# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_eb123_m
_database_code_depnum_ccdc_archive 'CCDC 1868987'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        benzyldi(2-pyridyl)amine
_chemical_formula_moiety         'C17 H15 N3'
_chemical_formula_sum            'C17 H15 N3'
_chemical_formula_weight         261.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H20N3
_chemical_oxdiff_usercomment     'clear, colorless, block 0.2 0.05 0.05'
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                   8.4032(2)
_cell_length_b                   9.4225(3)
_cell_length_c                   17.6335(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.235(3)
_cell_angle_gamma                90
_cell_volume                     1387.95(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2334
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.8210
_cell_measurement_theta_min      2.4450
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7077
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.536
_diffrn_reflns_theta_min         2.324
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   45.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0408  -37.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   32.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9470   57.0000  -60.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega  -39.00   39.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0408  -57.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  4 omega  -77.00  -34.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9470  129.0000  -28.0000 43
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0181078000
_diffrn_orient_matrix_UB_12      -0.0669264000
_diffrn_orient_matrix_UB_13      0.0172294000
_diffrn_orient_matrix_UB_21      -0.0057760000
_diffrn_orient_matrix_UB_22      -0.0320812000
_diffrn_orient_matrix_UB_23      -0.0365858000
_diffrn_orient_matrix_UB_31      0.0827649000
_diffrn_orient_matrix_UB_32      0.0124003000
_diffrn_orient_matrix_UB_33      -0.0017840000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2724
_reflns_number_total             3753
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0065(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.070
_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)+(0.0503P)²+0.2651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1376
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17)
;
_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
N1 N 0.40412(15) 0.21424(14) 0.17454(6) 0.0402(3) Uani 1 1 d . . . . .
N2 N 0.70468(16) 0.20243(14) 0.37187(7) 0.0441(3) Uani 1 1 d . . . . .
N3 N 0.45106(14) 0.18641(13) 0.30681(6) 0.0349(3) Uani 1 1 d . . . . .
C1 C 0.34306(16) 0.19788(14) 0.24050(7) 0.0333(3) Uani 1 1 d . . . . .
C2 C 0.17870(18) 0.18741(18) 0.24475(9) 0.0450(4) Uani 1 1 d . . . . .
H2 H 0.1382 0.1764 0.2927 0.054 Uiso 1 1 calc R . . . .
C3 C 0.07611(19) 0.19323(19) 0.17847(10) 0.0502(4) Uani 1 1 d . . . . .
H3 H -0.0362 0.1859 0.1801 0.060 Uiso 1 1 calc R . . . .
C4 C 0.1376(2) 0.20982(17) 0.10959(9) 0.0475(4) Uani 1 1 d . . . . .
H4 H 0.0697 0.2136 0.0629 0.057 Uiso 1 1 calc R . . . .
C5 C 0.3006(2) 0.22065(18) 0.11106(8) 0.0462(4) Uani 1 1 d . . . . .
H5 H 0.3433 0.2336 0.0638 0.055 Uiso 1 1 calc R . . . .
C6 C 0.60074(16) 0.25365(14) 0.31634(7) 0.0329(3) Uani 1 1 d . . . . .
C7 C 0.63724(18) 0.37021(16) 0.27249(9) 0.0429(4) Uani 1 1 d . . . . .
H7 H 0.5611 0.4063 0.2335 0.051 Uiso 1 1 calc R . . . .
C8 C 0.7854(2) 0.43144(18) 0.28694(10) 0.0517(4) Uani 1 1 d . . . . .
H8 H 0.8129 0.5106 0.2576 0.062 Uiso 1 1 calc R . . . .
C9 C 0.89482(19) 0.37834(19) 0.34395(10) 0.0512(4) Uani 1 1 d . . . . .
H9 H 0.9982 0.4192 0.3546 0.061 Uiso 1 1 calc R . . . .
C10 C 0.84872(19) 0.26494(19) 0.38440(10) 0.0493(4) Uani 1 1 d . . . . .
H10 H 0.9231 0.2279 0.4239 0.059 Uiso 1 1 calc R . . . .
C11 C 0.40730(17) 0.09316(15) 0.36754(8) 0.0373(3) Uani 1 1 d . . . . .
H11A H 0.5045 0.0421 0.3896 0.045 Uiso 1 1 calc R . . . .
H11B H 0.3306 0.0213 0.3447 0.045 Uiso 1 1 calc R . . . .
C12 C 0.33360(16) 0.16693(15) 0.43166(7) 0.0332(3) Uani 1 1 d . . . . .
C13 C 0.28049(18) 0.08379(17) 0.48900(8) 0.0417(3) Uani 1 1 d . . . . .
H13 H 0.2908 -0.0165 0.4868 0.050 Uiso 1 1 calc R . . . .
C14 C 0.21305(19) 0.14482(19) 0.54913(9) 0.0481(4) Uani 1 1 d . . . . .
H14 H 0.1766 0.0864 0.5876 0.058 Uiso 1 1 calc R . . . .
C15 C 0.19846(18) 0.28979(19) 0.55342(9) 0.0458(4) Uani 1 1 d . . . . .
H15 H 0.1519 0.3319 0.5947 0.055 Uiso 1 1 calc R . . . .
C16 C 0.25192(18) 0.37348(18) 0.49728(9) 0.0466(4) Uani 1 1 d . . . . .
H16 H 0.2430 0.4738 0.5003 0.056 Uiso 1 1 calc R . . . .
C17 C 0.31860(18) 0.31244(16) 0.43647(8) 0.0399(3) Uani 1 1 d . . . . .
H17 H 0.3542 0.3712 0.3979 0.048 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
N1 C1 1.3302(17) . ?
N1 C5 1.3424(19) . ?
N2 C6 1.3300(18) . ?
N2 C10 1.343(2) . ?
N3 C1 1.4043(17) . ?
N3 C6 1.4021(18) . ?
N3 C11 1.4628(16) . ?
C1 C2 1.395(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.364(2) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5156(18) . ?
C12 C13 1.3904(18) . ?
C12 C17 1.380(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H17 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
C1 N1 C5 117.24(13) . . ?
C6 N2 C10 118.05(14) . . ?
C1 N3 C11 117.69(11) . . ?
C6 N3 C1 123.73(11) . . ?
C6 N3 C11 118.50(11) . . ?
N1 C1 N3 117.46(12) . . ?
N1 C1 C2 122.24(13) . . ?
C2 C1 N3 120.26(12) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.96(14) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.48(15) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.46(14) . . ?
C5 C4 H4 121.3 . . ?
N1 C5 C4 124.62(14) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
N2 C6 N3 115.67(12) . . ?
N2 C6 C7 121.80(13) . . ?
C7 C6 N3 122.50(13) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.55(14) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.16(15) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 121.3 . . ?
C10 C9 C8 117.40(15) . . ?
C10 C9 H9 121.3 . . ?
N2 C10 C9 124.04(15) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N3 C11 H11A 108.5 . . ?
N3 C11 H11B 108.5 . . ?
N3 C11 C12 115.23(12) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C13 C12 C11 118.26(13) . . ?
C17 C12 C11 123.29(12) . . ?
C17 C12 C13 118.45(13) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.97(15) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.18(14) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.41(14) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.55(16) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.43(14) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?

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
N1 C1 C2 C3 0.4(2) . . . . ?
N2 C6 C7 C8 0.9(2) . . . . ?
N3 C1 C2 C3 -177.36(14) . . . . ?
N3 C6 C7 C8 178.46(14) . . . . ?
N3 C11 C12 C13 176.27(12) . . . . ?
N3 C11 C12 C17 -4.6(2) . . . . ?
C1 N1 C5 C4 -0.8(2) . . . . ?
C1 N3 C6 N2 -162.23(12) . . . . ?
C1 N3 C6 C7 20.1(2) . . . . ?
C1 N3 C11 C12 -97.77(14) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C3 C4 C5 N1 1.0(3) . . . . ?
C5 N1 C1 N3 177.95(13) . . . . ?
C5 N1 C1 C2 0.1(2) . . . . ?
C6 N2 C10 C9 0.4(3) . . . . ?
C6 N3 C1 N1 31.41(19) . . . . ?
C6 N3 C1 C2 -150.69(14) . . . . ?
C6 N3 C11 C12 85.23(15) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 N2 0.2(3) . . . . ?
C10 N2 C6 N3 -178.68(13) . . . . ?
C10 N2 C6 C7 -0.9(2) . . . . ?
C11 N3 C1 N1 -145.43(13) . . . . ?
C11 N3 C1 C2 32.48(19) . . . . ?
C11 N3 C6 N2 14.58(18) . . . . ?
C11 N3 C6 C7 -163.13(13) . . . . ?
C11 C12 C13 C14 179.66(14) . . . . ?
C11 C12 C17 C16 -179.11(13) . . . . ?
C12 C13 C14 C15 -0.5(2) . . . . ?
C13 C12 C17 C16 0.0(2) . . . . ?
C13 C14 C15 C16 -0.1(2) . . . . ?
C14 C15 C16 C17 0.6(2) . . . . ?
C15 C16 C17 C12 -0.5(2) . . . . ?
C17 C12 C13 C14 0.5(2) . . . . ?

_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_eb121_meoh_s
_database_code_depnum_ccdc_archive 'CCDC 1868994'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
'Bis(2-iodobenzyldi(2-pyridyl)amine)platinum(II) triflate'
_chemical_formula_moiety         'C34 H28 I2 N6 Pt, 2(C F3 O3 S)'
_chemical_formula_sum            'C36 H28 F6 I2 N6 O6 Pt S2'
_chemical_formula_weight         1267.65
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.0099(4)
_cell_length_b                   11.6891(2)
_cell_length_c                   18.0292(3)
_cell_angle_alpha                90
_cell_angle_beta                 120.9270(10)
_cell_angle_gamma                90
_cell_volume                     3978.99(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5253
_cell_measurement_temperature    170
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      1.00
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    5.265
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0963 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.8021.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27241
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.756
_diffrn_reflns_theta_min         2.634
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4413
_reflns_number_total             5155
_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       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5155
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.162
_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)+32.5326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0673
_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
{C11, C11A}
3. Rigid bond restraints
 C12A, C13A, C14A, C15A, C16A, C17A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma
of 0.008 and sigma for terminal atoms of 0.05
Uanis(C11) = Uanis(C11A)
5. Others
 Sof(I1A)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(C13A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=1-FVAR(1)
 Sof(I1)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C11A(H11C,H11D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A)
6.c Fitted hexagon refined as free rotating group:
 C12A(C13A,C14A,C15A,C16A,C17A)
;
_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
Pt1 Pt 0.5000 1.0000 0.5000 0.01725(6) Uani 1 2 d S T P . .
I1 I 0.83310(2) 0.84110(3) 0.87573(2) 0.03788(14) Uani 0.8730(15) 1 d . . . A 1
I1A I 0.6038(2) 0.7150(4) 0.6618(3) 0.0503(12) Uani 0.1270(15) 1 d . . . A 2
N1 N 0.57649(18) 1.0384(3) 0.4746(2) 0.0208(7) Uani 1 1 d . . . . .
N2 N 0.56745(17) 1.0586(3) 0.6202(2) 0.0188(7) Uani 1 1 d . . . . .
N3 N 0.65847(17) 0.9650(3) 0.6112(2) 0.0189(7) Uani 1 1 d . . . . .
C1 C 0.64325(19) 1.0044(3) 0.5302(2) 0.0174(7) Uani 1 1 d . . . . .
C2 C 0.6949(2) 1.0075(4) 0.5073(3) 0.0216(8) Uani 1 1 d . . . . .
H2 H 0.7408 0.9769 0.5448 0.026 Uiso 1 1 calc R . . . .
C3 C 0.6781(2) 1.0555(4) 0.4294(3) 0.0276(10) Uani 1 1 d . . . . .
H3 H 0.7125 1.0585 0.4126 0.033 Uiso 1 1 calc R . . . .
C4 C 0.6105(2) 1.0999(4) 0.3751(3) 0.0285(10) Uani 1 1 d . . . . .
H4 H 0.5986 1.1365 0.3223 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5622(2) 1.0889(4) 0.4002(3) 0.0248(9) Uani 1 1 d . . . . .
H5 H 0.5159 1.1184 0.3633 0.030 Uiso 1 1 calc R . . . .
C6 C 0.6366(2) 1.0301(3) 0.6596(3) 0.0183(8) Uani 1 1 d . . . . .
C7 C 0.6834(2) 1.0638(3) 0.7442(3) 0.0189(8) Uani 1 1 d . . . . .
H7 H 0.7316 1.0406 0.7726 0.023 Uiso 1 1 calc R . . . .
C8 C 0.6593(2) 1.1313(3) 0.7866(3) 0.0208(8) Uani 1 1 d . . . . .
H8 H 0.6909 1.1549 0.8444 0.025 Uiso 1 1 calc R . . . .
C9 C 0.5889(2) 1.1644(4) 0.7444(3) 0.0235(9) Uani 1 1 d . . . . .
H9 H 0.5718 1.2119 0.7725 0.028 Uiso 1 1 calc R . . . .
C10 C 0.5443(2) 1.1271(4) 0.6610(3) 0.0238(9) Uani 1 1 d . . . . .
H10 H 0.4960 1.1500 0.6314 0.029 Uiso 1 1 calc R . . . .
C11 C 0.7165(2) 0.8815(4) 0.6585(3) 0.0220(8) Uani 0.8730(15) 1 d . . . A 1
H11A H 0.7604 0.9213 0.7014 0.026 Uiso 0.8730(15) 1 calc R . . A 1
H11B H 0.7260 0.8397 0.6177 0.026 Uiso 0.8730(15) 1 calc R . . A 1
C12 C 0.6927(3) 0.7978(4) 0.7042(3) 0.0212(10) Uani 0.8730(15) 1 d . . . A 1
C13 C 0.7317(3) 0.7712(4) 0.7913(3) 0.0263(11) Uani 0.8730(15) 1 d . . . A 1
C14 C 0.7063(4) 0.6926(5) 0.8281(4) 0.0431(17) Uani 0.8730(15) 1 d . . . A 1
H14 H 0.7331 0.6772 0.8884 0.052 Uiso 0.8730(15) 1 calc R . . A 1
C15 C 0.6430(4) 0.6381(5) 0.7774(5) 0.0456(16) Uani 0.8730(15) 1 d . . . A 1
H15 H 0.6269 0.5840 0.8028 0.055 Uiso 0.8730(15) 1 calc R . . A 1
C16 C 0.6029(4) 0.6600(6) 0.6914(6) 0.048(2) Uani 0.8730(15) 1 d . . . A 1
H16 H 0.5588 0.6225 0.6563 0.058 Uiso 0.8730(15) 1 calc R . . A 1
C17 C 0.6297(4) 0.7431(6) 0.6543(5) 0.0336(15) Uani 0.8730(15) 1 d . . . A 1
H17 H 0.6027 0.7592 0.5941 0.040 Uiso 0.8730(15) 1 calc R . . A 1
C11A C 0.7165(2) 0.8815(4) 0.6585(3) 0.0220(8) Uani 0.1270(15) 1 d . . . A 2
H11C H 0.7010 0.8114 0.6225 0.026 Uiso 0.1270(15) 1 calc R . . A 2
H11D H 0.7569 0.9120 0.6549 0.026 Uiso 0.1270(15) 1 calc R . . A 2
C12A C 0.7466(16) 0.842(2) 0.7457(17) 0.053(8) Uani 0.1270(15) 1 d . U . A 2
C13A C 0.7007(14) 0.773(2) 0.757(2) 0.051(9) Uani 0.1270(15) 1 d G U . A 2
C14A C 0.7209(16) 0.731(2) 0.838(2) 0.058(10) Uani 0.1270(15) 1 d G U . A 2
H14A H 0.6894 0.6832 0.8461 0.069 Uiso 0.1270(15) 1 calc R . . A 2
C15A C 0.7871(18) 0.757(3) 0.9088(18) 0.055(8) Uani 0.1270(15) 1 d G U . A 2
H15A H 0.8009 0.7286 0.9645 0.066 Uiso 0.1270(15) 1 calc R . . A 2
C16A C 0.8331(15) 0.827(2) 0.8976(18) 0.067(10) Uani 0.1270(15) 1 d G U . A 2
H16A H 0.8783 0.8452 0.9456 0.080 Uiso 0.1270(15) 1 calc R . . A 2
C17A C 0.8129(15) 0.869(2) 0.816(2) 0.047(8) Uani 0.1270(15) 1 d G U . A 2
H17A H 0.8443 0.9165 0.8084 0.056 Uiso 0.1270(15) 1 calc R . . A 2
S1 S 0.63859(6) 0.65491(9) 0.45098(7) 0.0241(2) Uani 1 1 d . . . . .
F1 F 0.57350(19) 0.4571(3) 0.4146(2) 0.0598(10) Uani 1 1 d . . . . .
F2 F 0.50737(15) 0.5972(3) 0.33925(19) 0.0478(8) Uani 1 1 d . . . . .
F3 F 0.53637(18) 0.5786(4) 0.4718(2) 0.0621(10) Uani 1 1 d . . . . .
O1 O 0.65472(18) 0.6296(3) 0.3847(2) 0.0364(8) Uani 1 1 d . . . . .
O2 O 0.61314(17) 0.7693(3) 0.4482(2) 0.0336(8) Uani 1 1 d . . . . .
O3 O 0.68884(17) 0.6137(3) 0.5361(2) 0.0314(7) Uani 1 1 d . . . . .
C18 C 0.5602(3) 0.5681(4) 0.4174(3) 0.0349(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.010(3) . ?
Pt1 N1 2.010(3) 5_676 ?
Pt1 N2 2.015(3) 5_676 ?
Pt1 N2 2.015(3) . ?
I1 C13 2.114(6) . ?
I1A C13A 2.05(3) . ?
N1 C1 1.345(5) . ?
N1 C5 1.346(5) . ?
N2 C6 1.348(5) . ?
N2 C10 1.353(5) . ?
N3 C1 1.398(5) . ?
N3 C6 1.415(5) . ?
N3 C11 1.481(5) . ?
N3 C11A 1.481(5) . ?
C1 C2 1.395(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.359(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(6) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(6) . ?
C12 C13 1.384(7) . ?
C12 C17 1.364(9) . ?
C13 C14 1.407(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.465(9) . ?
C17 H17 0.9500 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.43(3) . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
S1 O1 1.441(4) . ?
S1 O2 1.441(3) . ?
S1 O3 1.437(3) . ?
S1 C18 1.817(5) . ?
F1 C18 1.337(6) . ?
F2 C18 1.330(5) . ?
F3 C18 1.334(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 . 5_676 ?
N1 Pt1 N2 85.91(14) . . ?
N1 Pt1 N2 94.09(14) . 5_676 ?
N1 Pt1 N2 85.91(14) 5_676 5_676 ?
N1 Pt1 N2 94.09(14) 5_676 . ?
N2 Pt1 N2 180.0 . 5_676 ?
C1 N1 Pt1 119.0(3) . . ?
C1 N1 C5 118.7(4) . . ?
C5 N1 Pt1 122.1(3) . . ?
C6 N2 Pt1 119.4(3) . . ?
C6 N2 C10 119.9(3) . . ?
C10 N2 Pt1 120.7(3) . . ?
C1 N3 C6 119.5(3) . . ?
C1 N3 C11 119.4(3) . . ?
C1 N3 C11A 119.4(3) . . ?
C6 N3 C11 117.8(3) . . ?
C6 N3 C11A 117.8(3) . . ?
N1 C1 N3 117.4(3) . . ?
N1 C1 C2 121.0(4) . . ?
C2 C1 N3 121.6(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 N3 117.2(3) . . ?
N2 C6 C7 120.6(4) . . ?
C7 C6 N3 122.2(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 121.6(4) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
N3 C11 H11A 110.3 . . ?
N3 C11 H11B 110.3 . . ?
N3 C11 C12 107.3(3) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
C13 C12 C11 124.7(4) . . ?
C17 C12 C11 117.1(5) . . ?
C17 C12 C13 118.1(5) . . ?
C12 C13 I1 122.6(4) . . ?
C12 C13 C14 121.1(6) . . ?
C14 C13 I1 116.2(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(6) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(6) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 121.0 . . ?
C15 C16 C17 117.9(7) . . ?
C17 C16 H16 121.0 . . ?
C12 C17 C16 121.4(7) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
N3 C11A H11C 105.2 . . ?
N3 C11A H11D 105.2 . . ?
H11C C11A H11D 105.9 . . ?
C12A C11A N3 128.3(12) . . ?
C12A C11A H11C 105.2 . . ?
C12A C11A H11D 105.2 . . ?
C13A C12A C11A 112.7(18) . . ?
C13A C12A C17A 120.0 . . ?
C17A C12A C11A 127.3(18) . . ?
C12A C13A I1A 126.4(16) . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A I1A 113.5(15) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
O1 S1 C18 101.9(2) . . ?
O2 S1 O1 114.8(2) . . ?
O2 S1 C18 102.8(2) . . ?
O3 S1 O1 115.7(2) . . ?
O3 S1 O2 114.8(2) . . ?
O3 S1 C18 104.3(2) . . ?
F1 C18 S1 111.4(4) . . ?
F2 C18 S1 111.9(3) . . ?
F2 C18 F1 107.3(4) . . ?
F2 C18 F3 107.2(4) . . ?
F3 C18 S1 111.6(3) . . ?
F3 C18 F1 107.1(4) . . ?

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
Pt1 N1 C1 N3 -12.9(5) . . . . ?
Pt1 N1 C1 C2 166.5(3) . . . . ?
Pt1 N1 C5 C4 -169.4(3) . . . . ?
Pt1 N2 C6 N3 3.6(5) . . . . ?
Pt1 N2 C6 C7 -176.3(3) . . . . ?
Pt1 N2 C10 C9 177.4(3) . . . . ?
I1 C13 C14 C15 -176.3(5) . . . . ?
I1A C13A C14A C15A 176.6(15) . . . . ?
N1 C1 C2 C3 5.7(6) . . . . ?
N2 C6 C7 C8 -2.9(6) . . . . ?
N3 C1 C2 C3 -174.9(4) . . . . ?
N3 C6 C7 C8 177.3(4) . . . . ?
N3 C11 C12 C13 -127.8(5) . . . . ?
N3 C11 C12 C17 54.8(6) . . . . ?
N3 C11A C12A C13A 70.0(16) . . . . ?
N3 C11A C12A C17A -107.7(18) . . . . ?
C1 N1 C5 C4 5.1(6) . . . . ?
C1 N3 C6 N2 53.9(5) . . . . ?
C1 N3 C6 C7 -126.3(4) . . . . ?
C1 N3 C11 C12 -142.6(4) . . . . ?
C1 N3 C11A C12A 171.0(16) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 -2.9(7) . . . . ?
C3 C4 C5 N1 0.4(7) . . . . ?
C5 N1 C1 N3 172.4(4) . . . . ?
C5 N1 C1 C2 -8.2(6) . . . . ?
C6 N2 C10 C9 -3.4(6) . . . . ?
C6 N3 C1 N1 -48.4(5) . . . . ?
C6 N3 C1 C2 132.2(4) . . . . ?
C6 N3 C11 C12 58.1(5) . . . . ?
C6 N3 C11A C12A 11.7(16) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C7 C8 C9 C10 1.1(6) . . . . ?
C8 C9 C10 N2 0.6(7) . . . . ?
C10 N2 C6 N3 -175.6(4) . . . . ?
C10 N2 C6 C7 4.5(6) . . . . ?
C11 N3 C1 N1 152.7(4) . . . . ?
C11 N3 C1 C2 -26.7(6) . . . . ?
C11 N3 C6 N2 -146.9(4) . . . . ?
C11 N3 C6 C7 33.0(5) . . . . ?
C11 C12 C13 I1 -1.2(7) . . . . ?
C11 C12 C13 C14 -179.4(5) . . . . ?
C11 C12 C17 C16 178.8(6) . . . . ?
C12 C13 C14 C15 2.1(8) . . . . ?
C13 C12 C17 C16 1.2(9) . . . . ?
C13 C14 C15 C16 -1.3(9) . . . . ?
C14 C15 C16 C17 0.5(10) . . . . ?
C15 C16 C17 C12 -0.5(10) . . . . ?
C17 C12 C13 I1 176.2(4) . . . . ?
C17 C12 C13 C14 -2.0(8) . . . . ?
C11A N3 C1 N1 152.7(4) . . . . ?
C11A N3 C1 C2 -26.7(6) . . . . ?
C11A N3 C6 N2 -146.9(4) . . . . ?
C11A N3 C6 C7 33.0(5) . . . . ?
C11A C12A C13A I1A 6.0(16) . . . . ?
C11A C12A C13A C14A -177.9(19) . . . . ?
C11A C12A C17A C16A 178(2) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C17A C12A C13A I1A -176.1(16) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
O1 S1 C18 F1 59.8(4) . . . . ?
O1 S1 C18 F2 -60.3(4) . . . . ?
O1 S1 C18 F3 179.5(4) . . . . ?
O2 S1 C18 F1 178.9(4) . . . . ?
O2 S1 C18 F2 58.8(4) . . . . ?
O2 S1 C18 F3 -61.4(4) . . . . ?
O3 S1 C18 F1 -60.9(4) . . . . ?
O3 S1 C18 F2 178.9(4) . . . . ?
O3 S1 C18 F3 58.8(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_eb127_ds
_database_code_depnum_ccdc_archive 'CCDC 1868989'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        2-nitrobenzyldi(2-pyridyl)amine
_chemical_formula_moiety         'C17 H14 N4 O2'
_chemical_formula_sum            'C17 H14 N4 O2'
_chemical_formula_weight         306.32
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4865(3)
_cell_length_b                   11.5093(4)
_cell_length_c                   12.7272(4)
_cell_angle_alpha                106.3640(10)
_cell_angle_beta                 90.718(2)
_cell_angle_gamma                98.779(2)
_cell_volume                     1454.08(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6091
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.155
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18033
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         1.670
_diffrn_ambient_temperature      170
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 16
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4815
_reflns_number_total             6617
_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       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6617
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.064
_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)+(0.0413P)²+1.1185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O1-N4 \\sim O1B-N4
 with sigma of 0.01
 O2-N4 \\sim O2B-N4
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O1B) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2B)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Sof(O1)=Sof(O2)=1-FVAR(1)
 Sof(O1B)=Sof(O2B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C11A(H11C,H11D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A),
  C8A(H8A), C9A(H9A), C10A(H10A), C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A)
;
_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
O1 O 0.1223(3) 0.5729(4) -0.0369(3) 0.0548(10) Uani 0.796(9) 1 d D U P A 1
O2 O -0.0211(2) 0.6893(3) 0.0070(4) 0.0738(13) Uani 0.796(9) 1 d D U P A 1
O1B O 0.1296(12) 0.6227(14) -0.0586(8) 0.056(3) Uani 0.204(9) 1 d D U P A 2
O2B O -0.0276(8) 0.6477(13) 0.0595(11) 0.066(4) Uani 0.204(9) 1 d D U P A 2
N1 N 0.53110(16) 0.82927(17) -0.04310(15) 0.0342(4) Uani 1 1 d . . . . .
N2 N 0.47771(17) 0.55250(17) 0.16036(14) 0.0340(4) Uani 1 1 d . . . . .
N3 N 0.51100(14) 0.68189(15) 0.05019(13) 0.0272(4) Uani 1 1 d . . . . .
N4 N 0.08404(17) 0.6629(2) 0.02468(19) 0.0466(5) Uani 1 1 d D . . . .
C1 C 0.58563(18) 0.74363(18) -0.01437(15) 0.0270(4) Uani 1 1 d . . . . .
C2 C 0.70382(18) 0.71266(19) -0.05171(16) 0.0304(4) Uani 1 1 d . . . . .
H2 H 0.7397 0.6508 -0.0310 0.036 Uiso 1 1 calc R . . . .
C3 C 0.7673(2) 0.7740(2) -0.11925(17) 0.0347(5) Uani 1 1 d . . . . .
H3 H 0.8485 0.7555 -0.1451 0.042 Uiso 1 1 calc R . . . .
C4 C 0.7126(2) 0.8627(2) -0.14949(18) 0.0382(5) Uani 1 1 d . . . . .
H4 H 0.7550 0.9059 -0.1962 0.046 Uiso 1 1 calc R . . . .
C5 C 0.5953(2) 0.8863(2) -0.10989(18) 0.0389(5) Uani 1 1 d . . . . .
H5 H 0.5572 0.9467 -0.1310 0.047 Uiso 1 1 calc R . . . .
C6 C 0.56247(18) 0.63118(18) 0.12627(15) 0.0276(4) Uani 1 1 d . . . . .
C7 C 0.69139(19) 0.6642(2) 0.16731(16) 0.0335(5) Uani 1 1 d . . . . .
H7 H 0.7490 0.7235 0.1449 0.040 Uiso 1 1 calc R . . . .
C8 C 0.7325(2) 0.6082(2) 0.24114(18) 0.0417(6) Uani 1 1 d . . . . .
H8 H 0.8202 0.6271 0.2686 0.050 Uiso 1 1 calc R . . . .
C9 C 0.6460(2) 0.5245(2) 0.27547(17) 0.0425(6) Uani 1 1 d . . . . .
H9 H 0.6729 0.4844 0.3258 0.051 Uiso 1 1 calc R . . . .
C10 C 0.5205(2) 0.5016(2) 0.23414(17) 0.0396(5) Uani 1 1 d . . . . .
H10 H 0.4601 0.4464 0.2591 0.047 Uiso 1 1 calc R . . . .
C11 C 0.37058(17) 0.66094(19) 0.02981(16) 0.0281(4) Uani 1 1 d . . . . .
H11A H 0.3361 0.5748 0.0261 0.034 Uiso 1 1 calc R . . . .
H11B H 0.3504 0.6728 -0.0423 0.034 Uiso 1 1 calc R . . . .
C12 C 0.30323(18) 0.74558(18) 0.11720(15) 0.0271(4) Uani 1 1 d . . . . .
C13 C 0.17010(19) 0.7445(2) 0.11787(18) 0.0349(5) Uani 1 1 d . . . . .
C14 C 0.1120(2) 0.8190(2) 0.2019(2) 0.0482(7) Uani 1 1 d . . . . .
H14 H 0.0207 0.8141 0.1997 0.058 Uiso 1 1 calc R . . . .
C15 C 0.1866(3) 0.8994(2) 0.2881(2) 0.0500(7) Uani 1 1 d . . . . .
H15 H 0.1472 0.9500 0.3467 0.060 Uiso 1 1 calc R . . . .
C16 C 0.3185(3) 0.9075(2) 0.29018(19) 0.0446(6) Uani 1 1 d . . . . .
H16 H 0.3707 0.9653 0.3492 0.054 Uiso 1 1 calc R . . . .
C17 C 0.3757(2) 0.8308(2) 0.20555(17) 0.0352(5) Uani 1 1 d . . . . .
H17 H 0.4671 0.8368 0.2083 0.042 Uiso 1 1 calc R . . . .
O1A O 0.60427(15) 0.61985(18) 0.57060(14) 0.0497(4) Uani 1 1 d . . . . .
O2A O 0.48389(16) 0.7613(2) 0.59413(17) 0.0686(6) Uani 1 1 d . . . . .
N1A N 0.99007(16) 0.57261(17) 0.39432(14) 0.0330(4) Uani 1 1 d . . . . .
N2A N 1.01164(16) 0.86981(16) 0.72905(13) 0.0317(4) Uani 1 1 d . . . . .
N3A N 1.00254(15) 0.71104(16) 0.56787(13) 0.0290(4) Uani 1 1 d . . . . .
N4A N 0.58024(17) 0.7166(2) 0.55999(15) 0.0421(5) Uani 1 1 d . . . . .
C1A C 1.06528(19) 0.65517(18) 0.47398(16) 0.0288(4) Uani 1 1 d . . . . .
C2A C 1.19780(19) 0.6899(2) 0.46348(18) 0.0350(5) Uani 1 1 d . . . . .
H2A H 1.2491 0.7514 0.5206 0.042 Uiso 1 1 calc R . . . .
C3A C 1.2514(2) 0.6326(2) 0.36840(19) 0.0394(5) Uani 1 1 d . . . . .
H3A H 1.3411 0.6533 0.3598 0.047 Uiso 1 1 calc R . . . .
C4A C 1.1747(2) 0.5452(2) 0.28555(18) 0.0377(5) Uani 1 1 d . . . . .
H4A H 1.2102 0.5038 0.2198 0.045 Uiso 1 1 calc R . . . .
C5A C 1.0457(2) 0.5203(2) 0.30157(17) 0.0368(5) Uani 1 1 d . . . . .
H5A H 0.9920 0.4625 0.2436 0.044 Uiso 1 1 calc R . . . .
C6A C 1.06751(17) 0.77788(18) 0.66893(16) 0.0275(4) Uani 1 1 d . . . . .
C7A C 1.1792(2) 0.7465(2) 0.70654(19) 0.0390(5) Uani 1 1 d . . . . .
H7A H 1.2146 0.6783 0.6640 0.047 Uiso 1 1 calc R . . . .
C8A C 1.2371(2) 0.8167(3) 0.8069(2) 0.0497(6) Uani 1 1 d . . . . .
H8A H 1.3148 0.7988 0.8333 0.060 Uiso 1 1 calc R . . . .
C9A C 1.1814(2) 0.9136(2) 0.8690(2) 0.0495(6) Uani 1 1 d . . . . .
H9A H 1.2201 0.9638 0.9380 0.059 Uiso 1 1 calc R . . . .
C10A C 1.0687(2) 0.9344(2) 0.82751(18) 0.0398(5) Uani 1 1 d . . . . .
H10A H 1.0284 0.9986 0.8711 0.048 Uiso 1 1 calc R . . . .
C11A C 0.86099(17) 0.69264(19) 0.56215(16) 0.0285(4) Uani 1 1 d . . . . .
H11C H 0.8310 0.7060 0.6374 0.034 Uiso 1 1 calc R . . . .
H11D H 0.8278 0.6064 0.5205 0.034 Uiso 1 1 calc R . . . .
C12A C 0.80390(18) 0.77680(18) 0.50858(15) 0.0268(4) Uani 1 1 d . . . . .
C13A C 0.67277(18) 0.7868(2) 0.50502(16) 0.0313(4) Uani 1 1 d . . . . .
C14A C 0.6220(2) 0.8614(2) 0.45267(18) 0.0410(5) Uani 1 1 d . . . . .
H14A H 0.5319 0.8644 0.4522 0.049 Uiso 1 1 calc R . . . .
C15A C 0.7025(2) 0.9307(2) 0.4015(2) 0.0452(6) Uani 1 1 d . . . . .
H15A H 0.6686 0.9813 0.3644 0.054 Uiso 1 1 calc R . . . .
C16A C 0.8327(2) 0.9265(2) 0.40427(19) 0.0400(5) Uani 1 1 d . . . . .
H16A H 0.8890 0.9756 0.3699 0.048 Uiso 1 1 calc R . . . .
C17A C 0.8830(2) 0.85087(19) 0.45700(17) 0.0324(4) Uani 1 1 d . . . . .
H17A H 0.9734 0.8496 0.4579 0.039 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
O1 N4 1.235(3) . ?
O2 N4 1.222(3) . ?
O1B N4 1.170(8) . ?
O2B N4 1.261(8) . ?
N1 C1 1.342(3) . ?
N1 C5 1.342(3) . ?
N2 C6 1.336(3) . ?
N2 C10 1.344(3) . ?
N3 C1 1.403(2) . ?
N3 C6 1.404(2) . ?
N3 C11 1.463(2) . ?
N4 C13 1.480(3) . ?
C1 C2 1.394(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(3) . ?
C12 C13 1.394(3) . ?
C12 C17 1.390(3) . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.362(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(3) . ?
C17 H17 0.9500 . ?
O1A N4A 1.222(3) . ?
O2A N4A 1.232(2) . ?
N1A C1A 1.327(3) . ?
N1A C5A 1.349(3) . ?
N2A C6A 1.339(3) . ?
N2A C10A 1.342(3) . ?
N3A C1A 1.411(2) . ?
N3A C6A 1.404(2) . ?
N3A C11A 1.465(2) . ?
N4A C13A 1.476(3) . ?
C1A C2A 1.405(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.377(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.380(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.369(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.394(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.379(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.387(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.369(3) . ?
C10A H10A 0.9500 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.517(3) . ?
C12A C13A 1.399(3) . ?
C12A C17A 1.400(3) . ?
C13A C14A 1.385(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.369(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.373(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.396(3) . ?
C17A H17A 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
C5 N1 C1 117.42(18) . . ?
C6 N2 C10 117.95(19) . . ?
C1 N3 C6 124.30(16) . . ?
C1 N3 C11 117.21(16) . . ?
C6 N3 C11 118.30(16) . . ?
O1 N4 C13 119.4(2) . . ?
O2 N4 O1 121.2(3) . . ?
O2 N4 C13 119.2(2) . . ?
O1B N4 O2B 134.2(9) . . ?
O1B N4 C13 118.5(6) . . ?
O2B N4 C13 107.1(6) . . ?
N1 C1 N3 115.03(16) . . ?
N1 C1 C2 122.53(18) . . ?
C2 C1 N3 122.31(18) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.94(19) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 124.0(2) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N2 C6 N3 114.94(17) . . ?
N2 C6 C7 122.17(19) . . ?
C7 C6 N3 122.84(18) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.5(2) . . ?
C10 C9 H9 121.2 . . ?
N2 C10 C9 123.9(2) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N3 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
N3 C11 C12 113.19(16) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C13 C12 C11 124.89(18) . . ?
C17 C12 C11 119.68(17) . . ?
C17 C12 C13 115.42(18) . . ?
C12 C13 N4 120.18(19) . . ?
C14 C13 N4 116.7(2) . . ?
C14 C13 C12 123.1(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 122.1(2) . . ?
C12 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C1A N1A C5A 117.56(18) . . ?
C6A N2A C10A 117.67(18) . . ?
C1A N3A C11A 118.43(16) . . ?
C6A N3A C1A 123.82(16) . . ?
C6A N3A C11A 117.65(15) . . ?
O1A N4A O2A 124.1(2) . . ?
O1A N4A C13A 118.68(17) . . ?
O2A N4A C13A 117.2(2) . . ?
N1A C1A N3A 115.79(17) . . ?
N1A C1A C2A 122.29(18) . . ?
C2A C1A N3A 121.83(18) . . ?
C1A C2A H2A 120.8 . . ?
C3A C2A C1A 118.3(2) . . ?
C3A C2A H2A 120.8 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0(2) . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 121.2 . . ?
C5A C4A C3A 117.58(19) . . ?
C5A C4A H4A 121.2 . . ?
N1A C5A C4A 124.2(2) . . ?
N1A C5A H5A 117.9 . . ?
C4A C5A H5A 117.9 . . ?
N2A C6A N3A 115.58(16) . . ?
N2A C6A C7A 122.24(19) . . ?
C7A C6A N3A 122.10(19) . . ?
C6A C7A H7A 120.7 . . ?
C8A C7A C6A 118.6(2) . . ?
C8A C7A H7A 120.7 . . ?
C7A C8A H8A 120.2 . . ?
C7A C8A C9A 119.6(2) . . ?
C9A C8A H8A 120.2 . . ?
C8A C9A H9A 121.2 . . ?
C10A C9A C8A 117.7(2) . . ?
C10A C9A H9A 121.2 . . ?
N2A C10A C9A 124.1(2) . . ?
N2A C10A H10A 118.0 . . ?
C9A C10A H10A 118.0 . . ?
N3A C11A H11C 108.8 . . ?
N3A C11A H11D 108.8 . . ?
N3A C11A C12A 113.87(16) . . ?
H11C C11A H11D 107.7 . . ?
C12A C11A H11C 108.8 . . ?
C12A C11A H11D 108.8 . . ?
C13A C12A C11A 124.51(18) . . ?
C13A C12A C17A 114.99(19) . . ?
C17A C12A C11A 120.50(17) . . ?
C12A C13A N4A 120.11(19) . . ?
C14A C13A N4A 116.28(19) . . ?
C14A C13A C12A 123.6(2) . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A C13A 119.5(2) . . ?
C15A C14A H14A 120.3 . . ?
C14A C15A H15A 120.3 . . ?
C14A C15A C16A 119.5(2) . . ?
C16A C15A H15A 120.3 . . ?
C15A C16A H16A 119.7 . . ?
C15A C16A C17A 120.6(2) . . ?
C17A C16A H16A 119.7 . . ?
C12A C17A H17A 119.1 . . ?
C16A C17A C12A 121.8(2) . . ?
C16A C17A H17A 119.1 . . ?

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
O1 N4 C13 C12 20.7(4) . . . . ?
O1 N4 C13 C14 -160.6(3) . . . . ?
O2 N4 C13 C12 -155.8(3) . . . . ?
O2 N4 C13 C14 23.0(4) . . . . ?
O1B N4 C13 C12 -17.9(10) . . . . ?
O1B N4 C13 C14 160.8(10) . . . . ?
O2B N4 C13 C12 158.3(8) . . . . ?
O2B N4 C13 C14 -22.9(9) . . . . ?
N1 C1 C2 C3 1.0(3) . . . . ?
N2 C6 C7 C8 3.3(3) . . . . ?
N3 C1 C2 C3 176.73(18) . . . . ?
N3 C6 C7 C8 -179.54(18) . . . . ?
N3 C11 C12 C13 -179.64(18) . . . . ?
N3 C11 C12 C17 -0.7(3) . . . . ?
N4 C13 C14 C15 -177.5(2) . . . . ?
C1 N1 C5 C4 -0.4(3) . . . . ?
C1 N3 C6 N2 -165.03(18) . . . . ?
C1 N3 C6 C7 17.7(3) . . . . ?
C1 N3 C11 C12 -104.85(19) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 N1 0.5(3) . . . . ?
C5 N1 C1 N3 -176.41(18) . . . . ?
C5 N1 C1 C2 -0.4(3) . . . . ?
C6 N2 C10 C9 -0.8(3) . . . . ?
C6 N3 C1 N1 -151.55(18) . . . . ?
C6 N3 C1 C2 32.4(3) . . . . ?
C6 N3 C11 C12 80.0(2) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C8 C9 C10 N2 2.1(3) . . . . ?
C10 N2 C6 N3 -179.35(17) . . . . ?
C10 N2 C6 C7 -2.0(3) . . . . ?
C11 N3 C1 N1 33.6(2) . . . . ?
C11 N3 C1 C2 -142.43(19) . . . . ?
C11 N3 C6 N2 9.8(2) . . . . ?
C11 N3 C6 C7 -167.54(17) . . . . ?
C11 C12 C13 N4 -4.7(3) . . . . ?
C11 C12 C13 C14 176.6(2) . . . . ?
C11 C12 C17 C16 -177.5(2) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
C13 C12 C17 C16 1.5(3) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C17 -1.8(4) . . . . ?
C15 C16 C17 C12 0.5(4) . . . . ?
C17 C12 C13 N4 176.30(19) . . . . ?
C17 C12 C13 C14 -2.4(3) . . . . ?
O1A N4A C13A C12A -27.8(3) . . . . ?
O1A N4A C13A C14A 152.8(2) . . . . ?
O2A N4A C13A C12A 150.9(2) . . . . ?
O2A N4A C13A C14A -28.4(3) . . . . ?
N1A C1A C2A C3A -2.3(3) . . . . ?
N2A C6A C7A C8A -3.2(3) . . . . ?
N3A C1A C2A C3A -178.8(2) . . . . ?
N3A C6A C7A C8A -179.9(2) . . . . ?
N3A C11A C12A C13A -172.19(17) . . . . ?
N3A C11A C12A C17A 8.4(3) . . . . ?
N4A C13A C14A C15A 178.9(2) . . . . ?
C1A N1A C5A C4A 1.4(3) . . . . ?
C1A N3A C6A N2A 148.78(19) . . . . ?
C1A N3A C6A C7A -34.4(3) . . . . ?
C1A N3A C11A C12A -81.5(2) . . . . ?
C1A C2A C3A C4A 1.2(3) . . . . ?
C2A C3A C4A C5A 1.0(3) . . . . ?
C3A C4A C5A N1A -2.4(3) . . . . ?
C5A N1A C1A N3A 177.69(18) . . . . ?
C5A N1A C1A C2A 1.0(3) . . . . ?
C6A N2A C10A C9A 1.3(3) . . . . ?
C6A N3A C1A N1A 164.71(18) . . . . ?
C6A N3A C1A C2A -18.6(3) . . . . ?
C6A N3A C11A C12A 102.0(2) . . . . ?
C6A C7A C8A C9A 2.0(4) . . . . ?
C7A C8A C9A C10A 0.7(4) . . . . ?
C8A C9A C10A N2A -2.5(4) . . . . ?
C10A N2A C6A N3A 178.45(18) . . . . ?
C10A N2A C6A C7A 1.6(3) . . . . ?
C11A N3A C1A N1A -11.5(3) . . . . ?
C11A N3A C1A C2A 165.13(19) . . . . ?
C11A N3A C6A N2A -34.9(3) . . . . ?
C11A N3A C6A C7A 141.9(2) . . . . ?
C11A C12A C13A N4A 2.8(3) . . . . ?
C11A C12A C13A C14A -177.88(19) . . . . ?
C11A C12A C17A C16A 178.10(18) . . . . ?
C12A C13A C14A C15A -0.4(3) . . . . ?
C13A C12A C17A C16A -1.3(3) . . . . ?
C13A C14A C15A C16A -0.9(3) . . . . ?
C14A C15A C16A C17A 1.1(3) . . . . ?
C15A C16A C17A C12A 0.1(3) . . . . ?
C17A C12A C13A N4A -177.80(18) . . . . ?
C17A C12A C13A C14A 1.5(3) . . . . ?

_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_eb106chcl3
_database_code_depnum_ccdc_archive 'CCDC 1868990'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        benzyldi(2-pyridyl)aminediiodoplatinum(II)
_chemical_formula_moiety         'C17 H15 I2 N3 Pt'
_chemical_formula_sum            'C17 H15 I2 N3 Pt'
_chemical_formula_weight         710.21
_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'
I I -0.4742 1.8119 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2074(5)
_cell_length_b                   9.2379(5)
_cell_length_c                   12.4613(8)
_cell_angle_alpha                75.880(4)
_cell_angle_beta                 77.716(3)
_cell_angle_gamma                66.204(3)
_cell_volume                     932.68(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23150
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.276
_exptl_absorpt_coefficient_mu    10.834
_exptl_absorpt_correction_T_max  0.8070
_exptl_absorpt_correction_T_min  0.3775
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.2000
Lambda/2 correction factor = 0.0015
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11251
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.803
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3719
_reflns_number_total             4222
_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       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²+3.2231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0605
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17)
;
_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
Pt1 Pt 0.80144(2) 0.13018(2) 0.16078(2) 0.01641(6) Uani 1 1 d . . . . .
I1 I 0.94997(4) 0.30623(4) 0.03293(3) 0.02899(10) Uani 1 1 d . . . . .
I2 I 0.93866(4) 0.10414(4) 0.33005(3) 0.02382(9) Uani 1 1 d . . . . .
N1 N 0.6767(5) 0.1524(5) 0.0368(4) 0.0190(9) Uani 1 1 d . . . . .
N2 N 0.6632(5) 0.0078(5) 0.2600(3) 0.0186(9) Uani 1 1 d . . . . .
N3 N 0.4467(4) 0.2101(5) 0.1723(3) 0.0174(9) Uani 1 1 d . . . . .
C1 C 0.5170(6) 0.1948(6) 0.0607(4) 0.0182(10) Uani 1 1 d . . . . .
C2 C 0.4227(6) 0.2249(6) -0.0207(4) 0.0206(10) Uani 1 1 d . . . . .
H2 H 0.3098 0.2566 -0.0027 0.025 Uiso 1 1 calc R . . . .
C3 C 0.4940(6) 0.2085(6) -0.1284(4) 0.0240(11) Uani 1 1 d . . . . .
H3 H 0.4305 0.2311 -0.1858 0.029 Uiso 1 1 calc R . . . .
C4 C 0.6591(6) 0.1589(6) -0.1524(5) 0.0233(11) Uani 1 1 d . . . . .
H4 H 0.7104 0.1453 -0.2259 0.028 Uiso 1 1 calc R . . . .
C5 C 0.7470(6) 0.1297(6) -0.0682(4) 0.0221(11) Uani 1 1 d . . . . .
H5 H 0.8604 0.0925 -0.0837 0.026 Uiso 1 1 calc R . . . .
C6 C 0.5029(6) 0.0827(6) 0.2581(4) 0.0172(10) Uani 1 1 d . . . . .
C7 C 0.4001(6) 0.0299(6) 0.3435(5) 0.0233(11) Uani 1 1 d . . . . .
H7 H 0.2876 0.0867 0.3471 0.028 Uiso 1 1 calc R . . . .
C8 C 0.4616(6) -0.1046(6) 0.4226(4) 0.0231(11) Uani 1 1 d . . . . .
H8 H 0.3922 -0.1397 0.4813 0.028 Uiso 1 1 calc R . . . .
C9 C 0.6257(7) -0.1880(6) 0.4153(4) 0.0245(11) Uani 1 1 d . . . . .
H9 H 0.6699 -0.2851 0.4655 0.029 Uiso 1 1 calc R . . . .
C10 C 0.7232(6) -0.1273(6) 0.3339(4) 0.0220(11) Uani 1 1 d . . . . .
H10 H 0.8359 -0.1821 0.3298 0.026 Uiso 1 1 calc R . . . .
C11 C 0.2897(6) 0.3355(6) 0.1927(4) 0.0221(11) Uani 1 1 d . . . . .
H11A H 0.2080 0.2860 0.2176 0.027 Uiso 1 1 calc R . . . .
H11B H 0.2629 0.4118 0.1222 0.027 Uiso 1 1 calc R . . . .
C12 C 0.2849(6) 0.4261(6) 0.2799(4) 0.0198(10) Uani 1 1 d . . . . .
C13 C 0.4218(6) 0.4406(6) 0.2991(4) 0.0219(11) Uani 1 1 d . . . . .
H13 H 0.5224 0.3873 0.2592 0.026 Uiso 1 1 calc R . . . .
C14 C 0.4136(7) 0.5313(6) 0.3752(5) 0.0236(11) Uani 1 1 d . . . . .
H14 H 0.5079 0.5407 0.3869 0.028 Uiso 1 1 calc R . . . .
C15 C 0.2677(7) 0.6082(6) 0.4342(5) 0.0288(12) Uani 1 1 d . . . . .
H15 H 0.2620 0.6698 0.4870 0.035 Uiso 1 1 calc R . . . .
C16 C 0.1297(7) 0.5958(7) 0.4167(4) 0.0277(12) Uani 1 1 d . . . . .
H16 H 0.0298 0.6494 0.4572 0.033 Uiso 1 1 calc R . . . .
C17 C 0.1372(7) 0.5055(7) 0.3403(5) 0.0273(12) Uani 1 1 d . . . . .
H17 H 0.0424 0.4971 0.3287 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 I1 2.5801(4) . ?
Pt1 I2 2.5971(4) . ?
Pt1 N1 2.039(4) . ?
Pt1 N2 2.058(4) . ?
N1 C1 1.345(6) . ?
N1 C5 1.356(7) . ?
N2 C6 1.357(6) . ?
N2 C10 1.345(6) . ?
N3 C1 1.418(6) . ?
N3 C6 1.388(6) . ?
N3 C11 1.460(6) . ?
C1 C2 1.380(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(7) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.509(7) . ?
C12 C13 1.394(7) . ?
C12 C17 1.408(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(8) . ?
C17 H17 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
I1 Pt1 I2 91.811(14) . . ?
N1 Pt1 I1 91.85(12) . . ?
N1 Pt1 I2 175.24(11) . . ?
N1 Pt1 N2 85.31(16) . . ?
N2 Pt1 I1 174.62(11) . . ?
N2 Pt1 I2 90.80(11) . . ?
C1 N1 Pt1 117.9(3) . . ?
C1 N1 C5 119.1(5) . . ?
C5 N1 Pt1 123.0(3) . . ?
C6 N2 Pt1 115.9(3) . . ?
C10 N2 Pt1 122.8(3) . . ?
C10 N2 C6 120.7(4) . . ?
C1 N3 C11 119.1(4) . . ?
C6 N3 C1 119.4(4) . . ?
C6 N3 C11 119.0(4) . . ?
N1 C1 N3 118.3(4) . . ?
N1 C1 C2 121.4(5) . . ?
C2 C1 N3 120.3(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.9(5) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N2 C6 N3 118.9(4) . . ?
N2 C6 C7 118.8(4) . . ?
N3 C6 C7 122.3(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(5) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.7(5) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 121.8(5) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N3 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
N3 C11 C12 112.0(4) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 C17 118.5(5) . . ?
C17 C12 C11 119.5(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(5) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.2(5) . . ?
C16 C17 H17 119.9 . . ?

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
Pt1 N1 C1 N3 -4.5(6) . . . . ?
Pt1 N1 C1 C2 174.7(4) . . . . ?
Pt1 N1 C5 C4 -174.2(4) . . . . ?
Pt1 N2 C6 N3 16.3(6) . . . . ?
Pt1 N2 C6 C7 -163.0(4) . . . . ?
Pt1 N2 C10 C9 165.9(4) . . . . ?
N1 C1 C2 C3 1.1(8) . . . . ?
N2 C6 C7 C8 -5.4(8) . . . . ?
N3 C1 C2 C3 -179.7(5) . . . . ?
N3 C6 C7 C8 175.3(5) . . . . ?
N3 C11 C12 C13 27.1(7) . . . . ?
N3 C11 C12 C17 -156.2(5) . . . . ?
C1 N1 C5 C4 4.3(8) . . . . ?
C1 N3 C6 N2 46.4(6) . . . . ?
C1 N3 C6 C7 -134.3(5) . . . . ?
C1 N3 C11 C12 -134.1(5) . . . . ?
C1 C2 C3 C4 1.4(8) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C3 C4 C5 N1 -1.9(8) . . . . ?
C5 N1 C1 N3 176.9(4) . . . . ?
C5 N1 C1 C2 -3.9(7) . . . . ?
C6 N2 C10 C9 -4.9(8) . . . . ?
C6 N3 C1 N1 -54.0(6) . . . . ?
C6 N3 C1 C2 126.8(5) . . . . ?
C6 N3 C11 C12 64.0(6) . . . . ?
C6 C7 C8 C9 -1.1(8) . . . . ?
C7 C8 C9 C10 4.6(8) . . . . ?
C8 C9 C10 N2 -1.7(8) . . . . ?
C10 N2 C6 N3 -172.3(4) . . . . ?
C10 N2 C6 C7 8.4(7) . . . . ?
C11 N3 C1 N1 144.1(5) . . . . ?
C11 N3 C1 C2 -35.1(7) . . . . ?
C11 N3 C6 N2 -151.7(5) . . . . ?
C11 N3 C6 C7 27.6(7) . . . . ?
C11 C12 C13 C14 176.5(5) . . . . ?
C11 C12 C17 C16 -176.8(5) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C13 C12 C17 C16 0.1(8) . . . . ?
C13 C14 C15 C16 -0.5(8) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C15 C16 C17 C12 -0.1(8) . . . . ?
C17 C12 C13 C14 -0.3(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_eb109_dsad
_database_code_depnum_ccdc_archive 'CCDC 1868988'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        2-iodobenzyldi(2-pyridyl)amine
_chemical_formula_moiety         'C17 H14 I N3'
_chemical_formula_sum            'C17 H14 I N3'
_chemical_formula_weight         387.21
_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'
I I -0.4742 1.8119 '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                   10.1702(3)
_cell_length_b                   15.1631(7)
_cell_length_c                   10.8990(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.434(2)
_cell_angle_gamma                90
_cell_volume                     1517.86(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4277
_cell_measurement_temperature    170
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      1.00
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.367
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0782 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.8461.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.596
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16275
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.084
_diffrn_reflns_theta_min         2.467
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3781
_reflns_number_total             4418
_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       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.115
_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)+(0.0209P)²+4.3464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17)
;
_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
I1 I 0.25187(2) 0.02373(2) 0.49433(2) 0.02074(7) Uani 1 1 d . . . . .
N1 N 0.6457(3) -0.05826(19) 0.9789(3) 0.0202(5) Uani 1 1 d . . . . .
N2 N 0.6674(3) -0.20804(19) 0.6168(3) 0.0215(5) Uani 1 1 d . . . . .
N3 N 0.6611(3) -0.13207(17) 0.7996(2) 0.0182(5) Uani 1 1 d . . . . .
C1 C 0.7326(3) -0.09698(19) 0.9309(3) 0.0168(5) Uani 1 1 d . . . . .
C2 C 0.8840(3) -0.0978(2) 1.0024(3) 0.0207(6) Uani 1 1 d . . . . .
H2 H 0.9429 -0.1252 0.9653 0.025 Uiso 1 1 calc R . . . .
C3 C 0.9463(4) -0.0576(2) 1.1289(3) 0.0244(6) Uani 1 1 d . . . . .
H3 H 1.0490 -0.0576 1.1803 0.029 Uiso 1 1 calc R . . . .
C4 C 0.8577(4) -0.0175(2) 1.1797(3) 0.0255(7) Uani 1 1 d . . . . .
H4 H 0.8979 0.0104 1.2661 0.031 Uiso 1 1 calc R . . . .
C5 C 0.7091(4) -0.0193(2) 1.1009(3) 0.0227(6) Uani 1 1 d . . . . .
H5 H 0.6482 0.0087 1.1352 0.027 Uiso 1 1 calc R . . . .
C6 C 0.7151(3) -0.2027(2) 0.7522(3) 0.0163(5) Uani 1 1 d . . . . .
C7 C 0.8087(3) -0.2665(2) 0.8402(3) 0.0193(6) Uani 1 1 d . . . . .
H7 H 0.8386 -0.2627 0.9355 0.023 Uiso 1 1 calc R . . . .
C8 C 0.8561(4) -0.3345(2) 0.7860(3) 0.0239(6) Uani 1 1 d . . . . .
H8 H 0.9208 -0.3776 0.8439 0.029 Uiso 1 1 calc R . . . .
C9 C 0.8088(4) -0.3399(2) 0.6454(3) 0.0235(6) Uani 1 1 d . . . . .
H9 H 0.8410 -0.3859 0.6056 0.028 Uiso 1 1 calc R . . . .
C10 C 0.7134(4) -0.2759(2) 0.5667(3) 0.0230(6) Uani 1 1 d . . . . .
H10 H 0.6782 -0.2802 0.4708 0.028 Uiso 1 1 calc R . . . .
C11 C 0.5291(3) -0.0872(2) 0.7048(3) 0.0179(5) Uani 1 1 d . . . . .
H11A H 0.5351 -0.0796 0.6171 0.021 Uiso 1 1 calc R . . . .
H11B H 0.5265 -0.0276 0.7409 0.021 Uiso 1 1 calc R . . . .
C12 C 0.3880(3) -0.13393(19) 0.6785(3) 0.0156(5) Uani 1 1 d . . . . .
C13 C 0.2551(3) -0.0996(2) 0.5857(3) 0.0186(6) Uani 1 1 d . . . . .
C14 C 0.1247(4) -0.1429(2) 0.5550(4) 0.0263(7) Uani 1 1 d . . . . .
H14 H 0.0363 -0.1196 0.4881 0.032 Uiso 1 1 calc R . . . .
C15 C 0.1235(3) -0.2251(2) 0.6261(3) 0.0214(6) Uani 1 1 d . . . . .
H15 H 0.0355 -0.2545 0.6110 0.026 Uiso 1 1 calc R . . . .
C16 C 0.2544(4) -0.2562(2) 0.7138(4) 0.0308(8) Uani 1 1 d . . . . .
H16 H 0.2575 -0.3105 0.7586 0.037 Uiso 1 1 calc R . . . .
C17 C 0.3854(4) -0.2132(2) 0.7424(3) 0.0233(6) Uani 1 1 d . . . . .
H17 H 0.4741 -0.2381 0.8062 0.028 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
I1 C13 2.112(3) . ?
N1 C1 1.340(4) . ?
N1 C5 1.340(4) . ?
N2 C6 1.343(4) . ?
N2 C10 1.340(4) . ?
N3 C1 1.402(4) . ?
N3 C6 1.400(4) . ?
N3 C11 1.463(4) . ?
C1 C2 1.396(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.513(4) . ?
C12 C13 1.395(4) . ?
C12 C17 1.394(4) . ?
C13 C14 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.470(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.347(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(5) . ?
C17 H17 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
C1 N1 C5 117.6(3) . . ?
C10 N2 C6 118.0(3) . . ?
C1 N3 C11 117.4(2) . . ?
C6 N3 C1 123.6(2) . . ?
C6 N3 C11 118.8(2) . . ?
N1 C1 N3 115.2(3) . . ?
N1 C1 C2 122.7(3) . . ?
C2 C1 N3 122.0(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N2 C6 N3 115.9(3) . . ?
N2 C6 C7 121.9(3) . . ?
N3 C6 C7 122.2(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 121.4 . . ?
C10 C9 C8 117.3(3) . . ?
C10 C9 H9 121.4 . . ?
N2 C10 C9 124.2(3) . . ?
N2 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N3 C11 H11A 108.5 . . ?
N3 C11 H11B 108.5 . . ?
N3 C11 C12 115.1(2) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C13 C12 C11 120.5(3) . . ?
C17 C12 C11 121.9(3) . . ?
C17 C12 C13 117.6(3) . . ?
C12 C13 I1 119.1(2) . . ?
C14 C13 I1 119.1(2) . . ?
C14 C13 C12 121.8(3) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 121.9 . . ?
C16 C15 C14 116.2(3) . . ?
C16 C15 H15 121.9 . . ?
C15 C16 H16 118.2 . . ?
C15 C16 C17 123.5(3) . . ?
C17 C16 H16 118.2 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.9(3) . . ?
C16 C17 H17 119.6 . . ?

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
I1 C13 C14 C15 -174.9(2) . . . . ?
N1 C1 C2 C3 0.7(5) . . . . ?
N2 C6 C7 C8 2.2(5) . . . . ?
N3 C1 C2 C3 176.7(3) . . . . ?
N3 C6 C7 C8 179.4(3) . . . . ?
N3 C11 C12 C13 -177.3(3) . . . . ?
N3 C11 C12 C17 1.1(4) . . . . ?
C1 N1 C5 C4 -0.5(5) . . . . ?
C1 N3 C6 N2 -156.4(3) . . . . ?
C1 N3 C6 C7 26.2(4) . . . . ?
C1 N3 C11 C12 -105.1(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 N1 0.6(5) . . . . ?
C5 N1 C1 N3 -176.4(3) . . . . ?
C5 N1 C1 C2 -0.2(5) . . . . ?
C6 N2 C10 C9 -1.2(5) . . . . ?
C6 N3 C1 N1 -153.2(3) . . . . ?
C6 N3 C1 C2 30.6(4) . . . . ?
C6 N3 C11 C12 79.6(3) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C8 C9 C10 N2 2.1(5) . . . . ?
C10 N2 C6 N3 -178.4(3) . . . . ?
C10 N2 C6 C7 -1.0(5) . . . . ?
C11 N3 C1 N1 31.8(4) . . . . ?
C11 N3 C1 C2 -144.4(3) . . . . ?
C11 N3 C6 N2 18.5(4) . . . . ?
C11 N3 C6 C7 -158.8(3) . . . . ?
C11 C12 C13 I1 -5.0(4) . . . . ?
C11 C12 C13 C14 177.1(3) . . . . ?
C11 C12 C17 C16 -178.3(3) . . . . ?
C12 C13 C14 C15 3.1(5) . . . . ?
C13 C12 C17 C16 0.1(4) . . . . ?
C13 C14 C15 C16 -3.6(5) . . . . ?
C14 C15 C16 C17 2.5(5) . . . . ?
C15 C16 C17 C12 -0.9(5) . . . . ?
C17 C12 C13 I1 176.6(2) . . . . ?
C17 C12 C13 C14 -1.3(4) . . . . ?

# start Validation Reply Form
_vrf_PLAT230_GLOBAL              
;
PROBLEM: Hirshfeld Test Diff for C15 --C16 . 12.0 s.u.
RESPONSE: One of the aromatic rings is slightly disordered. No disorder model
was used in the final refinement. 
;
# end Validation Reply Form

_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_eb148_g
_database_code_depnum_ccdc_archive 'CCDC 1868992'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
'Bis(2-nitrobenzyldi(2-pyridyl)amine)platinum(II) triflate'
_chemical_formula_moiety         'C34 H28 N8 O4 Pt, 4(H2 O), 2(Br)'
_chemical_formula_sum            'C34 H36 Br2 N8 O8 Pt'
_chemical_formula_weight         1039.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H28 N8 O4 Br2 Pt1'
_chemical_oxdiff_usercomment     'colorless needle'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.6750(10)
_cell_length_b                   14.4166(4)
_cell_length_c                   15.3498(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3690.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2328
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      27.8460
_cell_measurement_theta_min      2.2810
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.534
_exptl_absorpt_coefficient_mu    6.030
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 -1 0.0155
5 0 1 0.0155
0 1 0 0.0155
0 -1 0 0.0155
-2 0 -5 0.0418
2 0 5 0.0418
-5 -3 -1 0.0082

_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0000 0.0000 -1.0000 0.1750 0.0395 0.1232
5.0000 -0.0000 1.0000 -0.1750 -0.0395 -0.1232
0.0000 1.0000 -0.0000 -0.0022 0.0476 -0.0121
-0.0000 -1.0000 0.0000 0.0022 -0.0476 0.0121
-2.0000 0.0000 -5.0000 -0.0167 0.0597 0.2383
2.0000 -0.0000 5.0000 0.0167 -0.0597 -0.2383
-5.0000 -3.0000 -1.0000 0.1818 -0.1035 0.1595

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8462
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.404
_diffrn_reflns_theta_min         1.867
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0053
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00   7.00   1.00  250.00    --  -16.76 -99.00-120.00   27
  2  ω    -47.00  53.00   1.00  250.00    --  -16.76  77.00  60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0387754000
_diffrn_orient_matrix_UB_12      -0.0022478000
_diffrn_orient_matrix_UB_13      0.0188539000
_diffrn_orient_matrix_UB_21      -0.0059816000
_diffrn_orient_matrix_UB_22      0.0476379000
_diffrn_orient_matrix_UB_23      -0.0095547000
_diffrn_orient_matrix_UB_31      -0.0164248000
_diffrn_orient_matrix_UB_32      -0.0121112000
_diffrn_orient_matrix_UB_33      -0.0410913000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2530
_reflns_number_total             3964
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.837
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.049
_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)+(0.0257P)²+3.8247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B), O4(H4A,H4B)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_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
Pt1 Pt 0.5000 0.5000 0.5000 0.01086(8) Uani 1 2 d S T P . .
O1 O 0.5776(2) 0.5887(3) 0.2914(2) 0.0231(9) Uani 1 1 d . . . . .
O2 O 0.6496(3) 0.4897(3) 0.3626(3) 0.0272(10) Uani 1 1 d . . . . .
N1 N 0.4241(3) 0.5910(3) 0.4427(2) 0.0139(10) Uani 1 1 d . . . . .
N2 N 0.5417(2) 0.6084(3) 0.5690(2) 0.0127(10) Uani 1 1 d . . . . .
N3 N 0.5315(3) 0.6963(3) 0.4408(2) 0.0118(10) Uani 1 1 d . . . . .
N4 N 0.6354(3) 0.5688(3) 0.3378(3) 0.0175(11) Uani 1 1 d . . . . .
C1 C 0.4512(3) 0.6753(4) 0.4193(3) 0.0134(12) Uani 1 1 d . . . . .
C2 C 0.4022(3) 0.7382(4) 0.3763(3) 0.0183(13) Uani 1 1 d . . . . .
H2 H 0.4224 0.7974 0.3600 0.022 Uiso 1 1 calc R . . . .
C3 C 0.3236(3) 0.7139(4) 0.3573(3) 0.0175(13) Uani 1 1 d . . . . .
H3 H 0.2893 0.7557 0.3273 0.021 Uiso 1 1 calc R . . . .
C4 C 0.2963(3) 0.6275(4) 0.3830(3) 0.0192(13) Uani 1 1 d . . . . .
H4 H 0.2427 0.6093 0.3706 0.023 Uiso 1 1 calc R . . . .
C5 C 0.3464(3) 0.5685(4) 0.4261(3) 0.0166(12) Uani 1 1 d . . . . .
H5 H 0.3265 0.5101 0.4451 0.020 Uiso 1 1 calc R . . . .
C6 C 0.5536(3) 0.6909(4) 0.5298(3) 0.0120(11) Uani 1 1 d . . . . .
C7 C 0.5851(3) 0.7661(4) 0.5746(3) 0.0160(12) Uani 1 1 d . . . . .
H7 H 0.5929 0.8238 0.5459 0.019 Uiso 1 1 calc R . . . .
C8 C 0.6050(3) 0.7560(4) 0.6614(3) 0.0196(13) Uani 1 1 d . . . . .
H8 H 0.6270 0.8066 0.6931 0.023 Uiso 1 1 calc R . . . .
C9 C 0.5925(3) 0.6708(4) 0.7019(3) 0.0193(13) Uani 1 1 d . . . . .
H9 H 0.6064 0.6622 0.7613 0.023 Uiso 1 1 calc R . . . .
C10 C 0.5599(3) 0.6000(4) 0.6550(3) 0.0155(12) Uani 1 1 d . . . . .
H10 H 0.5496 0.5426 0.6833 0.019 Uiso 1 1 calc R . . . .
C11 C 0.5762(3) 0.7603(4) 0.3837(3) 0.0157(12) Uani 1 1 d . . . . .
H11A H 0.5707 0.8246 0.4056 0.019 Uiso 1 1 calc R . . . .
H11B H 0.5538 0.7579 0.3241 0.019 Uiso 1 1 calc R . . . .
C12 C 0.6641(3) 0.7330(4) 0.3819(3) 0.0126(12) Uani 1 1 d . . . . .
C13 C 0.6910(3) 0.6438(4) 0.3641(3) 0.0156(12) Uani 1 1 d . . . . .
C14 C 0.7712(3) 0.6183(4) 0.3679(3) 0.0180(13) Uani 1 1 d . . . . .
H14 H 0.7868 0.5559 0.3576 0.022 Uiso 1 1 calc R . . . .
C15 C 0.8275(3) 0.6849(4) 0.3869(3) 0.0227(14) Uani 1 1 d . . . . .
H15 H 0.8828 0.6693 0.3892 0.027 Uiso 1 1 calc R . . . .
C16 C 0.8027(3) 0.7754(4) 0.4027(3) 0.0196(13) Uani 1 1 d . . . . .
H16 H 0.8414 0.8221 0.4146 0.024 Uiso 1 1 calc R . . . .
C17 C 0.7213(3) 0.7984(4) 0.4013(3) 0.0151(12) Uani 1 1 d . . . . .
H17 H 0.7053 0.8601 0.4140 0.018 Uiso 1 1 calc R . . . .
O3 O 0.8733(4) 0.4710(3) 0.4980(3) 0.0495(14) Uani 1 1 d . . . . .
H3A H 0.9090 0.4855 0.4607 0.074 Uiso 1 1 d G . . . .
H3B H 0.8780 0.5057 0.5425 0.074 Uiso 1 1 d G . . . .
O4 O 0.9683(3) 0.5325(5) 0.3619(3) 0.0639(17) Uani 1 1 d . . . . .
H4A H 1.0165 0.5131 0.3607 0.096 Uiso 1 1 d G . . . .
H4B H 0.9457 0.5204 0.3136 0.096 Uiso 1 1 d G . . . .
Br1 Br 0.85048(4) 0.45849(5) 0.20366(4) 0.03595(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.024(4) 5_666 ?
Pt1 N1 2.024(4) . ?
Pt1 N2 2.012(4) 5_666 ?
Pt1 N2 2.011(4) . ?
O1 N4 1.232(5) . ?
O2 N4 1.226(5) . ?
N1 C1 1.346(7) . ?
N1 C5 1.359(7) . ?
N2 C6 1.348(6) . ?
N2 C10 1.359(6) . ?
N3 C1 1.413(7) . ?
N3 C6 1.417(6) . ?
N3 C11 1.473(6) . ?
N4 C13 1.481(7) . ?
C1 C2 1.387(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(7) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.519(7) . ?
C12 C13 1.389(7) . ?
C12 C17 1.374(7) . ?
C13 C14 1.387(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(7) . ?
C17 H17 0.9500 . ?
O3 H3A 0.8515 . ?
O3 H3B 0.8501 . ?
O4 H4A 0.8506 . ?
O4 H4B 0.8497 . ?

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 Pt1 N1 180.00(19) . 5_666 ?
N2 Pt1 N1 86.67(17) 5_666 5_666 ?
N2 Pt1 N1 93.33(17) 5_666 . ?
N2 Pt1 N1 86.67(17) . . ?
N2 Pt1 N1 93.33(17) . 5_666 ?
N2 Pt1 N2 180.0(2) . 5_666 ?
C1 N1 Pt1 119.4(4) . . ?
C1 N1 C5 119.0(5) . . ?
C5 N1 Pt1 121.5(4) . . ?
C6 N2 Pt1 120.1(3) . . ?
C6 N2 C10 118.6(5) . . ?
C10 N2 Pt1 121.3(4) . . ?
C1 N3 C6 117.3(4) . . ?
C1 N3 C11 118.3(4) . . ?
C6 N3 C11 118.5(4) . . ?
O1 N4 C13 118.6(4) . . ?
O2 N4 O1 123.2(5) . . ?
O2 N4 C13 118.2(5) . . ?
N1 C1 N3 116.7(5) . . ?
N1 C1 C2 121.4(5) . . ?
C2 C1 N3 121.9(5) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(5) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.7(5) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N2 C6 N3 116.2(4) . . ?
N2 C6 C7 121.6(5) . . ?
C7 C6 N3 122.2(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(5) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(5) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(5) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.4(5) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
N3 C11 C12 109.7(4) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C13 C12 C11 123.8(5) . . ?
C17 C12 C11 119.2(5) . . ?
C17 C12 C13 116.9(5) . . ?
C12 C13 N4 121.8(5) . . ?
C14 C13 N4 115.0(5) . . ?
C14 C13 C12 123.2(5) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.8(5) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(5) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 121.0(5) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
H3A O3 H3B 109.3 . . ?
H4A O4 H4B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 O3 0.95 2.32 3.254(7) 169.3 8_765
C15 H15 O4 0.95 2.47 3.239(8) 138.1 .
C16 H16 O2 0.95 2.55 3.249(7) 130.7 8_765
C17 H17 O3 0.95 2.44 3.300(7) 151.1 8_765
O3 H3A O4 0.85 1.94 2.769(8) 166.0 .
O3 H3B Br1 0.85 2.57 3.338(4) 151.1 7_566
O4 H4A Br1 0.85 2.55 3.358(5) 158.4 3_755
O4 H4B Br1 0.85 2.48 3.301(6) 161.9 .

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
Pt1 N1 C1 N3 -3.1(6) . . . . ?
Pt1 N1 C1 C2 177.0(4) . . . . ?
Pt1 N1 C5 C4 -176.1(4) . . . . ?
Pt1 N2 C6 N3 2.9(6) . . . . ?
Pt1 N2 C6 C7 -177.5(4) . . . . ?
Pt1 N2 C10 C9 176.2(4) . . . . ?
O1 N4 C13 C12 35.7(7) . . . . ?
O1 N4 C13 C14 -143.2(5) . . . . ?
O2 N4 C13 C12 -145.1(5) . . . . ?
O2 N4 C13 C14 36.0(6) . . . . ?
N1 C1 C2 C3 0.2(8) . . . . ?
N2 C6 C7 C8 0.2(8) . . . . ?
N3 C1 C2 C3 -179.6(5) . . . . ?
N3 C6 C7 C8 179.7(5) . . . . ?
N3 C11 C12 C13 51.6(6) . . . . ?
N3 C11 C12 C17 -126.3(5) . . . . ?
N4 C13 C14 C15 176.3(4) . . . . ?
C1 N1 C5 C4 3.0(7) . . . . ?
C1 N3 C6 N2 57.6(6) . . . . ?
C1 N3 C6 C7 -122.0(6) . . . . ?
C1 N3 C11 C12 -147.1(4) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C3 C4 C5 N1 -2.0(8) . . . . ?
C5 N1 C1 N3 177.8(4) . . . . ?
C5 N1 C1 C2 -2.1(7) . . . . ?
C6 N2 C10 C9 -2.5(8) . . . . ?
C6 N3 C1 N1 -57.4(6) . . . . ?
C6 N3 C1 C2 122.5(5) . . . . ?
C6 N3 C11 C12 60.5(6) . . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
C7 C8 C9 C10 -0.8(8) . . . . ?
C8 C9 C10 N2 2.3(8) . . . . ?
C10 N2 C6 N3 -178.4(4) . . . . ?
C10 N2 C6 C7 1.2(8) . . . . ?
C11 N3 C1 N1 149.9(4) . . . . ?
C11 N3 C1 C2 -30.2(7) . . . . ?
C11 N3 C6 N2 -149.8(5) . . . . ?
C11 N3 C6 C7 30.7(7) . . . . ?
C11 C12 C13 N4 5.4(7) . . . . ?
C11 C12 C13 C14 -175.8(5) . . . . ?
C11 C12 C17 C16 178.2(5) . . . . ?
C12 C13 C14 C15 -2.6(8) . . . . ?
C13 C12 C17 C16 0.2(7) . . . . ?
C13 C14 C15 C16 0.7(8) . . . . ?
C14 C15 C16 C17 1.4(8) . . . . ?
C15 C16 C17 C12 -1.9(8) . . . . ?
C17 C12 C13 N4 -176.7(4) . . . . ?
C17 C12 C13 C14 2.1(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.486
_oxdiff_exptl_absorpt_empirical_full_min 0.867
####################################################################### 
# 
# 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_eb107_2_dsad
_database_code_depnum_ccdc_archive 'CCDC 1868991'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
'Bis(benzyldi(2-pyridyl)amine)platinum(II) triflate'
_chemical_formula_moiety         'C34 H30 N6 Pt, 2(C F3 O3 S)'
_chemical_formula_sum            'C36 H30 F6 N6 O6 Pt S2'
_chemical_formula_weight         1015.87
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.5841(10)
_cell_length_b                   10.0509(3)
_cell_length_c                   18.4827(7)
_cell_angle_alpha                90
_cell_angle_beta                 120.9300(10)
_cell_angle_gamma                90
_cell_volume                     3758.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.00
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.721
_exptl_absorpt_coefficient_mu    3.929
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0658 after correction.
The Ratio of minimum to maximum transmission is 0.8090.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.076
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16911
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.951
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3321
_reflns_number_total             4475
_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       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.134
_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     259
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.067
_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)+36.6551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17)
;
_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
Pt1 Pt 0.5000 0.5000 0.5000 0.01658(7) Uani 1 2 d S T P . .
N1 N 0.43827(18) 0.4017(4) 0.3920(2) 0.0191(8) Uani 1 1 d . . . . .
N2 N 0.42970(17) 0.4730(4) 0.5296(2) 0.0195(8) Uani 1 1 d . . . . .
N3 N 0.35035(17) 0.5196(4) 0.3883(2) 0.0203(8) Uani 1 1 d . . . . .
C1 C 0.3736(2) 0.4340(4) 0.3494(3) 0.0166(9) Uani 1 1 d . . . . .
C2 C 0.3316(2) 0.3841(4) 0.2684(3) 0.0194(9) Uani 1 1 d . . . . .
H2 H 0.2865 0.4103 0.2375 0.023 Uiso 1 1 calc R . . . .
C3 C 0.3559(2) 0.2966(5) 0.2336(3) 0.0219(10) Uani 1 1 d . . . . .
H3 H 0.3280 0.2634 0.1782 0.026 Uiso 1 1 calc R . . . .
C4 C 0.4217(2) 0.2575(5) 0.2805(3) 0.0261(10) Uani 1 1 d . . . . .
H4 H 0.4390 0.1945 0.2585 0.031 Uiso 1 1 calc R . . . .
C5 C 0.4613(2) 0.3113(5) 0.3591(3) 0.0228(10) Uani 1 1 d . . . . .
H5 H 0.5063 0.2843 0.3914 0.027 Uiso 1 1 calc R . . . .
C6 C 0.36624(18) 0.5004(5) 0.4712(2) 0.0176(7) Uani 1 1 d . . . . .
C7 C 0.3190(2) 0.5102(5) 0.4952(3) 0.0220(9) Uani 1 1 d . . . . .
H7 H 0.2747 0.5338 0.4549 0.026 Uiso 1 1 calc R . . . .
C8 C 0.3370(2) 0.4856(5) 0.5774(3) 0.0249(10) Uani 1 1 d . . . . .
H8 H 0.3057 0.4957 0.5947 0.030 Uiso 1 1 calc R . . . .
C9 C 0.4014(2) 0.4457(5) 0.6352(3) 0.0277(11) Uani 1 1 d . . . . .
H9 H 0.4140 0.4227 0.6914 0.033 Uiso 1 1 calc R . . . .
C10 C 0.4460(2) 0.4405(5) 0.6089(3) 0.0240(10) Uani 1 1 d . . . . .
H10 H 0.4899 0.4131 0.6479 0.029 Uiso 1 1 calc R . . . .
C11 C 0.2941(2) 0.6072(5) 0.3332(3) 0.0231(10) Uani 1 1 d . . . . .
H11A H 0.2848 0.6671 0.3683 0.028 Uiso 1 1 calc R . . . .
H11B H 0.2543 0.5524 0.2982 0.028 Uiso 1 1 calc R . . . .
C12 C 0.3090(2) 0.6890(5) 0.2767(3) 0.0242(10) Uani 1 1 d . . . . .
C13 C 0.3660(3) 0.7665(5) 0.3122(4) 0.0353(12) Uani 1 1 d . . . . .
H13 H 0.3964 0.7646 0.3713 0.042 Uiso 1 1 calc R . . . .
C14 C 0.3777(4) 0.8462(6) 0.2605(5) 0.0527(18) Uani 1 1 d . . . . .
H14 H 0.4162 0.9003 0.2846 0.063 Uiso 1 1 calc R . . . .
C15 C 0.3351(4) 0.8487(6) 0.1754(5) 0.059(2) Uani 1 1 d . . . . .
H15 H 0.3439 0.9042 0.1407 0.070 Uiso 1 1 calc R . . . .
C16 C 0.2797(4) 0.7709(6) 0.1404(4) 0.0488(18) Uani 1 1 d . . . . .
H16 H 0.2503 0.7717 0.0810 0.059 Uiso 1 1 calc R . . . .
C17 C 0.2657(3) 0.6909(5) 0.1902(3) 0.0339(12) Uani 1 1 d . . . . .
H17 H 0.2268 0.6380 0.1654 0.041 Uiso 1 1 calc R . . . .
S1 S 0.64592(7) 0.11101(13) 0.49370(9) 0.0305(3) Uani 1 1 d . . . . .
F1 F 0.5876(2) -0.0485(4) 0.5481(3) 0.0757(13) Uani 1 1 d . . . . .
F2 F 0.5417(2) -0.0392(5) 0.4130(3) 0.0987(18) Uani 1 1 d . . . . .
F3 F 0.6308(2) -0.1475(4) 0.4865(3) 0.0693(13) Uani 1 1 d . . . . .
O1 O 0.6553(3) 0.1035(4) 0.4229(3) 0.0555(12) Uani 1 1 d . . . . .
O2 O 0.60414(18) 0.2161(4) 0.4922(3) 0.0402(10) Uani 1 1 d . . . . .
O3 O 0.70565(18) 0.0937(4) 0.5748(3) 0.0398(9) Uani 1 1 d . . . . .
C18 C 0.5981(3) -0.0380(6) 0.4846(4) 0.0484(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.023(4) . ?
Pt1 N1 2.023(4) 5_666 ?
Pt1 N2 2.014(4) 5_666 ?
Pt1 N2 2.014(4) . ?
N1 C1 1.349(5) . ?
N1 C5 1.353(6) . ?
N2 C6 1.349(5) . ?
N2 C10 1.351(6) . ?
N3 C1 1.401(5) . ?
N3 C6 1.392(5) . ?
N3 C11 1.477(5) . ?
C1 C2 1.395(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(7) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.506(7) . ?
C12 C13 1.391(7) . ?
C12 C17 1.386(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.363(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(8) . ?
C17 H17 0.9500 . ?
S1 O1 1.437(4) . ?
S1 O2 1.435(4) . ?
S1 O3 1.446(4) . ?
S1 C18 1.830(6) . ?
F1 C18 1.320(7) . ?
F2 C18 1.309(7) . ?
F3 C18 1.334(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 . 5_666 ?
N2 Pt1 N1 85.81(14) . . ?
N2 Pt1 N1 94.19(14) . 5_666 ?
N2 Pt1 N1 94.19(14) 5_666 . ?
N2 Pt1 N1 85.81(14) 5_666 5_666 ?
N2 Pt1 N2 180.0 5_666 . ?
C1 N1 Pt1 118.9(3) . . ?
C1 N1 C5 119.7(4) . . ?
C5 N1 Pt1 121.3(3) . . ?
C6 N2 Pt1 119.0(3) . . ?
C6 N2 C10 119.8(4) . . ?
C10 N2 Pt1 120.9(3) . . ?
C1 N3 C11 117.4(3) . . ?
C6 N3 C1 121.7(4) . . ?
C6 N3 C11 118.7(3) . . ?
N1 C1 N3 118.1(4) . . ?
N1 C1 C2 120.4(4) . . ?
C2 C1 N3 121.5(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N2 C6 N3 118.0(3) . . ?
N2 C6 C7 119.9(4) . . ?
N3 C6 C7 122.1(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.2(4) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 122.4(4) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 C12 110.9(4) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C13 C12 C11 119.4(4) . . ?
C17 C12 C11 120.7(5) . . ?
C17 C12 C13 119.9(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(7) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(6) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(6) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 120.4 . . ?
C16 C17 C12 119.3(6) . . ?
C16 C17 H17 120.4 . . ?
O1 S1 O3 114.4(3) . . ?
O1 S1 C18 104.5(3) . . ?
O2 S1 O1 116.5(3) . . ?
O2 S1 O3 113.7(2) . . ?
O2 S1 C18 102.4(3) . . ?
O3 S1 C18 102.9(3) . . ?
F1 C18 S1 111.8(4) . . ?
F1 C18 F3 106.3(6) . . ?
F2 C18 S1 111.0(5) . . ?
F2 C18 F1 110.0(6) . . ?
F2 C18 F3 106.9(5) . . ?
F3 C18 S1 110.6(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
Pt1 N1 C1 N3 -9.5(5) . . . . ?
Pt1 N1 C1 C2 169.7(3) . . . . ?
Pt1 N1 C5 C4 -170.9(4) . . . . ?
Pt1 N2 C6 N3 13.1(6) . . . . ?
Pt1 N2 C6 C7 -166.3(4) . . . . ?
Pt1 N2 C10 C9 167.5(4) . . . . ?
N1 C1 C2 C3 3.0(7) . . . . ?
N2 C6 C7 C8 -3.1(7) . . . . ?
N3 C1 C2 C3 -177.8(4) . . . . ?
N3 C6 C7 C8 177.6(5) . . . . ?
N3 C11 C12 C13 -54.4(6) . . . . ?
N3 C11 C12 C17 127.7(5) . . . . ?
C1 N1 C5 C4 4.6(7) . . . . ?
C1 N3 C6 N2 45.4(6) . . . . ?
C1 N3 C6 C7 -135.3(5) . . . . ?
C1 N3 C11 C12 -54.8(5) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C2 C3 C4 C5 -2.5(7) . . . . ?
C3 C4 C5 N1 -0.3(7) . . . . ?
C5 N1 C1 N3 174.9(4) . . . . ?
C5 N1 C1 C2 -5.9(6) . . . . ?
C6 N2 C10 C9 -6.0(7) . . . . ?
C6 N3 C1 N1 -47.4(6) . . . . ?
C6 N3 C1 C2 133.3(4) . . . . ?
C6 N3 C11 C12 141.5(4) . . . . ?
C6 C7 C8 C9 -2.7(8) . . . . ?
C7 C8 C9 C10 4.0(8) . . . . ?
C8 C9 C10 N2 0.2(8) . . . . ?
C10 N2 C6 N3 -173.3(4) . . . . ?
C10 N2 C6 C7 7.3(7) . . . . ?
C11 N3 C1 N1 149.4(4) . . . . ?
C11 N3 C1 C2 -29.8(6) . . . . ?
C11 N3 C6 N2 -151.7(4) . . . . ?
C11 N3 C6 C7 27.7(7) . . . . ?
C11 C12 C13 C14 -176.9(5) . . . . ?
C11 C12 C17 C16 177.7(5) . . . . ?
C12 C13 C14 C15 -0.9(9) . . . . ?
C13 C12 C17 C16 -0.3(7) . . . . ?
C13 C14 C15 C16 -0.1(10) . . . . ?
C14 C15 C16 C17 1.0(9) . . . . ?
C15 C16 C17 C12 -0.8(8) . . . . ?
C17 C12 C13 C14 1.1(8) . . . . ?
O1 S1 C18 F1 177.3(5) . . . . ?
O1 S1 C18 F2 -59.4(6) . . . . ?
O1 S1 C18 F3 59.1(5) . . . . ?
O2 S1 C18 F1 -60.7(5) . . . . ?
O2 S1 C18 F2 62.5(5) . . . . ?
O2 S1 C18 F3 -178.9(4) . . . . ?
O3 S1 C18 F1 57.5(5) . . . . ?
O3 S1 C18 F2 -179.2(5) . . . . ?
O3 S1 C18 F3 -60.7(5) . . . . ?

_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_eb113t_g
_database_code_depnum_ccdc_archive 'CCDC 1868993'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
2-iodobenzyldi(2-pyridyl)aminediiodoplatinum(II)
_chemical_formula_moiety         'C17 H14 I3 N3 Pt'
_chemical_formula_sum            'C17 H14 I3 N3 Pt'
_chemical_formula_weight         836.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H20N3PtI3
_chemical_oxdiff_usercomment     'Clear, yellow, block 0.2 0.2 0.1'
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'
I I -0.4742 1.8119 '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/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                   8.9848(4)
_cell_length_b                   17.1114(8)
_cell_length_c                   13.3644(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.754(4)
_cell_angle_gamma                90
_cell_volume                     1995.77(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8153
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.5080
_cell_measurement_theta_min      2.7590
_shelx_estimated_absorpt_T_max   0.566
_shelx_estimated_absorpt_T_min   0.175
_exptl_absorpt_coefficient_mu    11.675
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.2288
_exptl_crystal_size_mid          0.1305
_exptl_crystal_size_min          0.0551
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19229
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.752
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 8.0053
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00  -17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2095  -37.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2095  -99.0000   60.0000 68

#__ type_ start__ end____ width___ exp.time_
  3 omega    5.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2095   37.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2095  178.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2095    0.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega    3.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2095   37.0000 -120.0000 88
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0006405000
_diffrn_orient_matrix_UB_12      0.0376149000
_diffrn_orient_matrix_UB_13      -0.0221420000
_diffrn_orient_matrix_UB_21      0.0796138000
_diffrn_orient_matrix_UB_22      0.0031538000
_diffrn_orient_matrix_UB_23      0.0225612000
_diffrn_orient_matrix_UB_31      0.0163057000
_diffrn_orient_matrix_UB_32      -0.0171021000
_diffrn_orient_matrix_UB_33      -0.0445874000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4717
_reflns_number_total             5606
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.035
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5606
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0089P)²+23.2925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N3-C11 \\sim N3-C11A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 I3-C13 \\sim I3A-C13A
 with sigma of 0.02
 C12-N3 \\sim N3-C12A
 with sigma of 0.02
 I3-C11 \\sim I3A-C11A
 with sigma of 0.02
3. Restrained planarity
 I3A, C11A, C12A, C13A, C14A, C15A, C16A, C17A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C17) = Uanis(C17A)
Uanis(C16) = Uanis(C16A)
Uanis(C15) = Uanis(C15A)
Uanis(C14) = Uanis(C14A)
Uanis(C13) = Uanis(C13A)
5. Others
 Sof(I3A)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(C13A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=1-FVAR(1)
 Sof(I3)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C11A(H11C,H11D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A)
6.c Fitted hexagon refined as free rotating group:
 C12A(C13A,C14A,C15A,C16A,C17A)
;
_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
Pt1 Pt 0.43301(4) 0.87479(2) 0.55150(2) 0.02414(8) Uani 1 1 d . . . . .
I1 I 0.34319(7) 0.91309(4) 0.71516(4) 0.03611(14) Uani 1 1 d . . . . .
I2 I 0.70119(6) 0.93540(4) 0.62708(4) 0.03414(13) Uani 1 1 d . . . . .
I3 I 0.50101(8) 0.66976(5) 0.68931(4) 0.0449(2) Uani 0.9452(19) 1 d D . P A 1
I3A I 0.6887(16) 0.6944(9) 0.6140(11) 0.064(5) Uani 0.0548(19) 1 d D . P A 2
N1 N 0.2273(7) 0.8230(4) 0.4909(5) 0.0280(15) Uani 1 1 d . . . . .
N2 N 0.4914(7) 0.8372(4) 0.4207(4) 0.0230(13) Uani 1 1 d . . . . .
N3 N 0.3646(7) 0.7199(4) 0.4385(5) 0.0240(13) Uani 1 1 d D . . . .
C1 C 0.2260(9) 0.7510(5) 0.4522(6) 0.0270(16) Uani 1 1 d . . . . .
C2 C 0.0913(9) 0.7077(6) 0.4273(6) 0.037(2) Uani 1 1 d . . . . .
H2 H 0.0918 0.6561 0.4013 0.044 Uiso 1 1 calc R . . . .
C3 C -0.0451(10) 0.7407(7) 0.4408(7) 0.047(3) Uani 1 1 d . . . . .
H3 H -0.1378 0.7116 0.4263 0.056 Uiso 1 1 calc R . . . .
C4 C -0.0410(11) 0.8160(7) 0.4754(7) 0.050(3) Uani 1 1 d . . . . .
H4 H -0.1324 0.8402 0.4838 0.060 Uiso 1 1 calc R . . . .
C5 C 0.0927(10) 0.8562(6) 0.4979(6) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.0923 0.9092 0.5191 0.044 Uiso 1 1 calc R . . . .
C6 C 0.4513(8) 0.7655(5) 0.3859(5) 0.0233(15) Uani 1 1 d . . . . .
C7 C 0.4945(9) 0.7351(5) 0.2991(6) 0.0284(17) Uani 1 1 d . . . . .
H7 H 0.4662 0.6837 0.2752 0.034 Uiso 1 1 calc R . . . .
C8 C 0.5793(10) 0.7822(6) 0.2499(6) 0.0330(19) Uani 1 1 d . . . . .
H8 H 0.6131 0.7628 0.1925 0.040 Uiso 1 1 calc R . . . .
C9 C 0.6149(9) 0.8568(5) 0.2836(6) 0.0277(17) Uani 1 1 d . . . . .
H9 H 0.6712 0.8900 0.2490 0.033 Uiso 1 1 calc R . . . .
C10 C 0.5679(9) 0.8834(5) 0.3690(6) 0.0277(17) Uani 1 1 d . . . . .
H10 H 0.5904 0.9357 0.3915 0.033 Uiso 1 1 calc R . . . .
C11 C 0.3754(10) 0.6334(5) 0.4380(6) 0.0258(17) Uani 0.9452(19) 1 d D . P A 1
H11A H 0.3404 0.6142 0.3664 0.031 Uiso 0.9452(19) 1 calc R . P A 1
H11B H 0.3068 0.6112 0.4788 0.031 Uiso 0.9452(19) 1 calc R . P A 1
C12 C 0.5356(9) 0.6061(5) 0.4820(6) 0.0237(16) Uani 0.9452(19) 1 d D . P A 1
C13 C 0.6097(10) 0.6131(5) 0.5855(6) 0.0284(18) Uani 0.9452(19) 1 d D . P A 1
C14 C 0.7510(10) 0.5832(6) 0.6274(7) 0.037(2) Uani 0.9452(19) 1 d . . P A 1
H14 H 0.7977 0.5897 0.6986 0.044 Uiso 0.9452(19) 1 calc R . P A 1
C15 C 0.8250(11) 0.5428(6) 0.5626(8) 0.043(3) Uani 0.9452(19) 1 d . . P A 1
H15 H 0.9236 0.5209 0.5895 0.052 Uiso 0.9452(19) 1 calc R . P A 1
C16 C 0.7557(11) 0.5349(6) 0.4605(7) 0.036(2) Uani 0.9452(19) 1 d . . P A 1
H16 H 0.8076 0.5081 0.4166 0.044 Uiso 0.9452(19) 1 calc R . P A 1
C17 C 0.6151(11) 0.5644(5) 0.4212(6) 0.0307(19) Uani 0.9452(19) 1 d . . P A 1
H17 H 0.5686 0.5567 0.3503 0.037 Uiso 0.9452(19) 1 calc R . P A 1
C11A C 0.405(5) 0.6371(14) 0.419(3) 0.0258(17) Uani 0.0548(19) 1 d D . P A 2
H11C H 0.5049 0.6352 0.4004 0.031 Uiso 0.0548(19) 1 calc R . P A 2
H11D H 0.3260 0.6145 0.3620 0.031 Uiso 0.0548(19) 1 calc R . P A 2
C12A C 0.413(7) 0.5918(19) 0.517(5) 0.0237(16) Uani 0.0548(19) 1 d D . P A 2
C13A C 0.522(5) 0.6057(19) 0.608(6) 0.0284(18) Uani 0.0548(19) 1 d DG . P A 2
C14A C 0.522(5) 0.561(4) 0.695(4) 0.037(2) Uani 0.0548(19) 1 d G . P A 2
H14A H 0.5960 0.5709 0.7571 0.044 Uiso 0.0548(19) 1 calc R . P A 2
C15A C 0.412(7) 0.503(4) 0.691(5) 0.043(3) Uani 0.0548(19) 1 d G . P A 2
H15A H 0.4124 0.4728 0.7504 0.052 Uiso 0.0548(19) 1 calc R . P A 2
C16A C 0.303(6) 0.489(3) 0.600(6) 0.036(2) Uani 0.0548(19) 1 d G . P A 2
H16A H 0.2289 0.4494 0.5970 0.044 Uiso 0.0548(19) 1 calc R . P A 2
C17A C 0.304(5) 0.534(3) 0.513(4) 0.0307(19) Uani 0.0548(19) 1 d G . P A 2
H17A H 0.2290 0.5240 0.4503 0.037 Uiso 0.0548(19) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 I1 2.5893(6) . ?
Pt1 I2 2.5970(7) . ?
Pt1 N1 2.036(7) . ?
Pt1 N2 2.044(6) . ?
I3 C13 2.113(9) . ?
I3A C13A 2.12(2) . ?
N1 C1 1.336(11) . ?
N1 C5 1.359(10) . ?
N2 C6 1.331(10) . ?
N2 C10 1.342(10) . ?
N3 C1 1.406(10) . ?
N3 C6 1.404(10) . ?
N3 C11 1.484(10) . ?
N3 C11A 1.50(2) . ?
C1 C2 1.390(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.355(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(11) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.495(11) . ?
C12 C13 1.390(11) . ?
C12 C17 1.398(12) . ?
C13 C14 1.360(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.365(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.346(13) . ?
C17 H17 0.9500 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.50(2) . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3900 . ?
C17A H17A 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
I1 Pt1 I2 90.98(2) . . ?
N1 Pt1 I1 90.57(18) . . ?
N1 Pt1 I2 177.56(19) . . ?
N1 Pt1 N2 85.2(3) . . ?
N2 Pt1 I1 175.33(18) . . ?
N2 Pt1 I2 93.17(18) . . ?
C1 N1 Pt1 118.6(5) . . ?
C1 N1 C5 119.0(8) . . ?
C5 N1 Pt1 122.0(6) . . ?
C6 N2 Pt1 119.1(5) . . ?
C6 N2 C10 119.5(6) . . ?
C10 N2 Pt1 121.5(5) . . ?
C1 N3 C11 116.0(7) . . ?
C1 N3 C11A 130(2) . . ?
C6 N3 C1 118.0(6) . . ?
C6 N3 C11 120.5(6) . . ?
C6 N3 C11A 105(2) . . ?
N1 C1 N3 118.2(7) . . ?
N1 C1 C2 120.7(8) . . ?
C2 C1 N3 121.0(8) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(9) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.0(10) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(9) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 H5 119.0 . . ?
C4 C5 N1 122.0(9) . . ?
C4 C5 H5 119.0 . . ?
N2 C6 N3 118.2(6) . . ?
N2 C6 C7 121.6(7) . . ?
N3 C6 C7 120.1(7) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.0(8) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(7) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(8) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 121.7(8) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
N3 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
N3 C11 C12 111.6(6) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C13 C12 C11 123.5(7) . . ?
C13 C12 C17 115.6(8) . . ?
C17 C12 C11 120.6(7) . . ?
C12 C13 I3 120.4(6) . . ?
C14 C13 I3 115.7(6) . . ?
C14 C13 C12 123.9(8) . . ?
C13 C14 H14 121.1 . . ?
C13 C14 C15 117.8(9) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(9) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(9) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 119.1 . . ?
C16 C17 C12 121.8(8) . . ?
C16 C17 H17 119.1 . . ?
N3 C11A H11C 110.2 . . ?
N3 C11A H11D 110.2 . . ?
N3 C11A C12A 107.6(18) . . ?
H11C C11A H11D 108.5 . . ?
C12A C11A H11C 110.2 . . ?
C12A C11A H11D 110.2 . . ?
C13A C12A C11A 123(5) . . ?
C13A C12A C17A 120.0 . . ?
C17A C12A C11A 117(5) . . ?
C12A C13A I3A 120(4) . . ?
C14A C13A I3A 120(4) . . ?
C14A C13A C12A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17A 120.0 . . ?

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
Pt1 N1 C1 N3 -11.1(9) . . . . ?
Pt1 N1 C1 C2 168.2(6) . . . . ?
Pt1 N1 C5 C4 -167.3(7) . . . . ?
Pt1 N2 C6 N3 2.6(9) . . . . ?
Pt1 N2 C6 C7 -176.9(6) . . . . ?
Pt1 N2 C10 C9 176.4(6) . . . . ?
I3 C13 C14 C15 177.8(7) . . . . ?
I3A C13A C14A C15A -179.9(9) . . . . ?
N1 C1 C2 C3 1.4(12) . . . . ?
N2 C6 C7 C8 -0.6(11) . . . . ?
N3 C1 C2 C3 -179.3(8) . . . . ?
N3 C6 C7 C8 179.9(7) . . . . ?
N3 C11 C12 C13 69.0(10) . . . . ?
N3 C11 C12 C17 -117.3(8) . . . . ?
N3 C11A C12A C13A -66(2) . . . . ?
N3 C11A C12A C17A 114(2) . . . . ?
C1 N1 C5 C4 6.0(12) . . . . ?
C1 N3 C6 N2 55.4(9) . . . . ?
C1 N3 C6 C7 -125.0(8) . . . . ?
C1 N3 C11 C12 -147.7(7) . . . . ?
C1 N3 C11A C12A -70(3) . . . . ?
C1 C2 C3 C4 2.0(13) . . . . ?
C2 C3 C4 C5 -1.4(14) . . . . ?
C3 C4 C5 N1 -2.6(14) . . . . ?
C5 N1 C1 N3 175.3(7) . . . . ?
C5 N1 C1 C2 -5.4(11) . . . . ?
C6 N2 C10 C9 -4.1(11) . . . . ?
C6 N3 C1 N1 -50.4(9) . . . . ?
C6 N3 C1 C2 130.3(8) . . . . ?
C6 N3 C11 C12 59.0(9) . . . . ?
C6 N3 C11A C12A 142(4) . . . . ?
C6 C7 C8 C9 -2.0(12) . . . . ?
C7 C8 C9 C10 1.6(12) . . . . ?
C8 C9 C10 N2 1.5(12) . . . . ?
C10 N2 C6 N3 -176.8(6) . . . . ?
C10 N2 C6 C7 3.6(11) . . . . ?
C11 N3 C1 N1 155.5(7) . . . . ?
C11 N3 C1 C2 -23.8(10) . . . . ?
C11 N3 C6 N2 -151.7(7) . . . . ?
C11 N3 C6 C7 27.8(10) . . . . ?
C11 C12 C13 I3 -3.2(11) . . . . ?
C11 C12 C13 C14 174.9(8) . . . . ?
C11 C12 C17 C16 -175.8(8) . . . . ?
C12 C13 C14 C15 -0.4(14) . . . . ?
C13 C12 C17 C16 -1.6(12) . . . . ?
C13 C14 C15 C16 0.5(15) . . . . ?
C14 C15 C16 C17 -1.1(15) . . . . ?
C15 C16 C17 C12 1.7(14) . . . . ?
C17 C12 C13 I3 -177.2(6) . . . . ?
C17 C12 C13 C14 0.9(13) . . . . ?
C11A N3 C1 N1 165.3(19) . . . . ?
C11A N3 C1 C2 -14(2) . . . . ?
C11A N3 C6 N2 -152.3(11) . . . . ?
C11A N3 C6 C7 27.2(13) . . . . ?
C11A C12A C13A I3A -0.2(10) . . . . ?
C11A C12A C13A C14A 179.9(4) . . . . ?
C11A C12A C17A C16A -179.9(3) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C17A C12A C13A I3A 179.9(9) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 0 1 0.0607 1.0000 0.0000 1.0000 -0.0215 0.1022 -0.0283
-1 0 -1 0.0697 -1.0000 -0.0000 -1.0000 0.0215 -0.1022 0.0283
1 -1 -1 0.0604 1.0000 -1.0000 -1.0000 -0.0148 0.0539 0.0780
-1 1 1 0.0604 -1.0000 1.0000 1.0000 0.0148 -0.0539 -0.0780
0 1 0 0.0335 -0.0000 1.0000 -0.0000 0.0376 0.0032 -0.0171
0 -1 0 0.0215 0.0000 -1.0000 0.0000 -0.0376 -0.0032 0.0171


_ins_header                      
;
TITL EB113T_g in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 0.71073   8.984819  17.111393  13.364423  90.0000 103.7540  90.0000
ZERR    4.00   0.000407   0.000785   0.000482   0.0000   0.0040   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H N I Pt
UNIT 72.00 80.00 12.00 12.00 4.00
TREF
HKLF 4
END
;
_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_eb143
_database_code_depnum_ccdc_archive 'CCDC 1868996'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
'Bis(2-cyanobenzyldi(2-pyridyl)amine)platinum(II) triflate'
_chemical_formula_moiety         'C36 H28 N8 Pt, 2(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C38 H32 F6 N8 O8 Pt S2'
_chemical_formula_weight         1101.92
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9668(3)
_cell_length_b                   9.5673(2)
_cell_length_c                   12.7115(4)
_cell_angle_alpha                70.9280(10)
_cell_angle_beta                 88.4740(10)
_cell_angle_gamma                76.130(2)
_cell_volume                     999.00(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17737
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.00
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    3.708
_exptl_absorpt_correction_T_max  0.6843
_exptl_absorpt_correction_T_min  0.3465
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.0000
Lambda/2 correction factor = 0.0015
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20912
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.087
_diffrn_reflns_theta_min         2.323
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5844
_reflns_number_total             5845
_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       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5845
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0193
_refine_ls_restrained_S_all      1.071
_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)+(0.0149P)²+0.7278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_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
Pt1 Pt 0.5000 1.0000 0.0000 0.01818(3) Uani 1 2 d S T P . .
N1 N 0.70875(17) 0.91691(17) 0.08121(12) 0.0189(3) Uani 1 1 d . . . . .
N2 N 0.46744(17) 1.15374(17) 0.08041(13) 0.0197(3) Uani 1 1 d . . . . .
N3 N 0.59046(17) 0.95659(17) 0.24033(12) 0.0198(3) Uani 1 1 d . . . . .
N4 N 0.3842(2) 0.7218(2) 0.20315(17) 0.0374(4) Uani 1 1 d . . . . .
C1 C 0.7246(2) 0.9063(2) 0.18935(15) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.8681(2) 0.8493(2) 0.24593(16) 0.0242(4) Uani 1 1 d . . . . .
H2 H 0.8780 0.8396 0.3224 0.029 Uiso 1 1 calc R . . . .
C3 C 0.9968(2) 0.8066(2) 0.19025(18) 0.0279(4) Uani 1 1 d . . . . .
H3 H 1.0956 0.7683 0.2281 0.034 Uiso 1 1 calc R . . . .
C4 C 0.9805(2) 0.8201(2) 0.07893(18) 0.0278(4) Uani 1 1 d . . . . .
H4 H 1.0674 0.7905 0.0397 0.033 Uiso 1 1 calc R . . . .
C5 C 0.8359(2) 0.8772(2) 0.02639(16) 0.0243(4) Uani 1 1 d . . . . .
H5 H 0.8244 0.8892 -0.0504 0.029 Uiso 1 1 calc R . . . .
C6 C 0.5042(2) 1.1080(2) 0.19048(15) 0.0196(3) Uani 1 1 d . . . . .
C7 C 0.4592(2) 1.2078(2) 0.25111(17) 0.0255(4) Uani 1 1 d . . . . .
H7 H 0.4797 1.1732 0.3296 0.031 Uiso 1 1 calc R . . . .
C8 C 0.3845(2) 1.3577(2) 0.19543(18) 0.0285(4) Uani 1 1 d . . . . .
H8 H 0.3515 1.4265 0.2357 0.034 Uiso 1 1 calc R . . . .
C9 C 0.3577(2) 1.4077(2) 0.08065(18) 0.0281(4) Uani 1 1 d . . . . .
H9 H 0.3115 1.5117 0.0408 0.034 Uiso 1 1 calc R . . . .
C10 C 0.3995(2) 1.3030(2) 0.02609(16) 0.0249(4) Uani 1 1 d . . . . .
H10 H 0.3804 1.3360 -0.0524 0.030 Uiso 1 1 calc R . . . .
C11 C 0.5886(2) 0.8941(2) 0.36325(15) 0.0242(4) Uani 1 1 d . . . . .
H11A H 0.4823 0.9245 0.3856 0.029 Uiso 1 1 calc R . . . .
H11B H 0.6544 0.9397 0.3969 0.029 Uiso 1 1 calc R . . . .
C12 C 0.6441(2) 0.7227(2) 0.40914(15) 0.0229(3) Uani 1 1 d . . . . .
C13 C 0.5893(2) 0.6248(2) 0.36701(16) 0.0240(4) Uani 1 1 d . . . . .
C14 C 0.6436(2) 0.4658(2) 0.41349(18) 0.0297(4) Uani 1 1 d . . . . .
H14 H 0.6069 0.4005 0.3837 0.036 Uiso 1 1 calc R . . . .
C15 C 0.7508(3) 0.4052(2) 0.50270(19) 0.0336(4) Uani 1 1 d . . . . .
H15 H 0.7884 0.2977 0.5342 0.040 Uiso 1 1 calc R . . . .
C16 C 0.8034(3) 0.5004(3) 0.54625(18) 0.0343(5) Uani 1 1 d . . . . .
H16 H 0.8762 0.4581 0.6082 0.041 Uiso 1 1 calc R . . . .
C17 C 0.7504(3) 0.6577(2) 0.49995(17) 0.0297(4) Uani 1 1 d . . . . .
H17 H 0.7874 0.7218 0.5308 0.036 Uiso 1 1 calc R . . . .
C18 C 0.4750(2) 0.6829(2) 0.27542(17) 0.0270(4) Uani 1 1 d . . . . .
S1 S 0.90620(6) 1.20283(6) 0.22940(4) 0.02756(10) Uani 1 1 d . . . . .
F1 F 0.79886(18) 1.49449(16) 0.19952(13) 0.0457(4) Uani 1 1 d . . . . .
F2 F 1.0164(2) 1.39584(18) 0.29117(14) 0.0544(4) Uani 1 1 d . . . . .
F3 F 1.0018(2) 1.44177(19) 0.11378(14) 0.0517(4) Uani 1 1 d . . . . .
O2 O 0.8321(2) 1.1670(2) 0.33372(14) 0.0438(4) Uani 1 1 d . . . . .
O3 O 1.0622(2) 1.11371(19) 0.23438(15) 0.0399(4) Uani 1 1 d . . . . .
O4 O 0.8117(2) 1.2240(2) 0.13331(14) 0.0387(4) Uani 1 1 d . . . . .
C19 C 0.9323(3) 1.3933(3) 0.20736(18) 0.0314(4) Uani 1 1 d . . . . .
O1 O 0.2352(2) 0.9979(3) 0.44662(18) 0.0470(5) Uani 1 1 d . . . . .
H1A H 0.187(4) 0.958(4) 0.501(3) 0.060(10) Uiso 1 1 d . . . . .
H1B H 0.176(4) 1.020(4) 0.394(3) 0.062(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.0136(15) . ?
Pt1 N1 2.0136(15) 2_675 ?
Pt1 N2 2.0135(15) 2_675 ?
Pt1 N2 2.0135(15) . ?
N1 C1 1.354(2) . ?
N1 C5 1.361(2) . ?
N2 C6 1.346(2) . ?
N2 C10 1.359(2) . ?
N3 C1 1.408(2) . ?
N3 C6 1.409(2) . ?
N3 C11 1.481(2) . ?
N4 C18 1.147(3) . ?
C1 C2 1.388(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.509(3) . ?
C12 C13 1.403(3) . ?
C12 C17 1.390(3) . ?
C13 C14 1.404(3) . ?
C13 C18 1.443(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
S1 O2 1.4433(17) . ?
S1 O3 1.4444(17) . ?
S1 O4 1.4359(17) . ?
S1 C19 1.822(2) . ?
F1 C19 1.329(3) . ?
F2 C19 1.332(3) . ?
F3 C19 1.326(3) . ?
O1 H1A 0.83(4) . ?
O1 H1B 0.81(4) . ?

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 Pt1 N1 180.0 2_675 . ?
N2 Pt1 N1 94.65(6) . 2_675 ?
N2 Pt1 N1 85.35(6) 2_675 2_675 ?
N2 Pt1 N1 85.35(6) . . ?
N2 Pt1 N1 94.65(6) 2_675 . ?
N2 Pt1 N2 180.0 . 2_675 ?
C1 N1 Pt1 120.27(12) . . ?
C1 N1 C5 119.48(16) . . ?
C5 N1 Pt1 120.18(13) . . ?
C6 N2 Pt1 120.13(12) . . ?
C6 N2 C10 119.19(16) . . ?
C10 N2 Pt1 120.55(13) . . ?
C1 N3 C6 117.73(15) . . ?
C1 N3 C11 118.18(14) . . ?
C6 N3 C11 115.74(14) . . ?
N1 C1 N3 117.15(15) . . ?
N1 C1 C2 120.64(16) . . ?
C2 C1 N3 122.21(16) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.59(18) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.60(18) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.71(18) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.92(18) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
N2 C6 N3 117.01(15) . . ?
N2 C6 C7 120.82(16) . . ?
C7 C6 N3 122.17(16) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.05(18) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.00(18) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.26(18) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 122.35(18) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
N3 C11 C12 113.41(15) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C13 C12 C11 123.05(17) . . ?
C17 C12 C11 118.84(17) . . ?
C17 C12 C13 118.06(18) . . ?
C12 C13 C14 120.81(18) . . ?
C12 C13 C18 121.57(18) . . ?
C14 C13 C18 117.62(18) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
N4 C18 C13 176.6(2) . . ?
O2 S1 O3 114.41(11) . . ?
O2 S1 C19 103.79(11) . . ?
O3 S1 C19 102.62(10) . . ?
O4 S1 O2 114.89(11) . . ?
O4 S1 O3 115.63(11) . . ?
O4 S1 C19 103.07(10) . . ?
F1 C19 S1 111.94(16) . . ?
F1 C19 F2 106.97(19) . . ?
F2 C19 S1 111.43(15) . . ?
F3 C19 S1 110.85(16) . . ?
F3 C19 F1 107.21(18) . . ?
F3 C19 F2 108.2(2) . . ?
H1A O1 H1B 104(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 O4 0.95 2.46 3.321(3) 151.4 2_775
C5 H5 O3 0.95 2.53 3.394(3) 151.1 2_775
C10 H10 F1 0.95 2.37 3.183(2) 142.8 2_685
C11 H11A O1 0.99 2.35 3.339(3) 177.1 .
C11 H11B O1 0.99 2.54 3.468(3) 155.7 2_676
O1 H1A O2 0.83(4) 2.08(4) 2.852(3) 154(3) 2_676
O1 H1B S1 0.81(4) 3.02(4) 3.780(2) 158(3) 1_455
O1 H1B O3 0.81(4) 2.11(4) 2.891(3) 165(4) 1_455

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
Pt1 N1 C1 N3 -0.5(2) . . . . ?
Pt1 N1 C1 C2 -179.95(13) . . . . ?
Pt1 N1 C5 C4 179.95(14) . . . . ?
Pt1 N2 C6 N3 11.3(2) . . . . ?
Pt1 N2 C6 C7 -169.23(14) . . . . ?
Pt1 N2 C10 C9 171.61(15) . . . . ?
N1 C1 C2 C3 1.7(3) . . . . ?
N2 C6 C7 C8 -4.0(3) . . . . ?
N3 C1 C2 C3 -177.72(17) . . . . ?
N3 C6 C7 C8 175.37(18) . . . . ?
N3 C11 C12 C13 -49.5(2) . . . . ?
N3 C11 C12 C17 132.92(19) . . . . ?
C1 N1 C5 C4 2.8(3) . . . . ?
C1 N3 C6 N2 50.4(2) . . . . ?
C1 N3 C6 C7 -128.99(19) . . . . ?
C1 N3 C11 C12 -48.3(2) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 N1 -1.6(3) . . . . ?
C5 N1 C1 N3 176.68(16) . . . . ?
C5 N1 C1 C2 -2.8(3) . . . . ?
C6 N2 C10 C9 -4.3(3) . . . . ?
C6 N3 C1 N1 -56.8(2) . . . . ?
C6 N3 C1 C2 122.69(19) . . . . ?
C6 N3 C11 C12 164.11(16) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C10 3.5(3) . . . . ?
C8 C9 C10 N2 -0.8(3) . . . . ?
C10 N2 C6 N3 -172.71(16) . . . . ?
C10 N2 C6 C7 6.7(3) . . . . ?
C11 N3 C1 N1 156.29(16) . . . . ?
C11 N3 C1 C2 -24.3(2) . . . . ?
C11 N3 C6 N2 -161.81(16) . . . . ?
C11 N3 C6 C7 18.8(3) . . . . ?
C11 C12 C13 C14 -179.34(18) . . . . ?
C11 C12 C13 C18 0.2(3) . . . . ?
C11 C12 C17 C16 179.08(19) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
C13 C12 C17 C16 1.3(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C12 -0.1(3) . . . . ?
C17 C12 C13 C14 -1.7(3) . . . . ?
C17 C12 C13 C18 177.86(18) . . . . ?
C18 C13 C14 C15 -178.71(19) . . . . ?
O2 S1 C19 F1 -61.05(18) . . . . ?
O2 S1 C19 F2 58.68(19) . . . . ?
O2 S1 C19 F3 179.29(16) . . . . ?
O3 S1 C19 F1 179.54(15) . . . . ?
O3 S1 C19 F2 -60.73(19) . . . . ?
O3 S1 C19 F3 59.88(18) . . . . ?
O4 S1 C19 F1 59.07(17) . . . . ?
O4 S1 C19 F2 178.80(17) . . . . ?
O4 S1 C19 F3 -60.59(18) . . . . ?

_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_eb206_g
_database_code_depnum_ccdc_archive 'CCDC 1868995'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
2-cyanobenzyldi(2-pyridyl)aminedibromoplatinum(II)
_chemical_formula_moiety         'C18 H14 Br2 N4 Pt'
_chemical_formula_sum            'C18 H14 Br2 N4 Pt'
_chemical_formula_weight         641.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H28 N8 Br2 Pt1'
_chemical_oxdiff_usercomment     'colorless needle'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.1641(6)
_cell_length_b                   15.8672(7)
_cell_length_c                   17.2994(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3613.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2749
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.0520
_cell_measurement_theta_min      2.3570
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    12.198
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -5 0.0167
-1 -2 5 0.0167
5 1 1 0.0633
-5 -1 -1 0.0633
-1 5 0 0.0187
1 -5 0 0.0187

_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.033
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 2.0000 -5.0000 0.0062 0.0687 -0.2194
-1.0000 -2.0000 5.0000 -0.0062 -0.0687 0.2194
5.0000 1.0000 1.0000 0.0627 0.2660 0.0393
-5.0000 -1.0000 -1.0000 -0.0627 -0.2660 -0.0393
-1.0000 5.0000 -0.0000 -0.2145 0.0440 -0.0700
1.0000 -5.0000 0.0000 0.2145 -0.0440 0.0700

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8088
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.680
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0053
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  25.00   1.00  205.00    --  -16.91 -99.00 150.00   26
  2  ω    -20.00  85.00   1.00  205.00    --   18.01  19.00-180.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0226285000
_diffrn_orient_matrix_UB_12      -0.0383735000
_diffrn_orient_matrix_UB_13      -0.0120693000
_diffrn_orient_matrix_UB_21      0.0487961000
_diffrn_orient_matrix_UB_22      0.0185684000
_diffrn_orient_matrix_UB_23      0.0034497000
_diffrn_orient_matrix_UB_31      0.0027381000
_diffrn_orient_matrix_UB_32      -0.0134568000
_diffrn_orient_matrix_UB_33      0.0390507000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2591
_reflns_number_total             3414
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0083P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17)
;
_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
Pt1 Pt 0.42865(2) 0.84864(2) 0.71483(2) 0.01390(7) Uani 1 1 d . . . . .
Br1 Br 0.31315(5) 0.93909(4) 0.64388(3) 0.02263(15) Uani 1 1 d . . . . .
Br2 Br 0.43502(5) 0.95150(4) 0.81830(3) 0.02131(15) Uani 1 1 d . . . . .
N1 N 0.4233(3) 0.7598(3) 0.6314(2) 0.0149(11) Uani 1 1 d . . . . .
N2 N 0.5190(4) 0.7686(3) 0.7738(2) 0.0165(11) Uani 1 1 d . . . . .
N3 N 0.4153(3) 0.6577(3) 0.7293(2) 0.0131(10) Uani 1 1 d . . . . .
N4 N 0.3768(5) 0.4251(4) 0.9107(4) 0.0518(19) Uani 1 1 d . . . . .
C1 C 0.4119(4) 0.6783(4) 0.6505(3) 0.0163(14) Uani 1 1 d . . . . .
C2 C 0.3957(4) 0.6169(4) 0.5941(3) 0.0195(14) Uani 1 1 d . . . . .
H2 H 0.3871 0.5596 0.6085 0.023 Uiso 1 1 calc R . . . .
C3 C 0.3921(5) 0.6401(4) 0.5171(3) 0.0244(15) Uani 1 1 d . . . . .
H3 H 0.3794 0.5995 0.4780 0.029 Uiso 1 1 calc R . . . .
C4 C 0.4074(4) 0.7237(4) 0.4985(3) 0.0231(16) Uani 1 1 d . . . . .
H4 H 0.4054 0.7410 0.4460 0.028 Uiso 1 1 calc R . . . .
C5 C 0.4253(5) 0.7814(4) 0.5551(3) 0.0203(14) Uani 1 1 d . . . . .
H5 H 0.4396 0.8381 0.5412 0.024 Uiso 1 1 calc R . . . .
C6 C 0.4937(4) 0.6862(3) 0.7780(3) 0.0139(13) Uani 1 1 d . . . . .
C7 C 0.5426(4) 0.6326(4) 0.8287(3) 0.0191(14) Uani 1 1 d . . . . .
H7 H 0.5223 0.5753 0.8324 0.023 Uiso 1 1 calc R . . . .
C8 C 0.6205(4) 0.6624(4) 0.8737(3) 0.0207(14) Uani 1 1 d . . . . .
H8 H 0.6532 0.6264 0.9098 0.025 Uiso 1 1 calc R . . . .
C9 C 0.6512(4) 0.7457(4) 0.8658(3) 0.0194(14) Uani 1 1 d . . . . .
H9 H 0.7069 0.7672 0.8946 0.023 Uiso 1 1 calc R . . . .
C10 C 0.5991(4) 0.7955(4) 0.8157(3) 0.0180(14) Uani 1 1 d . . . . .
H10 H 0.6204 0.8523 0.8098 0.022 Uiso 1 1 calc R . . . .
C11 C 0.3519(4) 0.5879(3) 0.7580(3) 0.0168(14) Uani 1 1 d . . . . .
H11A H 0.3958 0.5395 0.7716 0.020 Uiso 1 1 calc R . . . .
H11B H 0.3046 0.5697 0.7168 0.020 Uiso 1 1 calc R . . . .
C12 C 0.2923(4) 0.6147(4) 0.8279(3) 0.0142(13) Uani 1 1 d . . . . .
C13 C 0.2785(4) 0.5635(4) 0.8923(3) 0.0210(14) Uani 1 1 d . . . . .
C14 C 0.2145(5) 0.5884(4) 0.9521(3) 0.0301(17) Uani 1 1 d . . . . .
H14 H 0.2057 0.5526 0.9956 0.036 Uiso 1 1 calc R . . . .
C15 C 0.1641(5) 0.6640(4) 0.9489(3) 0.0314(18) Uani 1 1 d . . . . .
H15 H 0.1187 0.6798 0.9890 0.038 Uiso 1 1 calc R . . . .
C16 C 0.1801(5) 0.7171(4) 0.8867(3) 0.0328(17) Uani 1 1 d . . . . .
H16 H 0.1473 0.7704 0.8850 0.039 Uiso 1 1 calc R . . . .
C17 C 0.2430(5) 0.6931(4) 0.8272(3) 0.0233(15) Uani 1 1 d . . . . .
H17 H 0.2533 0.7303 0.7848 0.028 Uiso 1 1 calc R . . . .
C18 C 0.3332(5) 0.4849(5) 0.8995(4) 0.0325(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Br1 2.4244(6) . ?
Pt1 Br2 2.4237(6) . ?
Pt1 N1 2.019(4) . ?
Pt1 N2 2.017(5) . ?
N1 C1 1.342(7) . ?
N1 C5 1.364(6) . ?
N2 C6 1.350(6) . ?
N2 C10 1.349(7) . ?
N3 C1 1.402(6) . ?
N3 C6 1.407(6) . ?
N3 C11 1.472(6) . ?
N4 C18 1.126(8) . ?
C1 C2 1.396(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.359(7) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.502(7) . ?
C12 C13 1.392(7) . ?
C12 C17 1.404(7) . ?
C13 C14 1.391(8) . ?
C13 C18 1.446(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(8) . ?
C17 H17 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
Br2 Pt1 Br1 89.83(2) . . ?
N1 Pt1 Br1 91.71(12) . . ?
N1 Pt1 Br2 178.02(12) . . ?
N2 Pt1 Br1 176.94(13) . . ?
N2 Pt1 Br2 91.72(12) . . ?
N2 Pt1 N1 86.69(17) . . ?
C1 N1 Pt1 120.0(3) . . ?
C1 N1 C5 118.9(5) . . ?
C5 N1 Pt1 121.0(4) . . ?
C6 N2 Pt1 119.4(4) . . ?
C10 N2 Pt1 122.2(4) . . ?
C10 N2 C6 118.0(5) . . ?
C1 N3 C6 122.0(4) . . ?
C1 N3 C11 119.0(4) . . ?
C6 N3 C11 117.1(4) . . ?
N1 C1 N3 117.4(5) . . ?
N1 C1 C2 121.2(5) . . ?
C2 C1 N3 121.4(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 H5 119.2 . . ?
C4 C5 N1 121.5(6) . . ?
C4 C5 H5 119.2 . . ?
N2 C6 N3 117.4(5) . . ?
N2 C6 C7 121.0(5) . . ?
C7 C6 N3 121.6(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(5) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.0(5) . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 123.6(6) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 C12 110.7(4) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C13 C12 C11 123.2(5) . . ?
C13 C12 C17 117.6(5) . . ?
C17 C12 C11 119.1(5) . . ?
C12 C13 C18 120.5(5) . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 C18 118.9(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(6) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(6) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
N4 C18 C13 174.9(8) . . ?

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
Pt1 N1 C1 N3 -6.8(7) . . . . ?
Pt1 N1 C1 C2 172.2(4) . . . . ?
Pt1 N1 C5 C4 -170.6(4) . . . . ?
Pt1 N2 C6 N3 11.1(6) . . . . ?
Pt1 N2 C6 C7 -168.2(4) . . . . ?
Pt1 N2 C10 C9 168.9(4) . . . . ?
N1 C1 C2 C3 0.5(8) . . . . ?
N2 C6 C7 C8 -2.4(8) . . . . ?
N3 C1 C2 C3 179.5(5) . . . . ?
N3 C6 C7 C8 178.3(5) . . . . ?
N3 C11 C12 C13 -138.9(5) . . . . ?
N3 C11 C12 C17 44.9(7) . . . . ?
C1 N1 C5 C4 5.7(8) . . . . ?
C1 N3 C6 N2 47.0(7) . . . . ?
C1 N3 C6 C7 -133.6(6) . . . . ?
C1 N3 C11 C12 -130.2(5) . . . . ?
C1 C2 C3 C4 1.6(8) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C3 C4 C5 N1 -3.6(9) . . . . ?
C5 N1 C1 N3 176.9(5) . . . . ?
C5 N1 C1 C2 -4.2(8) . . . . ?
C6 N2 C10 C9 -4.8(8) . . . . ?
C6 N3 C1 N1 -49.6(7) . . . . ?
C6 N3 C1 C2 131.4(6) . . . . ?
C6 N3 C11 C12 65.1(6) . . . . ?
C6 C7 C8 C9 -1.9(8) . . . . ?
C7 C8 C9 C10 2.8(8) . . . . ?
C8 C9 C10 N2 0.6(8) . . . . ?
C10 N2 C6 N3 -175.0(5) . . . . ?
C10 N2 C6 C7 5.7(8) . . . . ?
C11 N3 C1 N1 146.5(5) . . . . ?
C11 N3 C1 C2 -32.5(8) . . . . ?
C11 N3 C6 N2 -148.7(5) . . . . ?
C11 N3 C6 C7 30.6(7) . . . . ?
C11 C12 C13 C14 -173.7(5) . . . . ?
C11 C12 C13 C18 8.5(9) . . . . ?
C11 C12 C17 C16 174.0(5) . . . . ?
C12 C13 C14 C15 -0.3(9) . . . . ?
C13 C12 C17 C16 -2.5(9) . . . . ?
C13 C14 C15 C16 -2.2(10) . . . . ?
C14 C15 C16 C17 2.3(9) . . . . ?
C15 C16 C17 C12 0.1(9) . . . . ?
C17 C12 C13 C14 2.6(8) . . . . ?
C17 C12 C13 C18 -175.2(6) . . . . ?
C18 C13 C14 C15 177.6(6) . . . . ?

_shelx_SHELXL_version_number     2014/7

_ins_header                      
;
TITL EB206_g in Pbca 
REM Pbca (#61 in standard setting)
CELL 0.71073  13.164108  15.867233  17.299430  90.0000  90.0000  90.0000
ZERR    4.00   0.000556   0.000733   0.000709   0.0000   0.0000   0.0000
LATT  1
SYMM -x+1/2,-y, z+1/2 
SYMM -x, y+1/2,-z+1/2 
SYMM  x+1/2,-y+1/2,-z 
SFAC C H N Br Pt
UNIT 144.00 112.00 32.00 8.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.328
_oxdiff_exptl_absorpt_empirical_full_min 0.838
####################################################################### 
# 
# 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_eb116_m
_database_code_depnum_ccdc_archive 'CCDC 1868999'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
2-nitrobenzyldi(2-pyridyl)aminediiodoplatinum(II)
_chemical_formula_moiety         'C17 H14 I2 N4 O2 Pt'
_chemical_formula_sum            'C17 H14 I2 N4 O2 Pt'
_chemical_formula_weight         755.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H20N4O2PtI2
_chemical_oxdiff_usercomment     'Clear, yellow plate 0.05 0.05 0.01'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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'
I I -0.3260 6.8360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5930 6.9260 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2152(7)
_cell_length_b                   10.3480(4)
_cell_length_c                   10.5475(6)
_cell_angle_alpha                78.053(4)
_cell_angle_beta                 73.245(5)
_cell_angle_gamma                67.650(5)
_cell_volume                     981.42(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4847
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.4850
_cell_measurement_theta_min      4.3850
_shelx_estimated_absorpt_T_max   0.585
_shelx_estimated_absorpt_T_min   0.211
_exptl_absorpt_coefficient_mu    38.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.0592
_exptl_crystal_size_mid          0.0474
_exptl_crystal_size_min          0.0157
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10871
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.098
_diffrn_reflns_theta_min         4.404
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -81.00   33.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   19.0000  150.0000 114

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   12.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   37.0000   30.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   30.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   57.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega   45.00   83.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6513  -99.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
  5 omega   14.00   66.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6513  -99.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   80.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6513 -125.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  7 omega  112.00  150.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  150.0000 38

#__ type_ start__ end____ width___ exp.time_
  8 omega  117.00  148.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
  9 omega   29.00   69.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
 10 omega   43.00  119.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
 11 omega   49.00   93.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
 12 omega   60.00  105.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
 13 omega   99.00  170.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
 14 omega   58.00  103.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
 15 omega   86.00  148.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -180.0000 62

#__ type_ start__ end____ width___ exp.time_
 16 omega  110.00  175.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
 17 omega   90.00  116.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   84.00  115.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
 19 omega   47.00   98.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
 20 omega   30.00   80.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 21 omega   76.00  116.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
 22 omega   63.00   88.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   55.00   82.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 24 omega   63.00  105.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 25 omega   63.00   90.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega   62.00   87.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   36.00   90.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 28 omega  117.00  145.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 29 omega  108.00  144.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
 30 omega   45.00  109.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
 31 omega   57.00   91.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
 32 omega   43.00   87.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -113.2111 44

#__ type_ start__ end____ width___ exp.time_
 33 omega  124.00  175.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
 34 omega   50.00   77.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 35 omega   88.00  115.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 36 omega   41.00   87.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
 37 omega   47.00   95.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
 38 omega   85.00  110.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 39 omega   82.00  109.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 40 omega   91.00  120.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   28.5675 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0455221000
_diffrn_orient_matrix_UB_12      0.0282336000
_diffrn_orient_matrix_UB_13      -0.1527337000
_diffrn_orient_matrix_UB_21      0.1534557000
_diffrn_orient_matrix_UB_22      -0.0175295000
_diffrn_orient_matrix_UB_23      0.0100771000
_diffrn_orient_matrix_UB_31      0.0497464000
_diffrn_orient_matrix_UB_32      -0.1585036000
_diffrn_orient_matrix_UB_33      -0.0110776000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3518
_reflns_number_total             4124
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.837
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17)
;
_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
Pt1 Pt 0.33067(3) 0.39926(3) 0.14674(3) 0.03248(10) Uani 1 1 d . . . . .
I1 I 0.25064(6) 0.67029(5) 0.11194(6) 0.04365(14) Uani 1 1 d . . . . .
I2 I 0.37344(7) 0.39016(6) 0.37911(5) 0.04590(14) Uani 1 1 d . . . . .
O1 O -0.1286(9) 0.0373(8) 0.1408(7) 0.0567(16) Uani 1 1 d . . . . .
O2 O -0.1666(10) -0.0931(8) 0.3260(8) 0.066(2) Uani 1 1 d . . . . .
N1 N 0.2866(7) 0.3958(6) -0.0297(6) 0.0328(12) Uani 1 1 d . . . . .
N2 N 0.3866(8) 0.1875(7) 0.1637(6) 0.0362(13) Uani 1 1 d . . . . .
N3 N 0.1814(7) 0.2251(7) 0.0863(6) 0.0355(13) Uani 1 1 d . . . . .
N4 N -0.1360(9) 0.0078(9) 0.2599(8) 0.0498(17) Uani 1 1 d . . . . .
C1 C 0.2040(9) 0.3182(8) -0.0290(7) 0.0359(15) Uani 1 1 d . . . . .
C2 C 0.1487(9) 0.3297(9) -0.1384(8) 0.0405(16) Uani 1 1 d . . . . .
H2 H 0.0870 0.2793 -0.1353 0.049 Uiso 1 1 calc R . . . .
C3 C 0.1848(10) 0.4162(9) -0.2524(8) 0.0426(17) Uani 1 1 d . . . . .
H3 H 0.1456 0.4279 -0.3272 0.051 Uiso 1 1 calc R . . . .
C4 C 0.2792(11) 0.4855(9) -0.2557(8) 0.0442(18) Uani 1 1 d . . . . .
H4 H 0.3111 0.5394 -0.3348 0.053 Uiso 1 1 calc R . . . .
C5 C 0.3253(9) 0.4747(8) -0.1425(8) 0.0393(16) Uani 1 1 d . . . . .
H5 H 0.3868 0.5249 -0.1440 0.047 Uiso 1 1 calc R . . . .
C6 C 0.3008(9) 0.1321(8) 0.1348(7) 0.0354(15) Uani 1 1 d . . . . .
C7 C 0.3300(11) -0.0126(8) 0.1522(8) 0.0421(17) Uani 1 1 d . . . . .
H7 H 0.2689 -0.0504 0.1302 0.050 Uiso 1 1 calc R . . . .
C8 C 0.4467(11) -0.0986(8) 0.2010(9) 0.0474(19) Uani 1 1 d . . . . .
H8 H 0.4656 -0.1971 0.2160 0.057 Uiso 1 1 calc R . . . .
C9 C 0.5389(11) -0.0445(9) 0.2294(9) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.6214 -0.1049 0.2626 0.059 Uiso 1 1 calc R . . . .
C10 C 0.5078(10) 0.0993(9) 0.2082(9) 0.0439(17) Uani 1 1 d . . . . .
H10 H 0.5714 0.1378 0.2248 0.053 Uiso 1 1 calc R . . . .
C11 C 0.0514(9) 0.1833(9) 0.1161(8) 0.0400(16) Uani 1 1 d . . . . .
H11A H 0.0788 0.0909 0.0844 0.048 Uiso 1 1 calc R . . . .
H11B H -0.0218 0.2532 0.0693 0.048 Uiso 1 1 calc R . . . .
C12 C -0.0130(9) 0.1745(8) 0.2662(8) 0.0388(15) Uani 1 1 d . . . . .
C13 C -0.1070(10) 0.0984(9) 0.3297(9) 0.0438(17) Uani 1 1 d . . . . .
C14 C -0.1746(11) 0.1037(10) 0.4646(10) 0.052(2) Uani 1 1 d . . . . .
H14 H -0.2357 0.0495 0.5059 0.062 Uiso 1 1 calc R . . . .
C15 C -0.1548(13) 0.1842(11) 0.5370(9) 0.055(2) Uani 1 1 d . . . . .
H15 H -0.2064 0.1919 0.6273 0.066 Uiso 1 1 calc R . . . .
C16 C -0.0569(12) 0.2570(10) 0.4777(9) 0.0486(19) Uani 1 1 d . . . . .
H16 H -0.0378 0.3098 0.5296 0.058 Uiso 1 1 calc R . . . .
C17 C 0.0112(9) 0.2520(8) 0.3451(9) 0.0408(16) Uani 1 1 d . . . . .
H17 H 0.0763 0.3025 0.3062 0.049 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 I1 2.5830(5) . ?
Pt1 I2 2.5880(6) . ?
Pt1 N1 2.047(6) . ?
Pt1 N2 2.026(6) . ?
O1 N4 1.216(11) . ?
O2 N4 1.223(11) . ?
N1 C1 1.367(9) . ?
N1 C5 1.346(10) . ?
N2 C6 1.342(10) . ?
N2 C10 1.372(11) . ?
N3 C1 1.408(10) . ?
N3 C6 1.392(11) . ?
N3 C11 1.479(10) . ?
N4 C13 1.461(11) . ?
C1 C2 1.390(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.355(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(12) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.527(11) . ?
C12 C13 1.406(12) . ?
C12 C17 1.394(11) . ?
C13 C14 1.393(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.341(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.405(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(12) . ?
C17 H17 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
I1 Pt1 I2 91.878(19) . . ?
N1 Pt1 I1 91.18(17) . . ?
N1 Pt1 I2 175.19(18) . . ?
N2 Pt1 I1 175.97(19) . . ?
N2 Pt1 I2 91.96(18) . . ?
N2 Pt1 N1 84.9(2) . . ?
C1 N1 Pt1 117.8(5) . . ?
C5 N1 Pt1 123.0(5) . . ?
C5 N1 C1 119.0(6) . . ?
C6 N2 Pt1 119.2(6) . . ?
C6 N2 C10 119.1(7) . . ?
C10 N2 Pt1 121.6(5) . . ?
C1 N3 C11 117.8(7) . . ?
C6 N3 C1 119.1(7) . . ?
C6 N3 C11 117.5(6) . . ?
O1 N4 O2 124.4(8) . . ?
O1 N4 C13 118.4(8) . . ?
O2 N4 C13 117.2(8) . . ?
N1 C1 N3 116.4(6) . . ?
N1 C1 C2 121.0(7) . . ?
C2 C1 N3 122.6(7) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(8) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(8) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(8) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.4(7) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 N3 117.3(6) . . ?
N2 C6 C7 121.4(8) . . ?
N3 C6 C7 121.3(8) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.1(8) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(8) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(9) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 121.2(8) . . ?
N2 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N3 C11 H11A 109.8 . . ?
N3 C11 H11B 109.8 . . ?
N3 C11 C12 109.5(6) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C13 C12 C11 122.7(7) . . ?
C17 C12 C11 120.3(7) . . ?
C17 C12 C13 116.8(8) . . ?
C12 C13 N4 122.3(8) . . ?
C14 C13 N4 116.7(8) . . ?
C14 C13 C12 121.0(8) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(9) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(9) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(8) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.5(8) . . ?
C16 C17 H17 119.2 . . ?

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
Pt1 N1 C1 N3 -12.5(9) . . . . ?
Pt1 N1 C1 C2 168.8(6) . . . . ?
Pt1 N1 C5 C4 -171.4(6) . . . . ?
Pt1 N2 C6 N3 3.9(9) . . . . ?
Pt1 N2 C6 C7 -176.2(6) . . . . ?
Pt1 N2 C10 C9 174.9(7) . . . . ?
O1 N4 C13 C12 -29.0(13) . . . . ?
O1 N4 C13 C14 152.5(9) . . . . ?
O2 N4 C13 C12 151.2(10) . . . . ?
O2 N4 C13 C14 -27.3(13) . . . . ?
N1 C1 C2 C3 3.5(12) . . . . ?
N2 C6 C7 C8 0.8(12) . . . . ?
N3 C1 C2 C3 -175.2(8) . . . . ?
N3 C6 C7 C8 -179.3(8) . . . . ?
N3 C11 C12 C13 -160.2(8) . . . . ?
N3 C11 C12 C17 24.8(10) . . . . ?
N4 C13 C14 C15 -179.9(10) . . . . ?
C1 N1 C5 C4 3.2(12) . . . . ?
C1 N3 C6 N2 56.7(9) . . . . ?
C1 N3 C6 C7 -123.2(8) . . . . ?
C1 N3 C11 C12 -141.6(7) . . . . ?
C1 C2 C3 C4 2.0(13) . . . . ?
C2 C3 C4 C5 -4.8(13) . . . . ?
C3 C4 C5 N1 2.3(13) . . . . ?
C5 N1 C1 N3 172.7(7) . . . . ?
C5 N1 C1 C2 -6.0(12) . . . . ?
C6 N2 C10 C9 -3.0(12) . . . . ?
C6 N3 C1 N1 -51.0(10) . . . . ?
C6 N3 C1 C2 127.7(8) . . . . ?
C6 N3 C11 C12 64.9(9) . . . . ?
C6 C7 C8 C9 -2.1(14) . . . . ?
C7 C8 C9 C10 0.8(14) . . . . ?
C8 C9 C10 N2 1.7(14) . . . . ?
C10 N2 C6 N3 -178.2(7) . . . . ?
C10 N2 C6 C7 1.6(12) . . . . ?
C11 N3 C1 N1 156.0(7) . . . . ?
C11 N3 C1 C2 -25.3(11) . . . . ?
C11 N3 C6 N2 -150.2(7) . . . . ?
C11 N3 C6 C7 29.9(11) . . . . ?
C11 C12 C13 N4 7.8(13) . . . . ?
C11 C12 C13 C14 -173.8(8) . . . . ?
C11 C12 C17 C16 173.5(8) . . . . ?
C12 C13 C14 C15 1.7(15) . . . . ?
C13 C12 C17 C16 -1.8(13) . . . . ?
C13 C14 C15 C16 -4.2(16) . . . . ?
C14 C15 C16 C17 3.7(16) . . . . ?
C15 C16 C17 C12 -0.7(15) . . . . ?
C17 C12 C13 N4 -177.0(8) . . . . ?
C17 C12 C13 C14 1.4(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 0 0 0.0084 0.9999 -0.0000 0.0003 0.0455 0.1534 0.0497
-1 0 0 0.0074 -0.9999 0.0000 -0.0003 -0.0455 -0.1534 -0.0497
0 1 0 0.0019 0.0001 1.0001 -0.0001 0.0282 -0.0175 -0.1585
0 -1 0 0.0379 -0.0001 -1.0001 0.0001 -0.0282 0.0175 0.1585
0 0 1 0.0162 -0.0001 -0.0001 0.9999 -0.1527 0.0101 -0.0111
0 0 -1 0.0262 0.0001 0.0001 -0.9999 0.1527 -0.0101 0.0111

_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_eb104_m
_database_code_depnum_ccdc_archive 'CCDC 1868997'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-15
_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 H20 N5 O4, Br'
_chemical_formula_sum            'C24 H20 Br N5 O4'
_chemical_formula_weight         522.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H24 N5 O4'
_chemical_oxdiff_usercomment     'Clear, light brown, block 0.15 0.15 0.15'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6760 1.2810 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 '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                   8.23630(4)
_cell_length_b                   14.82926(10)
_cell_length_c                   18.24598(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.5826(5)
_cell_angle_gamma                90
_cell_volume                     2227.68(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21103
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      75.6810
_cell_measurement_theta_min      3.8190
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    2.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.1338
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.0594
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.749
_diffrn_reflns_theta_min         3.842
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -22.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176  -77.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00   32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176   37.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega -104.00  -13.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176  -77.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega -113.00  -26.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176  -37.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
  5 omega -100.00  -65.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176 -152.0000 -146.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega   67.00   92.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1176   37.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  124.00  159.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega   82.00  108.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   92.00  138.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega   74.00   99.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega   68.00  116.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
 12 omega   70.00   95.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   74.00   99.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   35.00   61.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   46.00   72.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   33.00   59.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   54.00   80.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega  101.00  142.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 19 omega  113.00  142.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
 20 omega   83.00  112.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
 21 omega   88.00  114.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   59.00   91.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 23 omega  117.00  148.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
 24 omega   43.00   76.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
 25 omega   68.00  114.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
 26 omega   98.00  142.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
 27 omega  152.00  177.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   96.0000 -158.0000 25

#__ type_ start__ end____ width___ exp.time_
 28 omega   39.00   98.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
 29 omega   93.00  119.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega  143.00  175.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
 31 omega  109.00  145.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
 32 omega   36.00   70.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 33 omega  134.00  159.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 34 omega   30.00   67.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 35 omega   83.00  108.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 36 omega   70.00  115.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
 37 omega   60.00   95.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
 38 omega  101.00  148.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
 39 omega  112.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
 40 omega  134.00  176.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 41 omega   79.00  105.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 42 omega  110.00  135.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 43 omega   38.00   90.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 44 omega   60.00  102.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
 45 omega  130.00  156.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 46 omega   69.00   94.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 47 omega   72.00  100.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 48 omega  100.00  138.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
 49 omega   87.00  113.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 50 omega  147.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 51 omega   66.00  100.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
 52 omega   90.00  139.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
 53 omega   67.00   94.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 54 omega   49.00   84.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 55 omega   35.00   99.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
 56 omega   49.00   85.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 57 omega   73.00   98.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 58 omega   60.00   86.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 59 omega   89.00  145.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
 60 omega  116.00  141.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 61 omega   88.00  137.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
 62 omega   69.00  103.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -69.0000  164.8669 34
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0431465000
_diffrn_orient_matrix_UB_12      -0.0814402000
_diffrn_orient_matrix_UB_13      -0.0492039000
_diffrn_orient_matrix_UB_21      0.0515944000
_diffrn_orient_matrix_UB_22      0.0535795000
_diffrn_orient_matrix_UB_23      -0.0678439000
_diffrn_orient_matrix_UB_31      0.1745995000
_diffrn_orient_matrix_UB_32      -0.0359531000
_diffrn_orient_matrix_UB_33      0.0104596000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4575
_reflns_number_total             4685
_reflns_odcompleteness_completeness 98.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.047
_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)+(0.0316P)²+1.3457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24)
;
_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
O1 O 0.9783(2) 0.33781(10) 0.29570(10) 0.0594(4) Uani 1 1 d . . . . .
O2 O 0.91600(17) 0.37518(11) 0.40520(8) 0.0497(4) Uani 1 1 d . . . . .
O3 O 0.84750(15) 0.73909(9) 0.39907(7) 0.0375(3) Uani 1 1 d . . . . .
O4 O 0.78854(19) 0.66871(9) 0.49836(7) 0.0447(3) Uani 1 1 d . . . . .
N1 N 1.06496(14) 0.52271(9) 0.13087(7) 0.0235(2) Uani 1 1 d . . . . .
N2 N 0.63760(14) 0.70038(8) 0.19546(6) 0.0211(2) Uani 1 1 d . . . . .
N3 N 0.84926(15) 0.61299(8) 0.15842(7) 0.0226(2) Uani 1 1 d . . . . .
N4 N 0.97822(17) 0.39127(11) 0.34633(9) 0.0367(3) Uani 1 1 d . . . . .
N5 N 0.78024(16) 0.67745(9) 0.43134(7) 0.0290(3) Uani 1 1 d . . . . .
C1 C 0.96479(16) 0.59373(10) 0.11110(8) 0.0220(3) Uani 1 1 d . . . . .
C2 C 1.00395(18) 0.64161(10) 0.04665(8) 0.0249(3) Uani 1 1 d . . . . .
H2 H 0.9405 0.6923 0.0320 0.030 Uiso 1 1 calc R . . . .
C3 C 1.13172(19) 0.61576(11) 0.00528(9) 0.0282(3) Uani 1 1 d . . . . .
H3 H 1.1538 0.6471 -0.0388 0.034 Uiso 1 1 calc R . . . .
C4 C 1.23026(18) 0.54331(11) 0.02762(9) 0.0307(3) Uani 1 1 d . . . . .
H4 H 1.3196 0.5253 -0.0008 0.037 Uiso 1 1 calc R . . . .
C5 C 1.19597(18) 0.49927(10) 0.09050(9) 0.0288(3) Uani 1 1 d . . . . .
H5 H 1.2642 0.4512 0.1068 0.035 Uiso 1 1 calc R . . . .
C6 C 0.71520(17) 0.65860(9) 0.13885(8) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.63599(17) 0.66310(10) 0.06903(8) 0.0229(3) Uani 1 1 d . . . . .
H7 H 0.6871 0.6376 0.0278 0.027 Uiso 1 1 calc R . . . .
C8 C 0.48797(18) 0.70325(10) 0.05979(8) 0.0250(3) Uani 1 1 d . . . . .
H8 H 0.4373 0.7056 0.0124 0.030 Uiso 1 1 calc R . . . .
C9 C 0.40976(18) 0.74121(10) 0.12014(8) 0.0263(3) Uani 1 1 d . . . . .
H9 H 0.3052 0.7677 0.1145 0.032 Uiso 1 1 calc R . . . .
C10 C 0.48787(17) 0.73894(10) 0.18670(8) 0.0237(3) Uani 1 1 d . . . . .
H10 H 0.4373 0.7647 0.2279 0.028 Uiso 1 1 calc R . . . .
C11 C 1.02946(19) 0.46945(10) 0.19676(8) 0.0273(3) Uani 1 1 d . . . . .
H11A H 1.0862 0.4107 0.1940 0.033 Uiso 1 1 calc R . . . .
H11B H 0.9113 0.4572 0.1974 0.033 Uiso 1 1 calc R . . . .
C12 C 1.08109(17) 0.51642(10) 0.26769(8) 0.0250(3) Uani 1 1 d . . . . .
C13 C 1.05582(18) 0.47985(11) 0.33726(9) 0.0290(3) Uani 1 1 d . . . . .
C14 C 1.10095(19) 0.52397(13) 0.40190(9) 0.0340(4) Uani 1 1 d . . . . .
H14 H 1.0814 0.4967 0.4479 0.041 Uiso 1 1 calc R . . . .
C15 C 1.1740(2) 0.60720(13) 0.39898(9) 0.0350(4) Uani 1 1 d . . . . .
H15 H 1.2062 0.6376 0.4428 0.042 Uiso 1 1 calc R . . . .
C16 C 1.2002(2) 0.64631(12) 0.33118(10) 0.0320(3) Uani 1 1 d . . . . .
H16 H 1.2496 0.7041 0.3285 0.038 Uiso 1 1 calc R . . . .
C17 C 1.15430(18) 0.60121(11) 0.26726(8) 0.0272(3) Uani 1 1 d . . . . .
H17 H 1.1735 0.6292 0.2215 0.033 Uiso 1 1 calc R . . . .
C18 C 0.71292(17) 0.70044(10) 0.26968(8) 0.0234(3) Uani 1 1 d . . . . .
H18A H 0.6808 0.7559 0.2958 0.028 Uiso 1 1 calc R . . . .
H18B H 0.8326 0.7007 0.2660 0.028 Uiso 1 1 calc R . . . .
C19 C 0.66167(17) 0.61865(10) 0.31299(8) 0.0225(3) Uani 1 1 d . . . . .
C20 C 0.68834(18) 0.60966(10) 0.38894(8) 0.0251(3) Uani 1 1 d . . . . .
C21 C 0.6322(2) 0.53638(11) 0.42827(8) 0.0315(3) Uani 1 1 d . . . . .
H21 H 0.6518 0.5330 0.4798 0.038 Uiso 1 1 calc R . . . .
C22 C 0.5478(2) 0.46834(11) 0.39224(9) 0.0340(3) Uani 1 1 d . . . . .
H22 H 0.5074 0.4183 0.4187 0.041 Uiso 1 1 calc R . . . .
C23 C 0.5228(2) 0.47404(11) 0.31692(9) 0.0302(3) Uani 1 1 d . . . . .
H23 H 0.4668 0.4270 0.2915 0.036 Uiso 1 1 calc R . . . .
C24 C 0.57889(18) 0.54771(10) 0.27848(8) 0.0253(3) Uani 1 1 d . . . . .
H24 H 0.5603 0.5500 0.2269 0.030 Uiso 1 1 calc R . . . .
Br1 Br 0.44352(2) 0.86526(2) 0.36421(2) 0.02781(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N4 1.217(2) . ?
O2 N4 1.226(2) . ?
O3 N5 1.2275(19) . ?
O4 N5 1.2297(18) . ?
N1 C1 1.3797(19) . ?
N1 C5 1.3682(19) . ?
N1 C11 1.4745(19) . ?
N2 C6 1.3769(18) . ?
N2 C10 1.3647(19) . ?
N2 C18 1.4739(18) . ?
N3 C1 1.3334(18) . ?
N3 C6 1.3350(19) . ?
N4 C13 1.472(2) . ?
N5 C20 1.466(2) . ?
C1 C2 1.418(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.359(2) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.520(2) . ?
C12 C13 1.401(2) . ?
C12 C17 1.395(2) . ?
C13 C14 1.390(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.514(2) . ?
C19 C20 1.403(2) . ?
C19 C24 1.394(2) . ?
C20 C21 1.389(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(2) . ?
C24 H24 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
C1 N1 C11 119.45(12) . . ?
C5 N1 C1 121.86(13) . . ?
C5 N1 C11 118.68(13) . . ?
C6 N2 C18 119.82(12) . . ?
C10 N2 C6 122.50(12) . . ?
C10 N2 C18 117.61(12) . . ?
C1 N3 C6 122.35(13) . . ?
O1 N4 O2 123.17(16) . . ?
O1 N4 C13 119.10(15) . . ?
O2 N4 C13 117.73(16) . . ?
O3 N5 O4 122.82(14) . . ?
O3 N5 C20 119.39(13) . . ?
O4 N5 C20 117.78(14) . . ?
N1 C1 C2 116.80(13) . . ?
N3 C1 N1 115.24(13) . . ?
N3 C1 C2 127.75(13) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.91(14) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.21(15) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.89(14) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 H5 119.4 . . ?
C4 C5 N1 121.25(14) . . ?
C4 C5 H5 119.4 . . ?
N2 C6 C7 116.20(13) . . ?
N3 C6 N2 115.15(12) . . ?
N3 C6 C7 128.41(13) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.33(13) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.31(14) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.25(13) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 H10 119.4 . . ?
C9 C10 N2 121.27(13) . . ?
C9 C10 H10 119.4 . . ?
N1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
N1 C11 C12 113.05(12) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C13 C12 C11 123.29(14) . . ?
C17 C12 C11 121.28(13) . . ?
C17 C12 C13 115.42(14) . . ?
C12 C13 N4 121.53(15) . . ?
C14 C13 N4 115.55(14) . . ?
C14 C13 C12 122.91(15) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.78(15) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.23(16) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.15(16) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 118.7 . . ?
C16 C17 C12 122.51(15) . . ?
C16 C17 H17 118.7 . . ?
N2 C18 H18A 109.4 . . ?
N2 C18 H18B 109.4 . . ?
N2 C18 C19 111.27(11) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C20 C19 C18 123.58(13) . . ?
C24 C19 C18 120.57(13) . . ?
C24 C19 C20 115.82(14) . . ?
C19 C20 N5 121.35(14) . . ?
C21 C20 N5 116.01(13) . . ?
C21 C20 C19 122.64(14) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.74(14) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.09(15) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.52(15) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 118.9 . . ?
C23 C24 C19 122.16(14) . . ?
C23 C24 H24 118.9 . . ?

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
O1 N4 C13 C12 21.5(2) . . . . ?
O1 N4 C13 C14 -158.73(17) . . . . ?
O2 N4 C13 C12 -158.43(15) . . . . ?
O2 N4 C13 C14 21.4(2) . . . . ?
O3 N5 C20 C19 -6.6(2) . . . . ?
O3 N5 C20 C21 172.58(14) . . . . ?
O4 N5 C20 C19 174.69(14) . . . . ?
O4 N5 C20 C21 -6.2(2) . . . . ?
N1 C1 C2 C3 2.3(2) . . . . ?
N1 C11 C12 C13 178.28(13) . . . . ?
N1 C11 C12 C17 -0.1(2) . . . . ?
N2 C6 C7 C8 -2.8(2) . . . . ?
N2 C18 C19 C20 -167.18(13) . . . . ?
N2 C18 C19 C24 10.85(18) . . . . ?
N3 C1 C2 C3 176.83(14) . . . . ?
N3 C6 C7 C8 171.32(14) . . . . ?
N4 C13 C14 C15 -179.87(14) . . . . ?
N5 C20 C21 C22 -178.48(14) . . . . ?
C1 N1 C5 C4 -2.1(2) . . . . ?
C1 N1 C11 C12 -77.87(16) . . . . ?
C1 N3 C6 N2 -158.02(13) . . . . ?
C1 N3 C6 C7 27.8(2) . . . . ?
C1 C2 C3 C4 -2.5(2) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C3 C4 C5 N1 1.9(2) . . . . ?
C5 N1 C1 N3 -175.23(13) . . . . ?
C5 N1 C1 C2 0.0(2) . . . . ?
C5 N1 C11 C12 102.94(15) . . . . ?
C6 N2 C10 C9 -2.7(2) . . . . ?
C6 N2 C18 C19 -89.47(15) . . . . ?
C6 N3 C1 N1 -158.85(13) . . . . ?
C6 N3 C1 C2 26.5(2) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C7 C8 C9 C10 1.9(2) . . . . ?
C8 C9 C10 N2 -0.5(2) . . . . ?
C10 N2 C6 N3 -170.64(13) . . . . ?
C10 N2 C6 C7 4.26(19) . . . . ?
C10 N2 C18 C19 87.55(15) . . . . ?
C11 N1 C1 N3 5.60(19) . . . . ?
C11 N1 C1 C2 -179.17(12) . . . . ?
C11 N1 C5 C4 177.06(14) . . . . ?
C11 C12 C13 N4 0.9(2) . . . . ?
C11 C12 C13 C14 -178.88(14) . . . . ?
C11 C12 C17 C16 178.89(15) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C13 C12 C17 C16 0.4(2) . . . . ?
C13 C14 C15 C16 0.6(2) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C12 0.1(3) . . . . ?
C17 C12 C13 N4 179.36(13) . . . . ?
C17 C12 C13 C14 -0.4(2) . . . . ?
C18 N2 C6 N3 6.22(18) . . . . ?
C18 N2 C6 C7 -178.87(12) . . . . ?
C18 N2 C10 C9 -179.63(13) . . . . ?
C18 C19 C20 N5 -4.7(2) . . . . ?
C18 C19 C20 C21 176.24(14) . . . . ?
C18 C19 C24 C23 -176.61(14) . . . . ?
C19 C20 C21 C22 0.7(2) . . . . ?
C20 C19 C24 C23 1.6(2) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C23 C24 C19 -0.1(2) . . . . ?
C24 C19 C20 N5 177.22(13) . . . . ?
C24 C19 C20 C21 -1.9(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 0 0.0640 0.0000 1.0000 -0.0000 -0.0814 0.0536 -0.0360
0 -1 0 0.0480 -0.0000 -1.0000 0.0000 0.0814 -0.0536 0.0360
-1 0 0 0.0660 -1.0000 -0.0000 0.0000 0.0431 -0.0516 -0.1746
1 0 0 0.0660 1.0000 0.0000 -0.0000 -0.0431 0.0516 0.1746
0 0 1 0.0342 -0.0000 0.0000 1.0000 -0.0492 -0.0678 0.0105
0 0 -1 0.0252 0.0000 -0.0000 -1.0000 0.0492 0.0678 -0.0105


_ins_header                      
;
TITL EB104_m in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184   8.236302  14.829261  18.245975  90.0000  91.5826  90.0000
ZERR    4.00   0.000044   0.000095   0.000114   0.0000   0.0005   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H N O
UNIT 96.00 96.00 20.00 16.00
TREF
HKLF 4
END
;
_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_eb_104_2_m
_database_code_depnum_ccdc_archive 'CCDC 1868998'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        trans-2,2?-dinitrostilbene
_chemical_formula_moiety         'C14 H10 N2 O4'
_chemical_formula_sum            'C14 H10 N2 O4'
_chemical_formula_weight         270.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C6 H6 N1 O2'
_chemical_oxdiff_usercomment     'Clear, colorless, needle 0.5 0.1 0.1'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   3.6845(2)
_cell_length_b                   14.3789(7)
_cell_length_c                   11.4290(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.990(5)
_cell_angle_gamma                90
_cell_volume                     602.20(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1403
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.7410
_cell_measurement_theta_min      4.9390
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.5066
_exptl_crystal_size_mid          0.0552
_exptl_crystal_size_min          0.0337
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2797
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.464
_diffrn_reflns_theta_min         4.960
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176   57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega -100.00  -24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176  -37.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega   54.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1176 -125.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00   85.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   41.00   78.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
  7 omega   48.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   87.00  113.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  133.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
 10 omega   74.00  101.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   93.00  136.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
 12 omega   60.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   86.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 14 omega  125.00  165.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    0.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
 16 omega   32.00   99.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000 -150.0000 67

#__ type_ start__ end____ width___ exp.time_
 17 omega  112.00  137.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   55.00   82.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -60.0000 27
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.2373949000
_diffrn_orient_matrix_UB_12      -0.0738333000
_diffrn_orient_matrix_UB_13      0.0691060000
_diffrn_orient_matrix_UB_21      -0.0537580000
_diffrn_orient_matrix_UB_22      -0.0661587000
_diffrn_orient_matrix_UB_23      -0.1064800000
_diffrn_orient_matrix_UB_31      0.3427823000
_diffrn_orient_matrix_UB_32      0.0406381000
_diffrn_orient_matrix_UB_33      -0.0474308000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1113
_reflns_number_total             1262
_reflns_odcompleteness_completeness 98.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.090
_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)+(0.0623P)²+0.1843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1229
_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), C4(H4), C5(H5), C6(H6), C7(H7)
;
_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
O1 O 0.3502(4) 0.27495(9) 0.51687(10) 0.0419(4) Uani 1 1 d . . . . .
O2 O 0.6455(4) 0.20559(8) 0.66549(12) 0.0415(4) Uani 1 1 d . . . . .
N1 N 0.4782(4) 0.27266(9) 0.62048(12) 0.0294(3) Uani 1 1 d . . . . .
C1 C 0.5520(4) 0.46182(11) 0.53105(12) 0.0270(3) Uani 1 1 d . . . . .
H1 H 0.7012 0.4176 0.4970 0.032 Uiso 1 1 calc R . . . .
C2 C 0.4452(4) 0.44322(10) 0.64995(12) 0.0230(3) Uani 1 1 d . . . . .
C3 C 0.4223(4) 0.35340(10) 0.69510(12) 0.0229(3) Uani 1 1 d . . . . .
C4 C 0.3383(4) 0.33437(11) 0.80837(13) 0.0266(3) Uani 1 1 d . . . . .
H4 H 0.3307 0.2721 0.8358 0.032 Uiso 1 1 calc R . . . .
C5 C 0.2661(4) 0.40799(12) 0.88038(12) 0.0283(4) Uani 1 1 d . . . . .
H5 H 0.2026 0.3966 0.9575 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2869(4) 0.49837(11) 0.83950(13) 0.0286(3) Uani 1 1 d . . . . .
H6 H 0.2372 0.5489 0.8889 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3802(4) 0.51578(10) 0.72649(13) 0.0263(3) Uani 1 1 d . . . . .
H7 H 0.4001 0.5783 0.7009 0.032 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
O1 N1 1.2286(18) . ?
O2 N1 1.2282(19) . ?
N1 C3 1.4677(18) . ?
C1 C1 1.342(3) 3_666 ?
C1 H1 0.9500 . ?
C1 C2 1.4779(19) . ?
C2 C3 1.397(2) . ?
C2 C7 1.398(2) . ?
C3 C4 1.3893(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(2) . ?
C7 H7 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 N1 C3 118.41(13) . . ?
O2 N1 O1 123.37(14) . . ?
O2 N1 C3 118.20(13) . . ?
C1 C1 H1 118.5 3_666 . ?
C1 C1 C2 123.09(17) 3_666 . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 122.62(13) . . ?
C3 C2 C7 115.97(12) . . ?
C7 C2 C1 121.31(13) . . ?
C2 C3 N1 119.95(12) . . ?
C4 C3 N1 116.36(12) . . ?
C4 C3 C2 123.66(13) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.62(14) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.74(13) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.57(14) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.39(14) . . ?
C6 C7 H7 119.3 . . ?

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
O1 N1 C3 C2 -39.7(2) . . . . ?
O1 N1 C3 C4 138.66(15) . . . . ?
O2 N1 C3 C2 141.54(15) . . . . ?
O2 N1 C3 C4 -40.11(19) . . . . ?
N1 C3 C4 C5 -177.00(13) . . . . ?
C1 C1 C2 C3 153.82(19) 3_666 . . . ?
C1 C1 C2 C7 -29.7(3) 3_666 . . . ?
C1 C2 C3 N1 -4.7(2) . . . . ?
C1 C2 C3 C4 177.05(13) . . . . ?
C1 C2 C7 C6 -178.65(13) . . . . ?
C2 C3 C4 C5 1.3(2) . . . . ?
C3 C2 C7 C6 -2.0(2) . . . . ?
C3 C4 C5 C6 -1.5(2) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C5 C6 C7 C2 1.9(2) . . . . ?
C7 C2 C3 N1 178.66(13) . . . . ?
C7 C2 C3 C4 0.4(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 -1 0.0229 -0.0000 -1.0000 -1.0000 0.0047 0.1726 0.0068
0 1 1 0.0229 0.0000 1.0000 1.0000 -0.0047 -0.1726 -0.0068
0 1 -1 0.0169 0.0000 1.0000 -1.0000 -0.1429 0.0403 0.0881
0 -1 1 0.0169 -0.0000 -1.0000 1.0000 0.1429 -0.0403 -0.0881
-1 0 0 0.2493 -1.0000 -0.0000 -0.0000 -0.2374 0.0538 -0.3428
1 0 0 0.2493 1.0000 0.0000 0.0000 0.2374 -0.0538 0.3428


_ins_header                      
;
TITL EB_104_2_m in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   3.684544  14.378920  11.428959  90.0000  95.9896  90.0000
ZERR    4.00   0.000213   0.000675   0.000542   0.0000   0.0048   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H N O
UNIT 24.00 24.00 4.00 8.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
