1 2.506(4) . ?
Br3 Cu1 2.458(2) . ?
Cu1 Br3 2.458(2) 8_545 ?
N1 C1 1.298(4) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
C1 N1 1.298(4) 2_765 ?
C1 H1 0.9500 . ?
N2 C2 1.302(4) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
C2 N2 1.302(4) 2_655 ?
C2 H2 0.9500 . ?
N3 C3 1.300(4) . ?
N3 H3B 0.8800 . ?
N3 H3C 0.8800 . ?
N4 C3 1.300(4) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
C3 H3 0.9500 . ?
N3' C3' 1.300(4) . ?
N3' H3D 0.8800 . ?
N3' H3E 0.8800 . ?
N4' C3' 1.300(4) . ?
N4' H4C 0.8800 . ?
N4' H4D 0.8800 . ?
C3' H3A 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
Br1 Cu1 Br3 109.61(11) . . ?
Br1 Cu1 Br3 109.61(11) . 8_545 ?
Br3 Cu1 Br3 116.50(17) . 8_545 ?
Br1 Cu1 Br2 109.89(15) . . ?
Br3 Cu1 Br2 105.48(12) . . ?
Br3 Cu1 Br2 105.48(12) 8_545 . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
N1 C1 N1 123.8(8) 2_765 . ?
N1 C1 H1 118.1 2_765 . ?
N1 C1 H1 118.1 . . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
N2 C2 N2 123.1(8) 2_655 . ?
N2 C2 H2 118.4 2_655 . ?
N2 C2 H2 118.4 . . ?
C3 N3 H3B 120.0 . . ?
C3 N3 H3C 120.0 . . ?
H3B N3 H3C 120.0 . . ?
C3 N4 H4A 120.0 . . ?
C3 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
N3 C3 N4 123.4(6) . . ?
N3 C3 H3 118.3 . . ?
N4 C3 H3 118.3 . . ?
C3' N3' H3D 120.0 . . ?
C3' N3' H3E 120.0 . . ?
H3D N3' H3E 120.0 . . ?
C3' N4' H4C 120.0 . . ?
C3' N4' H4D 120.0 . . ?
H4C N4' H4D 120.0 . . ?
N3' C3' N4' 123.5(6) . . ?
N3' C3' H3A 118.2 . . ?
N4' C3' H3A 118.3 . . ?

_refine_diff_density_max         2.117
_refine_diff_density_min         -2.241
_refine_diff_density_rms         0.231

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL FA213 in P-42(1)m 
CELL  0.71073  13.4047  13.4047   8.4141   90.000   90.000   90.000 
ZERR    4.000   0.0006   0.0006   0.0006    0.000    0.000    0.000 
LATT -1 
SYMM -X, -Y, Z 
SYMM Y, -X, -Z 
SYMM -Y, X, -Z 
SYMM 1/2-X, 1/2+Y, -Z 
SYMM 1/2+X, 1/2-Y, -Z 
SYMM 1/2-Y, 1/2-X, Z 
SYMM 1/2+Y, 1/2+X, Z 
SFAC C H N CU BR 
UNIT 12 60 24 4 16 
TEMP -173.0 
SIZE 0.01 0.02 0.21 
  
OMIT     0   0   9 
OMIT     0   5  10 
OMIT     4   4  10 
OMIT     0   0   7 
OMIT     0   5   4 
OMIT     1   4   7 
OMIT    -4   4  10 
OMIT    -1   4   7 
OMIT     0   0   3 
OMIT    -2   2   1 
OMIT    -5   5   9 
OMIT     5   5   9 
OMIT     0   2   3 
OMIT    -1   3   9 
OMIT     0  10   9 
OMIT    -6   6   7 
OMIT     0   5   8 
OMIT     0   3  10 
OMIT     2   3   7 
OMIT    -2   3   2 
OMIT     6   6   7 
OMIT     2   3   2 
OMIT     1   3   9 
OMIT     0   1   8 
OMIT     0  12   2 
OMIT    -2   3   7 
OMIT     0   0   5 
OMIT     3  13   0 
OMIT     2   2   0 
OMIT     0  16   2 
OMIT     0   8   3 
OMIT     0   4   1 
OMIT     3   3   8 
OMIT     0   0   4 
OMIT     2   5   6 
OMIT    -2   5   6 
OMIT     2   2   8 
OMIT     3   3   1 
OMIT    -2   2   8 
OMIT    -3   3   1 
OMIT    -1   4   5 
OMIT     1   4   5 
L.S. 12 
BOND $H 
ACTA 
CONF 
TWIN 
EQIV $1 2-X, 1-Y, Z 
EQIV $2 1-X, -Y, Z 
DFIX 1.300 0.003 C1 N1 C2 N2 C3 N3 C3 N4 C3' N3' C3' N4' 
DFIX 2.290 0.003 N1 N1_$1 N2 N2_$2 N3 N4 N3' N4' 
EADP N1 C1 N2 C2 N3 N4 C3 N3' N4' C3' 
  
WGHT    0.040000   30.000000 
BASF   0.01677 
FVAR       0.26778 
BR1   5    0.675882    0.175882   -0.033685    10.50000    0.06358    0.06358 = 
         0.04113   -0.01046   -0.01046    0.00093 
BR2   5    0.648917    0.148917    0.444643    10.50000    0.10164    0.10164 = 
         0.04161    0.01213    0.01213   -0.01076 
BR3   5    0.693737    0.414227    0.252960    11.00000    0.12379    0.03860 = 
         0.11447   -0.01353   -0.03350   -0.00716 
CU1   4    0.737097    0.237097    0.222699    10.50000    0.04459    0.04459 = 
         0.04667   -0.00242   -0.00242   -0.01001 
N1    3    0.939579    0.439579    0.307442    10.50000    0.12948    0.12948 = 
         0.06537   -0.01930   -0.01930   -0.01195 
AFIX  93 
H1A   2    0.938022    0.438022    0.411969    10.50000   -1.20000 
H1B   2    0.900178    0.400178    0.252141    10.50000   -1.20000 
AFIX   0 
C1    1    1.000000    0.500000    0.234821    10.25000    0.12948    0.12948 = 
         0.06537   -0.01930   -0.01930   -0.01195 
AFIX  43 
H1    2    1.000000    0.500000    0.121916    10.25000   -1.20000 
AFIX   0 
N2    3    0.439609    0.060391    0.136963    10.50000    0.12948    0.12948 = 
         0.06537   -0.01930   -0.01930   -0.01195 
AFIX  93 
H2A   2    0.438347    0.061653    0.032415    10.50000   -1.20000 
H2B   2    0.400054    0.099946    0.191700    10.50000   -1.20000 
AFIX   0 
C2    1    0.500000    0.000000    0.210658    10.25000    0.12948    0.12948 = 
         0.06537   -0.01930   -0.01930   -0.01195 
AFIX  43 
H2    2    0.500000    0.000000    0.323563    10.25000   -1.20000 
AFIX   0 
PART   1 
N3    3    0.853297    0.174021    0.659058    10.60000    0.12948    0.12948 = 
         0.06537   -0.01930   -0.01930   -0.01195 
AFIX  93 
H3B   2    0.806202    0.154273    0.724779    10.60000   -1.20000 
H3C   2    0.837987    0.191238    0.561125    10.60000   -1.20000 
AFIX   0 
N4    3    0.973592    0.153489    0.849399    10.60000    0.12948    0.12948 = 
         0.06537   -0.01930   -0.01930   -0.01195 
AFIX  93 
H4A   2    0.929232    0.133274    0.919447    10.60000   -1.20000 
H4B   2    1.036973    0.157277    0.875968    10.60000   -1.20000 
AFIX   0 
C3    1    0.945487    0.177759    0.706646    10.60000    0.12948    0.12948 = 
         0.06537   -0.01930   -0.01930   -0.01195 
AFIX  43 
H3    2    0.994874    0.199339    0.633329    10.60000   -1.20000 
AFIX   0 
PART   2 
N3'   3    0.912461    0.183645    0.622259    10.40000    0.12948    0.12948 = 
         0.06537   -0.01930   -0.01930   -0.01195 
AFIX  93 
H3D   2    0.967835    0.212369    0.589673    10.40000   -1.20000 
H3E   2    0.870684    0.158048    0.552648    10.40000   -1.20000 
AFIX   0 
N4'   3    0.950390    0.215110    0.882860    10.40000    0.12948    0.12948 = 
         0.06537   -0.01930   -0.01930   -0.01195 
AFIX  93 
H4C   2    1.006653    0.244573    0.856389    10.40000   -1.20000 
H4D   2    0.933395    0.210074    0.983562    10.40000   -1.20000 
AFIX   0 
C3'   1    0.892379    0.179025    0.773202    10.40000    0.12948    0.12948 = 
         0.06537   -0.01930   -0.01930   -0.01195 
AFIX  43 
H3A   2    0.832092    0.147602    0.805094    10.40000   -1.20000 
PART   0 
  
AFIX   0 
HKLF 4 
  
REM  FA213 in P-42(1)m 
REM R1 =  0.0970 for    1735 Fo > 4sig(Fo)  and  0.1521 for all    2865 data 
REM     57 parameters refined using     10 restraints 
  
END 
  
WGHT      0.0869     19.2983 
  
REM Highest difference peak  2.117,  deepest hole -2.241,  1-sigma level  0.231 
Q1    1   0.6894  0.1894  0.4692  10.50000  0.05    2.12 
Q2    1   0.7162  0.4139  0.1672  11.00000  0.05    2.07 
Q3    1   0.6724  0.4148  0.2768  11.00000  0.05    1.99 
Q4    1   0.7288  0.4023  0.2983  11.00000  0.05    1.62 
Q5    1   1.0174  0.4826  0.2996  10.50000  0.05    1.21 
Q6    1   0.4579  0.0421  0.2464  10.50000  0.05    1.05 
Q7    1   0.9076  0.4668  0.2852  11.00000  0.05    1.01 
Q8    1   0.6306  0.2033  0.4400  11.00000  0.05    0.94 
Q9    1   0.7585  0.4705  0.2279  11.00000  0.05    0.89 
Q10   1   0.9480  0.2256  0.7378  11.00000  0.05    0.89 
Q11   1   0.6719  0.1719  0.2159  10.50000  0.05    0.82 
Q12   1   0.5942  0.0942 -0.0957  10.50000  0.05    0.78 
Q13   1   0.7128  0.2128  0.0640  10.50000  0.05    0.77 
Q14   1   0.3961  0.1039  0.0241  10.50000  0.05    0.72 
Q15   1   0.7296  0.1794  0.7934  11.00000  0.05    0.69 
Q16   1   0.5801  0.0801  0.4626  10.50000  0.05    0.67 
Q17   1   0.8525  0.1760  0.8918  11.00000  0.05    0.64 
Q18   1   0.6259  0.1963  0.0551  11.00000  0.05    0.63 
Q19   1   0.9271  0.4271  0.1824  10.50000  0.05    0.62 
Q20   1   1.0106  0.1057  0.7694  11.00000  0.05    0.62 
;
_shelx_res_checksum              3424

# start Validation Reply Form
_vrf_PLAT415_FA3CuBr4            
;
PROBLEM: Short Inter D-H..H-X       H1       ..H2A      .       1.75 Ang.  
RESPONSE: These distances are virtual, nonexistent really.
;
# end Validation Reply Form
