# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_aa
_database_code_depnum_ccdc_archive 'CCDC 1469298'
_audit_update_record             
;
2016-04-30 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 Cl4 Fe2 N6 O2'
_chemical_formula_weight         706.01

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.282(2)
_cell_length_b                   12.8506(11)
_cell_length_c                   15.2433(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.425(13)
_cell_angle_gamma                90.00
_cell_volume                     2992.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3416
_cell_measurement_theta_min      3.1190
_cell_measurement_theta_max      28.6580

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11483
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5259
_reflns_number_gt                3714
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0735P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5259
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25171(4) 0.51816(5) 0.86323(4) 0.0470(2) Uani 1 1 d . . .
Fe2 Fe 0.21399(4) 0.49507(4) 0.63404(4) 0.0393(2) Uani 1 1 d . . .
Cl4 Cl 0.09393(7) 0.60330(9) 0.61674(8) 0.0583(3) Uani 1 1 d . . .
Cl3 Cl 0.39512(9) 0.50538(9) 0.89235(10) 0.0704(4) Uani 1 1 d . . .
Cl1 Cl 0.17957(12) 0.39601(13) 0.93363(10) 0.1023(6) Uani 1 1 d . . .
Cl2 Cl 0.20666(10) 0.67409(12) 0.90103(14) 0.1115(7) Uani 1 1 d . . .
O1 O 0.2335(2) 0.49773(19) 0.75034(19) 0.0521(8) Uani 1 1 d . . .
N2 N 0.3030(2) 0.6200(2) 0.6001(2) 0.0455(8) Uani 1 1 d . . .
N4 N 0.3498(2) 0.4751(2) 0.4435(2) 0.0410(8) Uani 1 1 d . . .
N5 N 0.20750(19) 0.4545(2) 0.4863(2) 0.0378(8) Uani 1 1 d . . .
N1 N 0.1310(2) 0.3605(2) 0.6278(2) 0.0455(8) Uani 1 1 d . . .
C20 C 0.1850(3) 0.5408(3) 0.3355(3) 0.0402(9) Uani 1 1 d . . .
C5 C 0.0990(2) 0.3309(3) 0.5486(3) 0.0416(10) Uani 1 1 d . . .
C8 C 0.3091(3) 0.5790(3) 0.4419(3) 0.0401(10) Uani 1 1 d . . .
H8 H 0.3270 0.6149 0.3886 0.048 Uiso 1 1 calc R . .
C9 C 0.3343(3) 0.6462(3) 0.5201(3) 0.0438(10) Uani 1 1 d . . .
O2 O 0.4333(2) 0.3547(2) 0.3799(2) 0.0649(9) Uani 1 1 d . . .
N3 N 0.3128(2) 0.3714(2) 0.6198(2) 0.0410(8) Uani 1 1 d . . .
C19 C 0.3495(3) 0.3219(3) 0.6890(3) 0.0503(11) Uani 1 1 d . . .
H19 H 0.3448 0.3513 0.7444 0.060 Uiso 1 1 calc R . .
C15 C 0.3211(2) 0.3285(3) 0.5401(3) 0.0389(9) Uani 1 1 d . . .
C14 C 0.2865(2) 0.3933(3) 0.4641(3) 0.0371(9) Uani 1 1 d . . .
H14 H 0.2745 0.3494 0.4126 0.045 Uiso 1 1 calc R . .
C6 C 0.1245(3) 0.3970(3) 0.4709(3) 0.0453(10) Uani 1 1 d . . .
H6A H 0.1304 0.3524 0.4200 0.054 Uiso 1 1 calc R . .
H6B H 0.0780 0.4464 0.4579 0.054 Uiso 1 1 calc R . .
C3 C 0.0210(3) 0.1923(3) 0.6143(4) 0.0611(14) Uani 1 1 d . . .
H3 H -0.0167 0.1357 0.6096 0.073 Uiso 1 1 calc R . .
C25 C 0.4201(3) 0.4467(4) 0.3940(3) 0.0487(11) Uani 1 1 d . . .
C17 C 0.4000(3) 0.1840(3) 0.5996(3) 0.0580(13) Uani 1 1 d . . .
H17 H 0.4289 0.1209 0.5928 0.070 Uiso 1 1 calc R . .
C4 C 0.0430(3) 0.2479(3) 0.5399(3) 0.0509(11) Uani 1 1 d . . .
H4 H 0.0201 0.2291 0.4850 0.061 Uiso 1 1 calc R . .
N6 N 0.2383(3) 0.4909(3) 0.2827(3) 0.0780(14) Uani 1 1 d . . .
C16 C 0.3620(3) 0.2344(3) 0.5277(3) 0.0554(12) Uani 1 1 d . . .
H16 H 0.3642 0.2050 0.4721 0.066 Uiso 1 1 calc R . .
C2 C 0.0549(3) 0.2212(3) 0.6947(4) 0.0604(13) Uani 1 1 d . . .
H2 H 0.0412 0.1840 0.7449 0.072 Uiso 1 1 calc R . .
C1 C 0.1092(3) 0.3052(3) 0.7000(3) 0.0549(12) Uani 1 1 d . . .
H1 H 0.1319 0.3253 0.7546 0.066 Uiso 1 1 calc R . .
C7 C 0.2125(3) 0.5520(3) 0.4316(3) 0.0394(9) Uani 1 1 d . . .
H7 H 0.1775 0.6068 0.4585 0.047 Uiso 1 1 calc R . .
C11 C 0.4057(3) 0.7988(4) 0.5800(4) 0.0647(14) Uani 1 1 d . . .
H11 H 0.4406 0.8573 0.5729 0.078 Uiso 1 1 calc R . .
C24 C 0.2178(4) 0.4887(5) 0.1979(4) 0.0869(19) Uani 1 1 d . . .
H24 H 0.2554 0.4527 0.1617 0.104 Uiso 1 1 calc R . .
C10 C 0.3844(3) 0.7346(3) 0.5092(3) 0.0572(12) Uani 1 1 d . . .
H10 H 0.4042 0.7513 0.4538 0.069 Uiso 1 1 calc R . .
C26 C 0.4784(3) 0.5314(4) 0.3630(4) 0.0675(14) Uani 1 1 d . . .
H26A H 0.4523 0.5638 0.3120 0.101 Uiso 1 1 calc R . .
H26B H 0.5342 0.5027 0.3485 0.101 Uiso 1 1 calc R . .
H26C H 0.4863 0.5823 0.4086 0.101 Uiso 1 1 calc R . .
C12 C 0.3740(4) 0.7734(3) 0.6601(4) 0.0698(15) Uani 1 1 d . . .
H12 H 0.3859 0.8153 0.7088 0.084 Uiso 1 1 calc R . .
C18 C 0.3940(3) 0.2290(3) 0.6812(3) 0.0606(13) Uani 1 1 d . . .
H18 H 0.4196 0.1973 0.7304 0.073 Uiso 1 1 calc R . .
C23 C 0.1482(4) 0.5334(4) 0.1596(3) 0.0728(15) Uani 1 1 d . . .
H23 H 0.1390 0.5320 0.0991 0.087 Uiso 1 1 calc R . .
C21 C 0.1108(4) 0.5842(5) 0.3033(3) 0.095(2) Uani 1 1 d . . .
H21 H 0.0725 0.6164 0.3412 0.114 Uiso 1 1 calc R . .
C13 C 0.3241(4) 0.6849(3) 0.6678(3) 0.0661(14) Uani 1 1 d . . .
H13 H 0.3034 0.6684 0.7230 0.079 Uiso 1 1 calc R . .
C22 C 0.0912(5) 0.5813(6) 0.2139(4) 0.123(3) Uani 1 1 d . . .
H22 H 0.0400 0.6115 0.1914 0.148 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.756(3) . ?
Fe1 Cl2 2.2003(14) . ?
Fe1 Cl1 2.2113(14) . ?
Fe1 Cl3 2.2314(15) . ?
Fe2 O1 1.791(3) . ?
Fe2 N1 2.145(3) . ?
Fe2 N2 2.175(3) . ?
Fe2 N3 2.207(3) . ?
Fe2 N5 2.311(3) . ?
Fe2 Cl4 2.3122(12) . ?
N2 C13 1.360(6) . ?
N2 C9 1.362(5) . ?
N4 C25 1.377(5) . ?
N4 C14 1.469(5) . ?
N4 C8 1.473(5) . ?
N5 C6 1.482(5) . ?
N5 C14 1.486(4) . ?
N5 C7 1.508(5) . ?
N1 C5 1.345(5) . ?
N1 C1 1.359(5) . ?
C20 N6 1.325(5) . ?
C20 C21 1.345(6) . ?
C20 C7 1.521(5) . ?
C5 C4 1.372(5) . ?
C5 C6 1.517(5) . ?
C8 C9 1.514(6) . ?
C8 C7 1.521(5) . ?
C9 C10 1.383(5) . ?
O2 C25 1.219(5) . ?
N3 C19 1.343(5) . ?
N3 C15 1.343(5) . ?
C19 C18 1.380(6) . ?
C15 C16 1.377(5) . ?
C15 C14 1.511(5) . ?
C3 C2 1.370(7) . ?
C3 C4 1.389(6) . ?
C25 C26 1.492(6) . ?
C17 C18 1.377(6) . ?
C17 C16 1.387(6) . ?
N6 C24 1.323(7) . ?
C2 C1 1.363(6) . ?
C11 C12 1.365(7) . ?
C11 C10 1.390(6) . ?
C24 C23 1.330(8) . ?
C12 C13 1.376(6) . ?
C23 C22 1.363(8) . ?
C21 C22 1.390(7) . ?

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 Fe1 Cl2 110.48(10) . . ?
O1 Fe1 Cl1 107.51(10) . . ?
Cl2 Fe1 Cl1 110.87(8) . . ?
O1 Fe1 Cl3 108.34(11) . . ?
Cl2 Fe1 Cl3 109.09(6) . . ?
Cl1 Fe1 Cl3 110.51(7) . . ?
O1 Fe2 N1 98.25(13) . . ?
O1 Fe2 N2 97.56(13) . . ?
N1 Fe2 N2 163.12(14) . . ?
O1 Fe2 N3 90.76(13) . . ?
N1 Fe2 N3 79.68(12) . . ?
N2 Fe2 N3 94.25(12) . . ?
O1 Fe2 N5 166.15(12) . . ?
N1 Fe2 N5 76.34(12) . . ?
N2 Fe2 N5 86.93(12) . . ?
N3 Fe2 N5 75.79(12) . . ?
O1 Fe2 Cl4 102.35(10) . . ?
N1 Fe2 Cl4 90.76(9) . . ?
N2 Fe2 Cl4 91.61(9) . . ?
N3 Fe2 Cl4 164.81(10) . . ?
N5 Fe2 Cl4 90.57(8) . . ?
Fe1 O1 Fe2 172.48(16) . . ?
C13 N2 C9 116.5(3) . . ?
C13 N2 Fe2 114.2(3) . . ?
C9 N2 Fe2 129.1(3) . . ?
C25 N4 C14 117.0(3) . . ?
C25 N4 C8 124.5(3) . . ?
C14 N4 C8 111.8(3) . . ?
C6 N5 C14 113.4(3) . . ?
C6 N5 C7 112.4(3) . . ?
C14 N5 C7 105.1(3) . . ?
C6 N5 Fe2 106.4(2) . . ?
C14 N5 Fe2 109.0(2) . . ?
C7 N5 Fe2 110.5(2) . . ?
C5 N1 C1 119.2(4) . . ?
C5 N1 Fe2 118.0(3) . . ?
C1 N1 Fe2 122.8(3) . . ?
N6 C20 C21 120.3(4) . . ?
N6 C20 C7 118.1(4) . . ?
C21 C20 C7 121.5(4) . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 116.6(3) . . ?
C4 C5 C6 122.1(4) . . ?
N4 C8 C9 113.9(3) . . ?
N4 C8 C7 101.8(3) . . ?
C9 C8 C7 116.0(3) . . ?
N2 C9 C10 121.2(4) . . ?
N2 C9 C8 118.4(3) . . ?
C10 C9 C8 120.3(4) . . ?
C19 N3 C15 118.0(3) . . ?
C19 N3 Fe2 122.5(3) . . ?
C15 N3 Fe2 117.7(3) . . ?
N3 C19 C18 122.6(4) . . ?
N3 C15 C16 122.5(4) . . ?
N3 C15 C14 115.3(3) . . ?
C16 C15 C14 122.1(4) . . ?
N4 C14 N5 102.3(3) . . ?
N4 C14 C15 109.8(3) . . ?
N5 C14 C15 112.8(3) . . ?
N5 C6 C5 113.0(3) . . ?
C2 C3 C4 119.9(4) . . ?
O2 C25 N4 119.3(4) . . ?
O2 C25 C26 123.3(4) . . ?
N4 C25 C26 117.4(4) . . ?
C18 C17 C16 118.8(4) . . ?
C5 C4 C3 118.9(4) . . ?
C24 N6 C20 118.0(4) . . ?
C15 C16 C17 119.0(4) . . ?
C1 C2 C3 118.9(4) . . ?
N1 C1 C2 121.9(5) . . ?
N5 C7 C8 101.2(3) . . ?
N5 C7 C20 116.0(3) . . ?
C8 C7 C20 111.4(3) . . ?
C12 C11 C10 118.1(4) . . ?
N6 C24 C23 125.9(5) . . ?
C9 C10 C11 120.9(4) . . ?
C11 C12 C13 118.9(5) . . ?
C17 C18 C19 119.0(4) . . ?
C24 C23 C22 116.4(5) . . ?
C20 C21 C22 120.4(5) . . ?
N2 C13 C12 124.3(5) . . ?
C23 C22 C21 118.8(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_lcx
_database_code_depnum_ccdc_archive 'CCDC 1469299'
_audit_update_record             
;
2016-04-30 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H15 I2 N3 O Pt'
_chemical_formula_weight         690.18

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   6.8996(3)
_cell_length_b                   18.4289(6)
_cell_length_c                   13.6830(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.233(3)
_cell_angle_gamma                90.00
_cell_volume                     1735.08(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3737
_cell_measurement_theta_min      3.5650
_cell_measurement_theta_max      28.8700

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    11.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6128
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3065
_reflns_number_gt                2766
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0239P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3065
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.28693(3) 0.837823(14) 0.822541(15) 0.03236(9) Uani 1 1 d . . .
I1 I 0.45375(6) 0.71250(3) 0.81449(3) 0.04491(13) Uani 1 1 d . . .
I2 I 0.47692(7) 0.87148(3) 0.98633(3) 0.05482(15) Uani 1 1 d . . .
N1 N 0.1245(7) 0.8136(3) 0.6950(3) 0.0335(11) Uani 1 1 d . . .
N3 N 0.1490(6) 0.9358(3) 0.8224(3) 0.0353(12) Uani 1 1 d . . .
N2 N 0.3395(7) 0.9530(3) 0.6166(3) 0.0373(12) Uani 1 1 d . . .
C5 C 0.1832(8) 0.8308(3) 0.6042(4) 0.0346(14) Uani 1 1 d . . .
C8 C 0.2135(8) 0.9933(4) 0.7735(4) 0.0355(14) Uani 1 1 d . . .
C6 C 0.3674(8) 0.8749(4) 0.5994(4) 0.0356(14) Uani 1 1 d . . .
H6A H 0.4647 0.8565 0.6479 0.043 Uiso 1 1 calc R . .
H6B H 0.4166 0.8684 0.5354 0.043 Uiso 1 1 calc R . .
C1 C -0.0445(8) 0.7787(4) 0.7013(5) 0.0457(17) Uani 1 1 d . . .
H1 H -0.0849 0.7687 0.7633 0.055 Uiso 1 1 calc R . .
C12 C -0.0125(8) 0.9421(4) 0.8723(4) 0.0443(17) Uani 1 1 d . . .
H12 H -0.0569 0.9023 0.9059 0.053 Uiso 1 1 calc R . .
C7 C 0.3884(8) 0.9833(4) 0.7154(4) 0.0425(16) Uani 1 1 d . . .
H7A H 0.4521 1.0298 0.7090 0.051 Uiso 1 1 calc R . .
H7B H 0.4796 0.9510 0.7510 0.051 Uiso 1 1 calc R . .
O1 O 0.2674(7) 1.0659(3) 0.5634(3) 0.0552(13) Uani 1 1 d . . .
C13 C 0.2810(8) 1.0012(4) 0.5442(5) 0.0411(16) Uani 1 1 d . . .
C9 C 0.1169(10) 1.0591(4) 0.7750(5) 0.0524(18) Uani 1 1 d . . .
H9 H 0.1615 1.0988 0.7410 0.063 Uiso 1 1 calc R . .
C11 C -0.1120(10) 1.0071(5) 0.8740(5) 0.056(2) Uani 1 1 d . . .
H11 H -0.2243 1.0105 0.9074 0.067 Uiso 1 1 calc R . .
C10 C -0.0470(10) 1.0656(5) 0.8273(5) 0.058(2) Uani 1 1 d . . .
H10 H -0.1112 1.1098 0.8302 0.069 Uiso 1 1 calc R . .
C14 C 0.2265(9) 0.9731(5) 0.4445(4) 0.0507(19) Uani 1 1 d . . .
H14A H 0.0989 0.9522 0.4427 0.076 Uiso 1 1 calc R . .
H14B H 0.3183 0.9368 0.4279 0.076 Uiso 1 1 calc R . .
H14C H 0.2269 1.0122 0.3981 0.076 Uiso 1 1 calc R . .
C2 C -0.1585(9) 0.7573(5) 0.6226(5) 0.0504(18) Uani 1 1 d . . .
H2 H -0.2756 0.7337 0.6299 0.060 Uiso 1 1 calc R . .
C4 C 0.0730(10) 0.8075(4) 0.5227(4) 0.0489(18) Uani 1 1 d . . .
H4 H 0.1155 0.8166 0.4609 0.059 Uiso 1 1 calc R . .
C3 C -0.0970(9) 0.7714(5) 0.5302(5) 0.056(2) Uani 1 1 d . . .
H3 H -0.1711 0.7565 0.4743 0.067 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N3 2.041(5) . ?
Pt1 N1 2.053(4) . ?
Pt1 I1 2.5865(5) . ?
Pt1 I2 2.5869(5) . ?
N1 C1 1.340(7) . ?
N1 C5 1.371(7) . ?
N3 C8 1.347(8) . ?
N3 C12 1.355(7) . ?
N2 C13 1.368(8) . ?
N2 C6 1.474(8) . ?
N2 C7 1.477(7) . ?
C5 C4 1.372(8) . ?
C5 C6 1.514(8) . ?
C8 C9 1.385(9) . ?
C8 C7 1.505(8) . ?
C1 C2 1.345(9) . ?
C12 C11 1.381(10) . ?
O1 C13 1.226(8) . ?
C13 C14 1.482(9) . ?
C9 C10 1.387(9) . ?
C11 C10 1.346(11) . ?
C2 C3 1.388(9) . ?
C4 C3 1.359(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
N3 Pt1 N1 88.05(19) . . ?
N3 Pt1 I1 177.27(12) . . ?
N1 Pt1 I1 89.24(14) . . ?
N3 Pt1 I2 89.72(12) . . ?
N1 Pt1 I2 177.19(13) . . ?
I1 Pt1 I2 93.000(16) . . ?
C1 N1 C5 119.1(5) . . ?
C1 N1 Pt1 118.2(4) . . ?
C5 N1 Pt1 122.7(4) . . ?
C8 N3 C12 119.8(6) . . ?
C8 N3 Pt1 121.7(4) . . ?
C12 N3 Pt1 118.5(5) . . ?
C13 N2 C6 123.6(5) . . ?
C13 N2 C7 116.9(5) . . ?
C6 N2 C7 119.4(5) . . ?
N1 C5 C4 118.8(6) . . ?
N1 C5 C6 117.9(5) . . ?
C4 C5 C6 123.3(5) . . ?
N3 C8 C9 120.4(6) . . ?
N3 C8 C7 118.2(6) . . ?
C9 C8 C7 121.4(6) . . ?
N2 C6 C5 113.5(5) . . ?
N1 C1 C2 123.3(6) . . ?
N3 C12 C11 120.7(7) . . ?
N2 C7 C8 113.1(5) . . ?
O1 C13 N2 119.9(6) . . ?
O1 C13 C14 121.2(7) . . ?
N2 C13 C14 118.8(6) . . ?
C10 C9 C8 119.6(7) . . ?
C10 C11 C12 120.2(6) . . ?
C11 C10 C9 119.3(7) . . ?
C1 C2 C3 118.4(6) . . ?
C3 C4 C5 121.5(6) . . ?
C4 C3 C2 118.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.144
####################################################################### 
# 
# 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_150520a
_database_code_depnum_ccdc_archive 'CCDC 1469425'
_audit_update_record             
;
2016-04-30 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H16 Cl2 Cu N4 O8'
_chemical_formula_weight         502.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   8.3006(9)
_cell_length_b                   31.460(2)
_cell_length_c                   8.4990(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.640(14)
_cell_angle_gamma                90.00
_cell_volume                     1947.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1214
_cell_measurement_theta_min      3.3490
_cell_measurement_theta_max      26.8850

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5085
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         25.04
_reflns_number_total             3111
_reflns_number_gt                2570
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0659P)²+9.4875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3111
_refine_ls_number_parameters     267
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.1885
_refine_ls_wR_factor_gt          0.1785
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.14544(13) 0.37831(3) 0.00929(13) 0.0378(3) Uani 1 1 d . . .
Cl2 Cl 0.4529(3) 0.30837(8) 0.4773(3) 0.0600(6) Uani 1 1 d U . .
Cl1 Cl 0.9206(3) 0.45806(6) 0.7000(2) 0.0394(5) Uani 1 1 d . . .
O5 O 0.386(2) 0.2654(4) 0.4705(19) 0.171(5) Uani 1 1 d U . .
O4 O 1.0214(16) 0.4561(4) 0.6120(15) 0.137(4) Uani 1 1 d U . .
O7 O 0.6367(16) 0.2981(4) 0.5456(16) 0.150(4) Uani 1 1 d U . .
O3 O 0.7478(11) 0.4764(2) 0.5925(11) 0.091(2) Uani 1 1 d U . .
O2 O 1.0160(14) 0.4834(3) 0.8506(13) 0.124(3) Uani 1 1 d U . .
N4 N 0.1112(10) 0.3306(2) -0.1558(10) 0.0497(18) Uani 1 1 d . . .
O1 O 0.9024(11) 0.4172(2) 0.7593(11) 0.088(2) Uani 1 1 d U . .
O8 O 0.3978(15) 0.3293(3) 0.5853(13) 0.129(4) Uani 1 1 d U . .
O6 O 0.3712(12) 0.3241(3) 0.2994(11) 0.095(3) Uani 1 1 d U . .
C8 C -0.0170(12) 0.3773(2) 0.2323(11) 0.045(2) Uani 1 1 d . . .
C5 C 0.4494(11) 0.4328(2) 0.1280(10) 0.0371(17) Uani 1 1 d . . .
C13 C 0.0869(12) 0.3040(3) -0.2558(12) 0.048(2) Uani 1 1 d . . .
C14 C 0.0537(16) 0.2702(3) -0.3832(15) 0.077(3) Uani 1 1 d . . .
H14A H 0.0827 0.2434 -0.3220 0.115 Uiso 1 1 calc R . .
H14B H 0.1294 0.2744 -0.4389 0.115 Uiso 1 1 calc R . .
H14C H -0.0732 0.2705 -0.4732 0.115 Uiso 1 1 calc R . .
C1 C 0.3997(11) 0.3994(3) -0.1352(11) 0.0434(19) Uani 1 1 d . . .
H1 H 0.3321 0.3804 -0.2276 0.052 Uiso 1 1 calc R . .
C12 C -0.1727(13) 0.3309(3) -0.0069(14) 0.056(2) Uani 1 1 d . . .
H12 H -0.1894 0.3193 -0.1143 0.067 Uiso 1 1 calc R . .
C4 C 0.5932(12) 0.4558(3) 0.1328(12) 0.049(2) Uani 1 1 d . . .
H4 H 0.6576 0.4752 0.2242 0.059 Uiso 1 1 calc R . .
C2 C 0.5427(11) 0.4209(3) -0.1359(11) 0.047(2) Uani 1 1 d . . .
H2 H 0.5732 0.4162 -0.2264 0.057 Uiso 1 1 calc R . .
C7 C 0.1346(13) 0.4090(3) 0.3192(11) 0.053(2) Uani 1 1 d . . .
H7A H 0.0921 0.4331 0.3603 0.063 Uiso 1 1 calc R . .
H7B H 0.2370 0.3962 0.4226 0.063 Uiso 1 1 calc R . .
C6 C 0.3895(12) 0.4363(3) 0.2685(11) 0.048(2) Uani 1 1 d . . .
H6A H 0.4651 0.4181 0.3693 0.057 Uiso 1 1 calc R . .
H6B H 0.4042 0.4653 0.3115 0.057 Uiso 1 1 calc R . .
C9 C -0.1288(16) 0.3655(3) 0.3062(15) 0.069(3) Uani 1 1 d . . .
H9 H -0.1119 0.3774 0.4132 0.083 Uiso 1 1 calc R . .
C11 C -0.2867(14) 0.3187(3) 0.0605(18) 0.073(3) Uani 1 1 d . . .
H11 H -0.3783 0.2987 -0.0005 0.087 Uiso 1 1 calc R . .
C10 C -0.2658(16) 0.3357(4) 0.2160(17) 0.077(4) Uani 1 1 d . . .
H10 H -0.3428 0.3274 0.2618 0.092 Uiso 1 1 calc R . .
C3 C 0.6399(13) 0.4492(3) -0.0024(13) 0.054(2) Uani 1 1 d . . .
H3 H 0.7371 0.4641 -0.0015 0.065 Uiso 1 1 calc R . .
N3 N -0.0380(9) 0.3593(2) 0.0790(9) 0.0405(15) Uani 1 1 d . . .
N1 N 0.3546(9) 0.40497(19) -0.0050(9) 0.0392(15) Uani 1 1 d . . .
N2 N 0.1952(10) 0.4235(2) 0.1913(9) 0.0445(16) Uani 1 1 d D . .
H2A H 0.104(15) 0.447(3) 0.113(15) 0.13(5) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.973(6) . ?
Cu1 N4 1.979(7) . ?
Cu1 N1 1.983(6) . ?
Cu1 N2 1.992(6) . ?
Cl2 O8 1.374(8) . ?
Cl2 O7 1.386(11) . ?
Cl2 O6 1.417(8) . ?
Cl2 O5 1.451(13) . ?
Cl1 O4 1.365(9) . ?
Cl1 O2 1.389(8) . ?
Cl1 O3 1.403(8) . ?
Cl1 O1 1.415(7) . ?
N4 C13 1.141(10) . ?
C8 N3 1.352(10) . ?
C8 C9 1.397(11) . ?
C8 C7 1.495(12) . ?
C5 N1 1.346(10) . ?
C5 C4 1.379(11) . ?
C5 C6 1.502(10) . ?
C13 C14 1.446(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C1 N1 1.339(9) . ?
C1 C2 1.369(10) . ?
C1 H1 0.9300 . ?
C12 N3 1.341(11) . ?
C12 C11 1.376(12) . ?
C12 H12 0.9300 . ?
C4 C3 1.393(12) . ?
C4 H4 0.9300 . ?
C2 C3 1.361(13) . ?
C2 H2 0.9300 . ?
C7 N2 1.472(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 N2 1.476(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 C10 1.388(16) . ?
C9 H9 0.9300 . ?
C11 C10 1.358(16) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
N2 H2A 1.05(2) . ?

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
N3 Cu1 N4 96.5(3) . . ?
N3 Cu1 N1 166.1(3) . . ?
N4 Cu1 N1 96.3(3) . . ?
N3 Cu1 N2 83.4(3) . . ?
N4 Cu1 N2 175.4(3) . . ?
N1 Cu1 N2 83.4(3) . . ?
O8 Cl2 O7 119.0(7) . . ?
O8 Cl2 O6 113.7(6) . . ?
O7 Cl2 O6 113.4(6) . . ?
O8 Cl2 O5 103.4(8) . . ?
O7 Cl2 O5 96.9(8) . . ?
O6 Cl2 O5 107.8(7) . . ?
O4 Cl1 O2 107.6(8) . . ?
O4 Cl1 O3 111.4(6) . . ?
O2 Cl1 O3 108.5(6) . . ?
O4 Cl1 O1 110.7(6) . . ?
O2 Cl1 O1 107.8(6) . . ?
O3 Cl1 O1 110.8(5) . . ?
C13 N4 Cu1 177.6(8) . . ?
N3 C8 C9 121.1(9) . . ?
N3 C8 C7 116.4(6) . . ?
C9 C8 C7 122.5(9) . . ?
N1 C5 C4 121.0(7) . . ?
N1 C5 C6 115.6(7) . . ?
C4 C5 C6 123.4(7) . . ?
N4 C13 C14 179.2(9) . . ?
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 . . ?
N1 C1 C2 121.7(7) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
N3 C12 C11 121.4(10) . . ?
N3 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C5 C4 C3 118.5(8) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C3 C2 C1 119.3(8) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
N2 C7 C8 110.2(7) . . ?
N2 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N2 C6 C5 109.5(6) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C10 C9 C8 118.4(10) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C10 C11 C12 120.2(11) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C10 C9 119.5(9) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C2 C3 C4 119.8(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C12 N3 C8 119.4(7) . . ?
C12 N3 Cu1 126.9(6) . . ?
C8 N3 Cu1 113.7(5) . . ?
C1 N1 C5 119.8(7) . . ?
C1 N1 Cu1 126.5(5) . . ?
C5 N1 Cu1 113.6(5) . . ?
C7 N2 C6 116.3(7) . . ?
C7 N2 Cu1 109.6(5) . . ?
C6 N2 Cu1 108.4(4) . . ?
C7 N2 H2A 107(7) . . ?
C6 N2 H2A 113(8) . . ?
Cu1 N2 H2A 101(7) . . ?

_diffrn_measured_fraction_theta_max 0.901
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.901
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.100
