# 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_dpt
_database_code_depnum_ccdc_archive 'CCDC 1472698'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_audit_creation_date             2016-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H9 N5'
_chemical_formula_sum            'C12 H9 N5'
_chemical_formula_weight         223.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   4.4318(2)
_cell_length_b                   20.9733(8)
_cell_length_c                   11.2920(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.678(2)
_cell_angle_gamma                90
_cell_volume                     1042.46(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.531
_diffrn_reflns_theta_min         1.942
_diffrn_ambient_temperature      99.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2118
_reflns_number_total             3188
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+0.1423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1036
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C6, N6A}
{N4, C4A}
3. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(N6A)
Uanis(N4) = Uanis(C4A)
4. Others
 Sof(H7A)=Sof(N6A)=Sof(C4A)=1-FVAR(1)
 Sof(N4)=Sof(H7B)=Sof(C6)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C7(H7B), C7(H7A), C4(H4), C3(H3), C2(H2), C10(H10),
 C9(H9), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 0.9401(2) 0.25908(5) 0.28944(9) 0.0188(2) Uani 1 1 d . . . . .
N4 N 0.7245(3) 0.17704(5) 0.39215(9) 0.0157(3) Uani 0.557(11) 1 d . . P A 2
N3 N 0.7029(3) 0.14114(5) 0.49174(9) 0.0209(3) Uani 1 1 d . . . . .
N0AA N 0.5041(3) 0.09613(5) 0.46359(9) 0.0212(3) Uani 1 1 d . . . . .
N1 N 0.0582(3) 0.07405(5) 0.17771(9) 0.0191(2) Uani 1 1 d . . . . .
C11 C 1.3060(3) 0.33133(6) 0.38934(12) 0.0220(3) Uani 1 1 d . . . . .
H11 H 1.4364 0.3670 0.3847 0.026 Uiso 1 1 calc R . . . .
C12 C 1.1300(3) 0.30921(6) 0.28870(12) 0.0216(3) Uani 1 1 d . . . . .
H12 H 1.1436 0.3304 0.2152 0.026 Uiso 1 1 calc R . . . .
C8 C 0.9292(3) 0.23065(5) 0.39478(11) 0.0157(3) Uani 1 1 d . . . . .
C7 C 0.5325(3) 0.15368(6) 0.29983(11) 0.0173(3) Uani 1 1 d . . . . .
H7B H 0.5005 0.1695 0.2205 0.021 Uiso 0.557(11) 1 calc R . P A 2
H7A H 0.5005 0.1695 0.2205 0.021 Uiso 0.443(11) 1 calc R . P A 1
C6 C 0.3957(3) 0.10253(5) 0.34606(10) 0.0162(3) Uani 0.557(11) 1 d . . P A 2
C5 C 0.1736(3) 0.05879(6) 0.28864(11) 0.0158(3) Uani 1 1 d . . . . .
C4 C 0.0926(3) 0.00463(6) 0.34828(11) 0.0201(3) Uani 1 1 d . . . . .
H4 H 0.1839 -0.0045 0.4268 0.024 Uiso 1 1 calc R . . . .
C3 C -0.1234(3) -0.03553(6) 0.29089(12) 0.0225(3) Uani 1 1 d . . . . .
H3 H -0.1849 -0.0728 0.3293 0.027 Uiso 1 1 calc R . . . .
C2 C -0.2488(3) -0.02054(6) 0.17659(12) 0.0226(3) Uani 1 1 d . . . . .
H2 H -0.3992 -0.0471 0.1350 0.027 Uiso 1 1 calc R . . . .
C10 C 1.2895(3) 0.30071(6) 0.49710(12) 0.0203(3) Uani 1 1 d . . . . .
H10 H 1.4081 0.3150 0.5676 0.024 Uiso 1 1 calc R . . . .
C9 C 1.0973(3) 0.24888(6) 0.50040(11) 0.0180(3) Uani 1 1 d . . . . .
H9 H 1.0812 0.2266 0.5726 0.022 Uiso 1 1 calc R . . . .
C1 C -0.1506(3) 0.03407(6) 0.12394(12) 0.0225(3) Uani 1 1 d . . . . .
H1 H -0.2363 0.0438 0.0450 0.027 Uiso 1 1 calc R . . . .
N6A N 0.3957(3) 0.10253(5) 0.34606(10) 0.0162(3) Uani 0.443(11) 1 d . . P A 1
C4A C 0.7245(3) 0.17704(5) 0.39215(9) 0.0157(3) Uani 0.443(11) 1 d . . P A 1


_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
N5 C12 1.3476(17) . ?
N5 C8 1.3364(15) . ?
N4 N3 1.3658(14) . ?
N4 C8 1.4432(16) . ?
N4 C7 1.3581(17) . ?
N3 N0AA 1.3051(15) . ?
N3 C4A 1.3658(14) . ?
N0AA C6 1.3645(15) . ?
N0AA N6A 1.3645(15) . ?
N1 C5 1.3357(16) . ?
N1 C1 1.3408(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.3817(19) . ?
C11 C10 1.3853(18) . ?
C12 H12 0.9500 . ?
C8 C9 1.3844(18) . ?
C8 C4A 1.4432(16) . ?
C7 H7B 0.9500 . ?
C7 H7A 0.9500 . ?
C7 C6 1.3653(16) . ?
C7 N6A 1.3653(16) . ?
C7 C4A 1.3581(17) . ?
C6 C5 1.4431(17) . ?
C5 C4 1.3888(17) . ?
C5 N6A 1.4431(17) . ?
C4 H4 0.9500 . ?
C4 C3 1.3792(19) . ?
C3 H3 0.9500 . ?
C3 C2 1.3808(18) . ?
C2 H2 0.9500 . ?
C2 C1 1.3839(18) . ?
C10 H10 0.9500 . ?
C10 C9 1.3842(18) . ?
C9 H9 0.9500 . ?
C1 H1 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N5 C12 116.15(11) . . ?
N3 N4 C8 121.10(10) . . ?
C7 N4 N3 109.61(11) . . ?
C7 N4 C8 129.28(11) . . ?
N0AA N3 N4 107.94(10) . . ?
N0AA N3 C4A 107.94(10) . . ?
N3 N0AA C6 108.49(10) . . ?
N3 N0AA N6A 108.49(10) . . ?
C5 N1 C1 116.34(11) . . ?
C12 C11 H11 120.5 . . ?
C12 C11 C10 118.97(12) . . ?
C10 C11 H11 120.5 . . ?
N5 C12 C11 123.38(12) . . ?
N5 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
N5 C8 N4 114.64(11) . . ?
N5 C8 C9 124.90(11) . . ?
N5 C8 C4A 114.64(11) . . ?
C9 C8 N4 120.46(11) . . ?
C9 C8 C4A 120.46(11) . . ?
N4 C7 H7B 127.6 . . ?
N4 C7 C6 104.85(11) . . ?
C6 C7 H7B 127.6 . . ?
N6A C7 H7A 127.6 . . ?
C4A C7 H7A 127.6 . . ?
C4A C7 N6A 104.85(11) . . ?
N0AA C6 C7 109.11(11) . . ?
N0AA C6 C5 121.27(10) . . ?
C7 C6 C5 129.62(11) . . ?
N1 C5 C6 115.83(10) . . ?
N1 C5 C4 123.95(12) . . ?
N1 C5 N6A 115.83(10) . . ?
C4 C5 C6 120.22(11) . . ?
C4 C5 N6A 120.22(11) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.43(12) . . ?
C3 C4 H4 120.8 . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.83(12) . . ?
C2 C3 H3 120.6 . . ?
C3 C2 H2 120.7 . . ?
C3 C2 C1 118.52(12) . . ?
C1 C2 H2 120.7 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 C11 118.90(12) . . ?
C9 C10 H10 120.6 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.69(12) . . ?
C10 C9 H9 121.2 . . ?
N1 C1 C2 123.93(12) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
N0AA N6A C7 109.11(11) . . ?
N0AA N6A C5 121.27(10) . . ?
C7 N6A C5 129.62(11) . . ?
N3 C4A C8 121.10(10) . . ?
C7 C4A N3 109.61(11) . . ?
C7 C4A C8 129.28(11) . . ?

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
N5 C8 C9 C10 0.49(19) . . . . ?
N5 C8 C4A N3 176.21(10) . . . . ?
N5 C8 C4A C7 -3.57(18) . . . . ?
N4 N3 N0AA C6 -0.05(13) . . . . ?
N4 C8 C9 C10 -179.97(11) . . . . ?
N4 C7 C6 N0AA 0.30(13) . . . . ?
N4 C7 C6 C5 -179.03(11) . . . . ?
N3 N4 C8 N5 176.21(10) . . . . ?
N3 N4 C8 C9 -3.38(17) . . . . ?
N3 N4 C7 C6 -0.33(13) . . . . ?
N3 N0AA C6 C7 -0.16(14) . . . . ?
N3 N0AA C6 C5 179.24(11) . . . . ?
N3 N0AA N6A C7 -0.16(14) . . . . ?
N3 N0AA N6A C5 179.24(11) . . . . ?
N0AA N3 C4A C8 -179.58(11) . . . . ?
N0AA N3 C4A C7 0.24(14) . . . . ?
N0AA C6 C5 N1 172.43(11) . . . . ?
N0AA C6 C5 C4 -7.80(17) . . . . ?
N1 C5 C4 C3 -1.1(2) . . . . ?
N1 C5 N6A N0AA 172.43(11) . . . . ?
N1 C5 N6A C7 -8.30(18) . . . . ?
C11 C10 C9 C8 -0.40(18) . . . . ?
C12 N5 C8 N4 -179.77(10) . . . . ?
C12 N5 C8 C9 -0.21(18) . . . . ?
C12 N5 C8 C4A -179.77(10) . . . . ?
C12 C11 C10 C9 0.07(19) . . . . ?
C8 N5 C12 C11 -0.16(18) . . . . ?
C8 N4 N3 N0AA -179.58(11) . . . . ?
C8 N4 C7 C6 179.47(11) . . . . ?
C7 N4 N3 N0AA 0.24(14) . . . . ?
C7 N4 C8 N5 -3.57(18) . . . . ?
C7 N4 C8 C9 176.84(12) . . . . ?
C7 C6 C5 N1 -8.30(18) . . . . ?
C7 C6 C5 C4 171.47(13) . . . . ?
C6 C5 C4 C3 179.15(11) . . . . ?
C5 N1 C1 C2 0.03(19) . . . . ?
C5 C4 C3 C2 0.38(19) . . . . ?
C4 C5 N6A N0AA -7.80(17) . . . . ?
C4 C5 N6A C7 171.47(13) . . . . ?
C4 C3 C2 C1 0.4(2) . . . . ?
C3 C2 C1 N1 -0.7(2) . . . . ?
C10 C11 C12 N5 0.2(2) . . . . ?
C9 C8 C4A N3 -3.38(17) . . . . ?
C9 C8 C4A C7 176.84(12) . . . . ?
C1 N1 C5 C6 -179.36(11) . . . . ?
C1 N1 C5 C4 0.88(18) . . . . ?
C1 N1 C5 N6A -179.36(11) . . . . ?
N6A C7 C4A N3 -0.33(13) . . . . ?
N6A C7 C4A C8 179.47(11) . . . . ?
N6A C5 C4 C3 179.15(11) . . . . ?
C4A N3 N0AA N6A -0.05(13) . . . . ?
C4A C8 C9 C10 -179.97(11) . . . . ?
C4A C7 N6A N0AA 0.30(13) . . . . ?
C4A C7 N6A C5 -179.03(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1472699'
_audit_update_record             
;
2016-04-06 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_audit_creation_date             2016-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Cu N10, F6 P, C2 H3 N'
_chemical_formula_sum            'C26 H21 Cu F6 N11 P'
_chemical_formula_weight         696.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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                   16.8836(12)
_cell_length_b                   8.0136(6)
_cell_length_c                   21.7775(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.411(5)
_cell_angle_gamma                90
_cell_volume                     2811.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.00
_cell_measurement_theta_min      3.94
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    2.361
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.7508.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19212
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.418
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3118
_reflns_number_total             5151
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0942P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C19(H19), C2(H2), C3(H3), C13(H13), C14(H14), C4(H4), C9(H9),
 C16(H16), C21(H21), C22(H22), C15(H15), C23(H23), C11(H11), C12(H12), C10(H10),
  C24(H24)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25032(5) 0.64078(8) 0.24773(3) 0.0323(2) Uani 1 1 d . . . . .
P1 P 0.34711(8) 0.25811(16) 0.63303(5) 0.0332(3) Uani 1 1 d . . . . .
F1 F 0.3863(2) 0.1163(4) 0.59905(14) 0.0453(7) Uani 1 1 d . . . . .
F2 F 0.43316(19) 0.2717(4) 0.68970(13) 0.0451(7) Uani 1 1 d . . . . .
F6 F 0.3157(2) 0.1178(4) 0.67244(14) 0.0473(7) Uani 1 1 d . . . . .
F4 F 0.26184(19) 0.2455(5) 0.57557(14) 0.0518(8) Uani 1 1 d . . . . .
F3 F 0.3797(2) 0.3991(4) 0.59384(14) 0.0490(8) Uani 1 1 d . . . . .
F5 F 0.3079(2) 0.4001(4) 0.66676(14) 0.0496(8) Uani 1 1 d . . . . .
N4 N 0.4034(2) 0.7995(4) 0.14093(16) 0.0283(8) Uani 1 1 d . . . . .
N1 N 0.1831(2) 0.5335(5) 0.16245(17) 0.0292(8) Uani 1 1 d . . . . .
N7 N 0.1811(2) 0.7219(5) 0.30401(17) 0.0292(8) Uani 1 1 d . . . . .
N6 N 0.3206(2) 0.5390(5) 0.33378(17) 0.0291(8) Uani 1 1 d . . . . .
N2 N 0.3178(2) 0.7298(5) 0.19093(17) 0.0304(8) Uani 1 1 d . . . . .
N9 N 0.0974(2) 0.7957(5) 0.35515(17) 0.0287(8) Uani 1 1 d . . . . .
N8 N 0.1109(2) 0.8015(5) 0.29685(17) 0.0300(8) Uani 1 1 d . . . . .
N3 N 0.3875(2) 0.8106(5) 0.19792(17) 0.0297(8) Uani 1 1 d . . . . .
N5 N 0.4853(2) 0.8387(5) 0.07430(17) 0.0333(8) Uani 1 1 d . . . . .
N10 N 0.0131(3) 0.8329(5) 0.41996(18) 0.0350(9) Uani 1 1 d . . . . .
C18 C 0.2122(3) 0.6640(5) 0.36541(19) 0.0282(9) Uani 1 1 d . . . . .
N11 N 0.2590(3) 0.7590(6) 0.55362(18) 0.0412(9) Uani 1 1 d . . . . .
C6 C 0.2891(3) 0.6660(6) 0.13026(19) 0.0286(9) Uani 1 1 d . . . . .
C5 C 0.2124(3) 0.5682(5) 0.1125(2) 0.0286(9) Uani 1 1 d . . . . .
C1 C 0.1121(3) 0.4465(6) 0.1501(2) 0.0312(9) Uani 1 1 d . . . . .
H1 H 0.0903 0.4225 0.1846 0.037 Uiso 1 1 calc R . . . .
C20 C 0.0237(3) 0.8675(5) 0.3635(2) 0.0296(9) Uani 1 1 d . . . . .
C17 C 0.2889(3) 0.5681(5) 0.3828(2) 0.0289(9) Uani 1 1 d . . . . .
C7 C 0.3439(3) 0.7113(5) 0.0980(2) 0.0301(10) Uani 1 1 d . . . . .
H7 H 0.3408 0.6862 0.0547 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4782(3) 0.8670(6) 0.1321(2) 0.0309(9) Uani 1 1 d . . . . .
C19 C 0.1582(3) 0.7119(5) 0.3988(2) 0.0295(9) Uani 1 1 d . . . . .
H19 H 0.1627 0.6906 0.4427 0.035 Uiso 1 1 calc R . . . .
C2 C 0.0692(3) 0.3901(6) 0.0887(2) 0.0335(10) Uani 1 1 d . . . . .
H2 H 0.0188 0.3297 0.0813 0.040 Uiso 1 1 calc R . . . .
C3 C 0.1014(3) 0.4237(6) 0.0390(2) 0.0336(10) Uani 1 1 d . . . . .
H3 H 0.0738 0.3847 -0.0032 0.040 Uiso 1 1 calc R . . . .
C13 C 0.3927(3) 0.4591(6) 0.3464(2) 0.0328(10) Uani 1 1 d . . . . .
H13 H 0.4160 0.4423 0.3122 0.039 Uiso 1 1 calc R . . . .
C14 C 0.4354(3) 0.3995(6) 0.4065(2) 0.0335(10) Uani 1 1 d . . . . .
H14 H 0.4870 0.3437 0.4137 0.040 Uiso 1 1 calc R . . . .
C4 C 0.1737(3) 0.5142(6) 0.0507(2) 0.0316(11) Uani 1 1 d . . . . .
H4 H 0.1965 0.5390 0.0168 0.038 Uiso 1 1 calc R . . . .
C9 C 0.5360(3) 0.9468(6) 0.1826(2) 0.0351(10) Uani 1 1 d . . . . .
H9 H 0.5270 0.9633 0.2231 0.042 Uiso 1 1 calc R . . . .
C16 C 0.3277(3) 0.5103(5) 0.4451(2) 0.0318(11) Uani 1 1 d . . . . .
H16 H 0.3040 0.5306 0.4789 0.038 Uiso 1 1 calc R . . . .
C21 C -0.0299(3) 0.9613(6) 0.3155(2) 0.0336(10) Uani 1 1 d . . . . .
H21 H -0.0182 0.9852 0.2763 0.040 Uiso 1 1 calc R . . . .
C22 C -0.1014(3) 1.0187(6) 0.3270(2) 0.0369(11) Uani 1 1 d . . . . .
H22 H -0.1407 1.0823 0.2953 0.044 Uiso 1 1 calc R . . . .
C15 C 0.4010(3) 0.4231(6) 0.4564(2) 0.0336(10) Uani 1 1 d . . . . .
H15 H 0.4279 0.3795 0.4980 0.040 Uiso 1 1 calc R . . . .
C23 C -0.1151(4) 0.9831(6) 0.3848(3) 0.0382(11) Uani 1 1 d . . . . .
H23 H -0.1640 1.0209 0.3935 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6170(3) 0.9746(6) 0.1099(2) 0.0379(11) Uani 1 1 d . . . . .
H11 H 0.6651 1.0129 0.1001 0.045 Uiso 1 1 calc R . . . .
C12 C 0.5550(3) 0.8917(6) 0.0641(2) 0.0375(11) Uani 1 1 d . . . . .
H12 H 0.5625 0.8716 0.0232 0.045 Uiso 1 1 calc R . . . .
C25 C 0.3116(4) 0.7585(6) 0.6014(3) 0.0432(12) Uani 1 1 d . . . . .
C10 C 0.6081(4) 1.0011(6) 0.1701(3) 0.0385(12) Uani 1 1 d . . . . .
H10 H 0.6506 1.0556 0.2026 0.046 Uiso 1 1 calc R . . . .
C24 C -0.0561(3) 0.8908(6) 0.4298(2) 0.0376(11) Uani 1 1 d . . . . .
H24 H -0.0655 0.8676 0.4699 0.045 Uiso 1 1 calc R . . . .
C26 C 0.3790(4) 0.7563(8) 0.6614(3) 0.0597(16) Uani 1 1 d . . . . .
H26A H 0.4124 0.6555 0.6633 0.090 Uiso 1 1 calc GR . . . .
H26B H 0.3559 0.7569 0.6977 0.090 Uiso 1 1 calc GR . . . .
H26C H 0.4139 0.8551 0.6637 0.090 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
Cu1 N1 2.053(4) . ?
Cu1 N7 2.037(3) . ?
Cu1 N6 2.062(4) . ?
Cu1 N2 2.045(4) . ?
P1 F1 1.603(3) . ?
P1 F2 1.604(3) . ?
P1 F6 1.598(3) . ?
P1 F4 1.603(3) . ?
P1 F3 1.609(3) . ?
P1 F5 1.601(3) . ?
N4 N3 1.349(5) . ?
N4 C7 1.350(6) . ?
N4 C8 1.438(6) . ?
N1 C5 1.351(6) . ?
N1 C1 1.342(6) . ?
N7 N8 1.313(5) . ?
N7 C18 1.363(5) . ?
N6 C17 1.350(6) . ?
N6 C13 1.330(6) . ?
N2 N3 1.310(6) . ?
N2 C6 1.364(5) . ?
N9 N8 1.356(5) . ?
N9 C20 1.431(6) . ?
N9 C19 1.351(6) . ?
N5 C8 1.320(6) . ?
N5 C12 1.332(7) . ?
N10 C20 1.323(6) . ?
N10 C24 1.333(7) . ?
C18 C17 1.456(7) . ?
C18 C19 1.381(6) . ?
N11 C25 1.148(7) . ?
C6 C5 1.463(6) . ?
C6 C7 1.369(6) . ?
C5 C4 1.379(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(6) . ?
C20 C21 1.384(7) . ?
C17 C16 1.396(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(7) . ?
C19 H19 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.376(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(6) . ?
C4 H4 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.395(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.379(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(7) . ?
C15 H15 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.384(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(7) . ?
C11 C10 1.379(7) . ?
C12 H12 0.9500 . ?
C25 C26 1.454(8) . ?
C10 H10 0.9500 . ?
C24 H24 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
N1 Cu1 N6 131.95(14) . . ?
N7 Cu1 N1 114.62(16) . . ?
N7 Cu1 N6 81.78(15) . . ?
N7 Cu1 N2 140.96(14) . . ?
N2 Cu1 N1 81.73(15) . . ?
N2 Cu1 N6 114.47(15) . . ?
F1 P1 F2 89.94(17) . . ?
F1 P1 F4 89.62(18) . . ?
F1 P1 F3 89.91(17) . . ?
F2 P1 F3 89.17(18) . . ?
F6 P1 F1 89.93(17) . . ?
F6 P1 F2 90.24(17) . . ?
F6 P1 F4 90.57(19) . . ?
F6 P1 F3 179.4(2) . . ?
F6 P1 F5 90.24(17) . . ?
F4 P1 F2 179.08(19) . . ?
F4 P1 F3 90.01(19) . . ?
F5 P1 F1 179.81(19) . . ?
F5 P1 F2 90.15(18) . . ?
F5 P1 F4 90.28(18) . . ?
F5 P1 F3 89.93(18) . . ?
N3 N4 C7 111.1(4) . . ?
N3 N4 C8 121.5(4) . . ?
C7 N4 C8 127.3(4) . . ?
C5 N1 Cu1 113.9(3) . . ?
C1 N1 Cu1 128.2(3) . . ?
C1 N1 C5 117.7(4) . . ?
N8 N7 Cu1 138.0(3) . . ?
N8 N7 C18 110.5(3) . . ?
C18 N7 Cu1 111.1(3) . . ?
C17 N6 Cu1 113.2(3) . . ?
C13 N6 Cu1 128.3(3) . . ?
C13 N6 C17 118.4(4) . . ?
N3 N2 Cu1 138.2(3) . . ?
N3 N2 C6 110.2(4) . . ?
C6 N2 Cu1 110.7(3) . . ?
N8 N9 C20 120.1(4) . . ?
C19 N9 N8 111.8(4) . . ?
C19 N9 C20 128.0(4) . . ?
N7 N8 N9 105.7(3) . . ?
N2 N3 N4 106.2(3) . . ?
C8 N5 C12 116.3(4) . . ?
C20 N10 C24 116.4(4) . . ?
N7 C18 C17 119.1(4) . . ?
N7 C18 C19 107.5(4) . . ?
C19 C18 C17 133.3(4) . . ?
N2 C6 C5 119.2(4) . . ?
N2 C6 C7 107.4(4) . . ?
C7 C6 C5 133.5(4) . . ?
N1 C5 C6 113.9(4) . . ?
N1 C5 C4 122.8(5) . . ?
C4 C5 C6 123.3(4) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(4) . . ?
C2 C1 H1 118.7 . . ?
N10 C20 N9 113.5(4) . . ?
N10 C20 C21 125.2(4) . . ?
C21 C20 N9 121.3(4) . . ?
N6 C17 C18 114.6(4) . . ?
N6 C17 C16 122.0(5) . . ?
C16 C17 C18 123.4(4) . . ?
N4 C7 C6 105.1(4) . . ?
N4 C7 H7 127.5 . . ?
C6 C7 H7 127.5 . . ?
N5 C8 N4 113.4(4) . . ?
N5 C8 C9 126.2(4) . . ?
C9 C8 N4 120.4(4) . . ?
N9 C19 C18 104.4(4) . . ?
N9 C19 H19 127.8 . . ?
C18 C19 H19 127.8 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
N6 C13 H13 118.4 . . ?
N6 C13 C14 123.3(4) . . ?
C14 C13 H13 118.4 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.3(5) . . ?
C15 C14 H14 120.8 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.7 . . ?
C8 C9 H9 122.0 . . ?
C8 C9 C10 116.0(4) . . ?
C10 C9 H9 122.0 . . ?
C17 C16 H16 120.8 . . ?
C15 C16 C17 118.4(4) . . ?
C15 C16 H16 120.8 . . ?
C20 C21 H21 121.5 . . ?
C22 C21 C20 116.9(4) . . ?
C22 C21 H21 121.5 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22 120.3 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.4(5) . . ?
C24 C23 H23 120.8 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.1(5) . . ?
N5 C12 C11 123.3(4) . . ?
N5 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
N11 C25 C26 179.1(6) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(5) . . ?
C11 C10 H10 120.4 . . ?
N10 C24 C23 123.5(4) . . ?
N10 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C5 C6 3.8(5) . . . . ?
Cu1 N1 C5 C4 -177.0(3) . . . . ?
Cu1 N1 C1 C2 175.2(3) . . . . ?
Cu1 N7 N8 N9 172.8(3) . . . . ?
Cu1 N7 C18 C17 4.1(5) . . . . ?
Cu1 N7 C18 C19 -174.9(3) . . . . ?
Cu1 N6 C17 C18 0.2(5) . . . . ?
Cu1 N6 C17 C16 -179.6(3) . . . . ?
Cu1 N6 C13 C14 178.4(3) . . . . ?
Cu1 N2 N3 N4 167.8(3) . . . . ?
Cu1 N2 C6 C5 7.9(5) . . . . ?
Cu1 N2 C6 C7 -171.5(3) . . . . ?
N4 C8 C9 C10 177.1(4) . . . . ?
N1 C5 C4 C3 1.3(7) . . . . ?
N1 C1 C2 C3 0.6(7) . . . . ?
N7 C18 C17 N6 -2.9(6) . . . . ?
N7 C18 C17 C16 176.9(4) . . . . ?
N7 C18 C19 N9 0.2(5) . . . . ?
N6 C17 C16 C15 1.0(7) . . . . ?
N6 C13 C14 C15 0.5(7) . . . . ?
N2 C6 C5 N1 -8.1(6) . . . . ?
N2 C6 C5 C4 172.7(4) . . . . ?
N2 C6 C7 N4 0.4(5) . . . . ?
N9 C20 C21 C22 177.1(4) . . . . ?
N8 N7 C18 C17 178.4(4) . . . . ?
N8 N7 C18 C19 -0.5(5) . . . . ?
N8 N9 C20 N10 171.2(4) . . . . ?
N8 N9 C20 C21 -8.1(6) . . . . ?
N8 N9 C19 C18 0.2(5) . . . . ?
N3 N4 C7 C6 -0.2(5) . . . . ?
N3 N4 C8 N5 177.2(4) . . . . ?
N3 N4 C8 C9 -0.3(6) . . . . ?
N3 N2 C6 C5 179.0(4) . . . . ?
N3 N2 C6 C7 -0.5(5) . . . . ?
N5 C8 C9 C10 0.0(8) . . . . ?
N10 C20 C21 C22 -2.1(7) . . . . ?
C18 N7 N8 N9 0.6(5) . . . . ?
C18 C17 C16 C15 -178.9(4) . . . . ?
C6 N2 N3 N4 0.4(5) . . . . ?
C6 C5 C4 C3 -179.6(4) . . . . ?
C5 N1 C1 C2 0.9(7) . . . . ?
C5 C6 C7 N4 -179.0(5) . . . . ?
C1 N1 C5 C6 178.9(4) . . . . ?
C1 N1 C5 C4 -1.9(7) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C20 N9 N8 N7 -178.0(4) . . . . ?
C20 N9 C19 C18 177.4(4) . . . . ?
C20 N10 C24 C23 -0.2(8) . . . . ?
C20 C21 C22 C23 1.0(7) . . . . ?
C17 N6 C13 C14 2.3(7) . . . . ?
C17 C18 C19 N9 -178.6(5) . . . . ?
C17 C16 C15 C14 1.8(7) . . . . ?
C7 N4 N3 N2 -0.1(5) . . . . ?
C7 N4 C8 N5 1.4(6) . . . . ?
C7 N4 C8 C9 -176.1(4) . . . . ?
C7 C6 C5 N1 171.2(5) . . . . ?
C7 C6 C5 C4 -8.0(8) . . . . ?
C8 N4 N3 N2 -176.5(4) . . . . ?
C8 N4 C7 C6 176.0(4) . . . . ?
C8 N5 C12 C11 -1.0(7) . . . . ?
C8 C9 C10 C11 0.7(7) . . . . ?
C19 N9 N8 N7 -0.6(5) . . . . ?
C19 N9 C20 N10 -5.8(6) . . . . ?
C19 N9 C20 C21 174.9(4) . . . . ?
C19 C18 C17 N6 175.7(5) . . . . ?
C19 C18 C17 C16 -4.5(8) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C13 N6 C17 C18 176.9(4) . . . . ?
C13 N6 C17 C16 -3.0(7) . . . . ?
C13 C14 C15 C16 -2.5(7) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C22 C23 C24 N10 -0.7(8) . . . . ?
C12 N5 C8 N4 -177.1(4) . . . . ?
C12 N5 C8 C9 0.2(7) . . . . ?
C12 C11 C10 C9 -1.4(8) . . . . ?
C10 C11 C12 N5 1.7(8) . . . . ?
C24 N10 C20 N9 -177.5(4) . . . . ?
C24 N10 C20 C21 1.7(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1472700'
_audit_update_record             
;
2016-04-06 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_audit_creation_date             2016-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H9 Cl2 N5 Pt'
_chemical_formula_sum            'C12 H9 Cl2 N5 Pt'
_chemical_formula_weight         489.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.8483(4)
_cell_length_b                   18.6289(10)
_cell_length_c                   9.3808(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.9220(10)
_cell_angle_gamma                90
_cell_volume                     1336.79(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.482
_shelx_estimated_absorpt_T_max   0.245
_shelx_estimated_absorpt_T_min   0.219
_exptl_absorpt_coefficient_mu    10.891
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0705 before and 0.0319 after correction.
The Ratio of minimum to maximum transmission is 0.7902.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34815
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.556
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3914
_reflns_number_total             4103
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.691
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0171
_refine_ls_restrained_S_all      1.260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.4831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0305
_refine_ls_wR_factor_ref         0.0308
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9106(3) 0.35777(12) 0.3947(3) 0.0146(4) Uani 1 1 d . . . . .
H1 H 0.9281 0.3195 0.4633 0.017 Uiso 1 1 calc R . . . .
Cl1 Cl 0.67666(8) 0.47898(3) 0.82437(6) 0.01493(10) Uani 1 1 d . . . . .
N1 N 0.8451(2) 0.42043(10) 0.4308(2) 0.0114(3) Uani 1 1 d . . . . .
Pt1 Pt 0.77226(2) 0.44329(2) 0.62216(2) 0.00996(2) Uani 1 1 d . . . . .
C2 C 0.9533(3) 0.34758(12) 0.2604(3) 0.0165(4) Uani 1 1 d . . . . .
H2 H 1.0008 0.3031 0.2383 0.020 Uiso 1 1 calc R . . . .
Cl2 Cl 0.87631(8) 0.33839(3) 0.73692(7) 0.01785(11) Uani 1 1 d . . . . .
N2 N 0.7063(2) 0.53468(10) 0.5149(2) 0.0109(3) Uani 1 1 d . . . . .
C3 C 0.9261(3) 0.40281(13) 0.1586(3) 0.0165(4) Uani 1 1 d . . . . .
H3 H 0.9528 0.3964 0.0655 0.020 Uiso 1 1 calc R . . . .
N3 N 0.6488(3) 0.59605(10) 0.5540(2) 0.0118(3) Uani 1 1 d . . . . .
C4 C 0.8591(3) 0.46772(12) 0.1947(3) 0.0147(4) Uani 1 1 d . . . . .
H4 H 0.8406 0.5065 0.1271 0.018 Uiso 1 1 calc R . . . .
N4 N 0.6588(3) 0.64135(10) 0.4441(2) 0.0118(3) Uani 1 1 d . . . . .
C5 C 0.8199(3) 0.47500(12) 0.3308(2) 0.0116(4) Uani 1 1 d . . . . .
N5 N 0.6928(3) 0.75992(10) 0.3811(2) 0.0156(4) Uani 1 1 d . . . . .
C6 C 0.7522(3) 0.53973(11) 0.3832(2) 0.0111(4) Uani 1 1 d . . . . .
C7 C 0.7232(3) 0.60946(12) 0.3372(2) 0.0124(4) Uani 1 1 d . . . . .
H7 H 0.7436 0.6306 0.2503 0.015 Uiso 1 1 calc R . . . .
C8 C 0.6107(3) 0.71537(11) 0.4532(2) 0.0124(4) Uani 1 1 d . . . . .
C9 C 0.4872(3) 0.73376(12) 0.5317(3) 0.0150(4) Uani 1 1 d . . . . .
H9 H 0.4330 0.6987 0.5803 0.018 Uiso 1 1 calc R . . . .
C10 C 0.4467(3) 0.80627(12) 0.5355(3) 0.0160(4) Uani 1 1 d . . . . .
H10 H 0.3640 0.8223 0.5886 0.019 Uiso 1 1 calc R . . . .
C11 C 0.5285(3) 0.85500(12) 0.4607(3) 0.0162(4) Uani 1 1 d . . . . .
H11 H 0.5018 0.9047 0.4610 0.019 Uiso 1 1 calc R . . . .
C12 C 0.6499(3) 0.82965(12) 0.3856(3) 0.0169(4) Uani 1 1 d . . . . .
H12 H 0.7054 0.8633 0.3347 0.020 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
C1 H1 0.9500 . ?
C1 N1 1.349(3) . ?
C1 C2 1.387(3) . ?
Cl1 Pt1 2.2891(6) . ?
N1 Pt1 2.0468(19) . ?
N1 C5 1.367(3) . ?
Pt1 Cl2 2.2917(5) . ?
Pt1 N2 1.9862(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
N2 N3 1.311(3) . ?
N2 C6 1.365(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
N3 N4 1.348(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
N4 C7 1.357(3) . ?
N4 C8 1.437(3) . ?
C5 C6 1.448(3) . ?
N5 C8 1.325(3) . ?
N5 C12 1.345(3) . ?
C6 C7 1.372(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(2) . . ?
C2 C1 H1 119.0 . . ?
C1 N1 Pt1 126.68(16) . . ?
C1 N1 C5 118.4(2) . . ?
C5 N1 Pt1 114.91(15) . . ?
Cl1 Pt1 Cl2 90.39(2) . . ?
N1 Pt1 Cl1 174.15(5) . . ?
N1 Pt1 Cl2 95.42(5) . . ?
N2 Pt1 Cl1 94.26(6) . . ?
N2 Pt1 N1 80.01(8) . . ?
N2 Pt1 Cl2 173.69(6) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
N3 N2 Pt1 132.29(15) . . ?
N3 N2 C6 111.70(18) . . ?
C6 N2 Pt1 115.21(14) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
N2 N3 N4 104.44(17) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
N3 N4 C7 112.73(18) . . ?
N3 N4 C8 119.60(19) . . ?
C7 N4 C8 127.61(19) . . ?
N1 C5 C4 122.1(2) . . ?
N1 C5 C6 113.20(19) . . ?
C4 C5 C6 124.7(2) . . ?
C8 N5 C12 115.8(2) . . ?
N2 C6 C5 116.18(19) . . ?
N2 C6 C7 106.96(19) . . ?
C7 C6 C5 136.8(2) . . ?
N4 C7 C6 104.2(2) . . ?
N4 C7 H7 127.9 . . ?
C6 C7 H7 127.9 . . ?
N5 C8 N4 114.0(2) . . ?
N5 C8 C9 126.5(2) . . ?
C9 C8 N4 119.6(2) . . ?
C8 C9 H9 121.8 . . ?
C8 C9 C10 116.4(2) . . ?
C10 C9 H9 121.8 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 H11 120.6 . . ?
N5 C12 C11 123.3(2) . . ?
N5 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?

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
C1 N1 C5 C4 0.2(3) . . . . ?
C1 N1 C5 C6 -178.93(19) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
N1 C1 C2 C3 -0.9(4) . . . . ?
N1 C5 C6 N2 -6.8(3) . . . . ?
N1 C5 C6 C7 171.0(2) . . . . ?
Pt1 N1 C5 C4 -178.67(17) . . . . ?
Pt1 N1 C5 C6 2.2(2) . . . . ?
Pt1 N2 N3 N4 168.83(16) . . . . ?
Pt1 N2 C6 C5 8.2(2) . . . . ?
Pt1 N2 C6 C7 -170.26(14) . . . . ?
C2 C1 N1 Pt1 178.94(17) . . . . ?
C2 C1 N1 C5 0.3(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
N2 N3 N4 C7 -0.5(2) . . . . ?
N2 N3 N4 C8 -177.89(18) . . . . ?
N2 C6 C7 N4 -1.0(2) . . . . ?
C3 C4 C5 N1 0.0(3) . . . . ?
C3 C4 C5 C6 179.0(2) . . . . ?
N3 N2 C6 C5 179.18(18) . . . . ?
N3 N2 C6 C7 0.8(3) . . . . ?
N3 N4 C7 C6 1.0(2) . . . . ?
N3 N4 C8 N5 151.7(2) . . . . ?
N3 N4 C8 C9 -28.8(3) . . . . ?
C4 C5 C6 N2 174.2(2) . . . . ?
C4 C5 C6 C7 -8.0(4) . . . . ?
N4 C8 C9 C10 -179.8(2) . . . . ?
C5 C6 C7 N4 -178.9(2) . . . . ?
N5 C8 C9 C10 -0.4(4) . . . . ?
C6 N2 N3 N4 -0.2(2) . . . . ?
C7 N4 C8 N5 -25.2(3) . . . . ?
C7 N4 C8 C9 154.3(2) . . . . ?
C8 N4 C7 C6 178.1(2) . . . . ?
C8 N5 C12 C11 0.4(4) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C11 C12 N5 0.0(4) . . . . ?
C12 N5 C8 N4 179.3(2) . . . . ?
C12 N5 C8 C9 -0.2(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1472701'
_audit_update_record             
;
2016-04-06 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_audit_creation_date             2016-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H9 Cl2 N5 Pt, C2 H3 N'
_chemical_formula_sum            'C14 H12 Cl2 N6 Pt'
_chemical_formula_weight         530.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5058(4)
_cell_length_b                   24.9233(12)
_cell_length_c                   7.7725(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.421(2)
_cell_angle_gamma                90
_cell_volume                     1588.39(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.340
_exptl_absorpt_coefficient_mu    9.177
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0923 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.6806.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26772
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.634
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2722
_reflns_number_total             3127
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.951
_refine_diff_density_min         -3.974
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3127
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.252
_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)+21.2262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C6, N6A}
{N4, C4A}
{H7A, H7B}
2. Others
 Fixed Sof: N6A(0.3333) N4(0.6666) C6(0.6666) H7B(0.6666) H7A(0.3333)
 C4A(0.3333)
 Fixed Uiso: H1(0.019) H2(0.026) H3(0.023) H4(0.025) H7B(0.02) H7A(0.02)
 H9(0.023) H10(0.027) H11(0.028) H12(0.028) H14A(0.042) H14B(0.042) H14C(0.042)
 Fixed X: H1(0.122) H2(-0.1086) H3(-0.1624) H4(0.0414) H7B(0.2985) H7A(0.2985)
 H9(0.7818) H10(0.9488) H11(0.8564) H12(0.6044) H14A(-0.2351) H14B(-0.3309)
 H14C(-0.2652)
 Fixed Y: H1(0.8605) H2(0.8267) H3(0.734) H4(0.6758) H7B(0.6217) H7A(0.6217)
 H9(0.6547) H10(0.5793) H11(0.4936) H12(0.4851) H14A(0.498) H14B(0.5489)
 H14C(0.5035)
 Fixed Z: H1(0.2654) H2(0.0595) H3(0.0472) H4(0.2204) H7B(0.4511) H7A(0.4511)
 H9(0.8751) H10(0.9902) H11(0.8813) H12(0.6688) H14A(0.2016) H14B(0.2481)
 H14C(0.3955)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1051(10) 0.8229(3) 0.2558(9) 0.0159(16) Uani 1 1 d . . . . .
H1 H 0.1220 0.8605 0.2654 0.019 Uiso 1 1 calc R . . . .
Cl1 Cl 0.6568(2) 0.83394(8) 0.7559(2) 0.0184(4) Uani 1 1 d . . . . .
N1 N 0.2155(8) 0.7899(3) 0.3589(8) 0.0145(13) Uani 1 1 d . . . . .
Pt1 Pt 0.41997(4) 0.81436(2) 0.54496(4) 0.01388(10) Uani 1 1 d . . . . .
C2 C -0.0341(11) 0.8028(3) 0.1347(10) 0.0216(19) Uani 1 1 d . . . . .
H2 H -0.1086 0.8267 0.0595 0.026 Uiso 1 1 calc R . . . .
Cl2 Cl 0.3582(3) 0.90383(8) 0.5136(3) 0.0238(4) Uani 1 1 d . . . . .
N6A N 0.3233(9) 0.7054(3) 0.4594(9) 0.0140(15) Uani 0.3333 1 d . U P A 1
C3 C -0.0645(10) 0.7480(3) 0.1234(10) 0.0192(17) Uani 1 1 d . . . . .
H3 H -0.1624 0.7340 0.0472 0.023 Uiso 1 1 calc R . . . .
N2 N 0.4505(8) 0.7351(2) 0.5642(8) 0.0121(13) Uani 1 1 d . . . . .
C4 C 0.0549(11) 0.7136(4) 0.2289(10) 0.0212(18) Uani 1 1 d . . . . .
H4 H 0.0414 0.6758 0.2204 0.025 Uiso 1 1 calc R . . . .
N3 N 0.5637(8) 0.7045(3) 0.6630(8) 0.0151(14) Uani 1 1 d . . . . .
C5 C 0.1918(10) 0.7358(3) 0.3448(10) 0.0170(17) Uani 1 1 d . . . . .
N4 N 0.5091(9) 0.6540(3) 0.6195(8) 0.0140(15) Uani 0.6666 1 d . U P A 2
C6 C 0.3233(9) 0.7054(3) 0.4594(9) 0.0140(15) Uani 0.6666 1 d . U P A 2
N5 N 0.5531(9) 0.5622(3) 0.6396(9) 0.0200(15) Uani 1 1 d . . . . .
C7 C 0.3613(10) 0.6525(3) 0.4983(10) 0.0164(17) Uani 1 1 d . . . . .
H7B H 0.2985 0.6217 0.4511 0.020 Uiso 0.6666 1 calc R . P A 2
H7A H 0.2985 0.6217 0.4511 0.020 Uiso 0.3333 1 calc R . P A 1
C4A C 0.5091(9) 0.6540(3) 0.6195(8) 0.0140(15) Uani 0.3333 1 d . U P A 1
C8 C 0.6096(11) 0.6098(3) 0.7044(10) 0.0178(17) Uani 1 1 d . . . . .
C9 C 0.7509(11) 0.6194(3) 0.8336(10) 0.0194(17) Uani 1 1 d . . . . .
H9 H 0.7818 0.6547 0.8751 0.023 Uiso 1 1 calc R . . . .
C10 C 0.8480(11) 0.5750(3) 0.9022(11) 0.0225(18) Uani 1 1 d . . . . .
H10 H 0.9488 0.5793 0.9902 0.027 Uiso 1 1 calc R . . . .
C11 C 0.7932(11) 0.5246(3) 0.8382(11) 0.0230(19) Uani 1 1 d . . . . .
H11 H 0.8564 0.4936 0.8813 0.028 Uiso 1 1 calc R . . . .
C12 C 0.6431(11) 0.5199(3) 0.7087(11) 0.0232(19) Uani 1 1 d . . . . .
H12 H 0.6044 0.4851 0.6688 0.028 Uiso 1 1 calc R . . . .
N6 N 0.0301(10) 0.5749(3) 0.4033(11) 0.0347(19) Uani 1 1 d . . . . .
C13 C -0.0889(12) 0.5521(3) 0.3576(12) 0.0249(19) Uani 1 1 d . . . . .
C14 C -0.2426(12) 0.5233(4) 0.2956(12) 0.028(2) Uani 1 1 d . . . . .
H14A H -0.2351 0.4980 0.2016 0.042 Uiso 1 1 calc GR . . . .
H14B H -0.3309 0.5489 0.2481 0.042 Uiso 1 1 calc GR . . . .
H14C H -0.2652 0.5035 0.3955 0.042 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
C1 H1 0.9500 . ?
C1 N1 1.341(10) . ?
C1 C2 1.395(11) . ?
Cl1 Pt1 2.2864(19) . ?
N1 Pt1 2.037(6) . ?
N1 C5 1.365(10) . ?
Pt1 Cl2 2.289(2) . ?
Pt1 N2 1.992(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(11) . ?
N6A N2 1.383(9) . ?
N6A C5 1.445(11) . ?
N6A C7 1.373(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.411(12) . ?
N2 N3 1.306(9) . ?
N2 C6 1.383(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(11) . ?
N3 N4 1.352(9) . ?
N3 C4A 1.352(9) . ?
C5 C6 1.445(11) . ?
N4 C7 1.356(11) . ?
N4 C8 1.443(10) . ?
C6 C7 1.373(11) . ?
N5 C8 1.326(10) . ?
N5 C12 1.330(11) . ?
C7 H7B 0.9500 . ?
C7 H7A 0.9500 . ?
C7 C4A 1.356(11) . ?
C4A C8 1.443(10) . ?
C8 C9 1.367(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(12) . ?
C12 H12 0.9500 . ?
N6 C13 1.132(12) . ?
C13 C14 1.458(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.1(7) . . ?
C2 C1 H1 119.4 . . ?
C1 N1 Pt1 124.8(5) . . ?
C1 N1 C5 119.5(7) . . ?
C5 N1 Pt1 115.6(5) . . ?
Cl1 Pt1 Cl2 90.11(7) . . ?
N1 Pt1 Cl1 174.87(19) . . ?
N1 Pt1 Cl2 95.01(19) . . ?
N2 Pt1 Cl1 94.89(18) . . ?
N2 Pt1 N1 80.0(2) . . ?
N2 Pt1 Cl2 174.43(19) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(8) . . ?
C3 C2 H2 119.8 . . ?
N2 N6A C5 116.0(6) . . ?
C7 N6A N2 106.5(6) . . ?
C7 N6A C5 137.5(7) . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.8(8) . . ?
C4 C3 H3 121.1 . . ?
N6A N2 Pt1 114.9(5) . . ?
N3 N2 Pt1 133.2(5) . . ?
N3 N2 N6A 111.8(6) . . ?
N3 N2 C6 111.8(6) . . ?
C6 N2 Pt1 114.9(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(8) . . ?
C5 C4 H4 120.4 . . ?
N2 N3 N4 104.3(6) . . ?
N2 N3 C4A 104.3(6) . . ?
N1 C5 N6A 113.2(7) . . ?
N1 C5 C4 121.8(8) . . ?
N1 C5 C6 113.2(7) . . ?
C4 C5 N6A 124.9(7) . . ?
C4 C5 C6 124.9(7) . . ?
N3 N4 C7 113.2(7) . . ?
N3 N4 C8 118.3(6) . . ?
C7 N4 C8 128.5(7) . . ?
N2 C6 C5 116.0(6) . . ?
C7 C6 N2 106.5(6) . . ?
C7 C6 C5 137.5(7) . . ?
C8 N5 C12 116.3(7) . . ?
N6A C7 H7A 127.9 . . ?
N4 C7 C6 104.2(7) . . ?
N4 C7 H7B 127.9 . . ?
C6 C7 H7B 127.9 . . ?
C4A C7 N6A 104.2(7) . . ?
C4A C7 H7A 127.9 . . ?
N3 C4A C7 113.2(7) . . ?
N3 C4A C8 118.3(6) . . ?
C7 C4A C8 128.5(7) . . ?
N5 C8 N4 113.5(7) . . ?
N5 C8 C4A 113.5(7) . . ?
N5 C8 C9 126.4(8) . . ?
C9 C8 N4 120.1(7) . . ?
C9 C8 C4A 120.1(7) . . ?
C8 C9 H9 121.4 . . ?
C8 C9 C10 117.2(8) . . ?
C10 C9 H9 121.4 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.2(8) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.1(8) . . ?
C12 C11 H11 120.4 . . ?
N5 C12 C11 122.7(8) . . ?
N5 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N6 C13 C14 178.9(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
C1 N1 C5 N6A 178.0(7) . . . . ?
C1 N1 C5 C4 -1.3(11) . . . . ?
C1 N1 C5 C6 178.0(7) . . . . ?
C1 C2 C3 C4 -4.2(12) . . . . ?
N1 C1 C2 C3 2.5(12) . . . . ?
N1 C5 C6 N2 0.1(10) . . . . ?
N1 C5 C6 C7 179.6(9) . . . . ?
Pt1 N1 C5 N6A -3.3(8) . . . . ?
Pt1 N1 C5 C4 177.5(6) . . . . ?
Pt1 N1 C5 C6 -3.3(8) . . . . ?
Pt1 N2 N3 N4 176.8(6) . . . . ?
Pt1 N2 N3 C4A 176.8(6) . . . . ?
Pt1 N2 C6 C5 3.3(8) . . . . ?
Pt1 N2 C6 C7 -176.4(5) . . . . ?
C2 C1 N1 Pt1 -178.3(6) . . . . ?
C2 C1 N1 C5 0.3(11) . . . . ?
C2 C3 C4 C5 3.3(11) . . . . ?
N6A N2 N3 C4A 0.7(8) . . . . ?
N6A C7 C4A N3 1.9(9) . . . . ?
N6A C7 C4A C8 -178.6(7) . . . . ?
C3 C4 C5 N1 -0.6(11) . . . . ?
C3 C4 C5 N6A -179.7(7) . . . . ?
C3 C4 C5 C6 -179.7(7) . . . . ?
N2 N6A C5 N1 0.1(10) . . . . ?
N2 N6A C5 C4 179.3(7) . . . . ?
N2 N6A C7 C4A -1.4(8) . . . . ?
N2 N3 N4 C7 -1.7(8) . . . . ?
N2 N3 N4 C8 178.8(6) . . . . ?
N2 N3 C4A C7 -1.7(8) . . . . ?
N2 N3 C4A C8 178.8(6) . . . . ?
N2 C6 C7 N4 -1.4(8) . . . . ?
C4 C5 C6 N2 179.3(7) . . . . ?
C4 C5 C6 C7 -1.2(15) . . . . ?
N3 N2 C6 C5 -179.9(6) . . . . ?
N3 N2 C6 C7 0.4(9) . . . . ?
N3 N4 C7 C6 1.9(9) . . . . ?
N3 N4 C8 N5 -173.6(7) . . . . ?
N3 N4 C8 C9 4.1(11) . . . . ?
N3 C4A C8 N5 -173.6(7) . . . . ?
N3 C4A C8 C9 4.1(11) . . . . ?
C5 N6A N2 Pt1 3.3(8) . . . . ?
C5 N6A N2 N3 -179.9(6) . . . . ?
C5 N6A C7 C4A 179.1(9) . . . . ?
C5 C6 C7 N4 179.1(9) . . . . ?
N4 C8 C9 C10 -175.9(7) . . . . ?
C6 N2 N3 N4 0.7(8) . . . . ?
N5 C8 C9 C10 1.6(13) . . . . ?
C7 N6A N2 Pt1 -176.4(5) . . . . ?
C7 N6A N2 N3 0.4(9) . . . . ?
C7 N6A C5 N1 179.6(9) . . . . ?
C7 N6A C5 C4 -1.2(15) . . . . ?
C7 N4 C8 N5 6.9(11) . . . . ?
C7 N4 C8 C9 -175.3(8) . . . . ?
C7 C4A C8 N5 6.9(11) . . . . ?
C7 C4A C8 C9 -175.3(8) . . . . ?
C4A C8 C9 C10 -175.9(7) . . . . ?
C8 N4 C7 C6 -178.6(7) . . . . ?
C8 N5 C12 C11 -2.4(12) . . . . ?
C8 C9 C10 C11 -1.5(12) . . . . ?
C9 C10 C11 C12 -0.3(13) . . . . ?
C10 C11 C12 N5 2.4(13) . . . . ?
C12 N5 C8 N4 178.0(7) . . . . ?
C12 N5 C8 C4A 178.0(7) . . . . ?
C12 N5 C8 C9 0.4(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT972_3                   
;
PROBLEM: Check Calcd Residual Density 1.68A From C10 -4.06 eA-3
RESPONSE: The largest positive and negative Fourier residual peaks were located
at an additional disordered position for Pt1 (See Figure) which, due to the relatively
poor quality of the sample, could not be independently modelled.
;
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1472702'
_audit_update_record             
;
2016-04-06 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_audit_creation_date             2016-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Co N12 O6'
_chemical_formula_sum            'C24 H18 Co N12 O6'
_chemical_formula_weight         629.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.454(2)
_cell_length_b                   8.717(3)
_cell_length_c                   19.132(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.314(6)
_cell_angle_gamma                90
_cell_volume                     1237.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.2925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1687 before and 0.1075 after correction.
The Ratio of minimum to maximum transmission is 0.3924.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1669
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17941
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.123
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1703
_reflns_number_total             2673
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.461
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1029P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1866
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C3(H3), C11(H11), C12(H12), C1(H1), C7(H7), C2(H2), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.0000 0.0199(3) Uani 1 2 d S T P . .
O1 O 0.6245(4) 0.2017(4) 0.03817(17) 0.0270(8) Uani 1 1 d . . . . .
N2 N 0.6796(5) -0.1495(4) 0.0578(2) 0.0229(9) Uani 1 1 d . . . . .
N4 N 0.8706(5) -0.3048(4) 0.1059(2) 0.0235(9) Uani 1 1 d . . . . .
N3 N 0.8333(5) -0.2148(4) 0.0502(2) 0.0235(9) Uani 1 1 d . . . . .
N1 N 0.3642(5) -0.0392(4) 0.0912(2) 0.0215(9) Uani 1 1 d . . . . .
N5 N 1.0655(5) -0.4510(5) 0.1790(2) 0.0259(9) Uani 1 1 d . . . . .
C5 C 0.4448(6) -0.1374(5) 0.1383(2) 0.0205(10) Uani 1 1 d . . . . .
O2 O 0.6874(5) 0.1397(4) 0.14791(17) 0.0323(8) Uani 1 1 d . . . . .
C8 C 1.0336(6) -0.3928(5) 0.1155(2) 0.0223(10) Uani 1 1 d . . . . .
C6 C 0.6155(6) -0.2001(5) 0.1190(2) 0.0233(10) Uani 1 1 d . . . . .
C4 C 0.3745(6) -0.1731(5) 0.2008(2) 0.0232(10) Uani 1 1 d . . . . .
H4 H 0.4339 -0.2440 0.2328 0.028 Uiso 1 1 calc R . . . .
N6 N 0.7034(6) 0.2265(5) 0.0979(2) 0.0289(10) Uani 1 1 d . . . . .
C9 C 1.1423(6) -0.4104(6) 0.0610(3) 0.0272(11) Uani 1 1 d . . . . .
H9 H 1.1140 -0.3631 0.0167 0.033 Uiso 1 1 calc R . . . .
C3 C 0.2155(6) -0.1033(5) 0.2156(2) 0.0256(11) Uani 1 1 d . . . . .
H3 H 0.1650 -0.1246 0.2584 0.031 Uiso 1 1 calc R . . . .
C11 C 1.3300(7) -0.5640(6) 0.1397(3) 0.0321(12) Uani 1 1 d . . . . .
H11 H 1.4334 -0.6268 0.1497 0.039 Uiso 1 1 calc R . . . .
C12 C 1.2144(6) -0.5363(6) 0.1908(3) 0.0298(12) Uani 1 1 d . . . . .
H12 H 1.2419 -0.5796 0.2361 0.036 Uiso 1 1 calc R . . . .
C1 C 0.2101(6) 0.0277(5) 0.1061(2) 0.0238(10) Uani 1 1 d . . . . .
H1 H 0.1526 0.0983 0.0735 0.029 Uiso 1 1 calc R . . . .
C7 C 0.7388(6) -0.2988(5) 0.1504(2) 0.0244(10) Uani 1 1 d . . . . .
H7 H 0.7340 -0.3516 0.1936 0.029 Uiso 1 1 calc R . . . .
O3 O 0.7883(8) 0.3471(6) 0.1067(2) 0.088(2) Uani 1 1 d . . . . .
C2 C 0.1317(6) -0.0030(5) 0.1680(2) 0.0249(10) Uani 1 1 d . . . . .
H2 H 0.0218 0.0449 0.1771 0.030 Uiso 1 1 calc R . . . .
C10 C 1.2938(6) -0.5002(6) 0.0747(3) 0.0305(11) Uani 1 1 d . . . . .
H10 H 1.3724 -0.5176 0.0392 0.037 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
Co1 O1 2.088(3) . ?
Co1 O1 2.088(3) 3_655 ?
Co1 N2 2.107(4) 3_655 ?
Co1 N2 2.107(4) . ?
Co1 N1 2.124(4) 3_655 ?
Co1 N1 2.124(4) . ?
O1 N6 1.254(5) . ?
N2 N3 1.299(5) . ?
N2 C6 1.378(6) . ?
N4 N3 1.331(5) . ?
N4 C8 1.434(6) . ?
N4 C7 1.360(6) . ?
N1 C5 1.344(6) . ?
N1 C1 1.343(6) . ?
N5 C8 1.318(6) . ?
N5 C12 1.338(6) . ?
C5 C6 1.463(6) . ?
C5 C4 1.385(6) . ?
O2 N6 1.235(5) . ?
C8 C9 1.386(6) . ?
C6 C7 1.358(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(7) . ?
N6 O3 1.231(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.370(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(7) . ?
C11 C10 1.366(7) . ?
C12 H12 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.394(7) . ?
C7 H7 0.9500 . ?
C2 H2 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.00(17) . 3_655 ?
O1 Co1 N2 84.44(14) 3_655 . ?
O1 Co1 N2 95.56(14) . . ?
O1 Co1 N2 95.56(14) 3_655 3_655 ?
O1 Co1 N2 84.44(14) . 3_655 ?
O1 Co1 N1 85.50(13) . 3_655 ?
O1 Co1 N1 94.50(13) 3_655 3_655 ?
O1 Co1 N1 85.50(13) 3_655 . ?
O1 Co1 N1 94.50(13) . . ?
N2 Co1 N2 180.0 3_655 . ?
N2 Co1 N1 78.31(14) . . ?
N2 Co1 N1 78.31(14) 3_655 3_655 ?
N2 Co1 N1 101.69(14) 3_655 . ?
N2 Co1 N1 101.68(14) . 3_655 ?
N1 Co1 N1 180.0 3_655 . ?
N6 O1 Co1 128.3(3) . . ?
N3 N2 Co1 137.4(3) . . ?
N3 N2 C6 109.5(4) . . ?
C6 N2 Co1 113.0(3) . . ?
N3 N4 C8 122.0(4) . . ?
N3 N4 C7 111.7(4) . . ?
C7 N4 C8 126.4(4) . . ?
N2 N3 N4 106.9(3) . . ?
C5 N1 Co1 115.9(3) . . ?
C1 N1 Co1 126.0(3) . . ?
C1 N1 C5 118.1(4) . . ?
C8 N5 C12 116.4(4) . . ?
N1 C5 C6 114.4(4) . . ?
N1 C5 C4 122.8(4) . . ?
C4 C5 C6 122.8(4) . . ?
N5 C8 N4 113.7(4) . . ?
N5 C8 C9 125.6(4) . . ?
C9 C8 N4 120.7(4) . . ?
N2 C6 C5 118.3(4) . . ?
C7 C6 N2 107.7(4) . . ?
C7 C6 C5 133.9(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4 120.7 . . ?
O2 N6 O1 122.0(4) . . ?
O3 N6 O1 117.7(4) . . ?
O3 N6 O2 120.1(4) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 C8 116.5(4) . . ?
C10 C9 H9 121.8 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.3(5) . . ?
N5 C12 C11 122.7(5) . . ?
N5 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(4) . . ?
C2 C1 H1 118.9 . . ?
N4 C7 H7 127.9 . . ?
C6 C7 N4 104.2(4) . . ?
C6 C7 H7 127.9 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.2 . . ?

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
Co1 O1 N6 O2 -14.5(6) . . . . ?
Co1 O1 N6 O3 170.6(4) . . . . ?
Co1 N2 N3 N4 -176.6(3) . . . . ?
Co1 N2 C6 C5 -4.5(5) . . . . ?
Co1 N2 C6 C7 178.0(3) . . . . ?
Co1 N1 C5 C6 0.7(5) . . . . ?
Co1 N1 C5 C4 179.1(3) . . . . ?
Co1 N1 C1 C2 -178.9(3) . . . . ?
N2 C6 C7 N4 -0.9(5) . . . . ?
N4 C8 C9 C10 -178.4(4) . . . . ?
N3 N2 C6 C5 178.6(4) . . . . ?
N3 N2 C6 C7 1.1(5) . . . . ?
N3 N4 C8 N5 167.4(4) . . . . ?
N3 N4 C8 C9 -12.3(6) . . . . ?
N3 N4 C7 C6 0.4(5) . . . . ?
N1 C5 C6 N2 2.6(6) . . . . ?
N1 C5 C6 C7 179.3(5) . . . . ?
N1 C5 C4 C3 -0.8(7) . . . . ?
N1 C1 C2 C3 0.8(7) . . . . ?
N5 C8 C9 C10 1.9(7) . . . . ?
C5 N1 C1 C2 -0.7(6) . . . . ?
C5 C6 C7 N4 -177.8(5) . . . . ?
C5 C4 C3 C2 0.8(7) . . . . ?
C8 N4 N3 N2 -178.8(4) . . . . ?
C8 N4 C7 C6 179.4(4) . . . . ?
C8 N5 C12 C11 -0.3(7) . . . . ?
C8 C9 C10 C11 -0.9(7) . . . . ?
C6 N2 N3 N4 -0.8(5) . . . . ?
C6 C5 C4 C3 177.5(4) . . . . ?
C4 C5 C6 N2 -175.8(4) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
C4 C3 C2 C1 -0.8(7) . . . . ?
C12 N5 C8 N4 179.0(4) . . . . ?
C12 N5 C8 C9 -1.3(7) . . . . ?
C12 C11 C10 C9 -0.5(8) . . . . ?
C1 N1 C5 C6 -177.7(4) . . . . ?
C1 N1 C5 C4 0.7(6) . . . . ?
C7 N4 N3 N2 0.3(5) . . . . ?
C7 N4 C8 N5 -11.6(6) . . . . ?
C7 N4 C8 C9 168.7(4) . . . . ?
C10 C11 C12 N5 1.2(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1472703'
_audit_update_record             
;
2016-04-06 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_audit_creation_date             2016-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 Ag2 N20, 2(F6 Sb)'
_chemical_formula_sum            'C48 H36 Ag2 F12 N20 Sb2'
_chemical_formula_weight         1580.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   7.9055(7)
_cell_length_b                   14.7905(14)
_cell_length_c                   22.650(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.542(2)
_cell_angle_gamma                90
_cell_volume                     2645.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    1.840
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0586 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.8761.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39537
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.788
_diffrn_reflns_theta_min         1.645
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5100
_reflns_number_total             6892
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+8.8924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0973
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H7(0.025) H19(0.024) H16(0.027) H21(0.029) H4(0.032) H14(0.033)
 H15(0.033) H23(0.034) H2(0.036) H13(0.031) H12(0.034) H22(0.034) H24(0.033)
 H9(0.034) H1(0.034) H11(0.037) H3(0.038) H10(0.041)
 Fixed X: H7(0.334) H19(1.0709) H16(1.1177) H21(0.8461) H4(0.3309) H14(0.964)
 H15(1.1348) H23(1.0558) H2(0.4249) H13(0.7792) H12(0.2647) H22(0.8995)
 H24(1.1469) H9(0.6072) H1(0.5573) H11(0.4024) H3(0.3141) H10(0.5765)
 Fixed Y: H7(0.8494) H19(0.2733) H16(0.3849) H21(0.2419) H4(0.771) H14(0.622)
 H15(0.4919) H23(-0.0088) H2(0.5341) H13(0.6398) H12(1.0913) H22(0.1048)
 H24(0.0154) H9(0.8633) H1(0.4826) H11(1.1144) H3(0.6813) H10(0.9992)
 Fixed Z: H7(0.4592) H19(0.5536) H16(0.6377) H21(0.3629) H4(0.3602)
 H14(0.7069) H15(0.7138) H23(0.3642) H2(0.2783) H13(0.6251) H12(0.5653)
 H22(0.3137) H24(0.4616) H9(0.6434) H1(0.3654) H11(0.6563) H3(0.2747)
 H10(0.6976)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.43092(4) 0.69015(2) 0.76266(2) 0.02186(8) Uani 1 1 d . . . . .
Ag1 Ag 0.67155(5) 0.54468(2) 0.49563(2) 0.02801(10) Uani 1 1 d . . . . .
F6 F 0.3695(4) 0.56838(17) 0.77278(12) 0.0296(6) Uani 1 1 d . . . . .
F5 F 0.4323(4) 0.70671(19) 0.84476(12) 0.0377(7) Uani 1 1 d . . . . .
F1 F 0.4922(4) 0.81113(18) 0.75244(13) 0.0370(7) Uani 1 1 d . . . . .
F3 F 0.4302(4) 0.6724(2) 0.68112(12) 0.0383(7) Uani 1 1 d . . . . .
F2 F 0.2014(4) 0.7228(2) 0.75738(14) 0.0402(7) Uani 1 1 d . . . . .
F4 F 0.6595(4) 0.6563(2) 0.76966(15) 0.0419(8) Uani 1 1 d . . . . .
N9 N 0.9356(4) 0.2823(2) 0.47307(15) 0.0184(7) Uani 1 1 d . . . . .
N4 N 0.4789(5) 0.8287(2) 0.53662(16) 0.0218(8) Uani 1 1 d . . . . .
N5 N 0.3576(5) 0.9697(2) 0.54866(17) 0.0226(8) Uani 1 1 d . . . . .
N10 N 1.0525(5) 0.1387(2) 0.47068(16) 0.0228(8) Uani 1 1 d . . . . .
N7 N 0.8225(5) 0.4098(2) 0.48868(16) 0.0214(8) Uani 1 1 d . . . . .
N8 N 0.8284(5) 0.3453(2) 0.44926(16) 0.0222(8) Uani 1 1 d . . . . .
N6 N 0.8389(5) 0.5269(2) 0.58310(16) 0.0216(8) Uani 1 1 d . . . . .
N1 N 0.5239(5) 0.5931(2) 0.41355(18) 0.0248(8) Uani 1 1 d . . . . .
N3 N 0.5858(5) 0.7623(3) 0.55473(17) 0.0267(8) Uani 1 1 d . . . . .
N2 N 0.5862(5) 0.7026(3) 0.51202(17) 0.0271(8) Uani 1 1 d . . . . .
C18 C 0.9236(5) 0.3892(3) 0.53740(18) 0.0178(8) Uani 1 1 d . . . . .
C6 C 0.4800(5) 0.7311(3) 0.46599(19) 0.0196(8) Uani 1 1 d . . . . .
C7 C 0.4113(5) 0.8127(3) 0.48173(19) 0.0210(8) Uani 1 1 d . . . . .
H7 H 0.3340 0.8494 0.4592 0.025 Uiso 1 1 calc R . . . .
C17 C 0.9380(5) 0.4525(3) 0.58762(19) 0.0187(8) Uani 1 1 d . . . . .
C8 C 0.4588(6) 0.9067(3) 0.5732(2) 0.0232(9) Uani 1 1 d . . . . .
C19 C 0.9958(5) 0.3063(3) 0.52773(18) 0.0203(8) Uani 1 1 d . . . . .
H19 H 1.0709 0.2733 0.5536 0.024 Uiso 1 1 calc R . . . .
C20 C 0.9665(5) 0.2014(3) 0.44020(19) 0.0210(9) Uani 1 1 d . . . . .
C16 C 1.0493(6) 0.4378(3) 0.63566(19) 0.0221(9) Uani 1 1 d . . . . .
H16 H 1.1177 0.3849 0.6377 0.027 Uiso 1 1 calc R . . . .
C21 C 0.9067(6) 0.1940(3) 0.38219(19) 0.0238(9) Uani 1 1 d . . . . .
H21 H 0.8461 0.2419 0.3629 0.029 Uiso 1 1 calc R . . . .
C5 C 0.4592(5) 0.6774(3) 0.4115(2) 0.0222(9) Uani 1 1 d . . . . .
C4 C 0.3779(6) 0.7119(3) 0.3605(2) 0.0263(10) Uani 1 1 d . . . . .
H4 H 0.3309 0.7710 0.3602 0.032 Uiso 1 1 calc R . . . .
C14 C 0.9585(6) 0.5775(3) 0.6766(2) 0.0275(10) Uani 1 1 d . . . . .
H14 H 0.9640 0.6220 0.7069 0.033 Uiso 1 1 calc R . . . .
C15 C 1.0593(6) 0.5009(3) 0.6805(2) 0.0274(10) Uani 1 1 d . . . . .
H15 H 1.1348 0.4919 0.7138 0.033 Uiso 1 1 calc R . . . .
C23 C 1.0307(6) 0.0465(3) 0.3833(2) 0.0283(10) Uani 1 1 d . . . . .
H23 H 1.0558 -0.0088 0.3642 0.034 Uiso 1 1 calc R . . . .
C2 C 0.4329(6) 0.5721(3) 0.3121(2) 0.0297(10) Uani 1 1 d . . . . .
H2 H 0.4249 0.5341 0.2783 0.036 Uiso 1 1 calc R . . . .
C13 C 0.8496(6) 0.5877(3) 0.6276(2) 0.0260(10) Uani 1 1 d . . . . .
H13 H 0.7792 0.6398 0.6251 0.031 Uiso 1 1 calc R . . . .
C12 C 0.3376(6) 1.0453(3) 0.5810(2) 0.0284(10) Uani 1 1 d . . . . .
H12 H 0.2647 1.0913 0.5653 0.034 Uiso 1 1 calc R . . . .
C22 C 0.9393(6) 0.1138(3) 0.3534(2) 0.0282(10) Uani 1 1 d . . . . .
H22 H 0.8995 0.1048 0.3137 0.034 Uiso 1 1 calc R . . . .
C24 C 1.0844(6) 0.0616(3) 0.4414(2) 0.0274(10) Uani 1 1 d . . . . .
H24 H 1.1469 0.0154 0.4616 0.033 Uiso 1 1 calc R . . . .
C9 C 0.5403(6) 0.9119(3) 0.6280(2) 0.0284(10) Uani 1 1 d . . . . .
H9 H 0.6072 0.8633 0.6434 0.034 Uiso 1 1 calc R . . . .
C1 C 0.5109(6) 0.5419(3) 0.3643(2) 0.0285(10) Uani 1 1 d . . . . .
H1 H 0.5573 0.4826 0.3654 0.034 Uiso 1 1 calc R . . . .
C11 C 0.4175(6) 1.0593(3) 0.6356(2) 0.0309(11) Uani 1 1 d . . . . .
H11 H 0.4024 1.1144 0.6563 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3667(6) 0.6586(3) 0.3102(2) 0.0315(11) Uani 1 1 d . . . . .
H3 H 0.3141 0.6813 0.2747 0.038 Uiso 1 1 calc R . . . .
C10 C 0.5206(7) 0.9914(4) 0.6600(2) 0.0345(11) Uani 1 1 d . . . . .
H10 H 0.5765 0.9992 0.6976 0.041 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
Sb1 F6 1.882(3) . ?
Sb1 F5 1.875(3) . ?
Sb1 F1 1.871(3) . ?
Sb1 F3 1.865(3) . ?
Sb1 F2 1.877(3) . ?
Sb1 F4 1.875(3) . ?
Ag1 Ag1 3.0315(8) 3_666 ?
Ag1 N7 2.333(3) . ?
Ag1 N6 2.348(4) . ?
Ag1 N1 2.267(4) . ?
Ag1 N2 2.464(4) . ?
N9 N8 1.355(5) . ?
N9 C19 1.354(5) . ?
N9 C20 1.436(5) . ?
N4 N3 1.348(5) . ?
N4 C7 1.352(6) . ?
N4 C8 1.434(6) . ?
N5 C8 1.334(6) . ?
N5 C12 1.349(6) . ?
N10 C20 1.325(5) . ?
N10 C24 1.349(6) . ?
N7 N8 1.310(5) . ?
N7 C18 1.368(5) . ?
N6 C17 1.352(5) . ?
N6 C13 1.352(6) . ?
N1 C5 1.348(5) . ?
N1 C1 1.349(6) . ?
N3 N2 1.310(5) . ?
N2 C6 1.375(6) . ?
C18 C17 1.474(6) . ?
C18 C19 1.374(6) . ?
C6 C7 1.377(6) . ?
C6 C5 1.470(6) . ?
C7 H7 0.9500 . ?
C17 C16 1.386(6) . ?
C8 C9 1.374(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(6) . ?
C5 C4 1.394(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(7) . ?
C14 C13 1.382(7) . ?
C15 H15 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.388(7) . ?
C23 C24 1.383(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.381(7) . ?
C2 C3 1.383(7) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.381(7) . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.394(7) . ?
C1 H1 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.391(7) . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F5 Sb1 F6 89.69(12) . . ?
F5 Sb1 F2 89.59(14) . . ?
F1 Sb1 F6 179.87(14) . . ?
F1 Sb1 F5 90.43(13) . . ?
F1 Sb1 F2 90.04(14) . . ?
F1 Sb1 F4 90.68(14) . . ?
F3 Sb1 F6 89.79(12) . . ?
F3 Sb1 F5 179.38(13) . . ?
F3 Sb1 F1 90.09(13) . . ?
F3 Sb1 F2 90.74(14) . . ?
F3 Sb1 F4 90.38(14) . . ?
F2 Sb1 F6 90.03(13) . . ?
F4 Sb1 F6 89.26(13) . . ?
F4 Sb1 F5 89.29(14) . . ?
F4 Sb1 F2 178.67(14) . . ?
N7 Ag1 Ag1 95.37(9) . 3_666 ?
N7 Ag1 N6 71.96(12) . . ?
N7 Ag1 N2 164.75(13) . . ?
N6 Ag1 Ag1 111.61(9) . 3_666 ?
N6 Ag1 N2 97.29(13) . . ?
N1 Ag1 Ag1 76.22(10) . 3_666 ?
N1 Ag1 N7 117.45(13) . . ?
N1 Ag1 N6 167.91(13) . . ?
N1 Ag1 N2 71.92(13) . . ?
N2 Ag1 Ag1 98.73(10) . 3_666 ?
N8 N9 C20 119.0(3) . . ?
C19 N9 N8 111.8(3) . . ?
C19 N9 C20 129.2(4) . . ?
N3 N4 C7 111.7(4) . . ?
N3 N4 C8 119.6(4) . . ?
C7 N4 C8 128.5(4) . . ?
C8 N5 C12 115.8(4) . . ?
C20 N10 C24 115.9(4) . . ?
N8 N7 Ag1 134.7(3) . . ?
N8 N7 C18 110.5(3) . . ?
C18 N7 Ag1 114.8(3) . . ?
N7 N8 N9 105.7(3) . . ?
C17 N6 Ag1 117.3(3) . . ?
C13 N6 Ag1 124.7(3) . . ?
C13 N6 C17 117.9(4) . . ?
C5 N1 Ag1 120.1(3) . . ?
C5 N1 C1 118.5(4) . . ?
C1 N1 Ag1 121.2(3) . . ?
N2 N3 N4 106.8(4) . . ?
N3 N2 Ag1 139.4(3) . . ?
N3 N2 C6 109.4(4) . . ?
C6 N2 Ag1 109.8(3) . . ?
N7 C18 C17 120.2(4) . . ?
N7 C18 C19 107.6(4) . . ?
C19 C18 C17 132.2(4) . . ?
N2 C6 C7 107.9(4) . . ?
N2 C6 C5 120.8(4) . . ?
C7 C6 C5 131.3(4) . . ?
N4 C7 C6 104.3(4) . . ?
N4 C7 H7 127.8 . . ?
C6 C7 H7 127.8 . . ?
N6 C17 C18 115.7(4) . . ?
N6 C17 C16 122.2(4) . . ?
C16 C17 C18 122.0(4) . . ?
N5 C8 N4 113.6(4) . . ?
N5 C8 C9 125.9(4) . . ?
C9 C8 N4 120.5(4) . . ?
N9 C19 C18 104.4(4) . . ?
N9 C19 H19 127.8 . . ?
C18 C19 H19 127.8 . . ?
N10 C20 N9 114.1(4) . . ?
N10 C20 C21 126.0(4) . . ?
C21 C20 N9 120.0(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 H16 120.5 . . ?
C20 C21 H21 121.6 . . ?
C20 C21 C22 116.9(4) . . ?
C22 C21 H21 121.6 . . ?
N1 C5 C6 116.3(4) . . ?
N1 C5 C4 121.8(4) . . ?
C4 C5 C6 121.9(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.4(4) . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C24 C23 C22 118.6(4) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(4) . . ?
C3 C2 H2 120.7 . . ?
N6 C13 C14 122.9(4) . . ?
N6 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
N5 C12 H12 118.3 . . ?
N5 C12 C11 123.4(5) . . ?
C11 C12 H12 118.3 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N10 C24 C23 123.3(4) . . ?
N10 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C8 C9 H9 121.4 . . ?
C8 C9 C10 117.2(5) . . ?
C10 C9 H9 121.4 . . ?
N1 C1 C2 122.7(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C12 C11 H11 120.5 . . ?
C12 C11 C10 118.9(5) . . ?
C10 C11 H11 120.5 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.7(5) . . ?
C11 C10 H10 120.7 . . ?

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
Ag1 N7 N8 N9 -176.6(3) . . . . ?
Ag1 N7 C18 C17 -3.3(5) . . . . ?
Ag1 N7 C18 C19 176.7(3) . . . . ?
Ag1 N6 C17 C18 -2.3(5) . . . . ?
Ag1 N6 C17 C16 176.1(3) . . . . ?
Ag1 N6 C13 C14 -175.4(3) . . . . ?
Ag1 N1 C5 C6 -4.1(5) . . . . ?
Ag1 N1 C5 C4 175.5(3) . . . . ?
Ag1 N1 C1 C2 -175.0(4) . . . . ?
Ag1 N2 C6 C7 169.3(3) . . . . ?
Ag1 N2 C6 C5 -12.0(5) . . . . ?
N9 C20 C21 C22 -179.2(4) . . . . ?
N4 N3 N2 Ag1 -163.9(3) . . . . ?
N4 N3 N2 C6 0.4(5) . . . . ?
N4 C8 C9 C10 177.3(4) . . . . ?
N5 C8 C9 C10 -2.5(7) . . . . ?
N5 C12 C11 C10 -1.9(7) . . . . ?
N10 C20 C21 C22 0.2(7) . . . . ?
N7 C18 C17 N6 3.8(6) . . . . ?
N7 C18 C17 C16 -174.6(4) . . . . ?
N7 C18 C19 N9 0.9(5) . . . . ?
N8 N9 C19 C18 -1.0(5) . . . . ?
N8 N9 C20 N10 -170.6(4) . . . . ?
N8 N9 C20 C21 8.9(6) . . . . ?
N8 N7 C18 C17 179.6(4) . . . . ?
N8 N7 C18 C19 -0.4(5) . . . . ?
N6 C17 C16 C15 0.1(7) . . . . ?
N1 C5 C4 C3 -1.4(7) . . . . ?
N3 N4 C7 C6 0.8(5) . . . . ?
N3 N4 C8 N5 176.1(4) . . . . ?
N3 N4 C8 C9 -3.7(6) . . . . ?
N3 N2 C6 C7 0.0(5) . . . . ?
N3 N2 C6 C5 178.8(4) . . . . ?
N2 C6 C7 N4 -0.5(5) . . . . ?
N2 C6 C5 N1 11.6(6) . . . . ?
N2 C6 C5 C4 -168.0(4) . . . . ?
C18 N7 N8 N9 -0.2(5) . . . . ?
C18 C17 C16 C15 178.5(4) . . . . ?
C6 C5 C4 C3 178.2(4) . . . . ?
C7 N4 N3 N2 -0.8(5) . . . . ?
C7 N4 C8 N5 0.9(6) . . . . ?
C7 N4 C8 C9 -178.9(4) . . . . ?
C7 C6 C5 N1 -170.0(4) . . . . ?
C7 C6 C5 C4 10.4(7) . . . . ?
C17 N6 C13 C14 0.9(7) . . . . ?
C17 C18 C19 N9 -179.1(4) . . . . ?
C17 C16 C15 C14 -0.1(7) . . . . ?
C8 N4 N3 N2 -176.7(4) . . . . ?
C8 N4 C7 C6 176.3(4) . . . . ?
C8 N5 C12 C11 1.2(7) . . . . ?
C8 C9 C10 C11 1.6(7) . . . . ?
C19 N9 N8 N7 0.8(5) . . . . ?
C19 N9 C20 N10 7.4(6) . . . . ?
C19 N9 C20 C21 -173.1(4) . . . . ?
C19 C18 C17 N6 -176.2(4) . . . . ?
C19 C18 C17 C16 5.4(7) . . . . ?
C20 N9 N8 N7 179.0(4) . . . . ?
C20 N9 C19 C18 -179.1(4) . . . . ?
C20 N10 C24 C23 -0.7(7) . . . . ?
C20 C21 C22 C23 -1.0(7) . . . . ?
C5 N1 C1 C2 -0.5(7) . . . . ?
C5 C6 C7 N4 -179.0(4) . . . . ?
C5 C4 C3 C2 1.4(7) . . . . ?
C15 C14 C13 N6 -0.9(7) . . . . ?
C13 N6 C17 C18 -179.0(4) . . . . ?
C13 N6 C17 C16 -0.5(6) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C12 N5 C8 N4 -178.7(4) . . . . ?
C12 N5 C8 C9 1.1(7) . . . . ?
C12 C11 C10 C9 0.4(7) . . . . ?
C22 C23 C24 N10 0.0(7) . . . . ?
C24 N10 C20 N9 -179.9(4) . . . . ?
C24 N10 C20 C21 0.6(7) . . . . ?
C24 C23 C22 C21 0.9(7) . . . . ?
C1 N1 C5 C6 -178.7(4) . . . . ?
C1 N1 C5 C4 0.9(7) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C3 C2 C1 N1 0.6(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

