# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_[3a]
_database_code_depnum_ccdc_archive 'CCDC 1055267'
_audit_update_record             
;
2015-03-20 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_audit_creation_date             2013-04-24
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4465)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H12 N2 O3'
_chemical_formula_sum            'C17 H12 N2 O3'
_chemical_formula_weight         292.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H12 N2 O3'
_chemical_oxdiff_usercomment     'Med L1-Ni Complex'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   8.0204(2)
_cell_length_b                   12.7917(3)
_cell_length_c                   13.0855(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.087(3)
_cell_angle_gamma                90.00
_cell_volume                     1329.15(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5965
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      32.0000
_cell_measurement_theta_min      3.5370
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.2591
_exptl_crystal_size_mid          0.1209
_exptl_crystal_size_min          0.0853
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12067
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector_area_resol_mean 16.1450
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -74.00  -41.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.9177 -178.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega   77.00  102.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4802  178.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   43.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4802  -57.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   94.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4802   19.0000  -60.0000 108

#__ type_ start__ end____ width___ exp.time_
  5 omega  -42.00   22.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4802  -57.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
  6 omega   -4.00   97.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4802   77.0000   60.0000 101
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0118209000
_diffrn_orient_matrix_UB_12      -0.0416222000
_diffrn_orient_matrix_UB_13      -0.0340851000
_diffrn_orient_matrix_UB_21      0.0633000000
_diffrn_orient_matrix_UB_22      -0.0213503000
_diffrn_orient_matrix_UB_23      0.0375210000
_diffrn_orient_matrix_UB_31      -0.0618797000
_diffrn_orient_matrix_UB_32      -0.0297987000
_diffrn_orient_matrix_UB_33      0.0206957000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3342
_reflns_number_total             3892
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0635P)²+0.5531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          
;
Hydrogens were placed using a riding model except for the N-H
hydrogen which was located by difference map after all other
 atoms were located and allowed to refine.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.61062(15) 1.01276(9) 0.16017(9) 0.0169(2) Uani 1 1 d . . .
C2 C 0.53469(17) 1.08363(10) 0.22606(10) 0.0212(3) Uani 1 1 d . . .
H2 H 0.4863 1.0563 0.2827 0.025 Uiso 1 1 calc R . .
C3 C 0.53081(16) 1.18746(10) 0.20922(10) 0.0202(2) Uani 1 1 d . . .
H3 H 0.4815 1.2316 0.2551 0.024 Uiso 1 1 calc R . .
C4 C 0.59881(15) 1.23346(9) 0.12409(9) 0.0166(2) Uani 1 1 d . . .
C5 C 0.59176(15) 1.34246(9) 0.11052(10) 0.0210(3) Uani 1 1 d . . .
H5 H 0.5425 1.3847 0.1580 0.025 Uiso 1 1 calc R . .
C6 C 0.65523(16) 1.38844(9) 0.02952(11) 0.0224(3) Uani 1 1 d . . .
H6 H 0.6505 1.4622 0.0208 0.027 Uiso 1 1 calc R . .
C7 C 0.72703(16) 1.32563(10) -0.04021(10) 0.0206(2) Uani 1 1 d . . .
H7 H 0.7718 1.3572 -0.0962 0.025 Uiso 1 1 calc R . .
C8 C 0.73357(15) 1.21825(9) -0.02866(9) 0.0183(2) Uani 1 1 d . . .
H8 H 0.7812 1.1769 -0.0775 0.022 Uiso 1 1 calc R . .
C9 C 0.67081(14) 1.16911(9) 0.05425(9) 0.0147(2) Uani 1 1 d . . .
C10 C 0.67826(14) 1.05667(9) 0.07227(9) 0.0147(2) Uani 1 1 d . . .
C11 C 0.74817(14) 0.98995(9) 0.00597(9) 0.0154(2) Uani 1 1 d . . .
H11 H 0.7919 1.0187 -0.0517 0.019 Uiso 1 1 calc R . .
C12 C 0.82108(14) 0.81176(9) -0.03969(9) 0.0151(2) Uani 1 1 d . . .
C13 C 0.88788(15) 0.83626(9) -0.12951(9) 0.0164(2) Uani 1 1 d . . .
H13 H 0.8920 0.9069 -0.1514 0.020 Uiso 1 1 calc R . .
C14 C 0.94824(15) 0.75721(9) -0.18662(9) 0.0165(2) Uani 1 1 d . . .
H14 H 0.9944 0.7729 -0.2478 0.020 Uiso 1 1 calc R . .
C15 C 0.94033(15) 0.65481(9) -0.15312(9) 0.0160(2) Uani 1 1 d . . .
C16 C 0.87558(15) 0.62892(9) -0.06363(9) 0.0175(2) Uani 1 1 d . . .
H16 H 0.8724 0.5582 -0.0419 0.021 Uiso 1 1 calc R . .
C17 C 0.81592(15) 0.70768(9) -0.00685(9) 0.0173(2) Uani 1 1 d . . .
H17 H 0.7712 0.6914 0.0547 0.021 Uiso 1 1 calc R . .
N1 N 0.75569(13) 0.88680(8) 0.02095(8) 0.0162(2) Uani 1 1 d . . .
H1 H 0.708(3) 0.8688(16) 0.0785(16) 0.045(6) Uiso 1 1 d . . .
N2 N 1.00371(13) 0.57164(8) -0.21254(8) 0.0187(2) Uani 1 1 d . . .
O1 O 0.61602(13) 0.91584(7) 0.18056(7) 0.0230(2) Uani 1 1 d . . .
O2 O 1.05595(13) 0.59411(7) -0.29371(7) 0.0255(2) Uani 1 1 d . . .
O3 O 1.00291(14) 0.48160(7) -0.17915(8) 0.0289(2) 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
C1 C2 1.4436(17) . ?
C1 C10 1.4520(16) . ?
C1 O1 1.2677(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.3460(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.4337(17) . ?
C4 C5 1.4058(16) . ?
C4 C9 1.4123(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3713(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.3991(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.3821(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.4067(16) . ?
C9 C10 1.4574(15) . ?
C10 C11 1.3901(16) . ?
C11 H11 0.9500 . ?
C11 N1 1.3339(14) . ?
C12 C13 1.3942(16) . ?
C12 C17 1.4013(15) . ?
C12 N1 1.3940(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.3846(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.3856(16) . ?
C15 C16 1.3863(17) . ?
C15 N2 1.4512(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.3770(16) . ?
C17 H17 0.9500 . ?
N1 H1 0.92(2) . ?
N2 O2 1.2295(14) . ?
N2 O3 1.2322(14) . ?

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
C2 C1 C10 117.80(10) . . ?
O1 C1 C2 119.55(11) . . ?
O1 C1 C10 122.65(11) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.59(12) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.98(11) . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 119.49(11) . . ?
C5 C4 C9 120.61(11) . . ?
C9 C4 C3 119.90(10) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.68(12) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.31(11) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.81(12) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.08(11) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C10 118.79(10) . . ?
C8 C9 C4 117.51(10) . . ?
C8 C9 C10 123.69(10) . . ?
C1 C10 C9 119.90(10) . . ?
C11 C10 C1 119.04(10) . . ?
C11 C10 C9 121.06(10) . . ?
C10 C11 H11 119.0 . . ?
N1 C11 C10 121.97(11) . . ?
N1 C11 H11 119.0 . . ?
C13 C12 C17 120.23(10) . . ?
N1 C12 C13 123.02(10) . . ?
N1 C12 C17 116.74(10) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.72(10) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.99(11) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 122.16(11) . . ?
C14 C15 N2 119.25(11) . . ?
C16 C15 N2 118.59(10) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.74(11) . . ?
C17 C16 H16 120.6 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.14(11) . . ?
C16 C17 H17 119.9 . . ?
C11 N1 C12 127.62(11) . . ?
C11 N1 H1 110.6(13) . . ?
C12 N1 H1 121.8(13) . . ?
O2 N2 C15 118.62(10) . . ?
O2 N2 O3 122.98(11) . . ?
O3 N2 C15 118.40(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.2(2) . . . . ?
C1 C10 C11 N1 -0.32(17) . . . . ?
C2 C1 C10 C9 1.13(16) . . . . ?
C2 C1 C10 C11 -178.34(10) . . . . ?
C2 C3 C4 C5 -179.78(12) . . . . ?
C2 C3 C4 C9 0.75(19) . . . . ?
C3 C4 C5 C6 -179.73(12) . . . . ?
C3 C4 C9 C8 179.16(11) . . . . ?
C3 C4 C9 C10 -1.63(16) . . . . ?
C4 C5 C6 C7 0.21(19) . . . . ?
C4 C9 C10 C1 0.67(16) . . . . ?
C4 C9 C10 C11 -179.86(10) . . . . ?
C5 C4 C9 C8 -0.29(16) . . . . ?
C5 C4 C9 C10 178.91(11) . . . . ?
C5 C6 C7 C8 0.42(19) . . . . ?
C6 C7 C8 C9 -1.01(18) . . . . ?
C7 C8 C9 C4 0.93(17) . . . . ?
C7 C8 C9 C10 -178.23(11) . . . . ?
C8 C9 C10 C1 179.82(11) . . . . ?
C8 C9 C10 C11 -0.72(17) . . . . ?
C9 C4 C5 C6 -0.27(18) . . . . ?
C9 C10 C11 N1 -179.78(10) . . . . ?
C10 C1 C2 C3 -2.08(18) . . . . ?
C10 C11 N1 C12 179.55(11) . . . . ?
C12 C13 C14 C15 0.21(17) . . . . ?
C13 C12 C17 C16 -0.53(18) . . . . ?
C13 C12 N1 C11 -1.20(19) . . . . ?
C13 C14 C15 C16 -0.71(18) . . . . ?
C13 C14 C15 N2 -179.87(10) . . . . ?
C14 C15 C16 C17 0.59(18) . . . . ?
C14 C15 N2 O2 -3.22(17) . . . . ?
C14 C15 N2 O3 176.69(11) . . . . ?
C15 C16 C17 C12 0.04(18) . . . . ?
C16 C15 N2 O2 177.60(11) . . . . ?
C16 C15 N2 O3 -2.50(17) . . . . ?
C17 C12 C13 C14 0.40(17) . . . . ?
C17 C12 N1 C11 179.36(11) . . . . ?
N1 C12 C13 C14 -179.02(11) . . . . ?
N1 C12 C17 C16 178.92(11) . . . . ?
N2 C15 C16 C17 179.75(11) . . . . ?
O1 C1 C2 C3 177.92(12) . . . . ?
O1 C1 C10 C9 -178.87(11) . . . . ?
O1 C1 C10 C11 1.66(17) . . . . ?

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 0.0426 0.0019 -0.9923 -1.0110 0.0758 -0.0166 0.0085
-1 1 0 0.0996 -1.0010 0.9935 0.0109 -0.0536 -0.0842 0.0326
1 0 2 0.0852 0.9990 -0.0056 2.0016 -0.0562 0.1385 -0.0202
-1 0 -1 0.0807 -0.9991 0.0012 -1.0001 0.0222 -0.1008 0.0411
1 0 0 0.1073 0.9993 0.0032 -0.0014 0.0117 0.0631 -0.0620
0 -1 1 0.0512 0.0016 -1.0011 0.9919 0.0079 0.0587 0.0503
0 1 -1 0.0697 -0.0016 1.0011 -0.9919 -0.0079 -0.0587 -0.0503
0 1 1 0.0426 -0.0019 0.9923 1.0110 -0.0758 0.0166 -0.0085
####################################################################### 
# 
# 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_[3c]
_database_code_depnum_ccdc_archive 'CCDC 1055268'
_audit_update_record             
;
2015-03-20 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_audit_creation_date             2014-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H13 N O'
_chemical_formula_sum            'C17 H13 N O'
_chemical_formula_weight         247.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H13 N1 O1'
_chemical_oxdiff_usercomment     "Billie's L3"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.9893(2)
_cell_length_b                   14.0266(3)
_cell_length_c                   7.25469(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.2237(18)
_cell_angle_gamma                90
_cell_volume                     1220.01(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3104
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      32.0530
_cell_measurement_theta_min      3.5820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method DCM/pentane
_exptl_crystal_size_max          0.2242
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.0836
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8635
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.085
_diffrn_reflns_theta_min         2.901
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0286137000
_diffrn_orient_matrix_UB_12      0.0027546000
_diffrn_orient_matrix_UB_13      0.0856503000
_diffrn_orient_matrix_UB_21      0.0373466000
_diffrn_orient_matrix_UB_22      -0.0360547000
_diffrn_orient_matrix_UB_23      -0.0295631000
_diffrn_orient_matrix_UB_31      0.0358501000
_diffrn_orient_matrix_UB_32      0.0353241000
_diffrn_orient_matrix_UB_33      -0.0368766000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3040
_reflns_number_total             3754
_reflns_odcompleteness_completeness 96.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.032
_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)+(0.0585P)²+0.5518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1285
_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:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40659(9) 0.21171(8) 0.32329(16) 0.0149(2) Uani 1 1 d . . . . .
C2 C 0.30020(10) 0.17554(9) 0.36856(17) 0.0177(2) Uani 1 1 d . . . . .
H2 H 0.2873 0.1087 0.3666 0.021 Uiso 1 1 calc R . . . .
C3 C 0.21628(10) 0.23601(9) 0.41494(18) 0.0185(2) Uani 1 1 d . . . . .
H3 H 0.1449 0.2107 0.4432 0.022 Uiso 1 1 calc R . . . .
C4 C 0.23285(9) 0.33621(8) 0.42219(16) 0.0155(2) Uani 1 1 d . . . . .
C5 C 0.14680(10) 0.39828(9) 0.48116(17) 0.0195(2) Uani 1 1 d . . . . .
H5 H 0.0756 0.3728 0.5104 0.023 Uiso 1 1 calc R . . . .
C6 C 0.16459(10) 0.49428(9) 0.49666(18) 0.0204(3) Uani 1 1 d . . . . .
H6 H 0.1065 0.5351 0.5378 0.025 Uiso 1 1 calc R . . . .
C7 C 0.26954(10) 0.53209(9) 0.45116(17) 0.0188(2) Uani 1 1 d . . . . .
H7 H 0.2821 0.5987 0.4617 0.023 Uiso 1 1 calc R . . . .
C8 C 0.35416(10) 0.47392(9) 0.39167(16) 0.0162(2) Uani 1 1 d . . . . .
H8 H 0.4241 0.5011 0.3605 0.019 Uiso 1 1 calc R . . . .
C9 C 0.33909(9) 0.37423(8) 0.37596(15) 0.0135(2) Uani 1 1 d . . . . .
C10 C 0.42677(9) 0.30992(8) 0.32108(16) 0.0133(2) Uani 1 1 d . . . . .
C11 C 0.53436(9) 0.34544(8) 0.26386(16) 0.0145(2) Uani 1 1 d . . . . .
H11 H 0.5462 0.4123 0.2572 0.017 Uiso 1 1 calc R . . . .
C12 C 0.71756(9) 0.32598(8) 0.15941(16) 0.0141(2) Uani 1 1 d . . . . .
C13 C 0.72456(9) 0.40672(8) 0.04785(16) 0.0152(2) Uani 1 1 d . . . . .
H13 H 0.6586 0.4390 0.0103 0.018 Uiso 1 1 calc R . . . .
C14 C 0.82839(10) 0.43975(8) -0.00817(17) 0.0167(2) Uani 1 1 d . . . . .
H14 H 0.8333 0.4951 -0.0831 0.020 Uiso 1 1 calc R . . . .
C15 C 0.92512(10) 0.39220(9) 0.04488(18) 0.0184(2) Uani 1 1 d . . . . .
H15 H 0.9959 0.4150 0.0062 0.022 Uiso 1 1 calc R . . . .
C16 C 0.91793(10) 0.31116(9) 0.15477(17) 0.0178(2) Uani 1 1 d . . . . .
H16 H 0.9839 0.2788 0.1916 0.021 Uiso 1 1 calc R . . . .
C17 C 0.81453(9) 0.27749(8) 0.21081(17) 0.0160(2) Uani 1 1 d . . . . .
H17 H 0.8098 0.2215 0.2841 0.019 Uiso 1 1 calc R . . . .
N1 N 0.61495(8) 0.28830(7) 0.22154(14) 0.0151(2) Uani 1 1 d . . . . .
O1 O 0.48603(7) 0.14759(6) 0.28315(13) 0.01904(19) Uani 1 1 d . . . . .
H1 H 0.5483(18) 0.1854(15) 0.251(3) 0.047(6) 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
C1 C2 1.4126(16) . ?
C1 C10 1.3988(16) . ?
C1 O1 1.3427(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.3593(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.4204(17) . ?
C4 C5 1.4174(16) . ?
C4 C9 1.4222(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.3679(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.4060(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3728(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.4145(16) . ?
C9 C10 1.4424(15) . ?
C10 C11 1.4452(15) . ?
C11 H11 0.9500 . ?
C11 N1 1.2932(14) . ?
C12 C13 1.3947(16) . ?
C12 C17 1.3964(16) . ?
C12 N1 1.4143(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.3905(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.3909(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3914(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.3890(16) . ?
C17 H17 0.9500 . ?
O1 H1 0.95(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 C2 120.84(10) . . ?
O1 C1 C2 116.86(10) . . ?
O1 C1 C10 122.30(10) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.22(11) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.54(10) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C9 119.18(10) . . ?
C5 C4 C3 121.14(10) . . ?
C5 C4 C9 119.64(11) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.07(11) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.43(11) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.85(11) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.24(11) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C10 119.01(10) . . ?
C8 C9 C4 117.77(10) . . ?
C8 C9 C10 123.19(10) . . ?
C1 C10 C9 119.11(10) . . ?
C1 C10 C11 119.83(10) . . ?
C9 C10 C11 121.06(10) . . ?
C10 C11 H11 119.2 . . ?
N1 C11 C10 121.53(10) . . ?
N1 C11 H11 119.2 . . ?
C13 C12 C17 119.90(10) . . ?
C13 C12 N1 122.88(10) . . ?
C17 C12 N1 117.21(10) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.74(11) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.39(11) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.79(11) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.19(11) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 119.96(11) . . ?
C16 C17 H17 120.0 . . ?
C11 N1 C12 119.71(10) . . ?
C1 O1 H1 103.8(13) . . ?

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
O1 H1 N1 0.95(2) 1.66(2) 2.5475(13) 154(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
C1 C2 C3 C4 -1.0(2) . . . . ?
C1 C10 C11 N1 -2.96(18) . . . . ?
C2 C1 C10 C9 3.50(18) . . . . ?
C2 C1 C10 C11 -176.37(11) . . . . ?
C2 C3 C4 C5 -176.24(12) . . . . ?
C2 C3 C4 C9 1.38(19) . . . . ?
C3 C4 C5 C6 176.78(12) . . . . ?
C3 C4 C9 C8 -177.52(11) . . . . ?
C3 C4 C9 C10 0.65(17) . . . . ?
C4 C5 C6 C7 0.8(2) . . . . ?
C4 C9 C10 C1 -3.03(17) . . . . ?
C4 C9 C10 C11 176.84(11) . . . . ?
C5 C4 C9 C8 0.13(17) . . . . ?
C5 C4 C9 C10 178.30(11) . . . . ?
C5 C6 C7 C8 -0.05(19) . . . . ?
C6 C7 C8 C9 -0.65(19) . . . . ?
C7 C8 C9 C4 0.60(17) . . . . ?
C7 C8 C9 C10 -177.49(11) . . . . ?
C8 C9 C10 C1 175.03(11) . . . . ?
C8 C9 C10 C11 -5.10(18) . . . . ?
C9 C4 C5 C6 -0.82(19) . . . . ?
C9 C10 C11 N1 177.17(11) . . . . ?
C10 C1 C2 C3 -1.52(19) . . . . ?
C10 C11 N1 C12 177.57(10) . . . . ?
C12 C13 C14 C15 0.65(18) . . . . ?
C13 C12 C17 C16 1.68(17) . . . . ?
C13 C12 N1 C11 -36.31(17) . . . . ?
C13 C14 C15 C16 -0.06(18) . . . . ?
C14 C15 C16 C17 0.28(19) . . . . ?
C15 C16 C17 C12 -1.09(18) . . . . ?
C17 C12 C13 C14 -1.45(17) . . . . ?
C17 C12 N1 C11 145.15(12) . . . . ?
N1 C12 C13 C14 -179.96(11) . . . . ?
N1 C12 C17 C16 -179.73(11) . . . . ?
O1 C1 C2 C3 178.48(11) . . . . ?
O1 C1 C10 C9 -176.50(11) . . . . ?
O1 C1 C10 C11 3.63(18) . . . . ?

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
-3 1 -5 0.0418 -3.0000 1.0000 -5.0000 -0.5113 -0.0003 0.1122
3 -1 5 0.0418 3.0000 -1.0000 5.0000 0.5113 0.0003 -0.1122
4 5 0 0.1349 4.0000 5.0000 0.0000 0.1282 -0.0309 0.3200
0 -1 0 0.0732 0.0000 -1.0000 -0.0000 -0.0028 0.0361 -0.0353
0 1 0 0.0917 -0.0000 1.0000 0.0000 0.0028 -0.0361 0.0353
5 0 -2 0.1032 5.0000 0.0000 -2.0000 -0.0282 0.2459 0.2530
-5 0 2 0.1125 -5.0000 -0.0000 2.0000 0.0282 -0.2459 -0.2530
-2 5 1 0.0883 -2.0000 5.0000 1.0000 0.0422 -0.2845 0.0680
0 -5 -1 0.0689 0.0000 -5.0000 -1.0000 -0.0994 0.2098 -0.1397
1 5 1 0.0919 1.0000 5.0000 1.0000 0.1280 -0.1725 0.1756
-2 5 3 0.0805 -2.0000 5.0000 3.0000 0.2135 -0.3437 -0.0057
0 4 5 0.0643 -0.0000 4.0000 5.0000 0.4393 -0.2920 -0.0431
-1 -5 -4 0.0598 -1.0000 -5.0000 -4.0000 -0.3850 0.2612 -0.0650
3 1 5 0.0395 3.0000 1.0000 5.0000 0.5168 -0.0718 -0.0415
5 0 2 0.0724 5.0000 -0.0000 2.0000 0.3144 0.1276 0.1055
-4 5 -1 0.0894 -4.0000 5.0000 -1.0000 -0.1863 -0.3001 0.0701
0 -5 1 0.0754 0.0000 -5.0000 1.0000 0.0719 0.1507 -0.2135
-5 0 -1 0.0911 -5.0000 -0.0000 -1.0000 -0.2287 -0.1572 -0.1424
-1 5 -2 0.0747 -1.0000 5.0000 -2.0000 -0.1861 -0.1585 0.2145

_olex2_exptl_crystal_mounting_method 'oil on loop'
####################################################################### 
# 
# 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_[3d]
_database_code_depnum_ccdc_archive 'CCDC 1055269'
_audit_update_record             
;
2015-03-20 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_audit_creation_date             2013-05-01
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H12 Cl N O1'
_chemical_formula_sum            'C17 H12 Cl N O'
_chemical_formula_weight         281.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H22 N2 O2 Cl2 Ni'
_chemical_oxdiff_usercomment     "Med's L5-Cu complex"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.69799(14)
_cell_length_b                   20.2659(8)
_cell_length_c                   13.4966(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.830(3)
_cell_angle_gamma                90.00
_cell_volume                     1282.13(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3635
_cell_measurement_temperature    110.1(2)
_cell_measurement_theta_max      31.9150
_cell_measurement_theta_min      3.6500
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.9556
_exptl_crystal_size_mid          0.1145
_exptl_crystal_size_min          0.1095
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7137
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.25
_diffrn_reflns_theta_min         3.03
_diffrn_ambient_temperature      110.1(2)
_diffrn_detector_area_resol_mean 16.1450
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.8989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   73.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735 -178.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -40.00   47.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735  -77.0000 -120.0000 87

#__ type_ start__ end____ width___ exp.time_
  3 omega   -9.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735   19.0000 -150.0000 106
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0334223000
_diffrn_orient_matrix_UB_12      -0.0332566000
_diffrn_orient_matrix_UB_13      0.0108357000
_diffrn_orient_matrix_UB_21      -0.0094424000
_diffrn_orient_matrix_UB_22      -0.0074786000
_diffrn_orient_matrix_UB_23      -0.0514440000
_diffrn_orient_matrix_UB_31      0.1472227000
_diffrn_orient_matrix_UB_32      -0.0080697000
_diffrn_orient_matrix_UB_33      0.0028011000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3477
_reflns_number_total             4078
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0421P)²+0.5683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          
'The hydrogen between the nitrogen and oxygen was disordered and could be modelled to give two isomers, one with the hydrogen closer to the nitgogen and one with the hydrogen closer to the oxygen, with a ratio of 0.52484:0.47516. These hydrogens were found by difference map and allowed to refine.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(H1A)=1-FVAR(1)
 Sof(H1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3388(3) 0.92436(6) 0.38355(9) 0.0148(2) Uani 1 1 d . . .
C2 C 0.4156(3) 0.91578(7) 0.48352(9) 0.0167(2) Uani 1 1 d . . .
H2 H 0.3343 0.9426 0.5319 0.020 Uiso 1 1 calc R . .
C3 C 0.6129(3) 0.86737(7) 0.51189(9) 0.0159(2) Uani 1 1 d . . .
H3 H 0.6668 0.8610 0.5803 0.019 Uiso 1 1 calc R . .
C4 C 0.7327(2) 0.82803(6) 0.44116(9) 0.0131(2) Uani 1 1 d . . .
C5 C 0.6519(3) 0.83742(6) 0.34098(9) 0.0150(2) Uani 1 1 d . . .
H5 H 0.7326 0.8107 0.2922 0.018 Uiso 1 1 calc R . .
C6 C 0.4541(3) 0.88560(6) 0.31228(9) 0.0157(2) Uani 1 1 d . . .
H6 H 0.3982 0.8919 0.2440 0.019 Uiso 1 1 calc R . .
C7 C 1.0922(2) 0.74664(6) 0.41849(9) 0.0137(2) Uani 1 1 d . . .
H7 H 1.1000 0.7597 0.3511 0.016 Uiso 1 1 calc R . .
C8 C 1.2635(2) 0.69321(6) 0.45458(9) 0.0132(2) Uani 1 1 d . . .
C9 C 1.2408(3) 0.67169(7) 0.55388(9) 0.0161(2) Uani 1 1 d . . .
C10 C 1.3966(3) 0.61491(7) 0.58879(10) 0.0196(3) Uani 1 1 d . . .
H10 H 1.3766 0.5993 0.6543 0.023 Uiso 1 1 calc R . .
C11 C 1.5724(3) 0.58311(7) 0.52941(10) 0.0193(3) Uani 1 1 d . . .
H11 H 1.6752 0.5457 0.5546 0.023 Uiso 1 1 calc R . .
C12 C 1.6084(3) 0.60391(6) 0.43040(10) 0.0161(2) Uani 1 1 d . . .
C13 C 1.7980(3) 0.57065(7) 0.37108(10) 0.0198(3) Uani 1 1 d . . .
H13 H 1.9005 0.5335 0.3974 0.024 Uiso 1 1 calc R . .
C14 C 1.8370(3) 0.59093(7) 0.27637(10) 0.0209(3) Uani 1 1 d . . .
H14 H 1.9672 0.5684 0.2374 0.025 Uiso 1 1 calc R . .
C15 C 1.6830(3) 0.64530(7) 0.23746(10) 0.0201(3) Uani 1 1 d . . .
H15 H 1.7095 0.6597 0.1717 0.024 Uiso 1 1 calc R . .
C16 C 1.4939(3) 0.67810(7) 0.29330(9) 0.0164(2) Uani 1 1 d . . .
H16 H 1.3890 0.7143 0.2650 0.020 Uiso 1 1 calc R . .
C17 C 1.4524(2) 0.65901(6) 0.39187(9) 0.0140(2) Uani 1 1 d . . .
Cl1 Cl 0.09477(6) 0.985098(16) 0.34580(2) 0.01979(9) Uani 1 1 d . . .
N1 N 0.9237(2) 0.77842(5) 0.47509(8) 0.0143(2) Uani 1 1 d . . .
H1 H 0.928(7) 0.767(2) 0.533(3) 0.023(13) Uiso 0.52(6) 1 d P A 1
O1 O 1.0790(2) 0.70170(6) 0.61438(7) 0.0223(3) Uani 0.997(5) 1 d P . .
H1A H 0.989(10) 0.729(3) 0.582(4) 0.035(17) Uiso 0.48(6) 1 d 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
C1 C2 1.3841(18) . ?
C1 C6 1.3802(17) . ?
C1 Cl1 1.7354(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.3858(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3914(17) . ?
C4 C5 1.3929(17) . ?
C4 N1 1.4039(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3852(17) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.4159(17) . ?
C7 N1 1.3060(16) . ?
C8 C9 1.4203(17) . ?
C8 C17 1.4437(16) . ?
C9 C10 1.4269(18) . ?
C9 O1 1.3026(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.3521(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.4220(18) . ?
C12 C13 1.4086(18) . ?
C12 C17 1.4156(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.401(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.3743(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.4114(17) . ?
N1 H1 0.82(4) . ?
O1 H1A 0.81(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
C2 C1 Cl1 119.95(10) . . ?
C6 C1 C2 121.27(12) . . ?
C6 C1 Cl1 118.78(10) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.96(11) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.66(11) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.42(11) . . ?
C3 C4 N1 117.76(11) . . ?
C5 C4 N1 122.77(11) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.13(11) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.57(11) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 H7 119.0 . . ?
N1 C7 H7 119.0 . . ?
N1 C7 C8 121.91(11) . . ?
C7 C8 C9 118.86(11) . . ?
C7 C8 C17 121.53(11) . . ?
C9 C8 C17 119.58(11) . . ?
C8 C9 C10 119.34(11) . . ?
O1 C9 C8 122.14(12) . . ?
O1 C9 C10 118.52(12) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.59(12) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.10(12) . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 120.78(12) . . ?
C13 C12 C17 120.01(12) . . ?
C17 C12 C11 119.21(11) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.14(13) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.27(12) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.76(13) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.29(12) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C8 119.13(11) . . ?
C16 C17 C8 123.36(11) . . ?
C16 C17 C12 117.50(11) . . ?
C4 N1 H1 119(3) . . ?
C7 N1 C4 124.16(11) . . ?
C7 N1 H1 117(3) . . ?
C9 O1 H1A 107(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.12(19) . . . . ?
C2 C1 C6 C5 -0.43(19) . . . . ?
C2 C3 C4 C5 -0.26(19) . . . . ?
C2 C3 C4 N1 -177.85(11) . . . . ?
C3 C4 C5 C6 0.06(19) . . . . ?
C3 C4 N1 C7 -166.25(12) . . . . ?
C4 C5 C6 C1 0.28(19) . . . . ?
C5 C4 N1 C7 16.24(19) . . . . ?
C6 C1 C2 C3 0.23(19) . . . . ?
C7 C8 C9 C10 175.44(11) . . . . ?
C7 C8 C9 O1 -3.74(19) . . . . ?
C7 C8 C17 C12 -176.96(11) . . . . ?
C7 C8 C17 C16 3.88(18) . . . . ?
C8 C7 N1 C4 -174.56(11) . . . . ?
C8 C9 C10 C11 2.4(2) . . . . ?
C9 C8 C17 C12 0.93(17) . . . . ?
C9 C8 C17 C16 -178.23(12) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C10 C11 C12 C13 178.56(13) . . . . ?
C10 C11 C12 C17 -1.0(2) . . . . ?
C11 C12 C13 C14 -179.00(13) . . . . ?
C11 C12 C17 C8 0.81(18) . . . . ?
C11 C12 C17 C16 -179.97(12) . . . . ?
C12 C13 C14 C15 -0.7(2) . . . . ?
C13 C12 C17 C8 -178.76(11) . . . . ?
C13 C12 C17 C16 0.46(18) . . . . ?
C13 C14 C15 C16 -0.1(2) . . . . ?
C14 C15 C16 C17 1.2(2) . . . . ?
C15 C16 C17 C8 177.86(12) . . . . ?
C15 C16 C17 C12 -1.32(18) . . . . ?
C17 C8 C9 C10 -2.50(18) . . . . ?
C17 C8 C9 O1 178.32(12) . . . . ?
C17 C12 C13 C14 0.56(19) . . . . ?
Cl1 C1 C2 C3 -179.40(10) . . . . ?
Cl1 C1 C6 C5 179.21(10) . . . . ?
N1 C4 C5 C6 177.52(11) . . . . ?
N1 C7 C8 C9 3.06(18) . . . . ?
N1 C7 C8 C17 -179.04(11) . . . . ?
O1 C9 C10 C11 -178.42(13) . . . . ?

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 0.0608 -0.0000 1.0000 1.0000 -0.0224 -0.0589 -0.0053
1 -1 0 0.4458 1.0000 -1.0000 0.0000 -0.0002 -0.0020 0.1553
-2 -1 -4 0.3851 -2.0000 -0.9999 -4.0000 0.0568 0.2321 -0.2976
0 -3 1 0.0485 -0.0000 -3.0000 1.0000 0.1106 -0.0290 0.0270
-1 -3 1 0.3768 -1.0000 -3.0000 1.0000 0.1440 -0.0196 -0.1202
0 -1 0 0.0457 0.0000 -1.0000 -0.0000 0.0333 0.0075 0.0081
0 1 0 0.0688 -0.0000 1.0000 0.0000 -0.0333 -0.0075 -0.0081
0 -5 -2 0.0415 0.0000 -5.0000 -2.0000 0.1446 0.1403 0.0347
1 1 1 0.4243 1.0000 1.0000 1.0000 -0.0558 -0.0684 0.1420
0 -2 -3 0.0492 0.0000 -2.0000 -3.0000 0.0340 0.1693 0.0077
0 0 -1 0.0494 0.0000 0.0000 -1.0000 -0.0108 0.0514 -0.0028
-1 1 2 0.4040 -1.0000 1.0000 2.0000 0.0218 -0.1009 -0.1497
0 1 -1 0.0434 0.0000 1.0000 -1.0000 -0.0441 0.0440 -0.0109
2 -3 4 0.3460 2.0000 -3.0001 4.0000 0.0763 -0.2022 0.3299
0 -1 4 0.0675 -0.0000 -1.0001 4.0000 0.0766 -0.1983 0.0193
1 -1 6 0.2236 1.0000 -1.0001 6.0000 0.0649 -0.3106 0.1721

####################################################################### 
# 
# 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_[4c]
_database_code_depnum_ccdc_archive 'CCDC 1055270'
_audit_update_record             
;
2015-03-20 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_audit_creation_date             2014-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H25 N O2 Pt'
_chemical_formula_sum            'C25 H25 N O2 Pt'
_chemical_formula_weight         566.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H24 F1 N1 O1 Pt1'
_chemical_oxdiff_usercomment     "Billie's PtL3COD"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.5684(5)
_cell_length_b                   10.2961(5)
_cell_length_c                   12.1674(7)
_cell_angle_alpha                98.042(4)
_cell_angle_beta                 112.189(5)
_cell_angle_gamma                109.089(5)
_cell_volume                     1000.24(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4226
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      27.5340
_cell_measurement_theta_min      3.7490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.036
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   gaussian
_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)
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_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.1037
_exptl_crystal_size_mid          0.0527
_exptl_crystal_size_min          0.0135
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6482
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.893
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0622061000
_diffrn_orient_matrix_UB_12      -0.0694293000
_diffrn_orient_matrix_UB_13      -0.0387740000
_diffrn_orient_matrix_UB_21      0.0485399000
_diffrn_orient_matrix_UB_22      -0.0064870000
_diffrn_orient_matrix_UB_23      -0.0306280000
_diffrn_orient_matrix_UB_31      0.0388828000
_diffrn_orient_matrix_UB_32      -0.0313248000
_diffrn_orient_matrix_UB_33      0.0437847000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3347
_reflns_number_total             3660
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.155
_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     298
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.044
_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)+(0.0168P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0601
_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) groups
2. Restrained distances
 C2-Pt1 \\sim C2A-Pt1
 with sigma of 0.02
 C6-Pt1 \\sim C6A-Pt1
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C8-C1 \\sim C8A-C1A
 with sigma of 0.02
 C1-Pt1 \\sim C1A-Pt1
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C5-O2 \\sim C5A-O2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C5) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C6) \\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C1) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C3A)
Uanis(C6) = Uanis(C2A)
Uanis(C8) = Uanis(C8A)
Uanis(C2) = Uanis(C6A)
Uanis(C1) = Uanis(C7A)
Uanis(C7) = Uanis(C1A)
Uanis(C3) = Uanis(C5A)
4. Others
 Sof(O2A)=Sof(H2AA)=Sof(C2A)=Sof(H2AB)=Sof(C6A)=Sof(H6A)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(C1A)=Sof(H1A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C3A)=Sof(H3AA)=
 Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5A)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C6)=Sof(H6)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(O2)=Sof(H2A)=Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C6(H6), C2(H2), C5(H5), C2A(H2AB), C6A(H6A), C1A(H1A), C5A(H5A)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C8A(H8AA,H8AB), C7A(H7AA,
 H7AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB)
5.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C15(H15), C13(H13), C23(H23), C21(H21), C10(H10), C14(H14),
 C11(H11), C16(H16), C22(H22), C25(H25), C24(H24)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O2A(H2AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.69642(3) 0.76833(2) 0.06255(2) 0.02035(8) Uani 1 1 d . . . . .
N1 N 0.9189(5) 0.7687(4) 0.0673(4) 0.0208(10) Uani 1 1 d . . . . .
O1 O 0.6286(5) 0.7788(4) -0.1142(4) 0.0277(10) Uani 1 1 d . . . . .
C1 C 0.6743(11) 0.6715(9) 0.2028(7) 0.030(2) Uani 0.787(6) 1 d . U P A 1
H1 H 0.7287 0.6056 0.2183 0.036 Uiso 0.787(6) 1 calc R . P A 1
C6 C 0.4824(8) 0.7754(7) 0.0468(7) 0.0125(17) Uani 0.787(6) 1 d . U P A 1
H6 H 0.4195 0.7674 -0.0406 0.015 Uiso 0.787(6) 1 calc R . P A 1
C19 C 0.9535(7) 0.7639(5) -0.0255(5) 0.0187(12) Uani 1 1 d . . . . .
H19 H 1.0603 0.7734 -0.0082 0.022 Uiso 1 1 calc R . . . .
C12 C 0.7929(7) 0.6904(6) -0.3745(5) 0.0248(13) Uani 1 1 d . . . . .
C2 C 0.7816(10) 0.8193(9) 0.2603(7) 0.0193(17) Uani 0.787(6) 1 d . U P A 1
H2 H 0.8976 0.8338 0.3042 0.023 Uiso 0.787(6) 1 calc R . P A 1
C15 C 1.1044(8) 0.6905(6) -0.3109(6) 0.0353(16) Uani 1 1 d . . . . .
H15 H 1.2089 0.6916 -0.2901 0.042 Uiso 1 1 calc R . . . .
C13 C 0.8444(8) 0.6610(6) -0.4649(6) 0.0345(16) Uani 1 1 d . . . . .
H13 H 0.7723 0.6412 -0.5481 0.041 Uiso 1 1 calc R . . . .
C3 C 0.7521(11) 0.9398(9) 0.3164(8) 0.026(2) Uani 0.787(6) 1 d . . P A 1
H3A H 0.8295 1.0287 0.3166 0.031 Uiso 0.787(6) 1 calc R . P A 1
H3B H 0.7812 0.9439 0.4027 0.031 Uiso 0.787(6) 1 calc R . P A 1
O2 O 0.3500(6) 0.9270(5) 0.0821(5) 0.0328(15) Uani 0.787(6) 1 d . . P A 1
H2A H 0.3622 1.0111 0.0990 0.049 Uiso 0.787(6) 1 calc GR . P A 1
C23 C 1.2853(7) 0.8015(6) 0.4094(5) 0.0289(14) Uani 1 1 d . . . . .
H23 H 1.3648 0.8086 0.4862 0.035 Uiso 1 1 calc R . . . .
C21 C 1.0637(7) 0.6573(6) 0.2084(5) 0.0246(13) Uani 1 1 d . . . . .
H21 H 0.9942 0.5674 0.1496 0.030 Uiso 1 1 calc R . . . .
C10 C 0.5875(7) 0.7190(6) -0.3179(6) 0.0284(14) Uani 1 1 d . . . . .
H10 H 0.4829 0.7191 -0.3424 0.034 Uiso 1 1 calc R . . . .
C18 C 0.8467(7) 0.7455(5) -0.1523(5) 0.0195(12) Uani 1 1 d . . . . .
C14 C 0.9951(9) 0.6602(6) -0.4357(6) 0.0383(17) Uani 1 1 d . . . . .
H14 H 1.0256 0.6397 -0.4979 0.046 Uiso 1 1 calc R . . . .
C20 C 1.0492(6) 0.7802(6) 0.1833(5) 0.0191(12) Uani 1 1 d . . . . .
C11 C 0.6351(7) 0.6901(6) -0.4051(6) 0.0296(14) Uani 1 1 d . . . . .
H11 H 0.5621 0.6692 -0.4883 0.036 Uiso 1 1 calc R . . . .
C16 C 1.0596(7) 0.7188(6) -0.2187(6) 0.0266(14) Uani 1 1 d . . . . .
H16 H 1.1343 0.7384 -0.1363 0.032 Uiso 1 1 calc R . . . .
C22 C 1.1845(7) 0.6709(6) 0.3236(6) 0.0288(14) Uani 1 1 d . . . . .
H22 H 1.1961 0.5891 0.3418 0.035 Uiso 1 1 calc R . . . .
C25 C 1.1534(7) 0.9135(6) 0.2717(6) 0.0319(15) Uani 1 1 d . . . . .
H25 H 1.1433 0.9961 0.2545 0.038 Uiso 1 1 calc R . . . .
C24 C 1.2712(7) 0.9240(6) 0.3842(5) 0.0307(15) Uani 1 1 d . . . . .
H24 H 1.3415 1.0136 0.4435 0.037 Uiso 1 1 calc R . . . .
C17 C 0.9018(7) 0.7190(5) -0.2463(5) 0.0188(12) Uani 1 1 d . . . . .
C9 C 0.6912(7) 0.7498(5) -0.1887(5) 0.0196(12) Uani 1 1 d . . . . .
C5 C 0.5094(16) 0.9223(14) 0.1223(7) 0.022(2) Uani 0.787(6) 1 d . U P A 1
H5 H 0.5830 1.0002 0.1060 0.026 Uiso 0.787(6) 1 calc R . P A 1
C4 C 0.5820(12) 0.9390(15) 0.2590(8) 0.026(2) Uani 0.787(6) 1 d . . P A 1
H4A H 0.5072 0.8610 0.2731 0.031 Uiso 0.787(6) 1 calc R . P A 1
H4B H 0.5873 1.0285 0.3022 0.031 Uiso 0.787(6) 1 calc R . P A 1
C7 C 0.3785(8) 0.6438(7) 0.0683(7) 0.0190(16) Uani 0.787(6) 1 d . . P A 1
H7A H 0.3235 0.5617 -0.0057 0.023 Uiso 0.787(6) 1 calc R . P A 1
H7B H 0.2940 0.6617 0.0852 0.023 Uiso 0.787(6) 1 calc R . P A 1
C8 C 0.4923(10) 0.6099(8) 0.1810(8) 0.029(2) Uani 0.787(6) 1 d . . P A 1
H8A H 0.4871 0.6509 0.2554 0.035 Uiso 0.787(6) 1 calc R . P A 1
H8B H 0.4517 0.5064 0.1655 0.035 Uiso 0.787(6) 1 calc R . P A 1
O2A O 0.819(3) 0.909(2) 0.4322(19) 0.051(7) Uani 0.213(6) 1 d . . P A 2
H2AA H 0.9091 0.9047 0.4614 0.077 Uiso 0.213(6) 1 calc GR . P A 2
C2A C 0.494(3) 0.828(3) 0.038(3) 0.0125(17) Uani 0.213(6) 1 d . U P A 2
H2AB H 0.4470 0.8556 -0.0368 0.015 Uiso 0.213(6) 1 calc R . P A 2
C6A C 0.718(5) 0.739(3) 0.225(2) 0.0193(17) Uani 0.213(6) 1 d . U P A 2
H6A H 0.8168 0.7199 0.2607 0.023 Uiso 0.213(6) 1 calc R . P A 2
C8A C 0.409(4) 0.612(4) 0.123(3) 0.029(2) Uani 0.213(6) 1 d . . P A 2
H8AA H 0.3232 0.5148 0.0806 0.035 Uiso 0.213(6) 1 calc R . P A 2
H8AB H 0.3705 0.6647 0.1695 0.035 Uiso 0.213(6) 1 calc R . P A 2
C1A C 0.435(2) 0.684(3) 0.028(3) 0.0190(16) Uani 0.213(6) 1 d . . P A 2
H1A H 0.3582 0.6233 -0.0580 0.023 Uiso 0.213(6) 1 calc R . P A 2
C7A C 0.571(4) 0.608(3) 0.215(3) 0.030(2) Uani 0.213(6) 1 d . U P A 2
H7AA H 0.5744 0.6130 0.2963 0.036 Uiso 0.213(6) 1 calc R . P A 2
H7AB H 0.5779 0.5186 0.1846 0.036 Uiso 0.213(6) 1 calc R . P A 2
C3A C 0.535(7) 0.923(6) 0.158(3) 0.022(2) Uani 0.213(6) 1 d . U P A 2
H3AA H 0.4272 0.9133 0.1502 0.026 Uiso 0.213(6) 1 calc R . P A 2
H3AB H 0.5853 1.0188 0.1515 0.026 Uiso 0.213(6) 1 calc R . P A 2
C4A C 0.630(6) 0.941(7) 0.291(4) 0.026(2) Uani 0.213(6) 1 d . . P A 2
H4AA H 0.5579 0.8834 0.3210 0.031 Uiso 0.213(6) 1 calc R . P A 2
H4AB H 0.6774 1.0413 0.3399 0.031 Uiso 0.213(6) 1 calc R . P A 2
C5A C 0.762(5) 0.892(4) 0.300(3) 0.026(2) Uani 0.213(6) 1 d . . P A 2
H5A H 0.8466 0.9629 0.2868 0.031 Uiso 0.213(6) 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 N1 2.106(4) . ?
Pt1 O1 2.028(4) . ?
Pt1 C1 2.136(7) . ?
Pt1 C6 2.011(6) . ?
Pt1 C2 2.149(7) . ?
Pt1 C2A 2.144(19) . ?
Pt1 C6A 1.982(19) . ?
Pt1 C1A 2.206(17) . ?
N1 C19 1.290(6) . ?
N1 C20 1.446(6) . ?
O1 C9 1.312(6) . ?
C1 H1 0.9800 . ?
C1 C2 1.413(10) . ?
C1 C8 1.545(11) . ?
C6 H6 0.9800 . ?
C6 C5 1.540(12) . ?
C6 C7 1.519(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.436(7) . ?
C12 C13 1.400(7) . ?
C12 C11 1.411(7) . ?
C12 C17 1.432(7) . ?
C2 H2 0.9800 . ?
C2 C3 1.491(10) . ?
C15 H15 0.9300 . ?
C15 C14 1.397(8) . ?
C15 C16 1.372(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.352(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.506(10) . ?
O2 H2A 0.8200 . ?
O2 C5 1.435(12) . ?
C23 H23 0.9300 . ?
C23 C22 1.351(8) . ?
C23 C24 1.375(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.379(7) . ?
C21 C22 1.392(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.337(8) . ?
C10 C9 1.426(8) . ?
C18 C17 1.456(7) . ?
C18 C9 1.401(7) . ?
C14 H14 0.9300 . ?
C20 C25 1.385(8) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.419(7) . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.367(7) . ?
C24 H24 0.9300 . ?
C5 H5 0.9800 . ?
C5 C4 1.499(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.562(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O2A H2AA 0.8200 . ?
O2A C5A 1.45(2) . ?
C2A H2AB 0.9800 . ?
C2A C1A 1.368(19) . ?
C2A C3A 1.47(2) . ?
C6A H6A 0.9800 . ?
C6A C7A 1.55(2) . ?
C6A C5A 1.54(2) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C1A 1.516(19) . ?
C8A C7A 1.56(2) . ?
C1A H1A 0.9800 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.48(2) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.48(2) . ?
C5A H5A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 C1 103.1(3) . . ?
N1 Pt1 C2 95.7(2) . . ?
N1 Pt1 C2A 161.3(7) . . ?
N1 Pt1 C1A 159.2(7) . . ?
O1 Pt1 N1 87.79(15) . . ?
O1 Pt1 C1 154.9(3) . . ?
O1 Pt1 C2 164.1(2) . . ?
O1 Pt1 C2A 80.6(9) . . ?
O1 Pt1 C1A 90.6(7) . . ?
C1 Pt1 C2 38.5(3) . . ?
C6 Pt1 N1 175.3(2) . . ?
C6 Pt1 O1 87.9(2) . . ?
C6 Pt1 C1 81.5(3) . . ?
C6 Pt1 C2 88.0(3) . . ?
C2A Pt1 C1A 36.6(5) . . ?
C6A Pt1 N1 101.5(11) . . ?
C6A Pt1 O1 169.3(11) . . ?
C6A Pt1 C2A 91.7(14) . . ?
C6A Pt1 C1A 78.8(12) . . ?
C19 N1 Pt1 125.4(4) . . ?
C19 N1 C20 115.3(4) . . ?
C20 N1 Pt1 119.3(3) . . ?
C9 O1 Pt1 127.9(3) . . ?
Pt1 C1 H1 114.9 . . ?
C2 C1 Pt1 71.2(4) . . ?
C2 C1 H1 114.9 . . ?
C2 C1 C8 122.7(7) . . ?
C8 C1 Pt1 110.4(5) . . ?
C8 C1 H1 114.9 . . ?
Pt1 C6 H6 105.6 . . ?
C5 C6 Pt1 112.2(6) . . ?
C5 C6 H6 105.6 . . ?
C7 C6 Pt1 111.0(4) . . ?
C7 C6 H6 105.6 . . ?
C7 C6 C5 115.9(7) . . ?
N1 C19 H19 116.1 . . ?
N1 C19 C18 127.7(5) . . ?
C18 C19 H19 116.1 . . ?
C13 C12 C11 122.4(5) . . ?
C13 C12 C17 119.4(5) . . ?
C11 C12 C17 118.2(5) . . ?
Pt1 C2 H2 111.6 . . ?
C1 C2 Pt1 70.2(4) . . ?
C1 C2 H2 111.6 . . ?
C1 C2 C3 129.6(7) . . ?
C3 C2 Pt1 115.1(5) . . ?
C3 C2 H2 111.6 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C14 120.9(6) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.4(6) . . ?
C14 C13 H13 118.8 . . ?
C2 C3 H3A 107.5 . . ?
C2 C3 H3B 107.5 . . ?
C2 C3 C4 119.3(9) . . ?
H3A C3 H3B 107.0 . . ?
C4 C3 H3A 107.5 . . ?
C4 C3 H3B 107.5 . . ?
C5 O2 H2A 109.5 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(5) . . ?
C22 C21 H21 120.7 . . ?
C11 C10 H10 118.8 . . ?
C11 C10 C9 122.4(5) . . ?
C9 C10 H10 118.8 . . ?
C19 C18 C17 118.4(5) . . ?
C9 C18 C19 122.4(5) . . ?
C9 C18 C17 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.1(6) . . ?
C13 C14 H14 120.4 . . ?
C21 C20 N1 119.8(5) . . ?
C21 C20 C25 120.2(5) . . ?
C25 C20 N1 119.9(5) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.9(6) . . ?
C10 C11 H11 119.1 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(6) . . ?
C17 C16 H16 119.3 . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(6) . . ?
C25 C24 H24 120.1 . . ?
C12 C17 C18 119.5(5) . . ?
C16 C17 C12 116.8(5) . . ?
C16 C17 C18 123.7(5) . . ?
O1 C9 C10 115.4(5) . . ?
O1 C9 C18 125.9(5) . . ?
C18 C9 C10 118.7(5) . . ?
C6 C5 H5 109.8 . . ?
O2 C5 C6 107.2(8) . . ?
O2 C5 H5 109.8 . . ?
O2 C5 C4 109.1(9) . . ?
C4 C5 C6 111.2(9) . . ?
C4 C5 H5 109.8 . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C5 C4 C3 115.6(9) . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C6 C7 C8 109.6(6) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C1 C8 C7 111.7(6) . . ?
C1 C8 H8A 109.3 . . ?
C1 C8 H8B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C5A O2A H2AA 109.5 . . ?
Pt1 C2A H2AB 117.4 . . ?
C1A C2A Pt1 74.1(11) . . ?
C1A C2A H2AB 117.4 . . ?
C1A C2A C3A 115(4) . . ?
C3A C2A Pt1 108(3) . . ?
C3A C2A H2AB 117.4 . . ?
Pt1 C6A H6A 106.7 . . ?
C7A C6A Pt1 115(2) . . ?
C7A C6A H6A 106.7 . . ?
C5A C6A Pt1 100.7(17) . . ?
C5A C6A H6A 106.7 . . ?
C5A C6A C7A 121(3) . . ?
H8AA C8A H8AB 108.0 . . ?
C1A C8A H8AA 109.3 . . ?
C1A C8A H8AB 109.3 . . ?
C1A C8A C7A 111(2) . . ?
C7A C8A H8AA 109.3 . . ?
C7A C8A H8AB 109.3 . . ?
Pt1 C1A H1A 112.7 . . ?
C2A C1A Pt1 69.2(11) . . ?
C2A C1A C8A 129(3) . . ?
C2A C1A H1A 112.7 . . ?
C8A C1A Pt1 112.1(16) . . ?
C8A C1A H1A 112.7 . . ?
C6A C7A C8A 107(3) . . ?
C6A C7A H7AA 110.3 . . ?
C6A C7A H7AB 110.3 . . ?
C8A C7A H7AA 110.3 . . ?
C8A C7A H7AB 110.3 . . ?
H7AA C7A H7AB 108.6 . . ?
C2A C3A H3AA 102.9 . . ?
C2A C3A H3AB 102.9 . . ?
C2A C3A C4A 137(5) . . ?
H3AA C3A H3AB 105.1 . . ?
C4A C3A H3AA 102.9 . . ?
C4A C3A H3AB 102.9 . . ?
C3A C4A H4AA 110.5 . . ?
C3A C4A H4AB 110.6 . . ?
C3A C4A C5A 106(4) . . ?
H4AA C4A H4AB 108.7 . . ?
C5A C4A H4AA 110.6 . . ?
C5A C4A H4AB 110.6 . . ?
O2A C5A C6A 112(2) . . ?
O2A C5A C4A 93(2) . . ?
O2A C5A H5A 109.9 . . ?
C6A C5A H5A 109.9 . . ?
C4A C5A C6A 121(4) . . ?
C4A C5A H5A 109.9 . . ?

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 C19 C18 -5.5(8) . . . . ?
Pt1 N1 C20 C21 96.3(5) . . . . ?
Pt1 N1 C20 C25 -80.2(5) . . . . ?
Pt1 O1 C9 C10 159.7(3) . . . . ?
Pt1 O1 C9 C18 -19.6(7) . . . . ?
Pt1 C1 C2 C3 106.7(8) . . . . ?
Pt1 C1 C8 C7 -3.5(8) . . . . ?
Pt1 C6 C5 O2 166.9(5) . . . . ?
Pt1 C6 C5 C4 -74.0(11) . . . . ?
Pt1 C6 C7 C8 42.4(7) . . . . ?
Pt1 C2 C3 C4 49.6(10) . . . . ?
Pt1 C2A C1A C8A 102(2) . . . . ?
Pt1 C2A C3A C4A -32(9) . . . . ?
Pt1 C6A C7A C8A -45(3) . . . . ?
Pt1 C6A C5A O2A -168(3) . . . . ?
Pt1 C6A C5A C4A 84(3) . . . . ?
N1 C19 C18 C17 -169.8(5) . . . . ?
N1 C19 C18 C9 9.1(8) . . . . ?
N1 C20 C25 C24 176.5(5) . . . . ?
C1 C2 C3 C4 -34.8(12) . . . . ?
C6 C5 C4 C3 63.4(14) . . . . ?
C6 C7 C8 C1 -23.7(9) . . . . ?
C19 N1 C20 C21 -85.7(6) . . . . ?
C19 N1 C20 C25 97.8(6) . . . . ?
C19 C18 C17 C12 175.7(5) . . . . ?
C19 C18 C17 C16 -4.0(7) . . . . ?
C19 C18 C9 O1 4.3(8) . . . . ?
C19 C18 C9 C10 -175.0(5) . . . . ?
C12 C13 C14 C15 -0.4(9) . . . . ?
C2 C1 C8 C7 76.8(9) . . . . ?
C2 C3 C4 C5 -53.2(14) . . . . ?
C15 C16 C17 C12 -0.9(7) . . . . ?
C15 C16 C17 C18 178.8(5) . . . . ?
C13 C12 C11 C10 -179.7(5) . . . . ?
C13 C12 C17 C18 -178.2(4) . . . . ?
C13 C12 C17 C16 1.5(7) . . . . ?
O2 C5 C4 C3 -178.6(9) . . . . ?
C21 C20 C25 C24 0.0(9) . . . . ?
C14 C15 C16 C17 -0.3(8) . . . . ?
C20 N1 C19 C18 176.6(5) . . . . ?
C20 C21 C22 C23 0.3(9) . . . . ?
C20 C25 C24 C23 -0.3(9) . . . . ?
C11 C12 C13 C14 -179.5(5) . . . . ?
C11 C12 C17 C18 0.4(7) . . . . ?
C11 C12 C17 C16 -179.9(4) . . . . ?
C11 C10 C9 O1 178.8(5) . . . . ?
C11 C10 C9 C18 -1.8(8) . . . . ?
C16 C15 C14 C13 1.0(9) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C22 C21 C20 N1 -176.5(5) . . . . ?
C22 C21 C20 C25 0.0(8) . . . . ?
C24 C23 C22 C21 -0.5(9) . . . . ?
C17 C12 C13 C14 -0.9(8) . . . . ?
C17 C12 C11 C10 1.7(8) . . . . ?
C17 C18 C9 O1 -176.8(4) . . . . ?
C17 C18 C9 C10 3.9(7) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C9 C18 C17 C12 -3.2(7) . . . . ?
C9 C18 C17 C16 177.1(5) . . . . ?
C5 C6 C7 C8 -87.1(8) . . . . ?
C7 C6 C5 O2 -64.2(8) . . . . ?
C7 C6 C5 C4 54.9(12) . . . . ?
C8 C1 C2 Pt1 -102.7(7) . . . . ?
C8 C1 C2 C3 4.0(12) . . . . ?
C2A C3A C4A C5A 29(10) . . . . ?
C1A C2A C3A C4A 49(9) . . . . ?
C1A C8A C7A C6A 29(4) . . . . ?
C7A C6A C5A O2A 65(4) . . . . ?
C7A C6A C5A C4A -43(4) . . . . ?
C7A C8A C1A Pt1 -4(3) . . . . ?
C7A C8A C1A C2A -84(3) . . . . ?
C3A C2A C1A Pt1 -103(3) . . . . ?
C3A C2A C1A C8A -1(4) . . . . ?
C3A C4A C5A O2A -175(5) . . . . ?
C3A C4A C5A C6A -57(6) . . . . ?
C5A C6A C7A C8A 75(3) . . . . ?

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 -1 1 0.0171 0.9998 -0.9985 1.0012 -0.0317 0.0243 0.1140
-1 -1 0 0.0392 -1.0029 -0.9992 0.0001 0.1318 -0.0422 -0.0077
-1 1 1 0.0120 -0.9973 0.9984 1.0003 -0.0461 -0.0855 -0.0263
1 1 0 0.0392 1.0029 0.9992 -0.0001 -0.1318 0.0422 0.0077
-1 1 -1 0.0291 -0.9998 0.9985 -1.0012 0.0317 -0.0243 -0.1140
0 1 -1 0.0371 0.0009 0.9989 -1.0010 -0.0306 0.0242 -0.0751
1 -1 -1 0.0015 0.9973 -0.9984 -1.0003 0.0461 0.0855 0.0263
####################################################################### 
# 
# 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_[6e]
_database_code_depnum_ccdc_archive 'CCDC 1055271'
_audit_update_record             
;
2015-03-20 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_audit_creation_date             2014-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4957)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H52 N2 O5 Pt2, 0.5(C5 H12)'
_chemical_formula_sum            'C54.50 H58 N2 O5 Pt2'
_chemical_formula_weight         1211.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H24 N1 O3 Pt1'
_chemical_oxdiff_usercomment     "Billy's PtL5COD"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   7.1629(4)
_cell_length_b                   17.1325(7)
_cell_length_c                   19.9614(8)
_cell_angle_alpha                87.663(3)
_cell_angle_beta                 84.731(4)
_cell_angle_gamma                82.141(4)
_cell_volume                     2415.37(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6720
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      30.0220
_cell_measurement_theta_min      3.2600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.835
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          0.3379
_exptl_crystal_size_mid          0.1045
_exptl_crystal_size_min          0.0492
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19471
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.136
_diffrn_reflns_theta_min         2.882
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    3.00   30.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5455   57.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   -7.00   91.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5455   77.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega   22.00   63.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5455  -99.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega  -45.00   52.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5455  -77.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega  -17.00   88.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5455   19.0000  -60.0000 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_UB_11      0.0066223000
_diffrn_orient_matrix_UB_12      -0.0330855000
_diffrn_orient_matrix_UB_13      0.0226178000
_diffrn_orient_matrix_UB_21      -0.0859821000
_diffrn_orient_matrix_UB_22      -0.0100514000
_diffrn_orient_matrix_UB_23      -0.0099919000
_diffrn_orient_matrix_UB_31      0.0513068000
_diffrn_orient_matrix_UB_32      -0.0235038000
_diffrn_orient_matrix_UB_33      -0.0257491000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9469
_reflns_number_total             12298
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.454
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         12298
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          
;
Pentane solvent molecule is disordered across a special position, and so has been given a occupancy of 0.5. The ADPs of the pentane termial carbons has been constrained to be the same. The ADP of the central carbon in the pentane has been restrained to be approx. isotropic.
A solvent mask has been applied to disordered solvent that run through a solvent channel in the crystal structure, it was not possible to model this disorder.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53) = Uanis(C57)
3. Others
 Fixed Sof: C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C54(0.5) H54A(0.5)
 H54B(0.5) C55(0.5) H55A(0.5) H55B(0.5) C56(0.5) H56A(0.5) H56B(0.5) C57(0.5)
 H57A(0.5) H57B(0.5) H57C(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C23(H23), C26(H26), C27(H27), C30(H30), C31(H31), C34(H34)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C24(H24A,H24B), C25(H25A,H25B), C28(H28A,
 H28B), C29(H29A,H29B), C32(H32A,H32B), C33(H33A,H33B), C54(H54A,H54B),
 C55(H55A,H55B), C56(H56A,H56B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42),
  C45(H45), C47(H47), C48(H48), C50(H50), C51(H51)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C57(H57A,H57B,
 H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7625(7) 0.2337(3) 0.9234(3) 0.0262(11) Uani 1 1 d . . . . .
C2 C 0.8768(7) 0.1603(3) 0.9356(3) 0.0327(13) Uani 1 1 d . . . . .
H2 H 0.9590 0.1365 0.8999 0.039 Uiso 1 1 calc R . . . .
C3 C 0.8697(8) 0.1242(4) 0.9972(3) 0.0414(15) Uani 1 1 d . . . . .
H3 H 0.9439 0.0745 1.0033 0.050 Uiso 1 1 calc R . . . .
C4 C 0.7540(8) 0.1588(3) 1.0532(3) 0.0365(14) Uani 1 1 d . . . . .
C5 C 0.7564(9) 0.1227(4) 1.1179(3) 0.0456(16) Uani 1 1 d . . . . .
H5 H 0.8329 0.0735 1.1239 0.055 Uiso 1 1 calc R . . . .
C6 C 0.6520(8) 0.1566(4) 1.1716(3) 0.0453(16) Uani 1 1 d . . . . .
H6 H 0.6555 0.1318 1.2150 0.054 Uiso 1 1 calc R . . . .
C7 C 0.5402(8) 0.2279(4) 1.1624(3) 0.0410(15) Uani 1 1 d . . . . .
H7 H 0.4677 0.2522 1.2001 0.049 Uiso 1 1 calc R . . . .
C8 C 0.5312(7) 0.2647(3) 1.1002(3) 0.0339(13) Uani 1 1 d . . . . .
H8 H 0.4530 0.3137 1.0959 0.041 Uiso 1 1 calc R . . . .
C9 C 0.6367(7) 0.2308(3) 1.0419(3) 0.0297(12) Uani 1 1 d . . . . .
C10 C 0.6332(7) 0.2665(3) 0.9754(3) 0.0264(11) Uani 1 1 d . . . . .
C11 C 0.4971(7) 0.3337(3) 0.9648(3) 0.0261(11) Uani 1 1 d . . . . .
H11 H 0.4171 0.3515 1.0033 0.031 Uiso 1 1 calc R . . . .
C12 C 0.3155(6) 0.4380(3) 0.9137(2) 0.0227(11) Uani 1 1 d . . . . .
C13 C 0.3550(7) 0.5116(3) 0.9287(3) 0.0278(12) Uani 1 1 d . . . . .
H13 H 0.4807 0.5185 0.9362 0.033 Uiso 1 1 calc R . . . .
C14 C 0.2139(7) 0.5755(3) 0.9329(3) 0.0282(12) Uani 1 1 d . . . . .
H14 H 0.2425 0.6259 0.9435 0.034 Uiso 1 1 calc R . . . .
C15 C 0.0303(7) 0.5656(3) 0.9217(3) 0.0259(11) Uani 1 1 d . . . . .
C16 C -0.0100(7) 0.4924(3) 0.9069(3) 0.0258(11) Uani 1 1 d . . . . .
H16 H -0.1360 0.4856 0.8997 0.031 Uiso 1 1 calc R . . . .
C17 C 0.1312(6) 0.4283(3) 0.9025(2) 0.0248(11) Uani 1 1 d . . . . .
H17 H 0.1023 0.3780 0.8918 0.030 Uiso 1 1 calc R . . . .
C18 C -0.0676(7) 0.7025(3) 0.9363(3) 0.0385(15) Uani 1 1 d . . . . .
H18A H 0.0280 0.7160 0.9009 0.058 Uiso 1 1 calc GR . . . .
H18B H -0.0170 0.7024 0.9803 0.058 Uiso 1 1 calc GR . . . .
H18C H -0.1809 0.7416 0.9354 0.058 Uiso 1 1 calc GR . . . .
C19 C 0.8261(6) 0.3374(3) 0.7335(2) 0.0226(11) Uani 1 1 d . . . . .
H19 H 0.9364 0.2997 0.7471 0.027 Uiso 1 1 calc R . . . .
C20 C 0.9007(7) 0.4161(3) 0.7132(3) 0.0279(12) Uani 1 1 d . . . . .
H20A H 1.0003 0.4242 0.7425 0.033 Uiso 1 1 calc R . . . .
H20B H 0.9581 0.4137 0.6662 0.033 Uiso 1 1 calc R . . . .
C21 C 0.7417(7) 0.4857(3) 0.7194(3) 0.0297(12) Uani 1 1 d . . . . .
H21A H 0.7929 0.5325 0.7340 0.036 Uiso 1 1 calc R . . . .
H21B H 0.6934 0.4985 0.6748 0.036 Uiso 1 1 calc R . . . .
C22 C 0.5799(7) 0.4672(3) 0.7697(3) 0.0267(12) Uani 1 1 d . . . . .
H22 H 0.5307 0.5107 0.8012 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4444(7) 0.4199(3) 0.7558(3) 0.0285(12) Uani 1 1 d . . . . .
H23 H 0.3205 0.4362 0.7821 0.034 Uiso 1 1 calc R . . . .
C24 C 0.4174(7) 0.3816(3) 0.6933(3) 0.0279(12) Uani 1 1 d . . . . .
H24A H 0.3303 0.4189 0.6678 0.034 Uiso 1 1 calc R . . . .
H24B H 0.3516 0.3353 0.7061 0.034 Uiso 1 1 calc R . . . .
C25 C 0.5872(6) 0.3540(3) 0.6457(3) 0.0271(11) Uani 1 1 d . . . . .
H25A H 0.6394 0.4010 0.6253 0.033 Uiso 1 1 calc R . . . .
H25B H 0.5441 0.3259 0.6088 0.033 Uiso 1 1 calc R . . . .
C26 C 0.7459(6) 0.3002(3) 0.6764(2) 0.0233(11) Uani 1 1 d . . . . .
H26 H 0.6992 0.2500 0.6931 0.028 Uiso 1 1 calc R . . . .
C27 C 1.0170(6) 0.2136(3) 0.6260(2) 0.0222(11) Uani 1 1 d . . . . .
H27 H 1.0396 0.2022 0.6744 0.027 Uiso 1 1 calc R . . . .
C28 C 1.1973(6) 0.2362(3) 0.5876(2) 0.0217(10) Uani 1 1 d . . . . .
H28A H 1.1691 0.2520 0.5409 0.026 Uiso 1 1 calc R . . . .
H28B H 1.2323 0.2828 0.6087 0.026 Uiso 1 1 calc R . . . .
C29 C 1.3664(6) 0.1726(3) 0.5846(3) 0.0246(11) Uani 1 1 d . . . . .
H29A H 1.4713 0.1934 0.5568 0.030 Uiso 1 1 calc R . . . .
H29B H 1.4064 0.1632 0.6308 0.030 Uiso 1 1 calc R . . . .
C30 C 1.3433(6) 0.0949(3) 0.5577(2) 0.0219(11) Uani 1 1 d . . . . .
H30 H 1.4649 0.0583 0.5554 0.026 Uiso 1 1 calc R . . . .
C31 C 1.2252(6) 0.0768(3) 0.5104(2) 0.0217(11) Uani 1 1 d . . . . .
H31 H 1.2830 0.0320 0.4814 0.026 Uiso 1 1 calc R . . . .
C32 C 1.0800(6) 0.1333(3) 0.4769(2) 0.0238(11) Uani 1 1 d . . . . .
H32A H 1.0468 0.1092 0.4361 0.029 Uiso 1 1 calc R . . . .
H32B H 1.1351 0.1819 0.4626 0.029 Uiso 1 1 calc R . . . .
C33 C 0.8990(6) 0.1551(3) 0.5240(2) 0.0222(10) Uani 1 1 d . . . . .
H33A H 0.8470 0.2107 0.5149 0.027 Uiso 1 1 calc R . . . .
H33B H 0.8029 0.1216 0.5144 0.027 Uiso 1 1 calc R . . . .
C34 C 0.9382(6) 0.1441(3) 0.5980(2) 0.0180(10) Uani 1 1 d . . . . .
H34 H 0.8156 0.1381 0.6247 0.022 Uiso 1 1 calc R . . . .
C35 C 1.2926(6) -0.1298(3) 0.6344(2) 0.0208(10) Uani 1 1 d . . . . .
C36 C 1.4509(7) -0.1900(3) 0.6231(3) 0.0298(12) Uani 1 1 d . . . . .
H36 H 1.5603 -0.1781 0.5961 0.036 Uiso 1 1 calc R . . . .
C37 C 1.4469(7) -0.2633(3) 0.6501(3) 0.0370(14) Uani 1 1 d . . . . .
H37 H 1.5559 -0.3014 0.6430 0.044 Uiso 1 1 calc R . . . .
C38 C 1.2832(7) -0.2856(3) 0.6893(3) 0.0309(12) Uani 1 1 d . . . . .
C39 C 1.2806(8) -0.3624(3) 0.7144(3) 0.0368(14) Uani 1 1 d . . . . .
H39 H 1.3892 -0.4003 0.7055 0.044 Uiso 1 1 calc R . . . .
C40 C 1.1258(8) -0.3849(3) 0.7514(3) 0.0401(15) Uani 1 1 d . . . . .
H40 H 1.1261 -0.4374 0.7686 0.048 Uiso 1 1 calc R . . . .
C41 C 0.9677(8) -0.3288(3) 0.7635(3) 0.0385(14) Uani 1 1 d . . . . .
H41 H 0.8590 -0.3436 0.7891 0.046 Uiso 1 1 calc R . . . .
C42 C 0.9651(7) -0.2531(3) 0.7393(3) 0.0310(13) Uani 1 1 d . . . . .
H42 H 0.8532 -0.2169 0.7475 0.037 Uiso 1 1 calc R . . . .
C43 C 1.1236(6) -0.2272(3) 0.7027(2) 0.0221(10) Uani 1 1 d . . . . .
C44 C 1.1326(6) -0.1471(3) 0.6766(2) 0.0191(10) Uani 1 1 d . . . . .
C45 C 0.9821(6) -0.0878(3) 0.6976(2) 0.0179(10) Uani 1 1 d . . . . .
H45 H 0.8901 -0.1054 0.7299 0.022 Uiso 1 1 calc R . . . .
C46 C 0.7782(6) 0.0279(3) 0.7136(2) 0.0175(10) Uani 1 1 d . . . . .
C47 C 0.7856(6) 0.0895(3) 0.7538(2) 0.0210(10) Uani 1 1 d . . . . .
H47 H 0.9041 0.1059 0.7600 0.025 Uiso 1 1 calc R . . . .
C48 C 0.6214(6) 0.1284(3) 0.7855(3) 0.0239(11) Uani 1 1 d . . . . .
H48 H 0.6272 0.1711 0.8138 0.029 Uiso 1 1 calc R . . . .
C49 C 0.4489(6) 0.1048(3) 0.7761(2) 0.0220(10) Uani 1 1 d . . . . .
C50 C 0.4409(6) 0.0414(3) 0.7362(2) 0.0231(11) Uani 1 1 d . . . . .
H50 H 0.3228 0.0243 0.7306 0.028 Uiso 1 1 calc R . . . .
C51 C 0.6050(6) 0.0034(3) 0.7048(2) 0.0210(10) Uani 1 1 d . . . . .
H51 H 0.6001 -0.0398 0.6769 0.025 Uiso 1 1 calc R . . . .
C52 C 0.2783(7) 0.2110(3) 0.8392(3) 0.0363(14) Uani 1 1 d . . . . .
H52A H 0.3442 0.2479 0.8102 0.054 Uiso 1 1 calc GR . . . .
H52B H 0.3441 0.1986 0.8800 0.054 Uiso 1 1 calc GR . . . .
H52C H 0.1481 0.2351 0.8516 0.054 Uiso 1 1 calc GR . . . .
N1 N 0.4685(5) 0.3739(2) 0.9090(2) 0.0226(9) Uani 1 1 d . . . . .
N2 N 0.9488(5) -0.0133(2) 0.68013(18) 0.0156(8) Uani 1 1 d . . . . .
O1 O 0.7895(4) 0.2631(2) 0.86252(18) 0.0270(8) Uani 1 1 d . . . . .
O2 O -0.1158(4) 0.6255(2) 0.92482(19) 0.0306(9) Uani 1 1 d . . . . .
O3 O 0.8840(4) 0.2846(2) 0.62059(17) 0.0251(8) Uani 1 1 d . . . . .
O4 O 1.3121(4) -0.06241(19) 0.60641(17) 0.0207(7) Uani 1 1 d . . . . .
O5 O 0.2758(4) 0.1407(2) 0.80424(19) 0.0294(9) Uani 1 1 d . . . . .
Pt1 Pt 0.64150(2) 0.35626(2) 0.81766(2) 0.02080(6) Uani 1 1 d . . . . .
Pt2 Pt 1.11496(2) 0.03965(2) 0.60760(2) 0.01592(5) Uani 1 1 d . . . . .
C53 C 0.687(8) -0.062(3) 0.906(3) 0.073(7) Uani 0.5 1 d . . P A -1
H53A H 0.7087 -0.0570 0.8571 0.110 Uiso 0.5 1 calc GR . P A -1
H53B H 0.6338 -0.1109 0.9184 0.110 Uiso 0.5 1 calc GR . P A -1
H53C H 0.8074 -0.0632 0.9262 0.110 Uiso 0.5 1 calc GR . P A -1
C54 C 0.544(2) 0.0111(10) 0.9334(7) 0.065(4) Uani 0.5 1 d . . P A -1
H54A H 0.6017 0.0600 0.9236 0.079 Uiso 0.5 1 calc R . P A -1
H54B H 0.4275 0.0155 0.9094 0.079 Uiso 0.5 1 calc R . P A -1
C55 C 0.489(5) 0.004(2) 1.0096(12) 0.046(5) Uani 0.5 1 d . U P A -1
H55A H 0.4414 -0.0472 1.0199 0.056 Uiso 0.5 1 calc R . P A -1
H55B H 0.6039 0.0040 1.0338 0.056 Uiso 0.5 1 calc R . P A -1
C56 C 0.348(2) 0.0668(9) 1.0335(9) 0.064(4) Uani 0.5 1 d . . P A -1
H56A H 0.2406 0.0723 1.0048 0.077 Uiso 0.5 1 calc R . P A -1
H56B H 0.4021 0.1170 1.0305 0.077 Uiso 0.5 1 calc R . P A -1
C57 C 0.276(9) 0.049(3) 1.106(3) 0.073(7) Uani 0.5 1 d . . P A -1
H57A H 0.1727 0.0903 1.1209 0.110 Uiso 0.5 1 calc GR . P A -1
H57B H 0.3800 0.0491 1.1354 0.110 Uiso 0.5 1 calc GR . P A -1
H57C H 0.2312 -0.0021 1.1098 0.110 Uiso 0.5 1 calc GR . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.429(7) . ?
C1 C10 1.407(7) . ?
C1 O1 1.304(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.354(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.428(8) . ?
C4 C5 1.408(8) . ?
C4 C9 1.417(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.354(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.427(7) . ?
C9 C10 1.440(7) . ?
C10 C11 1.425(7) . ?
C11 H11 0.9500 . ?
C11 N1 1.304(6) . ?
C12 C13 1.378(7) . ?
C12 C17 1.393(6) . ?
C12 N1 1.441(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(7) . ?
C15 C16 1.374(7) . ?
C15 O2 1.361(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(6) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 O2 1.441(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.542(7) . ?
C19 C26 1.521(7) . ?
C19 Pt1 2.048(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.532(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.400(7) . ?
C22 Pt1 2.103(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.474(7) . ?
C23 Pt1 2.120(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.507(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.521(7) . ?
C26 H26 1.0000 . ?
C26 O3 1.429(5) . ?
C27 H27 1.0000 . ?
C27 C28 1.529(6) . ?
C27 C34 1.532(6) . ?
C27 O3 1.446(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.514(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.489(6) . ?
C30 H30 1.0000 . ?
C30 C31 1.396(7) . ?
C30 Pt2 2.148(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.504(7) . ?
C31 Pt2 2.133(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.541(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.530(6) . ?
C34 H34 1.0000 . ?
C34 Pt2 2.058(4) . ?
C35 C36 1.433(6) . ?
C35 C44 1.416(6) . ?
C35 O4 1.282(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.350(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.436(7) . ?
C38 C39 1.391(7) . ?
C38 C43 1.425(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.366(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.363(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.408(7) . ?
C43 C44 1.455(7) . ?
C44 C45 1.422(6) . ?
C45 H45 0.9500 . ?
C45 N2 1.305(6) . ?
C46 C47 1.361(6) . ?
C46 C51 1.392(6) . ?
C46 N2 1.446(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(6) . ?
C49 C50 1.384(6) . ?
C49 O5 1.386(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.374(6) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 O5 1.420(6) . ?
N1 Pt1 2.116(4) . ?
N2 Pt2 2.051(4) . ?
O1 Pt1 2.017(4) . ?
O4 Pt2 2.091(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.59(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.54(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.44(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.53(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 C2 119.2(5) . . ?
O1 C1 C2 114.3(4) . . ?
O1 C1 C10 126.5(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(6) . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 C9 120.9(5) . . ?
C9 C4 C3 118.0(6) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(6) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.9(6) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.7(6) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.5(6) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 115.5(5) . . ?
C4 C9 C10 120.4(5) . . ?
C8 C9 C10 124.1(5) . . ?
C1 C10 C9 119.1(5) . . ?
C1 C10 C11 122.5(5) . . ?
C11 C10 C9 118.4(5) . . ?
C10 C11 H11 115.9 . . ?
N1 C11 C10 128.2(5) . . ?
N1 C11 H11 115.9 . . ?
C13 C12 C17 119.3(4) . . ?
C13 C12 N1 118.5(4) . . ?
C17 C12 N1 122.2(4) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(5) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.7(5) . . ?
O2 C15 C14 123.1(5) . . ?
O2 C15 C16 117.2(4) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(5) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 120.2 . . ?
C16 C17 C12 119.7(5) . . ?
C16 C17 H17 120.2 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
C20 C19 H19 107.0 . . ?
C20 C19 Pt1 107.6(3) . . ?
C26 C19 H19 107.0 . . ?
C26 C19 C20 113.7(4) . . ?
C26 C19 Pt1 114.3(3) . . ?
Pt1 C19 H19 107.0 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.4(4) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.5(4) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22 114.1 . . ?
C21 C22 Pt1 111.7(3) . . ?
C23 C22 C21 123.8(5) . . ?
C23 C22 H22 114.1 . . ?
C23 C22 Pt1 71.3(3) . . ?
Pt1 C22 H22 114.1 . . ?
C22 C23 H23 111.2 . . ?
C22 C23 C24 130.5(5) . . ?
C22 C23 Pt1 70.0(3) . . ?
C24 C23 H23 111.2 . . ?
C24 C23 Pt1 115.8(3) . . ?
Pt1 C23 H23 111.2 . . ?
C23 C24 H24A 107.5 . . ?
C23 C24 H24B 107.5 . . ?
C23 C24 C25 119.4(4) . . ?
H24A C24 H24B 107.0 . . ?
C25 C24 H24A 107.5 . . ?
C25 C24 H24B 107.5 . . ?
C24 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
C24 C25 C26 115.9(4) . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C19 C26 H26 109.5 . . ?
C25 C26 C19 113.3(4) . . ?
C25 C26 H26 109.5 . . ?
O3 C26 C19 111.7(4) . . ?
O3 C26 C25 103.2(4) . . ?
O3 C26 H26 109.5 . . ?
C28 C27 H27 109.5 . . ?
C28 C27 C34 115.3(4) . . ?
C34 C27 H27 109.5 . . ?
O3 C27 H27 109.5 . . ?
O3 C27 C28 103.0(4) . . ?
O3 C27 C34 110.0(4) . . ?
C27 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C29 C28 C27 115.6(4) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C28 C29 H29A 107.8 . . ?
C28 C29 H29B 107.8 . . ?
H29A C29 H29B 107.2 . . ?
C30 C29 C28 117.9(4) . . ?
C30 C29 H29A 107.8 . . ?
C30 C29 H29B 107.8 . . ?
C29 C30 H30 111.5 . . ?
C29 C30 Pt2 114.9(3) . . ?
C31 C30 C29 130.0(5) . . ?
C31 C30 H30 111.5 . . ?
C31 C30 Pt2 70.4(3) . . ?
Pt2 C30 H30 111.5 . . ?
C30 C31 H31 113.3 . . ?
C30 C31 C32 126.7(4) . . ?
C30 C31 Pt2 71.5(3) . . ?
C32 C31 H31 113.3 . . ?
C32 C31 Pt2 110.9(3) . . ?
Pt2 C31 H31 113.3 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C31 C32 C33 112.2(4) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.5(4) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C27 C34 H34 107.7 . . ?
C27 C34 Pt2 112.3(3) . . ?
C33 C34 C27 113.9(4) . . ?
C33 C34 H34 107.7 . . ?
C33 C34 Pt2 107.4(3) . . ?
Pt2 C34 H34 107.7 . . ?
C44 C35 C36 119.2(5) . . ?
O4 C35 C36 115.7(4) . . ?
O4 C35 C44 125.1(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(5) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 122.1(5) . . ?
C38 C37 H37 119.0 . . ?
C39 C38 C37 120.8(5) . . ?
C39 C38 C43 120.5(5) . . ?
C43 C38 C37 118.7(5) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(5) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.4(5) . . ?
C41 C40 H40 120.8 . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.5(5) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.8(5) . . ?
C43 C42 H42 119.1 . . ?
C38 C43 C44 119.0(4) . . ?
C42 C43 C38 116.1(5) . . ?
C42 C43 C44 124.9(4) . . ?
C35 C44 C43 119.8(4) . . ?
C35 C44 C45 122.2(4) . . ?
C45 C44 C43 117.9(4) . . ?
C44 C45 H45 114.5 . . ?
N2 C45 C44 131.1(4) . . ?
N2 C45 H45 114.5 . . ?
C47 C46 C51 120.0(4) . . ?
C47 C46 N2 120.9(4) . . ?
C51 C46 N2 119.1(4) . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.3(4) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 O5 124.6(4) . . ?
C50 C49 O5 115.3(4) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.5(4) . . ?
C51 C50 H50 120.2 . . ?
C46 C51 H51 119.9 . . ?
C50 C51 C46 120.2(4) . . ?
C50 C51 H51 119.9 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O5 C52 H52A 109.5 . . ?
O5 C52 H52B 109.5 . . ?
O5 C52 H52C 109.5 . . ?
C11 N1 C12 115.3(4) . . ?
C11 N1 Pt1 124.5(3) . . ?
C12 N1 Pt1 119.9(3) . . ?
C45 N2 C46 114.2(4) . . ?
C45 N2 Pt2 123.1(3) . . ?
C46 N2 Pt2 122.6(3) . . ?
C1 O1 Pt1 129.1(3) . . ?
C15 O2 C18 116.0(4) . . ?
C26 O3 C27 116.3(4) . . ?
C35 O4 Pt2 128.1(3) . . ?
C49 O5 C52 116.3(4) . . ?
C19 Pt1 C22 81.88(19) . . ?
C19 Pt1 C23 88.4(2) . . ?
C19 Pt1 N1 175.69(17) . . ?
C22 Pt1 C23 38.72(19) . . ?
C22 Pt1 N1 100.32(17) . . ?
N1 Pt1 C23 95.66(18) . . ?
O1 Pt1 C19 88.34(17) . . ?
O1 Pt1 C22 159.94(17) . . ?
O1 Pt1 C23 158.98(18) . . ?
O1 Pt1 N1 88.43(15) . . ?
C31 Pt2 C30 38.06(18) . . ?
C34 Pt2 C30 89.27(18) . . ?
C34 Pt2 C31 81.39(18) . . ?
C34 Pt2 O4 173.07(15) . . ?
N2 Pt2 C30 161.84(17) . . ?
N2 Pt2 C31 159.64(17) . . ?
N2 Pt2 C34 97.62(16) . . ?
N2 Pt2 O4 89.09(13) . . ?
O4 Pt2 C30 84.81(15) . . ?
O4 Pt2 C31 91.72(15) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 C53 112(3) . . ?
C55 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C54 C55 H55A 109.1 . . ?
C54 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 C54 113(2) . . ?
C56 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C55 C56 H56A 109.6 . . ?
C55 C56 H56B 109.6 . . ?
C55 C56 C57 110(3) . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 H56A 109.6 . . ?
C57 C56 H56B 109.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -2.4(9) . . . . ?
C1 C10 C11 N1 0.5(9) . . . . ?
C2 C1 C10 C9 8.1(7) . . . . ?
C2 C1 C10 C11 -171.5(5) . . . . ?
C2 C1 O1 Pt1 171.2(3) . . . . ?
C2 C3 C4 C5 -176.3(6) . . . . ?
C2 C3 C4 C9 3.5(9) . . . . ?
C3 C4 C5 C6 177.6(6) . . . . ?
C3 C4 C9 C8 -177.0(5) . . . . ?
C3 C4 C9 C10 1.2(8) . . . . ?
C4 C5 C6 C7 0.4(9) . . . . ?
C4 C9 C10 C1 -7.0(8) . . . . ?
C4 C9 C10 C11 172.6(5) . . . . ?
C5 C4 C9 C8 2.8(8) . . . . ?
C5 C4 C9 C10 -179.0(5) . . . . ?
C5 C6 C7 C8 0.6(9) . . . . ?
C6 C7 C8 C9 0.2(9) . . . . ?
C7 C8 C9 C4 -1.8(8) . . . . ?
C7 C8 C9 C10 180.0(5) . . . . ?
C8 C9 C10 C1 171.1(5) . . . . ?
C8 C9 C10 C11 -9.3(8) . . . . ?
C9 C4 C5 C6 -2.2(9) . . . . ?
C9 C10 C11 N1 -179.1(5) . . . . ?
C10 C1 C2 C3 -3.6(8) . . . . ?
C10 C1 O1 Pt1 -7.8(8) . . . . ?
C10 C11 N1 C12 178.2(5) . . . . ?
C10 C11 N1 Pt1 -6.6(8) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C13 C12 C17 C16 -0.4(7) . . . . ?
C13 C12 N1 C11 90.8(6) . . . . ?
C13 C12 N1 Pt1 -84.6(5) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C13 C14 C15 O2 -179.9(5) . . . . ?
C14 C15 C16 C17 -0.7(8) . . . . ?
C14 C15 O2 C18 4.1(7) . . . . ?
C15 C16 C17 C12 0.6(8) . . . . ?
C16 C15 O2 C18 -176.4(5) . . . . ?
C17 C12 C13 C14 0.3(8) . . . . ?
C17 C12 N1 C11 -90.5(6) . . . . ?
C17 C12 N1 Pt1 94.2(5) . . . . ?
C19 C20 C21 C22 24.3(6) . . . . ?
C19 C26 O3 C27 80.7(5) . . . . ?
C20 C19 C26 C25 -56.9(5) . . . . ?
C20 C19 C26 O3 59.2(5) . . . . ?
C20 C21 C22 C23 -77.3(6) . . . . ?
C20 C21 C22 Pt1 4.2(5) . . . . ?
C21 C22 C23 C24 -3.2(9) . . . . ?
C21 C22 C23 Pt1 104.1(5) . . . . ?
C22 C23 C24 C25 31.8(8) . . . . ?
C23 C24 C25 C26 53.2(7) . . . . ?
C24 C25 C26 C19 -58.7(6) . . . . ?
C24 C25 C26 O3 -179.7(4) . . . . ?
C25 C26 O3 C27 -157.2(4) . . . . ?
C26 C19 C20 C21 85.6(5) . . . . ?
C27 C28 C29 C30 55.1(6) . . . . ?
C28 C27 C34 C33 -55.9(5) . . . . ?
C28 C27 C34 Pt2 66.5(5) . . . . ?
C28 C27 O3 C26 -147.3(4) . . . . ?
C28 C29 C30 C31 29.3(7) . . . . ?
C28 C29 C30 Pt2 -55.4(6) . . . . ?
C29 C30 C31 C32 -3.8(8) . . . . ?
C29 C30 C31 Pt2 -106.6(5) . . . . ?
C30 C31 C32 C33 -76.7(6) . . . . ?
C31 C32 C33 C34 24.0(6) . . . . ?
C32 C33 C34 C27 82.6(5) . . . . ?
C32 C33 C34 Pt2 -42.5(4) . . . . ?
C34 C27 C28 C29 -60.5(6) . . . . ?
C34 C27 O3 C26 89.3(5) . . . . ?
C35 C36 C37 C38 2.2(9) . . . . ?
C35 C44 C45 N2 7.0(8) . . . . ?
C36 C35 C44 C43 -5.7(7) . . . . ?
C36 C35 C44 C45 171.0(5) . . . . ?
C36 C35 O4 Pt2 178.1(3) . . . . ?
C36 C37 C38 C39 177.5(6) . . . . ?
C36 C37 C38 C43 -3.1(9) . . . . ?
C37 C38 C39 C40 -179.6(6) . . . . ?
C37 C38 C43 C42 177.9(5) . . . . ?
C37 C38 C43 C44 -0.4(8) . . . . ?
C38 C39 C40 C41 0.5(9) . . . . ?
C38 C43 C44 C35 4.8(7) . . . . ?
C38 C43 C44 C45 -172.1(4) . . . . ?
C39 C38 C43 C42 -2.7(8) . . . . ?
C39 C38 C43 C44 179.0(5) . . . . ?
C39 C40 C41 C42 -0.1(10) . . . . ?
C40 C41 C42 C43 -1.7(10) . . . . ?
C41 C42 C43 C38 3.1(8) . . . . ?
C41 C42 C43 C44 -178.7(5) . . . . ?
C42 C43 C44 C35 -173.4(5) . . . . ?
C42 C43 C44 C45 9.7(8) . . . . ?
C43 C38 C39 C40 1.0(9) . . . . ?
C43 C44 C45 N2 -176.2(5) . . . . ?
C44 C35 C36 C37 2.2(8) . . . . ?
C44 C35 O4 Pt2 -4.5(7) . . . . ?
C44 C45 N2 C46 -179.8(5) . . . . ?
C44 C45 N2 Pt2 3.5(7) . . . . ?
C46 C47 C48 C49 -0.4(8) . . . . ?
C47 C46 C51 C50 0.3(7) . . . . ?
C47 C46 N2 C45 118.5(5) . . . . ?
C47 C46 N2 Pt2 -64.8(6) . . . . ?
C47 C48 C49 C50 1.5(8) . . . . ?
C47 C48 C49 O5 -178.5(5) . . . . ?
C48 C49 C50 C51 -1.6(8) . . . . ?
C48 C49 O5 C52 6.7(8) . . . . ?
C49 C50 C51 C46 0.7(8) . . . . ?
C50 C49 O5 C52 -173.3(5) . . . . ?
C51 C46 C47 C48 -0.5(8) . . . . ?
C51 C46 N2 C45 -60.9(6) . . . . ?
C51 C46 N2 Pt2 115.7(4) . . . . ?
N1 C12 C13 C14 179.1(5) . . . . ?
N1 C12 C17 C16 -179.2(4) . . . . ?
N2 C46 C47 C48 -179.9(4) . . . . ?
N2 C46 C51 C50 179.8(4) . . . . ?
O1 C1 C2 C3 177.4(5) . . . . ?
O1 C1 C10 C9 -173.0(5) . . . . ?
O1 C1 C10 C11 7.4(8) . . . . ?
O2 C15 C16 C17 179.7(4) . . . . ?
O3 C27 C28 C29 179.7(4) . . . . ?
O3 C27 C34 C33 60.0(5) . . . . ?
O3 C27 C34 Pt2 -177.6(3) . . . . ?
O4 C35 C36 C37 179.8(5) . . . . ?
O4 C35 C44 C43 177.0(5) . . . . ?
O4 C35 C44 C45 -6.4(8) . . . . ?
O5 C49 C50 C51 178.3(5) . . . . ?
Pt1 C19 C20 C21 -42.0(5) . . . . ?
Pt1 C19 C26 C25 67.1(5) . . . . ?
Pt1 C19 C26 O3 -176.8(3) . . . . ?
Pt1 C22 C23 C24 -107.3(5) . . . . ?
Pt1 C23 C24 C25 -53.2(6) . . . . ?
Pt2 C30 C31 C32 102.8(4) . . . . ?
Pt2 C31 C32 C33 5.4(5) . . . . ?
C53 C54 C55 C56 -175(3) . . . . ?
C54 C55 C56 C57 171(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.731 0.500 0.500 273.6 1.3 ?

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 3 5 0.0787 0.0008 2.9890 5.0056 0.0143 -0.0801 -0.1991
1 -3 -5 0.0447 0.9995 -2.9926 -4.9997 -0.0075 -0.0059 0.2504
-5 -4 -4 0.1660 -5.0041 -3.9728 -4.0354 0.0070 0.5105 -0.0595
5 4 4 0.1660 5.0041 3.9728 4.0354 -0.0070 -0.5105 0.0595
0 1 -1 0.0246 0.0017 1.0018 -0.9994 -0.0557 -0.0002 0.0023
0 -1 1 0.0246 -0.0017 -1.0018 0.9994 0.0557 0.0002 -0.0023
2 -15 -21 0.0557 1.9946 -14.9604 -21.0144 0.0329 0.1888 0.9951
-2 15 21 0.0489 -1.9946 14.9604 21.0144 -0.0329 -0.1888 -0.9951
4 -13 19 0.0805 3.9753 -13.0503 19.0179 0.8882 -0.4007 0.0210
1 -5 -27 0.0565 1.0094 -4.9468 -27.0120 -0.4406 0.2328 0.8636
-4 13 -19 0.0870 -3.9753 13.0503 -19.0179 -0.8882 0.4007 -0.0210
-1 22 11 0.0464 -0.9804 21.9756 11.0232 -0.4842 -0.2467 -0.8507
-5 -20 11 0.0854 -5.0313 -19.9997 10.9540 0.8761 0.5242 -0.0701
-2 -24 0 0.0806 -2.0290 -23.9870 -0.0379 0.7793 0.4159 0.4607

_olex2_date_sample_data_collection 2014-04-23
_olex2_date_sample_submission    1396911600
_olex2_exptl_crystal_mounting_method 'oil on loop'
_olex2_submission_special_instructions 'No special instructions were received'
