# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1561213'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H27 F12 N7 Ni P2'
_chemical_formula_weight         798.20

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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

_cell_length_a                   22.859(3)
_cell_length_b                   17.982(2)
_cell_length_c                   17.138(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.277(2)
_cell_angle_gamma                90
_cell_volume                     6471.2(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2168
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      21.15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.800
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8255
_exptl_absorpt_correction_T_max  0.8632
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18073
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.491
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             5722
_reflns_number_gt                3130
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1395P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5722
_refine_ls_number_parameters     487
_refine_ls_number_restraints     404
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2486
_refine_ls_wR_factor_gt          0.2139
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.101
_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_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
Ni1 Ni 0.20268(3) 0.50605(4) 0.48475(5) 0.0572(3) Uani 1 1 d . . . . .
F1 F 0.0882(3) 0.4268(4) 0.2342(4) 0.161(2) Uani 1 1 d . U . . .
F2 F 0.1727(3) 0.5080(3) 0.1547(4) 0.1285(19) Uani 1 1 d . U . . .
F3 F 0.1798(3) 0.4016(3) 0.2216(4) 0.150(2) Uani 1 1 d . U . . .
F4 F 0.1701(3) 0.5061(3) 0.2840(4) 0.1334(19) Uani 1 1 d . U . . .
F5 F 0.0919(3) 0.4269(4) 0.1076(4) 0.149(2) Uani 1 1 d . U . . .
F6 F 0.0822(3) 0.5316(4) 0.1710(5) 0.171(3) Uani 1 1 d . U . . .
F7 F 0.3932(6) 0.3436(7) 0.3288(8) 0.185(5) Uani 0.620(5) 1 d D U P A 1
F8 F 0.4975(5) 0.2343(6) 0.4456(7) 0.155(4) Uani 0.620(5) 1 d D U P A 1
F9 F 0.4901(5) 0.3544(6) 0.4453(8) 0.166(3) Uani 0.620(5) 1 d D U P A 1
F10 F 0.4884(7) 0.2977(9) 0.3308(9) 0.215(5) Uani 0.620(5) 1 d D U P A 1
F11 F 0.4082(6) 0.2218(6) 0.3399(8) 0.206(5) Uani 0.620(5) 1 d D U P A 1
F12 F 0.4142(4) 0.2897(5) 0.4484(6) 0.125(3) Uani 0.620(5) 1 d D U P A 1
F7' F 0.4192(10) 0.3712(9) 0.3547(12) 0.185(5) Uani 0.380(5) 1 d D . P A 2
F8' F 0.4763(9) 0.2142(8) 0.4027(12) 0.155(4) Uani 0.380(5) 1 d D . P A 2
F9' F 0.4212(8) 0.2762(9) 0.2800(9) 0.166(3) Uani 0.380(5) 1 d D . P A 2
F10' F 0.3823(8) 0.2676(14) 0.3728(13) 0.215(5) Uani 0.380(5) 1 d D . P A 2
F11' F 0.4609(12) 0.3163(10) 0.4699(9) 0.206(5) Uani 0.380(5) 1 d D . P A 2
F12' F 0.5090(6) 0.3239(8) 0.3773(11) 0.125(3) Uani 0.380(5) 1 d D . P A 2
N1 N 0.1512(2) 0.3564(3) 0.4414(4) 0.0678(15) Uani 1 1 d . . . . .
N2 N 0.2405(2) 0.3724(3) 0.4292(3) 0.0605(13) Uani 1 1 d . . . . .
N3 N 0.2957(2) 0.5013(2) 0.5343(3) 0.0562(13) Uani 1 1 d . . . . .
N4 N 0.2486(2) 0.6346(3) 0.5879(4) 0.0643(14) Uani 1 1 d . . . . .
N5 N 0.1640(2) 0.6608(3) 0.4792(4) 0.0720(15) Uani 1 1 d . . . . .
N6 N 0.1089(9) 0.5076(7) 0.4234(11) 0.070(3) Uani 0.563(12) 1 d D U P B 1
H6 H 0.1027 0.4916 0.3660 0.084 Uiso 0.563(12) 1 calc R U P B 1
N7 N 0.0731(9) 0.2540(13) 0.1480(13) 0.178(6) Uani 0.607(12) 1 d D U P C 1
N6' N 0.1109(13) 0.5156(10) 0.4473(12) 0.070(3) Uani 0.437(12) 1 d D . P B 2
H6' H 0.1022 0.5314 0.4964 0.084 Uiso 0.437(12) 1 calc R U P B 2
N7' N 0.0643(15) 0.144(3) 0.146(2) 0.178(6) Uani 0.393(12) 1 d D . P C 2
P1 P 0.12976(10) 0.46701(14) 0.19512(14) 0.0909(7) Uani 1 1 d . . . . .
P2 P 0.44767(10) 0.29105(15) 0.38067(19) 0.1046(8) Uani 1 1 d D . . . .
C1 C 0.1974(3) 0.4063(3) 0.4508(4) 0.0579(15) Uani 1 1 d . . . . .
C2 C 0.1642(3) 0.2899(3) 0.4107(4) 0.0665(17) Uani 1 1 d D . . . .
C3 C 0.1307(3) 0.2236(4) 0.3876(5) 0.087(2) Uani 1 1 d D . . . .
H3 H 0.0918 0.2172 0.3921 0.105 Uiso 1 1 calc R U . . .
C4 C 0.1575(4) 0.1677(4) 0.3577(5) 0.096(2) Uani 1 1 d D . . . .
H4 H 0.1368 0.1221 0.3430 0.116 Uiso 1 1 calc R U . . .
C5 C 0.2141(4) 0.1781(4) 0.3490(5) 0.090(2) Uani 1 1 d D . . . .
H5 H 0.2300 0.1398 0.3265 0.108 Uiso 1 1 calc R U . . .
C6 C 0.2487(3) 0.2441(3) 0.3727(4) 0.0763(19) Uani 1 1 d D . . . .
H6A H 0.2881 0.2501 0.3695 0.092 Uiso 1 1 calc R U . . .
C7 C 0.2207(3) 0.2998(3) 0.4012(4) 0.0617(16) Uani 1 1 d D . . . .
C8 C 0.2930(3) 0.4124(3) 0.4214(4) 0.0637(17) Uani 1 1 d . . . . .
H8A H 0.2769 0.4433 0.3709 0.076 Uiso 1 1 calc R U . . .
H8B H 0.3228 0.3771 0.4147 0.076 Uiso 1 1 calc R U . . .
C9 C 0.3277(3) 0.4609(3) 0.4980(5) 0.0612(17) Uani 1 1 d . . . . .
C10 C 0.3939(3) 0.4632(4) 0.5274(6) 0.080(2) Uani 1 1 d . . . . .
H10 H 0.4145 0.4345 0.5007 0.096 Uiso 1 1 calc R U . . .
C11 C 0.4283(3) 0.5060(4) 0.5935(6) 0.088(3) Uani 1 1 d . . . . .
H11 H 0.4724 0.5091 0.6125 0.105 Uiso 1 1 calc R U . . .
C12 C 0.3960(3) 0.5448(4) 0.6314(5) 0.083(2) Uani 1 1 d . . . . .
H12 H 0.4189 0.5738 0.6786 0.100 Uiso 1 1 calc R U . . .
C13 C 0.3309(3) 0.5431(3) 0.6030(4) 0.0620(17) Uani 1 1 d . . . . .
C14 C 0.2977(3) 0.5876(3) 0.6482(4) 0.0703(18) Uani 1 1 d . . . . .
H14A H 0.2786 0.5541 0.6757 0.084 Uiso 1 1 calc R U . . .
H14B H 0.3286 0.6183 0.6916 0.084 Uiso 1 1 calc R U . . .
C15 C 0.2052(3) 0.6060(3) 0.5175(4) 0.0617(16) Uani 1 1 d . . . . .
C16 C 0.2350(3) 0.7091(3) 0.5965(4) 0.0712(19) Uani 1 1 d D . . . .
C17 C 0.2665(4) 0.7612(4) 0.6587(5) 0.089(2) Uani 1 1 d D . . . .
H17 H 0.3038 0.7502 0.7052 0.107 Uiso 1 1 calc R U . . .
C18 C 0.2375(4) 0.8322(4) 0.6463(6) 0.102(3) Uani 1 1 d D . . . .
H18 H 0.2555 0.8693 0.6863 0.123 Uiso 1 1 calc R U . . .
C19 C 0.1827(4) 0.8471(5) 0.5753(6) 0.105(3) Uani 1 1 d D U . . .
H19 H 0.1653 0.8946 0.5692 0.126 Uiso 1 1 calc R U . . .
C20 C 0.1527(4) 0.7954(4) 0.5138(6) 0.100(3) Uani 1 1 d D . . . .
H20 H 0.1160 0.8067 0.4664 0.120 Uiso 1 1 calc R U . . .
C21 C 0.1803(3) 0.7248(3) 0.5262(5) 0.0680(18) Uani 1 1 d D . . . .
C22 C 0.1079(8) 0.6401(9) 0.3906(11) 0.071(3) Uani 0.563(12) 1 d D U P B 1
H22A H 0.0803 0.6826 0.3680 0.085 Uiso 0.563(12) 1 calc R U P B 1
H22B H 0.1253 0.6251 0.3498 0.085 Uiso 0.563(12) 1 calc R U P B 1
C23 C 0.0711(6) 0.5764(7) 0.4080(11) 0.074(3) Uani 0.563(12) 1 d D U P B 1
H23A H 0.0618 0.5879 0.4572 0.088 Uiso 0.563(12) 1 calc R U P B 1
H23B H 0.0310 0.5696 0.3597 0.088 Uiso 0.563(12) 1 calc R U P B 1
C24 C 0.0755(8) 0.4497(7) 0.4508(11) 0.071(3) Uani 0.563(12) 1 d D U P B 1
H24A H 0.0301 0.4573 0.4205 0.085 Uiso 0.563(12) 1 calc R U P B 1
H24B H 0.0853 0.4571 0.5107 0.085 Uiso 0.563(12) 1 calc R U P B 1
C25 C 0.0901(10) 0.3705(8) 0.4383(12) 0.074(3) Uani 0.563(12) 1 d D U P B 1
H25A H 0.0840 0.3405 0.4816 0.089 Uiso 0.563(12) 1 calc R U P B 1
H25B H 0.0593 0.3539 0.3837 0.089 Uiso 0.563(12) 1 calc R U P B 1
C26 C 0.0483(17) 0.1995(16) 0.1530(17) 0.213(10) Uani 0.607(12) 1 d D U P C 1
C27 C 0.0248(15) 0.1293(17) 0.176(2) 0.270(12) Uani 0.607(12) 1 d D U P C 1
H27A H 0.0512 0.0883 0.1748 0.405 Uiso 0.607(12) 1 d R U P C 1
H27B H -0.0180 0.1207 0.1362 0.405 Uiso 0.607(12) 1 d R U P C 1
H27C H 0.0252 0.1337 0.2323 0.405 Uiso 0.607(12) 1 d R U P C 1
C22' C 0.1037(11) 0.6551(10) 0.4207(14) 0.071(3) Uani 0.437(12) 1 d D . P B 2
H22C H 0.0971 0.6903 0.3750 0.085 Uiso 0.437(12) 1 calc R U P B 2
H22D H 0.0740 0.6669 0.4465 0.085 Uiso 0.437(12) 1 calc R U P B 2
C23' C 0.0917(10) 0.5766(9) 0.3852(11) 0.074(3) Uani 0.437(12) 1 d D . P B 2
H23C H 0.0466 0.5715 0.3508 0.088 Uiso 0.437(12) 1 calc R U P B 2
H23D H 0.1140 0.5705 0.3477 0.088 Uiso 0.437(12) 1 calc R U P B 2
C24' C 0.0711(10) 0.4498(10) 0.4103(12) 0.071(3) Uani 0.437(12) 1 d D . P B 2
H24C H 0.0712 0.4387 0.3550 0.085 Uiso 0.437(12) 1 calc R U P B 2
H24D H 0.0275 0.4590 0.4035 0.085 Uiso 0.437(12) 1 calc R U P B 2
C25' C 0.0988(13) 0.3849(12) 0.4705(13) 0.074(3) Uani 0.437(12) 1 d D . P B 2
H25C H 0.0669 0.3470 0.4636 0.089 Uiso 0.437(12) 1 calc R U P B 2
H25D H 0.1169 0.4011 0.5293 0.089 Uiso 0.437(12) 1 calc R U P B 2
C26' C 0.085(2) 0.085(2) 0.168(3) 0.213(10) Uani 0.393(12) 1 d D . P C 2
C27' C 0.127(2) 0.018(2) 0.187(3) 0.270(12) Uani 0.393(12) 1 d D . P C 2
H27D H 0.1584 0.0244 0.1629 0.405 Uiso 0.393(12) 1 d R U P C 2
H27E H 0.1017 -0.0251 0.1620 0.405 Uiso 0.393(12) 1 d R U P C 2
H27F H 0.1480 0.0115 0.2470 0.405 Uiso 0.393(12) 1 d R U P C 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
Ni1 C1 1.875(6) . ?
Ni1 C15 1.876(6) . ?
Ni1 N6' 1.94(3) . ?
Ni1 N3 1.955(5) . ?
Ni1 N6 1.98(2) . ?
F1 P1 1.541(6) . ?
F2 P1 1.588(6) . ?
F3 P1 1.578(6) . ?
F4 P1 1.598(6) . ?
F5 P1 1.579(6) . ?
F6 P1 1.531(6) . ?
F7 P2 1.536(10) . ?
F8 P2 1.605(10) . ?
F9 P2 1.618(9) . ?
F10 P2 1.497(10) . ?
F11 P2 1.534(9) . ?
F12 P2 1.624(8) . ?
F7' P2 1.571(15) . ?
F8' P2 1.511(14) . ?
F9' P2 1.610(13) . ?
F10' P2 1.506(14) . ?
F11' P2 1.506(14) . ?
F12' P2 1.543(12) . ?
N1 C1 1.348(7) . ?
N1 C2 1.386(8) . ?
N1 C25 1.40(2) . ?
N1 C25' 1.55(3) . ?
N2 C1 1.329(7) . ?
N2 C7 1.403(7) . ?
N2 C8 1.450(7) . ?
N3 C9 1.345(7) . ?
N3 C13 1.360(8) . ?
N4 C15 1.326(8) . ?
N4 C16 1.396(7) . ?
N4 C14 1.457(7) . ?
N5 C15 1.343(7) . ?
N5 C22' 1.35(2) . ?
N5 C21 1.369(8) . ?
N5 C22 1.595(19) . ?
N6 C23 1.471(10) . ?
N6 C24 1.472(9) . ?
N6 H6 0.9800 . ?
N7 C26 1.151(9) . ?
N6' C23' 1.469(10) . ?
N6' C24' 1.475(10) . ?
N6' H6' 0.9800 . ?
N7' C26' 1.168(10) . ?
C2 C7 1.376(7) . ?
C2 C3 1.387(7) . ?
C3 C4 1.377(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(7) . ?
C6 H6A 0.9300 . ?
C8 C9 1.513(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.393(8) . ?
C10 C11 1.339(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.354(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.508(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C21 1.380(7) . ?
C16 C17 1.387(7) . ?
C17 C18 1.415(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(7) . ?
C20 H20 0.9300 . ?
C22 C23 1.520(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.497(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.489(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C22' C23' 1.520(10) . ?
C22' H22C 0.9700 . ?
C22' H22D 0.9700 . ?
C23' H23C 0.9700 . ?
C23' H23D 0.9700 . ?
C24' C25' 1.520(10) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C26' C27' 1.495(10) . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 C15 178.3(2) . . ?
C1 Ni1 N6' 93.1(6) . . ?
C15 Ni1 N6' 85.2(6) . . ?
C1 Ni1 N3 91.0(2) . . ?
C15 Ni1 N3 90.7(2) . . ?
N6' Ni1 N3 173.7(7) . . ?
C1 Ni1 N6 85.8(4) . . ?
C15 Ni1 N6 92.5(4) . . ?
N3 Ni1 N6 174.1(5) . . ?
C1 N1 C2 110.1(5) . . ?
C1 N1 C25 127.5(8) . . ?
C2 N1 C25 120.2(7) . . ?
C1 N1 C25' 114.2(10) . . ?
C2 N1 C25' 135.6(10) . . ?
C1 N2 C7 110.4(5) . . ?
C1 N2 C8 121.9(5) . . ?
C7 N2 C8 126.7(5) . . ?
C9 N3 C13 117.1(5) . . ?
C9 N3 Ni1 121.3(4) . . ?
C13 N3 Ni1 121.4(4) . . ?
C15 N4 C16 110.5(5) . . ?
C15 N4 C14 120.6(5) . . ?
C16 N4 C14 128.5(6) . . ?
C15 N5 C22' 128.4(10) . . ?
C15 N5 C21 110.7(6) . . ?
C22' N5 C21 117.5(8) . . ?
C15 N5 C22 116.0(8) . . ?
C21 N5 C22 133.3(8) . . ?
C23 N6 C24 108.1(14) . . ?
C23 N6 Ni1 122.9(11) . . ?
C24 N6 Ni1 114.1(12) . . ?
C23 N6 H6 103.0 . . ?
C24 N6 H6 103.0 . . ?
Ni1 N6 H6 103.0 . . ?
C23' N6' C24' 109.3(16) . . ?
C23' N6' Ni1 106.3(17) . . ?
C24' N6' Ni1 118.3(18) . . ?
C23' N6' H6' 107.5 . . ?
C24' N6' H6' 107.5 . . ?
Ni1 N6' H6' 107.5 . . ?
F6 P1 F1 88.8(4) . . ?
F6 P1 F3 178.7(5) . . ?
F1 P1 F3 91.5(4) . . ?
F6 P1 F5 91.5(4) . . ?
F1 P1 F5 89.9(3) . . ?
F3 P1 F5 89.7(4) . . ?
F6 P1 F2 91.5(4) . . ?
F1 P1 F2 179.7(4) . . ?
F3 P1 F2 88.2(3) . . ?
F5 P1 F2 89.9(3) . . ?
F6 P1 F4 90.3(4) . . ?
F1 P1 F4 90.9(4) . . ?
F3 P1 F4 88.5(3) . . ?
F5 P1 F4 178.1(4) . . ?
F2 P1 F4 89.3(3) . . ?
F10' P2 F11' 88.3(9) . . ?
F10' P2 F8' 94.7(10) . . ?
F11' P2 F8' 97.4(9) . . ?
F10 P2 F7 99.5(7) . . ?
F10 P2 F11 101.0(8) . . ?
F7 P2 F11 92.2(6) . . ?
F10' P2 F12' 170.9(11) . . ?
F11' P2 F12' 95.8(9) . . ?
F8' P2 F12' 92.9(8) . . ?
F10' P2 F7' 86.9(9) . . ?
F11' P2 F7' 84.6(8) . . ?
F8' P2 F7' 177.5(11) . . ?
F12' P2 F7' 85.3(9) . . ?
F10' P2 F9' 85.3(8) . . ?
F11' P2 F9' 167.9(11) . . ?
F8' P2 F9' 93.4(8) . . ?
F12' P2 F9' 89.2(8) . . ?
F7' P2 F9' 84.8(8) . . ?
F10 P2 F8 90.9(6) . . ?
F7 P2 F8 169.6(7) . . ?
F11 P2 F8 85.9(5) . . ?
F10 P2 F9 89.7(6) . . ?
F7 P2 F9 95.4(6) . . ?
F11 P2 F9 165.7(8) . . ?
F8 P2 F9 84.4(5) . . ?
F10 P2 F12 170.0(7) . . ?
F7 P2 F12 85.4(6) . . ?
F11 P2 F12 87.4(7) . . ?
F8 P2 F12 84.3(6) . . ?
F9 P2 F12 81.1(5) . . ?
N2 C1 N1 107.1(5) . . ?
N2 C1 Ni1 124.2(4) . . ?
N1 C1 Ni1 128.7(5) . . ?
C7 C2 N1 106.7(5) . . ?
C7 C2 C3 121.0(6) . . ?
N1 C2 C3 132.3(6) . . ?
C4 C3 C2 117.2(7) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C5 C4 C3 121.2(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 122.4(7) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C7 C6 C5 115.6(7) . . ?
C7 C6 H6A 122.2 . . ?
C5 C6 H6A 122.2 . . ?
C2 C7 C6 122.5(6) . . ?
C2 C7 N2 105.7(5) . . ?
C6 C7 N2 131.7(6) . . ?
N2 C8 C9 112.1(5) . . ?
N2 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N3 C9 C10 121.9(6) . . ?
N3 C9 C8 121.2(5) . . ?
C10 C9 C8 116.9(6) . . ?
C11 C10 C9 120.9(7) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 117.0(7) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 H11 121.5 . . ?
C11 C12 C13 122.7(7) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
N3 C13 C12 120.5(6) . . ?
N3 C13 C14 119.5(5) . . ?
C12 C13 C14 120.1(6) . . ?
N4 C14 C13 110.2(5) . . ?
N4 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
N4 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 N5 106.8(6) . . ?
N4 C15 Ni1 124.6(4) . . ?
N5 C15 Ni1 128.6(5) . . ?
C21 C16 C17 123.2(6) . . ?
C21 C16 N4 105.5(5) . . ?
C17 C16 N4 131.3(6) . . ?
C16 C17 C18 115.1(7) . . ?
C16 C17 H17 122.5 . . ?
C18 C17 H17 122.5 . . ?
C19 C18 C17 121.0(8) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 123.3(8) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C19 C20 C21 116.1(8) . . ?
C19 C20 H20 121.9 . . ?
C21 C20 H20 121.9 . . ?
N5 C21 C16 106.5(5) . . ?
N5 C21 C20 132.2(7) . . ?
C16 C21 C20 121.3(7) . . ?
C23 C22 N5 106.8(12) . . ?
C23 C22 H22A 110.4 . . ?
N5 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
N5 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
N6 C23 C22 109.7(12) . . ?
N6 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
N6 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N6 C24 C25 117.1(14) . . ?
N6 C24 H24A 108.0 . . ?
C25 C24 H24A 108.0 . . ?
N6 C24 H24B 108.0 . . ?
C25 C24 H24B 108.0 . . ?
H24A C24 H24B 107.3 . . ?
N1 C25 C24 116.2(15) . . ?
N1 C25 H25A 108.2 . . ?
C24 C25 H25A 108.2 . . ?
N1 C25 H25B 108.2 . . ?
C24 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
N7 C26 C27 169(3) . . ?
C26 C27 H27A 110.2 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C22' C23' 109.7(17) . . ?
N5 C22' H22C 109.7 . . ?
C23' C22' H22C 109.7 . . ?
N5 C22' H22D 109.7 . . ?
C23' C22' H22D 109.7 . . ?
H22C C22' H22D 108.2 . . ?
N6' C23' C22' 116.7(18) . . ?
N6' C23' H23C 108.1 . . ?
C22' C23' H23C 108.1 . . ?
N6' C23' H23D 108.1 . . ?
C22' C23' H23D 108.1 . . ?
H23C C23' H23D 107.3 . . ?
N6' C24' C25' 107.7(17) . . ?
N6' C24' H24C 110.2 . . ?
C25' C24' H24C 110.2 . . ?
N6' C24' H24D 110.2 . . ?
C25' C24' H24D 110.2 . . ?
H24C C24' H24D 108.5 . . ?
C24' C25' N1 101.6(17) . . ?
C24' C25' H25C 111.4 . . ?
N1 C25' H25C 111.4 . . ?
C24' C25' H25D 111.4 . . ?
N1 C25' H25D 111.4 . . ?
H25C C25' H25D 109.3 . . ?
N7' C26' C27' 162(5) . . ?
C26' C27' H27D 109.4 . . ?
C26' C27' H27E 109.4 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.6 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 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
C7 N2 C1 N1 2.9(7) . . . . ?
C8 N2 C1 N1 172.0(5) . . . . ?
C7 N2 C1 Ni1 -175.8(4) . . . . ?
C8 N2 C1 Ni1 -6.7(8) . . . . ?
C2 N1 C1 N2 -1.8(7) . . . . ?
C25 N1 C1 N2 -164.7(11) . . . . ?
C25' N1 C1 N2 175.6(9) . . . . ?
C2 N1 C1 Ni1 176.8(5) . . . . ?
C25 N1 C1 Ni1 13.9(14) . . . . ?
C25' N1 C1 Ni1 -5.8(11) . . . . ?
N6' Ni1 C1 N2 153.7(8) . . . . ?
N3 Ni1 C1 N2 -31.1(5) . . . . ?
N6 Ni1 C1 N2 143.9(7) . . . . ?
N6' Ni1 C1 N1 -24.7(8) . . . . ?
N3 Ni1 C1 N1 150.5(6) . . . . ?
N6 Ni1 C1 N1 -34.5(7) . . . . ?
C1 N1 C2 C7 0.1(7) . . . . ?
C25 N1 C2 C7 164.4(10) . . . . ?
C25' N1 C2 C7 -176.6(11) . . . . ?
C1 N1 C2 C3 -177.0(7) . . . . ?
C25 N1 C2 C3 -12.7(14) . . . . ?
C25' N1 C2 C3 6.3(16) . . . . ?
C7 C2 C3 C4 2.2(11) . . . . ?
N1 C2 C3 C4 178.9(7) . . . . ?
C2 C3 C4 C5 -1.7(12) . . . . ?
C3 C4 C5 C6 2.4(13) . . . . ?
C4 C5 C6 C7 -3.3(11) . . . . ?
N1 C2 C7 C6 179.1(6) . . . . ?
C3 C2 C7 C6 -3.4(10) . . . . ?
N1 C2 C7 N2 1.6(7) . . . . ?
C3 C2 C7 N2 179.1(6) . . . . ?
C5 C6 C7 C2 3.8(10) . . . . ?
C5 C6 C7 N2 -179.4(6) . . . . ?
C1 N2 C7 C2 -2.8(7) . . . . ?
C8 N2 C7 C2 -171.3(6) . . . . ?
C1 N2 C7 C6 180.0(7) . . . . ?
C8 N2 C7 C6 11.5(11) . . . . ?
C1 N2 C8 C9 49.4(8) . . . . ?
C7 N2 C8 C9 -143.4(5) . . . . ?
C13 N3 C9 C10 -1.9(9) . . . . ?
Ni1 N3 C9 C10 173.1(5) . . . . ?
C13 N3 C9 C8 179.8(5) . . . . ?
Ni1 N3 C9 C8 -5.1(8) . . . . ?
N2 C8 C9 N3 -41.9(8) . . . . ?
N2 C8 C9 C10 139.8(6) . . . . ?
N3 C9 C10 C11 0.1(11) . . . . ?
C8 C9 C10 C11 178.4(7) . . . . ?
C9 C10 C11 C12 1.9(11) . . . . ?
C10 C11 C12 C13 -2.1(12) . . . . ?
C9 N3 C13 C12 1.8(9) . . . . ?
Ni1 N3 C13 C12 -173.3(5) . . . . ?
C9 N3 C13 C14 -178.0(6) . . . . ?
Ni1 N3 C13 C14 7.0(7) . . . . ?
C11 C12 C13 N3 0.2(11) . . . . ?
C11 C12 C13 C14 180.0(7) . . . . ?
C15 N4 C14 C13 51.6(8) . . . . ?
C16 N4 C14 C13 -135.7(6) . . . . ?
N3 C13 C14 N4 -53.2(7) . . . . ?
C12 C13 C14 N4 127.0(6) . . . . ?
C16 N4 C15 N5 0.9(7) . . . . ?
C14 N4 C15 N5 174.8(5) . . . . ?
C16 N4 C15 Ni1 -176.2(4) . . . . ?
C14 N4 C15 Ni1 -2.3(9) . . . . ?
C22' N5 C15 N4 -159.5(14) . . . . ?
C21 N5 C15 N4 -1.2(7) . . . . ?
C22 N5 C15 N4 178.2(7) . . . . ?
C22' N5 C15 Ni1 17.4(16) . . . . ?
C21 N5 C15 Ni1 175.7(5) . . . . ?
C22 N5 C15 Ni1 -4.8(10) . . . . ?
N6' Ni1 C15 N4 140.7(8) . . . . ?
N3 Ni1 C15 N4 -34.5(6) . . . . ?
N6 Ni1 C15 N4 150.5(7) . . . . ?
N6' Ni1 C15 N5 -35.7(8) . . . . ?
N3 Ni1 C15 N5 149.1(6) . . . . ?
N6 Ni1 C15 N5 -26.0(7) . . . . ?
C15 N4 C16 C21 -0.3(7) . . . . ?
C14 N4 C16 C21 -173.6(6) . . . . ?
C15 N4 C16 C17 -179.7(7) . . . . ?
C14 N4 C16 C17 7.0(11) . . . . ?
C21 C16 C17 C18 1.5(10) . . . . ?
N4 C16 C17 C18 -179.2(7) . . . . ?
C16 C17 C18 C19 -1.6(11) . . . . ?
C17 C18 C19 C20 0.7(14) . . . . ?
C18 C19 C20 C21 0.4(13) . . . . ?
C15 N5 C21 C16 1.0(7) . . . . ?
C22' N5 C21 C16 162.0(13) . . . . ?
C22 N5 C21 C16 -178.3(9) . . . . ?
C15 N5 C21 C20 -179.7(7) . . . . ?
C22' N5 C21 C20 -18.7(16) . . . . ?
C22 N5 C21 C20 1.0(14) . . . . ?
C17 C16 C21 N5 179.0(6) . . . . ?
N4 C16 C21 N5 -0.4(7) . . . . ?
C17 C16 C21 C20 -0.4(10) . . . . ?
N4 C16 C21 C20 -179.8(6) . . . . ?
C19 C20 C21 N5 -179.9(7) . . . . ?
C19 C20 C21 C16 -0.6(11) . . . . ?
C15 N5 C22 C23 59.3(13) . . . . ?
C21 N5 C22 C23 -121.4(11) . . . . ?
C24 N6 C23 C22 172.8(12) . . . . ?
Ni1 N6 C23 C22 36(2) . . . . ?
N5 C22 C23 N6 -72.8(18) . . . . ?
C23 N6 C24 C25 157.3(14) . . . . ?
Ni1 N6 C24 C25 -62(2) . . . . ?
C1 N1 C25 C24 -3(2) . . . . ?
C2 N1 C25 C24 -164.3(13) . . . . ?
N6 C24 C25 N1 29(3) . . . . ?
C15 N5 C22' C23' -14(3) . . . . ?
C21 N5 C22' C23' -171.1(13) . . . . ?
C24' N6' C23' C22' 153.2(18) . . . . ?
Ni1 N6' C23' C22' -78(2) . . . . ?
N5 C22' C23' N6' 48(3) . . . . ?
C23' N6' C24' C25' 171.5(19) . . . . ?
Ni1 N6' C24' C25' 50(3) . . . . ?
N6' C24' C25' N1 -85(2) . . . . ?
C1 N1 C25' C24' 62.2(16) . . . . ?
C2 N1 C25' C24' -121.2(14) . . . . ?

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
C27' H27E F7' 0.96 1.92 2.83(4) 157.2 4_545
C25' H25D F2 0.97 2.60 3.51(2) 156.4 6_566
C24' H24C F1 0.97 2.26 3.22(2) 169.1 .
C23' H23D F4 0.97 2.30 3.21(2) 155.2 .
C22' H22D F8' 0.97 2.23 3.00(3) 136.1 3_455
C25 H25A F12 0.97 2.62 3.50(2) 149.8 7_556
C24 H24B F5 0.97 2.63 3.389(16) 135.0 6_566
C24 H24B F2 0.97 2.57 3.405(18) 144.8 6_566
C23 H23B F6 0.97 2.52 3.319(15) 139.2 2
C23 H23A F5 0.97 2.40 3.262(18) 147.2 6_566
C20 H20 F12' 0.93 2.34 3.233(17) 161.5 3_455
C17 H17 F9' 0.93 2.52 3.387(18) 155.3 6_566
C17 H17 F11 0.93 2.63 3.504(14) 156.8 6_566
C14 H14B F7 0.97 2.33 3.246(12) 156.9 6_566
C14 H14A F2 0.97 2.56 3.375(9) 141.9 6_566
C10 H10 F11' 0.93 2.52 3.389(19) 154.9 .
C8 H8B F12 0.97 2.49 3.427(10) 161.5 .
C8 H8A F4 0.97 2.56 3.323(9) 135.3 .
C6 H6A F10' 0.93 2.15 3.082(16) 175.2 .
N6' H6' F5 0.98 2.15 3.12(3) 174.0 6_566
N6 H6 F4 0.98 2.48 3.212(17) 131.6 .
N6 H6 F1 0.98 2.45 3.412(18) 168.6 .

_refine_diff_density_max         0.766
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.092

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1561969'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 F12 N6 P2 Pd'
_chemical_formula_weight         770.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.919(2)
_cell_length_b                   9.073(2)
_cell_length_c                   9.755(3)
_cell_angle_alpha                85.179(4)
_cell_angle_beta                 63.814(3)
_cell_angle_gamma                74.460(3)
_cell_volume                     681.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2333
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.907
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4329
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.328
_diffrn_reflns_theta_max         27.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3045
_reflns_number_gt                2795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+0.4700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3045
_refine_ls_number_parameters     242
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.6819(4) 0.4319(4) 0.2811(4) 0.0361(7) Uani 1 1 d . . . . .
C2 C 0.9059(4) 0.2927(4) 0.0796(4) 0.0419(7) Uani 1 1 d . . . . .
C3 C 0.8275(5) 0.4199(4) 0.0244(4) 0.0401(7) Uani 1 1 d . . . . .
C4 C 0.8889(5) 0.4462(5) -0.1315(4) 0.0502(9) Uani 1 1 d . . . . .
H4 H 0.8370 0.5330 -0.1682 0.060 Uiso 1 1 calc R U . . .
C5 C 1.0297(6) 0.3379(6) -0.2282(5) 0.0584(10) Uani 1 1 d . . . . .
H5 H 1.0740 0.3514 -0.3330 0.070 Uiso 1 1 calc R U . . .
C6 C 1.1077(6) 0.2089(5) -0.1738(5) 0.0613(11) Uani 1 1 d . . . . .
H6 H 1.2017 0.1374 -0.2433 0.074 Uiso 1 1 calc R U . . .
C7 C 1.0498(5) 0.1834(5) -0.0194(5) 0.0541(9) Uani 1 1 d . . . . .
H7 H 1.1041 0.0978 0.0168 0.065 Uiso 1 1 calc R U . . .
F7 F 0.4421(6) 0.1737(5) 0.4239(5) 0.1066(12) Uani 1 1 d . . . . .
F8 F 0.4992(5) 0.2400(6) 0.1837(4) 0.1238(16) Uani 1 1 d . . . . .
F20 F 0.2366(6) 0.3212(4) 0.3707(5) 0.1140(14) Uani 1 1 d . . . . .
F21 F 0.2259(5) 0.0855(5) 0.4357(5) 0.1081(13) Uani 1 1 d . . . . .
F22 F 0.2861(6) 0.1534(5) 0.1949(5) 0.1095(12) Uani 1 1 d . . . . .
F23 F 0.4893(7) -0.0032(5) 0.2554(7) 0.161(2) Uani 1 1 d . . . . .
N1 N 0.6908(4) 0.5015(3) 0.1510(3) 0.0385(6) Uani 1 1 d D . . . .
N2 N 0.8147(3) 0.3052(3) 0.2371(3) 0.0382(6) Uani 1 1 d . . . . .
P1 P 0.36815(13) 0.15812(11) 0.30772(13) 0.0490(3) Uani 1 1 d . . . . .
Pd1 Pd 0.5000 0.5000 0.5000 0.03940(15) Uani 1 2 d S . P . .
C8 C 0.5756(7) 0.6462(7) 0.1417(6) 0.0465(16) Uani 0.830(7) 1 d D U P A 1
H8A H 0.5805 0.6533 0.0401 0.056 Uiso 0.830(7) 1 calc R U P A 1
H8B H 0.6151 0.7301 0.1577 0.056 Uiso 0.830(7) 1 calc R U P A 1
C9 C 0.3924(6) 0.6614(6) 0.2575(5) 0.0463(10) Uani 0.830(7) 1 d D U P A 1
H9A H 0.3171 0.7466 0.2327 0.056 Uiso 0.830(7) 1 calc R U P A 1
H9B H 0.3592 0.5691 0.2530 0.056 Uiso 0.830(7) 1 calc R U P A 1
N3 N 0.3688(4) 0.6869(4) 0.4149(4) 0.0361(8) Uani 0.830(7) 1 d D U P A 1
H3 H 0.4187 0.7721 0.4106 0.043 Uiso 0.830(7) 1 calc R U P A 1
C10 C 0.1788(6) 0.7424(6) 0.5146(5) 0.0453(12) Uani 0.830(7) 1 d D U P A 1
H10A H 0.1262 0.6574 0.5348 0.054 Uiso 0.830(7) 1 calc R U P A 1
H10B H 0.1263 0.8181 0.4615 0.054 Uiso 0.830(7) 1 calc R U P A 1
C11 C 0.1444(11) 0.8119(7) 0.6630(6) 0.0512(13) Uani 0.830(7) 1 d D U P A 1
H11A H 0.2137 0.8843 0.6428 0.061 Uiso 0.830(7) 1 calc R U P A 1
H11B H 0.0236 0.8674 0.7143 0.061 Uiso 0.830(7) 1 calc R U P A 1
C8' C 0.552(3) 0.625(3) 0.139(2) 0.046(4) Uani 0.170(7) 1 d D U P A 2
H8'1 H 0.4831 0.5813 0.1081 0.055 Uiso 0.170(7) 1 calc R U P A 2
H8'2 H 0.6022 0.6943 0.0621 0.055 Uiso 0.170(7) 1 calc R U P A 2
C9' C 0.436(2) 0.7131(18) 0.293(2) 0.042(3) Uani 0.170(7) 1 d D U P A 2
H9'1 H 0.5057 0.7516 0.3274 0.051 Uiso 0.170(7) 1 calc R U P A 2
H9'2 H 0.3520 0.7999 0.2811 0.051 Uiso 0.170(7) 1 calc R U P A 2
N3' N 0.346(2) 0.613(2) 0.4079(18) 0.041(3) Uani 0.170(7) 1 d D U P A 2
H3' H 0.3339 0.5360 0.3511 0.050 Uiso 0.170(7) 1 calc R U P A 2
C10' C 0.171(2) 0.691(3) 0.5139(16) 0.046(3) Uani 0.170(7) 1 d D U P A 2
H10C H 0.1055 0.6155 0.5588 0.055 Uiso 0.170(7) 1 calc R U P A 2
H10D H 0.1164 0.7585 0.4567 0.055 Uiso 0.170(7) 1 calc R U P A 2
C11' C 0.158(5) 0.784(3) 0.640(2) 0.050(4) Uani 0.170(7) 1 d D U P A 2
H11C H 0.2424 0.8435 0.5970 0.060 Uiso 0.170(7) 1 calc R U P A 2
H11D H 0.0442 0.8549 0.6840 0.060 Uiso 0.170(7) 1 calc R U 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 N2 1.346(4) . ?
C1 N1 1.349(4) . ?
C1 Pd1 2.050(3) . ?
C2 C3 1.381(5) . ?
C2 N2 1.383(5) . ?
C2 C7 1.396(5) . ?
C3 N1 1.379(5) . ?
C3 C4 1.395(5) . ?
C4 C5 1.371(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
F7 P1 1.574(3) . ?
F8 P1 1.564(3) . ?
F20 P1 1.590(4) . ?
F21 P1 1.585(3) . ?
F22 P1 1.576(4) . ?
F23 P1 1.537(4) . ?
N1 C8 1.458(6) . ?
N1 C8' 1.467(16) . ?
N2 C11' 1.461(16) 2_666 ?
N2 C11 1.464(5) 2_666 ?
Pd1 N3' 1.984(16) . ?
Pd1 N3' 1.984(16) 2_666 ?
Pd1 C1 2.050(3) 2_666 ?
Pd1 N3 2.119(3) . ?
Pd1 N3 2.119(3) 2_666 ?
C8 C9 1.497(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.485(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N3 C10 1.497(5) . ?
N3 H3 0.9800 . ?
C10 C11 1.498(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.464(5) 2_666 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C8' C9' 1.535(18) . ?
C8' H8'1 0.9700 . ?
C8' H8'2 0.9700 . ?
C9' N3' 1.467(17) . ?
C9' H9'1 0.9700 . ?
C9' H9'2 0.9700 . ?
N3' C10' 1.454(16) . ?
N3' H3' 0.9800 . ?
C10' C11' 1.494(19) . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C11' N2 1.461(16) 2_666 ?
C11' H11C 0.9700 . ?
C11' H11D 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
N2 C1 N1 105.7(3) . . ?
N2 C1 Pd1 126.9(2) . . ?
N1 C1 Pd1 127.4(2) . . ?
C3 C2 N2 106.4(3) . . ?
C3 C2 C7 121.0(4) . . ?
N2 C2 C7 132.6(4) . . ?
N1 C3 C2 105.9(3) . . ?
N1 C3 C4 132.2(3) . . ?
C2 C3 C4 121.9(4) . . ?
C5 C4 C3 116.7(4) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 121.9(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C2 116.6(4) . . ?
C6 C7 H7 121.7 . . ?
C2 C7 H7 121.7 . . ?
C1 N1 C3 111.2(3) . . ?
C1 N1 C8 125.6(3) . . ?
C3 N1 C8 123.2(3) . . ?
C1 N1 C8' 124.8(8) . . ?
C3 N1 C8' 122.3(8) . . ?
C1 N2 C2 110.8(3) . . ?
C1 N2 C11' 116.1(11) . 2_666 ?
C2 N2 C11' 132.9(12) . 2_666 ?
C1 N2 C11 126.4(3) . 2_666 ?
C2 N2 C11 122.6(3) . 2_666 ?
F23 P1 F8 94.1(3) . . ?
F23 P1 F7 91.0(3) . . ?
F8 P1 F7 90.7(2) . . ?
F23 P1 F22 92.7(3) . . ?
F8 P1 F22 89.0(2) . . ?
F7 P1 F22 176.3(3) . . ?
F23 P1 F21 89.6(3) . . ?
F8 P1 F21 176.2(3) . . ?
F7 P1 F21 90.0(2) . . ?
F22 P1 F21 90.1(2) . . ?
F23 P1 F20 176.8(3) . . ?
F8 P1 F20 89.0(3) . . ?
F7 P1 F20 88.0(2) . . ?
F22 P1 F20 88.3(3) . . ?
F21 P1 F20 87.4(2) . . ?
N3' Pd1 N3' 180.0 . 2_666 ?
N3' Pd1 C1 86.6(4) . . ?
N3' Pd1 C1 93.4(4) 2_666 . ?
N3' Pd1 C1 93.4(4) . 2_666 ?
N3' Pd1 C1 86.6(4) 2_666 2_666 ?
C1 Pd1 C1 180.0 . 2_666 ?
C1 Pd1 N3 89.95(13) . . ?
C1 Pd1 N3 90.05(13) 2_666 . ?
C1 Pd1 N3 90.05(13) . 2_666 ?
C1 Pd1 N3 89.95(13) 2_666 2_666 ?
N3 Pd1 N3 180.0 . 2_666 ?
N1 C8 C9 112.1(4) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N3 C9 C8 111.9(4) . . ?
N3 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 N3 C10 107.8(3) . . ?
C9 N3 Pd1 114.8(3) . . ?
C10 N3 Pd1 114.7(2) . . ?
C9 N3 H3 106.3 . . ?
C10 N3 H3 106.3 . . ?
Pd1 N3 H3 106.3 . . ?
N3 C10 C11 111.3(5) . . ?
N3 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 C10 111.4(4) 2_666 . ?
N2 C11 H11A 109.3 2_666 . ?
C10 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 2_666 . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N1 C8' C9' 110.7(14) . . ?
N1 C8' H8'1 109.5 . . ?
C9' C8' H8'1 109.5 . . ?
N1 C8' H8'2 109.5 . . ?
C9' C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 108.1 . . ?
N3' C9' C8' 110.3(15) . . ?
N3' C9' H9'1 109.6 . . ?
C8' C9' H9'1 109.6 . . ?
N3' C9' H9'2 109.6 . . ?
C8' C9' H9'2 109.6 . . ?
H9'1 C9' H9'2 108.1 . . ?
C10' N3' C9' 113.3(14) . . ?
C10' N3' Pd1 116.4(12) . . ?
C9' N3' Pd1 108.2(13) . . ?
C10' N3' H3' 106.1 . . ?
C9' N3' H3' 106.1 . . ?
Pd1 N3' H3' 106.1 . . ?
N3' C10' C11' 115.1(17) . . ?
N3' C10' H10C 108.5 . . ?
C11' C10' H10C 108.5 . . ?
N3' C10' H10D 108.5 . . ?
C11' C10' H10D 108.5 . . ?
H10C C10' H10D 107.5 . . ?
N2 C11' C10' 115.0(17) 2_666 . ?
N2 C11' H11C 108.5 2_666 . ?
C10' C11' H11C 108.5 . . ?
N2 C11' H11D 108.5 2_666 . ?
C10' C11' H11D 108.5 . . ?
H11C C11' H11D 107.5 . . ?

_refine_diff_density_max         0.652
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.093

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1561968'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H24 F12 N6 P2 Pd'
_chemical_formula_weight         804.84

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9687(9)
_cell_length_b                   11.3949(9)
_cell_length_c                   12.2882(9)
_cell_angle_alpha                99.532(2)
_cell_angle_beta                 91.502(2)
_cell_angle_gamma                104.897(2)
_cell_volume                     1459.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3903
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.852
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13143
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.290
_diffrn_reflns_theta_max         27.435
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6621
_reflns_number_gt                4649
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+0.9658P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6621
_refine_ls_number_parameters     546
_refine_ls_number_restraints     2364
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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_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 0.8800(5) 0.8854(4) 0.8071(4) 0.0388(11) Uani 1 1 d . . . . .
C2 C 1.0852(5) 0.9840(4) 0.8466(4) 0.0434(12) Uani 1 1 d . . . . .
C3 C 1.0147(5) 1.0664(4) 0.8791(4) 0.0475(13) Uani 1 1 d . . . . .
C4 C 1.0730(6) 1.1894(5) 0.9246(5) 0.0600(16) Uani 1 1 d . . . . .
H4 H 1.0258 1.2471 0.9476 0.072 Uiso 1 1 calc R U . . .
C5 C 1.2033(7) 1.2219(6) 0.9340(5) 0.0713(19) Uani 1 1 d . . . . .
H5 H 1.2467 1.3048 0.9644 0.086 Uiso 1 1 calc R U . . .
C6 C 1.2732(6) 1.1397(6) 0.9014(5) 0.0719(19) Uani 1 1 d . . . . .
H6 H 1.3629 1.1675 0.9096 0.086 Uiso 1 1 calc R U . . .
C7 C 1.2165(6) 1.0176(5) 0.8569(5) 0.0589(15) Uani 1 1 d . . . . .
H7 H 1.2644 0.9602 0.8347 0.071 Uiso 1 1 calc R U . . .
C8 C 1.0247(5) 0.7628(4) 0.7427(4) 0.0439(12) Uani 1 1 d . . . . .
H8A H 1.1129 0.7651 0.7646 0.053 Uiso 1 1 calc R U . . .
H8B H 1.0211 0.7689 0.6633 0.053 Uiso 1 1 calc R U . . .
C9 C 0.9408(5) 0.6388(4) 0.7552(4) 0.0380(11) Uani 1 1 d . . . . .
C10 C 1.0004(5) 0.5459(4) 0.7559(4) 0.0479(13) Uani 1 1 d . . . . .
H10 H 1.0898 0.5636 0.7555 0.058 Uiso 1 1 calc R U . . .
C11 C 0.9297(6) 0.4282(5) 0.7571(5) 0.0608(16) Uani 1 1 d . . . . .
H11 H 0.9691 0.3626 0.7540 0.073 Uiso 1 1 calc R U . . .
C12 C 0.8012(5) 0.4061(4) 0.7627(5) 0.0504(14) Uani 1 1 d . . . . .
H12 H 0.7513 0.3250 0.7648 0.060 Uiso 1 1 calc R U . . .
C13 C 0.7447(5) 0.5006(4) 0.7653(4) 0.0386(11) Uani 1 1 d . . . . .
C14 C 0.6053(4) 0.4753(4) 0.7801(4) 0.0420(12) Uani 1 1 d . . . . .
H14A H 0.5706 0.3858 0.7792 0.050 Uiso 1 1 calc R U . . .
H14B H 0.5931 0.5195 0.8537 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5699(4) 0.6266(4) 0.6726(4) 0.0364(11) Uani 1 1 d . . . . .
C16 C 0.3757(5) 0.5347(4) 0.5908(4) 0.0417(12) Uani 1 1 d . . . . .
C17 C 0.4118(5) 0.4524(4) 0.6485(4) 0.0412(12) Uani 1 1 d . . . . .
C18 C 0.3318(5) 0.3369(5) 0.6526(5) 0.0544(15) Uani 1 1 d . . . . .
H18 H 0.3568 0.2797 0.6905 0.065 Uiso 1 1 calc R U . . .
C19 C 0.2134(6) 0.3105(6) 0.5978(6) 0.0696(19) Uani 1 1 d . . . . .
H19 H 0.1547 0.2333 0.5990 0.084 Uiso 1 1 calc R U . . .
C20 C 0.1782(6) 0.3936(6) 0.5414(5) 0.0652(17) Uani 1 1 d . . . . .
H20 H 0.0959 0.3714 0.5050 0.078 Uiso 1 1 calc R U . . .
C21 C 0.2583(5) 0.5076(5) 0.5359(4) 0.0536(14) Uani 1 1 d . . . . .
H21 H 0.2337 0.5640 0.4967 0.064 Uiso 1 1 calc R U . . .
C22 C 0.4833(5) 0.7600(4) 0.5765(4) 0.0483(13) Uani 1 1 d . . . . .
H22A H 0.4017 0.7564 0.5381 0.058 Uiso 1 1 calc R U . . .
H22B H 0.5502 0.7780 0.5245 0.058 Uiso 1 1 calc R U . . .
C23 C 0.5108(5) 0.8614(4) 0.6756(5) 0.0497(13) Uani 1 1 d . . . . .
H23A H 0.4942 0.9360 0.6536 0.060 Uiso 1 1 calc R U . . .
H23B H 0.4517 0.8363 0.7322 0.060 Uiso 1 1 calc R U . . .
C24 C 0.6582(5) 0.9785(4) 0.8329(5) 0.0548(15) Uani 1 1 d . . . . .
H24A H 0.6361 0.9288 0.8918 0.066 Uiso 1 1 calc R U . . .
H24B H 0.5972 1.0291 0.8317 0.066 Uiso 1 1 calc R U . . .
C25 C 0.7860(5) 1.0623(4) 0.8622(5) 0.0559(15) Uani 1 1 d . . . . .
H25A H 0.8005 1.1246 0.8133 0.067 Uiso 1 1 calc R U . . .
H25B H 0.7888 1.1067 0.9391 0.067 Uiso 1 1 calc R U . . .
N1 N 0.8886(4) 1.0034(3) 0.8542(3) 0.0417(10) Uani 1 1 d . . . . .
N2 N 0.9965(4) 0.8714(3) 0.8048(3) 0.0407(10) Uani 1 1 d . . . . .
N3 N 0.8139(4) 0.6172(3) 0.7584(3) 0.0336(9) Uani 1 1 d . . . . .
N4 N 0.5338(4) 0.5118(3) 0.6962(3) 0.0369(9) Uani 1 1 d . . . . .
N5 N 0.4775(4) 0.6405(3) 0.6079(3) 0.0364(9) Uani 1 1 d . . . . .
N6 N 0.6423(4) 0.8938(4) 0.7259(4) 0.0415(10) Uani 1 1 d . . . . .
H6A H 0.686(5) 0.928(4) 0.673(4) 0.050 Uiso 1 1 d . U . . .
Pd1 Pd 0.72542(3) 0.75356(3) 0.74073(3) 0.03201(12) Uani 1 1 d . . . . .
P1B P 0.8098(4) 0.0975(4) 0.5146(4) 0.0460(11) Uani 0.687(6) 1 d D U P A 1
F1B F 0.6893(7) 0.1123(7) 0.5803(7) 0.091(2) Uani 0.687(6) 1 d D U P A 1
F2B F 0.9307(5) 0.0875(6) 0.4540(5) 0.0761(19) Uani 0.687(6) 1 d D U P A 1
F3B F 0.8431(6) 0.2403(4) 0.5076(5) 0.0892(19) Uani 0.687(6) 1 d D U P A 1
F4B F 0.8915(6) 0.1338(6) 0.6306(5) 0.101(2) Uani 0.687(6) 1 d D U P A 1
F5B F 0.7781(7) -0.0408(4) 0.5294(6) 0.093(2) Uani 0.687(6) 1 d D U P A 1
F6B F 0.7290(6) 0.0692(8) 0.4037(5) 0.110(2) Uani 0.687(6) 1 d D U P A 1
P1Y P 0.8001(11) 0.0854(10) 0.5037(10) 0.079(4) Uani 0.313(6) 1 d D U P A 2
F1Y F 0.7096(14) 0.1328(15) 0.5883(12) 0.093(5) Uani 0.313(6) 1 d D U P A 2
F2Y F 0.8883(12) 0.0365(12) 0.4185(10) 0.081(4) Uani 0.313(6) 1 d D U P A 2
F3Y F 0.9097(11) 0.2009(11) 0.5525(12) 0.111(4) Uani 0.313(6) 1 d D U P A 2
F4Y F 0.8387(12) 0.0093(13) 0.5896(10) 0.082(3) Uani 0.313(6) 1 d D U P A 2
F5Y F 0.6875(11) -0.0308(10) 0.4541(12) 0.108(4) Uani 0.313(6) 1 d D U P A 2
F6Y F 0.7605(11) 0.1581(12) 0.4163(10) 0.073(3) Uani 0.313(6) 1 d D U P A 2
P1A P 0.3490(3) 0.6859(3) 0.9453(3) 0.0405(9) Uani 0.770(11) 1 d D U P B 3
F1A F 0.4895(5) 0.6840(7) 0.9234(6) 0.091(2) Uani 0.770(11) 1 d D U P B 3
F2A F 0.2091(5) 0.6949(7) 0.9641(5) 0.0785(19) Uani 0.770(11) 1 d D U P B 3
F3A F 0.3138(6) 0.6524(7) 0.8169(4) 0.0837(19) Uani 0.770(11) 1 d D U P B 3
F4A F 0.3866(7) 0.8293(4) 0.9363(5) 0.0759(18) Uani 0.770(11) 1 d D U P B 3
F5A F 0.3868(8) 0.7279(6) 1.0744(4) 0.0761(19) Uani 0.770(11) 1 d D U P B 3
F6A F 0.3114(9) 0.5488(4) 0.9577(6) 0.110(2) Uani 0.770(11) 1 d D U P B 3
P1Z P 0.3462(14) 0.6748(13) 0.9432(12) 0.075(4) Uani 0.230(11) 1 d D U P B 4
F1Z F 0.3767(19) 0.5599(14) 0.9813(15) 0.072(4) Uani 0.230(11) 1 d D U P B 4
F2Z F 0.317(2) 0.7901(17) 0.9049(15) 0.085(4) Uani 0.230(11) 1 d D U P B 4
F3Z F 0.3004(18) 0.5948(18) 0.8246(12) 0.075(5) Uani 0.230(11) 1 d D U P B 4
F4Z F 0.4850(14) 0.7172(17) 0.9065(18) 0.071(5) Uani 0.230(11) 1 d D U P B 4
F5Z F 0.391(2) 0.7539(16) 1.0630(13) 0.066(5) Uani 0.230(11) 1 d D U P B 4
F6Z F 0.2074(13) 0.634(2) 0.9794(15) 0.078(5) Uani 0.230(11) 1 d D U P B 4


_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 N2 1.328(6) . ?
C1 N1 1.351(5) . ?
C1 Pd1 2.002(5) . ?
C2 C3 1.380(7) . ?
C2 C7 1.388(7) . ?
C2 N2 1.403(6) . ?
C3 N1 1.385(6) . ?
C3 C4 1.395(6) . ?
C4 C5 1.378(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N2 1.451(6) . ?
C8 C9 1.510(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.353(6) . ?
C9 C10 1.381(6) . ?
C10 C11 1.369(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(6) . ?
C12 H12 0.9500 . ?
C13 N3 1.368(5) . ?
C13 C14 1.503(6) . ?
C14 N4 1.455(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N5 1.329(6) . ?
C15 N4 1.349(5) . ?
C15 Pd1 1.990(4) . ?
C16 C21 1.374(7) . ?
C16 C17 1.391(7) . ?
C16 N5 1.399(6) . ?
C17 C18 1.392(6) . ?
C17 N4 1.397(6) . ?
C18 C19 1.384(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 N5 1.462(6) . ?
C22 C23 1.498(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N6 1.485(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N6 1.474(6) . ?
C24 C25 1.476(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N1 1.448(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N3 Pd1 2.069(4) . ?
N6 Pd1 2.062(4) . ?
N6 H6A 0.90(5) . ?
P1B F6B 1.546(6) . ?
P1B F2B 1.558(6) . ?
P1B F5B 1.567(6) . ?
P1B F3B 1.591(6) . ?
P1B F1B 1.598(6) . ?
P1B F4B 1.598(6) . ?
P1Y F3Y 1.557(11) . ?
P1Y F2Y 1.575(11) . ?
P1Y F6Y 1.576(11) . ?
P1Y F1Y 1.581(11) . ?
P1Y F5Y 1.582(11) . ?
P1Y F4Y 1.586(11) . ?
P1A F6A 1.544(5) . ?
P1A F3A 1.575(5) . ?
P1A F1A 1.576(5) . ?
P1A F2A 1.585(5) . ?
P1A F5A 1.590(5) . ?
P1A F4A 1.603(5) . ?
P1Z F1Z 1.570(12) . ?
P1Z F2Z 1.571(12) . ?
P1Z F6Z 1.571(12) . ?
P1Z F4Z 1.577(12) . ?
P1Z F3Z 1.580(12) . ?
P1Z F5Z 1.586(12) . ?

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
N2 C1 N1 107.7(4) . . ?
N2 C1 Pd1 123.9(3) . . ?
N1 C1 Pd1 128.3(4) . . ?
C3 C2 C7 122.6(5) . . ?
C3 C2 N2 105.3(4) . . ?
C7 C2 N2 132.1(5) . . ?
C2 C3 N1 107.3(4) . . ?
C2 C3 C4 121.1(5) . . ?
N1 C3 C4 131.5(5) . . ?
C5 C4 C3 115.8(6) . . ?
C5 C4 H4 122.1 . . ?
C3 C4 H4 122.1 . . ?
C6 C5 C4 122.9(5) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C7 121.7(6) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 115.8(6) . . ?
C6 C7 H7 122.1 . . ?
C2 C7 H7 122.1 . . ?
N2 C8 C9 117.2(4) . . ?
N2 C8 H8A 108.0 . . ?
C9 C8 H8A 108.0 . . ?
N2 C8 H8B 108.0 . . ?
C9 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
N3 C9 C10 121.6(4) . . ?
N3 C9 C8 122.4(4) . . ?
C10 C9 C8 115.9(4) . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.1(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N3 C13 C12 121.0(5) . . ?
N3 C13 C14 120.1(4) . . ?
C12 C13 C14 118.8(4) . . ?
N4 C14 C13 114.3(4) . . ?
N4 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
N4 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
N5 C15 N4 107.6(4) . . ?
N5 C15 Pd1 128.1(3) . . ?
N4 C15 Pd1 123.9(4) . . ?
C21 C16 C17 122.1(5) . . ?
C21 C16 N5 132.2(5) . . ?
C17 C16 N5 105.6(4) . . ?
C16 C17 C18 121.9(5) . . ?
C16 C17 N4 106.3(4) . . ?
C18 C17 N4 131.8(5) . . ?
C19 C18 C17 115.7(6) . . ?
C19 C18 H18 122.1 . . ?
C17 C18 H18 122.1 . . ?
C18 C19 C20 121.8(6) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 122.5(6) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C16 C21 C20 116.0(6) . . ?
C16 C21 H21 122.0 . . ?
C20 C21 H21 122.0 . . ?
N5 C22 C23 111.4(4) . . ?
N5 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
N5 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
N6 C23 C22 114.2(4) . . ?
N6 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
N6 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
N6 C24 C25 115.5(5) . . ?
N6 C24 H24A 108.4 . . ?
C25 C24 H24A 108.4 . . ?
N6 C24 H24B 108.4 . . ?
C25 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
N1 C25 C24 115.3(4) . . ?
N1 C25 H25A 108.4 . . ?
C24 C25 H25A 108.4 . . ?
N1 C25 H25B 108.4 . . ?
C24 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C1 N1 C3 109.3(4) . . ?
C1 N1 C25 126.2(4) . . ?
C3 N1 C25 123.8(4) . . ?
C1 N2 C2 110.3(4) . . ?
C1 N2 C8 122.5(4) . . ?
C2 N2 C8 125.7(4) . . ?
C9 N3 C13 118.4(4) . . ?
C9 N3 Pd1 120.7(3) . . ?
C13 N3 Pd1 120.8(3) . . ?
C15 N4 C17 109.7(4) . . ?
C15 N4 C14 120.7(4) . . ?
C17 N4 C14 128.1(4) . . ?
C15 N5 C16 110.7(4) . . ?
C15 N5 C22 120.6(4) . . ?
C16 N5 C22 128.1(4) . . ?
C24 N6 C23 111.9(4) . . ?
C24 N6 Pd1 109.5(3) . . ?
C23 N6 Pd1 118.8(3) . . ?
C24 N6 H6A 113(3) . . ?
C23 N6 H6A 101(3) . . ?
Pd1 N6 H6A 102(3) . . ?
C15 Pd1 C1 178.1(2) . . ?
C15 Pd1 N6 91.29(18) . . ?
C1 Pd1 N6 86.95(18) . . ?
C15 Pd1 N3 90.59(17) . . ?
C1 Pd1 N3 91.17(17) . . ?
N6 Pd1 N3 178.12(16) . . ?
F6B P1B F2B 91.8(4) . . ?
F6B P1B F5B 94.1(5) . . ?
F2B P1B F5B 92.2(3) . . ?
F6B P1B F3B 89.0(4) . . ?
F2B P1B F3B 89.4(3) . . ?
F5B P1B F3B 176.5(5) . . ?
F6B P1B F1B 90.0(4) . . ?
F2B P1B F1B 177.7(5) . . ?
F5B P1B F1B 89.1(4) . . ?
F3B P1B F1B 89.2(4) . . ?
F6B P1B F4B 176.9(5) . . ?
F2B P1B F4B 89.7(4) . . ?
F5B P1B F4B 88.5(4) . . ?
F3B P1B F4B 88.3(4) . . ?
F1B P1B F4B 88.4(4) . . ?
F3Y P1Y F2Y 91.2(7) . . ?
F3Y P1Y F6Y 89.8(7) . . ?
F2Y P1Y F6Y 89.2(7) . . ?
F3Y P1Y F1Y 89.7(8) . . ?
F2Y P1Y F1Y 179.1(10) . . ?
F6Y P1Y F1Y 90.7(8) . . ?
F3Y P1Y F5Y 179.3(9) . . ?
F2Y P1Y F5Y 89.3(7) . . ?
F6Y P1Y F5Y 89.7(7) . . ?
F1Y P1Y F5Y 89.8(7) . . ?
F3Y P1Y F4Y 91.4(8) . . ?
F2Y P1Y F4Y 90.1(7) . . ?
F6Y P1Y F4Y 178.6(9) . . ?
F1Y P1Y F4Y 90.0(8) . . ?
F5Y P1Y F4Y 89.1(7) . . ?
F6A P1A F3A 92.2(4) . . ?
F6A P1A F1A 92.5(4) . . ?
F3A P1A F1A 89.4(3) . . ?
F6A P1A F2A 90.7(4) . . ?
F3A P1A F2A 89.3(3) . . ?
F1A P1A F2A 176.6(4) . . ?
F6A P1A F5A 91.1(3) . . ?
F3A P1A F5A 176.8(4) . . ?
F1A P1A F5A 90.4(3) . . ?
F2A P1A F5A 90.6(3) . . ?
F6A P1A F4A 178.2(4) . . ?
F3A P1A F4A 89.3(3) . . ?
F1A P1A F4A 88.5(3) . . ?
F2A P1A F4A 88.3(3) . . ?
F5A P1A F4A 87.4(3) . . ?
F1Z P1Z F2Z 179.5(10) . . ?
F1Z P1Z F6Z 90.6(8) . . ?
F2Z P1Z F6Z 90.0(8) . . ?
F1Z P1Z F4Z 90.3(8) . . ?
F2Z P1Z F4Z 89.2(8) . . ?
F6Z P1Z F4Z 179.2(10) . . ?
F1Z P1Z F3Z 89.4(8) . . ?
F2Z P1Z F3Z 90.7(8) . . ?
F6Z P1Z F3Z 89.4(8) . . ?
F4Z P1Z F3Z 90.6(8) . . ?
F1Z P1Z F5Z 90.2(8) . . ?
F2Z P1Z F5Z 89.7(8) . . ?
F6Z P1Z F5Z 90.0(8) . . ?
F4Z P1Z F5Z 90.0(8) . . ?
F3Z P1Z F5Z 179.3(11) . . ?

_refine_diff_density_max         0.873
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1561970'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 N6 Pt, 2(P F6)'
_chemical_formula_sum            'C22 H26 F12 N6 P2 Pt'
_chemical_formula_weight         859.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.878(2)
_cell_length_b                   9.179(2)
_cell_length_c                   9.616(2)
_cell_angle_alpha                82.780(4)
_cell_angle_beta                 64.264(4)
_cell_angle_gamma                74.900(4)
_cell_volume                     681.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3259
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.67

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    5.375
_shelx_estimated_absorpt_T_min   0.371
_shelx_estimated_absorpt_T_max   0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4578
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4729
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.298
_diffrn_reflns_theta_max         27.848
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3188
_reflns_number_gt                3170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+0.4852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3188
_refine_ls_number_parameters     276
_refine_ls_number_restraints     1022
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.5392(5) 0.5708(5) 0.2795(5) 0.0392(9) Uani 1 1 d . . . . .
C2 C 0.5169(6) 0.7104(5) 0.0750(5) 0.0422(9) Uani 1 1 d . . . . .
C3 C 0.6486(5) 0.5841(5) 0.0193(5) 0.0412(9) Uani 1 1 d . . . . .
C4 C 0.7429(6) 0.5590(6) -0.1392(6) 0.0502(11) Uani 1 1 d . . . . .
H4A H 0.8319 0.4741 -0.1769 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6982(7) 0.6653(7) -0.2363(6) 0.0592(13) Uani 1 1 d . . . . .
H5A H 0.7574 0.6515 -0.3424 0.071 Uiso 1 1 calc R U . . .
C6 C 0.5666(8) 0.7936(7) -0.1807(7) 0.0599(13) Uani 1 1 d . . . . .
H6A H 0.5415 0.8641 -0.2505 0.072 Uiso 1 1 calc R U . . .
C7 C 0.4717(7) 0.8190(6) -0.0232(6) 0.0545(11) Uani 1 1 d . . . . .
H7A H 0.3828 0.9041 0.0143 0.065 Uiso 1 1 calc R U . . .
N1 N 0.6601(4) 0.5018(4) 0.1465(4) 0.0402(7) Uani 1 1 d . . . . .
N2 N 0.4517(4) 0.6965(4) 0.2351(4) 0.0391(7) Uani 1 1 d D . . . .
Pt1 Pt 0.5000 0.5000 0.5000 0.03595(9) Uani 1 2 d S . P . .
P1 P 0.1727(14) 0.1430(12) 0.6993(12) 0.057(3) Uani 0.43(2) 1 d D U P A 1
F1 F -0.0107(15) 0.121(2) 0.8147(17) 0.100(4) Uani 0.43(2) 1 d D U P A 1
F2 F 0.3564(14) 0.1700(18) 0.5795(15) 0.080(3) Uani 0.43(2) 1 d D U P A 1
F3 F 0.143(2) 0.1055(16) 0.5567(15) 0.077(3) Uani 0.43(2) 1 d D U P A 1
F4 F 0.0930(19) 0.3168(12) 0.678(2) 0.107(5) Uani 0.43(2) 1 d D U P A 1
F5 F 0.2070(19) 0.1799(18) 0.8361(14) 0.087(3) Uani 0.43(2) 1 d D U P A 1
F6 F 0.2536(17) -0.0292(10) 0.7150(17) 0.079(3) Uani 0.43(2) 1 d D U P A 1
P1' P 0.1662(8) 0.1540(8) 0.7057(8) 0.0434(15) Uani 0.57(2) 1 d D U P A 2
F1' F -0.0329(10) 0.1712(12) 0.8097(11) 0.072(2) Uani 0.57(2) 1 d D U P A 2
F2' F 0.3627(12) 0.1437(14) 0.5998(16) 0.100(4) Uani 0.57(2) 1 d D U P A 2
F3' F 0.1521(17) 0.0709(14) 0.5779(14) 0.092(3) Uani 0.57(2) 1 d D U P A 2
F4' F 0.1185(14) 0.3139(10) 0.6250(12) 0.082(3) Uani 0.57(2) 1 d D U P A 2
F5' F 0.1722(13) 0.2489(16) 0.8297(10) 0.084(3) Uani 0.57(2) 1 d D U P A 2
F6' F 0.2122(15) -0.0006(12) 0.7817(19) 0.117(4) Uani 0.57(2) 1 d D U P A 2
C8 C 0.3127(6) 0.8090(5) 0.3388(6) 0.0532(11) Uani 0.859(10) 1 d D U P B 3
H8A H 0.2451 0.8676 0.2856 0.064 Uiso 0.859(10) 1 calc R U P B 3
H8B H 0.3606 0.8773 0.3682 0.064 Uiso 0.859(10) 1 calc R U P B 3
C9 C 0.1990(7) 0.7378(10) 0.4806(6) 0.0532(15) Uani 0.859(10) 1 d D U P B 3
H9A H 0.1714 0.6540 0.4518 0.064 Uiso 0.859(10) 1 calc R U P B 3
H9B H 0.0925 0.8110 0.5336 0.064 Uiso 0.859(10) 1 calc R U P B 3
N3 N 0.2862(5) 0.6823(5) 0.5872(5) 0.0384(10) Uani 0.859(10) 1 d D U P B 3
H3 H 0.317(8) 0.760(7) 0.609(7) 0.046 Uiso 0.859(10) 1 d . U P B 3
C10 C 0.1511(6) 0.6550(7) 0.7397(6) 0.0499(14) Uani 0.859(10) 1 d D U P B 3
H10A H 0.1160 0.5647 0.7353 0.060 Uiso 0.859(10) 1 calc R U P B 3
H10B H 0.0517 0.7391 0.7634 0.060 Uiso 0.859(10) 1 calc R U P B 3
C11 C 0.2105(6) 0.6365(5) 0.8657(5) 0.0515(11) Uani 0.859(10) 1 d D U P B 3
H11A H 0.2574 0.7218 0.8627 0.062 Uiso 0.859(10) 1 calc R U P B 3
H11B H 0.1126 0.6368 0.9645 0.062 Uiso 0.859(10) 1 calc R U P B 3
C8' C 0.3127(6) 0.8090(5) 0.3388(6) 0.0532(11) Uani 0.141(10) 1 d D U P B 4
H8'A H 0.2479 0.8693 0.2840 0.064 Uiso 0.141(10) 1 calc R U P B 4
H8'B H 0.3614 0.8757 0.3694 0.064 Uiso 0.141(10) 1 calc R U P B 4
C9' C 0.193(2) 0.742(4) 0.4807(18) 0.048(5) Uiso 0.141(10) 1 d D U P B 4
H9'A H 0.1097 0.8254 0.5448 0.057 Uiso 0.141(10) 1 calc R U P B 4
H9'B H 0.1303 0.6919 0.4480 0.057 Uiso 0.141(10) 1 calc R U P B 4
N3' N 0.257(4) 0.634(3) 0.5815(16) 0.046(4) Uiso 0.141(10) 1 d D U P B 4
H3' H 0.1779 0.5663 0.6263 0.055 Uiso 0.141(10) 1 calc R U P B 4
C10' C 0.242(4) 0.715(2) 0.710(2) 0.047(4) Uiso 0.141(10) 1 d D U P B 4
H10C H 0.1491 0.8039 0.7273 0.057 Uiso 0.141(10) 1 calc R U P B 4
H10D H 0.3467 0.7494 0.6767 0.057 Uiso 0.141(10) 1 calc R U P B 4
C11' C 0.2105(6) 0.6365(5) 0.8657(5) 0.0515(11) Uani 0.141(10) 1 d D U P B 4
H11C H 0.2108 0.7043 0.9352 0.062 Uiso 0.141(10) 1 calc R U P B 4
H11D H 0.0981 0.6134 0.9094 0.062 Uiso 0.141(10) 1 calc R U P B 4


_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 N2 1.347(6) . ?
C1 N1 1.358(5) . ?
C1 Pt1 2.042(4) . ?
C2 C3 1.380(6) . ?
C2 C7 1.390(7) . ?
C2 N2 1.392(6) . ?
C3 N1 1.383(6) . ?
C3 C4 1.399(7) . ?
C4 C5 1.368(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.391(8) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
N1 C11' 1.451(5) 2_666 ?
N1 C11 1.451(5) 2_666 ?
N2 C8' 1.452(6) . ?
N2 C8 1.452(6) . ?
Pt1 C1 2.042(4) 2_666 ?
Pt1 N3' 2.05(3) . ?
Pt1 N3' 2.05(3) 2_666 ?
Pt1 N3 2.103(4) 2_666 ?
Pt1 N3 2.103(4) . ?
P1 F5 1.566(10) . ?
P1 F1 1.570(10) . ?
P1 F6 1.575(10) . ?
P1 F3 1.594(10) . ?
P1 F4 1.594(11) . ?
P1 F2 1.598(10) . ?
P1' F6' 1.553(8) . ?
P1' F2' 1.576(8) . ?
P1' F1' 1.583(7) . ?
P1' F5' 1.589(8) . ?
P1' F3' 1.589(8) . ?
P1' F4' 1.616(8) . ?
C8 C9 1.493(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.503(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N3 C10 1.479(6) . ?
N3 H3 0.91(6) . ?
C10 C11 1.493(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N1 1.451(5) 2_666 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C8' C9' 1.497(18) . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C9' N3' 1.477(16) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
N3' C10' 1.461(16) . ?
N3' H3' 0.9800 . ?
C10' C11' 1.516(15) . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C11' N1 1.451(5) 2_666 ?
C11' H11C 0.9700 . ?
C11' H11D 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
N2 C1 N1 105.5(4) . . ?
N2 C1 Pt1 127.3(3) . . ?
N1 C1 Pt1 127.3(3) . . ?
C3 C2 C7 121.8(4) . . ?
C3 C2 N2 105.6(4) . . ?
C7 C2 N2 132.6(4) . . ?
C2 C3 N1 106.7(4) . . ?
C2 C3 C4 121.5(4) . . ?
N1 C3 C4 131.8(4) . . ?
C5 C4 C3 116.9(5) . . ?
C5 C4 H4A 121.5 . . ?
C3 C4 H4A 121.5 . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C7 121.7(5) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C2 C7 C6 116.3(5) . . ?
C2 C7 H7A 121.8 . . ?
C6 C7 H7A 121.8 . . ?
C1 N1 C3 110.8(4) . . ?
C1 N1 C11' 126.2(4) . 2_666 ?
C3 N1 C11' 123.0(4) . 2_666 ?
C1 N1 C11 126.2(4) . 2_666 ?
C3 N1 C11 123.0(4) . 2_666 ?
C1 N2 C2 111.4(3) . . ?
C1 N2 C8' 125.1(4) . . ?
C2 N2 C8' 123.4(4) . . ?
C1 N2 C8 125.1(4) . . ?
C2 N2 C8 123.4(4) . . ?
C1 Pt1 C1 180.0 2_666 . ?
C1 Pt1 N3' 89.7(3) 2_666 . ?
C1 Pt1 N3' 90.3(3) . . ?
C1 Pt1 N3' 90.3(3) 2_666 2_666 ?
C1 Pt1 N3' 89.7(3) . 2_666 ?
N3' Pt1 N3' 180.0 . 2_666 ?
C1 Pt1 N3 90.31(16) 2_666 2_666 ?
C1 Pt1 N3 89.69(16) . 2_666 ?
C1 Pt1 N3 89.69(16) 2_666 . ?
C1 Pt1 N3 90.31(16) . . ?
N3 Pt1 N3 180.0(2) 2_666 . ?
F5 P1 F1 90.8(7) . . ?
F5 P1 F6 90.1(6) . . ?
F1 P1 F6 90.9(7) . . ?
F5 P1 F3 178.3(8) . . ?
F1 P1 F3 90.9(7) . . ?
F6 P1 F3 89.7(6) . . ?
F5 P1 F4 91.2(7) . . ?
F1 P1 F4 90.0(7) . . ?
F6 P1 F4 178.4(8) . . ?
F3 P1 F4 89.0(7) . . ?
F5 P1 F2 90.0(7) . . ?
F1 P1 F2 178.1(9) . . ?
F6 P1 F2 90.9(7) . . ?
F3 P1 F2 88.4(7) . . ?
F4 P1 F2 88.2(7) . . ?
F6' P1' F2' 90.1(6) . . ?
F6' P1' F1' 92.2(5) . . ?
F2' P1' F1' 177.7(7) . . ?
F6' P1' F5' 94.1(6) . . ?
F2' P1' F5' 91.3(5) . . ?
F1' P1' F5' 88.2(5) . . ?
F6' P1' F3' 90.2(6) . . ?
F2' P1' F3' 90.0(6) . . ?
F1' P1' F3' 90.3(5) . . ?
F5' P1' F3' 175.5(7) . . ?
F6' P1' F4' 179.3(7) . . ?
F2' P1' F4' 89.8(5) . . ?
F1' P1' F4' 87.9(5) . . ?
F5' P1' F4' 86.6(5) . . ?
F3' P1' F4' 89.1(5) . . ?
N2 C8 C9 111.5(5) . . ?
N2 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 N3 110.6(5) . . ?
C8 C9 H9A 109.5 . . ?
N3 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 N3 C9 106.9(4) . . ?
C10 N3 Pt1 115.2(3) . . ?
C9 N3 Pt1 113.8(4) . . ?
C10 N3 H3 101(4) . . ?
C9 N3 H3 109(4) . . ?
Pt1 N3 H3 110(4) . . ?
N3 C10 C11 112.4(4) . . ?
N3 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N3 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N1 C11 C10 112.8(4) 2_666 . ?
N1 C11 H11A 109.0 2_666 . ?
C10 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 2_666 . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N2 C8' C9' 113.2(13) . . ?
N2 C8' H8'A 108.9 . . ?
C9' C8' H8'A 108.9 . . ?
N2 C8' H8'B 108.9 . . ?
C9' C8' H8'B 108.9 . . ?
H8'A C8' H8'B 107.7 . . ?
N3' C9' C8' 121.5(15) . . ?
N3' C9' H9'A 106.9 . . ?
C8' C9' H9'A 106.9 . . ?
N3' C9' H9'B 106.9 . . ?
C8' C9' H9'B 106.9 . . ?
H9'A C9' H9'B 106.7 . . ?
C10' N3' C9' 109.6(17) . . ?
C10' N3' Pt1 104.8(19) . . ?
C9' N3' Pt1 122.1(13) . . ?
C10' N3' H3' 106.5 . . ?
C9' N3' H3' 106.5 . . ?
Pt1 N3' H3' 106.5 . . ?
N3' C10' C11' 120.4(14) . . ?
N3' C10' H10C 107.2 . . ?
C11' C10' H10C 107.2 . . ?
N3' C10' H10D 107.2 . . ?
C11' C10' H10D 107.2 . . ?
H10C C10' H10D 106.9 . . ?
N1 C11' C10' 112.0(10) 2_666 . ?
N1 C11' H11C 109.2 2_666 . ?
C10' C11' H11C 109.2 . . ?
N1 C11' H11D 109.2 2_666 . ?
C10' C11' H11D 109.2 . . ?
H11C C11' H11D 107.9 . . ?

_refine_diff_density_max         1.300
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1561967'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 N6 Ni, 2(F6 P)'
_chemical_formula_sum            'C22 H26 F12 N6 Ni P2'
_chemical_formula_weight         723.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8606(18)
_cell_length_b                   8.999(2)
_cell_length_c                   9.611(2)
_cell_angle_alpha                87.532(5)
_cell_angle_beta                 64.664(4)
_cell_angle_gamma                74.006(5)
_cell_volume                     663.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3042
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_F_000             366
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.964
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5223
_diffrn_reflns_av_unetI/netI     0.1445
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.353
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3042
_reflns_number_gt                1904
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²+2.7219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3042
_refine_ls_number_parameters     245
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0916
_refine_ls_wR_factor_ref         0.1870
_refine_ls_wR_factor_gt          0.1660
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.1801(8) 0.4345(7) 0.7892(6) 0.0146(13) Uani 1 1 d . . . . .
C2 C 0.4106(8) 0.2859(7) 0.5830(7) 0.0162(13) Uani 1 1 d . . . . .
C3 C 0.3262(8) 0.4152(8) 0.5308(7) 0.0177(14) Uani 1 1 d . . . . .
C4 C 0.3879(9) 0.4372(8) 0.3723(7) 0.0227(15) Uani 1 1 d . . . . .
H4A H 0.3320 0.5249 0.3357 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5335(9) 0.3255(8) 0.2725(7) 0.0232(15) Uani 1 1 d . . . . .
H5A H 0.5790 0.3366 0.1646 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6159(8) 0.1956(8) 0.3268(7) 0.0233(15) Uani 1 1 d . . . . .
H6A H 0.7146 0.1201 0.2544 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5568(8) 0.1744(8) 0.4840(7) 0.0224(15) Uani 1 1 d . . . . .
H7A H 0.6143 0.0879 0.5208 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3581(19) 0.2085(12) 0.8561(10) 0.018(2) Uani 0.718(10) 1 d D U P A 1
H8A H 0.4799 0.1420 0.8051 0.021 Uiso 0.718(10) 1 calc R U P A 1
H8B H 0.2808 0.1402 0.8967 0.021 Uiso 0.718(10) 1 calc R U P A 1
C9 C 0.3361(10) 0.3108(12) 0.9868(8) 0.0161(19) Uani 0.718(10) 1 d D U P A 1
H9A H 0.3897 0.2472 1.0493 0.019 Uiso 0.718(10) 1 calc R U P A 1
H9B H 0.3987 0.3898 0.9437 0.019 Uiso 0.718(10) 1 calc R U P A 1
N3 N 0.1524(9) 0.3896(10) 1.0875(7) 0.0146(16) Uani 0.718(10) 1 d D U P A 1
H3 H 0.164(11) 0.448(11) 1.142(10) 0.018 Uiso 0.718(10) 1 d . U P A 1
C10 C 0.0652(10) 0.2793(9) 1.1914(9) 0.0180(18) Uani 0.718(10) 1 d D U P A 1
H10A H 0.1544 0.1897 1.2000 0.022 Uiso 0.718(10) 1 calc R U P A 1
H10B H 0.0004 0.2398 1.1466 0.022 Uiso 0.718(10) 1 calc R U P A 1
C11 C -0.0588(13) 0.3604(12) 1.3501(12) 0.018(2) Uani 0.718(10) 1 d D U P A 1
H11A H -0.1187 0.2877 1.4162 0.022 Uiso 0.718(10) 1 calc R U P A 1
H11B H 0.0077 0.3921 1.3982 0.022 Uiso 0.718(10) 1 calc R U P A 1
C8' C 0.362(5) 0.178(3) 0.833(2) 0.019(4) Uani 0.282(10) 1 d D U P A 2
H8'A H 0.4862 0.1195 0.7775 0.023 Uiso 0.282(10) 1 calc R U P A 2
H8'B H 0.2905 0.1056 0.8507 0.023 Uiso 0.282(10) 1 calc R U P A 2
C9' C 0.326(2) 0.255(3) 0.9875(15) 0.019(4) Uani 0.282(10) 1 d D U P A 2
H9'A H 0.3802 0.1783 1.0424 0.023 Uiso 0.282(10) 1 calc R U P A 2
H9'B H 0.3785 0.3419 0.9690 0.023 Uiso 0.282(10) 1 calc R U P A 2
N3' N 0.133(2) 0.313(3) 1.0843(16) 0.015(3) Uani 0.282(10) 1 d D U P A 2
H3' H 0.0868 0.2248 1.0801 0.018 Uiso 0.282(10) 1 calc R U P A 2
C10' C 0.1054(18) 0.333(2) 1.2483(17) 0.018(3) Uani 0.282(10) 1 d D U P A 2
H10C H 0.1330 0.4279 1.2648 0.021 Uiso 0.282(10) 1 calc R U P A 2
H10D H 0.1836 0.2430 1.2704 0.021 Uiso 0.282(10) 1 calc R U P A 2
C11' C -0.084(3) 0.344(3) 1.357(3) 0.018(4) Uani 0.282(10) 1 d D U P A 2
H11C H -0.1200 0.2602 1.3274 0.022 Uiso 0.282(10) 1 calc R U P A 2
H11D H -0.0993 0.3355 1.4647 0.022 Uiso 0.282(10) 1 calc R U P A 2
F1 F 1.0082(6) 0.0211(5) 0.7082(6) 0.0538(13) Uani 1 1 d . . . . .
F2 F 0.7272(6) 0.3404(5) 0.8819(4) 0.0395(11) Uani 1 1 d . . . . .
F3 F 0.7759(5) 0.1777(5) 0.6853(4) 0.0353(11) Uani 1 1 d . . . . .
F4 F 0.9568(6) 0.1816(6) 0.9086(5) 0.0472(13) Uani 1 1 d . . . . .
F5 F 0.7425(5) 0.0873(5) 0.9171(4) 0.0351(10) Uani 1 1 d . . . . .
F6 F 0.9881(5) 0.2753(5) 0.6766(4) 0.0379(11) Uani 1 1 d . . . . .
N1 N 0.1883(6) 0.5028(6) 0.6592(5) 0.0159(11) Uani 1 1 d . . . . .
N2 N 0.3146(6) 0.3045(6) 0.7434(5) 0.0167(12) Uani 1 1 d D . . . .
Ni1 Ni 0.0000 0.5000 1.0000 0.0170(3) Uani 1 2 d S . P . .
P1 P 0.8689(2) 0.1775(2) 0.79627(19) 0.0191(4) 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 N2 1.346(8) . ?
C1 N1 1.351(7) . ?
C1 Ni1 1.953(6) . ?
C2 C7 1.379(9) . ?
C2 N2 1.396(7) . ?
C2 C3 1.399(9) . ?
C3 N1 1.378(8) . ?
C3 C4 1.407(8) . ?
C4 C5 1.380(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.405(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.395(9) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 N2 1.470(9) . ?
C8 C9 1.501(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.471(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N3 C10 1.502(9) . ?
N3 Ni1 1.918(7) . ?
N3 H3 0.82(9) . ?
C10 C11 1.511(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.462(10) 2_567 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8' N2 1.476(16) . ?
C8' C9' 1.529(18) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C9' N3' 1.502(15) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
N3' C10' 1.497(14) . ?
N3' Ni1 2.119(19) . ?
N3' H3' 1.0000 . ?
C10' C11' 1.526(18) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' N1 1.475(16) 2_567 ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
F1 P1 1.572(5) . ?
F2 P1 1.615(4) . ?
F3 P1 1.602(4) . ?
F4 P1 1.585(4) . ?
F5 P1 1.603(4) . ?
F6 P1 1.612(4) . ?
N1 C11 1.462(10) 2_567 ?
N1 C11' 1.475(16) 2_567 ?
Ni1 N3 1.918(7) 2_567 ?
Ni1 C1 1.953(6) 2_567 ?
Ni1 N3' 2.119(19) 2_567 ?

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
N2 C1 N1 106.1(5) . . ?
N2 C1 Ni1 126.3(4) . . ?
N1 C1 Ni1 127.5(5) . . ?
C7 C2 N2 133.1(6) . . ?
C7 C2 C3 122.5(6) . . ?
N2 C2 C3 104.4(5) . . ?
N1 C3 C2 107.2(5) . . ?
N1 C3 C4 131.9(6) . . ?
C2 C3 C4 120.9(6) . . ?
C5 C4 C3 116.9(6) . . ?
C5 C4 H4A 121.5 . . ?
C3 C4 H4A 121.5 . . ?
C4 C5 C6 121.4(6) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C7 C6 C5 121.9(6) . . ?
C7 C6 H6A 119.1 . . ?
C5 C6 H6A 119.1 . . ?
C2 C7 C6 116.4(6) . . ?
C2 C7 H7A 121.8 . . ?
C6 C7 H7A 121.8 . . ?
N2 C8 C9 109.8(7) . . ?
N2 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N3 C9 C8 112.8(7) . . ?
N3 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 N3 C10 110.9(6) . . ?
C9 N3 Ni1 120.2(5) . . ?
C10 N3 Ni1 107.1(5) . . ?
C9 N3 H3 100(6) . . ?
C10 N3 H3 107(6) . . ?
Ni1 N3 H3 111(6) . . ?
N3 C10 C11 110.2(7) . . ?
N3 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N3 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N1 C11 C10 111.0(8) 2_567 . ?
N1 C11 H11A 109.4 2_567 . ?
C10 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 2_567 . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N2 C8' C9' 106.7(14) . . ?
N2 C8' H8'A 110.4 . . ?
C9' C8' H8'A 110.4 . . ?
N2 C8' H8'B 110.4 . . ?
C9' C8' H8'B 110.4 . . ?
H8'A C8' H8'B 108.6 . . ?
N3' C9' C8' 109.3(15) . . ?
N3' C9' H9'A 109.8 . . ?
C8' C9' H9'A 109.8 . . ?
N3' C9' H9'B 109.8 . . ?
C8' C9' H9'B 109.8 . . ?
H9'A C9' H9'B 108.3 . . ?
C10' N3' C9' 106.9(12) . . ?
C10' N3' Ni1 117.5(13) . . ?
C9' N3' Ni1 115.3(12) . . ?
C10' N3' H3' 105.3 . . ?
C9' N3' H3' 105.3 . . ?
Ni1 N3' H3' 105.3 . . ?
N3' C10' C11' 109.4(15) . . ?
N3' C10' H10C 109.8 . . ?
C11' C10' H10C 109.8 . . ?
N3' C10' H10D 109.8 . . ?
C11' C10' H10D 109.8 . . ?
H10C C10' H10D 108.2 . . ?
N1 C11' C10' 106.2(14) 2_567 . ?
N1 C11' H11C 110.5 2_567 . ?
C10' C11' H11C 110.5 . . ?
N1 C11' H11D 110.5 2_567 . ?
C10' C11' H11D 110.5 . . ?
H11C C11' H11D 108.7 . . ?
C1 N1 C3 110.6(5) . . ?
C1 N1 C11 125.8(6) . 2_567 ?
C3 N1 C11 123.2(6) . 2_567 ?
C1 N1 C11' 128.9(10) . 2_567 ?
C3 N1 C11' 120.2(9) . 2_567 ?
C1 N2 C2 111.7(5) . . ?
C1 N2 C8 121.3(6) . . ?
C2 N2 C8 126.7(6) . . ?
C1 N2 C8' 130.1(10) . . ?
C2 N2 C8' 117.9(9) . . ?
N3 Ni1 N3 180.0 2_567 . ?
N3 Ni1 C1 92.3(3) 2_567 2_567 ?
N3 Ni1 C1 87.7(3) . 2_567 ?
N3 Ni1 C1 87.7(3) 2_567 . ?
N3 Ni1 C1 92.3(3) . . ?
C1 Ni1 C1 180.0 2_567 . ?
C1 Ni1 N3' 89.4(4) 2_567 . ?
C1 Ni1 N3' 90.6(4) . . ?
C1 Ni1 N3' 90.6(4) 2_567 2_567 ?
C1 Ni1 N3' 89.4(4) . 2_567 ?
N3' Ni1 N3' 180.0 . 2_567 ?
F1 P1 F4 91.7(3) . . ?
F1 P1 F3 89.9(3) . . ?
F4 P1 F3 178.4(3) . . ?
F1 P1 F5 92.0(2) . . ?
F4 P1 F5 90.0(2) . . ?
F3 P1 F5 89.9(2) . . ?
F1 P1 F6 90.6(3) . . ?
F4 P1 F6 91.0(2) . . ?
F3 P1 F6 89.1(2) . . ?
F5 P1 F6 177.3(3) . . ?
F1 P1 F2 178.3(3) . . ?
F4 P1 F2 89.3(3) . . ?
F3 P1 F2 89.1(2) . . ?
F5 P1 F2 89.4(2) . . ?
F6 P1 F2 88.1(2) . . ?

_refine_diff_density_max         1.040
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.129

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1561218'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H24 N6 Pt, 2(F6 P)'
_chemical_formula_sum            'C25 H24 F12 N6 P2 Pt'
_chemical_formula_weight         893.53

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8761(9)
_cell_length_b                   11.3704(10)
_cell_length_c                   12.1822(11)
_cell_angle_alpha                99.4000(10)
_cell_angle_beta                 91.5800(10)
_cell_angle_gamma                104.1730(10)
_cell_volume                     1437.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9449
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    5.100
_shelx_estimated_absorpt_T_min   0.340
_shelx_estimated_absorpt_T_max   0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3397
_exptl_absorpt_correction_T_max  0.4441
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12592
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.699
_diffrn_reflns_theta_max         27.115
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             6236
_reflns_number_gt                5866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+0.5898P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6236
_refine_ls_number_parameters     444
_refine_ls_number_restraints     732
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_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_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 0.27293(2) 0.74899(2) 0.25952(2) 0.02081(6) Uani 1 1 d . . . . .
P1 P 0.65158(9) 0.81263(9) 0.05353(8) 0.02816(19) Uani 1 1 d . . . . .
F1 F 0.6875(5) 0.9494(3) 0.0337(3) 0.0809(12) Uani 1 1 d . . . . .
F2 F 0.6845(3) 0.8553(3) 0.1841(2) 0.0582(8) Uani 1 1 d . . . . .
F3 F 0.5085(3) 0.8156(3) 0.0710(3) 0.0699(10) Uani 1 1 d . . . . .
F4 F 0.6148(3) 0.6713(2) 0.0686(2) 0.0574(7) Uani 1 1 d . . . . .
F5 F 0.6176(3) 0.7643(2) -0.0774(2) 0.0462(6) Uani 1 1 d . . . . .
F6 F 0.7941(3) 0.8038(3) 0.0379(3) 0.0619(8) Uani 1 1 d . . . . .
N3 N 0.1833(3) 0.8854(3) 0.2415(2) 0.0213(5) Uani 1 1 d . . . . .
N2 N 0.4643(3) 0.9897(3) 0.3019(2) 0.0253(6) Uani 1 1 d . . . . .
N1 N 0.5229(3) 0.8610(3) 0.3929(2) 0.0270(6) Uani 1 1 d . . . . .
N6 N 0.3567(3) 0.6078(3) 0.2757(3) 0.0292(6) Uani 1 1 d . . . . .
H6A H 0.3042 0.5591 0.3270 0.035 Uiso 1 1 calc R U . . .
N5 N 0.1106(3) 0.5006(3) 0.1460(2) 0.0278(6) Uani 1 1 d . . . . .
N4 N 0.0004(3) 0.6320(3) 0.1960(2) 0.0253(6) Uani 1 1 d . . . . .
C13 C 0.0550(3) 0.8639(3) 0.2448(3) 0.0237(7) Uani 1 1 d . . . . .
C12 C -0.0057(4) 0.9572(3) 0.2441(3) 0.0308(8) Uani 1 1 d . . . . .
H12 H -0.0956 0.9399 0.2453 0.037 Uiso 1 1 calc R U . . .
C11 C 0.0639(4) 1.0750(3) 0.2416(3) 0.0351(8) Uani 1 1 d . . . . .
H11 H 0.0233 1.1404 0.2434 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1940(4) 1.0966(3) 0.2366(3) 0.0321(8) Uani 1 1 d . . . . .
H10 H 0.2437 1.1775 0.2348 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2519(3) 1.0010(3) 0.2341(3) 0.0232(6) Uani 1 1 d . . . . .
C8 C 0.3920(3) 1.0260(3) 0.2178(3) 0.0273(7) Uani 1 1 d . . . . .
H8A H 0.4042 0.9815 0.1436 0.033 Uiso 1 1 calc R U . . .
H8B H 0.4260 1.1152 0.2182 0.033 Uiso 1 1 calc R U . . .
C1 C 0.4286(3) 0.8750(3) 0.3260(3) 0.0237(7) Uani 1 1 d . . . . .
C2 C 0.5866(3) 1.0492(3) 0.3505(3) 0.0284(7) Uani 1 1 d . . . . .
C7 C 0.6678(4) 1.1633(4) 0.3457(4) 0.0375(9) Uani 1 1 d . . . . .
H7 H 0.6431 1.2203 0.3063 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7868(4) 1.1896(4) 0.4016(4) 0.0465(11) Uani 1 1 d . . . . .
H6 H 0.8450 1.2669 0.4009 0.056 Uiso 1 1 calc R U . . .
C5 C 0.8231(4) 1.1059(5) 0.4585(4) 0.0465(11) Uani 1 1 d . . . . .
H5 H 0.9060 1.1276 0.4948 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7436(4) 0.9924(4) 0.4644(3) 0.0374(9) Uani 1 1 d . . . . .
H4 H 0.7692 0.9356 0.5035 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6235(4) 0.9664(3) 0.4095(3) 0.0288(7) Uani 1 1 d . . . . .
C25 C 0.5171(4) 0.7403(4) 0.4253(3) 0.0349(8) Uani 1 1 d . . . . .
H25A H 0.4498 0.7228 0.4778 0.042 Uiso 1 1 calc R U . . .
H25B H 0.5992 0.7427 0.4639 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4894(4) 0.6395(3) 0.3246(3) 0.0322(8) Uani 1 1 d . . . . .
H24A H 0.5476 0.6652 0.2669 0.039 Uiso 1 1 calc R U . . .
H24B H 0.5077 0.5647 0.3458 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3428(4) 0.5227(3) 0.1665(3) 0.0358(8) Uani 1 1 d . . . . .
H23A H 0.3654 0.5726 0.1072 0.043 Uiso 1 1 calc R U . . .
H23B H 0.4044 0.4717 0.1683 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2140(4) 0.4398(3) 0.1366(3) 0.0364(9) Uani 1 1 d . . . . .
H22A H 0.2111 0.3964 0.0588 0.044 Uiso 1 1 calc R U . . .
H22B H 0.1997 0.3767 0.1853 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1191(3) 0.6177(3) 0.1931(3) 0.0244(7) Uani 1 1 d . . . . .
C16 C -0.0163(4) 0.4364(3) 0.1209(3) 0.0301(8) Uani 1 1 d . . . . .
C21 C -0.0742(5) 0.3142(3) 0.0758(3) 0.0395(9) Uani 1 1 d . . . . .
H21 H -0.0255 0.2569 0.0526 0.047 Uiso 1 1 calc R U . . .
C20 C -0.2049(5) 0.2796(4) 0.0661(4) 0.0461(11) Uani 1 1 d . . . . .
H20 H -0.2475 0.1965 0.0363 0.055 Uiso 1 1 calc R U . . .
C19 C -0.2760(5) 0.3646(4) 0.0995(4) 0.0444(10) Uani 1 1 d . . . . .
H19 H -0.3661 0.3377 0.0909 0.053 Uiso 1 1 calc R U . . .
C18 C -0.2200(4) 0.4866(4) 0.1446(3) 0.0363(8) Uani 1 1 d . . . . .
H18 H -0.2691 0.5436 0.1677 0.044 Uiso 1 1 calc R U . . .
C17 C -0.0882(4) 0.5208(3) 0.1540(3) 0.0291(7) Uani 1 1 d . . . . .
C14 C -0.0283(3) 0.7410(3) 0.2594(3) 0.0269(7) Uani 1 1 d . . . . .
H14A H -0.0227 0.7353 0.3396 0.032 Uiso 1 1 calc R U . . .
H14B H -0.1174 0.7394 0.2388 0.032 Uiso 1 1 calc R U . . .
P2 P 0.1878(2) 0.4004(2) 0.4826(2) 0.0298(5) Uani 0.796(5) 1 d D U P A 1
F7 F 0.3069(4) 0.3835(5) 0.4123(4) 0.0561(13) Uani 0.796(5) 1 d D U P A 1
F8 F 0.0672(4) 0.4147(4) 0.5489(3) 0.0498(10) Uani 0.796(5) 1 d D U P A 1
F9 F 0.2200(5) 0.5402(3) 0.4698(4) 0.0741(14) Uani 0.796(5) 1 d D U P A 1
F10 F 0.1025(4) 0.3674(4) 0.3659(3) 0.0708(12) Uani 0.796(5) 1 d D U P A 1
F11 F 0.1531(4) 0.2550(3) 0.4876(4) 0.0633(11) Uani 0.796(5) 1 d D U P A 1
F12 F 0.2715(4) 0.4256(5) 0.5949(3) 0.0776(15) Uani 0.796(5) 1 d D U P A 1
P2' P 0.2003(12) 0.4138(11) 0.4961(10) 0.066(4) Uiso 0.204(5) 1 d D U P A 2
F7' F 0.2951(16) 0.3630(17) 0.4128(14) 0.062(5) Uiso 0.204(5) 1 d D U P A 2
F8' F 0.1081(13) 0.4638(13) 0.5801(10) 0.056(4) Uiso 0.204(5) 1 d D U P A 2
F9' F 0.3104(12) 0.5364(12) 0.5376(12) 0.076(4) Uiso 0.204(5) 1 d D U P A 2
F10' F 0.1534(13) 0.4755(13) 0.4004(10) 0.061(3) Uiso 0.204(5) 1 d D U P A 2
F11' F 0.0926(13) 0.2902(11) 0.4537(12) 0.069(4) Uiso 0.204(5) 1 d D U P A 2
F12' F 0.2481(13) 0.3494(12) 0.5894(11) 0.055(4) Uiso 0.204(5) 1 d D U 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 C1 1.983(4) . ?
Pt1 C15 1.997(4) . ?
Pt1 N3 2.060(3) . ?
Pt1 N6 2.063(3) . ?
P1 F1 1.568(3) . ?
P1 F3 1.585(3) . ?
P1 F2 1.589(3) . ?
P1 F6 1.592(3) . ?
P1 F4 1.601(3) . ?
P1 F5 1.601(2) . ?
N3 C13 1.360(5) . ?
N3 C9 1.363(4) . ?
N2 C1 1.349(4) . ?
N2 C2 1.401(5) . ?
N2 C8 1.446(5) . ?
N1 C1 1.348(5) . ?
N1 C3 1.394(5) . ?
N1 C25 1.476(5) . ?
N6 C24 1.482(5) . ?
N6 C23 1.492(5) . ?
N6 H6A 1.0000 . ?
N5 C15 1.341(4) . ?
N5 C16 1.394(5) . ?
N5 C22 1.455(5) . ?
N4 C15 1.341(5) . ?
N4 C17 1.397(5) . ?
N4 C14 1.457(4) . ?
C13 C12 1.381(5) . ?
C13 C14 1.508(5) . ?
C12 C11 1.374(5) . ?
C12 H12 0.9500 . ?
C11 C10 1.380(6) . ?
C11 H11 0.9500 . ?
C10 C9 1.380(5) . ?
C10 H10 0.9500 . ?
C9 C8 1.505(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C2 C7 1.391(5) . ?
C2 C3 1.398(6) . ?
C7 C6 1.387(7) . ?
C7 H7 0.9500 . ?
C6 C5 1.388(7) . ?
C6 H6 0.9500 . ?
C5 C4 1.381(7) . ?
C5 H5 0.9500 . ?
C4 C3 1.393(6) . ?
C4 H4 0.9500 . ?
C25 C24 1.503(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 C22 1.482(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C16 C21 1.390(5) . ?
C16 C17 1.398(5) . ?
C21 C20 1.374(7) . ?
C21 H21 0.9500 . ?
C20 C19 1.398(7) . ?
C20 H20 0.9500 . ?
C19 C18 1.384(6) . ?
C19 H19 0.9500 . ?
C18 C17 1.387(6) . ?
C18 H18 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
P2 F12 1.568(4) . ?
P2 F9 1.576(4) . ?
P2 F8 1.587(3) . ?
P2 F7 1.605(3) . ?
P2 F11 1.615(4) . ?
P2 F10 1.614(4) . ?
P2' F8' 1.587(12) . ?
P2' F12' 1.589(11) . ?
P2' F10' 1.588(11) . ?
P2' F11' 1.593(11) . ?
P2' F9' 1.597(12) . ?
P2' F7' 1.608(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C15 178.08(12) . . ?
C1 Pt1 N3 90.42(13) . . ?
C15 Pt1 N3 91.50(13) . . ?
C1 Pt1 N6 91.62(14) . . ?
C15 Pt1 N6 86.46(14) . . ?
N3 Pt1 N6 177.95(11) . . ?
F1 P1 F3 91.9(2) . . ?
F1 P1 F2 91.69(19) . . ?
F3 P1 F2 89.53(16) . . ?
F1 P1 F6 90.6(2) . . ?
F3 P1 F6 177.4(2) . . ?
F2 P1 F6 89.94(16) . . ?
F1 P1 F4 177.75(19) . . ?
F3 P1 F4 88.57(19) . . ?
F2 P1 F4 90.52(17) . . ?
F6 P1 F4 88.90(18) . . ?
F1 P1 F5 90.52(18) . . ?
F3 P1 F5 90.64(16) . . ?
F2 P1 F5 177.78(17) . . ?
F6 P1 F5 89.80(16) . . ?
F4 P1 F5 87.28(15) . . ?
C13 N3 C9 118.7(3) . . ?
C13 N3 Pt1 120.4(2) . . ?
C9 N3 Pt1 120.7(2) . . ?
C1 N2 C2 110.0(3) . . ?
C1 N2 C8 120.5(3) . . ?
C2 N2 C8 128.2(3) . . ?
C1 N1 C3 110.4(3) . . ?
C1 N1 C25 120.2(3) . . ?
C3 N1 C25 128.9(3) . . ?
C24 N6 C23 110.6(3) . . ?
C24 N6 Pt1 118.6(2) . . ?
C23 N6 Pt1 109.5(2) . . ?
C24 N6 H6A 105.8 . . ?
C23 N6 H6A 105.8 . . ?
Pt1 N6 H6A 105.8 . . ?
C15 N5 C16 110.4(3) . . ?
C15 N5 C22 126.5(3) . . ?
C16 N5 C22 122.5(3) . . ?
C15 N4 C17 110.7(3) . . ?
C15 N4 C14 122.0(3) . . ?
C17 N4 C14 125.7(3) . . ?
N3 C13 C12 121.4(3) . . ?
N3 C13 C14 122.6(3) . . ?
C12 C13 C14 115.8(3) . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
N3 C9 C10 120.9(3) . . ?
N3 C9 C8 120.5(3) . . ?
C10 C9 C8 118.5(3) . . ?
N2 C8 C9 113.8(3) . . ?
N2 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C1 N2 107.4(3) . . ?
N1 C1 Pt1 128.0(3) . . ?
N2 C1 Pt1 124.4(3) . . ?
C7 C2 C3 121.3(4) . . ?
C7 C2 N2 132.6(4) . . ?
C3 C2 N2 106.1(3) . . ?
C2 C7 C6 116.5(4) . . ?
C2 C7 H7 121.8 . . ?
C6 C7 H7 121.8 . . ?
C5 C6 C7 121.7(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C5 C4 122.6(4) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C4 C3 115.8(4) . . ?
C5 C4 H4 122.1 . . ?
C3 C4 H4 122.1 . . ?
C4 C3 N1 131.6(4) . . ?
C4 C3 C2 122.1(4) . . ?
N1 C3 C2 106.2(3) . . ?
N1 C25 C24 110.8(3) . . ?
N1 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N6 C24 C25 114.1(3) . . ?
N6 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
N6 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C22 C23 N6 114.8(3) . . ?
C22 C23 H23A 108.6 . . ?
N6 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
N6 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
N5 C22 C23 115.0(3) . . ?
N5 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
N5 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
N5 C15 N4 107.2(3) . . ?
N5 C15 Pt1 128.9(3) . . ?
N4 C15 Pt1 123.7(2) . . ?
C21 C16 N5 132.5(4) . . ?
C21 C16 C17 121.3(4) . . ?
N5 C16 C17 106.2(3) . . ?
C20 C21 C16 117.4(4) . . ?
C20 C21 H21 121.3 . . ?
C16 C21 H21 121.3 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C18 C19 C20 122.4(4) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C17 C18 C19 116.2(4) . . ?
C17 C18 H18 121.9 . . ?
C19 C18 H18 121.9 . . ?
C18 C17 N4 132.8(4) . . ?
C18 C17 C16 121.7(4) . . ?
N4 C17 C16 105.4(3) . . ?
N4 C14 C13 116.6(3) . . ?
N4 C14 H14A 108.1 . . ?
C13 C14 H14A 108.1 . . ?
N4 C14 H14B 108.1 . . ?
C13 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
F12 P2 F9 94.1(3) . . ?
F12 P2 F8 90.7(2) . . ?
F9 P2 F8 91.1(2) . . ?
F12 P2 F7 90.9(3) . . ?
F9 P2 F7 89.4(2) . . ?
F8 P2 F7 178.2(3) . . ?
F12 P2 F11 89.1(3) . . ?
F9 P2 F11 176.5(3) . . ?
F8 P2 F11 90.3(2) . . ?
F7 P2 F11 89.1(2) . . ?
F12 P2 F10 177.1(3) . . ?
F9 P2 F10 88.6(3) . . ?
F8 P2 F10 90.4(2) . . ?
F7 P2 F10 87.9(3) . . ?
F11 P2 F10 88.2(3) . . ?
F8' P2' F12' 89.9(7) . . ?
F8' P2' F10' 91.5(7) . . ?
F12' P2' F10' 178.5(9) . . ?
F8' P2' F11' 90.8(7) . . ?
F12' P2' F11' 88.9(7) . . ?
F10' P2' F11' 90.3(7) . . ?
F8' P2' F9' 90.4(7) . . ?
F12' P2' F9' 90.7(7) . . ?
F10' P2' F9' 90.0(7) . . ?
F11' P2' F9' 178.8(9) . . ?
F8' P2' F7' 179.1(10) . . ?
F12' P2' F7' 89.3(8) . . ?
F10' P2' F7' 89.4(8) . . ?
F11' P2' F7' 89.5(7) . . ?
F9' P2' F7' 89.3(8) . . ?

_refine_diff_density_max         1.160
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.123

