# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ba68
_database_code_depnum_ccdc_archive 'CCDC 1814021'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_audit_creation_date             2018-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H40 Cu2 I2 N10'
_chemical_formula_sum            'C30 H40 Cu2 I2 N10'
_chemical_formula_weight         921.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 N8Cu1'
_chemical_oxdiff_usercomment     'BA68 colourless block in oil at 130K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   15.8546(3)
_cell_length_b                   11.2212(2)
_cell_length_c                   19.1473(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.305(2)
_cell_angle_gamma                90
_cell_volume                     3400.79(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8518
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      75.4880
_cell_measurement_theta_min      3.6970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         75.712
_diffrn_reflns_theta_min         3.521
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3309
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  30.00   1.00    5.00    --  -41.95  38.00-180.00   92
  2  ω     14.00  48.00   1.00    5.00    --   41.95-125.00   0.00   34
  3  ω     29.00 106.00   1.00   10.00    --  109.44 -95.00  60.00   77
  4  ω     28.00  78.00   1.00   10.00    --  109.44 -95.00 150.00   50
  5  ω     90.00 148.00   1.00   10.00    --  109.44  30.00 120.00   58
  6  ω     84.00 134.00   1.00   10.00    --  109.44 125.00  90.00   50
  7  ω     85.00 131.00   1.00   10.00    --  109.44 125.00 -30.00   46
  8  ω     80.00 154.00   1.00   10.00    --  109.44 125.00 -60.00   74
  9  ω     38.00 126.00   1.00   10.00    --  109.44 -45.00 -90.00   88
 10  ω   -115.00 -12.00   1.00    5.00    --  -41.95 -77.00  30.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0034949000
_diffrn_orient_matrix_UB_12      -0.0597944000
_diffrn_orient_matrix_UB_13      0.0724924000
_diffrn_orient_matrix_UB_21      -0.0549437000
_diffrn_orient_matrix_UB_22      0.1007551000
_diffrn_orient_matrix_UB_23      0.0278834000
_diffrn_orient_matrix_UB_31      -0.0802042000
_diffrn_orient_matrix_UB_32      -0.0716745000
_diffrn_orient_matrix_UB_33      -0.0215227000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6117
_reflns_number_total             6858
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.568
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²+23.4770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1429
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00R(H00C,H00D), C00V(H00E,H00F), C00Z(H00L,H00N)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00M(H00M), C00S(H00S), C00T(H00T), C00W(H00W),
 C011(H011), C013(H013)
2.c Idealised Me refined as rotating group:
 C00Y(H00G,H00H,H00I), C010(H01A,H01B,H01C), C012(H01D,H01E,H01F), C014(H01G,
 H01H,H01I), C015(H01J,H01K,H01L), C016(H01M,H01N,H01O), C017(H01P,H01Q,H01R),
 C018(H01S,H01T,H01U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I01 I 0.40670(2) 1.24395(3) 0.56925(2) 0.02065(12) Uani 1 1 d . . . . .
I02 I 0.59219(3) -0.15401(3) 0.94408(2) 0.02228(12) Uani 1 1 d . . . . .
Cu03 Cu 0.46386(5) 1.05116(8) 0.61755(4) 0.01678(19) Uani 1 1 d . . . . .
Cu04 Cu 0.53409(5) 0.03973(8) 0.89573(5) 0.0185(2) Uani 1 1 d . . . . .
N005 N 0.4342(3) 0.7914(4) 0.5982(3) 0.0158(9) Uani 1 1 d . . . . .
N006 N 0.6045(3) 0.1887(4) 0.8991(2) 0.0152(9) Uani 1 1 d . . . . .
N007 N 0.3933(3) 0.1350(4) 0.8040(2) 0.0133(9) Uani 1 1 d . . . . .
N008 N 0.5700(3) 0.2994(4) 0.9069(2) 0.0135(9) Uani 1 1 d . . . . .
N009 N 0.4502(3) 0.3316(4) 0.8207(2) 0.0136(9) Uani 1 1 d . . . . .
N00A N 0.3980(3) 0.8994(4) 0.6113(3) 0.0165(9) Uani 1 1 d . . . . .
N00B N 0.4188(3) 0.0445(4) 0.8482(2) 0.0157(9) Uani 1 1 d . . . . .
N00C N 0.5490(3) 0.7577(4) 0.6881(3) 0.0158(10) Uani 1 1 d . . . . .
N00D N 0.6061(3) 0.9532(4) 0.7063(2) 0.0150(9) Uani 1 1 d . . . . .
N00E N 0.5805(3) 1.0429(4) 0.6617(2) 0.0152(9) Uani 1 1 d . . . . .
C00F C 0.3150(4) 0.8832(6) 0.5978(3) 0.0179(11) Uani 1 1 d . . . . .
C00G C 0.5223(3) 0.6517(5) 0.7205(3) 0.0138(11) Uani 1 1 d . . . . .
C00H C 0.4758(4) 0.4380(5) 0.7869(3) 0.0135(11) Uani 1 1 d . . . . .
C00I C 0.3478(4) -0.0161(5) 0.8603(3) 0.0160(11) Uani 1 1 d . . . . .
C00J C 0.4509(4) 0.5481(5) 0.8117(3) 0.0187(12) Uani 1 1 d . . . . .
H00J H 0.418578 0.551177 0.850682 0.022 Uiso 1 1 calc R . . . .
C00K C 0.5465(4) 0.5408(6) 0.6956(3) 0.0190(12) Uani 1 1 d . . . . .
H00K H 0.578496 0.537338 0.656452 0.023 Uiso 1 1 calc R . . . .
C00L C 0.3081(4) 0.1333(5) 0.7886(3) 0.0182(11) Uani 1 1 d . . . . .
C00M C 0.4732(4) 0.6537(5) 0.7797(3) 0.0158(11) Uani 1 1 d . . . . .
H00M H 0.455686 0.726193 0.797334 0.019 Uiso 1 1 calc R . . . .
C00N C 0.6881(4) 0.2036(5) 0.9098(3) 0.0179(11) Uani 1 1 d . . . . .
C00O C 0.6509(4) 1.1020(5) 0.6488(3) 0.0177(11) Uani 1 1 d . . . . .
C00P C 0.4787(4) 0.3183(5) 0.8937(3) 0.0151(11) Uani 1 1 d . . . . .
H00A H 0.449053 0.251394 0.913006 0.018 Uiso 1 1 calc R . . . .
H00B H 0.462686 0.389188 0.918764 0.018 Uiso 1 1 calc R . . . .
C00Q C 0.3746(4) 0.7095(6) 0.5775(3) 0.0206(12) Uani 1 1 d . . . . .
C00R C 0.5248(4) 0.7727(5) 0.6141(3) 0.0143(11) Uani 1 1 d . . . . .
H00C H 0.542266 0.702427 0.589146 0.017 Uiso 1 1 calc R . . . .
H00D H 0.555361 0.840199 0.596508 0.017 Uiso 1 1 calc R . . . .
C00S C 0.2793(4) 0.0354(6) 0.8233(3) 0.0193(12) Uani 1 1 d . . . . .
H00S H 0.223808 0.008380 0.822111 0.023 Uiso 1 1 calc R . . . .
C00T C 0.7211(4) 1.0512(5) 0.6859(3) 0.0200(12) Uani 1 1 d . . . . .
H00T H 0.776763 1.077683 0.686604 0.024 Uiso 1 1 calc R . . . .
C00U C 0.6309(4) 0.3822(6) 0.9228(3) 0.0212(12) Uani 1 1 d . . . . .
C00V C 0.4530(4) 0.2223(5) 0.7794(3) 0.0157(11) Uani 1 1 d . . . . .
H00E H 0.439027 0.240233 0.730548 0.019 Uiso 1 1 calc R . . . .
H00F H 0.509622 0.189347 0.783246 0.019 Uiso 1 1 calc R . . . .
C00W C 0.2978(4) 0.7671(6) 0.5772(3) 0.0229(13) Uani 1 1 d . . . . .
H00W H 0.245001 0.734411 0.565392 0.028 Uiso 1 1 calc R . . . .
C00X C 0.6912(4) 0.9547(6) 0.7207(3) 0.0206(12) Uani 1 1 d . . . . .
C00Y C 0.3491(4) -0.1202(6) 0.9087(3) 0.0210(12) Uani 1 1 d . . . . .
H00G H 0.386474 -0.180109 0.892377 0.031 Uiso 1 1 calc GR . . . .
H00H H 0.293184 -0.152437 0.910132 0.031 Uiso 1 1 calc GR . . . .
H00I H 0.368612 -0.094984 0.954744 0.031 Uiso 1 1 calc GR . . . .
C00Z C 0.5466(4) 0.8654(5) 0.7299(3) 0.0165(11) Uani 1 1 d . . . . .
H00L H 0.560423 0.846295 0.778574 0.020 Uiso 1 1 calc R . . . .
H00N H 0.489958 0.898500 0.726274 0.020 Uiso 1 1 calc R . . . .
C010 C 0.3952(4) 0.5854(6) 0.5554(4) 0.0286(15) Uani 1 1 d . . . . .
H01A H 0.433729 0.588423 0.518545 0.043 Uiso 1 1 calc GR . . . .
H01B H 0.344246 0.545633 0.538824 0.043 Uiso 1 1 calc GR . . . .
H01C H 0.420686 0.542563 0.594504 0.043 Uiso 1 1 calc GR . . . .
C011 C 0.5241(4) 0.4349(5) 0.7278(3) 0.0157(11) Uani 1 1 d . . . . .
H011 H 0.541257 0.362221 0.710097 0.019 Uiso 1 1 calc R . . . .
C012 C 0.6135(4) 0.5103(6) 0.9356(4) 0.0264(14) Uani 1 1 d . . . . .
H01D H 0.590675 0.546491 0.893184 0.040 Uiso 1 1 calc GR . . . .
H01E H 0.665015 0.549806 0.950798 0.040 Uiso 1 1 calc GR . . . .
H01F H 0.573443 0.517366 0.971159 0.040 Uiso 1 1 calc GR . . . .
C013 C 0.7069(4) 0.3210(6) 0.9257(3) 0.0217(12) Uani 1 1 d . . . . .
H013 H 0.760213 0.352921 0.936251 0.026 Uiso 1 1 calc R . . . .
C014 C 0.6501(4) 1.2049(6) 0.5989(3) 0.0240(13) Uani 1 1 d . . . . .
H01G H 0.625284 1.180240 0.554248 0.036 Uiso 1 1 calc GR . . . .
H01H H 0.706914 1.231398 0.593516 0.036 Uiso 1 1 calc GR . . . .
H01I H 0.617528 1.268918 0.616818 0.036 Uiso 1 1 calc GR . . . .
C015 C 0.2647(4) 0.2251(6) 0.7443(3) 0.0233(13) Uani 1 1 d . . . . .
H01J H 0.270684 0.301396 0.766804 0.035 Uiso 1 1 calc GR . . . .
H01K H 0.205870 0.205574 0.737648 0.035 Uiso 1 1 calc GR . . . .
H01L H 0.289481 0.228046 0.699774 0.035 Uiso 1 1 calc GR . . . .
C016 C 0.7485(4) 0.1024(6) 0.9042(4) 0.0249(13) Uani 1 1 d . . . . .
H01M H 0.721774 0.029702 0.917609 0.037 Uiso 1 1 calc GR . . . .
H01N H 0.797689 0.116440 0.934692 0.037 Uiso 1 1 calc GR . . . .
H01O H 0.764716 0.095798 0.856867 0.037 Uiso 1 1 calc GR . . . .
C017 C 0.7353(4) 0.8621(6) 0.7648(4) 0.0262(14) Uani 1 1 d . . . . .
H01P H 0.707683 0.853717 0.807891 0.039 Uiso 1 1 calc GR . . . .
H01Q H 0.793001 0.885479 0.774782 0.039 Uiso 1 1 calc GR . . . .
H01R H 0.733689 0.787462 0.740331 0.039 Uiso 1 1 calc GR . . . .
C018 C 0.2540(4) 0.9830(6) 0.6077(4) 0.0270(14) Uani 1 1 d . . . . .
H01S H 0.248728 0.996234 0.656817 0.040 Uiso 1 1 calc GR . . . .
H01T H 0.199802 0.962353 0.586119 0.040 Uiso 1 1 calc GR . . . .
H01U H 0.274354 1.054179 0.586616 0.040 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I01 Cu03 2.5019(9) . ?
I02 Cu04 2.5167(9) . ?
Cu03 N00A 1.998(5) . ?
Cu03 N00E 1.991(5) . ?
Cu04 N006 2.009(5) . ?
Cu04 N00B 1.995(5) . ?
N005 N00A 1.370(7) . ?
N005 C00Q 1.361(8) . ?
N005 C00R 1.466(7) . ?
N006 N008 1.369(7) . ?
N006 C00N 1.341(8) . ?
N007 N00B 1.369(6) . ?
N007 C00L 1.367(8) . ?
N007 C00V 1.458(7) . ?
N008 C00P 1.471(7) . ?
N008 C00U 1.361(8) . ?
N009 C00H 1.427(7) . ?
N009 C00P 1.452(7) . ?
N009 C00V 1.462(7) . ?
N00A C00F 1.339(8) . ?
N00B C00I 1.346(7) . ?
N00C C00G 1.417(7) . ?
N00C C00R 1.457(7) . ?
N00C C00Z 1.450(7) . ?
N00D N00E 1.366(6) . ?
N00D C00X 1.362(8) . ?
N00D C00Z 1.453(7) . ?
N00E C00O 1.333(8) . ?
C00F C00W 1.384(9) . ?
C00F C018 1.499(9) . ?
C00G C00K 1.395(8) . ?
C00G C00M 1.410(7) . ?
C00H C00J 1.389(8) . ?
C00H C011 1.404(8) . ?
C00I C00S 1.387(8) . ?
C00I C00Y 1.490(8) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.390(8) . ?
C00K H00K 0.9300 . ?
C00K C011 1.393(8) . ?
C00L C00S 1.375(9) . ?
C00L C015 1.478(8) . ?
C00M H00M 0.9300 . ?
C00N C013 1.381(9) . ?
C00N C016 1.492(8) . ?
C00O C00T 1.407(9) . ?
C00O C014 1.498(8) . ?
C00P H00A 0.9700 . ?
C00P H00B 0.9700 . ?
C00Q C00W 1.378(10) . ?
C00Q C010 1.497(9) . ?
C00R H00C 0.9700 . ?
C00R H00D 0.9700 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00X 1.371(9) . ?
C00U C012 1.487(9) . ?
C00U C013 1.385(9) . ?
C00V H00E 0.9700 . ?
C00V H00F 0.9700 . ?
C00W H00W 0.9300 . ?
C00X C017 1.488(9) . ?
C00Y H00G 0.9600 . ?
C00Y H00H 0.9600 . ?
C00Y H00I 0.9600 . ?
C00Z H00L 0.9700 . ?
C00Z H00N 0.9700 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H011 0.9300 . ?
C012 H01D 0.9600 . ?
C012 H01E 0.9600 . ?
C012 H01F 0.9600 . ?
C013 H013 0.9300 . ?
C014 H01G 0.9600 . ?
C014 H01H 0.9600 . ?
C014 H01I 0.9600 . ?
C015 H01J 0.9600 . ?
C015 H01K 0.9600 . ?
C015 H01L 0.9600 . ?
C016 H01M 0.9600 . ?
C016 H01N 0.9600 . ?
C016 H01O 0.9600 . ?
C017 H01P 0.9600 . ?
C017 H01Q 0.9600 . ?
C017 H01R 0.9600 . ?
C018 H01S 0.9600 . ?
C018 H01T 0.9600 . ?
C018 H01U 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
N00A Cu03 I01 122.54(15) . . ?
N00E Cu03 I01 120.34(14) . . ?
N00E Cu03 N00A 117.1(2) . . ?
N006 Cu04 I02 121.07(14) . . ?
N00B Cu04 I02 119.80(14) . . ?
N00B Cu04 N006 119.03(19) . . ?
N00A N005 C00R 120.4(4) . . ?
C00Q N005 N00A 111.0(5) . . ?
C00Q N005 C00R 128.2(5) . . ?
N008 N006 Cu04 122.3(4) . . ?
C00N N006 Cu04 130.7(4) . . ?
C00N N006 N008 105.5(5) . . ?
N00B N007 C00V 121.7(5) . . ?
C00L N007 N00B 112.0(5) . . ?
C00L N007 C00V 126.3(5) . . ?
N006 N008 C00P 120.5(4) . . ?
C00U N008 N006 111.2(5) . . ?
C00U N008 C00P 128.2(5) . . ?
C00H N009 C00P 116.2(4) . . ?
C00H N009 C00V 116.0(4) . . ?
C00P N009 C00V 114.6(4) . . ?
N005 N00A Cu03 122.8(4) . . ?
C00F N00A Cu03 129.2(4) . . ?
C00F N00A N005 105.2(5) . . ?
N007 N00B Cu04 122.1(4) . . ?
C00I N00B Cu04 131.4(4) . . ?
C00I N00B N007 105.2(5) . . ?
C00G N00C C00R 117.0(4) . . ?
C00G N00C C00Z 116.2(5) . . ?
C00Z N00C C00R 115.2(4) . . ?
N00E N00D C00Z 121.3(5) . . ?
C00X N00D N00E 111.8(5) . . ?
C00X N00D C00Z 126.8(5) . . ?
N00D N00E Cu03 122.3(4) . . ?
C00O N00E Cu03 131.7(4) . . ?
C00O N00E N00D 105.2(5) . . ?
N00A C00F C00W 111.0(6) . . ?
N00A C00F C018 120.5(6) . . ?
C00W C00F C018 128.5(6) . . ?
C00K C00G N00C 120.3(5) . . ?
C00K C00G C00M 117.6(5) . . ?
C00M C00G N00C 122.0(5) . . ?
C00J C00H N009 119.7(5) . . ?
C00J C00H C011 118.5(5) . . ?
C011 C00H N009 121.9(5) . . ?
N00B C00I C00S 109.8(5) . . ?
N00B C00I C00Y 121.3(5) . . ?
C00S C00I C00Y 128.8(5) . . ?
C00H C00J H00J 119.2 . . ?
C00H C00J C00M 121.5(5) . . ?
C00M C00J H00J 119.2 . . ?
C00G C00K H00K 119.1 . . ?
C011 C00K C00G 121.8(5) . . ?
C011 C00K H00K 119.1 . . ?
N007 C00L C00S 105.0(5) . . ?
N007 C00L C015 122.3(5) . . ?
C00S C00L C015 132.7(6) . . ?
C00G C00M H00M 119.8 . . ?
C00J C00M C00G 120.5(5) . . ?
C00J C00M H00M 119.8 . . ?
N006 C00N C013 110.5(5) . . ?
N006 C00N C016 121.8(5) . . ?
C013 C00N C016 127.7(6) . . ?
N00E C00O C00T 110.6(5) . . ?
N00E C00O C014 121.7(5) . . ?
C00T C00O C014 127.7(5) . . ?
N008 C00P H00A 108.4 . . ?
N008 C00P H00B 108.4 . . ?
N009 C00P N008 115.4(5) . . ?
N009 C00P H00A 108.4 . . ?
N009 C00P H00B 108.4 . . ?
H00A C00P H00B 107.5 . . ?
N005 C00Q C00W 106.5(5) . . ?
N005 C00Q C010 123.5(6) . . ?
C00W C00Q C010 129.9(6) . . ?
N005 C00R H00C 108.6 . . ?
N005 C00R H00D 108.6 . . ?
N00C C00R N005 114.7(5) . . ?
N00C C00R H00C 108.6 . . ?
N00C C00R H00D 108.6 . . ?
H00C C00R H00D 107.6 . . ?
C00I C00S H00S 126.0 . . ?
C00L C00S C00I 107.9(5) . . ?
C00L C00S H00S 126.0 . . ?
C00O C00T H00T 126.9 . . ?
C00X C00T C00O 106.2(5) . . ?
C00X C00T H00T 126.9 . . ?
N008 C00U C012 124.1(6) . . ?
N008 C00U C013 105.9(5) . . ?
C013 C00U C012 129.9(6) . . ?
N007 C00V N009 110.5(4) . . ?
N007 C00V H00E 109.6 . . ?
N007 C00V H00F 109.6 . . ?
N009 C00V H00E 109.6 . . ?
N009 C00V H00F 109.6 . . ?
H00E C00V H00F 108.1 . . ?
C00F C00W H00W 126.8 . . ?
C00Q C00W C00F 106.3(5) . . ?
C00Q C00W H00W 126.8 . . ?
N00D C00X C00T 106.2(5) . . ?
N00D C00X C017 122.3(6) . . ?
C00T C00X C017 131.5(6) . . ?
C00I C00Y H00G 109.5 . . ?
C00I C00Y H00H 109.5 . . ?
C00I C00Y H00I 109.5 . . ?
H00G C00Y H00H 109.5 . . ?
H00G C00Y H00I 109.5 . . ?
H00H C00Y H00I 109.5 . . ?
N00C C00Z N00D 110.8(5) . . ?
N00C C00Z H00L 109.5 . . ?
N00C C00Z H00N 109.5 . . ?
N00D C00Z H00L 109.5 . . ?
N00D C00Z H00N 109.5 . . ?
H00L C00Z H00N 108.1 . . ?
C00Q C010 H01A 109.5 . . ?
C00Q C010 H01B 109.5 . . ?
C00Q C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00H C011 H011 120.0 . . ?
C00K C011 C00H 120.1(5) . . ?
C00K C011 H011 120.0 . . ?
C00U C012 H01D 109.5 . . ?
C00U C012 H01E 109.5 . . ?
C00U C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00N C013 C00U 106.8(6) . . ?
C00N C013 H013 126.6 . . ?
C00U C013 H013 126.6 . . ?
C00O C014 H01G 109.5 . . ?
C00O C014 H01H 109.5 . . ?
C00O C014 H01I 109.5 . . ?
H01G C014 H01H 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C00L C015 H01J 109.5 . . ?
C00L C015 H01K 109.5 . . ?
C00L C015 H01L 109.5 . . ?
H01J C015 H01K 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C00N C016 H01M 109.5 . . ?
C00N C016 H01N 109.5 . . ?
C00N C016 H01O 109.5 . . ?
H01M C016 H01N 109.5 . . ?
H01M C016 H01O 109.5 . . ?
H01N C016 H01O 109.5 . . ?
C00X C017 H01P 109.5 . . ?
C00X C017 H01Q 109.5 . . ?
C00X C017 H01R 109.5 . . ?
H01P C017 H01Q 109.5 . . ?
H01P C017 H01R 109.5 . . ?
H01Q C017 H01R 109.5 . . ?
C00F C018 H01S 109.5 . . ?
C00F C018 H01T 109.5 . . ?
C00F C018 H01U 109.5 . . ?
H01S C018 H01T 109.5 . . ?
H01S C018 H01U 109.5 . . ?
H01T C018 H01U 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 14.581
_oxdiff_exptl_absorpt_empirical_full_min 0.300
####################################################################### 
# 
# 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_wo009
_database_code_depnum_ccdc_archive 'CCDC 1826591'
# end Validation Reply Form

_audit_update_record             
;
2018-02-28 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wo009               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: These reflections have not been collected or have been omitted
during the scaling process because of (partial) hiding by the beamstop.
;

_chemical_name_common            AB96
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.494 #?# in millimeters
_exptl_crystal_size_mid          0.074 #?# in millimeters
_exptl_crystal_size_min          0.049 #?# in millimeters
_exptl_crystal_density_method    ?
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
 ?
;
_audit_creation_date             2018-01-31 #?# style: 18-Aug-1998

_diffrn_ambient_temperature      173(2) #?# in K
_diffrn_source_type              'Spellman generator'
_diffrn_source_power             2.00_kW #?# in kW
_diffrn_source_voltage           50_kV #?# in kV
_diffrn_source_current           40_mA #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  22.00   1.00   20.00    --  -22.51 -99.00  30.00   47
  2  ω   -102.00 -34.00   1.00   20.00    --  -22.51-179.00 120.00   68
  3  ω     -7.00  97.00   1.00   20.00    --   23.76  38.00  60.00  104
;
_diffrn_detector_area_resol_mean 15.9809

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      -0.0085423000
_diffrn_orient_matrix_UB_12      -0.0629889000
_diffrn_orient_matrix_UB_13      -0.0091715000
_diffrn_orient_matrix_UB_21      -0.0167101000
_diffrn_orient_matrix_UB_22      0.0215149000
_diffrn_orient_matrix_UB_23      -0.0272180000
_diffrn_orient_matrix_UB_31      0.0845836000
_diffrn_orient_matrix_UB_32      -0.0020758000
_diffrn_orient_matrix_UB_33      -0.0041993000

_cell_length_a                   8.2130(7)
_cell_length_b                   10.6509(7)
_cell_length_c                   24.483(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.124(7)
_cell_angle_gamma                90
_cell_volume                     2136.1(3)
_cell_measurement_temperature    173(2) #?# in K
_cell_measurement_reflns_used    1459
_cell_measurement_theta_min      4.5470
_cell_measurement_theta_max      28.1500
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83956
_exptl_absorpt_correction_T_max  1.00000
_shelx_estimated_absorpt_T_min   0.401
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_reflns_number            7873 #xl
_diffrn_reflns_av_R_equivalents  0.0376 #xl
_diffrn_reflns_av_unetI/netI     0.0664 #xl
_diffrn_reflns_limit_h_min       -10 #xl
_diffrn_reflns_limit_h_max       10 #xl
_diffrn_reflns_limit_k_min       -5 #xl
_diffrn_reflns_limit_k_max       13 #xl
_diffrn_reflns_limit_l_min       -30 #xl
_diffrn_reflns_limit_l_max       30 #xl
_diffrn_reflns_theta_min         4.175 #xl
_diffrn_reflns_theta_max         26.369 #xl
_diffrn_measured_fraction_theta_max 0.995 #xl
_diffrn_reflns_theta_full        25.240 #xl
_diffrn_measured_fraction_theta_full 0.995 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.995 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.995 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.995 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.995 #xl

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n' #?# style: 'P 21/c' 'R -3 m'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_reflns_number_total             4363 #xl
_reflns_number_gt                3119 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+0.7260P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr #?# mixed --> _refine_special_details
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         4363 #xl
_refine_ls_number_parameters     259 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0765 #xl
_refine_ls_R_factor_gt           0.0472 #xl
_refine_ls_wR_factor_ref         0.1184 #xl
_refine_ls_wR_factor_gt          0.1004 #xl
_refine_ls_goodness_of_fit_ref   1.060 #xl
_refine_ls_restrained_S_all      1.060 #xl
_refine_ls_shift/su_max          0.000 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.795 #xl
_refine_diff_density_min         -0.567 #xl
_refine_diff_density_rms         0.105 #xl

_refine_special_details          
;
 ?
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;

_computing_structure_refinement  
;
Sheldrick, G. M. (2008).
Acta Cryst. A64, 112--122.
;

_computing_molecular_graphics    ?

_computing_publication_material  ?

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 0.11569(6) 0.40767(5) 0.46180(2) 0.02746(16) Uani 1 1 d . . . . .
O1 O 0.2364(4) 0.5610(3) 0.45312(12) 0.0418(8) Uani 1 1 d . . . . .
C1 C -0.0197(5) 0.2201(4) 0.33970(18) 0.0362(11) Uani 1 1 d . . . . .
H1A H -0.0914 0.2104 0.3062 0.054 Uiso 1 1 calc R U . . .
H1B H -0.0858 0.2231 0.3714 0.054 Uiso 1 1 calc R U . . .
H1C H 0.0557 0.1488 0.3434 0.054 Uiso 1 1 calc R U . . .
N1 N 0.1341(4) 0.4007(3) 0.38191(14) 0.0252(8) Uani 1 1 d . . . . .
Cl1 Cl -0.01809(13) 0.23199(10) 0.48043(4) 0.0340(3) Uani 1 1 d . . . . .
Cu2 Cu 0.30797(6) 0.60396(5) 0.52710(2) 0.02662(16) Uani 1 1 d . . . . .
O2 O 0.1424(3) 0.4723(3) 0.53742(10) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.0754(5) 0.3391(4) 0.33669(17) 0.0293(10) Uani 1 1 d . . . . .
N2 N 0.2140(4) 0.5034(3) 0.36381(13) 0.0263(8) Uani 1 1 d . . . . .
Cl2 Cl 0.51606(14) 0.72640(13) 0.50827(5) 0.0431(3) Uani 1 1 d . . . . .
C5 C 0.2845(6) 0.6105(5) 0.27892(18) 0.0396(12) Uani 1 1 d . . . . .
H5A H 0.3072 0.5819 0.2422 0.059 Uiso 1 1 calc R U . . .
H5B H 0.3868 0.6357 0.2990 0.059 Uiso 1 1 calc R U . . .
H5C H 0.2098 0.6824 0.2759 0.059 Uiso 1 1 calc R U . . .
N5 N 0.5631(6) 0.8657(5) 0.3461(2) 0.0703(16) Uani 1 1 d . . . . .
N4 N 0.2569(4) 0.4857(3) 0.62558(13) 0.0239(8) Uani 1 1 d . . . . .
C4 C 0.2082(5) 0.5069(4) 0.30868(16) 0.0285(10) Uani 1 1 d . . . . .
N3 N 0.3377(4) 0.5876(3) 0.60727(13) 0.0264(8) Uani 1 1 d . . . . .
C3 C 0.1215(5) 0.4029(4) 0.29043(17) 0.0329(11) Uani 1 1 d . . . . .
H3 H 0.0973 0.3790 0.2533 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3005(5) 0.5847(4) 0.40480(15) 0.0267(10) Uani 1 1 d . . . . .
H6A H 0.4188 0.5659 0.4074 0.032 Uiso 1 1 calc R U . . .
H6B H 0.2849 0.6741 0.3947 0.032 Uiso 1 1 calc R U . . .
N6 N 0.0723(7) 0.8727(5) 0.3396(2) 0.0698(15) Uani 1 1 d . . . . .
C11 C 0.1991(5) 0.3725(4) 0.71101(17) 0.0346(11) Uani 1 1 d . . . . .
H11A H 0.1760 0.4018 0.7476 0.052 Uiso 1 1 calc R U . . .
H11B H 0.2752 0.3017 0.7143 0.052 Uiso 1 1 calc R U . . .
H11C H 0.0972 0.3457 0.6911 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2728(5) 0.4761(4) 0.68072(16) 0.0283(10) Uani 1 1 d . . . . .
C9 C 0.3660(5) 0.5777(4) 0.69851(17) 0.0311(10) Uani 1 1 d . . . . .
H9 H 0.3972 0.5984 0.7355 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4062(5) 0.6445(4) 0.65256(17) 0.0288(10) Uani 1 1 d . . . . .
C7 C 0.5008(5) 0.7626(4) 0.64930(19) 0.0374(11) Uani 1 1 d . . . . .
H7A H 0.5922 0.7619 0.6773 0.056 Uiso 1 1 calc R U . . .
H7B H 0.4297 0.8344 0.6554 0.056 Uiso 1 1 calc R U . . .
H7C H 0.5430 0.7695 0.6130 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6334(6) 0.9089(5) 0.3820(2) 0.0441(13) Uani 1 1 d . . . . .
C14 C 0.7211(6) 0.9649(5) 0.4292(2) 0.0467(13) Uani 1 1 d . . . . .
H14A H 0.7793 0.8993 0.4508 0.070 Uiso 1 1 calc R U . . .
H14B H 0.6437 1.0071 0.4517 0.070 Uiso 1 1 calc R U . . .
H14C H 0.7997 1.0263 0.4170 0.070 Uiso 1 1 calc R U . . .
C12 C 0.1786(5) 0.4004(4) 0.58427(15) 0.0255(9) Uani 1 1 d . . . . .
H12A H 0.2534 0.3308 0.5764 0.031 Uiso 1 1 calc R U . . .
H12B H 0.0776 0.3643 0.5975 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1405(7) 0.9114(5) 0.3773(2) 0.0459(13) Uani 1 1 d . . . . .
C16 C 0.2286(6) 0.9632(5) 0.4255(2) 0.0480(13) Uani 1 1 d . . . . .
H16A H 0.2905 0.8964 0.4451 0.072 Uiso 1 1 calc R U . . .
H16B H 0.1509 1.0000 0.4496 0.072 Uiso 1 1 calc R U . . .
H16C H 0.3039 1.0283 0.4145 0.072 Uiso 1 1 calc R U . . .


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 O1 1.930(3) . ?
Cu1 O2 1.973(3) . ?
Cu1 N1 1.974(3) . ?
Cu1 Cl1 2.2335(12) . ?
Cu1 Cu2 3.0095(7) . ?
O1 C6 1.353(4) . ?
O1 Cu2 1.919(3) . ?
C1 C2 1.493(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C2 1.346(5) . ?
N1 N2 1.366(5) . ?
Cu2 N3 1.968(3) . ?
Cu2 O2 1.982(3) . ?
Cu2 Cl2 2.2243(12) . ?
O2 C12 1.393(4) . ?
C2 C3 1.396(6) . ?
N2 C4 1.348(5) . ?
N2 C6 1.469(5) . ?
C5 C4 1.486(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N5 C13 1.115(6) . ?
N4 C10 1.351(5) . ?
N4 N3 1.364(5) . ?
N4 C12 1.473(5) . ?
C4 C3 1.374(6) . ?
N3 C8 1.350(5) . ?
C3 H3 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N6 C15 1.123(7) . ?
C11 C10 1.483(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 C9 1.378(6) . ?
C9 C8 1.390(6) . ?
C9 H9 0.9500 . ?
C8 C7 1.484(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C13 C14 1.446(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 C16 1.449(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
O1 Cu1 O2 77.57(12) . . ?
O1 Cu1 N1 81.15(13) . . ?
O2 Cu1 N1 158.72(13) . . ?
O1 Cu1 Cl1 174.52(9) . . ?
O2 Cu1 Cl1 97.11(9) . . ?
N1 Cu1 Cl1 104.17(10) . . ?
O1 Cu1 Cu2 38.43(9) . . ?
O2 Cu1 Cu2 40.56(8) . . ?
N1 Cu1 Cu2 118.54(10) . . ?
Cl1 Cu1 Cu2 136.10(4) . . ?
C6 O1 Cu2 132.0(3) . . ?
C6 O1 Cu1 119.3(3) . . ?
Cu2 O1 Cu1 102.89(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 N2 106.0(3) . . ?
C2 N1 Cu1 141.7(3) . . ?
N2 N1 Cu1 111.4(2) . . ?
O1 Cu2 N3 158.09(14) . . ?
O1 Cu2 O2 77.58(12) . . ?
N3 Cu2 O2 81.22(13) . . ?
O1 Cu2 Cl2 97.60(10) . . ?
N3 Cu2 Cl2 102.50(10) . . ?
O2 Cu2 Cl2 170.26(9) . . ?
O1 Cu2 Cu1 38.68(9) . . ?
N3 Cu2 Cu1 119.41(10) . . ?
O2 Cu2 Cu1 40.33(8) . . ?
Cl2 Cu2 Cu1 132.76(4) . . ?
C12 O2 Cu1 125.7(2) . . ?
C12 O2 Cu2 112.7(2) . . ?
Cu1 O2 Cu2 99.11(11) . . ?
N1 C2 C3 109.2(4) . . ?
N1 C2 C1 122.1(4) . . ?
C3 C2 C1 128.8(4) . . ?
C4 N2 N1 111.3(3) . . ?
C4 N2 C6 130.4(4) . . ?
N1 N2 C6 118.0(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 N4 N3 112.0(3) . . ?
C10 N4 C12 130.2(4) . . ?
N3 N4 C12 117.6(3) . . ?
N2 C4 C3 106.5(4) . . ?
N2 C4 C5 121.7(4) . . ?
C3 C4 C5 131.8(4) . . ?
C8 N3 N4 105.7(3) . . ?
C8 N3 Cu2 142.6(3) . . ?
N4 N3 Cu2 111.7(2) . . ?
C4 C3 C2 107.0(4) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
O1 C6 N2 106.7(3) . . ?
O1 C6 H6A 110.4 . . ?
N2 C6 H6A 110.4 . . ?
O1 C6 H6B 110.4 . . ?
N2 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C10 C9 105.5(4) . . ?
N4 C10 C11 122.9(4) . . ?
C9 C10 C11 131.6(4) . . ?
C10 C9 C8 107.7(4) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
N3 C8 C9 109.0(4) . . ?
N3 C8 C7 121.7(4) . . ?
C9 C8 C7 129.3(4) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C13 C14 178.6(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C12 N4 106.4(3) . . ?
O2 C12 H12A 110.4 . . ?
N4 C12 H12A 110.4 . . ?
O2 C12 H12B 110.4 . . ?
N4 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
N6 C15 C16 179.1(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
N2 N1 C2 C3 0.9(4) . . . . ?
Cu1 N1 C2 C3 168.0(3) . . . . ?
N2 N1 C2 C1 179.7(4) . . . . ?
Cu1 N1 C2 C1 -13.2(7) . . . . ?
C2 N1 N2 C4 -0.6(4) . . . . ?
Cu1 N1 N2 C4 -172.1(3) . . . . ?
C2 N1 N2 C6 -176.1(3) . . . . ?
Cu1 N1 N2 C6 12.5(4) . . . . ?
N1 N2 C4 C3 0.1(5) . . . . ?
C6 N2 C4 C3 174.8(4) . . . . ?
N1 N2 C4 C5 179.2(4) . . . . ?
C6 N2 C4 C5 -6.1(7) . . . . ?
C10 N4 N3 C8 -0.3(4) . . . . ?
C12 N4 N3 C8 -176.0(3) . . . . ?
C10 N4 N3 Cu2 -178.1(3) . . . . ?
C12 N4 N3 Cu2 6.1(4) . . . . ?
N2 C4 C3 C2 0.5(5) . . . . ?
C5 C4 C3 C2 -178.5(4) . . . . ?
N1 C2 C3 C4 -0.9(5) . . . . ?
C1 C2 C3 C4 -179.6(4) . . . . ?
Cu2 O1 C6 N2 166.7(3) . . . . ?
Cu1 O1 C6 N2 18.6(5) . . . . ?
C4 N2 C6 O1 165.7(4) . . . . ?
N1 N2 C6 O1 -19.8(5) . . . . ?
N3 N4 C10 C9 0.9(5) . . . . ?
C12 N4 C10 C9 176.0(4) . . . . ?
N3 N4 C10 C11 -179.0(4) . . . . ?
C12 N4 C10 C11 -4.0(7) . . . . ?
N4 C10 C9 C8 -1.2(5) . . . . ?
C11 C10 C9 C8 178.7(4) . . . . ?
N4 N3 C8 C9 -0.5(4) . . . . ?
Cu2 N3 C8 C9 176.2(3) . . . . ?
N4 N3 C8 C7 -178.0(4) . . . . ?
Cu2 N3 C8 C7 -1.2(7) . . . . ?
C10 C9 C8 N3 1.1(5) . . . . ?
C10 C9 C8 C7 178.3(4) . . . . ?
Cu1 O2 C12 N4 155.4(2) . . . . ?
Cu2 O2 C12 N4 34.6(4) . . . . ?
C10 N4 C12 O2 158.5(4) . . . . ?
N3 N4 C12 O2 -26.7(4) . . . . ?

_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.
;

_audit_block_code                Cu_Cl_C6H9N2O_CH3CN_wo009_beheshti
_audit_creation_method           SHELXL-2014
_shelxl_version_number           2014-3
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H18 Cl2 Cu2 N4 O2, 2(C2 H3 N)'
_chemical_formula_sum            'C16 H24 Cl2 Cu2 N6 O2'
_chemical_formula_weight         530.39 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             1080 #?# check!

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1814022'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H36 Br4 Cu4 N8 O4'
_chemical_formula_sum            'C24 H36 Br4 Cu4 N8 O4'
_chemical_formula_weight         1074.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9045(4)
_cell_length_b                   14.2825(4)
_cell_length_c                   12.8264(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.806(5)
_cell_angle_gamma                90
_cell_volume                     1622.87(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    2412
_cell_measurement_theta_min      3.2440
_cell_measurement_theta_max      27.1170

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    7.555
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.82747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1544
_diffrn_reflns_number            6087
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.852
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        25.000
_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             2851
_reflns_number_gt                2367
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (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)+(0.0430P)²+3.9634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2851
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Cu1 Cu 0.71923(7) 0.45906(4) 0.57470(5) 0.02075(18) Uani 1 1 d . . . . .
Cu2 Cu 0.88224(7) 0.55836(4) 0.41425(5) 0.01827(18) Uani 1 1 d . . . . .
Br1 Br 0.50672(18) 0.49682(5) 0.66351(14) 0.0266(4) Uani 0.916(7) 1 d . . P A 1
Br1' Br 0.579(3) 0.4924(6) 0.716(2) 0.045(6) Uani 0.084(7) 1 d . . P A 2
Br2 Br 0.98668(7) 0.51176(4) 0.25988(4) 0.02715(17) Uani 1 1 d . . . . .
N1A N 0.8416(5) 0.6917(3) 0.3898(3) 0.0192(9) Uani 1 1 d . . . . .
N2A N 0.7619(5) 0.7303(3) 0.4651(3) 0.0195(10) Uani 1 1 d . . . . .
C2A C 0.6923(6) 0.6647(3) 0.5352(4) 0.0216(12) Uani 1 1 d . . . . .
H2A1 H 0.6937 0.6915 0.6065 0.026 Uiso 1 1 calc R U . . .
H2A2 H 0.5864 0.6516 0.5081 0.026 Uiso 1 1 calc R U . . .
O2A O 0.7773(3) 0.5834(2) 0.5376(3) 0.0178(8) Uani 1 1 d . . . . .
C3A C 0.7461(5) 0.8233(4) 0.4525(4) 0.0205(11) Uani 1 1 d . . . . .
C31A C 0.6650(6) 0.8835(4) 0.5237(5) 0.0289(13) Uani 1 1 d . . . . .
H31A H 0.5763 0.8500 0.5439 0.043 Uiso 1 1 calc R U . . .
H31B H 0.6327 0.9415 0.4874 0.043 Uiso 1 1 calc R U . . .
H31C H 0.7327 0.8984 0.5866 0.043 Uiso 1 1 calc R U . . .
C4A C 0.8205(6) 0.8468(4) 0.3677(4) 0.0247(12) Uani 1 1 d . . . . .
H4A H 0.8297 0.9077 0.3392 0.030 Uiso 1 1 calc R U . . .
C5A C 0.8803(6) 0.7637(4) 0.3313(4) 0.0212(12) Uani 1 1 d . . . . .
C51A C 0.9718(6) 0.7514(4) 0.2420(4) 0.0270(13) Uani 1 1 d . . . . .
H51A H 1.0648 0.7176 0.2656 0.041 Uiso 1 1 calc R U . . .
H51B H 0.9971 0.8129 0.2148 0.041 Uiso 1 1 calc R U . . .
H51C H 0.9138 0.7156 0.1866 0.041 Uiso 1 1 calc R U . . .
N1B N 0.7112(5) 0.3214(3) 0.5738(3) 0.0211(10) Uani 1 1 d . . . . .
N2B N 0.7916(5) 0.2840(3) 0.4985(3) 0.0200(10) Uani 1 1 d . . . . .
C2B C 0.8571(6) 0.3497(3) 0.4275(4) 0.0201(11) Uani 1 1 d . . . . .
H2B1 H 0.9552 0.3258 0.4086 0.024 Uiso 1 1 calc R U . . .
H2B2 H 0.7885 0.3577 0.3624 0.024 Uiso 1 1 calc R U . . .
O2B O 0.8769(4) 0.4339(2) 0.4799(3) 0.0171(7) Uani 1 1 d . . . . .
C3B C 0.7952(6) 0.1895(4) 0.5042(4) 0.0216(12) Uani 1 1 d . . . . .
C31B C 0.8732(6) 0.1313(4) 0.4298(4) 0.0285(13) Uani 1 1 d . . . . .
H31D H 0.8162 0.1334 0.3604 0.043 Uiso 1 1 calc R U . . .
H31E H 0.8795 0.0665 0.4548 0.043 Uiso 1 1 calc R U . . .
H31F H 0.9751 0.1558 0.4254 0.043 Uiso 1 1 calc R U . . .
C4B C 0.7145(6) 0.1643(4) 0.5854(4) 0.0254(13) Uani 1 1 d . . . . .
H4B H 0.6965 0.1025 0.6087 0.030 Uiso 1 1 calc R U . . .
C5B C 0.6641(6) 0.2476(4) 0.6269(4) 0.0234(12) Uani 1 1 d . . . . .
C51B C 0.5748(6) 0.2587(4) 0.7184(4) 0.0273(13) Uani 1 1 d . . . . .
H51D H 0.6214 0.3069 0.7655 0.041 Uiso 1 1 calc R U . . .
H51E H 0.5728 0.1991 0.7561 0.041 Uiso 1 1 calc R U . . .
H51F H 0.4714 0.2774 0.6937 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2A 1.923(3) . ?
Cu1 N1B 1.967(4) . ?
Cu1 O2B 1.981(3) . ?
Cu1 Br1' 2.352(10) . ?
Cu1 Br1 2.3676(10) . ?
Cu1 Cu2 2.9929(9) . ?
Cu2 O2A 1.950(3) . ?
Cu2 N1A 1.958(4) . ?
Cu2 O2B 1.970(3) . ?
Cu2 Br2 2.3666(8) . ?
Cu2 O2B 2.422(3) 3_766 ?
N1A C5A 1.339(6) . ?
N1A N2A 1.371(6) . ?
N2A C3A 1.343(7) . ?
N2A C2A 1.478(6) . ?
C2A O2A 1.385(6) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.372(7) . ?
C3A C31A 1.492(7) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C4A C5A 1.401(7) . ?
C4A H4A 0.9500 . ?
C5A C51A 1.481(7) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
N1B C5B 1.345(7) . ?
N1B N2B 1.367(6) . ?
N2B C3B 1.351(6) . ?
N2B C2B 1.469(6) . ?
C2B O2B 1.380(6) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
O2B Cu2 2.422(3) 3_766 ?
C3B C4B 1.372(7) . ?
C3B C31B 1.489(7) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C4B C5B 1.396(7) . ?
C4B H4B 0.9500 . ?
C5B C51B 1.491(7) . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 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
O2A Cu1 N1B 158.74(15) . . ?
O2A Cu1 O2B 77.92(13) . . ?
N1B Cu1 O2B 80.93(15) . . ?
O2A Cu1 Br1' 100.4(2) . . ?
N1B Cu1 Br1' 100.7(2) . . ?
O2B Cu1 Br1' 167.0(8) . . ?
O2A Cu1 Br1 99.02(10) . . ?
N1B Cu1 Br1 101.55(12) . . ?
O2B Cu1 Br1 170.85(12) . . ?
O2A Cu1 Cu2 39.72(10) . . ?
N1B Cu1 Cu2 119.29(12) . . ?
O2B Cu1 Cu2 40.62(10) . . ?
Br1' Cu1 Cu2 140.0(2) . . ?
Br1 Cu1 Cu2 133.61(4) . . ?
O2A Cu2 N1A 81.71(15) . . ?
O2A Cu2 O2B 77.55(14) . . ?
N1A Cu2 O2B 159.13(16) . . ?
O2A Cu2 Br2 172.47(10) . . ?
N1A Cu2 Br2 102.79(12) . . ?
O2B Cu2 Br2 97.60(10) . . ?
O2A Cu2 O2B 90.38(12) . 3_766 ?
N1A Cu2 O2B 100.61(15) . 3_766 ?
O2B Cu2 O2B 81.94(13) . 3_766 ?
Br2 Cu2 O2B 94.66(8) . 3_766 ?
O2A Cu2 Cu1 39.06(10) . . ?
N1A Cu2 Cu1 118.45(12) . . ?
O2B Cu2 Cu1 40.90(9) . . ?
Br2 Cu2 Cu1 134.50(3) . . ?
O2B Cu2 Cu1 95.73(8) 3_766 . ?
C5A N1A N2A 105.5(4) . . ?
C5A N1A Cu2 141.5(4) . . ?
N2A N1A Cu2 112.2(3) . . ?
C3A N2A N1A 111.6(4) . . ?
C3A N2A C2A 130.9(4) . . ?
N1A N2A C2A 116.9(4) . . ?
O2A C2A N2A 106.5(4) . . ?
O2A C2A H2A1 110.4 . . ?
N2A C2A H2A1 110.4 . . ?
O2A C2A H2A2 110.4 . . ?
N2A C2A H2A2 110.4 . . ?
H2A1 C2A H2A2 108.6 . . ?
C2A O2A Cu1 128.3(3) . . ?
C2A O2A Cu2 116.2(3) . . ?
Cu1 O2A Cu2 101.22(15) . . ?
N2A C3A C4A 106.5(5) . . ?
N2A C3A C31A 123.2(5) . . ?
C4A C3A C31A 130.3(5) . . ?
C3A C31A H31A 109.5 . . ?
C3A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C3A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C3A C4A C5A 106.7(5) . . ?
C3A C4A H4A 126.7 . . ?
C5A C4A H4A 126.7 . . ?
N1A C5A C4A 109.6(4) . . ?
N1A C5A C51A 122.4(5) . . ?
C4A C5A C51A 128.0(5) . . ?
C5A C51A H51A 109.5 . . ?
C5A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C5A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C5B N1B N2B 105.3(4) . . ?
C5B N1B Cu1 142.5(4) . . ?
N2B N1B Cu1 111.9(3) . . ?
C3B N2B N1B 111.3(4) . . ?
C3B N2B C2B 131.4(4) . . ?
N1B N2B C2B 117.2(4) . . ?
O2B C2B N2B 107.0(4) . . ?
O2B C2B H2B1 110.3 . . ?
N2B C2B H2B1 110.3 . . ?
O2B C2B H2B2 110.3 . . ?
N2B C2B H2B2 110.3 . . ?
H2B1 C2B H2B2 108.6 . . ?
C2B O2B Cu2 125.8(3) . . ?
C2B O2B Cu1 113.2(3) . . ?
Cu2 O2B Cu1 98.48(14) . . ?
C2B O2B Cu2 112.0(3) . 3_766 ?
Cu2 O2B Cu2 98.06(13) . 3_766 ?
Cu1 O2B Cu2 106.86(14) . 3_766 ?
N2B C3B C4B 107.0(5) . . ?
N2B C3B C31B 122.2(5) . . ?
C4B C3B C31B 130.8(5) . . ?
C3B C31B H31D 109.5 . . ?
C3B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C3B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C3B C4B C5B 106.2(5) . . ?
C3B C4B H4B 126.9 . . ?
C5B C4B H4B 126.9 . . ?
N1B C5B C4B 110.3(4) . . ?
N1B C5B C51B 122.2(5) . . ?
C4B C5B C51B 127.5(5) . . ?
C5B C51B H51D 109.5 . . ?
C5B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C5B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 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
C5A N1A N2A C3A 2.1(6) . . . . ?
Cu2 N1A N2A C3A 174.6(3) . . . . ?
C5A N1A N2A C2A 174.3(4) . . . . ?
Cu2 N1A N2A C2A -13.1(5) . . . . ?
C3A N2A C2A O2A -163.9(5) . . . . ?
N1A N2A C2A O2A 25.7(6) . . . . ?
N2A C2A O2A Cu1 -158.6(3) . . . . ?
N2A C2A O2A Cu2 -26.9(5) . . . . ?
N1A N2A C3A C4A -1.4(6) . . . . ?
C2A N2A C3A C4A -172.1(5) . . . . ?
N1A N2A C3A C31A -179.7(5) . . . . ?
C2A N2A C3A C31A 9.6(9) . . . . ?
N2A C3A C4A C5A 0.1(6) . . . . ?
C31A C3A C4A C5A 178.2(5) . . . . ?
N2A N1A C5A C4A -2.0(6) . . . . ?
Cu2 N1A C5A C4A -170.9(4) . . . . ?
N2A N1A C5A C51A 178.5(5) . . . . ?
Cu2 N1A C5A C51A 9.7(9) . . . . ?
C3A C4A C5A N1A 1.3(6) . . . . ?
C3A C4A C5A C51A -179.3(5) . . . . ?
C5B N1B N2B C3B -0.1(6) . . . . ?
Cu1 N1B N2B C3B 175.1(4) . . . . ?
C5B N1B N2B C2B 179.8(4) . . . . ?
Cu1 N1B N2B C2B -5.0(5) . . . . ?
C3B N2B C2B O2B -154.8(5) . . . . ?
N1B N2B C2B O2B 25.4(6) . . . . ?
N2B C2B O2B Cu2 -154.2(3) . . . . ?
N2B C2B O2B Cu1 -33.8(5) . . . . ?
N2B C2B O2B Cu2 87.2(4) . . . 3_766 ?
N1B N2B C3B C4B 0.1(6) . . . . ?
C2B N2B C3B C4B -179.7(5) . . . . ?
N1B N2B C3B C31B 178.9(5) . . . . ?
C2B N2B C3B C31B -1.0(9) . . . . ?
N2B C3B C4B C5B -0.1(6) . . . . ?
C31B C3B C4B C5B -178.7(6) . . . . ?
N2B N1B C5B C4B 0.0(6) . . . . ?
Cu1 N1B C5B C4B -172.7(4) . . . . ?
N2B N1B C5B C51B 178.4(5) . . . . ?
Cu1 N1B C5B C51B 5.8(10) . . . . ?
C3B C4B C5B N1B 0.1(6) . . . . ?
C3B C4B C5B C51B -178.2(5) . . . . ?

_refine_diff_density_max         1.026
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.116

_shelxl_version_number           2013-4

