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

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

data_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1401411'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H46 Cu4 N18, 4(F6 P)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C38 H46 Cu4 F24 N18 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1588.86
_chemical_compound_source        'see text'

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'
Cu Cu 0.3201 1.2651 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   12.5785(9)
_cell_length_b                   27.1993(19)
_cell_length_c                   20.0728(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.106(4)
_cell_angle_gamma                90
_cell_volume                     6849.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9159
_cell_measurement_theta_min      2.2085
_cell_measurement_theta_max      28.2895

_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.225
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3168
_exptl_absorpt_coefficient_mu    1.426
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_T_max  0.7457

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           10 s per frame
dx                                  55 mm
3879 frames measured in 13 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  'MONTEL optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            183264
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             17024
# number of observed reflections (> n sig(I))
_reflns_number_gt                14853
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0654P)²+10.6434P] 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_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         17024
_refine_ls_number_parameters     1058
_refine_ls_number_restraints     1042
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.091

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu Uani 0.83590(2) 0.38261(2) 0.82051(2) 1.000 0.0259(1) d . . .
Cu2 Cu Uani 0.71581(2) 0.29553(2) 0.75948(2) 1.000 0.0228(1) d . . .
Cu3 Cu Uani 0.73705(2) 0.19207(2) 0.78110(2) 1.000 0.0222(1) d . . .
Cu4 Cu Uani 0.68149(2) 0.10463(2) 0.69427(2) 1.000 0.0215(1) d . . .
P2 P Uani 0.8188(4) 0.27398(15) 0.4243(2) 0.543(6) 0.0687(11) d DUP . 3
P3 P Uani 0.12907(18) 0.00976(7) 0.14501(11) 0.605(3) 0.0639(7) d P . .
P4 P Uani 0.1624(7) 0.2090(3) 0.6296(4) 0.696(6) 0.0264(6) d UP . 5
N1 N Uani 0.7228(2) 0.39079(9) 0.94415(13) 1.000 0.0322(7) d . . .
N2 N Uani 0.61470(18) 0.39708(8) 0.85823(12) 1.000 0.0287(7) d . . .
N3 N Uani 0.51471(18) 0.35370(8) 0.77037(13) 1.000 0.0318(7) d . . .
N4 N Uani 0.47956(17) 0.27920(9) 0.74685(13) 1.000 0.0303(7) d . . .
P5 P Uani 0.50000 0.00000 1.00000 0.952(4) 0.0692(7) d SP . .
N5 N Uani 0.56213(17) 0.21875(8) 0.68192(11) 1.000 0.0257(6) d . . .
N6 N Uani 0.70435(18) 0.20918(8) 0.63190(11) 1.000 0.0241(6) d . . .
F7 F Uani 0.7527(7) 0.2698(3) 0.3540(3) 0.543(6) 0.096(3) d DUP . 3
N7 N Uani 0.82712(17) 0.14754(8) 0.59843(11) 1.000 0.0245(6) d . . .
F8 F Uani 0.8815(7) 0.2741(4) 0.4966(3) 0.543(6) 0.102(3) d DUP . 3
N8 N Uani 0.82669(19) 0.06936(9) 0.59658(13) 1.000 0.0328(7) d . . .
F9 F Uani 0.8284(6) 0.3304(2) 0.4201(3) 0.543(6) 0.097(2) d DUP . 3
N9 N Uani 1.0130(2) 0.41942(10) 0.74783(16) 1.000 0.0446(9) d . . .
N10 N Uani 1.02045(18) 0.34115(8) 0.75420(13) 1.000 0.0316(7) d . . .
F10 F Uani 0.9262(6) 0.2661(4) 0.3888(4) 0.543(6) 0.108(3) d DUP . 3
F11 F Uani 0.8033(8) 0.2165(2) 0.4336(4) 0.543(6) 0.118(3) d DUP . 3
N11 N Uani 0.94045(18) 0.27947(8) 0.82186(13) 1.000 0.0300(7) d . . .
F12 F Uani 0.7104(5) 0.2820(3) 0.4603(3) 0.543(6) 0.093(2) d DUP . 3
N12 N Uani 0.8205(2) 0.26880(9) 0.89083(12) 1.000 0.0324(7) d . . .
N13 N Uani 0.6904(2) 0.21077(8) 0.92265(11) 1.000 0.0313(7) d . . .
N14 N Uani 0.6589(2) 0.13633(8) 0.89726(11) 1.000 0.0289(6) d . . .
N15 N Uani 0.55409(19) 0.09191(8) 0.81310(12) 1.000 0.0283(6) d . . .
N16 N Uani 0.45731(19) 0.09790(9) 0.72192(13) 1.000 0.0323(7) d . . .
N17 N Uani 0.7715(2) 0.32040(9) 0.67085(12) 1.000 0.0329(7) d . . .
N18 N Uani 0.8925(9) 0.1674(4) 0.7765(9) 0.73(2) 0.0269(18) d DUP A 7
N18A N Uani 0.882(2) 0.1625(13) 0.783(2) 0.27(2) 0.031(4) d DUP A 8
C1 C Uani 0.8200(3) 0.38646(14) 0.98823(18) 1.000 0.0461(11) d . . .
C2 C Uani 0.7194(2) 0.39133(9) 0.87714(15) 1.000 0.0284(7) d . . .
C3 C Uani 0.6222(3) 0.39573(11) 0.96715(17) 1.000 0.0372(9) d . . .
C4 C Uani 0.5541(2) 0.39969(11) 0.91293(17) 1.000 0.0367(9) d . . .
C5 C Uani 0.5727(2) 0.39843(10) 0.78873(16) 1.000 0.0325(8) d . . .
C6 C Uani 0.5632(2) 0.31014(9) 0.75925(13) 1.000 0.0251(7) d . . .
C7 C Uani 0.4044(2) 0.34959(13) 0.7656(2) 1.000 0.0515(12) d . . .
C8 C Uani 0.3824(2) 0.30242(12) 0.7511(2) 1.000 0.0496(12) d . . .
C9 C Uani 0.4905(2) 0.22663(10) 0.73451(15) 1.000 0.0299(8) d . . .
C10 C Uani 0.66770(19) 0.20902(8) 0.69406(12) 1.000 0.0209(6) d . . .
C11 C Uani 0.5344(3) 0.22564(13) 0.61493(15) 1.000 0.0395(9) d . . .
C12 C Uani 0.6243(3) 0.21902(12) 0.58290(15) 1.000 0.0389(9) d . . .
C13 C Uani 0.8142(2) 0.19857(9) 0.61935(13) 1.000 0.0255(7) d . . .
C14 C Uani 0.7870(2) 0.10777(9) 0.62920(14) 1.000 0.0271(7) d . . .
C15 C Uani 0.8904(2) 0.13423(11) 0.54800(15) 1.000 0.0343(8) d . . .
C16 C Uani 0.8898(3) 0.08471(12) 0.54701(18) 1.000 0.0423(10) d . . .
C17 C Uani 0.8028(3) 0.01789(11) 0.6105(2) 1.000 0.0500(13) d . . .
C18 C Uani 0.9775(4) 0.47054(12) 0.7539(2) 1.000 0.0636(15) d . . .
C19 C Uani 0.9613(2) 0.38031(10) 0.77151(15) 1.000 0.0316(8) d . . .
C20 C Uani 1.1017(3) 0.40579(14) 0.7170(2) 1.000 0.0599(14) d . . .
C21 C Uani 1.1067(3) 0.35632(13) 0.7203(2) 1.000 0.0509(13) d . . .
C22 C Uani 0.9916(2) 0.28932(10) 0.76120(16) 1.000 0.0330(8) d . . .
C23 C Uani 0.8320(2) 0.28019(9) 0.82563(13) 1.000 0.0243(7) d . . .
C24 C Uani 0.9931(3) 0.26702(13) 0.88218(19) 1.000 0.0481(11) d . . .
C25 C Uani 0.9184(3) 0.25996(14) 0.92506(18) 1.000 0.0536(11) d . . .
C26 C Uani 0.7173(3) 0.26280(10) 0.91795(15) 1.000 0.0366(9) d . . .
C27 C Uani 0.6928(2) 0.17904(9) 0.87106(13) 1.000 0.0251(7) d . . .
C28 C Uani 0.6537(3) 0.18884(12) 0.97897(15) 1.000 0.0438(10) d . . .
C29 C Uani 0.6339(3) 0.14181(12) 0.96305(15) 1.000 0.0437(10) d . . .
C30 C Uani 0.6473(2) 0.09071(9) 0.85996(14) 1.000 0.0300(7) d . . .
C31 C Uani 0.5595(2) 0.09674(9) 0.74612(13) 1.000 0.0261(7) d . . .
C32 C Uani 0.4494(3) 0.09079(12) 0.82999(17) 1.000 0.0414(10) d . . .
C33 C Uani 0.3886(3) 0.09412(13) 0.77240(18) 1.000 0.0437(10) d . . .
C34 C Uani 0.4229(3) 0.10113(14) 0.65110(18) 1.000 0.0464(11) d . . .
C35 C Uani 0.8030(3) 0.34375(14) 0.63010(17) 1.000 0.0490(11) d . . .
C36 C Uani 0.8487(6) 0.3755(2) 0.5797(3) 1.000 0.105(3) d . . .
C37 C Uani 0.9713(6) 0.1471(3) 0.7812(5) 0.73(2) 0.043(2) d DUP A 7
C37A C Uani 0.9460(15) 0.1372(7) 0.7652(11) 0.27(2) 0.039(4) d DUP A 8
C38 C Uani 1.0755(9) 0.1213(5) 0.7836(6) 0.73(2) 0.093(4) d DUP A 7
C38A C Uani 1.0317(17) 0.1024(7) 0.7493(13) 0.27(2) 0.062(6) d DUP A 8
P1 P Uani 0.3205(3) 0.49734(16) 0.8515(2) 0.471(4) 0.0551(9) d DUP B 1
F13 F Uani 0.0599(7) 0.0130(3) 0.0756(3) 0.605(3) 0.129(3) d P . .
F14 F Uani 0.2019(4) 0.0103(2) 0.2101(3) 0.605(3) 0.0890(19) d P . .
F15 F Uani 0.2292(5) 0.0088(2) 0.1034(4) 0.605(3) 0.108(3) d P . .
F16 F Uani 0.1212(4) -0.04877(18) 0.1425(4) 0.605(3) 0.103(2) d P . .
F17 F Uani 0.0258(4) 0.01196(19) 0.1853(3) 0.605(3) 0.0836(19) d P . .
F18 F Uani 0.1331(5) 0.06792(18) 0.1460(3) 0.605(3) 0.100(2) d P . .
P1A P Uani 0.3393(4) 0.50495(16) 0.8568(3) 0.486(4) 0.0756(15) d DUP . 2
F19 F Uani 0.0996(4) 0.21024(19) 0.5570(3) 0.696(6) 0.0469(11) d UP . 5
F20 F Uani 0.2267(4) 0.2054(2) 0.70022(19) 0.696(6) 0.0662(13) d UP . 5
F21 F Uani 0.1722(3) 0.15028(12) 0.62210(19) 0.696(6) 0.0519(11) d UP . 5
F22 F Uani 0.0529(4) 0.20144(17) 0.6635(3) 0.696(6) 0.0459(11) d UP . 5
F23 F Uani 0.1537(4) 0.26645(12) 0.63540(18) 0.696(6) 0.0544(13) d UP . 5
F24 F Uani 0.2730(3) 0.21544(19) 0.5944(2) 0.696(6) 0.0572(13) d UP . 5
P2A P Uani 0.8297(4) 0.2612(2) 0.4159(2) 0.430(5) 0.0663(13) d DUP . 4
F25 F Uani 0.5549(3) -0.05178(9) 1.01616(13) 0.952(4) 0.0848(12) d P . .
F26 F Uani 0.4853(4) 0.00739(9) 1.07769(13) 0.952(4) 0.0944(15) d P . .
F27 F Uani 0.3869(3) -0.02664(11) 0.99231(18) 0.952(4) 0.0977(13) d P . .
F1 F Uani 0.3223(5) 0.4417(2) 0.8786(5) 0.471(4) 0.087(2) d DUP B 1
F2 F Uani 0.3162(6) 0.5474(3) 0.8160(5) 0.471(4) 0.104(3) d DUP B 1
F3 F Uani 0.4469(5) 0.5018(3) 0.8611(5) 0.471(4) 0.097(2) d DUP B 1
F4 F Uani 0.2820(7) 0.5159(3) 0.9194(3) 0.471(4) 0.107(3) d DUP B 1
P4A P Uani 0.162(2) 0.2109(10) 0.6314(13) 0.292(6) 0.0385(17) d UP . 6
F5 F Uani 0.1987(4) 0.4918(2) 0.8309(4) 0.471(4) 0.0761(19) d DUP B 1
F6 F Uani 0.3410(7) 0.4685(3) 0.7836(4) 0.471(4) 0.114(3) d DUP B 1
F1A F Uani 0.3427(5) 0.4488(2) 0.8344(5) 0.486(4) 0.090(2) d DUP . 2
F2A F Uani 0.3412(5) 0.56115(18) 0.8693(4) 0.486(4) 0.088(2) d DUP . 2
F3A F Uani 0.4186(6) 0.4981(2) 0.9222(3) 0.486(4) 0.089(2) d DUP . 2
F4A F Uani 0.2246(7) 0.4988(3) 0.8820(6) 0.486(4) 0.125(3) d DUP . 2
F5A F Uani 0.2804(7) 0.5179(3) 0.7873(4) 0.486(4) 0.117(3) d DUP . 2
F6A F Uani 0.4457(6) 0.5070(3) 0.8179(4) 0.486(4) 0.096(2) d DUP . 2
F7A F Uani 0.7555(8) 0.2491(4) 0.3499(4) 0.430(5) 0.087(3) d DUP . 4
F8A F Uani 0.8976(8) 0.2706(5) 0.4847(4) 0.430(5) 0.095(3) d DUP . 4
F9A F Uani 0.9117(8) 0.2887(4) 0.3763(5) 0.430(5) 0.102(3) d DUP . 4
F10A F Uani 0.8914(7) 0.2109(3) 0.4068(4) 0.430(5) 0.093(3) d DUP . 4
F11A F Uani 0.7424(6) 0.2343(4) 0.4558(3) 0.430(5) 0.098(3) d DUP . 4
F12A F Uani 0.7678(8) 0.3113(4) 0.4243(5) 0.430(5) 0.112(3) d DUP . 4
F19A F Uani 0.1308(11) 0.1982(5) 0.5583(7) 0.292(6) 0.052(3) d UP . 6
F20A F Uani 0.1927(7) 0.2288(3) 0.7073(4) 0.292(6) 0.042(2) d UP . 6
F21A F Uani 0.2318(9) 0.1658(4) 0.6443(5) 0.292(6) 0.065(3) d UP . 6
F22A F Uani 0.2593(7) 0.2415(4) 0.6063(5) 0.292(6) 0.059(3) d UP . 6
F23A F Uani 0.0911(8) 0.2615(3) 0.6218(4) 0.292(6) 0.050(2) d UP . 6
F24A F Uani 0.0615(12) 0.1843(5) 0.6563(8) 0.292(6) 0.054(3) d UP . 6
H1A H Uiso 0.88040 0.37920 0.96160 1.000 0.0690 c RU . .
H1B H Uiso 0.81170 0.35980 1.02030 1.000 0.0690 c RU . .
H1C H Uiso 0.83320 0.41750 1.01230 1.000 0.0690 c RU . .
H3 H Uiso 0.60490 0.39620 1.01240 1.000 0.0450 c RU . .
H4 H Uiso 0.47900 0.40350 0.91220 1.000 0.0440 c RU . .
H5A H Uiso 0.52460 0.42710 0.78170 1.000 0.0390 c RU . .
H5B H Uiso 0.63230 0.40250 0.75950 1.000 0.0390 c RU . .
H7 H Uiso 0.35440 0.37510 0.77150 1.000 0.0620 c RU . .
H8 H Uiso 0.31380 0.28780 0.74490 1.000 0.0590 c RU . .
H9A H Uiso 0.51900 0.21000 0.77590 1.000 0.0360 c RU . .
H9B H Uiso 0.41980 0.21230 0.72120 1.000 0.0360 c RU . .
H11 H Uiso 0.46560 0.23350 0.59510 1.000 0.0470 c RU . .
H12 H Uiso 0.63100 0.22080 0.53610 1.000 0.0470 c RU . .
H13A H Uiso 0.86040 0.20480 0.66050 1.000 0.0310 c RU . .
H13B H Uiso 0.83700 0.22080 0.58410 1.000 0.0310 c RU . .
H15 H Uiso 0.92680 0.15560 0.51980 1.000 0.0410 c RU . .
H16 H Uiso 0.92600 0.06420 0.51770 1.000 0.0510 c RU . .
H17A H Uiso 0.75500 0.00460 0.57410 1.000 0.0750 c RU . .
H17B H Uiso 0.76820 0.01570 0.65260 1.000 0.0750 c RU . .
H17C H Uiso 0.86910 -0.00110 0.61400 1.000 0.0750 c RU . .
H18A H Uiso 0.97130 0.48590 0.70960 1.000 0.0960 c RU . .
H18B H Uiso 1.02950 0.48870 0.78300 1.000 0.0960 c RU . .
H18C H Uiso 0.90800 0.47110 0.77300 1.000 0.0960 c RU . .
H20 H Uiso 1.15040 0.42700 0.69720 1.000 0.0720 c RU . .
H21 H Uiso 1.15920 0.33590 0.70280 1.000 0.0610 c RU . .
H22A H Uiso 0.94300 0.27960 0.72250 1.000 0.0400 c RU . .
H22B H Uiso 1.05680 0.26900 0.76060 1.000 0.0400 c RU . .
H24 H Uiso 1.06800 0.26410 0.89140 1.000 0.0580 c RU . .
H25 H Uiso 0.93000 0.25060 0.97060 1.000 0.0640 c RU . .
H26A H Uiso 0.66200 0.27980 0.88880 1.000 0.0440 c RU . .
H26B H Uiso 0.71880 0.27800 0.96280 1.000 0.0440 c RU . .
H28 H Uiso 0.64440 0.20420 1.02070 1.000 0.0520 c RU . .
H29 H Uiso 0.60780 0.11710 0.99110 1.000 0.0520 c RU . .
H30A H Uiso 0.71170 0.08520 0.83530 1.000 0.0360 c RU . .
H30B H Uiso 0.64090 0.06300 0.89140 1.000 0.0360 c RU . .
H32 H Uiso 0.42530 0.08820 0.87360 1.000 0.0500 c RU . .
H33 H Uiso 0.31290 0.09390 0.76730 1.000 0.0520 c RU . .
H34A H Uiso 0.48520 0.10590 0.62520 1.000 0.0700 c RU . .
H34B H Uiso 0.37410 0.12900 0.64370 1.000 0.0700 c RU . .
H34C H Uiso 0.38640 0.07070 0.63690 1.000 0.0700 c RU . .
H36A H Uiso 0.92360 0.36660 0.57580 1.000 0.1570 c RU . .
H36B H Uiso 0.84420 0.41000 0.59340 1.000 0.1570 c RU . .
H36C H Uiso 0.80880 0.37090 0.53640 1.000 0.1570 c RU . .
H38A H Uiso 1.09720 0.11680 0.73810 0.73(2) 0.1400 c RUP A 7
H38B H Uiso 1.06880 0.08910 0.80490 0.73(2) 0.1400 c RUP A 7
H38C H Uiso 1.12930 0.14090 0.80940 0.73(2) 0.1400 c RUP A 7
H38D H Uiso 1.05640 0.11050 0.70530 0.27(2) 0.0930 c RUP A 8
H38E H Uiso 1.00390 0.06880 0.74870 0.27(2) 0.0930 c RUP A 8
H38F H Uiso 1.09140 0.10520 0.78320 0.27(2) 0.0930 c RUP A 8


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C2 1.932(3) . . yes
Cu1 C19 1.919(3) . . yes
Cu2 N17 2.072(2) . . yes
Cu2 C6 1.960(3) . . yes
Cu2 C23 1.948(3) . . yes
Cu3 N18 2.076(11) . . yes
Cu3 C10 1.951(2) . . yes
Cu3 C27 1.960(3) . . yes
Cu3 N18A 1.99(3) . . yes
Cu4 C14 1.930(3) . . yes
Cu4 C31 1.927(3) . . yes
P2 F12 1.603(8) . . yes
P2 F9 1.542(7) . . yes
P2 F7 1.590(8) . . yes
P2 F8 1.601(8) . . yes
P2 F10 1.586(9) . . yes
P2 F11 1.588(7) . . yes
P3 F13 1.591(7) . . yes
P3 F15 1.561(7) . . yes
P3 F16 1.596(5) . . yes
P3 F14 1.541(6) . . yes
P3 F18 1.583(5) . . yes
P3 F17 1.580(6) . . yes
P4 F24 1.614(9) . . yes
P4 F23 1.571(9) . . yes
P4 F19 1.608(10) . . yes
P4 F20 1.584(9) . . yes
P4 F21 1.610(9) . . yes
P4 F22 1.593(10) . . yes
N1 C2 1.343(4) . . yes
N1 C1 1.462(5) . . yes
N1 C3 1.384(5) . . yes
N2 C5 1.456(4) . . yes
N2 C2 1.353(3) . . yes
N2 C4 1.383(4) . . yes
N3 C5 1.452(4) . . yes
N3 C6 1.358(3) . . yes
N3 C7 1.389(3) . . yes
N4 C6 1.356(3) . . yes
N4 C8 1.384(4) . . yes
N4 C9 1.459(4) . . yes
N5 C10 1.359(3) . . yes
P5 F25 1.592(3) . 3_657 yes
N5 C11 1.378(4) . . yes
P5 F27 1.594(4) . . yes
N5 C9 1.452(4) . . yes
P5 F25 1.592(3) . . yes
P5 F26 1.596(3) . . yes
P5 F27 1.594(4) . 3_657 yes
P5 F26 1.596(3) . 3_657 yes
N6 C12 1.382(4) . . yes
N6 C10 1.361(3) . . yes
N6 C13 1.451(3) . . yes
N7 C13 1.463(3) . . yes
N7 C14 1.361(3) . . yes
N7 C15 1.380(4) . . yes
N8 C14 1.348(4) . . yes
N8 C16 1.381(4) . . yes
N8 C17 1.463(4) . . yes
N9 C19 1.351(4) . . yes
N9 C20 1.365(5) . . yes
N9 C18 1.468(4) . . yes
N10 C19 1.359(3) . . yes
N10 C21 1.384(4) . . yes
N10 C22 1.465(3) . . yes
N11 C22 1.442(4) . . yes
N11 C23 1.372(3) . . yes
N11 C24 1.380(5) . . yes
N12 C23 1.363(4) . . yes
N12 C25 1.388(4) . . yes
N12 C26 1.452(4) . . yes
N13 C26 1.460(4) . . yes
N13 C27 1.350(3) . . yes
N13 C28 1.386(4) . . yes
N14 C30 1.451(3) . . yes
N14 C29 1.387(4) . . yes
N14 C27 1.357(3) . . yes
N15 C31 1.357(4) . . yes
N15 C32 1.383(4) . . yes
N15 C30 1.450(4) . . yes
N16 C34 1.459(4) . . yes
N16 C31 1.342(4) . . yes
N16 C33 1.382(4) . . yes
N17 C35 1.130(4) . . yes
N18 C37 1.133(14) . . yes
N18A C37A 1.14(4) . . yes
C3 C4 1.340(5) . . no
C7 C8 1.340(5) . . no
C11 C12 1.352(5) . . no
C15 C16 1.347(4) . . no
C20 C21 1.348(5) . . no
C24 C25 1.333(5) . . no
C28 C29 1.338(5) . . no
C32 C33 1.343(5) . . no
C35 C36 1.478(7) . . no
C37 C38 1.485(14) . . no
C37A C38A 1.49(3) . . no
C1 H1A 0.9800 . . no
P1 F1 1.608(8) . . yes
P1 F2 1.536(10) . . yes
P1 F3 1.592(7) . . yes
P1 F4 1.563(8) . . yes
P1 F5 1.565(7) . . yes
P1 F6 1.609(9) . . yes
C1 H1C 0.9800 . . no
C1 H1B 0.9800 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5B 0.9900 . . no
C5 H5A 0.9900 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13A 0.9900 . . no
C13 H13B 0.9900 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22A 0.9900 . . no
C22 H22B 0.9900 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26B 0.9900 . . no
C26 H26A 0.9900 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30A 0.9900 . . no
C30 H30B 0.9900 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34C 0.9800 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C36 H36C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C38 H38C 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38A H38F 0.9800 . . no
C38A H38D 0.9800 . . no
C38A H38E 0.9800 . . no
P1A F1A 1.594(7) . . yes
P1A F2A 1.549(7) . . yes
P1A F3A 1.602(9) . . yes
P1A F4A 1.572(11) . . yes
P1A F5A 1.572(10) . . yes
P1A F6A 1.598(9) . . yes
P2A F7A 1.599(10) . . yes
P2A F8A 1.592(10) . . yes
P2A F9A 1.540(11) . . yes
P2A F10A 1.590(10) . . yes
P2A F11A 1.584(9) . . yes
P2A F12A 1.584(12) . . yes
P4A F19A 1.53(3) . . yes
P4A F20A 1.62(3) . . yes
P4A F21A 1.52(3) . . yes
P4A F22A 1.59(3) . . yes
P4A F23A 1.64(3) . . yes
P4A F24A 1.57(3) . . yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Cu1 C19 172.48(12) . . . yes
N17 Cu2 C6 108.85(10) . . . yes
N17 Cu2 C23 111.84(10) . . . yes
C6 Cu2 C23 137.04(11) . . . yes
N18 Cu3 C10 113.5(5) . . . yes
N18 Cu3 C27 108.3(5) . . . yes
C10 Cu3 C27 136.85(10) . . . yes
N18A Cu3 C10 117.6(12) . . . yes
N18A Cu3 C27 103.3(11) . . . yes
C14 Cu4 C31 169.60(11) . . . yes
F7 P2 F9 93.5(4) . . . yes
F7 P2 F10 90.0(5) . . . yes
F7 P2 F11 88.5(5) . . . yes
F7 P2 F12 90.1(4) . . . yes
F8 P2 F9 90.7(5) . . . yes
F8 P2 F10 91.6(5) . . . yes
F8 P2 F11 87.3(5) . . . yes
F8 P2 F12 88.3(4) . . . yes
F9 P2 F10 92.1(5) . . . yes
F9 P2 F11 175.4(5) . . . yes
F9 P2 F12 87.8(5) . . . yes
F10 P2 F11 92.0(6) . . . yes
F10 P2 F12 179.9(7) . . . yes
F11 P2 F12 88.0(5) . . . yes
F7 P2 F8 175.5(6) . . . yes
F13 P3 F16 89.9(4) . . . yes
F13 P3 F17 91.6(4) . . . yes
F13 P3 F18 88.3(4) . . . yes
F14 P3 F15 90.0(4) . . . yes
F14 P3 F16 93.9(3) . . . yes
F14 P3 F17 91.5(3) . . . yes
F14 P3 F18 87.9(3) . . . yes
F15 P3 F16 91.0(3) . . . yes
F15 P3 F17 178.0(4) . . . yes
F15 P3 F18 89.8(3) . . . yes
F16 P3 F17 90.1(3) . . . yes
F16 P3 F18 178.0(3) . . . yes
F17 P3 F18 89.0(3) . . . yes
F13 P3 F14 175.1(4) . . . yes
F13 P3 F15 86.8(4) . . . yes
F19 P4 F20 177.3(6) . . . yes
F19 P4 F22 90.4(5) . . . yes
F19 P4 F23 90.8(5) . . . yes
F19 P4 F24 89.1(5) . . . yes
F20 P4 F21 89.1(5) . . . yes
F20 P4 F22 90.7(5) . . . yes
F20 P4 F23 91.7(5) . . . yes
F20 P4 F24 89.9(5) . . . yes
F21 P4 F22 89.2(5) . . . yes
F21 P4 F23 178.8(6) . . . yes
F21 P4 F24 89.6(5) . . . yes
F22 P4 F23 91.7(5) . . . yes
F22 P4 F24 178.7(7) . . . yes
F23 P4 F24 89.5(5) . . . yes
F19 P4 F21 88.4(5) . . . yes
C1 N1 C3 123.4(3) . . . yes
C1 N1 C2 124.9(3) . . . yes
C2 N1 C3 111.6(3) . . . yes
C4 N2 C5 125.2(2) . . . yes
C2 N2 C4 111.4(2) . . . yes
C2 N2 C5 123.4(2) . . . yes
C6 N3 C7 112.1(2) . . . yes
C5 N3 C6 123.3(2) . . . yes
C5 N3 C7 124.5(2) . . . yes
C8 N4 C9 123.5(2) . . . yes
C6 N4 C8 112.5(2) . . . yes
C6 N4 C9 123.9(2) . . . yes
C9 N5 C11 124.2(2) . . . yes
C9 N5 C10 123.2(2) . . . yes
F25 P5 F26 89.50(15) . . . yes
F25 P5 F27 89.35(17) . . . yes
F25 P5 F25 180.00 . . 3_657 yes
F25 P5 F26 90.50(15) . . 3_657 yes
F25 P5 F27 90.65(17) . . 3_657 yes
F26 P5 F27 89.3(2) . . . yes
F25 P5 F26 90.50(15) 3_657 . . yes
F26 P5 F26 180.00 . . 3_657 yes
F26 P5 F27 90.8(2) . . 3_657 yes
F25 P5 F27 90.65(17) 3_657 . . yes
F26 P5 F27 90.8(2) 3_657 . . yes
F27 P5 F27 180.00 . . 3_657 yes
F25 P5 F26 89.50(15) 3_657 . 3_657 yes
F25 P5 F27 89.35(17) 3_657 . 3_657 yes
F26 P5 F27 89.3(2) 3_657 . 3_657 yes
C10 N5 C11 112.2(2) . . . yes
C10 N6 C12 112.1(2) . . . yes
C10 N6 C13 123.2(2) . . . yes
C12 N6 C13 124.7(2) . . . yes
C13 N7 C15 122.8(2) . . . yes
C14 N7 C15 112.1(2) . . . yes
C13 N7 C14 124.9(2) . . . yes
C14 N8 C16 111.6(2) . . . yes
C14 N8 C17 124.1(3) . . . yes
C16 N8 C17 124.3(3) . . . yes
C19 N9 C20 112.0(3) . . . yes
C18 N9 C20 123.9(3) . . . yes
C18 N9 C19 124.0(3) . . . yes
C19 N10 C22 125.9(2) . . . yes
C19 N10 C21 110.8(2) . . . yes
C21 N10 C22 122.8(2) . . . yes
C22 N11 C23 123.3(2) . . . yes
C22 N11 C24 124.8(3) . . . yes
C23 N11 C24 111.8(3) . . . yes
C23 N12 C26 123.0(2) . . . yes
C25 N12 C26 125.5(3) . . . yes
C23 N12 C25 111.3(3) . . . yes
C26 N13 C27 123.5(2) . . . yes
C26 N13 C28 124.2(2) . . . yes
C27 N13 C28 112.2(2) . . . yes
C29 N14 C30 124.2(2) . . . yes
C27 N14 C30 123.7(2) . . . yes
C27 N14 C29 112.1(2) . . . yes
C31 N15 C32 111.2(2) . . . yes
C30 N15 C32 125.5(2) . . . yes
C30 N15 C31 123.3(2) . . . yes
C31 N16 C33 111.5(3) . . . yes
C31 N16 C34 124.3(3) . . . yes
C33 N16 C34 124.2(3) . . . yes
Cu2 N17 C35 164.4(3) . . . yes
Cu3 N18 C37 167.3(11) . . . yes
Cu3 N18A C37A 155(3) . . . yes
Cu1 C2 N1 128.1(2) . . . yes
N1 C2 N2 104.1(2) . . . yes
Cu1 C2 N2 127.8(2) . . . yes
N1 C3 C4 106.5(3) . . . yes
N2 C4 C3 106.5(3) . . . yes
N2 C5 N3 111.3(2) . . . yes
N3 C6 N4 102.7(2) . . . yes
Cu2 C6 N3 128.88(19) . . . yes
Cu2 C6 N4 128.42(19) . . . yes
N3 C7 C8 106.4(3) . . . yes
N4 C8 C7 106.3(2) . . . yes
N4 C9 N5 109.8(2) . . . yes
N5 C10 N6 103.1(2) . . . yes
Cu3 C10 N5 125.10(18) . . . yes
Cu3 C10 N6 131.50(18) . . . yes
N5 C11 C12 106.5(3) . . . yes
N6 C12 C11 106.2(3) . . . yes
N6 C13 N7 111.4(2) . . . yes
Cu4 C14 N8 126.25(19) . . . yes
N7 C14 N8 103.5(2) . . . yes
Cu4 C14 N7 129.64(19) . . . yes
N7 C15 C16 105.7(3) . . . yes
N8 C16 C15 107.1(3) . . . yes
Cu1 C19 N9 126.1(2) . . . yes
Cu1 C19 N10 129.9(2) . . . yes
N9 C19 N10 104.0(2) . . . yes
N9 C20 C21 106.6(3) . . . yes
N10 C21 C20 106.6(3) . . . yes
N10 C22 N11 112.8(2) . . . yes
Cu2 C23 N12 125.26(19) . . . yes
N11 C23 N12 103.0(2) . . . yes
Cu2 C23 N11 131.8(2) . . . yes
N11 C24 C25 106.6(3) . . . yes
N12 C25 C24 107.3(3) . . . yes
N12 C26 N13 110.5(2) . . . yes
N13 C27 N14 103.0(2) . . . yes
Cu3 C27 N14 129.05(19) . . . yes
Cu3 C27 N13 127.93(19) . . . yes
N13 C28 C29 106.5(3) . . . yes
N14 C29 C28 106.2(3) . . . yes
N14 C30 N15 111.2(2) . . . yes
Cu4 C31 N15 130.10(19) . . . yes
Cu4 C31 N16 125.5(2) . . . yes
N15 C31 N16 104.3(2) . . . yes
N15 C32 C33 106.3(3) . . . yes
N16 C33 C32 106.8(3) . . . yes
N17 C35 C36 176.7(4) . . . yes
N18 C37 C38 176.9(13) . . . yes
N18A C37A C38A 174(3) . . . yes
F1 P1 F2 172.1(6) . . . yes
F1 P1 F4 90.4(5) . . . yes
F1 P1 F5 89.4(4) . . . yes
F1 P1 F3 92.4(4) . . . yes
N1 C1 H1A 109.00 . . . no
N1 C1 H1B 109.00 . . . no
N1 C1 H1C 109.00 . . . no
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 110.00 . . . no
F2 P1 F6 92.4(5) . . . yes
F3 P1 F4 103.8(5) . . . yes
F3 P1 F5 171.6(5) . . . yes
F1 P1 F6 80.1(5) . . . yes
F2 P1 F3 89.4(5) . . . yes
F2 P1 F4 96.6(5) . . . yes
F2 P1 F5 87.8(4) . . . yes
F3 P1 F6 85.4(5) . . . yes
F4 P1 F5 84.4(5) . . . yes
F4 P1 F6 167.1(5) . . . yes
F5 P1 F6 86.7(5) . . . yes
C4 C3 H3 127.00 . . . no
N1 C3 H3 127.00 . . . no
N2 C4 H4 127.00 . . . no
C3 C4 H4 127.00 . . . no
N2 C5 H5B 109.00 . . . no
N3 C5 H5A 109.00 . . . no
H5A C5 H5B 108.00 . . . no
N3 C5 H5B 109.00 . . . no
N2 C5 H5A 109.00 . . . no
N3 C7 H7 127.00 . . . no
C8 C7 H7 127.00 . . . no
C7 C8 H8 127.00 . . . no
N4 C8 H8 127.00 . . . no
N5 C9 H9A 110.00 . . . no
N4 C9 H9B 110.00 . . . no
N5 C9 H9B 110.00 . . . no
H9A C9 H9B 108.00 . . . no
N4 C9 H9A 110.00 . . . no
N5 C11 H11 127.00 . . . no
C12 C11 H11 127.00 . . . no
C11 C12 H12 127.00 . . . no
N6 C12 H12 127.00 . . . no
N6 C13 H13A 109.00 . . . no
N6 C13 H13B 109.00 . . . no
N7 C13 H13A 109.00 . . . no
N7 C13 H13B 109.00 . . . no
H13A C13 H13B 108.00 . . . no
C16 C15 H15 127.00 . . . no
N7 C15 H15 127.00 . . . no
C15 C16 H16 126.00 . . . no
N8 C16 H16 126.00 . . . no
N8 C17 H17B 109.00 . . . no
N8 C17 H17C 109.00 . . . no
N8 C17 H17A 109.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 110.00 . . . no
H17A C17 H17B 109.00 . . . no
N9 C18 H18A 109.00 . . . no
N9 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
N9 C18 H18B 109.00 . . . no
H18B C18 H18C 110.00 . . . no
H18A C18 H18C 109.00 . . . no
N9 C20 H20 127.00 . . . no
C21 C20 H20 127.00 . . . no
C20 C21 H21 127.00 . . . no
N10 C21 H21 127.00 . . . no
N11 C22 H22A 109.00 . . . no
N11 C22 H22B 109.00 . . . no
H22A C22 H22B 108.00 . . . no
N10 C22 H22B 109.00 . . . no
N10 C22 H22A 109.00 . . . no
N11 C24 H24 127.00 . . . no
C25 C24 H24 127.00 . . . no
N12 C25 H25 126.00 . . . no
C24 C25 H25 126.00 . . . no
N12 C26 H26B 110.00 . . . no
N13 C26 H26A 110.00 . . . no
N12 C26 H26A 110.00 . . . no
N13 C26 H26B 110.00 . . . no
H26A C26 H26B 108.00 . . . no
N13 C28 H28 127.00 . . . no
C29 C28 H28 127.00 . . . no
N14 C29 H29 127.00 . . . no
C28 C29 H29 127.00 . . . no
N14 C30 H30B 109.00 . . . no
N14 C30 H30A 109.00 . . . no
H30A C30 H30B 108.00 . . . no
N15 C30 H30A 109.00 . . . no
N15 C30 H30B 109.00 . . . no
N15 C32 H32 127.00 . . . no
C33 C32 H32 127.00 . . . no
N16 C33 H33 127.00 . . . no
C32 C33 H33 127.00 . . . no
H34B C34 H34C 110.00 . . . no
H34A C34 H34C 109.00 . . . no
N16 C34 H34B 109.00 . . . no
N16 C34 H34C 109.00 . . . no
N16 C34 H34A 109.00 . . . no
H34A C34 H34B 109.00 . . . no
C35 C36 H36B 110.00 . . . no
C35 C36 H36C 109.00 . . . no
C35 C36 H36A 109.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 110.00 . . . no
C37 C38 H38B 109.00 . . . no
C37 C38 H38C 110.00 . . . no
H38A C38 H38B 109.00 . . . no
C37 C38 H38A 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
H38E C38A H38F 110.00 . . . no
H38D C38A H38E 110.00 . . . no
H38D C38A H38F 109.00 . . . no
C37A C38A H38D 109.00 . . . no
C37A C38A H38E 109.00 . . . no
C37A C38A H38F 109.00 . . . no
F1A P1A F2A 172.4(6) . . . yes
F1A P1A F3A 95.3(5) . . . yes
F1A P1A F4A 91.9(5) . . . yes
F1A P1A F5A 89.1(5) . . . yes
F1A P1A F6A 81.7(5) . . . yes
F2A P1A F3A 88.9(4) . . . yes
F2A P1A F4A 93.3(5) . . . yes
F2A P1A F5A 85.6(5) . . . yes
F2A P1A F6A 92.4(5) . . . yes
F3A P1A F4A 104.8(6) . . . yes
F3A P1A F5A 168.4(5) . . . yes
F3A P1A F6A 84.9(5) . . . yes
F4A P1A F5A 85.7(6) . . . yes
F4A P1A F6A 168.9(6) . . . yes
F5A P1A F6A 85.2(5) . . . yes
F7A P2A F8A 175.5(6) . . . yes
F7A P2A F9A 92.6(6) . . . yes
F7A P2A F10A 89.3(5) . . . yes
F7A P2A F11A 86.5(5) . . . yes
F7A P2A F12A 90.2(6) . . . yes
F8A P2A F9A 91.9(6) . . . yes
F8A P2A F10A 90.1(6) . . . yes
F8A P2A F11A 89.1(5) . . . yes
F8A P2A F12A 90.4(6) . . . yes
F9A P2A F10A 90.5(6) . . . yes
F9A P2A F11A 178.0(6) . . . yes
F9A P2A F12A 89.4(6) . . . yes
F10A P2A F11A 91.3(6) . . . yes
F10A P2A F12A 179.5(5) . . . yes
F11A P2A F12A 88.8(6) . . . yes
F19A P4A F20A 176(2) . . . yes
F19A P4A F21A 95.0(16) . . . yes
F19A P4A F22A 88.0(15) . . . yes
F19A P4A F23A 88.7(14) . . . yes
F19A P4A F24A 92.5(16) . . . yes
F20A P4A F21A 89.2(14) . . . yes
F20A P4A F22A 90.2(14) . . . yes
F20A P4A F23A 87.1(14) . . . yes
F20A P4A F24A 89.0(15) . . . yes
F21A P4A F22A 91.6(15) . . . yes
F21A P4A F23A 176.1(16) . . . yes
F21A P4A F24A 92.4(16) . . . yes
F22A P4A F23A 87.0(14) . . . yes
F22A P4A F24A 176(2) . . . yes
F23A P4A F24A 88.9(14) . . . yes

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
N17 Cu2 C6 N3 -77.2(3) . . . . no
N17 Cu2 C6 N4 101.7(3) . . . . no
C23 Cu2 C6 N3 83.4(3) . . . . no
C23 Cu2 C6 N4 -97.7(3) . . . . no
N17 Cu2 C23 N11 -5.7(3) . . . . no
N17 Cu2 C23 N12 171.7(2) . . . . no
C6 Cu2 C23 N11 -165.9(2) . . . . no
C6 Cu2 C23 N12 11.4(3) . . . . no
N18 Cu3 C10 N5 169.4(4) . . . . no
N18 Cu3 C10 N6 -2.7(4) . . . . no
C27 Cu3 C10 N5 5.0(3) . . . . no
C27 Cu3 C10 N6 -167.1(2) . . . . no
N18 Cu3 C27 N13 99.3(4) . . . . no
N18 Cu3 C27 N14 -79.6(4) . . . . no
C10 Cu3 C27 N13 -95.8(3) . . . . no
C10 Cu3 C27 N14 85.4(3) . . . . no
C1 N1 C2 Cu1 4.3(4) . . . . no
C1 N1 C2 N2 -178.5(3) . . . . no
C3 N1 C2 Cu1 -176.8(2) . . . . no
C3 N1 C2 N2 0.4(3) . . . . no
C1 N1 C3 C4 178.7(3) . . . . no
C2 N1 C3 C4 -0.3(3) . . . . no
C4 N2 C2 Cu1 176.8(2) . . . . no
C4 N2 C2 N1 -0.4(3) . . . . no
C5 N2 C2 Cu1 -1.1(4) . . . . no
C5 N2 C2 N1 -178.4(2) . . . . no
C2 N2 C4 C3 0.3(3) . . . . no
C5 N2 C4 C3 178.2(2) . . . . no
C2 N2 C5 N3 107.6(3) . . . . no
C4 N2 C5 N3 -70.0(3) . . . . no
C6 N3 C5 N2 -75.1(3) . . . . no
C7 N3 C5 N2 101.3(3) . . . . no
C5 N3 C6 Cu2 -3.5(4) . . . . no
C5 N3 C6 N4 177.4(3) . . . . no
C7 N3 C6 Cu2 179.7(2) . . . . no
C7 N3 C6 N4 0.6(3) . . . . no
C5 N3 C7 C8 -176.8(3) . . . . no
C6 N3 C7 C8 0.0(4) . . . . no
C8 N4 C6 Cu2 180.0(2) . . . . no
C8 N4 C6 N3 -0.9(3) . . . . no
C9 N4 C6 Cu2 3.6(4) . . . . no
C9 N4 C6 N3 -177.3(3) . . . . no
C6 N4 C8 C7 0.9(4) . . . . no
C9 N4 C8 C7 177.4(3) . . . . no
C6 N4 C9 N5 -52.3(4) . . . . no
C8 N4 C9 N5 131.7(3) . . . . no
C10 N5 C9 N4 95.7(3) . . . . no
C11 N5 C9 N4 -76.7(3) . . . . no
C9 N5 C10 Cu3 11.8(3) . . . . no
C9 N5 C10 N6 -174.3(2) . . . . no
C11 N5 C10 Cu3 -175.0(2) . . . . no
C11 N5 C10 N6 -1.1(3) . . . . no
C9 N5 C11 C12 174.5(3) . . . . no
C10 N5 C11 C12 1.4(4) . . . . no
C12 N6 C10 Cu3 173.8(2) . . . . no
C12 N6 C10 N5 0.4(3) . . . . no
C13 N6 C10 Cu3 -4.3(4) . . . . no
C13 N6 C10 N5 -177.7(2) . . . . no
C10 N6 C12 C11 0.4(3) . . . . no
C13 N6 C12 C11 178.5(3) . . . . no
C10 N6 C13 N7 98.3(3) . . . . no
C12 N6 C13 N7 -79.6(3) . . . . no
C14 N7 C13 N6 -47.3(3) . . . . no
C15 N7 C13 N6 138.7(2) . . . . no
C13 N7 C14 Cu4 14.0(4) . . . . no
C13 N7 C14 N8 -174.7(2) . . . . no
C15 N7 C14 Cu4 -171.5(2) . . . . no
C15 N7 C14 N8 -0.1(3) . . . . no
C13 N7 C15 C16 174.8(3) . . . . no
C14 N7 C15 C16 0.1(3) . . . . no
C16 N8 C14 Cu4 171.8(2) . . . . no
C16 N8 C14 N7 0.1(3) . . . . no
C17 N8 C14 Cu4 -6.2(4) . . . . no
C17 N8 C14 N7 -178.0(3) . . . . no
C14 N8 C16 C15 0.0(4) . . . . no
C17 N8 C16 C15 178.0(3) . . . . no
C18 N9 C19 Cu1 -2.7(5) . . . . no
C18 N9 C19 N10 179.1(3) . . . . no
C20 N9 C19 Cu1 177.9(3) . . . . no
C20 N9 C19 N10 -0.3(4) . . . . no
C18 N9 C20 C21 -178.8(3) . . . . no
C19 N9 C20 C21 0.7(4) . . . . no
C21 N10 C19 Cu1 -178.3(3) . . . . no
C21 N10 C19 N9 -0.2(4) . . . . no
C22 N10 C19 Cu1 9.7(4) . . . . no
C22 N10 C19 N9 -172.2(3) . . . . no
C19 N10 C21 C20 0.6(4) . . . . no
C22 N10 C21 C20 172.8(3) . . . . no
C19 N10 C22 N11 -38.6(4) . . . . no
C21 N10 C22 N11 150.3(3) . . . . no
C23 N11 C22 N10 92.4(3) . . . . no
C24 N11 C22 N10 -89.4(3) . . . . no
C22 N11 C23 Cu2 -2.5(4) . . . . no
C22 N11 C23 N12 179.7(2) . . . . no
C24 N11 C23 Cu2 179.1(2) . . . . no
C24 N11 C23 N12 1.3(3) . . . . no
C22 N11 C24 C25 -178.7(3) . . . . no
C23 N11 C24 C25 -0.3(4) . . . . no
C25 N12 C23 Cu2 -179.8(2) . . . . no
C25 N12 C23 N11 -1.8(3) . . . . no
C26 N12 C23 Cu2 5.2(4) . . . . no
C26 N12 C23 N11 -176.9(2) . . . . no
C23 N12 C25 C24 1.7(4) . . . . no
C26 N12 C25 C24 176.6(3) . . . . no
C23 N12 C26 N13 99.7(3) . . . . no
C25 N12 C26 N13 -74.7(4) . . . . no
C27 N13 C26 N12 -52.2(4) . . . . no
C28 N13 C26 N12 131.7(3) . . . . no
C26 N13 C27 Cu3 3.0(4) . . . . no
C26 N13 C27 N14 -177.9(3) . . . . no
C28 N13 C27 Cu3 179.5(2) . . . . no
C28 N13 C27 N14 -1.4(3) . . . . no
C26 N13 C28 C29 177.5(3) . . . . no
C27 N13 C28 C29 1.0(4) . . . . no
C29 N14 C27 Cu3 -179.6(2) . . . . no
C29 N14 C27 N13 1.3(3) . . . . no
C30 N14 C27 Cu3 -1.3(4) . . . . no
C30 N14 C27 N13 179.6(2) . . . . no
C27 N14 C29 C28 -0.8(4) . . . . no
C30 N14 C29 C28 -179.1(3) . . . . no
C27 N14 C30 N15 -74.3(3) . . . . no
C29 N14 C30 N15 103.8(3) . . . . no
C31 N15 C30 N14 106.3(3) . . . . no
C32 N15 C30 N14 -70.3(3) . . . . no
C30 N15 C31 Cu4 -1.6(4) . . . . no
C30 N15 C31 N16 -177.9(2) . . . . no
C32 N15 C31 Cu4 175.5(2) . . . . no
C32 N15 C31 N16 -0.8(3) . . . . no
C30 N15 C32 C33 178.1(3) . . . . no
C31 N15 C32 C33 1.1(3) . . . . no
C33 N16 C31 Cu4 -176.3(2) . . . . no
C33 N16 C31 N15 0.3(3) . . . . no
C34 N16 C31 Cu4 5.6(4) . . . . no
C34 N16 C31 N15 -177.9(3) . . . . no
C31 N16 C33 C32 0.4(4) . . . . no
C34 N16 C33 C32 178.5(3) . . . . no
N1 C3 C4 N2 0.0(3) . . . . no
N3 C7 C8 N4 -0.5(4) . . . . no
N5 C11 C12 N6 -1.1(4) . . . . no
N7 C15 C16 N8 -0.1(3) . . . . no
N9 C20 C21 N10 -0.7(4) . . . . no
N11 C24 C25 N12 -0.8(4) . . . . no
N13 C28 C29 N14 -0.1(4) . . . . no
N15 C32 C33 N16 -0.8(4) . . . . no



# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 1.000 410 114 ' '
2 0.000 0.500 1.000 211 45 ' '
3 0.500 0.500 0.500 409 114 ' '
4 0.500 1.000 0.500 211 45 ' '
_platon_squeeze_details          
;
The unit cell contains 6 molecules of acetonitrile which have were as a 
diffuse contribution to the overall scattering without specific atom positions 
by SQUEEZE/PLATON.
;

#===END
####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1401412'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H24 Cu2 N8, 2(F6 P)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C19 H24 Cu2 F12 N8 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         781.50
_chemical_compound_source        'see text'

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'
Cu Cu 0.3201 1.2651 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   20.099(9)
_cell_length_b                   10.385(4)
_cell_length_c                   13.286(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.55(4)
_cell_angle_gamma                90
_cell_volume                     2772.2(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.2035
_cell_measurement_theta_max      26.2802
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.298
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    1.759
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           20 s per frame
dx                                  40 mm
1202 frames measured in 4 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            29604
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5083
# number of observed reflections (> n sig(I))
_reflns_number_gt                4323
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2013 (Sheldrick, 2013), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0268P)²+2.6753P] 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_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5083
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.067

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu Uani 0.26427(2) 0.07995(3) 0.43789(2) 1.000 0.0169(1) d . . .
Cu2 Cu Uani 0.24747(2) 0.29975(3) 0.53652(2) 1.000 0.0161(1) d . . .
P1 P Uani 0.39814(3) 0.69164(7) 0.46019(5) 1.000 0.0241(2) d . . .
P2 P Uani 0.08592(3) 0.85030(7) 0.28383(5) 1.000 0.0209(2) d . . .
N1 N Uani 0.36125(10) 0.0328(2) 0.28218(15) 1.000 0.0199(7) d . . .
F1 F Uani 0.36042(8) 0.55565(15) 0.45909(14) 1.000 0.0405(6) d . . .
N2 N Uani 0.40069(10) 0.1628(2) 0.39226(15) 1.000 0.0186(6) d . . .
F2 F Uani 0.43619(8) 0.82609(17) 0.46171(14) 1.000 0.0424(6) d . . .
N3 N Uani 0.38459(10) 0.2015(2) 0.56825(15) 1.000 0.0184(6) d . . .
F3 F Uani 0.45800(9) 0.6291(2) 0.40236(16) 1.000 0.0573(8) d . . .
N4 N Uani 0.32199(10) 0.1429(2) 0.68640(15) 1.000 0.0189(6) d . . .
F4 F Uani 0.43456(9) 0.6543(2) 0.56366(13) 1.000 0.0524(7) d . . .
N5 N Uani 0.17455(10) -0.0075(2) 0.59512(15) 1.000 0.0183(6) d . . .
F5 F Uani 0.33951(8) 0.75250(18) 0.52076(17) 1.000 0.0576(8) d . . .
F6 F Uani 0.36229(11) 0.7276(2) 0.35784(16) 1.000 0.0714(9) d . . .
N6 N Uani 0.12329(10) 0.1108(2) 0.48759(15) 1.000 0.0186(6) d . . .
N7 N Uani 0.11637(10) 0.3301(2) 0.43347(15) 1.000 0.0194(6) d . . .
N8 N Uani 0.15466(10) 0.5105(2) 0.48314(15) 1.000 0.0186(6) d . . .
C1 C Uani 0.31600(13) -0.0504(3) 0.2245(2) 1.000 0.0281(9) d . . .
C2 C Uani 0.34515(12) 0.0953(2) 0.36674(18) 1.000 0.0191(8) d . . .
C3 C Uani 0.42506(13) 0.0610(3) 0.25512(19) 1.000 0.0256(9) d . . .
C4 C Uani 0.45010(12) 0.1422(3) 0.32426(19) 1.000 0.0243(8) d . . .
C5 C Uani 0.40532(12) 0.2566(3) 0.47391(18) 1.000 0.0211(8) d . . .
C6 C Uani 0.32191(12) 0.2159(2) 0.60232(18) 1.000 0.0182(8) d . . .
C7 C Uani 0.42202(12) 0.1204(3) 0.62896(19) 1.000 0.0229(8) d . . .
C8 C Uani 0.38260(12) 0.0830(3) 0.70372(19) 1.000 0.0235(8) d . . .
C9 C Uani 0.26381(13) 0.1235(3) 0.74822(19) 1.000 0.0235(8) d . . .
C10 C Uani 0.24266(13) -0.0165(3) 0.75196(19) 1.000 0.0236(8) d . . .
C11 C Uani 0.22781(12) -0.0764(2) 0.64935(19) 1.000 0.0201(8) d . . .
C12 C Uani 0.18371(12) 0.0578(2) 0.50893(18) 1.000 0.0187(8) d . . .
C13 C Uani 0.10986(12) 0.0046(3) 0.6268(2) 1.000 0.0224(8) d . . .
C14 C Uani 0.07806(12) 0.0788(3) 0.5598(2) 1.000 0.0232(8) d . . .
C15 C Uani 0.11115(12) 0.1953(2) 0.40383(19) 1.000 0.0221(8) d . . .
C16 C Uani 0.17085(12) 0.3851(2) 0.47821(18) 1.000 0.0184(8) d . . .
C17 C Uani 0.06768(12) 0.4201(3) 0.4124(2) 1.000 0.0251(8) d . . .
C18 C Uani 0.09149(12) 0.5333(3) 0.4443(2) 1.000 0.0245(8) d . . .
C19 C Uani 0.19853(13) 0.6116(3) 0.5221(2) 1.000 0.0246(8) d . . .
F7 F Uani 0.13658(8) 0.73218(16) 0.28478(12) 1.000 0.0365(6) d . . .
F8 F Uani 0.03577(7) 0.96913(15) 0.28381(12) 1.000 0.0312(5) d . . .
F9 F Uani 0.14709(7) 0.94795(16) 0.28088(12) 1.000 0.0343(6) d . . .
F10 F Uani 0.08855(8) 0.85160(15) 0.40417(11) 1.000 0.0292(5) d . . .
F11 F Uani 0.02467(7) 0.75279(15) 0.28599(12) 1.000 0.0322(5) d . . .
F12 F Uani 0.08268(8) 0.84634(17) 0.16361(11) 1.000 0.0351(6) d . . .
H1A H Uiso 0.30340 -0.00840 0.16070 1.000 0.0420 c RU . .
H1B H Uiso 0.27600 -0.06630 0.26320 1.000 0.0420 c RU . .
H1C H Uiso 0.33810 -0.13240 0.21080 1.000 0.0420 c RU . .
H3 H Uiso 0.44720 0.02880 0.19810 1.000 0.0310 c RU . .
H4 H Uiso 0.49350 0.17860 0.32620 1.000 0.0290 c RU . .
H5A H Uiso 0.45180 0.28720 0.48150 1.000 0.0250 c RU . .
H5B H Uiso 0.37690 0.33170 0.45690 1.000 0.0250 c RU . .
H7 H Uiso 0.46700 0.09570 0.61990 1.000 0.0270 c RU . .
H8 H Uiso 0.39410 0.02660 0.75770 1.000 0.0280 c RU . .
H9A H Uiso 0.22640 0.17580 0.72070 1.000 0.0280 c RU . .
H9B H Uiso 0.27410 0.15390 0.81750 1.000 0.0280 c RU . .
H10A H Uiso 0.20240 -0.02330 0.79290 1.000 0.0280 c RU . .
H10B H Uiso 0.27840 -0.06680 0.78640 1.000 0.0280 c RU . .
H11A H Uiso 0.26860 -0.07460 0.60920 1.000 0.0240 c RU . .
H11B H Uiso 0.21460 -0.16740 0.65810 1.000 0.0240 c RU . .
H13 H Uiso 0.09170 -0.03300 0.68520 1.000 0.0270 c RU . .
H14 H Uiso 0.03280 0.10500 0.56130 1.000 0.0280 c RU . .
H15A H Uiso 0.06610 0.17870 0.37490 1.000 0.0270 c RU . .
H15B H Uiso 0.14370 0.17710 0.35110 1.000 0.0270 c RU . .
H17 H Uiso 0.02530 0.40460 0.38120 1.000 0.0300 c RU . .
H18 H Uiso 0.06920 0.61400 0.44080 1.000 0.0290 c RU . .
H19A H Uiso 0.24470 0.59060 0.50680 1.000 0.0370 c RU . .
H19B H Uiso 0.19410 0.61840 0.59520 1.000 0.0370 c RU . .
H19C H Uiso 0.18630 0.69380 0.49050 1.000 0.0370 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C2 1.909(3) . . yes
Cu1 C12 1.910(3) . . yes
Cu2 C6 1.921(3) . . yes
Cu2 C16 1.922(3) . . yes
P1 F3 1.584(2) . . yes
P1 F1 1.6028(19) . . yes
P1 F2 1.592(2) . . yes
P1 F6 1.567(2) . . yes
P1 F4 1.588(2) . . yes
P1 F5 1.577(2) . . yes
P2 F10 1.5983(18) . . yes
P2 F7 1.5940(19) . . yes
P2 F11 1.5949(18) . . yes
P2 F12 1.5973(18) . . yes
P2 F9 1.5950(18) . . yes
P2 F8 1.5934(18) . . yes
N1 C2 1.345(3) . . yes
N1 C3 1.373(3) . . yes
N1 C1 1.457(4) . . yes
N2 C5 1.459(3) . . yes
N2 C2 1.354(3) . . yes
N2 C4 1.377(3) . . yes
N3 C6 1.358(3) . . yes
N3 C5 1.449(3) . . yes
N3 C7 1.376(3) . . yes
N4 C6 1.350(3) . . yes
N4 C8 1.382(3) . . yes
N4 C9 1.461(3) . . yes
N5 C12 1.348(3) . . yes
N5 C13 1.383(3) . . yes
N5 C11 1.461(3) . . yes
N6 C12 1.356(3) . . yes
N6 C14 1.380(3) . . yes
N6 C15 1.433(3) . . yes
N7 C17 1.377(3) . . yes
N7 C16 1.358(3) . . yes
N7 C15 1.457(3) . . yes
N8 C18 1.378(3) . . yes
N8 C16 1.344(3) . . yes
N8 C19 1.457(4) . . yes
C3 C4 1.335(4) . . no
C7 C8 1.345(4) . . no
C9 C10 1.516(4) . . no
C10 C11 1.521(4) . . no
C13 C14 1.328(4) . . no
C17 C18 1.334(4) . . no
C1 H1C 0.9800 . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11B 0.9900 . . no
C11 H11A 0.9900 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15A 0.9900 . . no
C15 H15B 0.9900 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19A 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Cu1 C12 177.87(10) . . . yes
C6 Cu2 C16 176.69(11) . . . yes
F2 P1 F5 90.42(11) . . . yes
F2 P1 F6 90.66(11) . . . yes
F3 P1 F4 88.93(11) . . . yes
F3 P1 F5 178.32(12) . . . yes
F3 P1 F6 90.82(12) . . . yes
F4 P1 F5 89.39(11) . . . yes
F4 P1 F6 179.64(12) . . . yes
F5 P1 F6 90.85(12) . . . yes
F1 P1 F2 179.48(11) . . . yes
F1 P1 F3 89.98(11) . . . yes
F1 P1 F4 89.98(11) . . . yes
F1 P1 F5 89.89(10) . . . yes
F1 P1 F6 89.76(11) . . . yes
F2 P1 F3 89.71(11) . . . yes
F2 P1 F4 89.61(11) . . . yes
F9 P2 F11 179.62(10) . . . yes
F9 P2 F12 90.14(10) . . . yes
F10 P2 F11 89.54(10) . . . yes
F10 P2 F12 178.92(11) . . . yes
F11 P2 F12 89.49(10) . . . yes
F7 P2 F12 89.82(10) . . . yes
F8 P2 F9 89.75(9) . . . yes
F8 P2 F10 89.85(10) . . . yes
F7 P2 F8 179.37(10) . . . yes
F7 P2 F9 89.82(10) . . . yes
F7 P2 F10 89.70(10) . . . yes
F7 P2 F11 90.26(10) . . . yes
F8 P2 F11 90.18(9) . . . yes
F8 P2 F12 90.64(10) . . . yes
F9 P2 F10 90.83(10) . . . yes
C2 N1 C3 111.3(2) . . . yes
C1 N1 C3 124.3(2) . . . yes
C1 N1 C2 124.4(2) . . . yes
C2 N2 C4 111.1(2) . . . yes
C2 N2 C5 124.6(2) . . . yes
C4 N2 C5 124.0(2) . . . yes
C5 N3 C7 125.7(2) . . . yes
C5 N3 C6 122.4(2) . . . yes
C6 N3 C7 111.7(2) . . . yes
C6 N4 C9 124.0(2) . . . yes
C6 N4 C8 111.8(2) . . . yes
C8 N4 C9 124.0(2) . . . yes
C12 N5 C13 111.3(2) . . . yes
C11 N5 C12 123.4(2) . . . yes
C11 N5 C13 125.2(2) . . . yes
C14 N6 C15 125.9(2) . . . yes
C12 N6 C14 111.1(2) . . . yes
C12 N6 C15 122.9(2) . . . yes
C16 N7 C17 111.3(2) . . . yes
C15 N7 C16 125.0(2) . . . yes
C15 N7 C17 123.5(2) . . . yes
C16 N8 C19 124.8(2) . . . yes
C16 N8 C18 111.7(2) . . . yes
C18 N8 C19 123.5(2) . . . yes
Cu1 C2 N2 128.81(18) . . . yes
Cu1 C2 N1 126.93(18) . . . yes
N1 C2 N2 104.1(2) . . . yes
N1 C3 C4 107.0(2) . . . yes
N2 C4 C3 106.5(2) . . . yes
N2 C5 N3 111.4(2) . . . yes
N3 C6 N4 103.5(2) . . . yes
Cu2 C6 N3 128.04(18) . . . yes
Cu2 C6 N4 127.92(18) . . . yes
N3 C7 C8 106.6(2) . . . yes
N4 C8 C7 106.4(2) . . . yes
N4 C9 C10 112.3(2) . . . yes
C9 C10 C11 114.3(2) . . . no
N5 C11 C10 111.4(2) . . . yes
Cu1 C12 N5 128.14(18) . . . yes
N5 C12 N6 103.9(2) . . . yes
Cu1 C12 N6 127.88(18) . . . yes
N5 C13 C14 106.7(2) . . . yes
N6 C14 C13 107.0(2) . . . yes
N6 C15 N7 111.7(2) . . . yes
Cu2 C16 N8 128.28(18) . . . yes
Cu2 C16 N7 127.63(17) . . . yes
N7 C16 N8 103.6(2) . . . yes
N7 C17 C18 106.7(2) . . . yes
N8 C18 C17 106.7(2) . . . yes
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 110.00 . . . no
N1 C1 H1A 110.00 . . . no
N1 C1 H1B 109.00 . . . no
N1 C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
N1 C3 H3 127.00 . . . no
C4 C3 H3 127.00 . . . no
C3 C4 H4 127.00 . . . no
N2 C4 H4 127.00 . . . no
N2 C5 H5B 109.00 . . . no
N2 C5 H5A 109.00 . . . no
N3 C5 H5B 109.00 . . . no
H5A C5 H5B 108.00 . . . no
N3 C5 H5A 109.00 . . . no
C8 C7 H7 127.00 . . . no
N3 C7 H7 127.00 . . . no
N4 C8 H8 127.00 . . . no
C7 C8 H8 127.00 . . . no
C10 C9 H9A 109.00 . . . no
N4 C9 H9B 109.00 . . . no
N4 C9 H9A 109.00 . . . no
C10 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
H10A C10 H10B 108.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
C11 C10 H10A 109.00 . . . no
C11 C10 H10B 109.00 . . . no
C10 C11 H11A 109.00 . . . no
N5 C11 H11A 109.00 . . . no
N5 C11 H11B 109.00 . . . no
C10 C11 H11B 109.00 . . . no
H11A C11 H11B 108.00 . . . no
C14 C13 H13 127.00 . . . no
N5 C13 H13 127.00 . . . no
N6 C14 H14 126.00 . . . no
C13 C14 H14 127.00 . . . no
N6 C15 H15B 109.00 . . . no
N6 C15 H15A 109.00 . . . no
H15A C15 H15B 108.00 . . . no
N7 C15 H15A 109.00 . . . no
N7 C15 H15B 109.00 . . . no
N7 C17 H17 127.00 . . . no
C18 C17 H17 127.00 . . . no
C17 C18 H18 127.00 . . . no
N8 C18 H18 127.00 . . . no
H19B C19 H19C 109.00 . . . no
N8 C19 H19A 109.00 . . . no
N8 C19 H19B 109.00 . . . no
N8 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C2 Cu1 5.9(3) . . . . no
C1 N1 C2 N2 -178.2(2) . . . . no
C3 N1 C2 Cu1 -176.21(19) . . . . no
C3 N1 C2 N2 -0.4(3) . . . . no
C1 N1 C3 C4 178.3(2) . . . . no
C2 N1 C3 C4 0.5(3) . . . . no
C4 N2 C2 Cu1 175.87(19) . . . . no
C4 N2 C2 N1 0.1(3) . . . . no
C5 N2 C2 Cu1 -10.8(3) . . . . no
C5 N2 C2 N1 173.4(2) . . . . no
C2 N2 C4 C3 0.2(3) . . . . no
C5 N2 C4 C3 -173.2(2) . . . . no
C2 N2 C5 N3 54.1(3) . . . . no
C4 N2 C5 N3 -133.5(2) . . . . no
C6 N3 C5 N2 -96.2(3) . . . . no
C7 N3 C5 N2 77.6(3) . . . . no
C5 N3 C6 Cu2 3.2(3) . . . . no
C5 N3 C6 N4 175.3(2) . . . . no
C7 N3 C6 Cu2 -171.28(19) . . . . no
C7 N3 C6 N4 0.8(3) . . . . no
C5 N3 C7 C8 -174.7(2) . . . . no
C6 N3 C7 C8 -0.5(3) . . . . no
C8 N4 C6 Cu2 171.22(19) . . . . no
C8 N4 C6 N3 -0.9(3) . . . . no
C9 N4 C6 Cu2 -5.4(3) . . . . no
C9 N4 C6 N3 -177.5(2) . . . . no
C6 N4 C8 C7 0.6(3) . . . . no
C9 N4 C8 C7 177.2(2) . . . . no
C6 N4 C9 C10 117.9(3) . . . . no
C8 N4 C9 C10 -58.3(3) . . . . no
C12 N5 C11 C10 114.9(3) . . . . no
C13 N5 C11 C10 -62.0(3) . . . . no
C11 N5 C12 Cu1 -0.9(3) . . . . no
C11 N5 C12 N6 -177.3(2) . . . . no
C13 N5 C12 Cu1 176.36(19) . . . . no
C13 N5 C12 N6 0.0(3) . . . . no
C11 N5 C13 C14 177.0(2) . . . . no
C12 N5 C13 C14 -0.2(3) . . . . no
C14 N6 C12 Cu1 -176.16(19) . . . . no
C14 N6 C12 N5 0.2(3) . . . . no
C15 N6 C12 Cu1 0.1(3) . . . . no
C15 N6 C12 N5 176.5(2) . . . . no
C12 N6 C14 C13 -0.4(3) . . . . no
C15 N6 C14 C13 -176.5(2) . . . . no
C12 N6 C15 N7 -95.5(3) . . . . no
C14 N6 C15 N7 80.2(3) . . . . no
C16 N7 C15 N6 57.2(3) . . . . no
C17 N7 C15 N6 -127.8(2) . . . . no
C15 N7 C16 Cu2 -12.5(3) . . . . no
C15 N7 C16 N8 175.0(2) . . . . no
C17 N7 C16 Cu2 172.02(19) . . . . no
C17 N7 C16 N8 -0.6(3) . . . . no
C15 N7 C17 C18 -175.7(2) . . . . no
C16 N7 C17 C18 -0.1(3) . . . . no
C18 N8 C16 Cu2 -171.47(19) . . . . no
C18 N8 C16 N7 1.0(3) . . . . no
C19 N8 C16 Cu2 10.0(4) . . . . no
C19 N8 C16 N7 -177.5(2) . . . . no
C16 N8 C18 C17 -1.1(3) . . . . no
C19 N8 C18 C17 177.4(2) . . . . no
N1 C3 C4 N2 -0.4(3) . . . . no
N3 C7 C8 N4 -0.1(3) . . . . no
N4 C9 C10 C11 -56.7(3) . . . . no
C9 C10 C11 N5 -59.3(3) . . . . no
N5 C13 C14 N6 0.3(3) . . . . no
N7 C17 C18 N8 0.7(3) . . . . no


#===END
####################################################################### 
# 
# 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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 1401413'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H24 Au2 N8, 2(F6 P)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C19 H24 Au2 F12 N8 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1048.34
_chemical_compound_source        'see text'

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'
Au Au -2.0133 8.8022 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   20.5116(4)
_cell_length_b                   10.3863(2)
_cell_length_c                   13.2141(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.212(1)
_cell_angle_gamma                90
_cell_volume                     2813.03(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.4949
_cell_measurement_theta_max      27.6568
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.084
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    10.640
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.4649
_exptl_absorpt_correction_T_max  0.7457

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           10 s per frame
dx                                  40 mm
3545 frames measured in 8 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            86851
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6725
# number of observed reflections (> n sig(I))
_reflns_number_gt                5597
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0128P)²+3.8269P] 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_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6725
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0419
_refine_ls_wR_factor_gt          0.0392
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.153

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au Uani 0.26488(2) 0.43600(2) 0.43337(2) 1.000 0.0119(1) d . . .
Au2 Au Uani 0.24983(2) 0.19037(2) 0.54479(2) 1.000 0.0118(1) d . . .
P1 P Uani 0.40169(5) 0.80736(9) 0.46107(8) 1.000 0.0161(3) d . . .
P2 P Uani 0.08314(5) 0.65167(9) 0.28466(8) 1.000 0.0159(3) d . . .
N1 N Uani 0.36618(16) 0.4739(3) 0.2763(2) 1.000 0.0139(9) d . . .
F1 F Uani 0.34329(12) 0.7478(2) 0.5207(2) 1.000 0.0360(9) d . . .
N2 N Uani 0.40195(15) 0.3425(3) 0.3906(2) 1.000 0.0128(9) d . . .
F2 F Uani 0.46083(14) 0.8686(3) 0.4026(2) 1.000 0.0418(10) d . . .
N3 N Uani 0.38645(15) 0.3057(3) 0.5689(2) 1.000 0.0119(9) d . . .
F3 F Uani 0.36587(15) 0.7735(3) 0.3564(2) 1.000 0.0468(10) d . . .
N4 N Uani 0.32699(15) 0.3639(3) 0.6904(2) 1.000 0.0122(9) d . . .
F4 F Uani 0.36568(12) 0.9448(2) 0.46058(19) 1.000 0.0308(8) d . . .
N5 N Uani 0.17557(16) 0.5119(3) 0.6019(2) 1.000 0.0136(9) d . . .
F5 F Uani 0.43858(13) 0.8439(2) 0.56617(18) 1.000 0.0327(9) d . . .
F6 F Uani 0.43797(12) 0.6711(2) 0.46209(19) 1.000 0.0312(8) d . . .
N6 N Uani 0.12490(15) 0.3909(3) 0.4931(2) 1.000 0.0122(9) d . . .
N7 N Uani 0.11602(15) 0.1696(3) 0.4390(2) 1.000 0.0127(9) d . . .
N8 N Uani 0.15048(16) -0.0158(3) 0.4862(2) 1.000 0.0141(9) d . . .
C1 C Uani 0.3241(2) 0.5612(3) 0.2164(3) 1.000 0.0184(11) d . . .
C2 C Uani 0.34885(19) 0.4151(3) 0.3619(3) 1.000 0.0131(10) d . . .
C3 C Uani 0.4282(2) 0.4386(4) 0.2503(3) 1.000 0.0196(11) d . . .
C4 C Uani 0.45089(19) 0.3561(3) 0.3221(3) 1.000 0.0173(11) d . . .
C5 C Uani 0.40493(19) 0.2492(3) 0.4743(3) 1.000 0.0127(11) d . . .
C6 C Uani 0.32738(18) 0.2868(3) 0.6084(3) 1.000 0.0124(11) d . . .
C7 C Uani 0.42305(19) 0.3936(3) 0.6255(3) 1.000 0.0159(11) d . . .
C8 C Uani 0.38547(19) 0.4305(4) 0.7021(3) 1.000 0.0181(11) d . . .
C9 C Uani 0.27071(19) 0.3810(3) 0.7539(3) 1.000 0.0153(11) d . . .
C10 C Uani 0.2471(2) 0.5207(3) 0.7575(3) 1.000 0.0177(11) d . . .
C11 C Uani 0.2285(2) 0.5816(3) 0.6564(3) 1.000 0.0162(11) d . . .
C12 C Uani 0.18275(19) 0.4514(3) 0.5127(3) 1.000 0.0132(10) d . . .
C13 C Uani 0.11357(19) 0.4903(3) 0.6374(3) 1.000 0.0160(11) d . . .
C14 C Uani 0.0822(2) 0.4145(3) 0.5693(3) 1.000 0.0183(11) d . . .
C15 C Uani 0.1128(2) 0.3063(3) 0.4086(3) 1.000 0.0166(11) d . . .
C16 C Uani 0.16824(18) 0.1091(3) 0.4834(3) 1.000 0.0119(11) d . . .
C17 C Uani 0.0663(2) 0.0840(3) 0.4160(3) 1.000 0.0174(11) d . . .
C18 C Uani 0.08788(19) -0.0326(4) 0.4457(3) 1.000 0.0180(11) d . . .
C19 C Uani 0.1921(2) -0.1201(3) 0.5250(3) 1.000 0.0178(11) d . . .
F7 F Uani 0.02290(11) 0.7497(2) 0.28778(18) 1.000 0.0257(8) d . . .
F8 F Uani 0.14332(12) 0.5544(2) 0.28022(18) 1.000 0.0282(8) d . . .
F9 F Uani 0.08563(12) 0.6454(2) 0.40602(17) 1.000 0.0248(7) d . . .
F10 F Uani 0.03359(12) 0.5330(2) 0.28004(18) 1.000 0.0281(8) d . . .
F11 F Uani 0.07980(12) 0.6612(2) 0.16377(17) 1.000 0.0281(8) d . . .
F12 F Uani 0.13294(12) 0.7705(2) 0.29023(18) 1.000 0.0272(8) d . . .
H1A H Uiso 0.31180 0.52050 0.15150 1.000 0.0280 c RU . .
H1B H Uiso 0.34760 0.64150 0.20410 1.000 0.0280 c RU . .
H1C H Uiso 0.28470 0.58000 0.25340 1.000 0.0280 c RU . .
H3 H Uiso 0.45060 0.46690 0.19280 1.000 0.0240 c RU . .
H4 H Uiso 0.49240 0.31530 0.32520 1.000 0.0210 c RU . .
H5A H Uiso 0.37550 0.17610 0.45750 1.000 0.0150 c RU . .
H5B H Uiso 0.44990 0.21500 0.48230 1.000 0.0150 c RU . .
H7 H Uiso 0.46600 0.42220 0.61310 1.000 0.0190 c RU . .
H8 H Uiso 0.39690 0.49060 0.75400 1.000 0.0210 c RU . .
H9A H Uiso 0.28260 0.35200 0.82360 1.000 0.0180 c RU . .
H9B H Uiso 0.23450 0.32590 0.72760 1.000 0.0180 c RU . .
H10A H Uiso 0.20880 0.52450 0.80080 1.000 0.0210 c RU . .
H10B H Uiso 0.28200 0.57340 0.79070 1.000 0.0210 c RU . .
H11A H Uiso 0.21470 0.67160 0.66750 1.000 0.0200 c RU . .
H11B H Uiso 0.26730 0.58350 0.61400 1.000 0.0200 c RU . .
H13 H Uiso 0.09670 0.52290 0.69820 1.000 0.0190 c RU . .
H14 H Uiso 0.03890 0.38300 0.57270 1.000 0.0220 c RU . .
H15A H Uiso 0.14550 0.32270 0.35690 1.000 0.0200 c RU . .
H15B H Uiso 0.06910 0.32480 0.37750 1.000 0.0200 c RU . .
H17 H Uiso 0.02490 0.10370 0.38520 1.000 0.0210 c RU . .
H18 H Uiso 0.06460 -0.11150 0.44000 1.000 0.0220 c RU . .
H19A H Uiso 0.23580 -0.11100 0.49850 1.000 0.0270 c RU . .
H19B H Uiso 0.17340 -0.20300 0.50330 1.000 0.0270 c RU . .
H19C H Uiso 0.19490 -0.11650 0.59910 1.000 0.0270 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 2.9676(3) . . yes
Au1 C2 2.008(4) . . yes
Au1 C12 2.025(4) . . yes
Au2 C6 2.034(4) . . yes
Au2 C16 2.017(4) . . yes
P1 F3 1.581(3) . . yes
P1 F1 1.585(3) . . yes
P1 F2 1.595(3) . . yes
P1 F6 1.599(2) . . yes
P1 F4 1.607(2) . . yes
P1 F5 1.601(3) . . yes
P2 F10 1.597(2) . . yes
P2 F7 1.603(2) . . yes
P2 F11 1.599(2) . . yes
P2 F12 1.602(2) . . yes
P2 F9 1.604(2) . . yes
P2 F8 1.598(3) . . yes
N1 C2 1.345(5) . . yes
N1 C3 1.380(5) . . yes
N1 C1 1.463(5) . . yes
N2 C5 1.470(5) . . yes
N2 C2 1.366(5) . . yes
N2 C4 1.385(5) . . yes
N3 C6 1.352(5) . . yes
N3 C5 1.445(5) . . yes
N3 C7 1.383(5) . . yes
N4 C6 1.348(5) . . yes
N4 C8 1.388(5) . . yes
N4 C9 1.464(5) . . yes
N5 C12 1.349(5) . . yes
N5 C13 1.391(5) . . yes
N5 C11 1.470(5) . . yes
N6 C12 1.359(5) . . yes
N6 C14 1.382(5) . . yes
N6 C15 1.435(5) . . yes
N7 C17 1.378(5) . . yes
N7 C16 1.356(5) . . yes
N7 C15 1.476(4) . . yes
N8 C18 1.383(5) . . yes
N8 C16 1.348(4) . . yes
N8 C19 1.460(5) . . yes
C3 C4 1.348(5) . . no
C7 C8 1.351(6) . . no
C9 C10 1.531(5) . . no
C10 C11 1.514(5) . . no
C13 C14 1.341(5) . . no
C17 C18 1.343(5) . . no
C1 H1C 0.9800 . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11B 0.9900 . . no
C11 H11A 0.9900 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15A 0.9900 . . no
C15 H15B 0.9900 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19A 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Au2 Au1 C2 104.36(9) . . . yes
Au2 Au1 C12 72.93(9) . . . yes
C2 Au1 C12 176.53(15) . . . yes
Au1 Au2 C6 71.76(10) . . . yes
Au1 Au2 C16 105.12(10) . . . yes
C6 Au2 C16 174.91(13) . . . yes
F2 P1 F5 89.02(14) . . . yes
F2 P1 F6 89.69(15) . . . yes
F3 P1 F4 89.77(15) . . . yes
F3 P1 F5 178.95(16) . . . yes
F3 P1 F6 90.63(15) . . . yes
F4 P1 F5 89.70(13) . . . yes
F4 P1 F6 179.55(15) . . . yes
F5 P1 F6 89.90(13) . . . yes
F1 P1 F2 179.09(16) . . . yes
F1 P1 F3 90.77(15) . . . yes
F1 P1 F4 89.58(13) . . . yes
F1 P1 F5 90.13(14) . . . yes
F1 P1 F6 90.62(13) . . . yes
F2 P1 F3 90.08(16) . . . yes
F2 P1 F4 90.11(15) . . . yes
F9 P2 F11 178.63(13) . . . yes
F9 P2 F12 89.41(13) . . . yes
F10 P2 F11 90.40(13) . . . yes
F10 P2 F12 179.55(14) . . . yes
F11 P2 F12 90.05(13) . . . yes
F7 P2 F12 90.01(12) . . . yes
F8 P2 F9 90.93(13) . . . yes
F8 P2 F10 90.12(12) . . . yes
F7 P2 F8 179.34(14) . . . yes
F7 P2 F9 89.71(13) . . . yes
F7 P2 F10 90.07(12) . . . yes
F7 P2 F11 89.03(13) . . . yes
F8 P2 F11 90.33(13) . . . yes
F8 P2 F12 89.81(13) . . . yes
F9 P2 F10 90.15(13) . . . yes
C2 N1 C3 111.4(3) . . . yes
C1 N1 C3 124.1(3) . . . yes
C1 N1 C2 124.5(3) . . . yes
C2 N2 C4 110.6(3) . . . yes
C2 N2 C5 125.6(3) . . . yes
C4 N2 C5 123.3(3) . . . yes
C5 N3 C7 125.5(3) . . . yes
C5 N3 C6 123.0(3) . . . yes
C6 N3 C7 111.3(3) . . . yes
C6 N4 C9 124.2(3) . . . yes
C6 N4 C8 110.7(3) . . . yes
C8 N4 C9 125.0(3) . . . yes
C12 N5 C13 110.6(3) . . . yes
C11 N5 C12 123.7(3) . . . yes
C11 N5 C13 125.6(3) . . . yes
C14 N6 C15 125.5(3) . . . yes
C12 N6 C14 110.6(3) . . . yes
C12 N6 C15 123.7(3) . . . yes
C16 N7 C17 111.2(3) . . . yes
C15 N7 C16 126.1(3) . . . yes
C15 N7 C17 122.4(3) . . . yes
C16 N8 C19 124.7(3) . . . yes
C16 N8 C18 111.0(3) . . . yes
C18 N8 C19 124.3(3) . . . yes
Au1 C2 N2 128.2(3) . . . yes
Au1 C2 N1 127.3(3) . . . yes
N1 C2 N2 104.5(3) . . . yes
N1 C3 C4 106.9(3) . . . yes
N2 C4 C3 106.6(3) . . . yes
N2 C5 N3 112.3(3) . . . yes
N3 C6 N4 104.9(3) . . . yes
Au2 C6 N3 127.6(3) . . . yes
Au2 C6 N4 126.6(3) . . . yes
N3 C7 C8 106.2(3) . . . yes
N4 C8 C7 106.9(3) . . . yes
N4 C9 C10 113.0(3) . . . yes
C9 C10 C11 116.0(3) . . . no
N5 C11 C10 112.5(3) . . . yes
Au1 C12 N5 127.6(3) . . . yes
N5 C12 N6 105.0(3) . . . yes
Au1 C12 N6 127.1(3) . . . yes
N5 C13 C14 106.8(3) . . . yes
N6 C14 C13 107.0(3) . . . yes
N6 C15 N7 111.9(3) . . . yes
Au2 C16 N8 127.8(3) . . . yes
Au2 C16 N7 127.6(2) . . . yes
N7 C16 N8 104.4(3) . . . yes
N7 C17 C18 106.5(3) . . . yes
N8 C18 C17 106.9(3) . . . yes
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
N1 C1 H1A 109.00 . . . no
N1 C1 H1B 109.00 . . . no
N1 C1 H1C 110.00 . . . no
H1B C1 H1C 109.00 . . . no
N1 C3 H3 127.00 . . . no
C4 C3 H3 127.00 . . . no
C3 C4 H4 127.00 . . . no
N2 C4 H4 127.00 . . . no
N2 C5 H5B 109.00 . . . no
N2 C5 H5A 109.00 . . . no
N3 C5 H5B 109.00 . . . no
H5A C5 H5B 108.00 . . . no
N3 C5 H5A 109.00 . . . no
C8 C7 H7 127.00 . . . no
N3 C7 H7 127.00 . . . no
N4 C8 H8 127.00 . . . no
C7 C8 H8 127.00 . . . no
C10 C9 H9A 109.00 . . . no
N4 C9 H9B 109.00 . . . no
N4 C9 H9A 109.00 . . . no
C10 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
H10A C10 H10B 107.00 . . . no
C9 C10 H10A 108.00 . . . no
C9 C10 H10B 108.00 . . . no
C11 C10 H10A 108.00 . . . no
C11 C10 H10B 108.00 . . . no
C10 C11 H11A 109.00 . . . no
N5 C11 H11A 109.00 . . . no
N5 C11 H11B 109.00 . . . no
C10 C11 H11B 109.00 . . . no
H11A C11 H11B 108.00 . . . no
C14 C13 H13 127.00 . . . no
N5 C13 H13 127.00 . . . no
N6 C14 H14 126.00 . . . no
C13 C14 H14 127.00 . . . no
N6 C15 H15B 109.00 . . . no
N6 C15 H15A 109.00 . . . no
H15A C15 H15B 108.00 . . . no
N7 C15 H15A 109.00 . . . no
N7 C15 H15B 109.00 . . . no
N7 C17 H17 127.00 . . . no
C18 C17 H17 127.00 . . . no
C17 C18 H18 127.00 . . . no
N8 C18 H18 127.00 . . . no
H19B C19 H19C 109.00 . . . no
N8 C19 H19A 109.00 . . . no
N8 C19 H19B 109.00 . . . no
N8 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 110.00 . . . no

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
C2 Au1 Au2 C6 67.90(16) . . . . no
C2 Au1 Au2 C16 -116.31(16) . . . . no
C12 Au1 Au2 C6 -109.86(16) . . . . no
C12 Au1 Au2 C16 65.94(16) . . . . no
Au2 Au1 C2 N1 154.1(3) . . . . no
Au2 Au1 C2 N2 -28.6(3) . . . . no
Au2 Au1 C12 N5 99.8(3) . . . . no
Au2 Au1 C12 N6 -72.2(3) . . . . no
Au1 Au2 C6 N3 -71.6(3) . . . . no
Au1 Au2 C6 N4 95.9(3) . . . . no
Au1 Au2 C16 N7 -27.8(4) . . . . no
Au1 Au2 C16 N8 159.4(3) . . . . no
C1 N1 C2 Au1 -3.1(5) . . . . no
C1 N1 C2 N2 179.1(3) . . . . no
C3 N1 C2 Au1 178.6(3) . . . . no
C3 N1 C2 N2 0.8(4) . . . . no
C1 N1 C3 C4 -178.9(3) . . . . no
C2 N1 C3 C4 -0.6(4) . . . . no
C4 N2 C2 Au1 -178.5(3) . . . . no
C4 N2 C2 N1 -0.7(4) . . . . no
C5 N2 C2 Au1 9.1(5) . . . . no
C5 N2 C2 N1 -173.1(3) . . . . no
C2 N2 C4 C3 0.4(4) . . . . no
C5 N2 C4 C3 173.0(3) . . . . no
C2 N2 C5 N3 -54.5(5) . . . . no
C4 N2 C5 N3 134.0(3) . . . . no
C6 N3 C5 N2 102.5(4) . . . . no
C7 N3 C5 N2 -71.2(4) . . . . no
C5 N3 C6 Au2 -4.8(5) . . . . no
C5 N3 C6 N4 -174.4(3) . . . . no
C7 N3 C6 Au2 169.8(2) . . . . no
C7 N3 C6 N4 0.1(4) . . . . no
C5 N3 C7 C8 174.2(3) . . . . no
C6 N3 C7 C8 -0.2(4) . . . . no
C8 N4 C6 Au2 -169.8(3) . . . . no
C8 N4 C6 N3 0.0(4) . . . . no
C9 N4 C6 Au2 6.3(5) . . . . no
C9 N4 C6 N3 176.1(3) . . . . no
C6 N4 C8 C7 -0.1(4) . . . . no
C9 N4 C8 C7 -176.2(3) . . . . no
C6 N4 C9 C10 -120.0(4) . . . . no
C8 N4 C9 C10 55.6(5) . . . . no
C12 N5 C11 C10 -115.6(4) . . . . no
C13 N5 C11 C10 59.2(4) . . . . no
C11 N5 C12 Au1 1.5(5) . . . . no
C11 N5 C12 N6 175.0(3) . . . . no
C13 N5 C12 Au1 -173.9(2) . . . . no
C13 N5 C12 N6 -0.5(4) . . . . no
C11 N5 C13 C14 -174.9(3) . . . . no
C12 N5 C13 C14 0.4(4) . . . . no
C14 N6 C12 Au1 173.9(3) . . . . no
C14 N6 C12 N5 0.4(4) . . . . no
C15 N6 C12 Au1 -1.6(5) . . . . no
C15 N6 C12 N5 -175.0(3) . . . . no
C12 N6 C14 C13 -0.1(4) . . . . no
C15 N6 C14 C13 175.2(3) . . . . no
C12 N6 C15 N7 101.7(4) . . . . no
C14 N6 C15 N7 -73.0(4) . . . . no
C16 N7 C15 N6 -59.3(5) . . . . no
C17 N7 C15 N6 127.0(4) . . . . no
C15 N7 C16 Au2 12.5(5) . . . . no
C15 N7 C16 N8 -173.4(3) . . . . no
C17 N7 C16 Au2 -173.2(3) . . . . no
C17 N7 C16 N8 0.9(4) . . . . no
C15 N7 C17 C18 174.1(3) . . . . no
C16 N7 C17 C18 -0.5(4) . . . . no
C18 N8 C16 Au2 173.1(3) . . . . no
C18 N8 C16 N7 -0.9(4) . . . . no
C19 N8 C16 Au2 -7.9(5) . . . . no
C19 N8 C16 N7 178.0(3) . . . . no
C16 N8 C18 C17 0.6(4) . . . . no
C19 N8 C18 C17 -178.3(3) . . . . no
N1 C3 C4 N2 0.1(4) . . . . no
N3 C7 C8 N4 0.2(4) . . . . no
N4 C9 C10 C11 57.2(4) . . . . no
C9 C10 C11 N5 59.5(4) . . . . no
N5 C13 C14 N6 -0.2(4) . . . . no
N7 C17 C18 N8 -0.1(4) . . . . no



#===END
####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 1401414'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 N8 Ni, 2(F6 P)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C17 H20 F12 N8 Ni P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         685.04
_chemical_compound_source        'see text'

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.3012(3)
_cell_length_b                   11.7988(4)
_cell_length_c                   12.1199(4)
_cell_angle_alpha                61.167(1)
_cell_angle_beta                 70.741(1)
_cell_angle_gamma                85.349(1)
_cell_volume                     1212.81(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.5532
_cell_measurement_theta_max      28.2486
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    1.051
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_T_max  0.7457

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           5 s per frame
dx                                  35 mm
4397 frames measured in 13 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  'MONTEL optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            63331
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6041
# number of observed reflections (> n sig(I))
_reflns_number_gt                5334
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 2008), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0309P)²+1.1612P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6041
_refine_ls_number_parameters     427
_refine_ls_number_restraints     237
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.064

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni Uani 0.06512(2) 0.34835(2) 0.38280(2) 1.000 0.0139(1) d . . .
P1 P Uani 0.68900(5) 0.29040(5) 0.29234(5) 1.000 0.0263(2) d . . .
P2 P Uani 0.33857(7) 0.10775(6) 0.85005(7) 0.920(3) 0.0147(2) d DUP A 1
P2A P Uani 0.3487(8) 0.1107(7) 0.8696(7) 0.080(3) 0.0251(12) d DUP A 2
F1 F Uani 0.5696(2) 0.3189(2) 0.3952(2) 1.000 0.0905(8) d . . .
N1 N Uani 0.21778(16) 0.27319(15) 0.17909(15) 1.000 0.0202(4) d . . .
F2 F Uani 0.80545(15) 0.26339(14) 0.18625(14) 1.000 0.0442(5) d . . .
N2 N Uani 0.27973(15) 0.17933(14) 0.35208(15) 1.000 0.0175(4) d . . .
F3 F Uani 0.61398(16) 0.36344(15) 0.18366(18) 1.000 0.0548(6) d . . .
N3 N Uani 0.14006(15) 0.11416(14) 0.57494(14) 1.000 0.0172(4) d . . .
F4 F Uani 0.77481(18) 0.42312(15) 0.23970(16) 1.000 0.0545(5) d . . .
N4 N Uani -0.07026(15) 0.14069(14) 0.65479(14) 1.000 0.0165(4) d . . .
F5 F Uani 0.7667(2) 0.21502(18) 0.39764(16) 1.000 0.0718(7) d . . .
N5 N Uani -0.19999(14) 0.32482(14) 0.58415(14) 1.000 0.0167(4) d . . .
N6 N Uani -0.15367(15) 0.51517(14) 0.41597(15) 1.000 0.0170(4) d . . .
F6 F Uani 0.60415(15) 0.15560(13) 0.34676(16) 1.000 0.0448(5) d . . .
N7 N Uani 0.04580(15) 0.62561(14) 0.21832(14) 1.000 0.0171(4) d . . .
N8 N Uani 0.25294(16) 0.57983(15) 0.15817(15) 1.000 0.0198(4) d . . .
C1 C Uani 0.1471(2) 0.3526(2) 0.0838(2) 1.000 0.0291(6) d . . .
C2 C Uani 0.19636(17) 0.26872(17) 0.29729(17) 1.000 0.0166(5) d . . .
C3 C Uani 0.31493(19) 0.19001(19) 0.1599(2) 1.000 0.0240(6) d . . .
C4 C Uani 0.35404(18) 0.13063(18) 0.26870(19) 1.000 0.0216(5) d . . .
C5 C Uani 0.28241(18) 0.13875(18) 0.48480(17) 1.000 0.0196(5) d . . .
C6 C Uani 0.03980(17) 0.19204(16) 0.54168(17) 1.000 0.0158(5) d . . .
C7 C Uani 0.09282(19) 0.01632(18) 0.70646(18) 1.000 0.0208(5) d . . .
C8 C Uani -0.04001(19) 0.03256(18) 0.75703(18) 1.000 0.0203(5) d . . .
C9 C Uani -0.20728(17) 0.18411(17) 0.66370(17) 1.000 0.0176(5) d . . .
C10 C Uani -0.09956(17) 0.40001(16) 0.46608(17) 1.000 0.0151(5) d . . .
C11 C Uani -0.31512(18) 0.39123(18) 0.60386(19) 1.000 0.0205(5) d . . .
C12 C Uani -0.28616(18) 0.51104(18) 0.49845(19) 1.000 0.0215(5) d . . .
C13 C Uani -0.10151(18) 0.62161(17) 0.27960(18) 1.000 0.0203(5) d . . .
C14 C Uani 0.12401(17) 0.52344(17) 0.24381(17) 1.000 0.0166(5) d . . .
C15 C Uani 0.1227(2) 0.74156(17) 0.11713(18) 1.000 0.0218(5) d . . .
C16 C Uani 0.2529(2) 0.71170(18) 0.08015(19) 1.000 0.0240(5) d . . .
C17 C Uani 0.38114(19) 0.51621(19) 0.1508(2) 1.000 0.0256(5) d . . .
F7 F Uani 0.34274(17) 0.02234(15) 0.99894(14) 0.920(3) 0.0262(4) d DUP A 1
F8 F Uani 0.33177(15) 0.19363(13) 0.70179(12) 0.920(3) 0.0243(4) d DUP A 1
F9 F Uani 0.17429(13) 0.10648(17) 0.90975(13) 0.920(3) 0.0385(4) d DUP A 1
F10 F Uani 0.3591(2) 0.23829(13) 0.85422(14) 0.920(3) 0.0389(5) d DUP A 1
F11 F Uani 0.50117(13) 0.10885(17) 0.79037(14) 0.920(3) 0.0330(4) d DUP A 1
F12 F Uani 0.31796(18) -0.02136(13) 0.84427(15) 0.920(3) 0.0339(5) d DUP A 1
F7A F Uani 0.3361(13) 0.0072(10) 1.0204(8) 0.080(3) 0.023(3) d DUP A 2
F8A F Uani 0.3593(13) 0.2156(10) 0.7194(8) 0.080(3) 0.025(2) d DUP A 2
F9A F Uani 0.2135(12) 0.1710(13) 0.9245(11) 0.080(3) 0.036(2) d DUP A 2
F10A F Uani 0.4434(14) 0.2102(12) 0.8713(12) 0.080(3) 0.034(3) d DUP A 2
F11A F Uani 0.4823(11) 0.0509(13) 0.8147(13) 0.080(3) 0.029(3) d DUP A 2
F12A F Uani 0.2544(13) 0.0126(12) 0.8663(13) 0.080(3) 0.034(2) d DUP A 2
H1A H Uiso 0.20560 0.43300 0.01420 1.000 0.0440 c R . .
H1B H Uiso 0.05960 0.37390 0.13060 1.000 0.0440 c R . .
H1C H Uiso 0.12870 0.30420 0.04300 1.000 0.0440 c R . .
H3 H Uiso 0.34770 0.17740 0.08400 1.000 0.0290 c R . .
H4 H Uiso 0.41930 0.06810 0.28500 1.000 0.0260 c R . .
H5A H Uiso 0.33260 0.20760 0.48360 1.000 0.0230 c R . .
H5B H Uiso 0.33040 0.05880 0.51550 1.000 0.0230 c R . .
H7 H Uiso 0.14430 -0.04950 0.75210 1.000 0.0250 c R . .
H8 H Uiso -0.10110 -0.01960 0.84530 1.000 0.0240 c R . .
H9A H Uiso -0.26170 0.15720 0.75810 1.000 0.0210 c R . .
H9B H Uiso -0.25490 0.14270 0.63160 1.000 0.0210 c R . .
H11 H Uiso -0.39850 0.35820 0.67780 1.000 0.0250 c R . .
H12 H Uiso -0.34470 0.57960 0.48320 1.000 0.0260 c R . .
H13A H Uiso -0.14960 0.61240 0.22540 1.000 0.0240 c R . .
H13B H Uiso -0.12300 0.70480 0.27980 1.000 0.0240 c R . .
H15 H Uiso 0.09010 0.82510 0.08130 1.000 0.0260 c R . .
H16 H Uiso 0.33050 0.77060 0.01270 1.000 0.0290 c R . .
H17A H Uiso 0.39210 0.47570 0.09460 1.000 0.0380 c R . .
H17B H Uiso 0.37760 0.44950 0.24080 1.000 0.0380 c R . .
H17C H Uiso 0.45960 0.58090 0.11210 1.000 0.0380 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C2 1.896(2) . . yes
Ni1 C6 1.8705(18) . . yes
Ni1 C10 1.8879(19) . . yes
Ni1 C14 1.910(2) . . yes
P1 F6 1.6006(18) . . yes
P1 F3 1.5948(19) . . yes
P1 F1 1.583(2) . . yes
P1 F2 1.5842(17) . . yes
P1 F4 1.590(2) . . yes
P1 F5 1.589(2) . . yes
P2 F7 1.6012(16) . . yes
P2 F9 1.6042(16) . . yes
P2 F10 1.5983(19) . . yes
P2 F8 1.6050(15) . . yes
P2 F12 1.5924(19) . . yes
P2 F11 1.5888(17) . . yes
P2A F11A 1.589(17) . . yes
P2A F10A 1.598(18) . . yes
P2A F7A 1.602(11) . . yes
P2A F8A 1.605(11) . . yes
P2A F9A 1.604(17) . . yes
P2A F12A 1.593(18) . . yes
N1 C3 1.388(3) . . yes
N1 C2 1.351(2) . . yes
N1 C1 1.464(3) . . yes
N2 C5 1.450(2) . . yes
N2 C2 1.358(3) . . yes
N2 C4 1.384(3) . . yes
N3 C5 1.461(2) . . yes
N3 C6 1.355(3) . . yes
N3 C7 1.384(2) . . yes
N4 C6 1.348(2) . . yes
N4 C8 1.388(3) . . yes
N4 C9 1.450(3) . . yes
N5 C10 1.361(2) . . yes
N5 C9 1.456(3) . . yes
N5 C11 1.386(3) . . yes
N6 C10 1.353(3) . . yes
N6 C12 1.389(3) . . yes
N6 C13 1.456(2) . . yes
N7 C15 1.386(3) . . yes
N7 C14 1.358(3) . . yes
N7 C13 1.446(3) . . yes
N8 C14 1.361(2) . . yes
N8 C16 1.377(3) . . yes
N8 C17 1.463(3) . . yes
C3 C4 1.344(3) . . no
C7 C8 1.342(3) . . no
C11 C12 1.340(3) . . no
C15 C16 1.343(3) . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C1 H1C 0.9800 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13A 0.9900 . . no
C13 H13B 0.9900 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ni1 C6 86.78(8) . . . yes
C2 Ni1 C10 164.47(9) . . . yes
C2 Ni1 C14 96.70(8) . . . yes
C6 Ni1 C10 89.89(8) . . . yes
C6 Ni1 C14 162.14(8) . . . yes
C10 Ni1 C14 91.10(8) . . . yes
F1 P1 F6 89.52(11) . . . yes
F2 P1 F3 88.40(9) . . . yes
F2 P1 F4 89.75(9) . . . yes
F2 P1 F5 89.63(10) . . . yes
F2 P1 F6 90.12(9) . . . yes
F3 P1 F4 90.25(10) . . . yes
F3 P1 F5 177.91(11) . . . yes
F3 P1 F6 90.66(10) . . . yes
F4 P1 F5 90.46(11) . . . yes
F4 P1 F6 179.08(10) . . . yes
F5 P1 F6 88.63(10) . . . yes
F1 P1 F4 90.63(12) . . . yes
F1 P1 F2 178.09(10) . . . yes
F1 P1 F3 89.72(11) . . . yes
F1 P1 F5 92.24(11) . . . yes
F7 P2 F8 179.06(10) . . . yes
F8 P2 F9 89.62(8) . . . yes
F8 P2 F10 89.39(9) . . . yes
F8 P2 F11 90.17(8) . . . yes
F8 P2 F12 89.96(9) . . . yes
F9 P2 F10 89.93(11) . . . yes
F9 P2 F11 179.71(10) . . . yes
F9 P2 F12 90.04(11) . . . yes
F10 P2 F11 90.28(11) . . . yes
F10 P2 F12 179.36(9) . . . yes
F11 P2 F12 89.75(11) . . . yes
F7 P2 F11 90.76(9) . . . yes
F7 P2 F9 89.45(9) . . . yes
F7 P2 F10 90.48(10) . . . yes
F7 P2 F12 90.17(10) . . . yes
F7A P2A F8A 179.1(8) . . . yes
F8A P2A F11A 90.2(8) . . . yes
F8A P2A F12A 90.0(8) . . . yes
F9A P2A F10A 90.0(9) . . . yes
F9A P2A F11A 179.7(9) . . . yes
F9A P2A F12A 90.1(9) . . . yes
F10A P2A F11A 90.3(9) . . . yes
F10A P2A F12A 179.4(8) . . . yes
F11A P2A F12A 89.7(9) . . . yes
F7A P2A F12A 90.1(8) . . . yes
F8A P2A F9A 89.6(8) . . . yes
F8A P2A F10A 89.4(8) . . . yes
F7A P2A F11A 90.8(8) . . . yes
F7A P2A F9A 89.4(7) . . . yes
F7A P2A F10A 90.5(8) . . . yes
C1 N1 C2 125.23(19) . . . yes
C1 N1 C3 123.78(17) . . . yes
C2 N1 C3 110.98(17) . . . yes
C4 N2 C5 125.87(17) . . . yes
C2 N2 C4 111.81(16) . . . yes
C2 N2 C5 122.27(17) . . . yes
C5 N3 C6 123.26(15) . . . yes
C5 N3 C7 125.05(17) . . . yes
C6 N3 C7 111.52(16) . . . yes
C8 N4 C9 124.06(15) . . . yes
C6 N4 C9 123.86(15) . . . yes
C6 N4 C8 111.73(16) . . . yes
C10 N5 C11 111.47(16) . . . yes
C9 N5 C10 125.55(17) . . . yes
C9 N5 C11 120.91(15) . . . yes
C12 N6 C13 120.38(17) . . . yes
C10 N6 C12 111.82(16) . . . yes
C10 N6 C13 126.03(16) . . . yes
C13 N7 C14 127.18(16) . . . yes
C13 N7 C15 120.71(17) . . . yes
C14 N7 C15 112.04(16) . . . yes
C14 N8 C16 111.52(18) . . . yes
C14 N8 C17 126.82(18) . . . yes
C16 N8 C17 121.54(17) . . . yes
N1 C2 N2 104.03(17) . . . yes
Ni1 C2 N1 129.57(15) . . . yes
Ni1 C2 N2 125.95(13) . . . yes
N1 C3 C4 107.28(19) . . . yes
N2 C4 C3 105.89(19) . . . yes
N2 C5 N3 108.35(15) . . . yes
Ni1 C6 N4 129.84(15) . . . yes
N3 C6 N4 103.84(15) . . . yes
Ni1 C6 N3 125.61(13) . . . yes
N3 C7 C8 106.59(18) . . . yes
N4 C8 C7 106.33(16) . . . yes
N4 C9 N5 110.91(15) . . . yes
Ni1 C10 N5 127.75(15) . . . yes
N5 C10 N6 103.51(16) . . . yes
Ni1 C10 N6 128.31(13) . . . yes
N5 C11 C12 106.75(17) . . . yes
N6 C12 C11 106.42(19) . . . yes
N6 C13 N7 112.70(16) . . . yes
Ni1 C14 N7 126.56(13) . . . yes
N7 C14 N8 103.23(17) . . . yes
Ni1 C14 N8 129.81(15) . . . yes
N7 C15 C16 105.89(19) . . . yes
N8 C16 C15 107.29(18) . . . yes
N1 C1 H1B 109.00 . . . no
N1 C1 H1C 110.00 . . . no
N1 C1 H1A 109.00 . . . no
H1A C1 H1C 110.00 . . . no
H1B C1 H1C 109.00 . . . no
H1A C1 H1B 109.00 . . . no
C4 C3 H3 126.00 . . . no
N1 C3 H3 126.00 . . . no
N2 C4 H4 127.00 . . . no
C3 C4 H4 127.00 . . . no
N2 C5 H5A 110.00 . . . no
N2 C5 H5B 110.00 . . . no
N3 C5 H5A 110.00 . . . no
N3 C5 H5B 110.00 . . . no
H5A C5 H5B 108.00 . . . no
C8 C7 H7 127.00 . . . no
N3 C7 H7 127.00 . . . no
N4 C8 H8 127.00 . . . no
C7 C8 H8 127.00 . . . no
N4 C9 H9A 109.00 . . . no
N4 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
N5 C9 H9B 109.00 . . . no
N5 C9 H9A 109.00 . . . no
C12 C11 H11 127.00 . . . no
N5 C11 H11 127.00 . . . no
C11 C12 H12 127.00 . . . no
N6 C12 H12 127.00 . . . no
N7 C13 H13A 109.00 . . . no
N6 C13 H13A 109.00 . . . no
N6 C13 H13B 109.00 . . . no
N7 C13 H13B 109.00 . . . no
H13A C13 H13B 108.00 . . . no
C16 C15 H15 127.00 . . . no
N7 C15 H15 127.00 . . . no
N8 C16 H16 126.00 . . . no
C15 C16 H16 126.00 . . . no
H17B C17 H17C 109.00 . . . no
N8 C17 H17A 109.00 . . . no
N8 C17 H17B 109.00 . . . no
N8 C17 H17C 109.00 . . . no
H17A C17 H17B 110.00 . . . no
H17A C17 H17C 109.00 . . . no

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
C6 Ni1 C2 N1 138.3(2) . . . . no
C6 Ni1 C2 N2 -32.69(18) . . . . no
C14 Ni1 C2 N1 -59.3(2) . . . . no
C14 Ni1 C2 N2 129.73(18) . . . . no
C2 Ni1 C6 N3 36.26(18) . . . . no
C2 Ni1 C6 N4 -155.0(2) . . . . no
C10 Ni1 C6 N3 -158.92(18) . . . . no
C10 Ni1 C6 N4 9.8(2) . . . . no
C6 Ni1 C10 N5 -13.78(18) . . . . no
C6 Ni1 C10 N6 175.06(19) . . . . no
C14 Ni1 C10 N5 -175.95(18) . . . . no
C14 Ni1 C10 N6 12.89(19) . . . . no
C2 Ni1 C14 N7 154.49(17) . . . . no
C2 Ni1 C14 N8 -34.0(2) . . . . no
C10 Ni1 C14 N7 -12.05(18) . . . . no
C10 Ni1 C14 N8 159.46(19) . . . . no
C1 N1 C2 Ni1 5.2(3) . . . . no
C1 N1 C2 N2 177.66(19) . . . . no
C3 N1 C2 Ni1 -173.73(16) . . . . no
C3 N1 C2 N2 -1.3(2) . . . . no
C1 N1 C3 C4 -178.05(19) . . . . no
C2 N1 C3 C4 0.9(2) . . . . no
C4 N2 C2 Ni1 174.03(15) . . . . no
C4 N2 C2 N1 1.2(2) . . . . no
C5 N2 C2 Ni1 -3.5(3) . . . . no
C5 N2 C2 N1 -176.29(17) . . . . no
C2 N2 C4 C3 -0.7(2) . . . . no
C5 N2 C4 C3 176.69(19) . . . . no
C2 N2 C5 N3 45.5(3) . . . . no
C4 N2 C5 N3 -131.6(2) . . . . no
C6 N3 C5 N2 -42.0(3) . . . . no
C7 N3 C5 N2 143.3(2) . . . . no
C5 N3 C6 Ni1 -4.3(3) . . . . no
C5 N3 C6 N4 -175.41(18) . . . . no
C7 N3 C6 Ni1 171.04(15) . . . . no
C7 N3 C6 N4 0.0(2) . . . . no
C5 N3 C7 C8 175.5(2) . . . . no
C6 N3 C7 C8 0.2(2) . . . . no
C8 N4 C6 Ni1 -170.69(16) . . . . no
C8 N4 C6 N3 -0.1(2) . . . . no
C9 N4 C6 Ni1 16.0(3) . . . . no
C9 N4 C6 N3 -173.50(18) . . . . no
C6 N4 C8 C7 0.3(2) . . . . no
C9 N4 C8 C7 173.61(19) . . . . no
C6 N4 C9 N5 -38.9(3) . . . . no
C8 N4 C9 N5 148.58(18) . . . . no
C10 N5 C9 N4 34.7(2) . . . . no
C11 N5 C9 N4 -163.04(16) . . . . no
C9 N5 C10 Ni1 -7.3(3) . . . . no
C9 N5 C10 N6 165.60(17) . . . . no
C11 N5 C10 Ni1 -170.92(15) . . . . no
C11 N5 C10 N6 2.0(2) . . . . no
C9 N5 C11 C12 -165.93(17) . . . . no
C10 N5 C11 C12 -1.4(2) . . . . no
C12 N6 C10 Ni1 171.02(15) . . . . no
C12 N6 C10 N5 -1.8(2) . . . . no
C13 N6 C10 Ni1 6.3(3) . . . . no
C13 N6 C10 N5 -166.57(18) . . . . no
C10 N6 C12 C11 1.0(2) . . . . no
C13 N6 C12 C11 166.75(18) . . . . no
C10 N6 C13 N7 -28.9(3) . . . . no
C12 N6 C13 N7 167.52(18) . . . . no
C14 N7 C13 N6 29.9(3) . . . . no
C15 N7 C13 N6 -153.44(18) . . . . no
C13 N7 C14 Ni1 -8.0(3) . . . . no
C13 N7 C14 N8 178.67(17) . . . . no
C15 N7 C14 Ni1 175.09(14) . . . . no
C15 N7 C14 N8 1.8(2) . . . . no
C13 N7 C15 C16 -178.37(17) . . . . no
C14 N7 C15 C16 -1.3(2) . . . . no
C16 N8 C14 Ni1 -174.68(15) . . . . no
C16 N8 C14 N7 -1.7(2) . . . . no
C17 N8 C14 Ni1 1.3(3) . . . . no
C17 N8 C14 N7 174.30(18) . . . . no
C14 N8 C16 C15 1.0(2) . . . . no
C17 N8 C16 C15 -175.23(18) . . . . no
N1 C3 C4 N2 -0.1(2) . . . . no
N3 C7 C8 N4 -0.3(2) . . . . no
N5 C11 C12 N6 0.2(2) . . . . no
N7 C15 C16 N8 0.2(2) . . . . no


#===END
####################################################################### 
# 
# 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_compound_9
_database_code_depnum_ccdc_archive 'CCDC 1401415'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 N8 Pt, 2(F6 P)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C17 H20 F12 N8 P2 Pt'
_chemical_formula_iupac          ?
_chemical_formula_weight         821.43
_chemical_compound_source        'see text'

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'
Pt Pt -1.7033 8.3905 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.3598(6)
_cell_length_b                   12.0333(6)
_cell_length_c                   12.0391(8)
_cell_angle_alpha                60.019(2)
_cell_angle_beta                 71.750(3)
_cell_angle_gamma                77.024(2)
_cell_volume                     1230.38(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.4251
_cell_measurement_theta_max      26.4059
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    5.950
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.5162
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           60 s per frame
dx                                  35 mm
1578 frames measured in 9 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            21659
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4488
# number of observed reflections (> n sig(I))
_reflns_number_gt                4070
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0454P)²] 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_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4488
_refine_ls_number_parameters     491
_refine_ls_number_restraints     588
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.293
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.169

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt Uani 0.43106(2) 0.34101(2) 0.27509(2) 1.000 0.0141(1) d . . .
P1 P Uani 0.8359(4) 0.3023(4) 0.4028(4) 0.712(6) 0.0254(8) d DUP A 1
P2 P Uani 0.8450(2) 0.8904(2) -0.0470(2) 0.836(6) 0.0185(5) d DUP B 3
P1A P Uani 0.8169(10) 0.2882(10) 0.4041(9) 0.288(6) 0.0386(17) d DUP A 2
F1 F Uani 0.6958(7) 0.2910(8) 0.5081(7) 0.712(6) 0.068(2) d DUP A 1
N1 N Uani 0.2592(5) 0.5906(4) 0.2659(4) 1.000 0.0193(14) d . . .
F2 F Uani 0.9788(7) 0.3237(6) 0.2963(6) 0.712(6) 0.0633(19) d DUP A 1
N2 N Uani 0.4655(5) 0.6250(4) 0.1566(4) 1.000 0.0203(14) d . . .
P2A P Uani 0.8551(12) 0.8841(10) -0.0283(11) 0.164(6) 0.0275(16) d DUP B 4
N3 N Uani 0.6542(5) 0.5103(4) 0.0651(4) 1.000 0.0179(14) d . . .
F3 F Uani 0.7830(8) 0.4404(6) 0.3069(7) 0.712(6) 0.076(2) d DUP A 1
F4 F Uani 0.7794(9) 0.2469(8) 0.3350(9) 0.712(6) 0.077(3) d DUP A 1
N4 N Uani 0.6946(5) 0.3189(4) 0.0856(4) 1.000 0.0166(12) d . . .
N5 N Uani 0.5717(5) 0.1270(4) 0.2073(4) 1.000 0.0164(14) d . . .
F5 F Uani 0.8893(8) 0.1626(6) 0.4950(8) 0.712(6) 0.072(2) d DUP A 1
F6 F Uani 0.8950(7) 0.3579(7) 0.4707(7) 0.712(6) 0.057(2) d DUP A 1
N6 N Uani 0.3667(5) 0.0904(4) 0.3175(4) 1.000 0.0181(14) d . . .
N7 N Uani 0.2187(5) 0.1576(4) 0.4723(4) 1.000 0.0188(14) d . . .
N8 N Uani 0.2606(5) 0.2581(4) 0.5600(4) 1.000 0.0220(14) d . . .
C1 C Uani 0.1288(6) 0.5317(6) 0.3394(6) 1.000 0.0289(17) d . . .
C2 C Uani 0.3814(6) 0.5283(5) 0.2386(5) 1.000 0.0177(16) d . . .
C3 C Uani 0.2688(6) 0.7199(5) 0.2065(5) 1.000 0.0246(19) d . . .
C4 C Uani 0.3962(6) 0.7434(5) 0.1372(5) 1.000 0.0233(19) d . . .
C5 C Uani 0.6098(6) 0.6124(5) 0.1033(6) 1.000 0.0230(17) d . . .
C6 C Uani 0.6005(6) 0.3947(5) 0.1305(5) 1.000 0.0175(17) d . . .
C7 C Uani 0.7821(6) 0.5046(5) -0.0158(5) 1.000 0.0216(17) d . . .
C8 C Uani 0.8079(6) 0.3853(5) -0.0031(5) 1.000 0.0219(17) d . . .
C9 C Uani 0.7051(6) 0.1785(5) 0.1512(5) 1.000 0.0185(16) d . . .
C10 C Uani 0.4620(6) 0.1720(5) 0.2722(5) 1.000 0.0152(14) d . . .
C11 C Uani 0.5464(6) 0.0151(5) 0.2128(6) 1.000 0.0234(19) d . . .
C12 C Uani 0.4176(6) -0.0072(5) 0.2828(5) 1.000 0.0231(19) d . . .
C13 C Uani 0.2238(6) 0.1158(5) 0.3769(6) 1.000 0.0223(17) d . . .
C14 C Uani 0.2887(6) 0.2550(5) 0.4447(5) 1.000 0.0185(16) d . . .
C15 C Uani 0.1450(6) 0.1035(5) 0.6031(5) 1.000 0.0213(17) d . . .
C16 C Uani 0.1718(6) 0.1669(5) 0.6569(5) 1.000 0.0246(17) d . . .
C17 C Uani 0.3235(7) 0.3399(6) 0.5829(6) 1.000 0.0279(19) d . . .
F7 F Uani 0.8406(5) 0.7937(4) -0.0996(4) 0.836(6) 0.0292(12) d DUP B 3
F8 F Uani 0.8455(6) 0.9884(4) 0.0053(5) 0.836(6) 0.0318(12) d DUP B 3
F9 F Uani 0.8585(6) 0.7728(4) 0.0916(4) 0.836(6) 0.0398(13) d DUP B 3
F10 F Uani 1.0057(4) 0.8872(5) -0.0984(5) 0.836(6) 0.0303(11) d DUP B 3
F11 F Uani 0.8318(6) 1.0083(4) -0.1875(5) 0.836(6) 0.0355(14) d DUP B 3
F12 F Uani 0.6827(4) 0.8949(5) 0.0032(5) 0.836(6) 0.0393(16) d DUP B 3
F1A F Uani 0.7116(15) 0.4103(12) 0.3598(17) 0.288(6) 0.066(3) d DUP A 2
F2A F Uani 0.9307(14) 0.1696(14) 0.4405(16) 0.288(6) 0.059(3) d DUP A 2
F3A F Uani 0.8746(18) 0.3168(15) 0.2565(11) 0.288(6) 0.073(3) d DUP A 2
F4A F Uani 0.7161(13) 0.1986(11) 0.4182(13) 0.288(6) 0.038(3) d DUP A 2
F5A F Uani 0.7546(17) 0.2531(15) 0.5535(11) 0.288(6) 0.062(3) d DUP A 2
F6A F Uani 0.9185(14) 0.3747(13) 0.3957(17) 0.288(6) 0.060(3) d DUP A 2
F7A F Uani 0.866(2) 0.7683(14) -0.0602(17) 0.164(6) 0.030(3) d DUP B 4
F8A F Uani 0.840(2) 0.9990(14) 0.0058(19) 0.164(6) 0.029(3) d DUP B 4
F9A F Uani 0.940(2) 0.7972(17) 0.0799(15) 0.164(6) 0.033(2) d DUP B 4
F10A F Uani 0.9908(16) 0.9348(19) -0.1375(16) 0.164(6) 0.029(3) d DUP B 4
F11A F Uani 0.7696(19) 0.9716(17) -0.1374(18) 0.164(6) 0.033(2) d DUP B 4
F12A F Uani 0.7176(16) 0.8332(18) 0.0810(17) 0.164(6) 0.032(3) d DUP B 4
H1A H Uiso 0.05390 0.59520 0.30760 1.000 0.0430 c RU . .
H1B H Uiso 0.11610 0.50290 0.43370 1.000 0.0430 c RU . .
H1C H Uiso 0.12950 0.45770 0.32580 1.000 0.0430 c RU . .
H3 H Uiso 0.19670 0.78250 0.21350 1.000 0.0290 c RU . .
H4 H Uiso 0.43240 0.82510 0.08480 1.000 0.0280 c RU . .
H5A H Uiso 0.65790 0.59610 0.17000 1.000 0.0280 c RU . .
H5B H Uiso 0.63700 0.69510 0.02510 1.000 0.0280 c RU . .
H7 H Uiso 0.84050 0.57270 -0.07000 1.000 0.0250 c RU . .
H8 H Uiso 0.88790 0.35230 -0.04610 1.000 0.0260 c RU . .
H9A H Uiso 0.75310 0.14550 0.22240 1.000 0.0220 c RU . .
H9B H Uiso 0.76000 0.14760 0.08670 1.000 0.0220 c RU . .
H11 H Uiso 0.60790 -0.03510 0.17470 1.000 0.0280 c RU . .
H12 H Uiso 0.37010 -0.07700 0.30440 1.000 0.0280 c RU . .
H13A H Uiso 0.17810 0.18350 0.30750 1.000 0.0270 c RU . .
H13B H Uiso 0.17560 0.03670 0.42110 1.000 0.0270 c RU . .
H15 H Uiso 0.08720 0.03530 0.64550 1.000 0.0250 c RU . .
H16 H Uiso 0.13640 0.15210 0.74570 1.000 0.0300 c RU . .
H17A H Uiso 0.34230 0.42120 0.50170 1.000 0.0420 c RU . .
H17B H Uiso 0.40910 0.29570 0.60870 1.000 0.0420 c RU . .
H17C H Uiso 0.26130 0.35750 0.65360 1.000 0.0420 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C2 2.042(6) . . yes
Pt1 C6 2.000(6) . . yes
Pt1 C10 2.003(6) . . yes
Pt1 C14 2.026(6) . . yes
P1 F6 1.592(10) . . yes
P1 F3 1.570(9) . . yes
P1 F1 1.580(9) . . yes
P1 F2 1.598(8) . . yes
P1 F4 1.572(11) . . yes
P1 F5 1.570(10) . . yes
P2 F7 1.592(6) . . yes
P2 F9 1.582(5) . . yes
P2 F10 1.583(5) . . yes
P2 F8 1.592(6) . . yes
P2 F12 1.597(5) . . yes
P2 F11 1.598(6) . . yes
P1A F5A 1.570(15) . . yes
P1A F4A 1.579(19) . . yes
P1A F1A 1.58(2) . . yes
P1A F2A 1.60(2) . . yes
P1A F3A 1.565(15) . . yes
P1A F6A 1.59(2) . . yes
N1 C3 1.362(8) . . yes
N1 C2 1.354(8) . . yes
N1 C1 1.471(8) . . yes
N2 C5 1.437(8) . . yes
N2 C2 1.362(8) . . yes
N2 C4 1.383(8) . . yes
P2A F10A 1.58(2) . . yes
P2A F11A 1.60(2) . . yes
P2A F12A 1.60(2) . . yes
P2A F9A 1.58(2) . . yes
P2A F7A 1.59(2) . . yes
P2A F8A 1.59(2) . . yes
N3 C7 1.388(8) . . yes
N3 C5 1.453(8) . . yes
N3 C6 1.358(8) . . yes
N4 C9 1.459(8) . . yes
N4 C6 1.356(8) . . yes
N4 C8 1.393(8) . . yes
N5 C10 1.336(8) . . yes
N5 C9 1.460(8) . . yes
N5 C11 1.395(8) . . yes
N6 C12 1.381(8) . . yes
N6 C10 1.341(8) . . yes
N6 C13 1.466(8) . . yes
N7 C13 1.450(8) . . yes
N7 C14 1.361(8) . . yes
N7 C15 1.390(7) . . yes
N8 C14 1.344(7) . . yes
N8 C16 1.383(8) . . yes
N8 C17 1.463(9) . . yes
C3 C4 1.327(9) . . no
C7 C8 1.338(9) . . no
C11 C12 1.339(9) . . no
C15 C16 1.334(9) . . no
C1 H1A 0.9800 . . no
C1 H1C 0.9800 . . no
C1 H1B 0.9800 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13A 0.9900 . . no
C13 H13B 0.9900 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17C 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt1 C6 89.0(2) . . . yes
C2 Pt1 C10 166.0(2) . . . yes
C2 Pt1 C14 99.7(2) . . . yes
C6 Pt1 C10 88.3(2) . . . yes
C6 Pt1 C14 167.0(2) . . . yes
C10 Pt1 C14 85.4(2) . . . yes
F1 P1 F6 88.6(5) . . . yes
F2 P1 F3 88.0(4) . . . yes
F2 P1 F4 91.6(5) . . . yes
F2 P1 F5 91.2(5) . . . yes
F2 P1 F6 87.8(4) . . . yes
F3 P1 F4 88.2(5) . . . yes
F3 P1 F5 178.0(5) . . . yes
F3 P1 F6 92.1(5) . . . yes
F4 P1 F5 90.0(5) . . . yes
F4 P1 F6 179.3(6) . . . yes
F5 P1 F6 89.7(5) . . . yes
F1 P1 F4 92.0(5) . . . yes
F1 P1 F2 175.6(6) . . . yes
F1 P1 F3 89.6(5) . . . yes
F1 P1 F5 91.4(5) . . . yes
F7 P2 F8 178.5(3) . . . yes
F8 P2 F9 90.3(3) . . . yes
F8 P2 F10 90.8(3) . . . yes
F8 P2 F11 90.2(3) . . . yes
F8 P2 F12 89.3(3) . . . yes
F9 P2 F10 90.6(3) . . . yes
F9 P2 F11 179.5(3) . . . yes
F9 P2 F12 90.0(3) . . . yes
F10 P2 F11 89.2(3) . . . yes
F10 P2 F12 179.3(3) . . . yes
F11 P2 F12 90.1(3) . . . yes
F7 P2 F11 89.2(3) . . . yes
F7 P2 F9 90.3(3) . . . yes
F7 P2 F10 90.5(3) . . . yes
F7 P2 F12 89.4(3) . . . yes
F1A P1A F2A 176.3(11) . . . yes
F2A P1A F5A 91.7(10) . . . yes
F2A P1A F6A 88.7(10) . . . yes
F3A P1A F4A 88.2(10) . . . yes
F3A P1A F5A 176.7(13) . . . yes
F3A P1A F6A 93.7(11) . . . yes
F4A P1A F5A 88.6(10) . . . yes
F4A P1A F6A 177.8(10) . . . yes
F5A P1A F6A 89.6(11) . . . yes
F1A P1A F6A 89.2(11) . . . yes
F2A P1A F3A 87.6(11) . . . yes
F2A P1A F4A 90.2(10) . . . yes
F1A P1A F5A 91.4(11) . . . yes
F1A P1A F3A 89.4(10) . . . yes
F1A P1A F4A 92.0(10) . . . yes
C1 N1 C2 125.9(5) . . . yes
C1 N1 C3 122.8(6) . . . yes
C2 N1 C3 111.0(5) . . . yes
C4 N2 C5 121.6(5) . . . yes
C2 N2 C4 111.0(5) . . . yes
C2 N2 C5 127.3(5) . . . yes
F7A P2A F10A 90.6(13) . . . yes
F7A P2A F11A 89.7(12) . . . yes
F7A P2A F9A 90.3(12) . . . yes
F7A P2A F8A 178.4(14) . . . yes
F8A P2A F12A 89.3(13) . . . yes
F9A P2A F10A 90.6(12) . . . yes
F9A P2A F11A 180(2) . . . yes
F7A P2A F12A 89.2(13) . . . yes
F8A P2A F9A 90.1(12) . . . yes
F8A P2A F10A 90.9(13) . . . yes
F8A P2A F11A 90.0(13) . . . yes
F9A P2A F12A 89.8(11) . . . yes
F10A P2A F11A 89.3(11) . . . yes
F10A P2A F12A 179.6(16) . . . yes
F11A P2A F12A 90.3(12) . . . yes
C5 N3 C7 121.4(5) . . . yes
C6 N3 C7 110.7(5) . . . yes
C5 N3 C6 125.0(5) . . . yes
C8 N4 C9 120.2(5) . . . yes
C6 N4 C8 110.9(5) . . . yes
C6 N4 C9 125.5(5) . . . yes
C9 N5 C10 124.9(5) . . . yes
C9 N5 C11 123.9(5) . . . yes
C10 N5 C11 110.9(5) . . . yes
C10 N6 C12 110.7(5) . . . yes
C10 N6 C13 122.9(5) . . . yes
C12 N6 C13 125.8(5) . . . yes
C14 N7 C15 111.1(5) . . . yes
C13 N7 C14 123.6(5) . . . yes
C13 N7 C15 125.3(5) . . . yes
C14 N8 C16 110.9(5) . . . yes
C14 N8 C17 124.6(5) . . . yes
C16 N8 C17 124.3(5) . . . yes
N1 C2 N2 103.7(5) . . . yes
Pt1 C2 N2 124.8(5) . . . yes
Pt1 C2 N1 130.5(5) . . . yes
N1 C3 C4 108.2(6) . . . yes
N2 C4 C3 106.1(5) . . . yes
N2 C5 N3 114.4(5) . . . yes
Pt1 C6 N4 127.1(4) . . . yes
N3 C6 N4 104.5(5) . . . yes
Pt1 C6 N3 128.1(5) . . . yes
N3 C7 C8 107.2(5) . . . yes
N4 C8 C7 106.6(5) . . . yes
N4 C9 N5 112.2(5) . . . yes
Pt1 C10 N5 128.0(5) . . . yes
N5 C10 N6 105.4(5) . . . yes
Pt1 C10 N6 125.8(5) . . . yes
N5 C11 C12 106.0(6) . . . yes
N6 C12 C11 107.2(6) . . . yes
N6 C13 N7 109.0(5) . . . yes
Pt1 C14 N7 123.8(4) . . . yes
Pt1 C14 N8 130.6(5) . . . yes
N7 C14 N8 104.4(5) . . . yes
N7 C15 C16 106.0(5) . . . yes
N8 C16 C15 107.6(5) . . . yes
N1 C1 H1A 109.00 . . . no
N1 C1 H1B 110.00 . . . no
N1 C1 H1C 109.00 . . . no
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
N1 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
N2 C4 H4 127.00 . . . no
C3 C4 H4 127.00 . . . no
N2 C5 H5A 109.00 . . . no
N2 C5 H5B 109.00 . . . no
N3 C5 H5A 109.00 . . . no
N3 C5 H5B 109.00 . . . no
H5A C5 H5B 108.00 . . . no
C8 C7 H7 126.00 . . . no
N3 C7 H7 126.00 . . . no
N4 C8 H8 127.00 . . . no
C7 C8 H8 127.00 . . . no
N4 C9 H9A 109.00 . . . no
N4 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
N5 C9 H9B 109.00 . . . no
N5 C9 H9A 109.00 . . . no
C12 C11 H11 127.00 . . . no
N5 C11 H11 127.00 . . . no
N6 C12 H12 126.00 . . . no
C11 C12 H12 126.00 . . . no
H13A C13 H13B 108.00 . . . no
N7 C13 H13A 110.00 . . . no
N7 C13 H13B 110.00 . . . no
N6 C13 H13A 110.00 . . . no
N6 C13 H13B 110.00 . . . no
N7 C15 H15 127.00 . . . no
C16 C15 H15 127.00 . . . no
N8 C16 H16 126.00 . . . no
C15 C16 H16 126.00 . . . no
H17A C17 H17C 110.00 . . . no
H17B C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
N8 C17 H17A 109.00 . . . no
N8 C17 H17B 109.00 . . . no
N8 C17 H17C 109.00 . . . no

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
C6 Pt1 C2 N1 157.7(5) . . . . no
C6 Pt1 C2 N2 -9.1(5) . . . . no
C14 Pt1 C2 N1 -32.0(5) . . . . no
C14 Pt1 C2 N2 161.3(5) . . . . no
C2 Pt1 C6 N3 10.5(5) . . . . no
C2 Pt1 C6 N4 -176.9(5) . . . . no
C10 Pt1 C6 N3 176.7(6) . . . . no
C10 Pt1 C6 N4 -10.7(5) . . . . no
C6 Pt1 C10 N5 9.3(5) . . . . no
C6 Pt1 C10 N6 -158.5(5) . . . . no
C14 Pt1 C10 N5 -159.4(5) . . . . no
C14 Pt1 C10 N6 32.8(5) . . . . no
C2 Pt1 C14 N7 138.6(5) . . . . no
C2 Pt1 C14 N8 -56.1(6) . . . . no
C10 Pt1 C14 N7 -28.2(5) . . . . no
C10 Pt1 C14 N8 137.1(6) . . . . no
C1 N1 C2 Pt1 4.2(8) . . . . no
C1 N1 C2 N2 173.0(5) . . . . no
C3 N1 C2 Pt1 -170.6(4) . . . . no
C3 N1 C2 N2 -1.9(6) . . . . no
C1 N1 C3 C4 -173.4(5) . . . . no
C2 N1 C3 C4 1.7(7) . . . . no
C4 N2 C2 Pt1 171.1(4) . . . . no
C4 N2 C2 N1 1.4(6) . . . . no
C5 N2 C2 Pt1 -14.2(8) . . . . no
C5 N2 C2 N1 176.2(5) . . . . no
C2 N2 C4 C3 -0.5(6) . . . . no
C5 N2 C4 C3 -175.6(5) . . . . no
C2 N2 C5 N3 38.8(8) . . . . no
C4 N2 C5 N3 -147.0(5) . . . . no
C6 N3 C5 N2 -36.6(8) . . . . no
C7 N3 C5 N2 164.3(5) . . . . no
C5 N3 C6 Pt1 10.9(9) . . . . no
C5 N3 C6 N4 -163.1(5) . . . . no
C7 N3 C6 Pt1 171.9(4) . . . . no
C7 N3 C6 N4 -2.1(6) . . . . no
C5 N3 C7 C8 162.9(5) . . . . no
C6 N3 C7 C8 1.2(7) . . . . no
C8 N4 C6 Pt1 -171.8(4) . . . . no
C8 N4 C6 N3 2.2(6) . . . . no
C9 N4 C6 Pt1 -13.1(9) . . . . no
C9 N4 C6 N3 161.0(5) . . . . no
C6 N4 C8 C7 -1.6(7) . . . . no
C9 N4 C8 C7 -161.6(5) . . . . no
C6 N4 C9 N5 40.5(8) . . . . no
C8 N4 C9 N5 -162.5(5) . . . . no
C10 N5 C9 N4 -42.1(7) . . . . no
C11 N5 C9 N4 145.4(5) . . . . no
C9 N5 C10 Pt1 16.1(8) . . . . no
C9 N5 C10 N6 -174.1(5) . . . . no
C11 N5 C10 Pt1 -170.5(4) . . . . no
C11 N5 C10 N6 -0.7(6) . . . . no
C9 N5 C11 C12 173.6(5) . . . . no
C10 N5 C11 C12 0.2(7) . . . . no
C12 N6 C10 Pt1 171.1(4) . . . . no
C12 N6 C10 N5 1.0(6) . . . . no
C13 N6 C10 Pt1 -0.2(7) . . . . no
C13 N6 C10 N5 -170.3(5) . . . . no
C10 N6 C12 C11 -1.0(6) . . . . no
C13 N6 C12 C11 170.0(5) . . . . no
C10 N6 C13 N7 -47.1(7) . . . . no
C12 N6 C13 N7 143.0(5) . . . . no
C14 N7 C13 N6 51.9(8) . . . . no
C15 N7 C13 N6 -126.9(6) . . . . no
C13 N7 C14 Pt1 -8.8(9) . . . . no
C13 N7 C14 N8 -177.3(5) . . . . no
C15 N7 C14 Pt1 170.2(4) . . . . no
C15 N7 C14 N8 1.6(7) . . . . no
C13 N7 C15 C16 177.9(6) . . . . no
C14 N7 C15 C16 -1.0(7) . . . . no
C16 N8 C14 Pt1 -169.1(5) . . . . no
C16 N8 C14 N7 -1.6(7) . . . . no
C17 N8 C14 Pt1 6.5(10) . . . . no
C17 N8 C14 N7 174.0(6) . . . . no
C14 N8 C16 C15 1.1(7) . . . . no
C17 N8 C16 C15 -174.5(6) . . . . no
N1 C3 C4 N2 -0.7(6) . . . . no
N3 C7 C8 N4 0.2(6) . . . . no
N5 C11 C12 N6 0.5(6) . . . . no
N7 C15 C16 N8 0.0(7) . . . . no



#===END
####################################################################### 
# 
# 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_compound_10
_database_code_depnum_ccdc_archive 'CCDC 1401416'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H24 N8 Ni, 2(F6 P), C2 H3 N'
_chemical_formula_structural     ?
_chemical_formula_sum            'C21 H27 F12 N9 Ni P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         754.15
_chemical_compound_source        'see text'

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z

_cell_length_a                   10.6200(2)
_cell_length_b                   13.0884(2)
_cell_length_c                   40.5195(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5632.16(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    123
_cell_measurement_reflns_used    6702
_cell_measurement_theta_min      2.6666
_cell_measurement_theta_max      25.2068
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.170
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3056
_exptl_absorpt_coefficient_mu    0.915
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.5440
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C.Jandl
scanspeed                           60 s per frame
dx                                  80 mm
1677 frames measured in 8 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            33921
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5139
# number of observed reflections (> n sig(I))
_reflns_number_gt                3963
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 2008), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0342P)²+6.3785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5139
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.065

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni Uani 0.25257(3) 0.59167(2) 0.36513(1) 1.000 0.0143(1) d . . .
P1 P Uani 0.83732(7) 0.41634(5) 0.43361(2) 1.000 0.0228(2) d . . .
P2 P Uani 0.60703(7) 0.78501(5) 0.30710(2) 1.000 0.0220(2) d . . .
N1 N Uani 0.2997(2) 0.57876(15) 0.43808(5) 1.000 0.0185(7) d . . .
F1 F Uani 0.83401(18) 0.53885(12) 0.43089(4) 1.000 0.0391(6) d . . .
N2 N Uani 0.4670(2) 0.58572(16) 0.40904(5) 1.000 0.0182(7) d . . .
F2 F Uani 0.83787(18) 0.29521(13) 0.43537(5) 1.000 0.0468(7) d . . .
N3 N Uani 0.5044(2) 0.51317(16) 0.35643(5) 1.000 0.0204(7) d . . .
F3 F Uani 0.7069(2) 0.41690(16) 0.45227(7) 1.000 0.0759(9) d . . .
N4 N Uani 0.3852(2) 0.43171(16) 0.32326(6) 1.000 0.0236(7) d . . .
F4 F Uani 0.7652(2) 0.41199(15) 0.39943(5) 1.000 0.0596(8) d . . .
N5 N Uani 0.1613(2) 0.60573(16) 0.29432(5) 1.000 0.0188(7) d . . .
F5 F Uani 0.96689(18) 0.41638(15) 0.41435(6) 1.000 0.0536(8) d . . .
F6 F Uani 0.9094(3) 0.42464(18) 0.46734(6) 1.000 0.0789(10) d . . .
N6 N Uani 0.0158(2) 0.60741(15) 0.33053(5) 1.000 0.0177(7) d . . .
N7 N Uani 0.0156(2) 0.68266(16) 0.38292(5) 1.000 0.0174(7) d . . .
N8 N Uani 0.1659(2) 0.77485(15) 0.40139(5) 1.000 0.0178(7) d . . .
C1 C Uani 0.1692(3) 0.5746(2) 0.44946(7) 1.000 0.0235(9) d . . .
C2 C Uani 0.3397(2) 0.58396(18) 0.40619(6) 1.000 0.0159(8) d . . .
C3 C Uani 0.4002(3) 0.5795(2) 0.45981(7) 1.000 0.0234(9) d . . .
C4 C Uani 0.5055(3) 0.58485(19) 0.44157(7) 1.000 0.0231(9) d . . .
C5 C Uani 0.5484(2) 0.5879(2) 0.38041(7) 1.000 0.0233(9) d . . .
C6 C Uani 0.3818(3) 0.50557(19) 0.34665(6) 1.000 0.0186(8) d . . .
C7 C Uani 0.5811(3) 0.4477(2) 0.33915(8) 1.000 0.0292(9) d . . .
C8 C Uani 0.5071(3) 0.3968(2) 0.31833(8) 1.000 0.0301(10) d . . .
C9 C Uani 0.2820(3) 0.4041(2) 0.30099(8) 1.000 0.0302(10) d . . .
C10 C Uani 0.2873(3) 0.4695(2) 0.26998(7) 1.000 0.0309(10) d . . .
C11 C Uani 0.2796(3) 0.5836(2) 0.27736(7) 1.000 0.0247(9) d . . .
C12 C Uani 0.1431(2) 0.59874(18) 0.32734(6) 1.000 0.0168(8) d . . .
C13 C Uani 0.0480(3) 0.6176(2) 0.27767(7) 1.000 0.0235(9) d . . .
C14 C Uani -0.0429(3) 0.6195(2) 0.30051(7) 1.000 0.0216(8) d . . .
C15 C Uani -0.0460(2) 0.6070(2) 0.36233(7) 1.000 0.0212(8) d . . .
C16 C Uani 0.1429(2) 0.68920(19) 0.38388(6) 1.000 0.0170(8) d . . .
C17 C Uani -0.0404(3) 0.7615(2) 0.40009(7) 1.000 0.0222(8) d . . .
C18 C Uani 0.0541(3) 0.8190(2) 0.41189(7) 1.000 0.0229(9) d . . .
C19 C Uani 0.2908(3) 0.8190(2) 0.40678(7) 1.000 0.0246(9) d . . .
F7 F Uani 0.63520(19) 0.90221(12) 0.31320(5) 1.000 0.0446(7) d . . .
F8 F Uani 0.5813(2) 0.66551(13) 0.30103(5) 1.000 0.0490(7) d . . .
F9 F Uani 0.49516(17) 0.78728(17) 0.33312(5) 1.000 0.0497(7) d . . .
F10 F Uani 0.51154(17) 0.81343(14) 0.27820(4) 1.000 0.0408(7) d . . .
F11 F Uani 0.71896(17) 0.78009(14) 0.28090(5) 1.000 0.0453(7) d . . .
F12 F Uani 0.70341(15) 0.75453(12) 0.33596(4) 1.000 0.0305(5) d . . .
N9 N Uani 0.3317(3) 0.3424(2) 0.48750(7) 1.000 0.0436(10) d . . .
C20 C Uani 0.1102(3) 0.3031(2) 0.51103(8) 1.000 0.0353(11) d . . .
C21 C Uani 0.2344(3) 0.3246(2) 0.49798(7) 1.000 0.0285(10) d . . .
H1A H Uiso 0.11530 0.54940 0.43160 1.000 0.0350 c R . .
H1B H Uiso 0.14170 0.64320 0.45600 1.000 0.0350 c R . .
H1C H Uiso 0.16300 0.52840 0.46840 1.000 0.0350 c R . .
H3 H Uiso 0.39550 0.57670 0.48320 1.000 0.0280 c R . .
H4 H Uiso 0.58960 0.58750 0.44950 1.000 0.0280 c R . .
H5A H Uiso 0.63590 0.57180 0.38700 1.000 0.0280 c R . .
H5B H Uiso 0.54750 0.65700 0.37050 1.000 0.0280 c R . .
H7 H Uiso 0.66960 0.44020 0.34160 1.000 0.0350 c R . .
H8 H Uiso 0.53300 0.34610 0.30300 1.000 0.0360 c R . .
H9A H Uiso 0.20040 0.41460 0.31230 1.000 0.0360 c R . .
H9B H Uiso 0.28880 0.33100 0.29490 1.000 0.0360 c R . .
H10A H Uiso 0.21670 0.45030 0.25530 1.000 0.0370 c R . .
H10B H Uiso 0.36680 0.45520 0.25810 1.000 0.0370 c R . .
H11A H Uiso 0.35150 0.60430 0.29140 1.000 0.0300 c R . .
H11B H Uiso 0.28390 0.62290 0.25650 1.000 0.0300 c R . .
H13 H Uiso 0.03710 0.62330 0.25450 1.000 0.0280 c R . .
H14 H Uiso -0.13060 0.62760 0.29680 1.000 0.0260 c R . .
H15A H Uiso -0.03940 0.53860 0.37260 1.000 0.0260 c R . .
H15B H Uiso -0.13630 0.62400 0.35970 1.000 0.0260 c R . .
H17 H Uiso -0.12810 0.77290 0.40300 1.000 0.0270 c R . .
H18 H Uiso 0.04590 0.87890 0.42500 1.000 0.0270 c R . .
H19A H Uiso 0.34950 0.79230 0.39020 1.000 0.0370 c R . .
H19B H Uiso 0.32060 0.80090 0.42890 1.000 0.0370 c R . .
H19C H Uiso 0.28590 0.89350 0.40480 1.000 0.0370 c R . .
H20A H Uiso 0.05380 0.28370 0.49290 1.000 0.0530 c R . .
H20B H Uiso 0.07720 0.36430 0.52200 1.000 0.0530 c R . .
H20C H Uiso 0.11550 0.24700 0.52700 1.000 0.0530 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C2 1.906(2) . . yes
Ni1 C6 1.927(3) . . yes
Ni1 C12 1.925(2) . . yes
Ni1 C16 1.888(2) . . yes
P1 F3 1.578(2) . . yes
P1 F1 1.6076(17) . . yes
P1 F2 1.5870(18) . . yes
P1 F6 1.570(3) . . yes
P1 F4 1.584(2) . . yes
P1 F5 1.582(2) . . yes
P2 F10 1.5932(19) . . yes
P2 F7 1.5823(17) . . yes
P2 F11 1.595(2) . . yes
P2 F12 1.6044(18) . . yes
P2 F9 1.589(2) . . yes
P2 F8 1.6067(18) . . yes
N1 C2 1.362(3) . . yes
N1 C3 1.384(4) . . yes
N1 C1 1.462(4) . . yes
N2 C5 1.447(3) . . yes
N2 C2 1.357(3) . . yes
N2 C4 1.380(4) . . yes
N3 C6 1.365(4) . . yes
N3 C5 1.456(3) . . yes
N3 C7 1.374(4) . . yes
N4 C6 1.354(3) . . yes
N4 C8 1.387(4) . . yes
N4 C9 1.465(4) . . yes
N5 C12 1.355(3) . . yes
N5 C13 1.388(4) . . yes
N5 C11 1.461(4) . . yes
N6 C12 1.363(3) . . yes
N6 C14 1.376(4) . . yes
N6 C15 1.446(3) . . yes
N7 C17 1.379(3) . . yes
N7 C16 1.355(3) . . yes
N7 C15 1.451(3) . . yes
N8 C18 1.387(4) . . yes
N8 C16 1.349(3) . . yes
N8 C19 1.463(4) . . yes
C3 C4 1.342(4) . . no
C7 C8 1.332(4) . . no
C9 C10 1.521(4) . . no
C10 C11 1.525(4) . . no
C13 C14 1.338(4) . . no
C17 C18 1.343(4) . . no
C1 H1C 0.9800 . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11B 0.9900 . . no
C11 H11A 0.9900 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15A 0.9900 . . no
C15 H15B 0.9900 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19A 0.9800 . . no
N9 C21 1.141(4) . . yes
C20 C21 1.449(4) . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ni1 C6 87.85(10) . . . yes
C2 Ni1 C12 171.88(10) . . . yes
C2 Ni1 C16 89.09(10) . . . yes
C6 Ni1 C12 98.58(10) . . . yes
C6 Ni1 C16 172.39(11) . . . yes
C12 Ni1 C16 85.12(10) . . . yes
F2 P1 F5 91.11(11) . . . yes
F2 P1 F6 91.61(12) . . . yes
F3 P1 F4 89.70(13) . . . yes
F3 P1 F5 179.04(14) . . . yes
F3 P1 F6 90.59(15) . . . yes
F4 P1 F5 89.40(12) . . . yes
F4 P1 F6 178.07(12) . . . yes
F5 P1 F6 90.30(14) . . . yes
F1 P1 F2 178.30(11) . . . yes
F1 P1 F3 90.51(11) . . . yes
F1 P1 F4 88.02(10) . . . yes
F1 P1 F5 89.14(10) . . . yes
F1 P1 F6 90.07(11) . . . yes
F2 P1 F3 89.21(11) . . . yes
F2 P1 F4 90.30(11) . . . yes
F9 P2 F11 178.74(11) . . . yes
F9 P2 F12 89.89(10) . . . yes
F10 P2 F11 89.68(10) . . . yes
F10 P2 F12 179.06(10) . . . yes
F11 P2 F12 89.98(10) . . . yes
F7 P2 F12 90.38(10) . . . yes
F8 P2 F9 89.58(11) . . . yes
F8 P2 F10 90.37(10) . . . yes
F7 P2 F8 178.87(12) . . . yes
F7 P2 F9 91.13(11) . . . yes
F7 P2 F10 90.50(10) . . . yes
F7 P2 F11 90.12(10) . . . yes
F8 P2 F11 89.17(11) . . . yes
F8 P2 F12 88.74(10) . . . yes
F9 P2 F10 90.42(10) . . . yes
C2 N1 C3 111.3(2) . . . yes
C1 N1 C3 122.1(2) . . . yes
C1 N1 C2 126.7(2) . . . yes
C2 N2 C4 112.1(2) . . . yes
C2 N2 C5 121.8(2) . . . yes
C4 N2 C5 126.1(2) . . . yes
C5 N3 C7 124.7(2) . . . yes
C5 N3 C6 123.3(2) . . . yes
C6 N3 C7 111.9(2) . . . yes
C6 N4 C9 126.0(2) . . . yes
C6 N4 C8 111.2(2) . . . yes
C8 N4 C9 121.9(2) . . . yes
C12 N5 C13 111.3(2) . . . yes
C11 N5 C12 125.0(2) . . . yes
C11 N5 C13 122.6(2) . . . yes
C14 N6 C15 125.6(2) . . . yes
C12 N6 C14 112.0(2) . . . yes
C12 N6 C15 122.3(2) . . . yes
C16 N7 C17 111.6(2) . . . yes
C15 N7 C16 120.6(2) . . . yes
C15 N7 C17 127.3(2) . . . yes
C16 N8 C19 124.8(2) . . . yes
C16 N8 C18 110.6(2) . . . yes
C18 N8 C19 124.4(2) . . . yes
Ni1 C2 N2 123.84(17) . . . yes
Ni1 C2 N1 132.79(17) . . . yes
N1 C2 N2 103.4(2) . . . yes
N1 C3 C4 107.0(2) . . . yes
N2 C4 C3 106.2(3) . . . yes
N2 C5 N3 109.28(19) . . . yes
N3 C6 N4 103.3(2) . . . yes
Ni1 C6 N3 121.60(18) . . . yes
Ni1 C6 N4 135.1(2) . . . yes
N3 C7 C8 106.6(3) . . . yes
N4 C8 C7 107.1(3) . . . yes
N4 C9 C10 110.0(2) . . . yes
C9 C10 C11 112.8(2) . . . no
N5 C11 C10 109.4(2) . . . yes
Ni1 C12 N5 134.64(17) . . . yes
N5 C12 N6 103.3(2) . . . yes
Ni1 C12 N6 121.85(17) . . . yes
N5 C13 C14 106.9(2) . . . yes
N6 C14 C13 106.4(3) . . . yes
N6 C15 N7 107.77(19) . . . yes
Ni1 C16 N8 131.45(17) . . . yes
Ni1 C16 N7 124.14(18) . . . yes
N7 C16 N8 104.4(2) . . . yes
N7 C17 C18 106.1(3) . . . yes
N8 C18 C17 107.3(2) . . . yes
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
N1 C1 H1A 109.00 . . . no
N1 C1 H1B 109.00 . . . no
N1 C1 H1C 110.00 . . . no
H1B C1 H1C 109.00 . . . no
N1 C3 H3 126.00 . . . no
C4 C3 H3 127.00 . . . no
C3 C4 H4 127.00 . . . no
N2 C4 H4 127.00 . . . no
N2 C5 H5B 110.00 . . . no
N2 C5 H5A 110.00 . . . no
N3 C5 H5B 110.00 . . . no
H5A C5 H5B 108.00 . . . no
N3 C5 H5A 110.00 . . . no
C8 C7 H7 127.00 . . . no
N3 C7 H7 127.00 . . . no
N4 C8 H8 126.00 . . . no
C7 C8 H8 126.00 . . . no
C10 C9 H9A 110.00 . . . no
N4 C9 H9B 110.00 . . . no
N4 C9 H9A 110.00 . . . no
C10 C9 H9B 110.00 . . . no
H9A C9 H9B 108.00 . . . no
H10A C10 H10B 108.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
C11 C10 H10A 109.00 . . . no
C11 C10 H10B 109.00 . . . no
C10 C11 H11A 110.00 . . . no
N5 C11 H11A 110.00 . . . no
N5 C11 H11B 110.00 . . . no
C10 C11 H11B 110.00 . . . no
H11A C11 H11B 108.00 . . . no
C14 C13 H13 127.00 . . . no
N5 C13 H13 127.00 . . . no
N6 C14 H14 127.00 . . . no
C13 C14 H14 127.00 . . . no
N6 C15 H15B 110.00 . . . no
N6 C15 H15A 110.00 . . . no
H15A C15 H15B 108.00 . . . no
N7 C15 H15A 110.00 . . . no
N7 C15 H15B 110.00 . . . no
N7 C17 H17 127.00 . . . no
C18 C17 H17 127.00 . . . no
C17 C18 H18 126.00 . . . no
N8 C18 H18 126.00 . . . no
H19B C19 H19C 109.00 . . . no
N8 C19 H19A 109.00 . . . no
N8 C19 H19B 110.00 . . . no
N8 C19 H19C 109.00 . . . no
H19A C19 H19B 110.00 . . . no
H19A C19 H19C 109.00 . . . no
N9 C21 C20 179.3(3) . . . yes
C21 C20 H20A 109.00 . . . no
C21 C20 H20B 109.00 . . . no
C21 C20 H20C 110.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 110.00 . . . no
H20B C20 H20C 109.00 . . . no

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
C6 Ni1 C2 N1 -143.2(2) . . . . no
C6 Ni1 C2 N2 38.9(2) . . . . no
C16 Ni1 C2 N1 43.8(2) . . . . no
C16 Ni1 C2 N2 -134.1(2) . . . . no
C2 Ni1 C6 N3 -35.5(2) . . . . no
C2 Ni1 C6 N4 146.3(3) . . . . no
C12 Ni1 C6 N3 149.5(2) . . . . no
C12 Ni1 C6 N4 -28.8(3) . . . . no
C6 Ni1 C12 N5 -38.5(3) . . . . no
C6 Ni1 C12 N6 148.1(2) . . . . no
C16 Ni1 C12 N5 134.8(3) . . . . no
C16 Ni1 C12 N6 -38.6(2) . . . . no
C2 Ni1 C16 N7 -128.5(2) . . . . no
C2 Ni1 C16 N8 48.9(2) . . . . no
C12 Ni1 C16 N7 45.8(2) . . . . no
C12 Ni1 C16 N8 -136.8(2) . . . . no
C1 N1 C2 Ni1 2.0(4) . . . . no
C1 N1 C2 N2 -179.8(2) . . . . no
C3 N1 C2 Ni1 -176.97(19) . . . . no
C3 N1 C2 N2 1.2(3) . . . . no
C1 N1 C3 C4 -179.3(2) . . . . no
C2 N1 C3 C4 -0.2(3) . . . . no
C4 N2 C2 Ni1 176.60(17) . . . . no
C4 N2 C2 N1 -1.8(3) . . . . no
C5 N2 C2 Ni1 -3.6(3) . . . . no
C5 N2 C2 N1 178.0(2) . . . . no
C2 N2 C4 C3 1.7(3) . . . . no
C5 N2 C4 C3 -178.1(2) . . . . no
C2 N2 C5 N3 -45.5(3) . . . . no
C4 N2 C5 N3 134.3(2) . . . . no
C6 N3 C5 N2 48.8(3) . . . . no
C7 N3 C5 N2 -136.4(2) . . . . no
C5 N3 C6 Ni1 -2.1(3) . . . . no
C5 N3 C6 N4 176.6(2) . . . . no
C7 N3 C6 Ni1 -177.50(19) . . . . no
C7 N3 C6 N4 1.2(3) . . . . no
C5 N3 C7 C8 -175.9(2) . . . . no
C6 N3 C7 C8 -0.6(3) . . . . no
C8 N4 C6 Ni1 177.1(2) . . . . no
C8 N4 C6 N3 -1.4(3) . . . . no
C9 N4 C6 Ni1 8.5(4) . . . . no
C9 N4 C6 N3 -170.0(2) . . . . no
C6 N4 C8 C7 1.1(3) . . . . no
C9 N4 C8 C7 170.2(2) . . . . no
C6 N4 C9 C10 88.2(3) . . . . no
C8 N4 C9 C10 -79.2(3) . . . . no
C12 N5 C11 C10 85.9(3) . . . . no
C13 N5 C11 C10 -81.4(3) . . . . no
C11 N5 C12 Ni1 16.8(4) . . . . no
C11 N5 C12 N6 -169.0(2) . . . . no
C13 N5 C12 Ni1 -174.7(2) . . . . no
C13 N5 C12 N6 -0.4(3) . . . . no
C11 N5 C13 C14 169.7(2) . . . . no
C12 N5 C13 C14 0.8(3) . . . . no
C14 N6 C12 Ni1 175.08(17) . . . . no
C14 N6 C12 N5 -0.1(3) . . . . no
C15 N6 C12 Ni1 -3.0(3) . . . . no
C15 N6 C12 N5 -178.2(2) . . . . no
C12 N6 C14 C13 0.6(3) . . . . no
C15 N6 C14 C13 178.6(2) . . . . no
C12 N6 C15 N7 51.7(3) . . . . no
C14 N6 C15 N7 -126.1(2) . . . . no
C16 N7 C15 N6 -44.7(3) . . . . no
C17 N7 C15 N6 127.2(2) . . . . no
C15 N7 C16 Ni1 -10.3(3) . . . . no
C15 N7 C16 N8 171.7(2) . . . . no
C17 N7 C16 Ni1 176.74(18) . . . . no
C17 N7 C16 N8 -1.3(3) . . . . no
C15 N7 C17 C18 -172.0(2) . . . . no
C16 N7 C17 C18 0.4(3) . . . . no
C18 N8 C16 Ni1 -176.1(2) . . . . no
C18 N8 C16 N7 1.7(3) . . . . no
C19 N8 C16 Ni1 7.6(4) . . . . no
C19 N8 C16 N7 -174.6(2) . . . . no
C16 N8 C18 C17 -1.5(3) . . . . no
C19 N8 C18 C17 174.8(2) . . . . no
N1 C3 C4 N2 -0.9(3) . . . . no
N3 C7 C8 N4 -0.2(3) . . . . no
N4 C9 C10 C11 -58.4(3) . . . . no
C9 C10 C11 N5 -59.8(3) . . . . no
N5 C13 C14 N6 -0.8(3) . . . . no
N7 C17 C18 N8 0.7(3) . . . . no



#===END
####################################################################### 
# 
# 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_compound_11
_database_code_depnum_ccdc_archive 'CCDC 1401417'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C19 H24 N8 Pd), 6(F6 P)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C57 H72 F36 N24 P6 Pd3'
_chemical_formula_iupac          ?
_chemical_formula_weight         2282.3416
_chemical_compound_source        'see text'

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   14.7168(3)
_cell_length_b                   11.1897(3)
_cell_length_c                   24.0049(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.777(1)
_cell_angle_gamma                90
_cell_volume                     3944.46(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9270
_cell_measurement_theta_min      2.2883
_cell_measurement_theta_max      26.1067
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.466
_exptl_crystal_size_min          0.439
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2268
_exptl_absorpt_coefficient_mu    0.941
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.5650
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           5 s per frame
dx                                  50 mm
4889 frames measured in 13 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            113624
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.85
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             16142
# number of observed reflections (> n sig(I))
_reflns_number_gt                14356
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0055P)²+11.8534P] 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_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.500

_chemical_absolute_configuration ?

_refine_ls_number_reflns         16142
_refine_ls_number_parameters     1141
_refine_ls_number_restraints     754
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.095

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd Uani 0.16769(5) 0.33858(5) 0.41165(3) 1.000 0.0153(2) d . . .
Pd2 Pd Uani 0.50386(6) 0.12032(11) 0.24848(4) 1.000 0.0189(1) d . . .
Pd3 Pd Uani 0.83546(5) 0.89124(5) 0.08750(3) 1.000 0.0149(2) d . . .
P1 P Uani 0.0175(2) 0.4777(3) 0.66144(14) 1.000 0.0251(9) d . . .
N1 N Uani 0.3060(5) 0.3860(8) 0.3223(3) 1.000 0.0217(17) d U . .
N2 N Uani 0.3655(5) 0.3854(9) 0.4066(3) 1.000 0.0229(17) d U . .
P2 P Uani 0.3528(2) 0.7140(3) 0.51159(14) 1.000 0.0343(9) d . . .
N3 N Uani 0.3319(6) 0.2571(8) 0.4810(3) 1.000 0.0197(17) d U . .
N4 N Uani 0.2328(5) 0.1184(8) 0.4861(3) 1.000 0.0180(17) d U . .
N5 N Uani 0.0165(6) 0.2620(8) 0.4913(4) 1.000 0.0213(17) d U . .
N6 N Uani -0.0347(5) 0.3065(8) 0.4093(3) 1.000 0.0167(17) d U . .
N7 N Uani 0.0130(6) 0.4556(7) 0.3441(4) 1.000 0.0172(17) d U . .
N8 N Uani 0.1205(5) 0.5773(8) 0.3533(3) 1.000 0.0184(17) d U . .
C1 C Uani 0.2399(8) 0.3787(11) 0.2732(4) 1.000 0.029(3) d U . .
C2 C Uani 0.2855(6) 0.3735(9) 0.3762(4) 1.000 0.0182(19) d U . .
C3 C Uani 0.3974(7) 0.4088(11) 0.3191(5) 1.000 0.028(2) d U . .
C4 C Uani 0.4368(7) 0.4091(11) 0.3708(5) 1.000 0.029(2) d U . .
C5 C Uani 0.3709(7) 0.3697(9) 0.4667(4) 1.000 0.0209(19) d U . .
C6 C Uani 0.2449(6) 0.2286(9) 0.4627(4) 1.000 0.0160(19) d U . .
C7 C Uani 0.3717(7) 0.1700(10) 0.5151(4) 1.000 0.025(2) d U . .
C8 C Uani 0.3097(7) 0.0820(10) 0.5187(4) 1.000 0.0201(19) d U . .
C9 C Uani 0.1466(6) 0.0552(10) 0.4853(4) 1.000 0.021(2) d U . .
C10 C Uani 0.0956(7) 0.0893(11) 0.5361(5) 1.000 0.025(2) d U . .
C11 C Uani 0.0760(7) 0.2227(11) 0.5396(5) 1.000 0.026(2) d U . .
C12 C Uani 0.0438(6) 0.2989(9) 0.4419(4) 1.000 0.0163(19) d U . .
C13 C Uani -0.0774(7) 0.2433(10) 0.4893(4) 1.000 0.023(2) d U . .
C14 C Uani -0.1095(7) 0.2748(10) 0.4372(4) 1.000 0.024(2) d U . .
C15 C Uani -0.0372(7) 0.3379(10) 0.3505(4) 1.000 0.0201(17) d U . .
C16 C Uani 0.0996(7) 0.4645(9) 0.3651(4) 1.000 0.0172(19) d U . .
C17 C Uani -0.0188(7) 0.5548(10) 0.3187(4) 1.000 0.024(2) d U . .
C18 C Uani 0.0495(7) 0.6357(10) 0.3244(4) 1.000 0.024(2) d U . .
C19 C Uani 0.2070(7) 0.6381(11) 0.3671(4) 1.000 0.027(3) d U . .
P3 P Uani 0.0231(2) 0.2599(3) 0.15724(14) 1.000 0.0273(9) d . . .
N9 N Uani 0.6501(5) 0.1750(8) 0.1646(3) 1.000 0.0215(17) d U . .
N10 N Uani 0.7029(5) 0.1797(8) 0.2487(3) 1.000 0.0252(17) d U . .
N11 N Uani 0.6675(5) 0.0640(8) 0.3251(3) 1.000 0.0258(17) d U . .
N12 N Uani 0.5726(5) -0.0785(8) 0.3306(4) 1.000 0.0276(17) d U . .
N13 N Uani 0.3535(5) 0.0533(10) 0.3290(4) 1.000 0.0266(19) d U . .
N14 N Uani 0.3055(5) 0.0652(9) 0.2429(4) 1.000 0.0289(19) d U . .
N15 N Uani 0.3468(6) 0.1906(8) 0.1694(3) 1.000 0.0268(17) d U . .
N16 N Uani 0.4391(5) 0.3370(8) 0.1715(3) 1.000 0.0235(17) d U . .
C20 C Uani 0.5878(6) 0.1592(8) 0.1142(4) 1.000 0.027(3) d U . .
C21 C Uani 0.6254(6) 0.1648(9) 0.2168(4) 1.000 0.0197(19) d U . .
C22 C Uani 0.7416(7) 0.1956(10) 0.1632(4) 1.000 0.029(2) d U . .
C23 C Uani 0.7759(7) 0.2036(10) 0.2160(4) 1.000 0.030(2) d U . .
C24 C Uani 0.7062(7) 0.1770(9) 0.3080(4) 1.000 0.029(2) d U . .
C25 C Uani 0.5830(6) 0.0273(9) 0.3060(4) 1.000 0.024(2) d U . .
C26 C Uani 0.7087(7) -0.0183(9) 0.3607(4) 1.000 0.028(2) d U . .
C27 C Uani 0.6504(6) -0.1083(10) 0.3647(4) 1.000 0.027(2) d U . .
C29 C Uani 0.4891(6) -0.1445(9) 0.3317(4) 1.000 0.032(2) d U . .
C30 C Uani 0.4357(6) -0.0979(8) 0.3817(4) 1.000 0.032(2) d U . .
C31 C Uani 0.4103(7) 0.0332(9) 0.3786(4) 1.000 0.031(2) d U . .
C32 C Uani 0.3824(6) 0.0755(10) 0.2776(4) 1.000 0.0232(19) d U . .
C33 C Uani 0.2601(7) 0.0267(11) 0.3253(5) 1.000 0.032(2) d U . .
C34 C Uani 0.2314(7) 0.0396(11) 0.2715(4) 1.000 0.033(2) d U . .
C35 C Uani 0.3063(7) 0.0767(11) 0.1820(4) 1.000 0.032(2) d U . .
C36 C Uani 0.4289(6) 0.2257(9) 0.1917(4) 1.000 0.0213(19) d U . .
C37 C Uani 0.3067(7) 0.2803(10) 0.1348(4) 1.000 0.032(2) d U . .
C38 C Uani 0.3647(6) 0.3719(10) 0.1370(4) 1.000 0.031(2) d U . .
C39 C Uani 0.5184(6) 0.4190(8) 0.1819(4) 1.000 0.034(3) d U . .
F1 F Uani -0.0574(4) 0.3946(7) 0.6277(3) 1.000 0.035(2) d . . .
F2 F Uani 0.0912(4) 0.5606(8) 0.6936(4) 1.000 0.058(3) d . . .
F3 F Uani 0.0554(5) 0.5179(8) 0.6042(3) 1.000 0.053(3) d . . .
P4 P Uani 0.6949(2) 0.5359(3) 0.31200(13) 1.000 0.0255(9) d . . .
F4 F Uani 0.0864(4) 0.3694(6) 0.6652(3) 1.000 0.034(2) d . . .
F5 F Uani -0.0207(5) 0.4357(7) 0.7190(3) 1.000 0.041(2) d . . .
F6 F Uani -0.0534(4) 0.5855(6) 0.6576(3) 1.000 0.041(2) d . . .
N17 N Uani 0.6950(6) 0.8470(8) 0.1753(3) 1.000 0.0225(17) d U . .
N18 N Uani 0.6371(5) 0.8406(8) 0.0923(3) 1.000 0.0204(17) d U . .
N19 N Uani 0.6729(6) 0.9621(8) 0.0157(4) 1.000 0.0198(17) d U . .
N20 N Uani 0.7668(5) 1.1037(8) 0.0117(3) 1.000 0.0216(17) d U . .
N21 N Uani 0.9874(6) 0.9719(8) 0.0090(3) 1.000 0.0188(17) d U . .
N22 N Uani 1.0379(6) 0.9223(8) 0.0918(4) 1.000 0.0211(17) d U . .
N23 N Uani 0.9910(6) 0.7860(8) 0.1562(4) 1.000 0.0194(17) d U . .
N24 N Uani 0.8835(5) 0.6509(8) 0.1487(3) 1.000 0.0189(17) d U . .
C40 C Uani 0.7581(8) 0.8592(12) 0.2244(4) 1.000 0.030(3) d U . .
C41 C Uani 0.7172(7) 0.8554(9) 0.1224(4) 1.000 0.0186(19) d U . .
C42 C Uani 0.6018(7) 0.8258(11) 0.1772(4) 1.000 0.0270(19) d U . .
C43 C Uani 0.5670(7) 0.8258(11) 0.1245(4) 1.000 0.0251(19) d U . .
C44 C Uani 0.6334(7) 0.8462(9) 0.0314(4) 1.000 0.0208(17) d U . .
C45 C Uani 0.7566(7) 0.9989(10) 0.0353(4) 1.000 0.020(2) d U . .
C46 C Uani 0.6310(7) 1.0486(10) -0.0187(4) 1.000 0.021(2) d U . .
C47 C Uani 0.6912(7) 1.1347(10) -0.0222(4) 1.000 0.023(2) d U . .
C48 C Uani 0.8530(7) 1.1721(11) 0.0141(4) 1.000 0.025(2) d U . .
C49 C Uani 0.9063(7) 1.1403(11) -0.0361(5) 1.000 0.024(2) d U . .
C50 C Uani 0.9286(7) 1.0073(10) -0.0393(4) 1.000 0.021(2) d U . .
C51 C Uani 0.9581(6) 0.9344(10) 0.0584(4) 1.000 0.0183(19) d U . .
C52 C Uani 1.0808(7) 0.9844(10) 0.0119(5) 1.000 0.024(2) d U . .
C53 C Uani 1.1118(7) 0.9554(10) 0.0629(5) 1.000 0.024(2) d U . .
C54 C Uani 1.0405(7) 0.8884(11) 0.1504(4) 1.000 0.0228(19) d U . .
C55 C Uani 0.9043(7) 0.7664(10) 0.1339(4) 1.000 0.0164(19) d U . .
C56 C Uani 1.0238(7) 0.6791(10) 0.1828(4) 1.000 0.022(2) d U . .
C57 C Uani 0.9579(7) 0.6012(10) 0.1784(4) 1.000 0.023(2) d U . .
C58 C Uani 0.7980(7) 0.5902(10) 0.1344(4) 1.000 0.024(3) d U . .
P5 P Uani 0.3087(2) 0.7070(3) 0.19092(13) 1.000 0.0286(9) d . . .
F7 F Uani 0.3855(4) 0.6623(6) 0.4543(3) 1.000 0.0333(19) d . . .
F8 F Uani 0.3217(4) 0.7640(8) 0.5688(3) 1.000 0.064(3) d . . .
F9 F Uani 0.2831(4) 0.8023(6) 0.4777(3) 1.000 0.039(2) d . . .
F10 F Uani 0.4308(4) 0.8102(7) 0.5132(3) 1.000 0.058(3) d . . .
F11 F Uani 0.4218(4) 0.6233(8) 0.5449(3) 1.000 0.061(3) d . . .
F12 F Uani 0.2755(4) 0.6169(7) 0.5120(3) 1.000 0.041(2) d . . .
P6 P Uani 0.6409(2) 0.4959(3) -0.00195(15) 1.000 0.0374(10) d . . .
F13 F Uani 0.0564(5) 0.2264(7) 0.0965(3) 1.000 0.048(3) d . . .
F14 F Uani -0.0111(5) 0.2950(8) 0.2168(3) 1.000 0.046(3) d . . .
F15 F Uani -0.0532(4) 0.3427(6) 0.1281(3) 1.000 0.035(2) d . . .
F16 F Uani 0.0937(4) 0.3698(6) 0.1614(3) 1.000 0.035(2) d . . .
F17 F Uani 0.0995(5) 0.1748(8) 0.1862(4) 1.000 0.056(3) d . . .
F18 F Uani -0.0468(4) 0.1500(6) 0.1537(3) 1.000 0.037(2) d . . .
F19 F Uani 0.6239(5) 0.4283(8) 0.3003(4) 1.000 0.058(3) d . . .
F20 F Uani 0.7627(5) 0.6416(7) 0.3270(3) 1.000 0.051(3) d . . .
F21 F Uani 0.6436(5) 0.6112(7) 0.2648(3) 1.000 0.048(3) d . . .
F22 F Uani 0.7603(6) 0.4843(10) 0.2695(3) 1.000 0.069(4) d . . .
F23 F Uani 0.7475(5) 0.4576(7) 0.3603(3) 1.000 0.047(2) d . . .
F24 F Uani 0.6283(5) 0.5882(8) 0.3556(3) 1.000 0.056(3) d . . .
F25 F Uani 0.2556(5) 0.7932(8) 0.1470(3) 1.000 0.057(3) d . . .
F26 F Uani 0.3607(5) 0.6193(9) 0.2354(3) 1.000 0.058(3) d . . .
F27 F Uani 0.3750(5) 0.8117(7) 0.2083(3) 1.000 0.057(3) d . . .
F28 F Uani 0.3766(4) 0.6698(8) 0.1453(3) 1.000 0.049(2) d . . .
F29 F Uani 0.2416(5) 0.6021(7) 0.1715(4) 1.000 0.059(3) d . . .
F30 F Uani 0.2396(5) 0.7489(8) 0.2356(3) 1.000 0.061(3) d . . .
F31 F Uani 0.7167(5) 0.5959(8) -0.0104(4) 1.000 0.057(3) d . . .
F32 F Uani 0.5682(4) 0.3913(8) 0.0094(4) 1.000 0.071(3) d . . .
F33 F Uani 0.7154(4) 0.4177(7) 0.0313(3) 1.000 0.046(2) d . . .
F34 F Uani 0.6658(5) 0.4290(8) -0.0579(3) 1.000 0.072(3) d . . .
F35 F Uani 0.5657(5) 0.5701(9) -0.0350(3) 1.000 0.076(3) d . . .
F36 F Uani 0.6152(5) 0.5604(8) 0.0538(3) 1.000 0.052(3) d . . .
H1A H Uiso 0.27290 0.36910 0.23930 1.000 0.0430 c RU . .
H1B H Uiso 0.20360 0.45210 0.27040 1.000 0.0430 c RU . .
H1C H Uiso 0.19960 0.31000 0.27730 1.000 0.0430 c RU . .
H3 H Uiso 0.42740 0.42210 0.28580 1.000 0.0340 c RU . .
H4 H Uiso 0.49930 0.42230 0.38150 1.000 0.0350 c RU . .
H5A H Uiso 0.43530 0.37280 0.48130 1.000 0.0250 c RU . .
H5B H Uiso 0.33780 0.43540 0.48420 1.000 0.0250 c RU . .
H7 H Uiso 0.43140 0.17150 0.53270 1.000 0.0290 c RU . .
H8 H Uiso 0.31700 0.00980 0.53930 1.000 0.0240 c RU . .
H9A H Uiso 0.15770 -0.03210 0.48540 1.000 0.0260 c RU . .
H9B H Uiso 0.10920 0.07550 0.45080 1.000 0.0260 c RU . .
H10A H Uiso 0.13210 0.06440 0.57030 1.000 0.0290 c RU . .
H10B H Uiso 0.03730 0.04500 0.53500 1.000 0.0290 c RU . .
H11A H Uiso 0.04620 0.24000 0.57450 1.000 0.0320 c RU . .
H11B H Uiso 0.13400 0.26770 0.54050 1.000 0.0320 c RU . .
H13 H Uiso -0.11190 0.21440 0.51850 1.000 0.0280 c RU . .
H14 H Uiso -0.17130 0.27490 0.42290 1.000 0.0280 c RU . .
H15A H Uiso -0.10120 0.34610 0.33540 1.000 0.0240 c RU . .
H15B H Uiso -0.00800 0.27430 0.32930 1.000 0.0240 c RU . .
H17 H Uiso -0.07740 0.56620 0.30040 1.000 0.0290 c RU . .
H18 H Uiso 0.04880 0.71580 0.31130 1.000 0.0280 c RU . .
H19A H Uiso 0.24500 0.63370 0.33520 1.000 0.0400 c RU . .
H19B H Uiso 0.23850 0.59930 0.39950 1.000 0.0400 c RU . .
H19C H Uiso 0.19540 0.72200 0.37600 1.000 0.0400 c RU . .
H20A H Uiso 0.55740 0.23510 0.10480 1.000 0.0410 c RU . .
H20B H Uiso 0.54210 0.09850 0.12150 1.000 0.0410 c RU . .
H20C H Uiso 0.62270 0.13340 0.08300 1.000 0.0410 c RU . .
H22 H Uiso 0.77460 0.20290 0.13070 1.000 0.0350 c RU . .
H23 H Uiso 0.83690 0.22160 0.22860 1.000 0.0360 c RU . .
H24A H Uiso 0.67080 0.24460 0.32220 1.000 0.0350 c RU . .
H24B H Uiso 0.77000 0.18420 0.32350 1.000 0.0350 c RU . .
H26 H Uiso 0.76780 -0.01230 0.37900 1.000 0.0340 c RU . .
H27 H Uiso 0.65970 -0.17870 0.38650 1.000 0.0320 c RU . .
H29A H Uiso 0.50220 -0.23080 0.33640 1.000 0.0390 c RU . .
H29B H Uiso 0.45200 -0.13310 0.29620 1.000 0.0390 c RU . .
H30A H Uiso 0.37930 -0.14550 0.38340 1.000 0.0390 c RU . .
H30B H Uiso 0.47340 -0.11200 0.41680 1.000 0.0390 c RU . .
H31A H Uiso 0.37760 0.05580 0.41180 1.000 0.0370 c RU . .
H31B H Uiso 0.46600 0.08270 0.37810 1.000 0.0370 c RU . .
H33 H Uiso 0.22430 0.00400 0.35510 1.000 0.0380 c RU . .
H34 H Uiso 0.17050 0.03230 0.25620 1.000 0.0390 c RU . .
H35A H Uiso 0.34210 0.01080 0.16680 1.000 0.0380 c RU . .
H35B H Uiso 0.24340 0.07240 0.16480 1.000 0.0380 c RU . .
H37 H Uiso 0.24960 0.27640 0.11390 1.000 0.0380 c RU . .
H38 H Uiso 0.35670 0.44660 0.11850 1.000 0.0370 c RU . .
H39A H Uiso 0.54940 0.42940 0.14730 1.000 0.0500 c RU . .
H39B H Uiso 0.56100 0.38470 0.21070 1.000 0.0500 c RU . .
H39C H Uiso 0.49700 0.49680 0.19450 1.000 0.0500 c RU . .
H40A H Uiso 0.81480 0.89580 0.21360 1.000 0.0450 c RU . .
H40B H Uiso 0.77120 0.78020 0.24060 1.000 0.0450 c RU . .
H40C H Uiso 0.73070 0.90990 0.25210 1.000 0.0450 c RU . .
H42 H Uiso 0.56950 0.81370 0.20970 1.000 0.0320 c RU . .
H43 H Uiso 0.50470 0.81700 0.11220 1.000 0.0300 c RU . .
H44A H Uiso 0.56950 0.84000 0.01600 1.000 0.0250 c RU . .
H44B H Uiso 0.66850 0.77940 0.01650 1.000 0.0250 c RU . .
H46 H Uiso 0.57120 1.04600 -0.03620 1.000 0.0250 c RU . .
H47 H Uiso 0.68390 1.20530 -0.04400 1.000 0.0280 c RU . .
H48A H Uiso 0.88970 1.15270 0.04900 1.000 0.0290 c RU . .
H48B H Uiso 0.83980 1.25880 0.01400 1.000 0.0290 c RU . .
H49A H Uiso 0.96380 1.18650 -0.03430 1.000 0.0280 c RU . .
H49B H Uiso 0.87030 1.16410 -0.07070 1.000 0.0280 c RU . .
H50A H Uiso 0.87150 0.96010 -0.04040 1.000 0.0250 c RU . .
H50B H Uiso 0.95940 0.99070 -0.07390 1.000 0.0250 c RU . .
H52 H Uiso 1.11640 1.00940 -0.01760 1.000 0.0280 c RU . .
H53 H Uiso 1.17350 0.95700 0.07710 1.000 0.0290 c RU . .
H54A H Uiso 1.10430 0.87520 0.16470 1.000 0.0280 c RU . .
H54B H Uiso 1.01470 0.95350 0.17240 1.000 0.0280 c RU . .
H56 H Uiso 1.08270 0.66690 0.20050 1.000 0.0270 c RU . .
H57 H Uiso 0.96060 0.52250 0.19320 1.000 0.0270 c RU . .
H58A H Uiso 0.77240 0.61860 0.09810 1.000 0.0370 c RU . .
H58B H Uiso 0.75510 0.60700 0.16300 1.000 0.0370 c RU . .
H58C H Uiso 0.80860 0.50380 0.13260 1.000 0.0370 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C2 2.019(9) . . yes
Pd1 C6 2.031(10) . . yes
Pd1 C12 2.055(9) . . yes
Pd1 C16 2.023(10) . . yes
Pd2 C32 2.025(9) . . yes
Pd2 C21 2.051(9) . . yes
Pd2 C25 2.033(10) . . yes
Pd2 C36 2.066(10) . . yes
Pd3 C55 2.017(11) . . yes
Pd3 C51 2.036(9) . . yes
Pd3 C41 2.021(10) . . yes
Pd3 C45 2.044(10) . . yes
P1 F4 1.579(7) . . yes
P1 F6 1.594(7) . . yes
P1 F3 1.582(8) . . yes
P1 F5 1.596(8) . . yes
P1 F1 1.618(8) . . yes
P1 F2 1.588(9) . . yes
N1 C3 1.376(13) . . yes
N1 C1 1.480(13) . . yes
N1 C2 1.355(12) . . yes
P2 F11 1.611(8) . . yes
N2 C2 1.350(12) . . yes
N2 C4 1.424(13) . . yes
N2 C5 1.450(12) . . yes
P2 F8 1.578(8) . . yes
P2 F9 1.606(7) . . yes
P2 F10 1.572(8) . . yes
P2 F7 1.595(8) . . yes
P2 F12 1.574(8) . . yes
N3 C7 1.378(13) . . yes
N3 C6 1.364(13) . . yes
N3 C5 1.436(13) . . yes
N4 C8 1.394(13) . . yes
N4 C9 1.451(12) . . yes
N4 C6 1.372(13) . . yes
N5 C11 1.473(15) . . yes
N5 C12 1.342(13) . . yes
N5 C13 1.395(14) . . yes
N6 C14 1.372(13) . . yes
N6 C15 1.453(12) . . yes
N6 C12 1.355(12) . . yes
N7 C15 1.523(14) . . yes
N7 C17 1.336(14) . . yes
N7 C16 1.343(14) . . yes
N8 C18 1.380(13) . . yes
N8 C19 1.462(13) . . yes
N8 C16 1.334(13) . . yes
C3 C4 1.335(17) . . no
C7 C8 1.349(15) . . no
C9 C10 1.522(15) . . no
C10 C11 1.524(17) . . no
C13 C14 1.354(14) . . no
C17 C18 1.353(15) . . no
C1 H1A 0.9800 . . no
C1 H1C 0.9800 . . no
C1 H1B 0.9800 . . no
P3 F16 1.609(7) . . yes
C3 H3 0.9500 . . no
P3 F15 1.583(7) . . yes
P3 F17 1.597(9) . . yes
P3 F18 1.602(7) . . yes
P3 F14 1.596(8) . . yes
P3 F13 1.613(8) . . yes
C4 H4 0.9500 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
N9 C21 1.332(12) . . yes
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
N9 C22 1.369(13) . . yes
N9 C20 1.480(12) . . yes
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
N10 C24 1.421(12) . . yes
N10 C21 1.342(12) . . yes
N10 C23 1.398(13) . . yes
N11 C24 1.457(13) . . yes
N11 C25 1.360(12) . . yes
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
N11 C26 1.370(13) . . yes
N12 C25 1.336(13) . . yes
N12 C27 1.403(12) . . yes
N12 C29 1.435(12) . . yes
C13 H13 0.9500 . . no
N13 C33 1.404(13) . . yes
N13 C32 1.354(13) . . yes
N13 C31 1.427(13) . . yes
C14 H14 0.9500 . . no
N14 C35 1.468(14) . . yes
N14 C34 1.357(13) . . yes
N14 C32 1.365(12) . . yes
C15 H15A 0.9900 . . no
C15 H15B 0.9900 . . no
N15 C35 1.447(15) . . yes
N15 C37 1.408(13) . . yes
N15 C36 1.347(13) . . yes
N16 C38 1.385(12) . . yes
N16 C39 1.493(12) . . yes
N16 C36 1.348(13) . . yes
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C22 C23 1.336(14) . . no
C26 C27 1.331(14) . . no
C29 C30 1.567(13) . . no
C30 C31 1.515(13) . . no
C33 C34 1.340(15) . . no
C37 C38 1.333(15) . . no
P4 F21 1.566(8) . . yes
P4 F22 1.559(9) . . yes
P4 F23 1.610(8) . . yes
P4 F19 1.607(9) . . yes
P4 F20 1.574(8) . . yes
P4 F24 1.592(8) . . yes
N17 C41 1.335(12) . . yes
N17 C42 1.396(14) . . yes
N17 C40 1.458(13) . . yes
N18 C43 1.340(12) . . yes
N18 C44 1.461(12) . . yes
N18 C41 1.352(13) . . yes
N19 C45 1.354(14) . . yes
N19 C44 1.480(13) . . yes
N19 C46 1.390(14) . . yes
C20 H20B 0.9800 . . no
C20 H20A 0.9800 . . no
N20 C47 1.379(13) . . yes
N20 C48 1.480(13) . . yes
N20 C45 1.315(14) . . yes
C20 H20C 0.9800 . . no
N21 C51 1.355(12) . . yes
N21 C50 1.455(13) . . yes
N21 C52 1.379(14) . . yes
N22 C51 1.384(13) . . yes
N22 C54 1.455(14) . . yes
C22 H22 0.9500 . . no
N22 C53 1.379(14) . . yes
N23 C55 1.369(14) . . yes
N23 C54 1.370(15) . . yes
C23 H23 0.9500 . . no
N23 C56 1.425(14) . . yes
N24 C55 1.380(14) . . yes
C24 H24A 0.9900 . . no
C24 H24B 0.9900 . . no
N24 C58 1.451(13) . . yes
N24 C57 1.383(13) . . yes
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C29 H29B 0.9900 . . no
C29 H29A 0.9900 . . no
C30 H30B 0.9900 . . no
C30 H30A 0.9900 . . no
C31 H31B 0.9900 . . no
C31 H31A 0.9900 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C35 H35B 0.9900 . . no
C35 H35A 0.9900 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no
C39 H39A 0.9800 . . no
C42 C43 1.333(14) . . no
C46 C47 1.315(15) . . no
C48 C49 1.523(15) . . no
C49 C50 1.527(17) . . no
C52 C53 1.319(17) . . no
C56 C57 1.303(15) . . no
P5 F25 1.595(9) . . yes
P5 F26 1.607(9) . . yes
P5 F27 1.564(8) . . yes
P5 F28 1.586(7) . . yes
P5 F29 1.584(8) . . yes
P5 F30 1.596(8) . . yes
C40 H40C 0.9800 . . no
C40 H40A 0.9800 . . no
C40 H40B 0.9800 . . no
C42 H42 0.9500 . . no
C43 H43 0.9500 . . no
C44 H44B 0.9900 . . no
C44 H44A 0.9900 . . no
C46 H46 0.9500 . . no
C47 H47 0.9500 . . no
C48 H48B 0.9900 . . no
C48 H48A 0.9900 . . no
C49 H49A 0.9900 . . no
C49 H49B 0.9900 . . no
C50 H50B 0.9900 . . no
C50 H50A 0.9900 . . no
C52 H52 0.9500 . . no
C53 H53 0.9500 . . no
C54 H54A 0.9900 . . no
C54 H54B 0.9900 . . no
C56 H56 0.9500 . . no
C57 H57 0.9500 . . no
C58 H58C 0.9800 . . no
C58 H58A 0.9800 . . no
C58 H58B 0.9800 . . no
P6 F31 1.602(9) . . yes
P6 F32 1.621(8) . . yes
P6 F33 1.578(8) . . yes
P6 F34 1.601(8) . . yes
P6 F35 1.558(9) . . yes
P6 F36 1.588(8) . . yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pd1 C6 84.8(4) . . . yes
C2 Pd1 C12 175.7(4) . . . yes
C2 Pd1 C16 92.3(4) . . . yes
C6 Pd1 C12 97.5(4) . . . yes
C6 Pd1 C16 173.1(4) . . . yes
C12 Pd1 C16 85.8(4) . . . yes
C21 Pd2 C36 93.3(4) . . . yes
C21 Pd2 C25 84.4(4) . . . yes
C21 Pd2 C32 178.4(4) . . . yes
C32 Pd2 C36 85.6(4) . . . yes
C25 Pd2 C32 96.8(4) . . . yes
C25 Pd2 C36 175.9(4) . . . yes
C41 Pd3 C55 92.8(4) . . . yes
C45 Pd3 C55 172.3(4) . . . yes
C51 Pd3 C55 86.0(4) . . . yes
C45 Pd3 C51 97.5(4) . . . yes
C41 Pd3 C51 175.2(4) . . . yes
C41 Pd3 C45 84.3(4) . . . yes
F1 P1 F3 89.8(4) . . . yes
F1 P1 F2 179.0(5) . . . yes
F5 P1 F6 90.4(4) . . . yes
F2 P1 F5 91.1(5) . . . yes
F1 P1 F4 90.1(4) . . . yes
F1 P1 F5 89.8(4) . . . yes
F1 P1 F6 89.1(4) . . . yes
F3 P1 F5 179.4(5) . . . yes
F2 P1 F3 89.3(5) . . . yes
F2 P1 F4 90.3(4) . . . yes
F4 P1 F6 179.1(4) . . . yes
F3 P1 F4 90.4(4) . . . yes
F3 P1 F6 90.1(4) . . . yes
F2 P1 F6 90.6(4) . . . yes
F4 P1 F5 89.2(4) . . . yes
C1 N1 C3 124.0(8) . . . yes
C1 N1 C2 125.4(8) . . . yes
C2 N1 C3 110.6(8) . . . yes
F7 P2 F9 90.3(4) . . . yes
F8 P2 F9 90.6(4) . . . yes
F7 P2 F8 179.1(4) . . . yes
C4 N2 C5 128.9(8) . . . yes
F7 P2 F12 90.8(4) . . . yes
C2 N2 C4 110.1(8) . . . yes
C2 N2 C5 121.0(8) . . . yes
F11 P2 F12 89.7(4) . . . yes
F9 P2 F12 89.4(4) . . . yes
F7 P2 F10 90.5(4) . . . yes
F7 P2 F11 89.1(4) . . . yes
F9 P2 F11 178.9(4) . . . yes
F10 P2 F11 89.1(4) . . . yes
F10 P2 F12 178.2(4) . . . yes
F8 P2 F10 89.4(4) . . . yes
F8 P2 F11 90.1(4) . . . yes
F8 P2 F12 89.3(4) . . . yes
F9 P2 F10 91.8(4) . . . yes
C6 N3 C7 112.3(9) . . . yes
C5 N3 C6 120.7(8) . . . yes
C5 N3 C7 127.0(9) . . . yes
C6 N4 C9 124.7(8) . . . yes
C8 N4 C9 122.8(8) . . . yes
C6 N4 C8 111.7(8) . . . yes
C12 N5 C13 111.7(9) . . . yes
C11 N5 C13 121.2(9) . . . yes
C11 N5 C12 126.2(9) . . . yes
C12 N6 C14 112.5(8) . . . yes
C12 N6 C15 122.9(8) . . . yes
C14 N6 C15 124.5(8) . . . yes
C15 N7 C17 127.4(9) . . . yes
C15 N7 C16 118.8(8) . . . yes
C16 N7 C17 113.9(9) . . . yes
C16 N8 C18 112.2(8) . . . yes
C18 N8 C19 120.8(9) . . . yes
C16 N8 C19 127.0(9) . . . yes
N1 C2 N2 105.4(7) . . . yes
Pd1 C2 N2 122.3(7) . . . yes
Pd1 C2 N1 132.4(7) . . . yes
N1 C3 C4 108.4(10) . . . yes
N2 C4 C3 105.6(9) . . . yes
N2 C5 N3 110.3(8) . . . yes
Pd1 C6 N3 121.9(7) . . . yes
N3 C6 N4 102.9(8) . . . yes
Pd1 C6 N4 135.2(7) . . . yes
N3 C7 C8 106.9(9) . . . yes
N4 C8 C7 106.2(9) . . . yes
N4 C9 C10 110.1(8) . . . yes
C9 C10 C11 113.3(10) . . . no
N5 C11 C10 110.7(9) . . . yes
N5 C12 N6 103.7(8) . . . yes
Pd1 C12 N5 134.7(7) . . . yes
Pd1 C12 N6 121.7(7) . . . yes
N5 C13 C14 106.1(9) . . . yes
N6 C14 C13 106.0(9) . . . yes
N6 C15 N7 109.0(8) . . . yes
Pd1 C16 N7 125.4(7) . . . yes
N7 C16 N8 102.5(8) . . . yes
Pd1 C16 N8 131.6(7) . . . yes
N7 C17 C18 105.9(9) . . . yes
N8 C18 C17 105.5(9) . . . yes
N1 C1 H1A 109.00 . . . no
N1 C1 H1B 110.00 . . . no
N1 C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
H1A C1 H1C 109.00 . . . no
H1A C1 H1B 109.00 . . . no
F17 P3 F18 89.8(4) . . . yes
F13 P3 F14 178.9(5) . . . yes
F14 P3 F16 89.8(4) . . . yes
F14 P3 F17 90.7(5) . . . yes
F13 P3 F15 89.2(4) . . . yes
F13 P3 F16 90.0(4) . . . yes
F13 P3 F17 90.5(5) . . . yes
F13 P3 F18 90.3(4) . . . yes
F14 P3 F15 89.7(4) . . . yes
F15 P3 F16 90.9(4) . . . yes
F15 P3 F17 179.2(4) . . . yes
F15 P3 F18 89.5(4) . . . yes
F16 P3 F18 179.4(4) . . . yes
N1 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
F14 P3 F18 89.8(4) . . . yes
F16 P3 F17 89.7(4) . . . yes
N2 C4 H4 127.00 . . . no
C3 C4 H4 127.00 . . . no
N3 C5 H5A 110.00 . . . no
N2 C5 H5B 110.00 . . . no
N2 C5 H5A 110.00 . . . no
H5A C5 H5B 108.00 . . . no
N3 C5 H5B 110.00 . . . no
N3 C7 H7 127.00 . . . no
C8 C7 H7 126.00 . . . no
C7 C8 H8 127.00 . . . no
N4 C8 H8 127.00 . . . no
N4 C9 H9A 110.00 . . . no
C20 N9 C21 124.5(8) . . . yes
N4 C9 H9B 110.00 . . . no
C10 C9 H9A 110.00 . . . no
C20 N9 C22 123.9(7) . . . yes
C10 C9 H9B 110.00 . . . no
C21 N9 C22 111.6(8) . . . yes
H9A C9 H9B 108.00 . . . no
C21 N10 C23 111.1(8) . . . yes
H10A C10 H10B 108.00 . . . no
C21 N10 C24 122.7(8) . . . yes
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
C23 N10 C24 126.1(8) . . . yes
C11 C10 H10B 109.00 . . . no
C11 C10 H10A 109.00 . . . no
C24 N11 C26 126.4(8) . . . yes
C24 N11 C25 122.2(8) . . . yes
N5 C11 H11A 110.00 . . . no
N5 C11 H11B 109.00 . . . no
C10 C11 H11A 110.00 . . . no
C10 C11 H11B 109.00 . . . no
C25 N11 C26 111.4(8) . . . yes
H11A C11 H11B 108.00 . . . no
C25 N12 C27 110.8(8) . . . yes
C27 N12 C29 122.3(9) . . . yes
C25 N12 C29 126.0(8) . . . yes
C32 N13 C33 110.3(9) . . . yes
C31 N13 C33 122.5(9) . . . yes
C14 C13 H13 127.00 . . . no
C31 N13 C32 126.0(8) . . . yes
N5 C13 H13 127.00 . . . no
C32 N14 C34 111.8(9) . . . yes
C34 N14 C35 125.6(8) . . . yes
N6 C14 H14 127.00 . . . no
C32 N14 C35 122.6(8) . . . yes
C13 C14 H14 127.00 . . . no
C35 N15 C37 126.1(9) . . . yes
N7 C15 H15B 110.00 . . . no
H15A C15 H15B 108.00 . . . no
C35 N15 C36 123.0(8) . . . yes
N7 C15 H15A 110.00 . . . no
C36 N15 C37 110.9(9) . . . yes
N6 C15 H15A 110.00 . . . no
N6 C15 H15B 110.00 . . . no
C36 N16 C38 111.9(8) . . . yes
C38 N16 C39 120.4(8) . . . yes
C36 N16 C39 127.7(8) . . . yes
N7 C17 H17 127.00 . . . no
C18 C17 H17 127.00 . . . no
N8 C18 H18 127.00 . . . no
C17 C18 H18 127.00 . . . no
H19A C19 H19C 110.00 . . . no
H19A C19 H19B 109.00 . . . no
N8 C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
N8 C19 H19A 109.00 . . . no
N8 C19 H19B 109.00 . . . no
Pd2 C21 N9 131.9(7) . . . yes
Pd2 C21 N10 123.2(7) . . . yes
N9 C21 N10 104.6(8) . . . yes
N9 C22 C23 107.4(9) . . . yes
N10 C23 C22 105.3(9) . . . yes
N10 C24 N11 108.2(8) . . . yes
N11 C25 N12 104.3(8) . . . yes
Pd2 C25 N12 132.6(7) . . . yes
Pd2 C25 N11 123.0(7) . . . yes
N11 C26 C27 107.0(9) . . . yes
N12 C27 C26 106.5(9) . . . yes
N12 C29 C30 108.4(8) . . . yes
C29 C30 C31 114.8(8) . . . no
N13 C31 C30 108.8(8) . . . yes
Pd2 C32 N14 121.7(7) . . . yes
Pd2 C32 N13 134.2(7) . . . yes
N13 C32 N14 104.1(8) . . . yes
N13 C33 C34 106.5(10) . . . yes
N14 C34 C33 107.3(9) . . . yes
N14 C35 N15 108.4(8) . . . yes
Pd2 C36 N16 134.2(7) . . . yes
Pd2 C36 N15 121.5(7) . . . yes
N15 C36 N16 104.2(8) . . . yes
N15 C37 C38 106.4(9) . . . yes
N16 C38 C37 106.6(9) . . . yes
F20 P4 F23 88.7(4) . . . yes
F19 P4 F21 90.0(5) . . . yes
F19 P4 F20 176.7(5) . . . yes
F23 P4 F24 90.8(4) . . . yes
F22 P4 F24 179.8(7) . . . yes
F19 P4 F22 91.8(5) . . . yes
F19 P4 F23 89.7(5) . . . yes
F19 P4 F24 88.2(5) . . . yes
F20 P4 F21 91.7(4) . . . yes
F20 P4 F22 91.1(5) . . . yes
F22 P4 F23 88.9(4) . . . yes
F21 P4 F22 90.9(5) . . . yes
F21 P4 F23 179.6(4) . . . yes
F20 P4 F24 89.0(4) . . . yes
F21 P4 F24 89.4(4) . . . yes
C40 N17 C42 124.4(8) . . . yes
C40 N17 C41 125.4(9) . . . yes
C41 N17 C42 110.2(8) . . . yes
C41 N18 C44 120.2(8) . . . yes
C41 N18 C43 112.6(8) . . . yes
C43 N18 C44 127.1(8) . . . yes
C44 N19 C46 126.5(9) . . . yes
C44 N19 C45 122.8(9) . . . yes
C45 N19 C46 110.7(9) . . . yes
N9 C20 H20A 110.00 . . . no
C45 N20 C47 111.6(8) . . . yes
C45 N20 C48 124.5(8) . . . yes
H20B C20 H20C 109.00 . . . no
C47 N20 C48 123.3(9) . . . yes
H20A C20 H20B 110.00 . . . no
N9 C20 H20B 109.00 . . . no
N9 C20 H20C 109.00 . . . no
H20A C20 H20C 110.00 . . . no
C50 N21 C51 125.1(8) . . . yes
C50 N21 C52 123.4(8) . . . yes
C51 N21 C52 111.2(8) . . . yes
N9 C22 H22 126.00 . . . no
C53 N22 C54 125.8(9) . . . yes
C23 C22 H22 126.00 . . . no
C51 N22 C53 110.5(9) . . . yes
C51 N22 C54 123.6(9) . . . yes
C54 N23 C56 125.5(9) . . . yes
N10 C23 H23 127.00 . . . no
C55 N23 C56 108.7(9) . . . yes
C54 N23 C55 125.6(9) . . . yes
C22 C23 H23 127.00 . . . no
N11 C24 H24B 110.00 . . . no
C57 N24 C58 125.3(9) . . . yes
N10 C24 H24B 110.00 . . . no
N11 C24 H24A 110.00 . . . no
H24A C24 H24B 108.00 . . . no
N10 C24 H24A 110.00 . . . no
C55 N24 C57 109.1(8) . . . yes
C55 N24 C58 125.5(8) . . . yes
N11 C26 H26 126.00 . . . no
C27 C26 H26 127.00 . . . no
C26 C27 H27 127.00 . . . no
N12 C27 H27 127.00 . . . no
C30 C29 H29B 110.00 . . . no
H29A C29 H29B 108.00 . . . no
N12 C29 H29B 110.00 . . . no
C30 C29 H29A 110.00 . . . no
N12 C29 H29A 110.00 . . . no
H30A C30 H30B 108.00 . . . no
C29 C30 H30A 108.00 . . . no
C29 C30 H30B 109.00 . . . no
C31 C30 H30A 109.00 . . . no
C31 C30 H30B 109.00 . . . no
N13 C31 H31A 110.00 . . . no
H31A C31 H31B 108.00 . . . no
C30 C31 H31B 110.00 . . . no
C30 C31 H31A 110.00 . . . no
N13 C31 H31B 110.00 . . . no
C34 C33 H33 127.00 . . . no
N13 C33 H33 127.00 . . . no
C33 C34 H34 126.00 . . . no
N14 C34 H34 126.00 . . . no
N15 C35 H35A 110.00 . . . no
N14 C35 H35A 110.00 . . . no
N14 C35 H35B 110.00 . . . no
H35A C35 H35B 108.00 . . . no
N15 C35 H35B 110.00 . . . no
C38 C37 H37 127.00 . . . no
N15 C37 H37 127.00 . . . no
C37 C38 H38 127.00 . . . no
N16 C38 H38 127.00 . . . no
N16 C39 H39B 110.00 . . . no
N16 C39 H39A 109.00 . . . no
H39B C39 H39C 109.00 . . . no
H39A C39 H39C 109.00 . . . no
N16 C39 H39C 110.00 . . . no
H39A C39 H39B 109.00 . . . no
Pd3 C41 N17 132.8(8) . . . yes
Pd3 C41 N18 123.2(7) . . . yes
N17 C41 N18 103.9(8) . . . yes
N17 C42 C43 106.6(9) . . . yes
N18 C43 C42 106.6(9) . . . yes
N18 C44 N19 107.6(8) . . . yes
N19 C45 N20 104.4(9) . . . yes
Pd3 C45 N19 120.1(8) . . . yes
Pd3 C45 N20 135.5(8) . . . yes
N19 C46 C47 105.9(9) . . . yes
N20 C47 C46 107.4(9) . . . yes
N20 C48 C49 109.5(9) . . . yes
C48 C49 C50 113.0(10) . . . no
N21 C50 C49 110.1(9) . . . yes
Pd3 C51 N21 135.6(7) . . . yes
Pd3 C51 N22 121.0(7) . . . yes
N21 C51 N22 103.3(8) . . . yes
N21 C52 C53 107.7(10) . . . yes
N22 C53 C52 107.3(9) . . . yes
N22 C54 N23 109.6(9) . . . yes
Pd3 C55 N23 121.8(8) . . . yes
Pd3 C55 N24 132.8(7) . . . yes
N23 C55 N24 105.4(8) . . . yes
N23 C56 C57 107.3(9) . . . yes
N24 C57 C56 109.4(10) . . . yes
F25 P5 F26 179.1(4) . . . yes
F25 P5 F27 89.6(4) . . . yes
F25 P5 F28 90.3(4) . . . yes
F29 P5 F30 90.2(5) . . . yes
F28 P5 F30 177.9(5) . . . yes
F26 P5 F27 91.1(4) . . . yes
F26 P5 F28 90.3(4) . . . yes
F26 P5 F29 90.2(5) . . . yes
F26 P5 F30 91.7(4) . . . yes
F27 P5 F28 88.3(4) . . . yes
F25 P5 F29 89.1(5) . . . yes
F25 P5 F30 87.7(4) . . . yes
F28 P5 F29 90.6(5) . . . yes
F27 P5 F29 178.4(5) . . . yes
F27 P5 F30 90.8(4) . . . yes
H40A C40 H40B 109.00 . . . no
N17 C40 H40C 109.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 109.00 . . . no
N17 C40 H40B 110.00 . . . no
N17 C40 H40A 109.00 . . . no
N17 C42 H42 127.00 . . . no
C43 C42 H42 127.00 . . . no
N18 C43 H43 127.00 . . . no
C42 C43 H43 127.00 . . . no
N18 C44 H44B 110.00 . . . no
N19 C44 H44A 110.00 . . . no
N19 C44 H44B 110.00 . . . no
N18 C44 H44A 110.00 . . . no
H44A C44 H44B 109.00 . . . no
N19 C46 H46 127.00 . . . no
C47 C46 H46 127.00 . . . no
C46 C47 H47 126.00 . . . no
N20 C47 H47 126.00 . . . no
N20 C48 H48B 110.00 . . . no
C49 C48 H48A 110.00 . . . no
N20 C48 H48A 110.00 . . . no
C49 C48 H48B 110.00 . . . no
H48A C48 H48B 108.00 . . . no
C48 C49 H49B 109.00 . . . no
H49A C49 H49B 108.00 . . . no
C50 C49 H49A 109.00 . . . no
C50 C49 H49B 109.00 . . . no
C48 C49 H49A 109.00 . . . no
H50A C50 H50B 108.00 . . . no
N21 C50 H50A 110.00 . . . no
N21 C50 H50B 110.00 . . . no
C49 C50 H50A 110.00 . . . no
C49 C50 H50B 110.00 . . . no
N21 C52 H52 126.00 . . . no
C53 C52 H52 126.00 . . . no
C52 C53 H53 126.00 . . . no
N22 C53 H53 126.00 . . . no
H54A C54 H54B 108.00 . . . no
N22 C54 H54B 110.00 . . . no
N23 C54 H54A 110.00 . . . no
N22 C54 H54A 110.00 . . . no
N23 C54 H54B 110.00 . . . no
N23 C56 H56 126.00 . . . no
C57 C56 H56 126.00 . . . no
N24 C57 H57 125.00 . . . no
C56 C57 H57 125.00 . . . no
H58B C58 H58C 109.00 . . . no
H58A C58 H58B 109.00 . . . no
H58A C58 H58C 109.00 . . . no
N24 C58 H58A 110.00 . . . no
N24 C58 H58B 109.00 . . . no
N24 C58 H58C 110.00 . . . no
F31 P6 F32 176.7(5) . . . yes
F31 P6 F33 89.1(4) . . . yes
F31 P6 F34 91.2(5) . . . yes
F31 P6 F35 92.3(5) . . . yes
F31 P6 F36 89.8(5) . . . yes
F32 P6 F33 87.6(4) . . . yes
F32 P6 F34 89.6(5) . . . yes
F32 P6 F35 90.9(5) . . . yes
F32 P6 F36 89.4(5) . . . yes
F33 P6 F34 88.6(4) . . . yes
F33 P6 F35 178.5(5) . . . yes
F33 P6 F36 91.3(4) . . . yes
F34 P6 F35 90.9(4) . . . yes
F34 P6 F36 179.1(5) . . . yes
F35 P6 F36 89.2(4) . . . yes

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
C6 Pd1 C2 N1 138.2(10) . . . . no
C6 Pd1 C2 N2 -39.3(9) . . . . no
C16 Pd1 C2 N1 -48.1(10) . . . . no
C16 Pd1 C2 N2 134.4(9) . . . . no
C2 Pd1 C6 N3 36.9(8) . . . . no
C2 Pd1 C6 N4 -141.4(10) . . . . no
C12 Pd1 C6 N3 -146.8(8) . . . . no
C12 Pd1 C6 N4 34.9(10) . . . . no
C6 Pd1 C12 N5 28.0(11) . . . . no
C6 Pd1 C12 N6 -151.3(8) . . . . no
C16 Pd1 C12 N5 -145.9(11) . . . . no
C16 Pd1 C12 N6 34.8(8) . . . . no
C2 Pd1 C16 N7 143.3(9) . . . . no
C2 Pd1 C16 N8 -46.4(10) . . . . no
C12 Pd1 C16 N7 -32.8(9) . . . . no
C12 Pd1 C16 N8 137.5(10) . . . . no
C21 Pd2 C36 N15 142.4(8) . . . . no
C21 Pd2 C36 N16 -43.6(10) . . . . no
C32 Pd2 C36 N15 -36.5(8) . . . . no
C25 Pd2 C21 N9 140.2(10) . . . . no
C25 Pd2 C21 N10 -33.1(9) . . . . no
C36 Pd2 C21 N9 -43.2(10) . . . . no
C36 Pd2 C21 N10 143.5(9) . . . . no
C21 Pd2 C25 N11 33.6(8) . . . . no
C21 Pd2 C25 N12 -141.5(10) . . . . no
C32 Pd2 C25 N11 -147.5(8) . . . . no
C32 Pd2 C25 N12 37.4(10) . . . . no
C25 Pd2 C32 N13 33.3(12) . . . . no
C25 Pd2 C32 N14 -149.0(9) . . . . no
C36 Pd2 C32 N13 -143.3(12) . . . . no
C36 Pd2 C32 N14 34.4(9) . . . . no
C32 Pd2 C36 N16 137.6(10) . . . . no
C55 Pd3 C51 N22 -31.7(9) . . . . no
C41 Pd3 C55 N23 -140.0(8) . . . . no
C55 Pd3 C51 N21 144.9(12) . . . . no
C41 Pd3 C55 N24 42.9(10) . . . . no
C51 Pd3 C55 N23 35.4(8) . . . . no
C45 Pd3 C41 N17 -136.2(11) . . . . no
C45 Pd3 C41 N18 39.6(9) . . . . no
C55 Pd3 C41 N17 51.0(11) . . . . no
C55 Pd3 C41 N18 -133.2(9) . . . . no
C41 Pd3 C45 N19 -40.4(8) . . . . no
C41 Pd3 C45 N20 142.3(11) . . . . no
C51 Pd3 C45 N19 144.1(8) . . . . no
C51 Pd3 C45 N20 -33.2(11) . . . . no
C45 Pd3 C51 N21 -28.2(12) . . . . no
C45 Pd3 C51 N22 155.2(9) . . . . no
C51 Pd3 C55 N24 -141.7(10) . . . . no
C1 N1 C2 Pd1 1.6(16) . . . . no
C1 N1 C2 N2 179.4(10) . . . . no
C2 N1 C3 C4 1.1(13) . . . . no
C1 N1 C3 C4 -180.0(10) . . . . no
C3 N1 C2 Pd1 -179.5(8) . . . . no
C3 N1 C2 N2 -1.7(12) . . . . no
C5 N2 C2 N1 -176.1(9) . . . . no
C4 N2 C2 N1 1.6(12) . . . . no
C5 N2 C2 Pd1 2.0(14) . . . . no
C2 N2 C4 C3 -1.0(13) . . . . no
C4 N2 C2 Pd1 179.7(8) . . . . no
C5 N2 C4 C3 176.5(11) . . . . no
C2 N2 C5 N3 53.0(13) . . . . no
C4 N2 C5 N3 -124.3(12) . . . . no
C7 N3 C6 N4 -1.1(10) . . . . no
C7 N3 C5 N2 128.0(10) . . . . no
C5 N3 C7 C8 177.6(9) . . . . no
C6 N3 C5 N2 -55.4(11) . . . . no
C7 N3 C6 Pd1 -180.0(7) . . . . no
C5 N3 C6 Pd1 2.9(12) . . . . no
C5 N3 C6 N4 -178.3(8) . . . . no
C6 N3 C7 C8 0.7(11) . . . . no
C9 N4 C8 C7 -171.4(9) . . . . no
C8 N4 C6 Pd1 179.8(8) . . . . no
C8 N4 C6 N3 1.2(10) . . . . no
C9 N4 C6 Pd1 -9.9(15) . . . . no
C9 N4 C6 N3 171.5(8) . . . . no
C6 N4 C8 C7 -0.9(11) . . . . no
C6 N4 C9 C10 -89.3(11) . . . . no
C8 N4 C9 C10 79.9(12) . . . . no
C12 N5 C13 C14 -2.6(12) . . . . no
C12 N5 C11 C10 -88.1(12) . . . . no
C13 N5 C11 C10 79.8(12) . . . . no
C11 N5 C12 Pd1 -8.7(17) . . . . no
C11 N5 C13 C14 -172.1(10) . . . . no
C11 N5 C12 N6 170.6(10) . . . . no
C13 N5 C12 Pd1 -177.6(8) . . . . no
C13 N5 C12 N6 1.7(11) . . . . no
C12 N6 C14 C13 -1.3(12) . . . . no
C15 N6 C12 Pd1 2.7(13) . . . . no
C15 N6 C12 N5 -176.8(9) . . . . no
C14 N6 C15 N7 129.8(10) . . . . no
C15 N6 C14 C13 175.1(10) . . . . no
C12 N6 C15 N7 -54.2(12) . . . . no
C14 N6 C12 N5 -0.3(12) . . . . no
C14 N6 C12 Pd1 179.2(7) . . . . no
C17 N7 C16 N8 2.1(11) . . . . no
C15 N7 C16 Pd1 -6.1(13) . . . . no
C15 N7 C16 N8 -178.7(8) . . . . no
C17 N7 C16 Pd1 174.7(7) . . . . no
C15 N7 C17 C18 179.1(9) . . . . no
C16 N7 C17 C18 -1.8(12) . . . . no
C16 N7 C15 N6 55.8(12) . . . . no
C17 N7 C15 N6 -125.1(11) . . . . no
C18 N8 C16 N7 -1.6(11) . . . . no
C19 N8 C16 Pd1 7.3(15) . . . . no
C19 N8 C16 N7 179.2(9) . . . . no
C16 N8 C18 C17 0.6(11) . . . . no
C19 N8 C18 C17 179.9(8) . . . . no
C18 N8 C16 Pd1 -173.6(8) . . . . no
N1 C3 C4 N2 0.0(13) . . . . no
N3 C7 C8 N4 0.1(11) . . . . no
N4 C9 C10 C11 58.9(11) . . . . no
C9 C10 C11 N5 62.5(11) . . . . no
N5 C13 C14 N6 2.3(12) . . . . no
N7 C17 C18 N8 0.7(11) . . . . no
C20 N9 C21 N10 176.9(9) . . . . no
C22 N9 C21 Pd2 -174.0(8) . . . . no
C20 N9 C21 Pd2 2.7(15) . . . . no
C21 N9 C22 C23 -2.5(13) . . . . no
C22 N9 C21 N10 0.2(12) . . . . no
C20 N9 C22 C23 -179.2(9) . . . . no
C24 N10 C21 N9 179.1(9) . . . . no
C23 N10 C21 Pd2 177.0(7) . . . . no
C23 N10 C21 N9 2.1(12) . . . . no
C24 N10 C21 Pd2 -6.1(14) . . . . no
C21 N10 C24 N11 55.8(12) . . . . no
C21 N10 C23 C22 -3.7(12) . . . . no
C24 N10 C23 C22 179.5(10) . . . . no
C23 N10 C24 N11 -127.7(10) . . . . no
C26 N11 C25 N12 0.3(11) . . . . no
C25 N11 C24 N10 -54.4(11) . . . . no
C26 N11 C24 N10 125.0(9) . . . . no
C24 N11 C25 Pd2 3.5(12) . . . . no
C24 N11 C25 N12 179.8(8) . . . . no
C24 N11 C26 C27 -179.6(9) . . . . no
C25 N11 C26 C27 -0.2(11) . . . . no
C26 N11 C25 Pd2 -176.0(7) . . . . no
C27 N12 C25 N11 -0.3(11) . . . . no
C29 N12 C25 Pd2 -15.7(16) . . . . no
C27 N12 C25 Pd2 175.5(7) . . . . no
C25 N12 C27 C26 0.2(12) . . . . no
C29 N12 C27 C26 -169.1(9) . . . . no
C29 N12 C25 N11 168.5(9) . . . . no
C27 N12 C29 C30 82.5(11) . . . . no
C25 N12 C29 C30 -85.2(12) . . . . no
C32 N13 C31 C30 -85.6(13) . . . . no
C33 N13 C31 C30 80.0(12) . . . . no
C31 N13 C32 N14 168.6(11) . . . . no
C33 N13 C32 Pd2 179.5(9) . . . . no
C31 N13 C32 Pd2 -13.4(19) . . . . no
C33 N13 C32 N14 1.5(13) . . . . no
C31 N13 C33 C34 -171.1(11) . . . . no
C32 N13 C33 C34 -3.4(14) . . . . no
C34 N14 C32 Pd2 -177.3(8) . . . . no
C34 N14 C32 N13 1.0(13) . . . . no
C35 N14 C32 Pd2 4.7(15) . . . . no
C35 N14 C32 N13 -177.0(10) . . . . no
C32 N14 C34 C33 -3.2(14) . . . . no
C35 N14 C34 C33 174.7(11) . . . . no
C32 N14 C35 N15 -55.4(13) . . . . no
C34 N14 C35 N15 126.9(11) . . . . no
C36 N15 C35 N14 53.3(12) . . . . no
C37 N15 C35 N14 -124.4(9) . . . . no
C35 N15 C36 Pd2 -1.8(12) . . . . no
C35 N15 C36 N16 -177.4(8) . . . . no
C37 N15 C36 N16 0.7(10) . . . . no
C35 N15 C37 C38 176.8(9) . . . . no
C36 N15 C37 C38 -1.1(11) . . . . no
C37 N15 C36 Pd2 176.2(7) . . . . no
C38 N16 C36 Pd2 -174.7(8) . . . . no
C38 N16 C36 N15 0.0(10) . . . . no
C39 N16 C36 N15 -179.2(8) . . . . no
C36 N16 C38 C37 -0.7(11) . . . . no
C39 N16 C36 Pd2 6.0(15) . . . . no
C39 N16 C38 C37 178.6(8) . . . . no
N9 C22 C23 N10 3.6(12) . . . . no
N11 C26 C27 N12 0.0(11) . . . . no
N12 C29 C30 C31 60.6(10) . . . . no
C29 C30 C31 N13 60.3(10) . . . . no
N13 C33 C34 N14 3.9(14) . . . . no
N15 C37 C38 N16 1.1(11) . . . . no
C40 N17 C41 Pd3 -2.4(17) . . . . no
C40 N17 C41 N18 -178.8(10) . . . . no
C42 N17 C41 Pd3 177.1(8) . . . . no
C42 N17 C41 N18 0.7(12) . . . . no
C40 N17 C42 C43 177.2(11) . . . . no
C41 N17 C42 C43 -2.2(13) . . . . no
C43 N18 C41 Pd3 -175.7(8) . . . . no
C43 N18 C41 N17 1.2(12) . . . . no
C44 N18 C41 Pd3 2.1(13) . . . . no
C44 N18 C41 N17 178.9(9) . . . . no
C41 N18 C43 C42 -2.6(14) . . . . no
C44 N18 C43 C42 179.8(10) . . . . no
C41 N18 C44 N19 -55.4(12) . . . . no
C43 N18 C44 N19 122.0(11) . . . . no
C45 N19 C44 N18 53.9(12) . . . . no
C46 N19 C44 N18 -124.2(10) . . . . no
C44 N19 C45 Pd3 1.4(13) . . . . no
C44 N19 C45 N20 179.5(9) . . . . no
C46 N19 C45 Pd3 179.8(7) . . . . no
C46 N19 C45 N20 -2.2(11) . . . . no
C44 N19 C46 C47 -178.5(9) . . . . no
C45 N19 C46 C47 3.2(12) . . . . no
C47 N20 C45 Pd3 178.0(8) . . . . no
C47 N20 C45 N19 0.4(11) . . . . no
C48 N20 C45 Pd3 6.5(16) . . . . no
C48 N20 C45 N19 -171.0(8) . . . . no
C45 N20 C47 C46 1.6(12) . . . . no
C48 N20 C47 C46 173.2(9) . . . . no
C45 N20 C48 C49 91.7(11) . . . . no
C47 N20 C48 C49 -78.8(12) . . . . no
C51 N21 C50 C49 88.4(12) . . . . no
C52 N21 C50 C49 -84.6(12) . . . . no
C50 N21 C51 Pd3 8.3(17) . . . . no
C50 N21 C51 N22 -174.7(9) . . . . no
C52 N21 C51 Pd3 -178.0(9) . . . . no
C52 N21 C51 N22 -1.0(12) . . . . no
C50 N21 C52 C53 173.7(10) . . . . no
C51 N21 C52 C53 -0.1(13) . . . . no
C53 N22 C51 Pd3 179.2(8) . . . . no
C53 N22 C51 N21 1.7(12) . . . . no
C54 N22 C51 Pd3 -5.3(14) . . . . no
C54 N22 C51 N21 177.2(9) . . . . no
C51 N22 C53 C52 -1.9(13) . . . . no
C54 N22 C53 C52 -177.2(10) . . . . no
C51 N22 C54 N23 52.2(13) . . . . no
C53 N22 C54 N23 -133.1(10) . . . . no
C55 N23 C54 N22 -49.5(14) . . . . no
C56 N23 C54 N22 125.3(10) . . . . no
C54 N23 C55 Pd3 0.1(14) . . . . no
C54 N23 C55 N24 177.9(9) . . . . no
C56 N23 C55 Pd3 -175.5(7) . . . . no
C56 N23 C55 N24 2.3(11) . . . . no
C54 N23 C56 C57 -178.1(10) . . . . no
C55 N23 C56 C57 -2.5(12) . . . . no
C57 N24 C55 Pd3 176.1(8) . . . . no
C57 N24 C55 N23 -1.4(10) . . . . no
C58 N24 C55 Pd3 -2.7(14) . . . . no
C58 N24 C55 N23 179.8(8) . . . . no
C55 N24 C57 C56 -0.1(11) . . . . no
C58 N24 C57 C56 178.6(9) . . . . no
N17 C42 C43 N18 2.8(13) . . . . no
N19 C46 C47 N20 -2.8(11) . . . . no
N20 C48 C49 C50 -58.8(11) . . . . no
C48 C49 C50 N21 -63.1(11) . . . . no
N21 C52 C53 N22 1.2(13) . . . . no
N23 C56 C57 N24 1.6(11) . . . . no



#===END
####################################################################### 
# 
# 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_compound_14
_database_code_depnum_ccdc_archive 'CCDC 1401418'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H38 Fe N8 P2, 2(F6 P), 2(C2 H3 N)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C27 H44 F12 Fe N10 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         916.45
_chemical_compound_source        'see text'

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'
Fe Fe 0.3463 0.8444 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_Int_Tables_number      43

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/4-x,1/4+y,1/4+z
4 3/4+x,3/4-y,1/4+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/4-x,3/4+y,3/4+z
8 3/4+x,1/4-y,3/4+z
9 1/2+x,y,1/2+z
10 1/2-x,-y,1/2+z
11 3/4-x,1/4+y,3/4+z
12 1/4+x,3/4-y,3/4+z
13 1/2+x,1/2+y,z
14 1/2-x,1/2-y,z
15 3/4-x,3/4+y,1/4+z
16 1/4+x,1/4-y,1/4+z

_cell_length_a                   19.9505(4)
_cell_length_b                   26.1623(7)
_cell_length_c                   14.5631(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7601.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123
_cell_measurement_reflns_used    8839
_cell_measurement_theta_min      2.5678
_cell_measurement_theta_max      24.7312

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.307
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3760
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             S. Haslinger
scanspeed                           5 s per frame
dx                                  40 mm
2217 frames measured in 5 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            36449
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3511
# number of observed reflections (> n sig(I))
_reflns_number_gt                3251
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0350P)²+8.6293P] 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_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.005(7)

_chemical_absolute_configuration ?

_refine_ls_number_reflns         3511
_refine_ls_number_parameters     305
_refine_ls_number_restraints     94
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.046

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe Uani 0.50000 0.50000 0.87352(4) 1.000 0.0147(2) d STP . .
P1 P Uani 0.49702(5) 0.41360(3) 0.88632(6) 1.000 0.0189(3) d . . .
P2 P Uani 0.36169(5) 0.53275(4) 0.39150(7) 1.000 0.0256(3) d . . .
N1 N Uani 0.42457(15) 0.46597(12) 0.6967(2) 1.000 0.0224(10) d . . .
F1 F Uani 0.3872(4) 0.5891(2) 0.4152(7) 0.575(11) 0.055(3) d DUP A 1
F1A F Uani 0.3783(6) 0.5885(3) 0.3732(10) 0.425(11) 0.059(3) d DUP A 2
N2 N Uani 0.36105(16) 0.50121(12) 0.7952(2) 1.000 0.0200(10) d . . .
F2 F Uani 0.3373(3) 0.4787(2) 0.3597(8) 0.575(11) 0.060(2) d DUP A 1
F2A F Uani 0.3398(4) 0.4742(3) 0.4195(9) 0.425(11) 0.058(3) d DUP A 2
N3 N Uani 0.36534(16) 0.50976(12) 0.9583(2) 1.000 0.0193(9) d . . .
F3 F Uani 0.3004(4) 0.5394(4) 0.4538(7) 0.575(11) 0.061(3) d DUP A 1
F3A F Uani 0.2961(6) 0.5504(5) 0.4512(8) 0.425(11) 0.049(3) d DUP A 2
N4 N Uani 0.43935(15) 0.50068(10) 1.06233(19) 1.000 0.0171(9) d . . .
F4 F Uani 0.3204(4) 0.5570(4) 0.3057(5) 0.575(11) 0.069(3) d DUP A 1
F4A F Uani 0.3156(4) 0.5275(6) 0.3053(5) 0.425(11) 0.060(3) d DUP A 2
F5 F Uani 0.4254(4) 0.5266(4) 0.3221(5) 0.575(11) 0.052(3) d DUP A 1
F5A F Uani 0.4230(5) 0.5123(5) 0.3403(8) 0.425(11) 0.045(3) d DUP A 2
F6 F Uani 0.4066(4) 0.5116(3) 0.4688(5) 0.575(11) 0.057(2) d DUP A 1
F6A F Uani 0.4045(5) 0.5350(5) 0.4843(6) 0.425(11) 0.057(3) d DUP A 2
C1 C Uani 0.4275(2) 0.49044(15) 0.7803(2) 1.000 0.0191(11) d . . .
C2 C Uani 0.3599(2) 0.46322(16) 0.6633(3) 1.000 0.0290(12) d . . .
C3 C Uani 0.3200(2) 0.48467(16) 0.7243(3) 1.000 0.0287(14) d . . .
C4 C Uani 0.4790(2) 0.44132(15) 0.6464(3) 1.000 0.0279(11) d . . .
C5 C Uani 0.33511(18) 0.52820(14) 0.8738(2) 1.000 0.0219(11) d . . .
C6 C Uani 0.4330(2) 0.50250(13) 0.9690(2) 1.000 0.0166(11) d . . .
C7 C Uani 0.3319(2) 0.51287(15) 1.0416(3) 1.000 0.0243(12) d . . .
C8 C Uani 0.3784(2) 0.50707(14) 1.1073(3) 1.000 0.0243(11) d . . .
C9 C Uani 0.50000 0.50000 1.1169(4) 1.000 0.0233(16) d STP . .
C10 C Uani 0.5144(2) 0.38785(14) 0.9999(3) 1.000 0.0287(14) d . . .
C11 C Uani 0.5524(2) 0.37245(16) 0.8181(3) 1.000 0.0327(14) d . . .
C12 C Uani 0.41517(19) 0.38470(15) 0.8657(3) 1.000 0.0297(12) d . . .
N5 N Uani 0.4480(2) 0.38982(16) 0.2254(3) 1.000 0.0517(16) d . . .
C13 C Uani 0.4527(2) 0.39159(16) 0.3035(3) 1.000 0.0353(16) d . . .
C14 C Uani 0.4562(2) 0.39343(17) 0.4022(3) 1.000 0.0380(16) d . . .
H2 H Uiso 0.34650 0.44850 0.60660 1.000 0.0350 c RU . .
H3 H Uiso 0.27270 0.48810 0.72050 1.000 0.0340 c RU . .
H4A H Uiso 0.48160 0.45560 0.58430 1.000 0.0420 c RU . .
H4B H Uiso 0.47050 0.40450 0.64260 1.000 0.0420 c RU . .
H4C H Uiso 0.52150 0.44730 0.67850 1.000 0.0420 c RU . .
H5A H Uiso 0.28590 0.52360 0.87690 1.000 0.0260 c RU . .
H5B H Uiso 0.34440 0.56520 0.86700 1.000 0.0260 c RU . .
H7 H Uiso 0.28530 0.51810 1.05040 1.000 0.0290 c RU . .
H8 H Uiso 0.37110 0.50730 1.17180 1.000 0.0290 c RU . .
H9A H Uiso 0.50060 0.53060 1.15700 0.500 0.0280 c RUP . .
H9B H Uiso 0.49940 0.46940 1.15700 0.500 0.0280 c RUP . .
H10A H Uiso 0.51050 0.35050 0.99830 1.000 0.0430 c RU . .
H10B H Uiso 0.48210 0.40170 1.04400 1.000 0.0430 c RU . .
H10C H Uiso 0.55990 0.39740 1.01850 1.000 0.0430 c RU . .
H11A H Uiso 0.52790 0.34180 0.79900 1.000 0.0490 c RU . .
H11B H Uiso 0.59120 0.36250 0.85520 1.000 0.0490 c RU . .
H11C H Uiso 0.56770 0.39110 0.76360 1.000 0.0490 c RU . .
H12A H Uiso 0.40420 0.38700 0.80020 1.000 0.0440 c RU . .
H12B H Uiso 0.38110 0.40280 0.90150 1.000 0.0440 c RU . .
H12C H Uiso 0.41620 0.34870 0.88420 1.000 0.0440 c RU . .
H14A H Uiso 0.46490 0.42860 0.42190 1.000 0.0570 c RU . .
H14B H Uiso 0.49260 0.37120 0.42350 1.000 0.0570 c RU . .
H14C H Uiso 0.41370 0.38170 0.42820 1.000 0.0570 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.2689(8) . . yes
Fe1 C1 1.999(4) . . yes
Fe1 C6 1.930(3) . . yes
Fe1 P1 2.2689(8) . 2_665 yes
Fe1 C1 1.999(4) . 2_665 yes
Fe1 C6 1.930(3) . 2_665 yes
P1 C10 1.819(4) . . yes
P1 C11 1.835(4) . . yes
P1 C12 1.824(4) . . yes
P2 F5 1.632(8) . . yes
P2 F6 1.542(8) . . yes
P2 F1A 1.519(8) . . yes
P2 F1 1.597(6) . . yes
P2 F2 1.566(6) . . yes
P2 F3 1.533(9) . . yes
P2 F4 1.626(8) . . yes
P2 F6A 1.600(9) . . yes
P2 F3A 1.638(12) . . yes
P2 F4A 1.562(8) . . yes
P2 F2A 1.644(8) . . yes
P2 F5A 1.529(11) . . yes
N1 C2 1.381(5) . . yes
N1 C4 1.460(5) . . yes
N1 C1 1.377(4) . . yes
N2 C5 1.441(4) . . yes
N2 C1 1.373(5) . . yes
N2 C3 1.387(5) . . yes
N3 C5 1.453(4) . . yes
N3 C6 1.372(5) . . yes
N3 C7 1.387(5) . . yes
N4 C6 1.366(4) . . yes
N4 C8 1.391(5) . . yes
N4 C9 1.448(4) . . yes
C2 C3 1.318(6) . . no
C7 C8 1.341(6) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
C4 H4A 0.9800 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9B 0.9900 . . no
C9 H9A 0.9900 . . no
C10 H10A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11C 0.9800 . . no
C11 H11B 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C12 H12A 0.9800 . . no
N5 C13 1.142(6) . . yes
C13 C14 1.440(6) . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 C1 84.96(11) . . . yes
P1 Fe1 C6 87.50(10) . . . yes
P1 Fe1 P1 170.58(4) . . 2_665 yes
P1 Fe1 C1 101.50(12) . . 2_665 yes
P1 Fe1 C6 85.71(10) . . 2_665 yes
C1 Fe1 C6 89.56(14) . . . yes
P1 Fe1 C1 101.50(12) 2_665 . . yes
C1 Fe1 C1 94.47(14) . . 2_665 yes
C1 Fe1 C6 170.41(15) . . 2_665 yes
P1 Fe1 C6 85.71(10) 2_665 . . yes
C1 Fe1 C6 170.41(15) 2_665 . . yes
C6 Fe1 C6 87.81(15) . . 2_665 yes
P1 Fe1 C1 84.96(11) 2_665 . 2_665 yes
P1 Fe1 C6 87.50(10) 2_665 . 2_665 yes
C1 Fe1 C6 89.56(14) 2_665 . 2_665 yes
Fe1 P1 C10 116.02(13) . . . yes
Fe1 P1 C11 121.62(14) . . . yes
Fe1 P1 C12 115.01(13) . . . yes
C10 P1 C11 99.22(19) . . . yes
C10 P1 C12 99.60(19) . . . yes
C11 P1 C12 101.93(18) . . . yes
F4A P2 F6A 175.1(6) . . . yes
F5A P2 F6A 89.9(6) . . . yes
F5 P2 F6 88.0(4) . . . yes
F1 P2 F2 175.3(6) . . . yes
F1 P2 F3 91.2(5) . . . yes
F1 P2 F4 88.1(5) . . . yes
F1 P2 F5 88.7(5) . . . yes
F1 P2 F6 89.3(4) . . . yes
F2 P2 F3 91.7(5) . . . yes
F2 P2 F4 88.2(5) . . . yes
F2 P2 F5 88.3(5) . . . yes
F2 P2 F6 94.2(4) . . . yes
F3 P2 F4 90.4(5) . . . yes
F3 P2 F5 177.9(5) . . . yes
F3 P2 F6 94.1(5) . . . yes
F4 P2 F5 87.5(4) . . . yes
F4 P2 F6 174.9(4) . . . yes
F2A P2 F4A 87.8(7) . . . yes
F1A P2 F2A 174.8(7) . . . yes
F1A P2 F3A 89.8(7) . . . yes
F1A P2 F4A 94.1(8) . . . yes
F1A P2 F5A 94.4(7) . . . yes
F1A P2 F6A 89.8(7) . . . yes
F2A P2 F3A 85.3(6) . . . yes
F3A P2 F4A 88.9(5) . . . yes
F2A P2 F5A 90.4(6) . . . yes
F2A P2 F6A 88.1(6) . . . yes
F4A P2 F5A 92.8(5) . . . yes
F3A P2 F5A 175.4(7) . . . yes
F3A P2 F6A 88.2(5) . . . yes
C2 N1 C4 119.7(3) . . . yes
C1 N1 C2 112.1(3) . . . yes
C1 N1 C4 128.1(3) . . . yes
C1 N2 C5 125.0(3) . . . yes
C3 N2 C5 122.2(3) . . . yes
C1 N2 C3 112.9(3) . . . yes
C6 N3 C7 112.5(3) . . . yes
C5 N3 C6 123.4(3) . . . yes
C5 N3 C7 121.5(3) . . . yes
C6 N4 C8 112.5(3) . . . yes
C8 N4 C9 118.3(3) . . . yes
C6 N4 C9 128.6(3) . . . yes
Fe1 C1 N1 133.6(3) . . . yes
N1 C1 N2 101.2(3) . . . yes
Fe1 C1 N2 124.5(2) . . . yes
N1 C2 C3 107.7(4) . . . yes
N2 C3 C2 106.1(3) . . . yes
N2 C5 N3 111.2(3) . . . yes
Fe1 C6 N4 130.7(3) . . . yes
N3 C6 N4 102.1(3) . . . yes
Fe1 C6 N3 127.2(2) . . . yes
N3 C7 C8 106.5(3) . . . yes
N4 C8 C7 106.4(4) . . . yes
N4 C9 N4 113.4(4) . . 2_665 yes
N1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N2 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
H4B C4 H4C 109.00 . . . no
H4A C4 H4C 109.00 . . . no
N1 C4 H4A 110.00 . . . no
N1 C4 H4B 110.00 . . . no
N1 C4 H4C 109.00 . . . no
H4A C4 H4B 109.00 . . . no
N2 C5 H5A 109.00 . . . no
N3 C5 H5B 109.00 . . . no
N2 C5 H5B 109.00 . . . no
N3 C5 H5A 109.00 . . . no
H5A C5 H5B 108.00 . . . no
C8 C7 H7 127.00 . . . no
N3 C7 H7 127.00 . . . no
N4 C8 H8 127.00 . . . no
C7 C8 H8 127.00 . . . no
N4 C9 H9B 109.00 . . . no
N4 C9 H9A 109.00 . . . no
N4 C9 H9B 109.00 2_665 . . no
H9A C9 H9B 108.00 . . . no
N4 C9 H9A 109.00 2_665 . . no
P1 C10 H10B 110.00 . . . no
P1 C10 H10A 109.00 . . . no
H10A C10 H10C 110.00 . . . no
P1 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10B C10 H10C 110.00 . . . no
P1 C11 H11C 109.00 . . . no
P1 C11 H11A 109.00 . . . no
P1 C11 H11B 109.00 . . . no
H11B C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
P1 C12 H12A 110.00 . . . no
P1 C12 H12B 109.00 . . . no
P1 C12 H12C 110.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
N5 C13 C14 178.0(4) . . . yes
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 110.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 110.00 . . . no
H14B C14 H14C 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 P1 C10 -146.60(18) . . . . no
C1 Fe1 P1 C11 92.74(19) . . . . no
C1 Fe1 P1 C12 -30.97(19) . . . . no
C6 Fe1 P1 C10 -56.82(18) . . . . no
C6 Fe1 P1 C11 -177.47(19) . . . . no
C6 Fe1 P1 C12 58.81(19) . . . . no
C1 Fe1 P1 C10 119.85(18) 2_665 . . . no
C1 Fe1 P1 C11 -0.81(19) 2_665 . . . no
C1 Fe1 P1 C12 -124.53(19) 2_665 . . . no
C6 Fe1 P1 C10 31.17(18) 2_665 . . . no
C6 Fe1 P1 C11 -89.49(19) 2_665 . . . no
C6 Fe1 P1 C12 146.80(19) 2_665 . . . no
P1 Fe1 C1 N1 -62.7(4) . . . . no
P1 Fe1 C1 N2 105.2(3) . . . . no
C6 Fe1 C1 N1 -150.2(4) . . . . no
C6 Fe1 C1 N2 17.7(3) . . . . no
P1 Fe1 C1 N1 124.3(4) 2_665 . . . no
P1 Fe1 C1 N2 -67.8(3) 2_665 . . . no
C1 Fe1 C1 N1 38.5(4) 2_665 . . . no
C1 Fe1 C1 N2 -153.6(3) 2_665 . . . no
P1 Fe1 C6 N3 -100.7(3) . . . . no
P1 Fe1 C6 N4 83.5(3) . . . . no
C1 Fe1 C6 N3 -15.7(3) . . . . no
C1 Fe1 C6 N4 168.5(3) . . . . no
P1 Fe1 C6 N3 85.8(3) 2_665 . . . no
P1 Fe1 C6 N4 -90.0(3) 2_665 . . . no
C6 Fe1 C6 N3 173.5(3) 2_665 . . . no
C6 Fe1 C6 N4 -2.3(3) 2_665 . . . no
C2 N1 C1 Fe1 170.8(3) . . . . no
C2 N1 C1 N2 1.0(4) . . . . no
C4 N1 C1 Fe1 -4.9(6) . . . . no
C4 N1 C1 N2 -174.8(3) . . . . no
C1 N1 C2 C3 -1.1(5) . . . . no
C4 N1 C2 C3 175.1(3) . . . . no
C3 N2 C1 Fe1 -171.7(3) . . . . no
C3 N2 C1 N1 -0.5(4) . . . . no
C5 N2 C1 Fe1 10.3(5) . . . . no
C5 N2 C1 N1 -178.6(3) . . . . no
C1 N2 C3 C2 -0.1(5) . . . . no
C5 N2 C3 C2 178.1(3) . . . . no
C1 N2 C5 N3 -44.8(5) . . . . no
C3 N2 C5 N3 137.3(3) . . . . no
C6 N3 C5 N2 47.1(4) . . . . no
C7 N3 C5 N2 -152.9(3) . . . . no
C5 N3 C6 Fe1 -14.4(5) . . . . no
C5 N3 C6 N4 162.3(3) . . . . no
C7 N3 C6 Fe1 -176.0(3) . . . . no
C7 N3 C6 N4 0.7(4) . . . . no
C5 N3 C7 C8 -162.6(3) . . . . no
C6 N3 C7 C8 -0.6(4) . . . . no
C8 N4 C6 Fe1 176.0(3) . . . . no
C8 N4 C6 N3 -0.6(4) . . . . no
C9 N4 C6 Fe1 5.0(5) . . . . no
C9 N4 C6 N3 -171.6(2) . . . . no
C6 N4 C8 C7 0.3(4) . . . . no
C9 N4 C8 C7 172.3(3) . . . . no
C6 N4 C9 N4 -2.5(3) . . . 2_665 no
C8 N4 C9 N4 -173.0(2) . . . 2_665 no
N1 C2 C3 N2 0.7(5) . . . . no
N3 C7 C8 N4 0.2(4) . . . . no


#===END
####################################################################### 
# 
# 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_compound_16
_database_code_depnum_ccdc_archive 'CCDC 1401419'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H36 Fe N9 P, 2(F6 P), C2 H3 N'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C26 H39 F12 Fe N10 P3'
_chemical_formula_iupac          ?
_chemical_formula_weight         868.43
_chemical_compound_source        'see text'

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'
Fe Fe 0.3463 0.8444 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   12.5032(3)
_cell_length_b                   14.0746(4)
_cell_length_c                   20.8711(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.077(1)
_cell_angle_gamma                90
_cell_volume                     3672.84(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.1792
_cell_measurement_theta_max      25.2907

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.166
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.5085
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             S. Haslinger
scanspeed                           30 s per frame
dx                                  40 mm
2482 frames measured in 8 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            81868
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6760
# number of observed reflections (> n sig(I))
_reflns_number_gt                5322
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'


#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0319P)²+4.3094P] 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_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6760
_refine_ls_number_parameters     513
_refine_ls_number_restraints     48
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.063

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe Uani 0.88461(3) 0.22470(2) 0.36367(2) 1.000 0.0139(1) d . . .
P1 P Uani 0.83862(6) 0.19185(5) 0.26005(3) 1.000 0.0241(2) d . . .
P2 P Uani 0.36147(6) 0.23638(6) 0.24816(3) 1.000 0.0274(2) d . . .
P3 P Uani 0.41901(6) 0.26832(5) 0.51950(3) 1.000 0.0230(2) d . . .
F1 F Uani 0.33476(16) 0.29381(13) 0.18432(8) 1.000 0.0495(7) d . . .
N1 N Uani 0.79140(17) 0.41893(15) 0.39735(10) 1.000 0.0211(7) d . . .
N2 N Uani 0.67163(16) 0.31750(16) 0.37342(10) 1.000 0.0205(7) d . . .
F2 F Uani 0.39022(14) 0.17693(15) 0.31079(9) 1.000 0.0530(7) d . . .
N3 N Uani 0.66928(16) 0.15004(16) 0.38667(10) 1.000 0.0212(7) d . . .
F3 F Uani 0.4668(5) 0.1914(5) 0.21716(19) 0.771(16) 0.0583(15) d UP A 1
F3A F Uani 0.346(2) 0.1482(11) 0.2008(8) 0.229(16) 0.072(7) d UP A 2
F4 F Uani 0.2933(5) 0.1496(3) 0.2249(4) 0.771(16) 0.068(2) d UP A 1
N4 N Uani 0.78073(17) 0.05404(15) 0.42805(10) 1.000 0.0219(7) d . . .
F4A F Uani 0.2370(13) 0.230(2) 0.2623(11) 0.229(16) 0.080(8) d UP A 2
N5 N Uani 1.02326(17) 0.04224(15) 0.34430(10) 1.000 0.0202(7) d . . .
F5 F Uani 0.2616(4) 0.2802(5) 0.2823(2) 0.771(16) 0.0660(18) d UP A 1
F5A F Uani 0.372(4) 0.3343(14) 0.2817(9) 0.229(16) 0.127(11) d UP A 2
F6 F Uani 0.4341(3) 0.3212(3) 0.2740(2) 0.771(16) 0.0447(11) d UP A 1
N6 N Uani 1.10673(16) 0.16153(15) 0.38232(10) 1.000 0.0184(7) d . . .
F6A F Uani 0.4779(11) 0.248(2) 0.2225(10) 0.229(16) 0.079(7) d UP A 2
N7 N Uani 1.04547(16) 0.26692(15) 0.46194(10) 1.000 0.0180(6) d . . .
N8 N Uani 0.89290(16) 0.27410(15) 0.50716(9) 1.000 0.0173(6) d . . .
N9 N Uani 0.97577(17) 0.31781(15) 0.31955(10) 1.000 0.0208(7) d . . .
C1 C Uani 0.77985(19) 0.32774(18) 0.37617(11) 1.000 0.0175(8) d . . .
C2 C Uani 0.6930(2) 0.4618(2) 0.40805(13) 1.000 0.0278(9) d . . .
C3 C Uani 0.6182(2) 0.3986(2) 0.39303(13) 1.000 0.0286(9) d . . .
C4 C Uani 0.8907(2) 0.46893(19) 0.41275(13) 1.000 0.0261(9) d . . .
C5 C Uani 0.6215(2) 0.2302(2) 0.35381(13) 1.000 0.0246(9) d . . .
C6 C Uani 0.7772(2) 0.13737(18) 0.39515(11) 1.000 0.0180(8) d . . .
C7 C Uani 0.6099(2) 0.0765(2) 0.41219(14) 1.000 0.0332(10) d . . .
C8 C Uani 0.6794(2) 0.0157(2) 0.43762(15) 1.000 0.0334(10) d . . .
C9 C Uani 0.8765(2) 0.00328(19) 0.44888(13) 1.000 0.0265(9) d . . .
C10 C Uani 0.9104(2) -0.07110(19) 0.40024(14) 1.000 0.0297(9) d . . .
C11 C Uani 0.9381(2) -0.02675(19) 0.33577(13) 1.000 0.0255(9) d . . .
C12 C Uani 1.0075(2) 0.13427(18) 0.36196(11) 1.000 0.0174(8) d . . .
C13 C Uani 1.1288(2) 0.0142(2) 0.35335(13) 1.000 0.0254(9) d . . .
C14 C Uani 1.1811(2) 0.0889(2) 0.37715(13) 1.000 0.0244(9) d . . .
C15 C Uani 1.1287(2) 0.25059(18) 0.41453(13) 1.000 0.0229(9) d . . .
C16 C Uani 0.93947(19) 0.25544(17) 0.44949(12) 1.000 0.0157(8) d . . .
C17 C Uani 1.0641(2) 0.29463(18) 0.52451(12) 1.000 0.0231(8) d . . .
C18 C Uani 0.9684(2) 0.29924(19) 0.55271(12) 1.000 0.0235(8) d . . .
C19 C Uani 0.7784(2) 0.2699(2) 0.52205(12) 1.000 0.0239(8) d . . .
C20 C Uani 0.7865(3) 0.2933(2) 0.21481(13) 1.000 0.0370(10) d . . .
C21 C Uani 0.7413(2) 0.0989(2) 0.23711(14) 1.000 0.0396(11) d . . .
C22 C Uani 0.9522(2) 0.1562(2) 0.21083(13) 1.000 0.0352(10) d . . .
C23 C Uani 1.0205(2) 0.3700(2) 0.28758(14) 1.000 0.0297(9) d . . .
C24 C Uani 1.0775(3) 0.4366(3) 0.24602(18) 1.000 0.0527(12) d . . .
F7 F Uani 0.35927(19) 0.18079(14) 0.48730(10) 1.000 0.0666(8) d . . .
F8 F Uani 0.47696(15) 0.35713(13) 0.55072(8) 1.000 0.0451(6) d . . .
F9 F Uani 0.38095(15) 0.33330(13) 0.46117(8) 1.000 0.0449(6) d . . .
F10 F Uani 0.45439(14) 0.20257(13) 0.57754(8) 1.000 0.0385(6) d . . .
F11 F Uani 0.31302(14) 0.29623(16) 0.55768(10) 1.000 0.0582(8) d . . .
F12 F Uani 0.52583(16) 0.24390(16) 0.48277(9) 1.000 0.0599(8) d . . .
N10 N Uani 0.1566(2) 0.4835(2) 0.41784(15) 1.000 0.0482(10) d . . .
C25 C Uani 0.2378(2) 0.4991(2) 0.39701(15) 1.000 0.0310(10) d . . .
C26 C Uani 0.3422(2) 0.5188(3) 0.36963(18) 1.000 0.0465(11) d . . .
H2 H Uiso 0.68140 0.52460 0.42320 1.000 0.0330 c RU . .
H3 H Uiso 0.54290 0.40730 0.39530 1.000 0.0340 c RU . .
H4A H Uiso 0.88330 0.50070 0.45430 1.000 0.0390 c RU . .
H4B H Uiso 0.90550 0.51630 0.37950 1.000 0.0390 c RU . .
H4C H Uiso 0.94970 0.42330 0.41480 1.000 0.0390 c RU . .
H5A H Uiso 0.62970 0.22200 0.30700 1.000 0.0300 c RU . .
H5B H Uiso 0.54410 0.23280 0.36360 1.000 0.0300 c RU . .
H7 H Uiso 0.53430 0.07050 0.41170 1.000 0.0400 c RU . .
H8 H Uiso 0.66310 -0.04260 0.45830 1.000 0.0400 c RU . .
H9A H Uiso 0.86220 -0.02800 0.49050 1.000 0.0320 c RU . .
H9B H Uiso 0.93550 0.04930 0.45520 1.000 0.0320 c RU . .
H10A H Uiso 0.85170 -0.11750 0.39440 1.000 0.0360 c RU . .
H10B H Uiso 0.97350 -0.10580 0.41680 1.000 0.0360 c RU . .
H11A H Uiso 0.96130 -0.07680 0.30550 1.000 0.0310 c RU . .
H11B H Uiso 0.87410 0.00480 0.31760 1.000 0.0310 c RU . .
H13 H Uiso 1.15810 -0.04650 0.34430 1.000 0.0300 c RU . .
H14 H Uiso 1.25470 0.09170 0.38840 1.000 0.0290 c RU . .
H15A H Uiso 1.12970 0.30320 0.38310 1.000 0.0280 c RU . .
H15B H Uiso 1.19950 0.24780 0.43580 1.000 0.0280 c RU . .
H17 H Uiso 1.13150 0.30780 0.54360 1.000 0.0280 c RU . .
H18 H Uiso 0.95470 0.31650 0.59590 1.000 0.0280 c RU . .
H19A H Uiso 0.74730 0.21270 0.50290 1.000 0.0360 c RU . .
H19B H Uiso 0.74270 0.32630 0.50460 1.000 0.0360 c RU . .
H19C H Uiso 0.76870 0.26810 0.56860 1.000 0.0360 c RU . .
H20A H Uiso 0.78020 0.27610 0.16950 1.000 0.0550 c RU . .
H20B H Uiso 0.83550 0.34730 0.21930 1.000 0.0550 c RU . .
H20C H Uiso 0.71600 0.31080 0.23140 1.000 0.0550 c RU . .
H21A H Uiso 0.69020 0.12500 0.20610 1.000 0.0590 c RU . .
H21B H Uiso 0.70280 0.07720 0.27530 1.000 0.0590 c RU . .
H21C H Uiso 0.77930 0.04510 0.21780 1.000 0.0590 c RU . .
H22A H Uiso 0.93050 0.15450 0.16570 1.000 0.0530 c RU . .
H22B H Uiso 0.97660 0.09300 0.22400 1.000 0.0530 c RU . .
H22C H Uiso 1.01050 0.20210 0.21630 1.000 0.0530 c RU . .
H24A H Uiso 1.07840 0.49960 0.26600 1.000 0.0790 c RU . .
H24B H Uiso 1.04110 0.44040 0.20450 1.000 0.0790 c RU . .
H24C H Uiso 1.15100 0.41450 0.23970 1.000 0.0790 c RU . .
H26A H Uiso 0.39320 0.53260 0.40410 1.000 0.0700 c RU . .
H26B H Uiso 0.33700 0.57380 0.34100 1.000 0.0700 c RU . .
H26C H Uiso 0.36670 0.46340 0.34540 1.000 0.0700 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.2843(8) . . yes
Fe1 N9 1.967(2) . . yes
Fe1 C1 1.972(2) . . yes
Fe1 C6 1.936(3) . . yes
Fe1 C12 1.996(3) . . yes
Fe1 C16 1.965(3) . . yes
P1 C20 1.831(3) . . yes
P1 C21 1.849(3) . . yes
P1 C22 1.824(3) . . yes
P2 F3 1.599(6) . . yes
P2 F4 1.566(5) . . yes
P2 F5 1.565(5) . . yes
P2 F6 1.594(4) . . yes
P2 F3A 1.598(16) . . yes
P2 F1 1.5934(19) . . yes
P2 F2 1.593(2) . . yes
P2 F6A 1.560(15) . . yes
P2 F4A 1.587(17) . . yes
P2 F5A 1.55(2) . . yes
P3 F8 1.5845(19) . . yes
P3 F11 1.596(2) . . yes
P3 F9 1.5948(19) . . yes
P3 F10 1.5868(19) . . yes
P3 F7 1.589(2) . . yes
P3 F12 1.579(2) . . yes
N1 C1 1.365(3) . . yes
N1 C2 1.389(3) . . yes
N1 C4 1.463(3) . . yes
N2 C1 1.362(3) . . yes
N2 C3 1.385(3) . . yes
N2 C5 1.439(4) . . yes
N3 C6 1.372(3) . . yes
N3 C5 1.449(3) . . yes
N3 C7 1.381(3) . . yes
N4 C9 1.460(3) . . yes
N4 C6 1.360(3) . . yes
N4 C8 1.392(3) . . yes
N5 C13 1.390(3) . . yes
N5 C11 1.452(3) . . yes
N5 C12 1.361(3) . . yes
N6 C15 1.449(3) . . yes
N6 C12 1.366(3) . . yes
N6 C14 1.386(3) . . yes
N7 C17 1.382(3) . . yes
N7 C15 1.455(3) . . yes
N7 C16 1.360(3) . . yes
N8 C18 1.385(3) . . yes
N8 C19 1.467(3) . . yes
N8 C16 1.363(3) . . yes
N9 C23 1.140(3) . . yes
C2 C3 1.328(4) . . no
C7 C8 1.330(4) . . no
C9 C10 1.519(4) . . no
C10 C11 1.524(4) . . no
C13 C14 1.334(4) . . no
C17 C18 1.336(4) . . no
C23 C24 1.463(5) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
C4 H4A 0.9800 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15A 0.9900 . . no
C15 H15B 0.9900 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19A 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C22 H22A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C24 H24A 0.9800 . . no
N10 C25 1.127(4) . . yes
C25 C26 1.452(4) . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 N9 80.61(7) . . . yes
P1 Fe1 C1 96.18(7) . . . yes
P1 Fe1 C6 91.09(7) . . . yes
P1 Fe1 C12 92.68(7) . . . yes
P1 Fe1 C16 173.98(8) . . . yes
N9 Fe1 C1 87.56(9) . . . yes
N9 Fe1 C6 169.97(10) . . . yes
N9 Fe1 C12 88.27(10) . . . yes
N9 Fe1 C16 94.49(9) . . . yes
C1 Fe1 C6 87.76(10) . . . yes
C1 Fe1 C12 169.46(10) . . . yes
C1 Fe1 C16 87.05(10) . . . yes
C6 Fe1 C12 97.79(10) . . . yes
C6 Fe1 C16 94.12(10) . . . yes
C12 Fe1 C16 83.62(10) . . . yes
Fe1 P1 C20 114.79(9) . . . yes
Fe1 P1 C21 123.57(10) . . . yes
Fe1 P1 C22 113.18(9) . . . yes
C20 P1 C21 100.63(14) . . . yes
C20 P1 C22 101.59(14) . . . yes
C21 P1 C22 99.91(12) . . . yes
F2 P2 F4A 92.2(9) . . . yes
F1 P2 F2 178.35(11) . . . yes
F1 P2 F3 91.97(19) . . . yes
F1 P2 F4 91.3(3) . . . yes
F1 P2 F5 90.8(2) . . . yes
F1 P2 F6 91.24(17) . . . yes
F1 P2 F3A 81.5(6) . . . yes
F1 P2 F4A 88.8(9) . . . yes
F1 P2 F5A 86.8(8) . . . yes
F1 P2 F6A 81.6(8) . . . yes
F2 P2 F3 86.50(19) . . . yes
F2 P2 F4 88.1(3) . . . yes
F2 P2 F5 90.7(2) . . . yes
F2 P2 F6 89.31(17) . . . yes
F2 P2 F3A 97.3(6) . . . yes
F4 P2 F6 177.2(3) . . . yes
F2 P2 F5A 94.4(8) . . . yes
F2 P2 F6A 97.3(8) . . . yes
F3 P2 F4 90.8(3) . . . yes
F3 P2 F5 176.7(2) . . . yes
F3 P2 F6 88.0(3) . . . yes
F4 P2 F5 90.8(3) . . . yes
F5A P2 F6A 89(2) . . . yes
F5 P2 F6 90.3(3) . . . yes
F3A P2 F4A 87.3(13) . . . yes
F3A P2 F5A 168.3(9) . . . yes
F3A P2 F6A 88.9(13) . . . yes
F4A P2 F5A 93(2) . . . yes
F4A P2 F6A 170.2(12) . . . yes
F7 P3 F9 88.98(10) . . . yes
F7 P3 F8 178.74(11) . . . yes
F8 P3 F12 89.13(11) . . . yes
F7 P3 F10 90.07(10) . . . yes
F7 P3 F11 90.68(12) . . . yes
F7 P3 F12 91.34(12) . . . yes
F8 P3 F9 89.85(10) . . . yes
F8 P3 F10 91.10(10) . . . yes
F8 P3 F11 88.86(11) . . . yes
F9 P3 F12 90.34(10) . . . yes
F9 P3 F10 178.75(11) . . . yes
F9 P3 F11 89.59(11) . . . yes
F11 P3 F12 177.98(12) . . . yes
F10 P3 F11 89.61(10) . . . yes
F10 P3 F12 90.49(10) . . . yes
C1 N1 C2 111.6(2) . . . yes
C2 N1 C4 120.5(2) . . . yes
C1 N1 C4 127.8(2) . . . yes
C1 N2 C5 122.3(2) . . . yes
C1 N2 C3 112.3(2) . . . yes
C3 N2 C5 125.3(2) . . . yes
C5 N3 C7 123.0(2) . . . yes
C5 N3 C6 124.5(2) . . . yes
C6 N3 C7 112.5(2) . . . yes
C8 N4 C9 120.9(2) . . . yes
C6 N4 C9 126.8(2) . . . yes
C6 N4 C8 112.2(2) . . . yes
C11 N5 C13 121.5(2) . . . yes
C12 N5 C13 111.8(2) . . . yes
C11 N5 C12 124.3(2) . . . yes
C12 N6 C14 112.2(2) . . . yes
C12 N6 C15 124.0(2) . . . yes
C14 N6 C15 123.2(2) . . . yes
C16 N7 C17 112.2(2) . . . yes
C15 N7 C16 123.3(2) . . . yes
C15 N7 C17 124.6(2) . . . yes
C16 N8 C18 111.3(2) . . . yes
C16 N8 C19 126.7(2) . . . yes
C18 N8 C19 122.0(2) . . . yes
Fe1 N9 C23 171.5(2) . . . yes
N1 C1 N2 102.6(2) . . . yes
Fe1 C1 N1 131.64(18) . . . yes
Fe1 C1 N2 125.22(19) . . . yes
N1 C2 C3 107.2(2) . . . yes
N2 C3 C2 106.4(2) . . . yes
N2 C5 N3 110.6(2) . . . yes
Fe1 C6 N3 123.79(18) . . . yes
N3 C6 N4 102.0(2) . . . yes
Fe1 C6 N4 134.18(19) . . . yes
N3 C7 C8 106.6(2) . . . yes
N4 C8 C7 106.7(2) . . . yes
N4 C9 C10 111.6(2) . . . yes
C9 C10 C11 111.8(2) . . . no
N5 C11 C10 109.5(2) . . . yes
N5 C12 N6 102.7(2) . . . yes
Fe1 C12 N5 136.35(19) . . . yes
Fe1 C12 N6 120.96(18) . . . yes
N5 C13 C14 107.0(2) . . . yes
N6 C14 C13 106.4(2) . . . yes
N6 C15 N7 108.5(2) . . . yes
Fe1 C16 N7 122.63(18) . . . yes
N7 C16 N8 103.0(2) . . . yes
Fe1 C16 N8 134.27(18) . . . yes
N7 C17 C18 106.3(2) . . . yes
N8 C18 C17 107.2(2) . . . yes
N9 C23 C24 179.5(3) . . . yes
N1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
C2 C3 H3 127.00 . . . no
N2 C3 H3 127.00 . . . no
N1 C4 H4B 109.00 . . . no
N1 C4 H4A 109.00 . . . no
H4A C4 H4B 110.00 . . . no
H4A C4 H4C 109.00 . . . no
N1 C4 H4C 109.00 . . . no
H4B C4 H4C 110.00 . . . no
N3 C5 H5A 109.00 . . . no
N3 C5 H5B 109.00 . . . no
N2 C5 H5A 110.00 . . . no
N2 C5 H5B 110.00 . . . no
H5A C5 H5B 108.00 . . . no
C8 C7 H7 127.00 . . . no
N3 C7 H7 127.00 . . . no
N4 C8 H8 127.00 . . . no
C7 C8 H8 127.00 . . . no
N4 C9 H9A 109.00 . . . no
N4 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
C10 C9 H9A 109.00 . . . no
C10 C9 H9B 109.00 . . . no
C11 C10 H10A 109.00 . . . no
C11 C10 H10B 109.00 . . . no
H10A C10 H10B 108.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
N5 C11 H11A 110.00 . . . no
N5 C11 H11B 110.00 . . . no
C10 C11 H11A 110.00 . . . no
C10 C11 H11B 110.00 . . . no
H11A C11 H11B 108.00 . . . no
C14 C13 H13 126.00 . . . no
N5 C13 H13 127.00 . . . no
N6 C14 H14 127.00 . . . no
C13 C14 H14 127.00 . . . no
N6 C15 H15A 110.00 . . . no
N6 C15 H15B 110.00 . . . no
H15A C15 H15B 108.00 . . . no
N7 C15 H15B 110.00 . . . no
N7 C15 H15A 110.00 . . . no
C18 C17 H17 127.00 . . . no
N7 C17 H17 127.00 . . . no
N8 C18 H18 126.00 . . . no
C17 C18 H18 126.00 . . . no
N8 C19 H19B 109.00 . . . no
H19A C19 H19C 110.00 . . . no
N8 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
N8 C19 H19A 110.00 . . . no
H19B C19 H19C 109.00 . . . no
H20B C20 H20C 110.00 . . . no
P1 C20 H20A 109.00 . . . no
P1 C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
P1 C20 H20C 109.00 . . . no
P1 C21 H21C 109.00 . . . no
P1 C21 H21B 109.00 . . . no
P1 C21 H21A 110.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
P1 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
P1 C22 H22A 109.00 . . . no
P1 C22 H22B 110.00 . . . no
H22B C22 H22C 110.00 . . . no
H22A C22 H22C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
H24A C24 H24C 110.00 . . . no
C23 C24 H24A 109.00 . . . no
C23 C24 H24B 109.00 . . . no
C23 C24 H24C 110.00 . . . no
H24A C24 H24B 109.00 . . . no
N10 C25 C26 179.5(4) . . . yes
C25 C26 H26A 109.00 . . . no
C25 C26 H26B 109.00 . . . no
C25 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 110.00 . . . no

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
N9 Fe1 P1 C20 -57.10(14) . . . . no
N9 Fe1 P1 C21 179.50(12) . . . . no
N9 Fe1 P1 C22 58.91(12) . . . . no
C1 Fe1 P1 C20 29.39(15) . . . . no
C1 Fe1 P1 C21 -94.02(13) . . . . no
C1 Fe1 P1 C22 145.39(12) . . . . no
C6 Fe1 P1 C20 117.24(15) . . . . no
C6 Fe1 P1 C21 -6.16(13) . . . . no
C6 Fe1 P1 C22 -126.75(13) . . . . no
C12 Fe1 P1 C20 -144.90(15) . . . . no
C12 Fe1 P1 C21 91.70(13) . . . . no
C12 Fe1 P1 C22 -28.89(12) . . . . no
P1 Fe1 C1 N1 -127.4(2) . . . . no
P1 Fe1 C1 N2 62.7(2) . . . . no
N9 Fe1 C1 N1 -47.2(2) . . . . no
N9 Fe1 C1 N2 143.0(2) . . . . no
C6 Fe1 C1 N1 141.7(2) . . . . no
C6 Fe1 C1 N2 -28.1(2) . . . . no
C16 Fe1 C1 N1 47.5(2) . . . . no
C16 Fe1 C1 N2 -122.4(2) . . . . no
P1 Fe1 C6 N3 -64.9(2) . . . . no
P1 Fe1 C6 N4 114.6(2) . . . . no
C1 Fe1 C6 N3 31.3(2) . . . . no
C1 Fe1 C6 N4 -149.3(3) . . . . no
C12 Fe1 C6 N3 -157.8(2) . . . . no
C12 Fe1 C6 N4 21.7(3) . . . . no
C16 Fe1 C6 N3 118.1(2) . . . . no
C16 Fe1 C6 N4 -62.4(3) . . . . no
P1 Fe1 C12 N5 -49.6(3) . . . . no
P1 Fe1 C12 N6 130.36(18) . . . . no
N9 Fe1 C12 N5 -130.2(3) . . . . no
N9 Fe1 C12 N6 49.84(19) . . . . no
C6 Fe1 C12 N5 41.8(3) . . . . no
C6 Fe1 C12 N6 -138.18(19) . . . . no
C16 Fe1 C12 N5 135.1(3) . . . . no
C16 Fe1 C12 N6 -44.87(19) . . . . no
N9 Fe1 C16 N7 -44.7(2) . . . . no
N9 Fe1 C16 N8 132.1(2) . . . . no
C1 Fe1 C16 N7 -132.0(2) . . . . no
C1 Fe1 C16 N8 44.8(3) . . . . no
C6 Fe1 C16 N7 140.5(2) . . . . no
C6 Fe1 C16 N8 -42.7(3) . . . . no
C12 Fe1 C16 N7 43.1(2) . . . . no
C12 Fe1 C16 N8 -140.1(3) . . . . no
C2 N1 C1 Fe1 -170.54(19) . . . . no
C2 N1 C1 N2 1.0(3) . . . . no
C4 N1 C1 Fe1 5.1(4) . . . . no
C4 N1 C1 N2 176.6(2) . . . . no
C1 N1 C2 C3 -0.7(3) . . . . no
C4 N1 C2 C3 -176.7(2) . . . . no
C3 N2 C1 Fe1 171.36(18) . . . . no
C3 N2 C1 N1 -0.9(3) . . . . no
C5 N2 C1 Fe1 -7.0(3) . . . . no
C5 N2 C1 N1 -179.3(2) . . . . no
C1 N2 C3 C2 0.5(3) . . . . no
C5 N2 C3 C2 178.8(2) . . . . no
C1 N2 C5 N3 47.5(3) . . . . no
C3 N2 C5 N3 -130.7(2) . . . . no
C6 N3 C5 N2 -44.2(3) . . . . no
C7 N3 C5 N2 136.9(2) . . . . no
C5 N3 C6 Fe1 -0.6(3) . . . . no
C5 N3 C6 N4 179.8(2) . . . . no
C7 N3 C6 Fe1 178.41(19) . . . . no
C7 N3 C6 N4 -1.2(3) . . . . no
C5 N3 C7 C8 179.2(2) . . . . no
C6 N3 C7 C8 0.2(3) . . . . no
C8 N4 C6 Fe1 -177.8(2) . . . . no
C8 N4 C6 N3 1.8(3) . . . . no
C9 N4 C6 Fe1 -1.5(4) . . . . no
C9 N4 C6 N3 178.0(2) . . . . no
C6 N4 C8 C7 -1.8(3) . . . . no
C9 N4 C8 C7 -178.3(2) . . . . no
C6 N4 C9 C10 -93.5(3) . . . . no
C8 N4 C9 C10 82.4(3) . . . . no
C12 N5 C11 C10 -84.8(3) . . . . no
C13 N5 C11 C10 76.1(3) . . . . no
C11 N5 C12 Fe1 -17.7(4) . . . . no
C11 N5 C12 N6 162.3(2) . . . . no
C13 N5 C12 Fe1 179.8(2) . . . . no
C13 N5 C12 N6 -0.2(3) . . . . no
C11 N5 C13 C14 -162.9(2) . . . . no
C12 N5 C13 C14 0.1(3) . . . . no
C14 N6 C12 Fe1 -179.78(17) . . . . no
C14 N6 C12 N5 0.2(3) . . . . no
C15 N6 C12 Fe1 9.0(3) . . . . no
C15 N6 C12 N5 -171.0(2) . . . . no
C12 N6 C14 C13 -0.2(3) . . . . no
C15 N6 C14 C13 171.2(2) . . . . no
C12 N6 C15 N7 43.4(3) . . . . no
C14 N6 C15 N7 -126.9(2) . . . . no
C16 N7 C15 N6 -46.1(3) . . . . no
C17 N7 C15 N6 133.2(2) . . . . no
C15 N7 C16 Fe1 -4.8(3) . . . . no
C15 N7 C16 N8 177.5(2) . . . . no
C17 N7 C16 Fe1 175.80(17) . . . . no
C17 N7 C16 N8 -1.8(3) . . . . no
C15 N7 C17 C18 -178.3(2) . . . . no
C16 N7 C17 C18 1.1(3) . . . . no
C18 N8 C16 Fe1 -175.3(2) . . . . no
C18 N8 C16 N7 1.9(3) . . . . no
C19 N8 C16 Fe1 4.4(4) . . . . no
C19 N8 C16 N7 -178.4(2) . . . . no
C16 N8 C18 C17 -1.4(3) . . . . no
C19 N8 C18 C17 178.9(2) . . . . no
N1 C2 C3 N2 0.2(3) . . . . no
N3 C7 C8 N4 0.9(3) . . . . no
N4 C9 C10 C11 61.4(3) . . . . no
C9 C10 C11 N5 58.2(3) . . . . no
N5 C13 C14 N6 0.0(3) . . . . no
N7 C17 C18 N8 0.2(3) . . . . no



#===END
