# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_EtdabcoCuBr3H2O
_database_code_depnum_ccdc_archive 'CCDC 2179285'
loop_
_audit_author_name
_audit_author_address
'wan min'
;universitiy
China
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H19 Br3 Cu N2 O'
_chemical_formula_sum            'C8 H19 Br3 Cu N2 O'
_chemical_formula_weight         462.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   18.4636(6)
_cell_length_b                   9.1753(3)
_cell_length_c                   8.0380(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1361.71(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3607
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.035
_cell_measurement_theta_min      3.131
_shelx_estimated_absorpt_T_max   0.369
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    10.386
_exptl_absorpt_correction_T_max  0.3758
_exptl_absorpt_correction_T_min  0.3273
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10266
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.206
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1388
_reflns_number_total             1655
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1655
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0344P)²+3.3171P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0774
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) H1D(0.5) H2B(0.5) H2A(0.5) H7A(0.5)
 H7B(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
4.a Rotating group:
 O1(H1A,H1B)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C2(H2B,H2A), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.39765(2) 0.48924(4) 0.60211(6) 0.03726(14) Uani 1 1 d . . . . .
Br2 Br 0.32943(3) 0.2500 0.16232(7) 0.04319(19) Uani 1 2 d S T P . .
Cu1 Cu 0.36852(3) 0.2500 0.45768(8) 0.02431(16) Uani 1 2 d S T P . .
O1 O 0.47210(19) 0.2500 0.3809(5) 0.0344(9) Uani 1 2 d S T P . .
H1A H 0.5103 0.1800 0.4214 0.052 Uiso 0.5 1 d GR . . . .
H1B H 0.5022 0.3448 0.3513 0.052 Uiso 0.5 1 d GR . . . .
N1 N 0.1294(2) 0.2500 0.6381(5) 0.0216(9) Uani 1 2 d S T P . .
N2 N 0.2627(2) 0.2500 0.5393(5) 0.0196(8) Uani 1 2 d S T P . .
C1 C 0.2582(3) 0.2500 0.7248(6) 0.0235(10) Uani 1 2 d S T P . .
H1C H 0.2826 0.3356 0.7684 0.028 Uiso 0.5 1 calc R . . . .
H1D H 0.2826 0.1644 0.7684 0.028 Uiso 0.5 1 calc R . . . .
C2 C 0.1805(3) 0.2500 0.7804(9) 0.072(2) Uani 1 2 d S TU P . .
H2B H 0.1717 0.1645 0.8484 0.087 Uiso 0.5 1 calc R . . . .
H2A H 0.1717 0.3355 0.8484 0.087 Uiso 0.5 1 calc R . . . .
C3 C 0.22311(17) 0.1187(4) 0.4791(5) 0.0263(8) Uani 1 1 d . . . . .
H3A H 0.2467 0.0316 0.5208 0.032 Uiso 1 1 calc R . . . .
H3B H 0.2246 0.1158 0.3585 0.032 Uiso 1 1 calc R . . . .
C4 C 0.1450(2) 0.1211(6) 0.5369(9) 0.0708(19) Uani 1 1 d . U . . .
H4A H 0.1133 0.1202 0.4408 0.085 Uiso 1 1 calc R . . . .
H4B H 0.1352 0.0341 0.6017 0.085 Uiso 1 1 calc R . . . .
C7 C 0.0525(3) 0.2500 0.7021(7) 0.0343(13) Uani 1 2 d S T P . .
H7A H 0.0457 0.1647 0.7717 0.041 Uiso 0.5 1 calc R . . . .
H7B H 0.0457 0.3353 0.7717 0.041 Uiso 0.5 1 calc R . . . .
C8 C -0.0048(3) 0.2500 0.5694(9) 0.0502(18) Uani 1 2 d S T P . .
H8A H 0.0017 0.3333 0.4986 0.075 Uiso 0.5 1 calc GR . . . .
H8B H -0.0518 0.2541 0.6203 0.075 Uiso 1 2 calc GR . . . .
H8C H -0.0009 0.1626 0.5044 0.075 Uiso 0.5 1 calc GR . . . .

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 0.0281(2) 0.0300(2) 0.0538(3) -0.01023(19) 0.00767(17) -0.00810(15)
Br2 0.0359(3) 0.0698(5) 0.0238(3) 0.000 0.0063(2) 0.000
Cu1 0.0190(3) 0.0257(3) 0.0282(4) 0.000 0.0042(2) 0.000
O1 0.0214(17) 0.033(2) 0.049(3) 0.000 0.0077(17) 0.000
N1 0.0161(18) 0.027(2) 0.021(2) 0.000 0.0025(16) 0.000
N2 0.0194(18) 0.0192(19) 0.020(2) 0.000 0.0025(16) 0.000
C1 0.023(2) 0.030(3) 0.017(2) 0.000 -0.0024(19) 0.000
C2 0.029(3) 0.159(7) 0.028(3) 0.000 0.000(3) 0.000
C3 0.0232(16) 0.0226(18) 0.033(2) -0.0085(16) 0.0020(15) -0.0038(14)
C4 0.032(2) 0.053(3) 0.127(5) -0.053(3) 0.025(3) -0.014(2)
C7 0.017(2) 0.054(4) 0.032(3) 0.000 0.006(2) 0.000
C8 0.021(3) 0.082(5) 0.047(4) 0.000 -0.003(3) 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 2.5408(5) . ?
Br2 Cu1 2.4814(9) . ?
Cu1 Br1 2.5409(5) 8_565 ?
Cu1 O1 2.010(4) . ?
Cu1 N2 2.061(4) . ?
O1 H1A 1.0082 . ?
O1 H1B 1.0586 . ?
N1 C2 1.482(8) . ?
N1 C4 1.464(5) . ?
N1 C4 1.464(5) 8_565 ?
N1 C7 1.511(6) . ?
N2 C1 1.493(7) . ?
N2 C3 1.489(4) 8_565 ?
N2 C3 1.489(4) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.503(8) . ?
C2 H2B 0.9700 . ?
C2 H2A 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.515(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.502(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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 Br1 119.52(3) . 8_565 ?
Br2 Cu1 Br1 119.917(17) . 8_565 ?
Br2 Cu1 Br1 119.917(17) . . ?
O1 Cu1 Br1 86.49(6) . 8_565 ?
O1 Cu1 Br1 86.49(6) . . ?
O1 Cu1 Br2 89.03(12) . . ?
O1 Cu1 N2 179.31(17) . . ?
N2 Cu1 Br1 93.16(6) . . ?
N2 Cu1 Br1 93.17(6) . 8_565 ?
N2 Cu1 Br2 91.66(12) . . ?
Cu1 O1 H1A 124.5 . . ?
Cu1 O1 H1B 124.6 . . ?
H1A O1 H1B 103.2 . . ?
C2 N1 C7 109.6(4) . . ?
C4 N1 C2 107.6(4) 8_565 . ?
C4 N1 C2 107.6(4) . . ?
C4 N1 C4 107.8(6) 8_565 . ?
C4 N1 C7 112.0(3) . . ?
C4 N1 C7 112.0(3) 8_565 . ?
C1 N2 Cu1 111.7(3) . . ?
C3 N2 Cu1 111.2(2) . . ?
C3 N2 Cu1 111.2(2) 8_565 . ?
C3 N2 C1 107.3(3) . . ?
C3 N2 C1 107.3(3) 8_565 . ?
C3 N2 C3 107.9(4) 8_565 . ?
N2 C1 H1C 109.6 . . ?
N2 C1 H1D 109.6 . . ?
N2 C1 C2 110.4(4) . . ?
H1C C1 H1D 108.1 . . ?
C2 C1 H1C 109.6 . . ?
C2 C1 H1D 109.6 . . ?
N1 C2 C1 112.2(5) . . ?
N1 C2 H2B 109.2 . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
H2B C2 H2A 107.9 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 C4 110.8(3) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N1 C4 C3 111.7(3) . . ?
N1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N1 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 N1 114.9(5) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
Cu1 N2 C1 C2 180.000(1) . . . . ?
Cu1 N2 C3 C4 -178.9(4) . . . . ?
N2 C1 C2 N1 0.000(1) . . . . ?
N2 C3 C4 N1 -0.8(6) . . . . ?
C1 N2 C3 C4 58.6(5) . . . . ?
C2 N1 C4 C3 -57.1(6) . . . . ?
C2 N1 C7 C8 180.000(1) . . . . ?
C3 N2 C1 C2 57.9(2) 8_565 . . . ?
C3 N2 C1 C2 -57.9(2) . . . . ?
C3 N2 C3 C4 -56.7(5) 8_565 . . . ?
C4 N1 C2 C1 58.0(3) . . . . ?
C4 N1 C2 C1 -58.0(3) 8_565 . . . ?
C4 N1 C4 C3 58.7(7) 8_565 . . . ?
C4 N1 C7 C8 -60.6(4) . . . . ?
C4 N1 C7 C8 60.6(4) 8_565 . . . ?
C7 N1 C2 C1 180.000(1) . . . . ?
C7 N1 C4 C3 -177.7(4) . . . . ?

_shelx_res_file                  
;
TITL a in Pna2(1) New:Pnma
CELL 0.71073 18.4636 9.1753 8.038 90 90 90
ZERR 4 0.0006 0.0003 0.0003 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,0.5-Z
SYMM -X,0.5+Y,-Z
SFAC C H Br Cu N O
UNIT 32 76 12 4 8 4
ISOR 0.01 0.02 C2 C4

L.S. 15
PLAN  0
SIZE 0.12 0.16 0.19
TEMP 23
BOND $H
CONF
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\a.hkl">
REM </olex2.extras>

WGHT    0.034400    3.317100
FVAR       0.08803
BR1   3    0.397654    0.489244    0.602108    11.00000    0.02807    0.02995 =
         0.05376   -0.01023    0.00767   -0.00810
BR2   3    0.329429    0.250000    0.162316    10.50000    0.03588    0.06985 =
         0.02384    0.00000    0.00629    0.00000
CU1   4    0.368516    0.250000    0.457677    10.50000    0.01905    0.02572 =
         0.02816    0.00000    0.00419    0.00000
O1    6    0.472102    0.250000    0.380906    10.50000    0.02140    0.03294 =
         0.04897    0.00000    0.00765    0.00000
AFIX   7
H1A   2    0.510332    0.180023    0.421420    10.50000   -1.50000
H1B   2    0.502151    0.344770    0.351281    10.50000   -1.50000
AFIX   0
N1    5    0.129416    0.250000    0.638133    10.50000    0.01610    0.02708 =
         0.02148    0.00000    0.00246    0.00000
N2    5    0.262688    0.250000    0.539344    10.50000    0.01937    0.01920 =
         0.02020    0.00000    0.00250    0.00000
C1    1    0.258231    0.250000    0.724822    10.50000    0.02280    0.03018 =
         0.01742    0.00000   -0.00242    0.00000
AFIX  23
H1C   2    0.282553    0.335587    0.768377    10.50000   -1.20000
H1D   2    0.282553    0.164413    0.768377    10.50000   -1.20000
AFIX   0
C2    1    0.180501    0.250000    0.780358    10.50000    0.02947    0.15887 =
         0.02814    0.00000   -0.00019    0.00000
AFIX  23
H2B   2    0.171667    0.164540    0.848438    10.50000   -1.20000
H2A   2    0.171667    0.335460    0.848438    10.50000   -1.20000
AFIX   0
C3    1    0.223111    0.118748    0.479122    11.00000    0.02324    0.02262 =
         0.03306   -0.00846    0.00203   -0.00383
AFIX  23
H3A   2    0.246718    0.031650    0.520806    11.00000   -1.20000
H3B   2    0.224570    0.115834    0.358537    11.00000   -1.20000
AFIX   0
C4    1    0.145043    0.121095    0.536932    11.00000    0.03202    0.05299 =
         0.12739   -0.05306    0.02520   -0.01396
AFIX  23
H4A   2    0.113309    0.120240    0.440763    11.00000   -1.20000
H4B   2    0.135249    0.034071    0.601652    11.00000   -1.20000
AFIX   0
C7    1    0.052473    0.250000    0.702087    10.50000    0.01698    0.05351 =
         0.03233    0.00000    0.00596    0.00000
AFIX  23
H7A   2    0.045657    0.164722    0.771671    10.50000   -1.20000
H7B   2    0.045657    0.335278    0.771671    10.50000   -1.20000
AFIX   0
C8    1   -0.004798    0.250000    0.569372    10.50000    0.02141    0.08181 =
         0.04724    0.00000   -0.00296    0.00000
AFIX 137
H8A   2    0.001655    0.333291    0.498625    10.50000   -1.50000
H8B   2   -0.051783    0.254126    0.620299    10.50000   -1.50000
H8C   2   -0.000868    0.162582    0.504369    10.50000   -1.50000
AFIX   0
HKLF 4 1 -1 0 0 0 0 1 0 1 0

REM  a in Pna2(1) New:Pnma
REM R1 =  0.0328 for    1388 Fo > 4sig(Fo)  and  0.0430 for all    1655 data
REM     84 parameters refined using     12 restraints

END

WGHT      0.0332      3.5134

REM Highest difference peak  0.964,  deepest hole -1.061,  1-sigma level  0.142
Q1    1   0.3485  0.1880  0.1995  11.00000  0.05    0.96
Q2    1   0.1826  0.1839  0.7723  11.00000  0.05    0.75
Q3    1   0.1551  0.1015  0.5992  11.00000  0.05    0.62
Q4    1   0.1426  0.1554  0.4810  11.00000  0.05    0.58
Q5    1   0.1147  0.0585  0.5165  11.00000  0.05    0.50
Q6    1   0.1809  0.0825  0.8195  11.00000  0.05    0.47
Q7    1   0.2464  0.2500  0.8823  10.50000  0.05    0.43
Q8    1   0.0984  0.2091  0.3798  11.00000  0.05    0.38
Q9    1   0.1811  0.1256  0.4754  11.00000  0.05    0.38
Q10   1   0.1667  0.2500  0.8862  10.50000  0.05    0.38
Q11   1   0.2423  0.1804  0.4956  11.00000  0.05    0.36
Q12   1   0.2147  0.1103  0.9605  11.00000  0.05    0.33
Q13   1   0.3114  0.2500  0.1463  10.50000  0.05    0.33
Q14   1   0.1635  0.0464  0.7199  11.00000  0.05    0.32
Q15   1   0.2977  0.1208  0.1483  11.00000  0.05    0.31
Q16   1   0.1404 -0.0804  0.7044  11.00000  0.05    0.30
Q17   1   0.2790 -0.0592  0.5648  11.00000  0.05    0.30
Q18   1   0.1242  0.1515  0.2648  11.00000  0.05    0.29
Q19   1   0.3253  0.1033  0.3149  11.00000  0.05    0.29
Q20   1   0.1385  0.2500  0.4009  10.50000  0.05    0.29
;
_shelx_res_checksum              46467
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT075_EtdabcoCuBr3H2O     
;
PROBLEM:  Occupancy      2.000 Greater Than 1.0 for ......          H8B 
RESPONSE:Atom represents position occupied by carbon (50%) or nitrogen (50%) thus occupancy for carbon 
exceeds 1.
;
# 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_MedabcoCuBr3H2O
_database_code_depnum_ccdc_archive 'CCDC 2179287'
loop_
_audit_author_name
_audit_author_address
'wan min'
;universitiy
China
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C7 H17 Br3 Cu N2 O'
_chemical_formula_sum            'C7 H17 Br3 Cu N2 O'
_chemical_formula_weight         448.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
3 '-x, -y, -z'
4 'x, -y-1/2, z'

_cell_length_a                   7.9966(7)
_cell_length_b                   9.7125(9)
_cell_length_c                   8.2988(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.549(7)
_cell_angle_gamma                90.00
_cell_volume                     638.96(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    901
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.488
_cell_measurement_theta_min      2.973
_exptl_absorpt_coefficient_mu    11.063
_exptl_absorpt_correction_T_max  0.3758
_exptl_absorpt_correction_T_min  0.3273
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4794
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.48
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                1143
_reflns_number_total             1486
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.280
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0340P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H4A(0.5) H4B(0.5) H1B(0.5) H1A(0.5) H0AB(0.5)
 H0AC(0.5)
3.a Rotating group:
 O1(H1B,H1A)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C2(H2A,H2B), C4(H4A,H4B)
3.c Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Br1 Br 0.29205(8) 0.2500 0.83530(10) 0.0334(2) Uani 1 d . . 2 S T P
Br2 Br 0.70168(6) 0.01941(5) 0.68262(6) 0.03099(17) Uani 1 d . . 1 . . .
Cu3 Cu 0.57651(10) 0.2500 0.75116(10) 0.0224(2) Uani 1 d . . 2 S T P
N8 N 0.7053(6) 0.2500 0.9826(6) 0.0177(11) Uani 1 d . . 2 S T P
N10 N 0.8786(7) 0.2500 1.2691(7) 0.0220(12) Uani 1 d . . 2 S T P
C13 C 0.6663(6) 0.1265(5) 1.0778(6) 0.0295(11) Uani 1 d . . 1 . . .
H13A H 0.6899 0.0440 1.0189 0.035 Uiso 1 calc . . 1 R . .
H13B H 0.5471 0.1264 1.0893 0.035 Uiso 1 calc . . 1 R . .
C15 C 0.7689(7) 0.1239(5) 1.2450(7) 0.0357(13) Uani 1 d . . 1 . . .
H15A H 0.6937 0.1208 1.3277 0.043 Uiso 1 calc . . 1 R . .
H15B H 0.8389 0.0420 1.2561 0.043 Uiso 1 calc . . 1 R . .
C2 C 0.8907(8) 0.2500 0.9731(9) 0.0258(15) Uani 1 d . . 2 S T P
H2A H 0.9197 0.3308 0.9138 0.031 Uiso 0.50 calc . . 1 R . .
H2B H 0.9197 0.1692 0.9138 0.031 Uiso 0.50 calc . . 1 R . .
C4 C 0.9915(9) 0.2500 1.1405(9) 0.0335(18) Uani 1 d . . 2 S T P
H4A H 1.0634 0.1692 1.1527 0.040 Uiso 0.50 calc . . 1 R . .
H4B H 1.0634 0.3308 1.1527 0.040 Uiso 0.50 calc . . 1 R . .
O1 O 0.4797(6) 0.2500 0.5171(6) 0.0293(11) Uani 1 d . . 2 S T P
H1B H 0.3896 0.1766 0.4437 0.044 Uiso 0.50 d . . 1 GR . .
H1A H 0.4973 0.3234 0.4146 0.044 Uiso 0.50 d . . 1 GR . .
C0AA C 0.9778(9) 0.2500 1.4350(9) 0.0309(17) Uani 1 d . . 2 S T P
H0AA H 0.9019 0.2503 1.5155 0.046 Uiso 1 calc A -1 2 GRS T P
H0AB H 1.0478 0.3306 1.4479 0.046 Uiso 0.50 calc A -1 1 GR . .
H0AC H 1.0474 0.1692 1.4481 0.046 Uiso 0.50 calc A -1 1 GR . .

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 0.0211(4) 0.0344(4) 0.0450(5) 0.000 0.0056(3) 0.000
Br2 0.0392(3) 0.0237(3) 0.0283(3) -0.0057(2) -0.0022(2) 0.0072(2)
Cu3 0.0219(4) 0.0224(4) 0.0220(5) 0.000 -0.0001(3) 0.000
N8 0.016(3) 0.016(3) 0.021(3) 0.000 0.004(2) 0.000
N10 0.023(3) 0.022(3) 0.020(3) 0.000 0.002(2) 0.000
C13 0.035(3) 0.025(3) 0.027(3) 0.002(2) 0.003(2) -0.010(2)
C15 0.048(3) 0.028(3) 0.028(3) 0.010(2) -0.004(2) -0.015(2)
C2 0.018(3) 0.034(4) 0.027(4) 0.000 0.007(3) 0.000
C4 0.024(4) 0.051(5) 0.025(4) 0.000 0.000(3) 0.000
O1 0.038(3) 0.027(3) 0.020(3) 0.000 -0.005(2) 0.000
C0AA 0.028(4) 0.041(4) 0.022(4) 0.000 -0.004(3) 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 Cu3 2.4656(10) . ?
Br2 Cu3 2.5477(6) . ?
Cu3 Br2 2.5477(6) 4_565 ?
Cu3 N8 2.057(5) . ?
Cu3 O1 1.994(5) . ?
N8 C13 1.491(5) 4_565 ?
N8 C13 1.491(5) . ?
N8 C2 1.495(8) . ?
N10 C15 1.504(5) 4_565 ?
N10 C15 1.504(5) . ?
N10 C4 1.486(9) . ?
N10 C0AA 1.496(8) . ?
C13 C15 1.517(7) . ?
C2 C4 1.512(9) . ?

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 Cu3 Br2 117.86(2) . . ?
Br1 Cu3 Br2 117.86(2) . 4_565 ?
Br2 Cu3 Br2 123.06(4) 4_565 . ?
N8 Cu3 Br1 95.90(14) . . ?
N8 Cu3 Br2 92.60(7) . . ?
N8 Cu3 Br2 92.60(7) . 4_565 ?
O1 Cu3 Br1 91.23(14) . . ?
O1 Cu3 Br2 84.04(7) . 4_565 ?
O1 Cu3 Br2 84.04(7) . . ?
O1 Cu3 N8 172.87(19) . . ?
C13 N8 Cu3 112.4(3) . . ?
C13 N8 Cu3 112.4(3) 4_565 . ?
C13 N8 C13 107.1(5) 4_565 . ?
C13 N8 C2 107.8(3) 4_565 . ?
C13 N8 C2 107.8(3) . . ?
C2 N8 Cu3 109.2(4) . . ?
C15 N10 C15 109.0(5) . 4_565 ?
C4 N10 C15 107.7(4) . 4_565 ?
C4 N10 C15 107.7(4) . . ?
C4 N10 C0AA 111.2(5) . . ?
C0AA N10 C15 110.6(3) . . ?
C0AA N10 C15 110.6(3) . 4_565 ?
N8 C13 C15 111.8(4) . . ?
N10 C15 C13 110.1(4) . . ?
N8 C2 C4 111.3(5) . . ?
N10 C4 C2 111.0(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_SHFSU01_MedabcoCuBr3H2O     
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
            Absolute value of the parameter shift to su ratio given   0.280
            Additional refinement cycles may be required.
RESPONSE:This is due to the disordered guest.
;
_vrf_PLAT080_MedabcoCuBr3H2O     
;
PROBLEM: Maximum Shift/Error ............................       0.28 Why ?
RESPONSE: Oscillation in a disordered solvent molecule
;
# 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_FMedabcoCuBr3H2O
_database_code_depnum_ccdc_archive 'CCDC 2179288'
loop_
_audit_author_name
_audit_author_address
'wan min'
;universitiy
China
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H13 Br3 Cu F N2 O'
_chemical_formula_sum            'C7 H13 Br3 Cu F N2 O'
_chemical_formula_weight         463.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6622(2)
_cell_length_b                   9.6800(2)
_cell_length_c                   12.4370(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.2210(10)
_cell_angle_gamma                90
_cell_volume                     1282.66(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2632
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.376
_shelx_estimated_absorpt_T_min   0.328
_exptl_absorpt_coefficient_mu    11.037
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5691
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.667
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2293
_reflns_number_total             2718
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.783
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0514P)²+1.2213P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C11(H11A,H11B), C12(H12A,H12B), C3(H3A,H3B), C5(H5A,
 H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.06558(4) 0.23014(4) 0.22025(4) 0.02953(13) Uani 1 1 d . . . . .
Br2 Br 0.19303(4) 0.47459(4) 0.49204(3) 0.02678(13) Uani 1 1 d . . . . .
Br3 Br 0.19533(4) 0.02056(4) 0.51039(4) 0.02905(13) Uani 1 1 d . . . . .
Cu4 Cu 0.16455(4) 0.24402(4) 0.40278(4) 0.01963(14) Uani 1 1 d . . . . .
C1 C 0.3742(3) 0.1107(4) 0.2927(3) 0.0250(8) Uani 1 1 d . . . . .
H1A H 0.3195 0.1057 0.2287 0.030 Uiso 1 1 calc R . . . .
H1B H 0.3569 0.0311 0.3372 0.030 Uiso 1 1 calc R . . . .
N2 N 0.3464(3) 0.2392(3) 0.3530(2) 0.0148(6) Uani 1 1 d . . . . .
C4 C 0.3705(3) 0.3574(4) 0.2794(3) 0.0241(8) Uani 1 1 d . . . . .
H4A H 0.3560 0.4435 0.3169 0.029 Uiso 1 1 calc R . . . .
H4B H 0.3121 0.3530 0.2178 0.029 Uiso 1 1 calc R . . . .
N10 N 0.5747(3) 0.2374(3) 0.2914(3) 0.0187(7) Uani 1 1 d . . . . .
C11 C 0.5034(4) 0.3556(5) 0.2410(4) 0.0362(11) Uani 1 1 d . . . . .
H11A H 0.5019 0.3466 0.1633 0.043 Uiso 1 1 calc R . . . .
H11B H 0.5449 0.4419 0.2601 0.043 Uiso 1 1 calc R . . . .
C12 C 0.5101(4) 0.1056(5) 0.2604(4) 0.0360(11) Uani 1 1 d . . . . .
H12A H 0.5526 0.0285 0.2959 0.043 Uiso 1 1 calc R . . . .
H12B H 0.5134 0.0920 0.1832 0.043 Uiso 1 1 calc R . . . .
F2 F 0.7634(2) 0.3514(3) 0.2844(2) 0.0509(8) Uani 1 1 d . . . . .
C3 C 0.4371(4) 0.2482(4) 0.4465(3) 0.0247(9) Uani 1 1 d . . . . .
H3A H 0.4265 0.1685 0.4926 0.030 Uiso 1 1 calc R . . . .
H3B H 0.4194 0.3303 0.4879 0.030 Uiso 1 1 calc R . . . .
C2 C 0.7056(4) 0.2319(4) 0.2547(4) 0.0301(10) Uani 1 1 d . . . . .
H2 H 0.7415 0.1592 0.2178 0.036 Uiso 1 1 calc R . . . .
C5 C 0.5722(4) 0.2535(5) 0.4114(4) 0.0353(12) Uani 1 1 d . . . . .
H5A H 0.6098 0.3411 0.4326 0.042 Uiso 1 1 calc R . . . .
H5B H 0.6204 0.1800 0.4462 0.042 Uiso 1 1 calc R . . . .
O1 O -0.0061(3) 0.2476(3) 0.4680(3) 0.0328(7) Uani 1 1 d . . . . .

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 0.0253(2) 0.0311(2) 0.0311(2) -0.00244(17) -0.01219(18) 0.00220(16)
Br2 0.0253(2) 0.0226(2) 0.0328(2) -0.00751(16) 0.00502(17) -0.00007(15)
Br3 0.0250(2) 0.0247(2) 0.0378(3) 0.00997(17) 0.00577(18) 0.00073(15)
Cu4 0.0144(2) 0.0210(3) 0.0235(3) -0.00058(17) 0.0004(2) -0.00022(16)
C1 0.0202(19) 0.0209(19) 0.034(2) -0.0099(17) 0.0016(16) -0.0027(15)
N2 0.0153(14) 0.0138(14) 0.0153(15) -0.0010(11) -0.0002(12) -0.0011(11)
C4 0.0179(19) 0.0221(19) 0.032(2) 0.0113(17) 0.0018(16) 0.0044(15)
N10 0.0160(15) 0.0212(16) 0.0189(16) -0.0037(12) 0.0013(13) 0.0008(11)
C11 0.026(2) 0.038(3) 0.045(3) 0.021(2) 0.013(2) 0.0090(19)
C12 0.025(2) 0.030(2) 0.054(3) -0.022(2) 0.014(2) -0.0053(18)
F2 0.0269(14) 0.0637(19) 0.0628(19) -0.0238(16) 0.0121(13) -0.0187(13)
C3 0.0164(18) 0.039(2) 0.0187(19) -0.0020(15) -0.0031(16) 0.0007(15)
C2 0.0144(18) 0.039(2) 0.037(2) -0.0133(19) 0.0075(18) -0.0031(16)
C5 0.0166(19) 0.072(4) 0.016(2) -0.0065(19) -0.0060(16) 0.0015(19)
O1 0.0215(15) 0.0296(16) 0.048(2) 0.0020(12) 0.0105(14) 0.0007(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 Cu4 2.4696(7) . ?
Br2 Cu4 2.5060(6) . ?
Br3 Cu4 2.5581(6) . ?
Cu4 N2 2.058(3) . ?
Cu4 O1 2.021(3) . ?
C1 N2 1.489(4) . ?
C1 C12 1.520(5) . ?
N2 C4 1.494(4) . ?
N2 C3 1.485(5) . ?
C4 C11 1.513(5) . ?
N10 C11 1.498(5) . ?
N10 C12 1.493(5) . ?
N10 C2 1.486(5) . ?
N10 C5 1.501(5) . ?
F2 C2 1.355(5) . ?
C3 C5 1.522(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Cu4 Br2 119.72(2) . . ?
Br1 Cu4 Br3 118.46(2) . . ?
Br2 Cu4 Br3 120.69(3) . . ?
N2 Cu4 Br1 95.53(9) . . ?
N2 Cu4 Br2 93.10(8) . . ?
N2 Cu4 Br3 92.00(8) . . ?
O1 Cu4 Br1 90.62(11) . . ?
O1 Cu4 Br2 84.39(8) . . ?
O1 Cu4 Br3 84.47(8) . . ?
O1 Cu4 N2 173.82(14) . . ?
N2 C1 C12 111.8(3) . . ?
C1 N2 Cu4 112.3(2) . . ?
C1 N2 C4 106.8(3) . . ?
C4 N2 Cu4 110.7(2) . . ?
C3 N2 Cu4 110.8(2) . . ?
C3 N2 C1 107.8(3) . . ?
C3 N2 C4 108.2(3) . . ?
N2 C4 C11 111.7(3) . . ?
C11 N10 C5 107.9(3) . . ?
C12 N10 C11 108.9(4) . . ?
C12 N10 C5 108.7(3) . . ?
C2 N10 C11 111.5(3) . . ?
C2 N10 C12 108.6(3) . . ?
C2 N10 C5 111.2(3) . . ?
N10 C11 C4 110.0(3) . . ?
N10 C12 C1 109.8(3) . . ?
N2 C3 C5 111.9(3) . . ?
F2 C2 N10 108.0(3) . . ?
N10 C5 C3 109.6(3) . . ?

_shelx_res_file                  
;
TITL rt in P2(1)/n
CELL 0.71073 10.6622 9.68 12.437 90 92.221 90
ZERR 4 0.0002 0.0002 0.0003 0 0.001 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Br Cu F N O
UNIT 28 52 12 4 4 8 4

L.S. 99
PLAN  10
SIZE 0.11 0.12 0.13
TEMP 23
GRID
fmap 2
acta
MERG 2
OMIT 1 0 1
REM <olex2.extras>
REM <HklSrc "%.\\rt.hkl">
REM </olex2.extras>

WGHT    0.051400    1.221300
FVAR       0.10300
BR1   3    0.065576    0.230141    0.220254    11.00000    0.02533    0.03114 =
         0.03110   -0.00244   -0.01219    0.00220
BR2   3    0.193027    0.474589    0.492040    11.00000    0.02528    0.02258 =
         0.03279   -0.00751    0.00502   -0.00007
BR3   3    0.195326    0.020559    0.510389    11.00000    0.02496    0.02470 =
         0.03783    0.00997    0.00577    0.00073
CU4   4    0.164551    0.244021    0.402775    11.00000    0.01439    0.02098 =
         0.02351   -0.00058    0.00042   -0.00022
C1    1    0.374225    0.110660    0.292722    11.00000    0.02021    0.02086 =
         0.03391   -0.00990    0.00164   -0.00270
AFIX  23
H1A   2    0.319542    0.105716    0.228666    11.00000   -1.20000
H1B   2    0.356916    0.031135    0.337223    11.00000   -1.20000
AFIX   0
N2    6    0.346387    0.239192    0.353023    11.00000    0.01528    0.01379 =
         0.01531   -0.00101   -0.00021   -0.00111
C4    1    0.370461    0.357434    0.279444    11.00000    0.01788    0.02209 =
         0.03227    0.01129    0.00176    0.00440
AFIX  23
H4A   2    0.355955    0.443544    0.316865    11.00000   -1.20000
H4B   2    0.312055    0.352991    0.217775    11.00000   -1.20000
AFIX   0
N10   6    0.574675    0.237365    0.291401    11.00000    0.01601    0.02122 =
         0.01890   -0.00375    0.00133    0.00081
C11   1    0.503390    0.355644    0.241004    11.00000    0.02598    0.03840 =
         0.04505    0.02069    0.01323    0.00904
AFIX  23
H11A  2    0.501887    0.346585    0.163291    11.00000   -1.20000
H11B  2    0.544855    0.441898    0.260110    11.00000   -1.20000
AFIX   0
C12   1    0.510134    0.105554    0.260352    11.00000    0.02517    0.03002 =
         0.05379   -0.02178    0.01414   -0.00533
AFIX  23
H12A  2    0.552580    0.028479    0.295850    11.00000   -1.20000
H12B  2    0.513384    0.092023    0.183232    11.00000   -1.20000
AFIX   0
F2    5    0.763398    0.351391    0.284357    11.00000    0.02689    0.06369 =
         0.06284   -0.02382    0.01215   -0.01871
C3    1    0.437079    0.248154    0.446457    11.00000    0.01636    0.03865 =
         0.01866   -0.00204   -0.00312    0.00072
AFIX  23
H3A   2    0.426521    0.168548    0.492605    11.00000   -1.20000
H3B   2    0.419426    0.330316    0.487880    11.00000   -1.20000
AFIX   0
C2    1    0.705560    0.231883    0.254677    11.00000    0.01442    0.03908 =
         0.03718   -0.01329    0.00747   -0.00314
AFIX  43
H2    2    0.741469    0.159236    0.217814    11.00000   -1.20000
AFIX   0
C5    1    0.572198    0.253519    0.411359    11.00000    0.01664    0.07247 =
         0.01638   -0.00648   -0.00600    0.00149
AFIX  23
H5A   2    0.609844    0.341084    0.432559    11.00000   -1.20000
H5B   2    0.620429    0.180036    0.446200    11.00000   -1.20000
AFIX   0
O1    7   -0.006063    0.247616    0.468024    11.00000    0.02152    0.02955 =
         0.04816    0.00199    0.01048    0.00074
HKLF 4

REM  rt in P2(1)/n
REM R1 =  0.0342 for    2293 Fo > 4sig(Fo)  and  0.0424 for all    2718 data
REM    136 parameters refined using      0 restraints

END

WGHT      0.0514      1.2213

REM Highest difference peak  0.783,  deepest hole -1.320,  1-sigma level  0.217
Q1    1   0.7627  0.1436  0.2947  11.00000  0.05    0.78
Q2    1  -0.0483  0.3268  0.4576  11.00000  0.05    0.68
Q3    1  -0.0513  0.1808  0.4464  11.00000  0.05    0.64
Q4    1   0.2923 -0.0918  0.3571  11.00000  0.05    0.47
Q5    1   0.8474  0.1606  0.1195  11.00000  0.05    0.45
Q6    1   0.4959  0.1573  0.1406  11.00000  0.05    0.43
Q7    1   0.2931  0.2487  0.4932  11.00000  0.05    0.43
Q8    1   0.3728  0.1378  0.6140  11.00000  0.05    0.42
Q9    1   0.7077  0.2272  0.1724  11.00000  0.05    0.41
Q10   1   0.2775  0.3875  0.3797  11.00000  0.05    0.41
;
_shelx_res_checksum              33815
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_FEtdabcoCuBr3H2O
_database_code_depnum_ccdc_archive 'CCDC 2179290'
loop_
_audit_author_name
_audit_author_address
'wan min'
;universitiy
China
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        FET
_chemical_formula_moiety         '0.5(C16 H34 Br6 Cu2 F4 N4 O2)'
_chemical_formula_sum            'C8 H15 Br3 Cu F2 N2 O'
_chemical_formula_weight         496.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   18.5303(7)
_cell_length_b                   9.1847(3)
_cell_length_c                   7.9755(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1357.39(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2734
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.448
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9207
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         3.123
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1353
_reflns_number_total             1636
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.433
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.330
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1636
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0864P)²+8.9595P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1553
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C8-C3
 1.51 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C8) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H3B(0.5) H3A(0.5) H8B(0.5) H8A(0.5) H2C(0.5)
 H2D(0.5)
5.a Rotating group:
 O2(H2A,H2B)
5.b Ternary CH refined with riding coordinates:
 C4(H4)
5.c Secondary CH2 refined with riding coordinates:
 C3(H3B,H3A), C5(H5A,H5B), C8(H8B,H8A), C12(H12A,H12B), C2(H2C,H2D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.13223(6) 0.2500 0.94615(14) 0.0199(3) Uani 1 2 d S T P . .
Br2 Br 0.17206(6) 0.2500 0.64980(13) 0.0422(4) Uani 1 2 d S T P . .
Br3 Br 0.10223(4) 0.01305(8) 1.09394(10) 0.0342(3) Uani 1 1 d . . . . .
N1 N 0.2377(4) 0.2500 1.0287(9) 0.0157(14) Uani 1 2 d S T P . .
O2 O 0.0287(4) 0.2500 0.8668(10) 0.0323(16) Uani 1 2 d S TU P . .
H2A H 0.0058 0.1858 0.7676 0.048 Uiso 0.5 1 d GR . . . .
H2B H -0.0113 0.3466 0.8512 0.048 Uiso 0.5 1 d GR . . . .
N3 N 0.3708(4) 0.2500 1.1321(9) 0.0172(14) Uani 1 2 d S TU P . .
C3 C 0.2415(4) 0.2500 1.2167(11) 0.0224(18) Uani 1 2 d DS T P . .
H3B H 0.2173 0.1644 1.2605 0.027 Uiso 0.5 1 calc R . . . .
H3A H 0.2173 0.3356 1.2605 0.027 Uiso 0.5 1 calc R . . . .
C5 C 0.2770(3) 0.1189(7) 0.9711(9) 0.0237(13) Uani 1 1 d . . . . .
H5A H 0.2752 0.1138 0.8496 0.028 Uiso 1 1 calc R . . . .
H5B H 0.2537 0.0325 1.0155 0.028 Uiso 1 1 calc R . . . .
C8 C 0.3194(4) 0.2500 1.2717(17) 0.064(4) Uani 1 2 d DS TU P . .
H8B H 0.3281 0.3353 1.3406 0.077 Uiso 0.5 1 calc R . . . .
H8A H 0.3281 0.1647 1.3406 0.077 Uiso 0.5 1 calc R . . . .
C12 C 0.3551(5) 0.1230(12) 1.0285(17) 0.072(3) Uani 1 1 d . U . . .
H12A H 0.3656 0.0354 1.0920 0.086 Uiso 1 1 calc R . . . .
H12B H 0.3864 0.1240 0.9310 0.086 Uiso 1 1 calc R . . . .
C2 C 0.4459(5) 0.2500 1.2005(13) 0.027(2) Uani 1 2 d S T P . .
H2C H 0.4516 0.1649 1.2713 0.033 Uiso 0.5 1 calc R . . . .
H2D H 0.4516 0.3351 1.2713 0.033 Uiso 0.5 1 calc R . . . .
C4 C 0.5058(6) 0.2500 1.0728(16) 0.044(3) Uani 1 2 d S TU P . .
H4 H 0.5479 0.2500 1.1469 0.053 Uiso 1 2 calc RS T P . .
F5 F 0.5064(6) 0.0868(13) 1.0122(17) 0.145(4) Uani 1 1 d . 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
Cu1 0.0167(5) 0.0213(6) 0.0218(5) 0.000 -0.0024(4) 0.000
Br2 0.0295(5) 0.0787(9) 0.0184(5) 0.000 -0.0038(4) 0.000
Br3 0.0262(4) 0.0277(4) 0.0486(5) 0.0120(3) -0.0072(3) -0.0087(3)
N1 0.016(3) 0.015(3) 0.016(3) 0.000 -0.001(3) 0.000
O2 0.022(3) 0.034(4) 0.041(4) 0.000 -0.010(3) 0.000
N3 0.015(3) 0.017(3) 0.020(3) 0.000 -0.001(3) 0.000
C3 0.017(4) 0.037(5) 0.013(4) 0.000 0.000(3) 0.000
C5 0.024(3) 0.014(3) 0.033(4) -0.008(3) -0.004(3) 0.006(2)
C8 0.036(6) 0.118(9) 0.037(6) 0.000 -0.001(5) 0.000
C12 0.042(4) 0.067(6) 0.108(7) -0.055(5) -0.027(5) 0.023(4)
C2 0.019(4) 0.031(5) 0.033(5) 0.000 -0.005(4) 0.000
C4 0.021(4) 0.062(7) 0.049(6) 0.000 0.001(4) 0.000
F5 0.134(6) 0.132(7) 0.167(7) -0.036(6) 0.005(6) 0.007(6)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Br2 2.4761(15) . ?
Cu1 Br3 2.5367(9) . ?
Cu1 Br3 2.5367(9) 8_565 ?
Cu1 N1 2.062(7) . ?
Cu1 O2 2.021(7) . ?
N1 C3 1.501(11) . ?
N1 C5 1.480(7) . ?
N1 C5 1.480(7) 8_565 ?
N3 C8 1.465(15) . ?
N3 C12 1.458(10) . ?
N3 C12 1.458(10) 8_565 ?
N3 C2 1.496(11) . ?
C3 C8 1.509(2) . ?
C5 C12 1.520(10) . ?
C2 C4 1.505(15) . ?
C4 F5 1.575(12) 8_565 ?
C4 F5 1.575(12) . ?
F5 F5 1.62(2) 5_657 ?

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
Br2 Cu1 Br3 120.59(3) . 8_565 ?
Br2 Cu1 Br3 120.59(3) . . ?
Br3 Cu1 Br3 118.17(6) . 8_565 ?
N1 Cu1 Br2 91.3(2) . . ?
N1 Cu1 Br3 93.40(10) . 8_565 ?
N1 Cu1 Br3 93.40(10) . . ?
O2 Cu1 Br2 89.1(2) . . ?
O2 Cu1 Br3 86.41(12) . 8_565 ?
O2 Cu1 Br3 86.41(12) . . ?
O2 Cu1 N1 179.6(3) . . ?
C3 N1 Cu1 111.3(5) . . ?
C5 N1 Cu1 111.5(4) . . ?
C5 N1 Cu1 111.5(4) 8_565 . ?
C5 N1 C3 106.7(4) . . ?
C5 N1 C3 106.7(4) 8_565 . ?
C5 N1 C5 108.9(7) . 8_565 ?
C8 N3 C2 109.1(7) . . ?
C12 N3 C8 107.5(7) . . ?
C12 N3 C8 107.5(7) 8_565 . ?
C12 N3 C12 106.2(12) 8_565 . ?
C12 N3 C2 113.1(5) 8_565 . ?
C12 N3 C2 113.1(5) . . ?
N1 C3 C8 109.6(8) . . ?
N1 C5 C12 110.8(6) . . ?
N3 C8 C3 113.6(9) . . ?
N3 C12 C5 112.3(7) . . ?
N3 C2 C4 116.0(8) . . ?
C2 C4 F5 102.3(6) . 8_565 ?
C2 C4 F5 102.3(6) . . ?
F5 C4 F5 144.2(14) 8_565 . ?
C4 F5 F5 166.0(14) . 5_657 ?

_shelx_res_file                  
;
TITL 1 in Pnma
CELL 0.71073 18.5303 9.1847 7.9755 90 90 90
ZERR 4 0.0007 0.0003 0.0003 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,0.5-Z
SYMM -X,0.5+Y,-Z
SFAC C H Br Cu F N O
UNIT 32 60 12 4 8 8 4
DFIX 1.51 0.002 C8 C3
ISOR O2
ISOR 0.01 0.02 C8 C12 N3 F5 C4

L.S. 20
PLAN  20
TEMP 23
GRID
BOND
fmap 2
ACTA
MERG 2
OMIT 1 0 1
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.086400    8.959499
FVAR       0.09530
CU1   4    0.132234    0.250000    0.946150    10.50000    0.01671    0.02133 =
         0.02181    0.00000   -0.00242    0.00000
BR2   3    0.172059    0.250000    0.649801    10.50000    0.02946    0.07870 =
         0.01837    0.00000   -0.00379    0.00000
BR3   3    0.102230    0.013053    1.093942    11.00000    0.02621    0.02771 =
         0.04863    0.01200   -0.00722   -0.00874
N1    6    0.237710    0.250000    1.028722    10.50000    0.01619    0.01468 =
         0.01617    0.00000   -0.00069    0.00000
O2    7    0.028654    0.250000    0.866797    10.50000    0.02157    0.03390 =
         0.04148    0.00000   -0.01007    0.00000
AFIX   7
H2A   2    0.005821    0.185757    0.767591    10.50000   -1.50000
H2B   2   -0.011281    0.346564    0.851153    10.50000   -1.50000
AFIX   0
N3    6    0.370772    0.250000    1.132076    10.50000    0.01465    0.01670 =
         0.02012    0.00000   -0.00065    0.00000
C3    1    0.241490    0.250000    1.216669    10.50000    0.01693    0.03706 =
         0.01335    0.00000   -0.00027    0.00000
AFIX  23
H3B   2    0.217272    0.164439    1.260454    10.50000   -1.20000
H3A   2    0.217272    0.335561    1.260455    10.50000   -1.20000
AFIX   0
C5    1    0.276962    0.118922    0.971054    11.00000    0.02382    0.01400 =
         0.03337   -0.00818   -0.00436    0.00566
AFIX  23
H5A   2    0.275242    0.113791    0.849641    11.00000   -1.20000
H5B   2    0.253699    0.032526    1.015455    11.00000   -1.20000
AFIX   0
C8    1    0.319433    0.250000    1.271686    10.50000    0.03642    0.11773 =
         0.03736    0.00000   -0.00076    0.00000
AFIX  23
H8B   2    0.328097    0.335277    1.340551    10.50000   -1.20000
H8A   2    0.328097    0.164723    1.340551    10.50000   -1.20000
AFIX   0
C12   1    0.355136    0.123005    1.028536    11.00000    0.04175    0.06665 =
         0.10756   -0.05548   -0.02717    0.02292
AFIX  23
H12A  2    0.365617    0.035442    1.092021    11.00000   -1.20000
H12B  2    0.386411    0.124001    0.931015    11.00000   -1.20000
AFIX   0
C2    1    0.445936    0.250000    1.200547    10.50000    0.01856    0.03109 =
         0.03283    0.00000   -0.00464    0.00000
AFIX  23
H2C   2    0.451630    0.164889    1.271328    10.50000   -1.20000
H2D   2    0.451630    0.335111    1.271328    10.50000   -1.20000
AFIX   0
C4    1    0.505751    0.250000    1.072835    10.50000    0.02055    0.06243 =
         0.04883    0.00000    0.00101    0.00000
AFIX  13
H4    2    0.547942    0.249999    1.146926    10.50000   -1.20000
AFIX   0
F5    5    0.506366    0.086764    1.012168    11.00000    0.13433    0.13241 =
         0.16734   -0.03607    0.00479    0.00742
HKLF 4

REM  1 in Pnma
REM R1 =  0.0578 for    1353 Fo > 4sig(Fo)  and  0.0698 for all    1636 data
REM     92 parameters refined using     37 restraints

END

WGHT      0.0865      8.9650

REM Highest difference peak  1.433,  deepest hole -1.628,  1-sigma level  0.330
Q1    1   0.3173  0.1793  1.2720  11.00000  0.05    1.43
Q2    1   0.3480  0.0944  1.0990  11.00000  0.05    1.18
Q3    1   0.3581  0.1560  0.9660  11.00000  0.05    1.03
Q4    1   0.2819  0.1406  1.3794  11.00000  0.05    0.74
Q5    1   0.1540  0.1900  0.6833  11.00000  0.05    0.72
Q6    1   0.3985  0.0708  1.0258  11.00000  0.05    0.71
Q7    1   0.0058  0.3469  0.9014  11.00000  0.05    0.69
Q8    1   0.5928  0.1547  1.0561  11.00000  0.05    0.66
Q9    1   0.2310  0.1463  0.7943  11.00000  0.05    0.65
Q10   1   0.4856  0.0863  1.3819  11.00000  0.05    0.64
Q11   1   0.5579  0.2500  1.1107  10.50000  0.05    0.63
Q12   1   0.5062  0.1244  1.2878  11.00000  0.05    0.63
Q13   1  -0.0385  0.1483  0.7110  11.00000  0.05    0.60
Q14   1   0.3848  0.2014  0.8797  11.00000  0.05    0.59
Q15   1   0.3203  0.2500  1.3793  10.50000  0.05    0.58
Q16   1   0.5932  0.2500  1.0987  10.50000  0.05    0.57
Q17   1  -0.0485  0.1490  0.6656  11.00000  0.05    0.57
Q18   1  -0.0401  0.2500  0.7174  10.50000  0.05    0.57
Q19   1   0.2585  0.2500  1.4103  10.50000  0.05    0.56
Q20   1   0.2652  0.2500  1.2757  10.50000  0.05    0.56
;
_shelx_res_checksum              44553
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT241_FEtdabcoCuBr3H2O    
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C12 Check 
RESPONSE:Correct atom types.
;
# end Validation Reply Form
