# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dan7095
_database_code_depnum_ccdc_archive 'CCDC 1416852'
_audit_update_record             
;
2015-12-22 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H29 F2 N4 P Pt'
_chemical_formula_weight         769.68

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2152(2)
_cell_length_b                   10.8813(2)
_cell_length_c                   15.7154(2)
_cell_angle_alpha                96.1050(10)
_cell_angle_beta                 104.3560(10)
_cell_angle_gamma                104.287(2)
_cell_volume                     1613.63(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4334
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    4.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_T_max  0.8784
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15571
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         28.31
_reflns_number_total             7889
_reflns_number_gt                7212
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 A disordered THF molecule was found in the asymmetrical unit and could
 not be satisfactorily refined. The program SQUEEZE (A. L. Spek J. Appl. 
 Cryst., 2003, 36, 7-13) was therefore used to remove mathematically the 
 effect of the solvent. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 167 17 ' '

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0204P)²+9.8200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7889
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.63706(2) 0.459832(18) 0.307282(13) 0.03046(7) Uani 1 1 d . . .
P1 P 0.72540(14) 0.29854(12) 0.27212(9) 0.0302(3) Uani 1 1 d . . .
N1 N 0.7524(5) 0.6160(4) 0.2663(3) 0.0335(9) Uani 1 1 d . . .
N2 N 0.8625(5) 0.6456(5) 0.2320(3) 0.0385(10) Uani 1 1 d . . .
C3 C 0.8779(6) 0.7690(6) 0.2232(4) 0.0398(12) Uani 1 1 d . . .
N4 N 0.7839(5) 0.8225(4) 0.2506(3) 0.0373(10) Uani 1 1 d . . .
C5 C 0.7077(6) 0.7227(5) 0.2766(4) 0.0338(11) Uani 1 1 d . . .
C6 C 0.5893(6) 0.7144(5) 0.3135(4) 0.0368(11) Uani 1 1 d . . .
N7 N 0.5433(5) 0.5978(4) 0.3347(3) 0.0329(9) Uani 1 1 d . . .
C8 C 0.5229(6) 0.8082(6) 0.3275(4) 0.0435(13) Uani 1 1 d . . .
H8 H 0.5533 0.8902 0.3132 0.052 Uiso 1 1 calc R . .
C9 C 0.4109(7) 0.7777(6) 0.3629(5) 0.0507(15) Uani 1 1 d . . .
H9 H 0.3634 0.8395 0.3720 0.061 Uiso 1 1 calc R . .
C10 C 0.3670(6) 0.6586(6) 0.3854(4) 0.0434(13) Uani 1 1 d . . .
H10 H 0.2918 0.6399 0.4108 0.052 Uiso 1 1 calc R . .
C11 C 0.4359(5) 0.5652(5) 0.3699(4) 0.0344(11) Uani 1 1 d . . .
C12 C 0.4088(6) 0.4324(5) 0.3874(4) 0.0370(11) Uani 1 1 d . . .
C13 C 0.3070(6) 0.3761(6) 0.4267(4) 0.0405(12) Uani 1 1 d . . .
C14 C 0.2853(6) 0.2521(6) 0.4446(4) 0.0434(13) Uani 1 1 d . . .
H14 H 0.2149 0.2158 0.4708 0.052 Uiso 1 1 calc R . .
C15 C 0.3723(6) 0.1858(6) 0.4219(4) 0.0429(13) Uani 1 1 d . . .
C16 C 0.4761(6) 0.2340(6) 0.3818(4) 0.0399(12) Uani 1 1 d . . .
H16 H 0.5324 0.1832 0.3672 0.048 Uiso 1 1 calc R . .
C17 C 0.4959(6) 0.3592(5) 0.3633(4) 0.0360(11) Uani 1 1 d . . .
C18 C 0.9906(7) 0.8440(6) 0.1857(4) 0.0432(13) Uani 1 1 d . . .
C19 C 1.0772(9) 0.9660(8) 0.2512(6) 0.079(3) Uani 1 1 d . . .
H19A H 1.1454 1.0161 0.2257 0.118 Uiso 1 1 calc R . .
H19B H 1.1262 0.9440 0.3061 0.118 Uiso 1 1 calc R . .
H19C H 1.0157 1.0162 0.2638 0.118 Uiso 1 1 calc R . .
C31 C 0.5920(6) 0.1613(5) 0.1966(4) 0.0371(11) Uani 1 1 d . . .
C32 C 0.4524(7) 0.1648(7) 0.1665(4) 0.0474(14) Uani 1 1 d . . .
H32 H 0.4266 0.2375 0.1863 0.057 Uiso 1 1 calc R . .
C33 C 0.3522(8) 0.0613(8) 0.1075(5) 0.063(2) Uani 1 1 d . . .
H33 H 0.2586 0.0644 0.0875 0.076 Uiso 1 1 calc R . .
C34 C 0.3875(9) -0.0456(8) 0.0781(4) 0.068(2) Uani 1 1 d . . .
H34 H 0.3180 -0.1156 0.0385 0.081 Uiso 1 1 calc R . .
C35 C 0.5248(10) -0.0511(7) 0.1062(5) 0.065(2) Uani 1 1 d . . .
H35 H 0.5485 -0.1251 0.0866 0.079 Uiso 1 1 calc R . .
C36 C 0.6280(7) 0.0535(6) 0.1639(4) 0.0458(14) Uani 1 1 d . . .
H36 H 0.7223 0.0515 0.1808 0.055 Uiso 1 1 calc R . .
C41 C 0.8094(6) 0.2455(5) 0.3727(4) 0.0340(11) Uani 1 1 d . . .
C42 C 0.8161(6) 0.1200(6) 0.3766(4) 0.0423(13) Uani 1 1 d . . .
H42 H 0.7767 0.0563 0.3248 0.051 Uiso 1 1 calc R . .
C43 C 0.8804(8) 0.0886(7) 0.4561(5) 0.0538(16) Uani 1 1 d . . .
H43 H 0.8840 0.0035 0.4582 0.065 Uiso 1 1 calc R . .
C44 C 0.9390(7) 0.1802(7) 0.5321(4) 0.0501(15) Uani 1 1 d . . .
H44 H 0.9811 0.1574 0.5861 0.060 Uiso 1 1 calc R . .
C45 C 0.9364(7) 0.3054(7) 0.5295(4) 0.0480(14) Uani 1 1 d . . .
H45 H 0.9792 0.3690 0.5811 0.058 Uiso 1 1 calc R . .
C46 C 0.8699(6) 0.3372(6) 0.4499(4) 0.0408(12) Uani 1 1 d . . .
H46 H 0.8660 0.4223 0.4485 0.049 Uiso 1 1 calc R . .
C51 C 0.8581(6) 0.3289(5) 0.2123(4) 0.0380(12) Uani 1 1 d . . .
C52 C 0.8210(8) 0.3604(7) 0.1276(4) 0.0545(17) Uani 1 1 d . . .
H52 H 0.7305 0.3694 0.1042 0.065 Uiso 1 1 calc R . .
C53 C 0.9153(9) 0.3782(8) 0.0781(5) 0.0628(19) Uani 1 1 d . . .
H53 H 0.8879 0.3964 0.0203 0.075 Uiso 1 1 calc R . .
C54 C 1.0469(9) 0.3698(9) 0.1118(5) 0.071(2) Uani 1 1 d . . .
H54 H 1.1110 0.3839 0.0776 0.086 Uiso 1 1 calc R . .
C55 C 1.0894(8) 0.3406(11) 0.1964(6) 0.082(3) Uani 1 1 d . . .
H55 H 1.1813 0.3347 0.2196 0.099 Uiso 1 1 calc R . .
C56 C 0.9928(7) 0.3200(8) 0.2461(5) 0.0604(19) Uani 1 1 d . . .
H56 H 1.0200 0.2999 0.3034 0.073 Uiso 1 1 calc R . .
F13 F 0.2225(4) 0.4434(4) 0.4497(3) 0.0527(9) Uani 1 1 d . . .
F15 F 0.3573(4) 0.0644(4) 0.4400(3) 0.0561(10) Uani 1 1 d . . .
C21 C 0.9197(9) 0.8759(9) 0.0975(5) 0.073(2) Uani 1 1 d . . .
H21A H 0.8611 0.9309 0.1072 0.110 Uiso 1 1 calc R . .
H21B H 0.8616 0.7969 0.0569 0.110 Uiso 1 1 calc R . .
H21C H 0.9909 0.9204 0.0717 0.110 Uiso 1 1 calc R . .
C20 C 1.0864(9) 0.7604(9) 0.1691(7) 0.080(3) Uani 1 1 d . . .
H20A H 1.1591 0.8087 0.1461 0.120 Uiso 1 1 calc R . .
H20B H 1.0306 0.6831 0.1260 0.120 Uiso 1 1 calc R . .
H20C H 1.1298 0.7365 0.2247 0.120 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C17 2.027(5) . ?
Pt1 N7 2.033(4) . ?
Pt1 N1 2.076(4) . ?
Pt1 P1 2.2411(13) . ?
P1 C51 1.819(6) . ?
P1 C31 1.820(6) . ?
P1 C41 1.825(5) . ?
N1 N2 1.348(6) . ?
N1 C5 1.358(6) . ?
N2 C3 1.340(7) . ?
C3 N4 1.368(8) . ?
C3 C18 1.520(8) . ?
N4 C5 1.336(7) . ?
C5 C6 1.454(8) . ?
C6 N7 1.347(7) . ?
C6 C8 1.385(8) . ?
N7 C11 1.337(7) . ?
C8 C9 1.378(9) . ?
C8 H8 0.9400 . ?
C9 C10 1.376(9) . ?
C9 H9 0.9400 . ?
C10 C11 1.404(8) . ?
C10 H10 0.9400 . ?
C11 C12 1.472(8) . ?
C12 C13 1.387(8) . ?
C12 C17 1.422(8) . ?
C13 F13 1.350(7) . ?
C13 C14 1.383(8) . ?
C14 C15 1.363(9) . ?
C14 H14 0.9400 . ?
C15 F15 1.362(7) . ?
C15 C16 1.387(8) . ?
C16 C17 1.400(8) . ?
C16 H16 0.9400 . ?
C18 C19 1.511(10) . ?
C18 C21 1.516(9) . ?
C18 C20 1.539(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C31 C36 1.398(8) . ?
C31 C32 1.399(9) . ?
C32 C33 1.383(9) . ?
C32 H32 0.9400 . ?
C33 C34 1.369(12) . ?
C33 H33 0.9400 . ?
C34 C35 1.380(12) . ?
C34 H34 0.9400 . ?
C35 C36 1.394(9) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C41 C46 1.384(8) . ?
C41 C42 1.392(8) . ?
C42 C43 1.380(8) . ?
C42 H42 0.9400 . ?
C43 C44 1.369(10) . ?
C43 H43 0.9400 . ?
C44 C45 1.373(9) . ?
C44 H44 0.9400 . ?
C45 C46 1.390(8) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C51 C56 1.378(9) . ?
C51 C52 1.394(8) . ?
C52 C53 1.372(9) . ?
C52 H52 0.9400 . ?
C53 C54 1.347(12) . ?
C53 H53 0.9400 . ?
C54 C55 1.388(12) . ?
C54 H54 0.9400 . ?
C55 C56 1.394(10) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?

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
C17 Pt1 N7 80.7(2) . . ?
C17 Pt1 N1 158.9(2) . . ?
N7 Pt1 N1 78.30(17) . . ?
C17 Pt1 P1 96.84(16) . . ?
N7 Pt1 P1 176.01(13) . . ?
N1 Pt1 P1 104.24(13) . . ?
C51 P1 C31 101.2(3) . . ?
C51 P1 C41 104.5(3) . . ?
C31 P1 C41 109.3(2) . . ?
C51 P1 Pt1 118.05(19) . . ?
C31 P1 Pt1 112.5(2) . . ?
C41 P1 Pt1 110.59(18) . . ?
N2 N1 C5 107.7(4) . . ?
N2 N1 Pt1 138.9(3) . . ?
C5 N1 Pt1 113.3(3) . . ?
C3 N2 N1 104.1(5) . . ?
N2 C3 N4 114.6(5) . . ?
N2 C3 C18 122.8(6) . . ?
N4 C3 C18 122.6(5) . . ?
C5 N4 C3 101.1(5) . . ?
N4 C5 N1 112.4(5) . . ?
N4 C5 C6 129.7(5) . . ?
N1 C5 C6 117.8(5) . . ?
N7 C6 C8 119.7(5) . . ?
N7 C6 C5 112.1(5) . . ?
C8 C6 C5 128.3(5) . . ?
C11 N7 C6 124.0(5) . . ?
C11 N7 Pt1 117.5(3) . . ?
C6 N7 Pt1 118.4(4) . . ?
C9 C8 C6 118.0(6) . . ?
C9 C8 H8 121.0 . . ?
C6 C8 H8 121.0 . . ?
C10 C9 C8 121.4(6) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 119.3(5) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N7 C11 C10 117.7(5) . . ?
N7 C11 C12 112.7(5) . . ?
C10 C11 C12 129.6(5) . . ?
C13 C12 C17 118.7(5) . . ?
C13 C12 C11 124.5(5) . . ?
C17 C12 C11 116.8(5) . . ?
F13 C13 C14 116.4(5) . . ?
F13 C13 C12 119.8(5) . . ?
C14 C13 C12 123.7(6) . . ?
C15 C14 C13 115.8(5) . . ?
C15 C14 H14 122.1 . . ?
C13 C14 H14 122.1 . . ?
F15 C15 C14 118.1(5) . . ?
F15 C15 C16 117.5(6) . . ?
C14 C15 C16 124.4(5) . . ?
C15 C16 C17 119.1(6) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C12 118.2(5) . . ?
C16 C17 Pt1 129.6(4) . . ?
C12 C17 Pt1 112.1(4) . . ?
C19 C18 C21 110.4(7) . . ?
C19 C18 C3 109.6(5) . . ?
C21 C18 C3 108.9(5) . . ?
C19 C18 C20 109.8(7) . . ?
C21 C18 C20 108.6(7) . . ?
C3 C18 C20 109.5(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C36 C31 C32 118.7(6) . . ?
C36 C31 P1 120.9(5) . . ?
C32 C31 P1 120.3(5) . . ?
C33 C32 C31 120.0(7) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.9(8) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.2(7) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 119.8(7) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.3(7) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C46 C41 C42 118.3(5) . . ?
C46 C41 P1 117.3(4) . . ?
C42 C41 P1 124.4(4) . . ?
C43 C42 C41 120.2(6) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.7(6) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.1(6) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 119.4(6) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 121.1(6) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C56 C51 C52 118.5(6) . . ?
C56 C51 P1 123.1(5) . . ?
C52 C51 P1 118.4(5) . . ?
C53 C52 C51 120.6(7) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 120.5(7) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 121.0(7) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C54 C55 C56 118.6(8) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
C51 C56 C55 120.8(7) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C17 Pt1 P1 C51 177.1(3) . . . . ?
N7 Pt1 P1 C51 124.8(18) . . . . ?
N1 Pt1 P1 C51 -4.4(3) . . . . ?
C17 Pt1 P1 C31 59.9(2) . . . . ?
N7 Pt1 P1 C31 7.5(18) . . . . ?
N1 Pt1 P1 C31 -121.6(2) . . . . ?
C17 Pt1 P1 C41 -62.6(2) . . . . ?
N7 Pt1 P1 C41 -115.0(18) . . . . ?
N1 Pt1 P1 C41 115.9(2) . . . . ?
C17 Pt1 N1 N2 170.9(6) . . . . ?
N7 Pt1 N1 N2 178.3(6) . . . . ?
P1 Pt1 N1 N2 -4.8(6) . . . . ?
C17 Pt1 N1 C5 -8.5(8) . . . . ?
N7 Pt1 N1 C5 -1.0(4) . . . . ?
P1 Pt1 N1 C5 175.8(3) . . . . ?
C5 N1 N2 C3 -0.2(6) . . . . ?
Pt1 N1 N2 C3 -179.6(4) . . . . ?
N1 N2 C3 N4 0.5(6) . . . . ?
N1 N2 C3 C18 -179.6(5) . . . . ?
N2 C3 N4 C5 -0.5(6) . . . . ?
C18 C3 N4 C5 179.5(5) . . . . ?
C3 N4 C5 N1 0.3(6) . . . . ?
C3 N4 C5 C6 179.7(6) . . . . ?
N2 N1 C5 N4 -0.1(6) . . . . ?
Pt1 N1 C5 N4 179.5(4) . . . . ?
N2 N1 C5 C6 -179.6(5) . . . . ?
Pt1 N1 C5 C6 0.0(6) . . . . ?
N4 C5 C6 N7 -177.7(5) . . . . ?
N1 C5 C6 N7 1.6(7) . . . . ?
N4 C5 C6 C8 2.9(10) . . . . ?
N1 C5 C6 C8 -177.8(6) . . . . ?
C8 C6 N7 C11 -0.7(8) . . . . ?
C5 C6 N7 C11 179.9(5) . . . . ?
C8 C6 N7 Pt1 176.9(4) . . . . ?
C5 C6 N7 Pt1 -2.6(6) . . . . ?
C17 Pt1 N7 C11 -2.9(4) . . . . ?
N1 Pt1 N7 C11 179.8(4) . . . . ?
P1 Pt1 N7 C11 50(2) . . . . ?
C17 Pt1 N7 C6 179.4(4) . . . . ?
N1 Pt1 N7 C6 2.1(4) . . . . ?
P1 Pt1 N7 C6 -127.8(17) . . . . ?
N7 C6 C8 C9 0.0(9) . . . . ?
C5 C6 C8 C9 179.4(6) . . . . ?
C6 C8 C9 C10 1.0(10) . . . . ?
C8 C9 C10 C11 -1.5(10) . . . . ?
C6 N7 C11 C10 0.2(8) . . . . ?
Pt1 N7 C11 C10 -177.3(4) . . . . ?
C6 N7 C11 C12 -179.4(5) . . . . ?
Pt1 N7 C11 C12 3.1(6) . . . . ?
C9 C10 C11 N7 0.8(9) . . . . ?
C9 C10 C11 C12 -179.6(6) . . . . ?
N7 C11 C12 C13 177.5(5) . . . . ?
C10 C11 C12 C13 -2.0(10) . . . . ?
N7 C11 C12 C17 -1.2(7) . . . . ?
C10 C11 C12 C17 179.2(6) . . . . ?
C17 C12 C13 F13 -179.7(5) . . . . ?
C11 C12 C13 F13 1.6(9) . . . . ?
C17 C12 C13 C14 0.4(9) . . . . ?
C11 C12 C13 C14 -178.3(6) . . . . ?
F13 C13 C14 C15 -179.3(5) . . . . ?
C12 C13 C14 C15 0.6(9) . . . . ?
C13 C14 C15 F15 178.5(5) . . . . ?
C13 C14 C15 C16 -1.1(9) . . . . ?
F15 C15 C16 C17 -179.1(5) . . . . ?
C14 C15 C16 C17 0.6(9) . . . . ?
C15 C16 C17 C12 0.5(8) . . . . ?
C15 C16 C17 Pt1 179.3(4) . . . . ?
C13 C12 C17 C16 -1.0(8) . . . . ?
C11 C12 C17 C16 177.9(5) . . . . ?
C13 C12 C17 Pt1 -179.9(4) . . . . ?
C11 C12 C17 Pt1 -1.1(6) . . . . ?
N7 Pt1 C17 C16 -176.8(6) . . . . ?
N1 Pt1 C17 C16 -169.4(5) . . . . ?
P1 Pt1 C17 C16 6.4(5) . . . . ?
N7 Pt1 C17 C12 2.0(4) . . . . ?
N1 Pt1 C17 C12 9.4(8) . . . . ?
P1 Pt1 C17 C12 -174.8(4) . . . . ?
N2 C3 C18 C19 -125.4(7) . . . . ?
N4 C3 C18 C19 54.5(8) . . . . ?
N2 C3 C18 C21 113.7(7) . . . . ?
N4 C3 C18 C21 -66.3(8) . . . . ?
N2 C3 C18 C20 -4.9(9) . . . . ?
N4 C3 C18 C20 175.1(6) . . . . ?
C51 P1 C31 C36 50.2(5) . . . . ?
C41 P1 C31 C36 -59.7(5) . . . . ?
Pt1 P1 C31 C36 177.1(4) . . . . ?
C51 P1 C31 C32 -126.4(5) . . . . ?
C41 P1 C31 C32 123.7(5) . . . . ?
Pt1 P1 C31 C32 0.5(5) . . . . ?
C36 C31 C32 C33 1.9(9) . . . . ?
P1 C31 C32 C33 178.6(5) . . . . ?
C31 C32 C33 C34 0.2(10) . . . . ?
C32 C33 C34 C35 -0.7(11) . . . . ?
C33 C34 C35 C36 -0.9(11) . . . . ?
C34 C35 C36 C31 3.0(10) . . . . ?
C32 C31 C36 C35 -3.5(9) . . . . ?
P1 C31 C36 C35 179.8(5) . . . . ?
C51 P1 C41 C46 97.3(5) . . . . ?
C31 P1 C41 C46 -155.1(4) . . . . ?
Pt1 P1 C41 C46 -30.8(5) . . . . ?
C51 P1 C41 C42 -82.8(5) . . . . ?
C31 P1 C41 C42 24.8(6) . . . . ?
Pt1 P1 C41 C42 149.1(4) . . . . ?
C46 C41 C42 C43 0.7(9) . . . . ?
P1 C41 C42 C43 -179.1(5) . . . . ?
C41 C42 C43 C44 -0.3(10) . . . . ?
C42 C43 C44 C45 -1.1(11) . . . . ?
C43 C44 C45 C46 2.0(10) . . . . ?
C42 C41 C46 C45 0.3(9) . . . . ?
P1 C41 C46 C45 -179.9(5) . . . . ?
C44 C45 C46 C41 -1.7(10) . . . . ?
C31 P1 C51 C56 -117.9(6) . . . . ?
C41 P1 C51 C56 -4.4(6) . . . . ?
Pt1 P1 C51 C56 119.0(6) . . . . ?
C31 P1 C51 C52 60.9(6) . . . . ?
C41 P1 C51 C52 174.4(5) . . . . ?
Pt1 P1 C51 C52 -62.2(5) . . . . ?
C56 C51 C52 C53 1.9(11) . . . . ?
P1 C51 C52 C53 -176.9(6) . . . . ?
C51 C52 C53 C54 -2.2(13) . . . . ?
C52 C53 C54 C55 1.3(14) . . . . ?
C53 C54 C55 C56 -0.1(15) . . . . ?
C52 C51 C56 C55 -0.7(12) . . . . ?
P1 C51 C56 C55 178.1(7) . . . . ?
C54 C55 C56 C51 -0.2(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.795
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.142
####################################################################### 
# 
# 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_dan7469
_database_code_depnum_ccdc_archive 'CCDC 1416853'
_audit_update_record             
;
2015-12-22 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H37 F2 N5 O Pt'
_chemical_formula_weight         728.75

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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   21.2263(2)
_cell_length_b                   18.3170(3)
_cell_length_c                   16.6102(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.0600(10)
_cell_angle_gamma                90.00
_cell_volume                     6026.71(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6646
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2896
_exptl_absorpt_coefficient_mu    4.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5021
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19723
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.12
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6061
_reflns_number_gt                5098
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One n-pentyl group and one THF solvent molecule are disordered over two 
 positions. Several restraints (SADI, SAME, ISOR and SIMU) were used in 
 order to improve refinement stability.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0295P)²+31.7447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6061
_refine_ls_number_parameters     458
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.025566(9) 0.598080(11) 0.161348(11) 0.04662(8) Uani 1 1 d . . .
N1 N -0.0684(2) 0.5788(2) 0.0683(3) 0.0482(10) Uani 1 1 d . . .
N2 N -0.1087(2) 0.5219(2) 0.0265(3) 0.0522(10) Uani 1 1 d . . .
C3 C -0.1641(3) 0.5550(3) -0.0284(3) 0.0525(12) Uani 1 1 d . . .
N4 N -0.1627(2) 0.6288(3) -0.0243(3) 0.0527(10) Uani 1 1 d . . .
C5 C -0.1021(2) 0.6406(3) 0.0364(3) 0.0485(11) Uani 1 1 d . . .
C6 C -0.0695(2) 0.7094(3) 0.0711(3) 0.0489(11) Uani 1 1 d . . .
N7 N -0.0066(2) 0.6992(2) 0.1313(3) 0.0486(9) Uani 1 1 d . . .
C8 C -0.0938(3) 0.7790(3) 0.0497(4) 0.0595(14) Uani 1 1 d . . .
H8 H -0.1369 0.7868 0.0078 0.071 Uiso 1 1 calc R . .
C9 C -0.0537(3) 0.8375(3) 0.0909(4) 0.0652(15) Uani 1 1 d . . .
H9 H -0.0698 0.8854 0.0772 0.078 Uiso 1 1 calc R . .
C10 C 0.0100(3) 0.8258(3) 0.1520(4) 0.0592(14) Uani 1 1 d . . .
H10 H 0.0372 0.8656 0.1793 0.071 Uiso 1 1 calc R . .
C11 C 0.0335(3) 0.7546(3) 0.1729(3) 0.0533(12) Uani 1 1 d . . .
C12 C 0.0984(3) 0.7281(3) 0.2345(3) 0.0549(13) Uani 1 1 d . . .
F13 F 0.14115(18) 0.84603(19) 0.2815(2) 0.0768(10) Uani 1 1 d . . .
C13 C 0.1503(3) 0.7722(3) 0.2857(4) 0.0605(14) Uani 1 1 d . . .
C14 C 0.2106(3) 0.7462(4) 0.3414(4) 0.0667(16) Uani 1 1 d . . .
H14 H 0.2448 0.7774 0.3759 0.080 Uiso 1 1 calc R . .
F15 F 0.27749(16) 0.6433(2) 0.3979(2) 0.0826(11) Uani 1 1 d . . .
C15 C 0.2179(3) 0.6722(4) 0.3440(4) 0.0638(15) Uani 1 1 d . . .
C16 C 0.1691(3) 0.6242(3) 0.2954(3) 0.0570(13) Uani 1 1 d . . .
H16 H 0.1775 0.5737 0.2997 0.068 Uiso 1 1 calc R . .
C17 C 0.1075(2) 0.6507(3) 0.2401(3) 0.0496(11) Uani 1 1 d . . .
C18 C -0.2228(3) 0.5125(3) -0.0904(4) 0.0575(13) Uani 1 1 d . . .
C19 C -0.2331(3) 0.5371(4) -0.1822(4) 0.0699(16) Uani 1 1 d . . .
H19A H -0.2399 0.5895 -0.1867 0.105 Uiso 1 1 calc R . .
H19B H -0.2724 0.5128 -0.2225 0.105 Uiso 1 1 calc R . .
H19C H -0.1936 0.5246 -0.1956 0.105 Uiso 1 1 calc R . .
C20 C -0.2863(3) 0.5300(4) -0.0703(4) 0.0741(17) Uani 1 1 d . . .
H20A H -0.2802 0.5134 -0.0125 0.111 Uiso 1 1 calc R . .
H20B H -0.3249 0.5054 -0.1116 0.111 Uiso 1 1 calc R . .
H20C H -0.2941 0.5823 -0.0741 0.111 Uiso 1 1 calc R . .
C21 C -0.2068(3) 0.4313(4) -0.0820(5) 0.085(2) Uani 1 1 d . . .
H21A H -0.1666 0.4222 -0.0954 0.127 Uiso 1 1 calc R . .
H21B H -0.2444 0.4044 -0.1219 0.127 Uiso 1 1 calc R . .
H21C H -0.1991 0.4156 -0.0235 0.127 Uiso 1 1 calc R . .
N21 N 0.0542(2) 0.4924(3) 0.1887(3) 0.0511(10) Uani 1 1 d . . .
C22 C 0.0838(3) 0.4667(3) 0.2703(3) 0.0554(13) Uani 1 1 d . . .
H22 H 0.0952 0.5001 0.3162 0.066 Uiso 1 1 calc R . .
C23 C 0.0976(3) 0.3953(3) 0.2885(4) 0.0676(16) Uani 1 1 d . A .
H23 H 0.1171 0.3803 0.3463 0.081 Uiso 1 1 calc R . .
C25 C 0.0530(3) 0.3694(3) 0.1391(4) 0.0672(16) Uani 1 1 d . A .
H25 H 0.0419 0.3368 0.0924 0.081 Uiso 1 1 calc R . .
C26 C 0.0391(3) 0.4425(3) 0.1244(3) 0.0585(13) Uani 1 1 d . . .
H26 H 0.0181 0.4586 0.0672 0.070 Uiso 1 1 calc R . .
C24 C 0.0836(4) 0.3437(3) 0.2232(4) 0.079(2) Uani 1 1 d D . .
C27 C 0.1152(6) 0.2675(5) 0.2477(8) 0.071(3) Uani 0.575(12) 1 d PDU A 1
H27A H 0.1622 0.2689 0.2508 0.085 Uiso 0.575(12) 1 calc PR A 1
H27B H 0.1153 0.2543 0.3049 0.085 Uiso 0.575(12) 1 calc PR A 1
C28 C 0.0772(7) 0.2102(6) 0.1834(8) 0.084(4) Uani 0.575(12) 1 d PDU A 1
H28A H 0.0874 0.2162 0.1307 0.101 Uiso 0.575(12) 1 calc PR A 1
H28B H 0.0287 0.2183 0.1682 0.101 Uiso 0.575(12) 1 calc PR A 1
C29 C 0.0938(10) 0.1325(8) 0.2156(13) 0.114(6) Uani 0.575(12) 1 d PDU A 1
H29A H 0.1024 0.1324 0.2776 0.137 Uiso 0.575(12) 1 calc PR A 1
H29B H 0.1361 0.1188 0.2084 0.137 Uiso 0.575(12) 1 calc PR A 1
C30 C 0.0415(18) 0.0727(18) 0.174(2) 0.29(2) Uani 0.575(12) 1 d PDU A 1
H30A H 0.0397 0.0369 0.2167 0.344 Uiso 0.575(12) 1 calc PR A 1
H30B H -0.0035 0.0938 0.1455 0.344 Uiso 0.575(12) 1 calc PR A 1
C31 C 0.066(2) 0.038(2) 0.109(2) 0.266(19) Uani 0.575(12) 1 d PDU A 1
H31A H 0.0376 0.0530 0.0511 0.399 Uiso 0.575(12) 1 calc PR A 1
H31B H 0.0645 -0.0147 0.1133 0.399 Uiso 0.575(12) 1 calc PR A 1
H31C H 0.1123 0.0531 0.1196 0.399 Uiso 0.575(12) 1 calc PR A 1
C27A C 0.0729(10) 0.2619(7) 0.2353(12) 0.078(5) Uani 0.425(12) 1 d PDU A 2
H27C H 0.0783 0.2515 0.2953 0.094 Uiso 0.425(12) 1 calc PR A 2
H27D H 0.0276 0.2466 0.1977 0.094 Uiso 0.425(12) 1 calc PR A 2
C28A C 0.1261(10) 0.2229(8) 0.2113(14) 0.094(6) Uani 0.425(12) 1 d PDU A 2
H28C H 0.1708 0.2385 0.2505 0.113 Uiso 0.425(12) 1 calc PR A 2
H28D H 0.1218 0.2373 0.1527 0.113 Uiso 0.425(12) 1 calc PR A 2
C29A C 0.1215(10) 0.1391(8) 0.2151(14) 0.087(5) Uani 0.425(12) 1 d PDU A 2
H29C H 0.1657 0.1195 0.2200 0.104 Uiso 0.425(12) 1 calc PR A 2
H29D H 0.1148 0.1270 0.2689 0.104 Uiso 0.425(12) 1 calc PR A 2
C30A C 0.0681(11) 0.0968(9) 0.1423(13) 0.098(6) Uani 0.425(12) 1 d PDU A 2
H30C H 0.0234 0.1178 0.1324 0.117 Uiso 0.425(12) 1 calc PR A 2
H30D H 0.0774 0.1020 0.0890 0.117 Uiso 0.425(12) 1 calc PR A 2
C31A C 0.0674(13) 0.0166(10) 0.1640(18) 0.121(8) Uani 0.425(12) 1 d PDU A 2
H31D H 0.1067 -0.0072 0.1588 0.182 Uiso 0.425(12) 1 calc PR A 2
H31E H 0.0267 -0.0060 0.1244 0.182 Uiso 0.425(12) 1 calc PR A 2
H31F H 0.0686 0.0114 0.2226 0.182 Uiso 0.425(12) 1 calc PR A 2
O41 O 0.1098(15) 0.2069(16) 0.4457(15) 0.160(8) Uani 0.40(3) 1 d PDU B 1
C42 C 0.136(2) 0.1416(15) 0.480(2) 0.179(11) Uani 0.40(3) 1 d PDU B 1
H42A H 0.1679 0.1254 0.4537 0.215 Uiso 0.40(3) 1 calc PR B 1
H42B H 0.0990 0.1056 0.4652 0.215 Uiso 0.40(3) 1 calc PR B 1
C43 C 0.171(2) 0.1438(18) 0.577(2) 0.151(9) Uani 0.40(3) 1 d PDU B 1
H43A H 0.1393 0.1444 0.6079 0.181 Uiso 0.40(3) 1 calc PR B 1
H43B H 0.2040 0.1046 0.5989 0.181 Uiso 0.40(3) 1 calc PR B 1
C44 C 0.2027(17) 0.217(2) 0.575(2) 0.145(9) Uani 0.40(3) 1 d PDU B 1
H44A H 0.2070 0.2455 0.6272 0.174 Uiso 0.40(3) 1 calc PR B 1
H44B H 0.2475 0.2116 0.5717 0.174 Uiso 0.40(3) 1 calc PR B 1
C45 C 0.155(2) 0.2539(17) 0.496(2) 0.179(16) Uani 0.40(3) 1 d PDU B 1
H45A H 0.1315 0.2934 0.5135 0.215 Uiso 0.40(3) 1 calc PR B 1
H45B H 0.1810 0.2754 0.4638 0.215 Uiso 0.40(3) 1 calc PR B 1
O41A O 0.0869(10) 0.1998(11) 0.4768(17) 0.197(7) Uani 0.60(3) 1 d PDU B 2
C42A C 0.1245(12) 0.1415(13) 0.517(2) 0.175(9) Uani 0.60(3) 1 d PDU B 2
H42C H 0.1294 0.1086 0.4732 0.210 Uiso 0.60(3) 1 calc PR B 2
H42D H 0.0998 0.1149 0.5477 0.210 Uiso 0.60(3) 1 calc PR B 2
C43A C 0.1939(13) 0.1593(11) 0.5806(17) 0.147(7) Uani 0.60(3) 1 d PDU B 2
H43C H 0.2297 0.1449 0.5597 0.177 Uiso 0.60(3) 1 calc PR B 2
H43D H 0.2022 0.1379 0.6376 0.177 Uiso 0.60(3) 1 calc PR B 2
C44A C 0.1848(9) 0.2410(9) 0.5802(10) 0.106(5) Uani 0.60(3) 1 d PDU B 2
H44C H 0.1864 0.2575 0.6371 0.127 Uiso 0.60(3) 1 calc PR B 2
H44D H 0.2212 0.2652 0.5672 0.127 Uiso 0.60(3) 1 calc PR B 2
C45A C 0.1189(9) 0.2596(8) 0.5140(10) 0.100(5) Uani 0.60(3) 1 d PDU B 2
H45C H 0.0915 0.2862 0.5408 0.120 Uiso 0.60(3) 1 calc PR B 2
H45D H 0.1258 0.2914 0.4704 0.120 Uiso 0.60(3) 1 calc PR B 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 N7 1.975(4) . ?
Pt1 C17 2.008(5) . ?
Pt1 N21 2.031(5) . ?
Pt1 N1 2.068(4) . ?
N1 C5 1.342(7) . ?
N1 N2 1.368(6) . ?
N2 C3 1.345(6) . ?
C3 N4 1.354(7) . ?
C3 C18 1.515(7) . ?
N4 C5 1.337(6) . ?
C5 C6 1.453(7) . ?
C6 N7 1.362(6) . ?
C6 C8 1.374(7) . ?
N7 C11 1.344(7) . ?
C8 C9 1.386(8) . ?
C8 H8 0.9400 . ?
C9 C10 1.384(8) . ?
C9 H9 0.9400 . ?
C10 C11 1.395(8) . ?
C10 H10 0.9400 . ?
C11 C12 1.472(7) . ?
C12 C13 1.384(7) . ?
C12 C17 1.429(8) . ?
F13 C13 1.364(7) . ?
C13 C14 1.367(8) . ?
C14 C15 1.363(9) . ?
C14 H14 0.9400 . ?
F15 C15 1.367(6) . ?
C15 C16 1.378(8) . ?
C16 C17 1.389(7) . ?
C16 H16 0.9400 . ?
C18 C21 1.520(8) . ?
C18 C19 1.528(8) . ?
C18 C20 1.536(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
N21 C26 1.354(7) . ?
N21 C22 1.356(6) . ?
C22 C23 1.350(8) . ?
C22 H22 0.9400 . ?
C23 C24 1.388(8) . ?
C23 H23 0.9400 . ?
C25 C26 1.373(8) . ?
C25 C24 1.394(8) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C24 C27 1.539(10) . ?
C24 C27A 1.540(12) . ?
C27 C28 1.508(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.517(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.537(15) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.499(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C27A C28A 1.506(14) . ?
C27A H27C 0.9800 . ?
C27A H27D 0.9800 . ?
C28A C29A 1.541(13) . ?
C28A H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C29A C30A 1.537(14) . ?
C29A H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C30A C31A 1.515(14) . ?
C30A H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C31A H31D 0.9700 . ?
C31A H31E 0.9700 . ?
C31A H31F 0.9700 . ?
O41 C45 1.339(17) . ?
O41 C42 1.352(17) . ?
C42 C43 1.514(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.512(17) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.496(17) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
O41A C45A 1.320(15) . ?
O41A C42A 1.358(16) . ?
C42A C43A 1.507(16) . ?
C42A H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C43A C44A 1.507(15) . ?
C43A H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C44A C45A 1.477(14) . ?
C44A H44C 0.9800 . ?
C44A H44D 0.9800 . ?
C45A H45C 0.9800 . ?
C45A H45D 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
N7 Pt1 C17 81.60(19) . . ?
N7 Pt1 N21 177.29(16) . . ?
C17 Pt1 N21 101.09(19) . . ?
N7 Pt1 N1 79.51(17) . . ?
C17 Pt1 N1 161.1(2) . . ?
N21 Pt1 N1 97.81(17) . . ?
C5 N1 N2 107.1(4) . . ?
C5 N1 Pt1 112.7(3) . . ?
N2 N1 Pt1 140.2(3) . . ?
C3 N2 N1 103.7(4) . . ?
N2 C3 N4 114.7(4) . . ?
N2 C3 C18 122.3(5) . . ?
N4 C3 C18 123.0(5) . . ?
C5 N4 C3 101.3(4) . . ?
N4 C5 N1 113.2(5) . . ?
N4 C5 C6 129.2(5) . . ?
N1 C5 C6 117.6(4) . . ?
N7 C6 C8 119.6(5) . . ?
N7 C6 C5 112.0(4) . . ?
C8 C6 C5 128.4(5) . . ?
C11 N7 C6 123.1(5) . . ?
C11 N7 Pt1 118.7(3) . . ?
C6 N7 Pt1 118.2(3) . . ?
C6 C8 C9 118.9(5) . . ?
C6 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N7 C11 C10 118.3(5) . . ?
N7 C11 C12 111.7(5) . . ?
C10 C11 C12 130.0(5) . . ?
C13 C12 C17 118.7(5) . . ?
C13 C12 C11 125.1(5) . . ?
C17 C12 C11 116.3(5) . . ?
F13 C13 C14 117.5(5) . . ?
F13 C13 C12 118.7(5) . . ?
C14 C13 C12 123.8(6) . . ?
C15 C14 C13 115.9(5) . . ?
C15 C14 H14 122.1 . . ?
C13 C14 H14 122.1 . . ?
C14 C15 F15 118.3(5) . . ?
C14 C15 C16 124.3(5) . . ?
F15 C15 C16 117.4(6) . . ?
C15 C16 C17 119.7(6) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C12 117.6(5) . . ?
C16 C17 Pt1 130.7(4) . . ?
C12 C17 Pt1 111.7(4) . . ?
C3 C18 C21 109.7(5) . . ?
C3 C18 C19 108.3(5) . . ?
C21 C18 C19 109.1(5) . . ?
C3 C18 C20 108.5(5) . . ?
C21 C18 C20 111.7(5) . . ?
C19 C18 C20 109.4(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 N21 C22 116.6(5) . . ?
C26 N21 Pt1 120.0(4) . . ?
C22 N21 Pt1 123.2(4) . . ?
C23 C22 N21 123.0(5) . . ?
C23 C22 H22 118.5 . . ?
N21 C22 H22 118.5 . . ?
C22 C23 C24 121.1(6) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C26 C25 C24 120.0(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
N21 C26 C25 122.9(5) . . ?
N21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C23 C24 C25 116.4(6) . . ?
C23 C24 C27 117.4(7) . . ?
C25 C24 C27 125.0(7) . . ?
C23 C24 C27A 124.1(9) . . ?
C25 C24 C27A 115.0(9) . . ?
C27 C24 C27A 32.2(6) . . ?
C28 C27 C24 111.8(9) . . ?
C28 C27 H27A 109.3 . . ?
C24 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C24 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C29 113.9(11) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 118(2) . . ?
C28 C29 H29A 107.8 . . ?
C30 C29 H29A 107.8 . . ?
C28 C29 H29B 107.8 . . ?
C30 C29 H29B 107.8 . . ?
H29A C29 H29B 107.1 . . ?
C31 C30 C29 104(2) . . ?
C31 C30 H30A 110.9 . . ?
C29 C30 H30A 110.9 . . ?
C31 C30 H30B 110.9 . . ?
C29 C30 H30B 110.9 . . ?
H30A C30 H30B 108.9 . . ?
C28A C27A C24 105.5(12) . . ?
C28A C27A H27C 110.6 . . ?
C24 C27A H27C 110.6 . . ?
C28A C27A H27D 110.6 . . ?
C24 C27A H27D 110.6 . . ?
H27C C27A H27D 108.8 . . ?
C27A C28A C29A 113.4(14) . . ?
C27A C28A H28C 108.9 . . ?
C29A C28A H28C 108.9 . . ?
C27A C28A H28D 108.9 . . ?
C29A C28A H28D 108.9 . . ?
H28C C28A H28D 107.7 . . ?
C30A C29A C28A 120.6(16) . . ?
C30A C29A H29C 107.2 . . ?
C28A C29A H29C 107.2 . . ?
C30A C29A H29D 107.2 . . ?
C28A C29A H29D 107.2 . . ?
H29C C29A H29D 106.8 . . ?
C31A C30A C29A 111.7(15) . . ?
C31A C30A H30C 109.3 . . ?
C29A C30A H30C 109.3 . . ?
C31A C30A H30D 109.3 . . ?
C29A C30A H30D 109.3 . . ?
H30C C30A H30D 107.9 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C45 O41 C42 102.3(19) . . ?
O41 C42 C43 113(2) . . ?
O41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
O41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 93.3(19) . . ?
C44 C43 H43A 113.0 . . ?
C42 C43 H43A 113.0 . . ?
C44 C43 H43B 113.0 . . ?
C42 C43 H43B 113.0 . . ?
H43A C43 H43B 110.4 . . ?
C45 C44 C43 104.4(17) . . ?
C45 C44 H44A 110.9 . . ?
C43 C44 H44A 110.9 . . ?
C45 C44 H44B 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
O41 C45 C44 111.7(17) . . ?
O41 C45 H45A 109.3 . . ?
C44 C45 H45A 109.3 . . ?
O41 C45 H45B 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C45A O41A C42A 108.0(16) . . ?
O41A C42A C43A 115.3(16) . . ?
O41A C42A H42C 108.4 . . ?
C43A C42A H42C 108.4 . . ?
O41A C42A H42D 108.4 . . ?
C43A C42A H42D 108.4 . . ?
H42C C42A H42D 107.5 . . ?
C42A C43A C44A 97.0(14) . . ?
C42A C43A H43C 112.4 . . ?
C44A C43A H43C 112.4 . . ?
C42A C43A H43D 112.4 . . ?
C44A C43A H43D 112.4 . . ?
H43C C43A H43D 109.9 . . ?
C45A C44A C43A 108.5(12) . . ?
C45A C44A H44C 110.0 . . ?
C43A C44A H44C 110.0 . . ?
C45A C44A H44D 110.0 . . ?
C43A C44A H44D 110.0 . . ?
H44C C44A H44D 108.4 . . ?
O41A C45A C44A 110.4(13) . . ?
O41A C45A H45C 109.6 . . ?
C44A C45A H45C 109.6 . . ?
O41A C45A H45D 109.6 . . ?
C44A C45A H45D 109.6 . . ?
H45C C45A H45D 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Pt1 N1 C5 -0.2(3) . . . . ?
C17 Pt1 N1 C5 -4.2(8) . . . . ?
N21 Pt1 N1 C5 179.4(3) . . . . ?
N7 Pt1 N1 N2 179.0(5) . . . . ?
C17 Pt1 N1 N2 175.0(5) . . . . ?
N21 Pt1 N1 N2 -1.4(5) . . . . ?
C5 N1 N2 C3 0.5(5) . . . . ?
Pt1 N1 N2 C3 -178.7(4) . . . . ?
N1 N2 C3 N4 -0.8(6) . . . . ?
N1 N2 C3 C18 178.6(5) . . . . ?
N2 C3 N4 C5 0.8(6) . . . . ?
C18 C3 N4 C5 -178.6(5) . . . . ?
C3 N4 C5 N1 -0.5(6) . . . . ?
C3 N4 C5 C6 179.7(5) . . . . ?
N2 N1 C5 N4 0.0(6) . . . . ?
Pt1 N1 C5 N4 179.5(3) . . . . ?
N2 N1 C5 C6 179.9(4) . . . . ?
Pt1 N1 C5 C6 -0.7(5) . . . . ?
N4 C5 C6 N7 -178.6(5) . . . . ?
N1 C5 C6 N7 1.6(6) . . . . ?
N4 C5 C6 C8 0.5(9) . . . . ?
N1 C5 C6 C8 -179.3(5) . . . . ?
C8 C6 N7 C11 1.1(7) . . . . ?
C5 C6 N7 C11 -179.7(4) . . . . ?
C8 C6 N7 Pt1 179.0(4) . . . . ?
C5 C6 N7 Pt1 -1.8(5) . . . . ?
C17 Pt1 N7 C11 -2.1(4) . . . . ?
N21 Pt1 N7 C11 171(3) . . . . ?
N1 Pt1 N7 C11 179.2(4) . . . . ?
C17 Pt1 N7 C6 179.9(4) . . . . ?
N21 Pt1 N7 C6 -7(4) . . . . ?
N1 Pt1 N7 C6 1.2(4) . . . . ?
N7 C6 C8 C9 -0.6(8) . . . . ?
C5 C6 C8 C9 -179.7(5) . . . . ?
C6 C8 C9 C10 0.5(9) . . . . ?
C8 C9 C10 C11 -0.8(9) . . . . ?
C6 N7 C11 C10 -1.3(7) . . . . ?
Pt1 N7 C11 C10 -179.2(4) . . . . ?
C6 N7 C11 C12 179.8(4) . . . . ?
Pt1 N7 C11 C12 1.9(6) . . . . ?
C9 C10 C11 N7 1.1(8) . . . . ?
C9 C10 C11 C12 179.7(6) . . . . ?
N7 C11 C12 C13 179.0(5) . . . . ?
C10 C11 C12 C13 0.4(9) . . . . ?
N7 C11 C12 C17 -0.4(7) . . . . ?
C10 C11 C12 C17 -179.1(5) . . . . ?
C17 C12 C13 F13 -178.9(5) . . . . ?
C11 C12 C13 F13 1.7(9) . . . . ?
C17 C12 C13 C14 0.6(9) . . . . ?
C11 C12 C13 C14 -178.8(6) . . . . ?
F13 C13 C14 C15 -180.0(5) . . . . ?
C12 C13 C14 C15 0.5(9) . . . . ?
C13 C14 C15 F15 179.3(5) . . . . ?
C13 C14 C15 C16 -0.5(10) . . . . ?
C14 C15 C16 C17 -0.6(10) . . . . ?
F15 C15 C16 C17 179.5(5) . . . . ?
C15 C16 C17 C12 1.7(8) . . . . ?
C15 C16 C17 Pt1 -179.5(4) . . . . ?
C13 C12 C17 C16 -1.7(8) . . . . ?
C11 C12 C17 C16 177.8(5) . . . . ?
C13 C12 C17 Pt1 179.3(4) . . . . ?
C11 C12 C17 Pt1 -1.2(6) . . . . ?
N7 Pt1 C17 C16 -177.1(5) . . . . ?
N21 Pt1 C17 C16 3.2(5) . . . . ?
N1 Pt1 C17 C16 -173.2(5) . . . . ?
N7 Pt1 C17 C12 1.7(4) . . . . ?
N21 Pt1 C17 C12 -178.0(4) . . . . ?
N1 Pt1 C17 C12 5.6(8) . . . . ?
N2 C3 C18 C21 -2.5(8) . . . . ?
N4 C3 C18 C21 177.0(5) . . . . ?
N2 C3 C18 C19 -121.5(6) . . . . ?
N4 C3 C18 C19 57.9(7) . . . . ?
N2 C3 C18 C20 119.8(6) . . . . ?
N4 C3 C18 C20 -60.8(7) . . . . ?
N7 Pt1 N21 C26 47(4) . . . . ?
C17 Pt1 N21 C26 -139.6(4) . . . . ?
N1 Pt1 N21 C26 39.3(4) . . . . ?
N7 Pt1 N21 C22 -127(3) . . . . ?
C17 Pt1 N21 C22 45.9(4) . . . . ?
N1 Pt1 N21 C22 -135.3(4) . . . . ?
C26 N21 C22 C23 -0.4(8) . . . . ?
Pt1 N21 C22 C23 174.3(5) . . . . ?
N21 C22 C23 C24 1.7(10) . . . . ?
C22 N21 C26 C25 -0.7(8) . . . . ?
Pt1 N21 C26 C25 -175.6(4) . . . . ?
C24 C25 C26 N21 0.6(10) . . . . ?
C22 C23 C24 C25 -1.7(11) . . . . ?
C22 C23 C24 C27 166.4(8) . . . . ?
C22 C23 C24 C27A -156.8(10) . . . . ?
C26 C25 C24 C23 0.7(10) . . . . ?
C26 C25 C24 C27 -166.4(8) . . . . ?
C26 C25 C24 C27A 158.0(8) . . . . ?
C23 C24 C27 C28 158.5(10) . . . . ?
C25 C24 C27 C28 -34.5(15) . . . . ?
C27A C24 C27 C28 47.1(14) . . . . ?
C24 C27 C28 C29 -164.5(13) . . . . ?
C27 C28 C29 C30 156.8(19) . . . . ?
C28 C29 C30 C31 98(3) . . . . ?
C23 C24 C27A C28A -120.8(14) . . . . ?
C25 C24 C27A C28A 83.8(16) . . . . ?
C27 C24 C27A C28A -32.8(13) . . . . ?
C24 C27A C28A C29A -177.2(15) . . . . ?
C27A C28A C29A C30A 78(3) . . . . ?
C28A C29A C30A C31A -174(2) . . . . ?
C45 O41 C42 C43 35(5) . . . . ?
O41 C42 C43 C44 -40(4) . . . . ?
C42 C43 C44 C45 28(4) . . . . ?
C42 O41 C45 C44 -12(5) . . . . ?
C43 C44 C45 O41 -12(5) . . . . ?
C45A O41A C42A C43A -9(4) . . . . ?
O41A C42A C43A C44A 9(3) . . . . ?
C42A C43A C44A C45A -6(3) . . . . ?
C42A O41A C45A C44A 4(3) . . . . ?
C43A C44A C45A O41A 2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_dan7901
_database_code_depnum_ccdc_archive 'CCDC 1416854'
_audit_update_record             
;
2015-12-22 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 F2 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         216.19

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   24.0158(10)
_cell_length_b                   3.69460(10)
_cell_length_c                   24.1833(8)
_cell_angle_alpha                90
_cell_angle_beta                 117.5920(10)
_cell_angle_gamma                90
_cell_volume                     1901.71(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8111
_cell_measurement_theta_min      2.6076
_cell_measurement_theta_max      25.4190
_cell_measurement_temperature    101.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.108
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880

_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      101.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            24584
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_full        25.45
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             3522
_reflns_number_gt                2852
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0880
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_number_reflns         3522
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+0.9751P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1A 0.25337(7) 0.8740(5) 0.32403(7) 0.0277(4) Uani d . . . 1 . .
N N2A 0.10648(6) 0.7579(4) 0.20105(6) 0.0132(3) Uani d . . . 1 . .
F F1A -0.04026(4) 0.9508(3) 0.03009(4) 0.0181(2) Uani d . . . 1 . .
F F2A -0.18752(4) 0.7791(3) 0.10354(5) 0.0249(3) Uani d . . . 1 . .
C C1A 0.21422(8) 0.8110(5) 0.27493(8) 0.0189(4) Uani d . . . 1 . .
C C2A 0.16648(8) 0.7241(4) 0.21189(7) 0.0147(3) Uani d . . . 1 . .
C C3A 0.18537(8) 0.6164(4) 0.16821(7) 0.0169(4) Uani d . . . 1 . .
H H3A 0.2286 0.6029 0.1784 0.02 Uiso calc U . R 1 . .
C C4A 0.13861(8) 0.5291(5) 0.10895(7) 0.0171(4) Uani d . . . 1 . .
H H4A 0.1491 0.4493 0.0776 0.021 Uiso calc U . R 1 . .
C C5A 0.07646(8) 0.5605(4) 0.09635(7) 0.0145(3) Uani d . . . 1 . .
H H5A 0.0438 0.502 0.0561 0.017 Uiso calc U . R 1 . .
C C6A 0.06185(7) 0.6784(4) 0.14295(7) 0.0117(3) Uani d . . . 1 . .
C C7A -0.00434(7) 0.7087(4) 0.13196(7) 0.0114(3) Uani d . . . 1 . .
C C8A -0.05309(8) 0.8361(4) 0.07655(7) 0.0125(3) Uani d . . . 1 . .
C C9A -0.11463(7) 0.8631(4) 0.06568(7) 0.0148(3) Uani d . . . 1 . .
H H9A -0.1467 0.9524 0.0273 0.018 Uiso calc U . R 1 . .
C C10A -0.12733(7) 0.7544(4) 0.11322(8) 0.0155(4) Uani d . . . 1 . .
C C11A -0.08185(8) 0.6253(4) 0.16960(7) 0.0148(3) Uani d . . . 1 . .
H H11A -0.0921 0.5527 0.2015 0.018 Uiso calc U . R 1 . .
C C12A -0.02066(7) 0.6047(4) 0.17824(7) 0.0129(3) Uani d . . . 1 . .
H H12A 0.0113 0.5171 0.2169 0.015 Uiso calc U . R 1 . .
N N1B 0.75191(7) 0.5620(5) 0.42112(7) 0.0253(4) Uani d . . . 1 . .
N N2B 0.60604(6) 0.3122(4) 0.40164(6) 0.0123(3) Uani d . . . 1 . .
F F1B 0.45552(4) 0.4389(3) 0.42970(4) 0.0171(2) Uani d . . . 1 . .
F F2B 0.31421(4) 0.1408(3) 0.22374(4) 0.0245(3) Uani d . . . 1 . .
C C1B 0.71280(8) 0.4536(5) 0.43140(7) 0.0171(4) Uani d . . . 1 . .
C C2B 0.66567(7) 0.3188(4) 0.44819(7) 0.0137(3) Uani d . . . 1 . .
C C3B 0.68406(8) 0.2139(4) 0.50917(7) 0.0159(4) Uani d . . . 1 . .
H H3B 0.7268 0.2278 0.5401 0.019 Uiso calc U . R 1 . .
C C4B 0.63783(8) 0.0878(4) 0.52349(7) 0.0162(4) Uani d . . . 1 . .
H H4B 0.6483 0.0094 0.5646 0.019 Uiso calc U . R 1 . .
C C5B 0.57634(7) 0.0781(4) 0.47712(7) 0.0134(3) Uani d . . . 1 . .
H H5B 0.5441 -0.0075 0.4861 0.016 Uiso calc U . R 1 . .
C C6B 0.56176(7) 0.1950(4) 0.41688(7) 0.0114(3) Uani d . . . 1 . .
C C7B 0.49629(7) 0.1868(4) 0.36565(7) 0.0109(3) Uani d . . . 1 . .
C C8B 0.44506(7) 0.3006(4) 0.37346(7) 0.0116(3) Uani d . . . 1 . .
C C9B 0.38387(7) 0.2913(4) 0.32730(7) 0.0142(3) Uani d . . . 1 . .
H H9B 0.3501 0.3714 0.3343 0.017 Uiso calc U . R 1 . .
C C10B 0.37425(7) 0.1586(4) 0.27011(7) 0.0151(4) Uani d . . . 1 . .
C C11B 0.42221(7) 0.0453(4) 0.25792(7) 0.0144(3) Uani d . . . 1 . .
H H11B 0.4139 -0.0405 0.2178 0.017 Uiso calc U . R 1 . .
C C12B 0.48294(7) 0.0608(4) 0.30629(7) 0.0129(3) Uani d . . . 1 . .
H H12B 0.5166 -0.0167 0.2989 0.016 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1A C1A . 1.146(2) ?
N2A C2A . 1.346(2) ?
N2A C6A . 1.347(2) ?
F1A C8A . 1.3630(17) ?
F2A C10A . 1.3560(18) ?
C1A C2A . 1.457(2) ?
C2A C3A . 1.387(2) ?
C3A C4A . 1.389(2) ?
C3A H3A . 0.95 ?
C4A C5A . 1.383(2) ?
C4A H4A . 0.95 ?
C5A C6A . 1.396(2) ?
C5A H5A . 0.95 ?
C6A C7A . 1.489(2) ?
C7A C8A . 1.391(2) ?
C7A C12A . 1.400(2) ?
C8A C9A . 1.380(2) ?
C9A C10A . 1.379(2) ?
C9A H9A . 0.95 ?
C10A C11A . 1.378(2) ?
C11A C12A . 1.387(2) ?
C11A H11A . 0.95 ?
C12A H12A . 0.95 ?
N1B C1B . 1.149(2) ?
N2B C6B . 1.348(2) ?
N2B C2B . 1.351(2) ?
F1B C8B . 1.3627(17) ?
F2B C10B . 1.3576(18) ?
C1B C2B . 1.456(2) ?
C2B C3B . 1.385(2) ?
C3B C4B . 1.388(2) ?
C3B H3B . 0.95 ?
C4B C5B . 1.380(2) ?
C4B H4B . 0.95 ?
C5B C6B . 1.400(2) ?
C5B H5B . 0.95 ?
C6B C7B . 1.485(2) ?
C7B C8B . 1.393(2) ?
C7B C12B . 1.398(2) ?
C8B C9B . 1.374(2) ?
C9B C10B . 1.382(2) ?
C9B H9B . 0.95 ?
C10B C11B . 1.379(2) ?
C11B C12B . 1.385(2) ?
C11B H11B . 0.95 ?
C12B H12B . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A N2A C6A . . 116.47(13) ?
N1A C1A C2A . . 177.55(18) ?
N2A C2A C3A . . 125.23(15) ?
N2A C2A C1A . . 115.85(14) ?
C3A C2A C1A . . 118.92(15) ?
C2A C3A C4A . . 117.33(15) ?
C2A C3A H3A . . 121.3 ?
C4A C3A H3A . . 121.3 ?
C5A C4A C3A . . 118.84(15) ?
C5A C4A H4A . . 120.6 ?
C3A C4A H4A . . 120.6 ?
C4A C5A C6A . . 119.83(15) ?
C4A C5A H5A . . 120.1 ?
C6A C5A H5A . . 120.1 ?
N2A C6A C5A . . 122.27(15) ?
N2A C6A C7A . . 115.95(13) ?
C5A C6A C7A . . 121.73(14) ?
C8A C7A C12A . . 116.13(14) ?
C8A C7A C6A . . 123.37(14) ?
C12A C7A C6A . . 120.51(14) ?
F1A C8A C9A . . 116.85(13) ?
F1A C8A C7A . . 119.24(14) ?
C9A C8A C7A . . 123.89(14) ?
C10A C9A C8A . . 116.82(14) ?
C10A C9A H9A . . 121.6 ?
C8A C9A H9A . . 121.6 ?
F2A C10A C11A . . 119.15(14) ?
F2A C10A C9A . . 117.78(14) ?
C11A C10A C9A . . 123.07(15) ?
C10A C11A C12A . . 117.82(14) ?
C10A C11A H11A . . 121.1 ?
C12A C11A H11A . . 121.1 ?
C11A C12A C7A . . 122.27(15) ?
C11A C12A H12A . . 118.9 ?
C7A C12A H12A . . 118.9 ?
C6B N2B C2B . . 116.37(13) ?
N1B C1B C2B . . 176.74(17) ?
N2B C2B C3B . . 125.05(15) ?
N2B C2B C1B . . 115.78(14) ?
C3B C2B C1B . . 119.16(14) ?
C2B C3B C4B . . 117.54(15) ?
C2B C3B H3B . . 121.2 ?
C4B C3B H3B . . 121.2 ?
C5B C4B C3B . . 118.99(15) ?
C5B C4B H4B . . 120.5 ?
C3B C4B H4B . . 120.5 ?
C4B C5B C6B . . 119.68(15) ?
C4B C5B H5B . . 120.2 ?
C6B C5B H5B . . 120.2 ?
N2B C6B C5B . . 122.35(14) ?
N2B C6B C7B . . 116.30(13) ?
C5B C6B C7B . . 121.34(14) ?
C8B C7B C12B . . 116.29(14) ?
C8B C7B C6B . . 122.76(14) ?
C12B C7B C6B . . 120.95(14) ?
F1B C8B C9B . . 116.99(14) ?
F1B C8B C7B . . 118.82(13) ?
C9B C8B C7B . . 124.17(14) ?
C8B C9B C10B . . 116.24(15) ?
C8B C9B H9B . . 121.9 ?
C10B C9B H9B . . 121.9 ?
F2B C10B C11B . . 118.77(14) ?
F2B C10B C9B . . 117.71(14) ?
C11B C10B C9B . . 123.52(15) ?
C10B C11B C12B . . 117.64(14) ?
C10B C11B H11B . . 121.2 ?
C12B C11B H11B . . 121.2 ?
C11B C12B C7B . . 122.13(15) ?
C11B C12B H12B . . 118.9 ?
C7B C12B H12B . . 118.9 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6A N2A C2A C3A . . . . 0.2(2) ?
C6A N2A C2A C1A . . . . 180.00(14) ?
N2A C2A C3A C4A . . . . -1.5(3) ?
C1A C2A C3A C4A . . . . 178.80(16) ?
C2A C3A C4A C5A . . . . 1.3(2) ?
C3A C4A C5A C6A . . . . 0.0(2) ?
C2A N2A C6A C5A . . . . 1.1(2) ?
C2A N2A C6A C7A . . . . 178.64(14) ?
C4A C5A C6A N2A . . . . -1.3(2) ?
C4A C5A C6A C7A . . . . -178.64(15) ?
N2A C6A C7A C8A . . . . 142.84(15) ?
C5A C6A C7A C8A . . . . -39.7(2) ?
N2A C6A C7A C12A . . . . -37.6(2) ?
C5A C6A C7A C12A . . . . 139.94(16) ?
C12A C7A C8A F1A . . . . 178.31(13) ?
C6A C7A C8A F1A . . . . -2.1(2) ?
C12A C7A C8A C9A . . . . 0.0(2) ?
C6A C7A C8A C9A . . . . 179.55(15) ?
F1A C8A C9A C10A . . . . -178.63(14) ?
C7A C8A C9A C10A . . . . -0.2(2) ?
C8A C9A C10A F2A . . . . 179.93(14) ?
C8A C9A C10A C11A . . . . 0.3(2) ?
F2A C10A C11A C12A . . . . -179.71(14) ?
C9A C10A C11A C12A . . . . -0.1(2) ?
C10A C11A C12A C7A . . . . -0.2(2) ?
C8A C7A C12A C11A . . . . 0.3(2) ?
C6A C7A C12A C11A . . . . -179.34(14) ?
C6B N2B C2B C3B . . . . 0.3(2) ?
C6B N2B C2B C1B . . . . -178.68(14) ?
N2B C2B C3B C4B . . . . 0.9(3) ?
C1B C2B C3B C4B . . . . 179.83(15) ?
C2B C3B C4B C5B . . . . -1.0(2) ?
C3B C4B C5B C6B . . . . 0.0(2) ?
C2B N2B C6B C5B . . . . -1.4(2) ?
C2B N2B C6B C7B . . . . -179.82(13) ?
C4B C5B C6B N2B . . . . 1.3(2) ?
C4B C5B C6B C7B . . . . 179.63(14) ?
N2B C6B C7B C8B . . . . -137.78(16) ?
C5B C6B C7B C8B . . . . 43.8(2) ?
N2B C6B C7B C12B . . . . 42.5(2) ?
C5B C6B C7B C12B . . . . -135.95(16) ?
C12B C7B C8B F1B . . . . -177.56(13) ?
C6B C7B C8B F1B . . . . 2.7(2) ?
C12B C7B C8B C9B . . . . 0.8(2) ?
C6B C7B C8B C9B . . . . -178.96(15) ?
F1B C8B C9B C10B . . . . 178.44(14) ?
C7B C8B C9B C10B . . . . 0.1(2) ?
C8B C9B C10B F2B . . . . 179.05(14) ?
C8B C9B C10B C11B . . . . -1.1(2) ?
F2B C10B C11B C12B . . . . -179.00(14) ?
C9B C10B C11B C12B . . . . 1.1(2) ?
C10B C11B C12B C7B . . . . -0.2(2) ?
C8B C7B C12B C11B . . . . -0.7(2) ?
C6B C7B C12B C11B . . . . 179.02(14) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9A H9A N1B 4_475 0.95 2.59 3.492(2) 157.7 ?



#=============================================================================
#  end of cif data for "dan7901" (compound 1)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================

