# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 
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data_mo_HJCAt4_0m
_database_code_depnum_ccdc_archive 'CCDC 1522634'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2017-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H29 Cl F6 N7 O P Ru'
_chemical_formula_weight         749.06
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_space_group_IT_number           2
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.8526(10)
_cell_length_b                   12.5701(14)
_cell_length_c                   16.1322(19)
_cell_angle_alpha                75.184(4)
_cell_angle_beta                 79.085(4)
_cell_angle_gamma                77.741(4)
_cell_volume                     1488.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3051
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      25.09

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.744
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            18296
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.701
_diffrn_reflns_theta_max         25.968
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             5655
_reflns_number_gt                4326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)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_extinction_coef       .
_refine_ls_number_reflns         5655
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.72193(5) 0.72875(3) 0.78295(2) 0.02006(13) Uani 1 1 d . . . . .
Cl Cl 0.88042(16) 0.64116(10) 0.90383(8) 0.0299(3) Uani 1 1 d . . . . .
C1 C 0.7275(7) 0.4664(4) 0.7149(3) 0.0309(11) Uani 1 1 d . . . . .
H1A H 0.8431 0.4835 0.7158 0.046 Uiso 1 1 calc R U . . .
H1B H 0.6878 0.5042 0.6590 0.046 Uiso 1 1 calc R U . . .
H1C H 0.7362 0.3856 0.7232 0.046 Uiso 1 1 calc R U . . .
N1 N 0.6089(5) 0.8224(3) 0.6705(2) 0.0216(8) Uani 1 1 d . . . . .
N2 N 0.9277(5) 0.6852(3) 0.6904(3) 0.0242(9) Uani 1 1 d . . . . .
C3 C 0.4695(6) 0.4487(4) 0.8328(3) 0.0284(11) Uani 1 1 d . . . . .
H3 H 0.4470 0.3801 0.8265 0.034 Uiso 1 1 calc R U . . .
N3 N 0.8354(5) 0.8758(3) 0.7606(2) 0.0229(8) Uani 1 1 d . . . . .
C4 C 0.3792(6) 0.5067(4) 0.8900(3) 0.0275(11) Uani 1 1 d . . . . .
H4 H 0.2802 0.4885 0.9314 0.033 Uiso 1 1 calc R U . . .
N4 N 0.5120(5) 0.7722(3) 0.8684(2) 0.0218(8) Uani 1 1 d . . . . .
N5 N 0.4775(5) 0.8799(3) 0.8822(2) 0.0238(9) Uani 1 1 d . . . . .
C6 C 0.5993(6) 0.6007(4) 0.8096(3) 0.0228(10) Uani 1 1 d . . . . .
N6 N 0.4591(5) 0.6001(3) 0.8772(2) 0.0213(8) Uani 1 1 d . . . . .
C7 C 0.4135(6) 0.6977(3) 0.9112(3) 0.0206(9) Uani 1 1 d . . . . .
N7 N 0.6022(5) 0.5049(3) 0.7839(2) 0.0232(8) Uani 1 1 d . . . . .
C8 C 0.2788(6) 0.7156(4) 0.9809(3) 0.0227(10) Uani 1 1 d . . . . .
C9 C 0.1838(6) 0.6355(4) 1.0382(3) 0.0285(11) Uani 1 1 d . . . . .
H9 H 0.2063 0.5609 1.0309 0.034 Uiso 1 1 calc R U . . .
C10 C 0.0597(7) 0.6651(4) 1.1040(3) 0.0322(12) Uani 1 1 d . . . . .
H10 H -0.0034 0.6105 1.1416 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0236(7) 0.7734(4) 1.1172(3) 0.0361(13) Uani 1 1 d . . . . .
H11 H -0.0641 0.7922 1.1630 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1145(7) 0.8525(4) 1.0643(3) 0.0332(12) Uani 1 1 d . . . . .
H12 H 0.0906 0.9263 1.0734 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2429(6) 0.8247(4) 0.9968(3) 0.0248(10) Uani 1 1 d . . . . .
C14 C 0.3477(6) 0.9023(4) 0.9416(3) 0.0246(10) Uani 1 1 d . . . . .
C18 C 0.4172(7) 1.0855(4) 0.9019(3) 0.0363(12) Uani 1 1 d . . . . .
H18A H 0.3811 1.1568 0.9199 0.054 Uiso 1 1 calc R U . . .
H18B H 0.4043 1.0973 0.8408 0.054 Uiso 1 1 calc R U . . .
H18C H 0.5405 1.0558 0.9095 0.054 Uiso 1 1 calc R U . . .
C20 C 1.0896(6) 0.6268(4) 0.7056(3) 0.0272(11) Uani 1 1 d . . . . .
H20 H 1.1131 0.6007 0.7637 0.033 Uiso 1 1 calc R U . . .
C21 C 1.2205(7) 0.6044(4) 0.6397(4) 0.0329(12) Uani 1 1 d . . . . .
H21 H 1.3310 0.5610 0.6525 0.039 Uiso 1 1 calc R U . . .
C22 C 1.1915(7) 0.6444(4) 0.5557(4) 0.0365(13) Uani 1 1 d . . . . .
H22 H 1.2812 0.6294 0.5095 0.044 Uiso 1 1 calc R U . . .
C23 C 1.0285(7) 0.7075(4) 0.5388(3) 0.0328(12) Uani 1 1 d . . . . .
H23 H 1.0063 0.7385 0.4808 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8989(6) 0.7247(4) 0.6079(3) 0.0241(10) Uani 1 1 d . . . . .
C25 C 0.7133(7) 0.7784(4) 0.5942(3) 0.0322(12) Uani 1 1 d . . . . .
H25A H 0.6531 0.7230 0.5829 0.039 Uiso 1 1 calc R U . . .
H25B H 0.7161 0.8408 0.5424 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4204(6) 0.8157(4) 0.6758(3) 0.0258(10) Uani 1 1 d . . . . .
H27A H 0.3557 0.8377 0.7295 0.031 Uiso 1 1 calc R U . . .
H27B H 0.4112 0.7368 0.6812 0.031 Uiso 1 1 calc R U . . .
C28 C 0.3286(6) 0.8875(4) 0.5996(3) 0.0315(11) Uani 1 1 d . . . . .
H28A H 0.2062 0.8760 0.6088 0.047 Uiso 1 1 calc R U . . .
H28B H 0.3899 0.8662 0.5459 0.047 Uiso 1 1 calc R U . . .
H28C H 0.3308 0.9665 0.5951 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6214(6) 0.9424(4) 0.6617(3) 0.0281(11) Uani 1 1 d . . . . .
H29A H 0.5130 0.9784 0.6933 0.034 Uiso 1 1 calc R U . . .
H29B H 0.6268 0.9809 0.5997 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7780(6) 0.9583(4) 0.6953(3) 0.0265(11) Uani 1 1 d . . . . .
C31 C 0.8461(7) 1.0553(4) 0.6652(4) 0.0350(12) Uani 1 1 d . . . . .
H31 H 0.8039 1.1109 0.6181 0.042 Uiso 1 1 calc R U . . .
C32 C 0.9784(7) 1.0703(4) 0.7055(4) 0.0352(12) Uani 1 1 d . . . . .
H32 H 1.0281 1.1366 0.6865 0.042 Uiso 1 1 calc R U . . .
C33 C 1.0359(7) 0.9870(4) 0.7736(3) 0.0322(12) Uani 1 1 d . . . . .
H33 H 1.1249 0.9959 0.8026 0.039 Uiso 1 1 calc R U . . .
C34 C 0.9635(6) 0.8907(4) 0.7993(3) 0.0256(10) Uani 1 1 d . . . . .
H34 H 1.0053 0.8333 0.8456 0.031 Uiso 1 1 calc R U . . .
O O 0.3078(5) 1.0071(3) 0.9542(2) 0.0329(8) Uani 1 1 d . . . . .
P1 P 0.62485(18) 0.72229(11) 0.35467(9) 0.0310(3) Uani 1 1 d . . . . .
F1 F 0.5587(5) 0.6104(2) 0.4060(2) 0.0709(13) Uani 1 1 d . . . . .
F2 F 0.7831(6) 0.6968(4) 0.4062(2) 0.0751(12) Uani 1 1 d . . . . .
F3 F 0.6825(4) 0.8366(2) 0.2994(2) 0.0461(8) Uani 1 1 d . . . . .
F4 F 0.4638(4) 0.7502(3) 0.2993(2) 0.0571(9) Uani 1 1 d . . . . .
F5 F 0.5004(5) 0.7868(2) 0.42351(19) 0.0476(9) Uani 1 1 d . . . . .
F6 F 0.7449(4) 0.6587(3) 0.2843(2) 0.0506(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru C6 1.962(4) . ?
Ru N4 2.014(4) . ?
Ru N2 2.066(4) . ?
Ru N1 2.130(4) . ?
Ru N3 2.139(4) . ?
Ru Cl 2.4088(12) . ?
C1 N7 1.449(6) . ?
N1 C27 1.485(6) . ?
N1 C29 1.501(6) . ?
N1 C25 1.505(5) . ?
N2 C24 1.342(6) . ?
N2 C20 1.358(6) . ?
C3 C4 1.328(6) . ?
C3 N7 1.387(6) . ?
N3 C30 1.346(6) . ?
N3 C34 1.347(6) . ?
C4 N6 1.397(6) . ?
N4 C7 1.313(6) . ?
N4 N5 1.390(5) . ?
N5 C14 1.298(6) . ?
C6 N7 1.364(5) . ?
C6 N6 1.396(6) . ?
N6 C7 1.420(5) . ?
C7 C8 1.420(6) . ?
C8 C9 1.417(6) . ?
C8 C13 1.419(6) . ?
C9 C10 1.367(6) . ?
C10 C11 1.393(7) . ?
C11 C12 1.365(7) . ?
C12 C13 1.398(6) . ?
C13 C14 1.429(7) . ?
C14 O 1.346(5) . ?
C18 O 1.443(6) . ?
C20 C21 1.372(7) . ?
C21 C22 1.364(7) . ?
C22 C23 1.390(7) . ?
C23 C24 1.388(6) . ?
C24 C25 1.502(7) . ?
C27 C28 1.530(6) . ?
C29 C30 1.503(6) . ?
C30 C31 1.373(7) . ?
C31 C32 1.393(7) . ?
C32 C33 1.380(7) . ?
C33 C34 1.382(7) . ?
P1 F2 1.558(4) . ?
P1 F1 1.576(3) . ?
P1 F3 1.592(3) . ?
P1 F6 1.598(3) . ?
P1 F5 1.600(3) . ?
P1 F4 1.613(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Ru N4 77.44(16) . . ?
C6 Ru N2 101.35(16) . . ?
N4 Ru N2 176.80(15) . . ?
C6 Ru N1 98.55(16) . . ?
N4 Ru N1 95.54(14) . . ?
N2 Ru N1 81.68(15) . . ?
C6 Ru N3 174.78(16) . . ?
N4 Ru N3 97.38(14) . . ?
N2 Ru N3 83.78(13) . . ?
N1 Ru N3 81.15(14) . . ?
C6 Ru Cl 89.60(13) . . ?
N4 Ru Cl 88.04(11) . . ?
N2 Ru Cl 94.92(12) . . ?
N1 Ru Cl 171.63(10) . . ?
N3 Ru Cl 90.90(11) . . ?
C27 N1 C29 107.8(4) . . ?
C27 N1 C25 109.4(3) . . ?
C29 N1 C25 111.4(4) . . ?
C27 N1 Ru 113.5(3) . . ?
C29 N1 Ru 107.0(3) . . ?
C25 N1 Ru 107.7(3) . . ?
C24 N2 C20 118.1(4) . . ?
C24 N2 Ru 115.7(3) . . ?
C20 N2 Ru 126.1(3) . . ?
C4 C3 N7 108.6(4) . . ?
C30 N3 C34 118.0(4) . . ?
C30 N3 Ru 114.0(3) . . ?
C34 N3 Ru 127.7(3) . . ?
C3 C4 N6 106.2(4) . . ?
C7 N4 N5 121.5(4) . . ?
C7 N4 Ru 119.5(3) . . ?
N5 N4 Ru 118.9(3) . . ?
C14 N5 N4 117.0(4) . . ?
N7 C6 N6 103.1(4) . . ?
N7 C6 Ru 141.4(3) . . ?
N6 C6 Ru 115.5(3) . . ?
C6 N6 C4 111.0(4) . . ?
C6 N6 C7 115.4(3) . . ?
C4 N6 C7 133.1(4) . . ?
N4 C7 C8 123.4(4) . . ?
N4 C7 N6 110.9(4) . . ?
C8 C7 N6 125.7(4) . . ?
C6 N7 C3 111.1(4) . . ?
C6 N7 C1 124.6(4) . . ?
C3 N7 C1 124.3(4) . . ?
C9 C8 C13 117.2(4) . . ?
C9 C8 C7 127.1(4) . . ?
C13 C8 C7 115.6(4) . . ?
C10 C9 C8 120.2(4) . . ?
C9 C10 C11 121.6(5) . . ?
C12 C11 C10 119.9(5) . . ?
C11 C12 C13 119.9(4) . . ?
C12 C13 C8 121.1(4) . . ?
C12 C13 C14 122.5(4) . . ?
C8 C13 C14 116.3(4) . . ?
N5 C14 O 118.1(4) . . ?
N5 C14 C13 125.7(4) . . ?
O C14 C13 116.1(4) . . ?
N2 C20 C21 122.1(5) . . ?
C22 C21 C20 119.9(5) . . ?
C21 C22 C23 118.8(5) . . ?
C24 C23 C22 118.9(5) . . ?
N2 C24 C23 122.0(5) . . ?
N2 C24 C25 116.2(4) . . ?
C23 C24 C25 121.4(4) . . ?
C24 C25 N1 113.0(4) . . ?
N1 C27 C28 115.9(4) . . ?
N1 C29 C30 114.1(4) . . ?
N3 C30 C31 123.3(5) . . ?
N3 C30 C29 115.4(4) . . ?
C31 C30 C29 121.1(5) . . ?
C30 C31 C32 118.4(5) . . ?
C33 C32 C31 118.7(5) . . ?
C32 C33 C34 119.6(5) . . ?
N3 C34 C33 121.9(5) . . ?
C14 O C18 117.0(4) . . ?
F2 P1 F1 92.3(3) . . ?
F2 P1 F3 91.2(2) . . ?
F1 P1 F3 176.6(2) . . ?
F2 P1 F6 89.7(2) . . ?
F1 P1 F6 90.02(17) . . ?
F3 P1 F6 89.77(17) . . ?
F2 P1 F5 91.9(2) . . ?
F1 P1 F5 90.03(17) . . ?
F3 P1 F5 90.08(17) . . ?
F6 P1 F5 178.4(2) . . ?
F2 P1 F4 178.6(2) . . ?
F1 P1 F4 88.9(2) . . ?
F3 P1 F4 87.7(2) . . ?
F6 P1 F4 89.59(19) . . ?
F5 P1 F4 88.86(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 C3 C4 N6 -0.9(5) . . . . ?
C7 N4 N5 C14 2.6(6) . . . . ?
Ru N4 N5 C14 -175.8(3) . . . . ?
N7 C6 N6 C4 -1.1(5) . . . . ?
Ru C6 N6 C4 179.1(3) . . . . ?
N7 C6 N6 C7 -173.8(4) . . . . ?
Ru C6 N6 C7 6.3(5) . . . . ?
C3 C4 N6 C6 1.2(5) . . . . ?
C3 C4 N6 C7 172.2(5) . . . . ?
N5 N4 C7 C8 -7.6(7) . . . . ?
Ru N4 C7 C8 170.9(3) . . . . ?
N5 N4 C7 N6 171.6(4) . . . . ?
Ru N4 C7 N6 -10.0(5) . . . . ?
C6 N6 C7 N4 2.3(5) . . . . ?
C4 N6 C7 N4 -168.5(4) . . . . ?
C6 N6 C7 C8 -178.6(4) . . . . ?
C4 N6 C7 C8 10.7(8) . . . . ?
N6 C6 N7 C3 0.5(5) . . . . ?
Ru C6 N7 C3 -179.6(4) . . . . ?
N6 C6 N7 C1 -179.3(4) . . . . ?
Ru C6 N7 C1 0.5(8) . . . . ?
C4 C3 N7 C6 0.2(6) . . . . ?
C4 C3 N7 C1 -179.9(4) . . . . ?
N4 C7 C8 C9 -170.3(4) . . . . ?
N6 C7 C8 C9 10.6(7) . . . . ?
N4 C7 C8 C13 6.4(7) . . . . ?
N6 C7 C8 C13 -172.7(4) . . . . ?
C13 C8 C9 C10 1.8(7) . . . . ?
C7 C8 C9 C10 178.5(5) . . . . ?
C8 C9 C10 C11 -0.4(8) . . . . ?
C9 C10 C11 C12 -0.7(8) . . . . ?
C10 C11 C12 C13 0.3(8) . . . . ?
C11 C12 C13 C8 1.1(8) . . . . ?
C11 C12 C13 C14 -177.2(5) . . . . ?
C9 C8 C13 C12 -2.2(7) . . . . ?
C7 C8 C13 C12 -179.2(4) . . . . ?
C9 C8 C13 C14 176.2(4) . . . . ?
C7 C8 C13 C14 -0.8(6) . . . . ?
N4 N5 C14 O -177.8(4) . . . . ?
N4 N5 C14 C13 3.1(7) . . . . ?
C12 C13 C14 N5 174.5(5) . . . . ?
C8 C13 C14 N5 -3.9(7) . . . . ?
C12 C13 C14 O -4.6(7) . . . . ?
C8 C13 C14 O 177.0(4) . . . . ?
C24 N2 C20 C21 -2.2(6) . . . . ?
Ru N2 C20 C21 -178.1(3) . . . . ?
N2 C20 C21 C22 2.2(7) . . . . ?
C20 C21 C22 C23 0.0(7) . . . . ?
C21 C22 C23 C24 -2.1(7) . . . . ?
C20 N2 C24 C23 0.0(6) . . . . ?
Ru N2 C24 C23 176.3(3) . . . . ?
C20 N2 C24 C25 174.0(4) . . . . ?
Ru N2 C24 C25 -9.8(5) . . . . ?
C22 C23 C24 N2 2.1(7) . . . . ?
C22 C23 C24 C25 -171.5(4) . . . . ?
N2 C24 C25 N1 24.2(6) . . . . ?
C23 C24 C25 N1 -161.8(4) . . . . ?
C27 N1 C25 C24 -149.2(4) . . . . ?
C29 N1 C25 C24 91.7(5) . . . . ?
Ru N1 C25 C24 -25.4(5) . . . . ?
C29 N1 C27 C28 57.7(5) . . . . ?
C25 N1 C27 C28 -63.7(5) . . . . ?
Ru N1 C27 C28 176.0(3) . . . . ?
C27 N1 C29 C30 153.5(4) . . . . ?
C25 N1 C29 C30 -86.5(5) . . . . ?
Ru N1 C29 C30 31.0(5) . . . . ?
C34 N3 C30 C31 1.3(7) . . . . ?
Ru N3 C30 C31 -173.8(4) . . . . ?
C34 N3 C30 C29 -173.3(4) . . . . ?
Ru N3 C30 C29 11.6(5) . . . . ?
N1 C29 C30 N3 -29.5(6) . . . . ?
N1 C29 C30 C31 155.8(4) . . . . ?
N3 C30 C31 C32 -1.4(7) . . . . ?
C29 C30 C31 C32 172.9(5) . . . . ?
C30 C31 C32 C33 0.2(7) . . . . ?
C31 C32 C33 C34 0.9(7) . . . . ?
C30 N3 C34 C33 -0.1(6) . . . . ?
Ru N3 C34 C33 174.3(3) . . . . ?
C32 C33 C34 N3 -1.0(7) . . . . ?
N5 C14 O C18 -1.9(6) . . . . ?
C13 C14 O C18 177.2(4) . . . . ?

_refine_diff_density_max         1.123
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_hl01prism
_database_code_depnum_ccdc_archive 'CCDC 1522633'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2017-01-25 downloaded from the CCDC.
;

_vrf_RINTA01_hl01prism           
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystals obtained were of bad quality. Several were tried
and the best one found was used for data adquisition. Although using a
large adquisition time, few reflections were obtained, and the overall
data was poor. Triying to recristallize the sample was unsuccesfull.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 N6, 2(F6 P) '
_chemical_formula_sum            'C16 H16 F12 N6 P2'
_chemical_formula_weight         582.29

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.64(6)
_cell_length_b                   12.59(4)
_cell_length_c                   18.67(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.23(7)
_cell_angle_gamma                90
_cell_volume                     4065(22)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1166
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      16.30

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.25
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_max          0.30
_exptl_absorpt_coefficient_mu    0.344
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.388546
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68116
_diffrn_reflns_av_unetI/netI     0.2865
_diffrn_reflns_av_R_equivalents  0.2510
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.963
_diffrn_reflns_theta_max         29.657
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11227
_reflns_number_gt                3133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)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_extinction_coef       .
_refine_ls_number_reflns         11227
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3110
_refine_ls_R_factor_gt           0.0952
_refine_ls_wR_factor_ref         0.2944
_refine_ls_wR_factor_gt          0.2109
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6509(5) 0.5233(7) 0.0475(4) 0.099(3) Uani 1 1 d . . . . .
H1A H 0.6219 0.5592 0.0056 0.148 Uiso 1 1 calc R U . . .
H1B H 0.7031 0.5491 0.0572 0.148 Uiso 1 1 calc R U . . .
H1C H 0.6509 0.4483 0.0381 0.148 Uiso 1 1 calc R U . . .
C1' C 0.7069(5) 0.2923(7) 0.6512(4) 0.110(3) Uani 1 1 d . . . . .
H1'A H 0.7332 0.3206 0.6971 0.164 Uiso 1 1 calc R U . . .
H1'B H 0.6570 0.2663 0.6561 0.164 Uiso 1 1 calc R U . . .
H1'C H 0.7368 0.2352 0.6368 0.164 Uiso 1 1 calc R U . . .
N2 N 0.6171(4) 0.5426(5) 0.1079(3) 0.0659(15) Uani 1 1 d . . . . .
N2' N 0.6978(3) 0.3739(6) 0.5971(4) 0.0719(17) Uani 1 1 d . . . . .
C3 C 0.5546(4) 0.5985(6) 0.1098(5) 0.077(2) Uani 1 1 d . . . . .
H3A H 0.5248 0.6334 0.0702 0.093 Uiso 1 1 calc R U . . .
C3' C 0.7195(4) 0.4749(9) 0.6082(5) 0.085(3) Uani 1 1 d . . . . .
H3'A H 0.7433 0.5048 0.6524 0.102 Uiso 1 1 calc R U . . .
C4 C 0.5411(4) 0.5974(6) 0.1754(4) 0.070(2) Uani 1 1 d . . . . .
H4A H 0.5011 0.6317 0.1920 0.084 Uiso 1 1 calc R U . . .
C4' C 0.7013(4) 0.5240(6) 0.5461(5) 0.076(2) Uani 1 1 d . . . . .
H4'A H 0.7109 0.5950 0.5374 0.091 Uiso 1 1 calc R U . . .
N5' N 0.6664(3) 0.4538(5) 0.4969(3) 0.0546(13) Uani 1 1 d . . . . .
N5 N 0.5965(3) 0.5370(4) 0.2147(3) 0.0564(14) Uani 1 1 d . . . . .
C6 C 0.6418(4) 0.5062(5) 0.1721(4) 0.0568(17) Uani 1 1 d . . . . .
H6A H 0.6855 0.4641 0.1859 0.068 Uiso 1 1 calc R U . . .
C6' C 0.6653(4) 0.3637(6) 0.5299(4) 0.0641(19) Uani 1 1 d . . . . .
H6'A H 0.6442 0.3011 0.5082 0.077 Uiso 1 1 calc R U . . .
C7 C 0.6079(4) 0.5126(5) 0.2879(4) 0.0519(16) Uani 1 1 d . . . . .
C7' C 0.6400(4) 0.4733(4) 0.4237(4) 0.0512(16) Uani 1 1 d . . . . .
N11 N 0.6740(3) 0.5351(4) 0.3226(3) 0.0601(15) Uani 1 1 d . . . . .
N11' N 0.6918(3) 0.5137(4) 0.3938(3) 0.0575(14) Uani 1 1 d . . . . .
C10 C 0.4282(4) 0.3920(5) 0.3079(4) 0.0623(18) Uani 1 1 d . . . . .
H10A H 0.3812 0.3694 0.2804 0.075 Uiso 1 1 calc R U . . .
C10' C 0.4437(4) 0.3761(5) 0.3804(5) 0.069(2) Uani 1 1 d . . . . .
H10' H 0.4059 0.3458 0.4023 0.083 Uiso 1 1 calc R U . . .
C9 C 0.4784(4) 0.4386(5) 0.2758(4) 0.0617(18) Uani 1 1 d . . . . .
H9A H 0.4662 0.4527 0.2260 0.074 Uiso 1 1 calc R U . . .
C9' C 0.5120(4) 0.4026(4) 0.4224(4) 0.0529(16) Uani 1 1 d . . . . .
H9'A H 0.5222 0.3906 0.4726 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5487(3) 0.4668(4) 0.3153(4) 0.0481(15) Uani 1 1 d . . . . .
C8' C 0.5656(3) 0.4479(4) 0.3883(4) 0.0485(16) Uani 1 1 d . . . . .
N11B N 0.0033(3) 0.3103(4) 0.4040(3) 0.0544(13) Uani 1 1 d . . . . .
C1B C -0.0445(4) -0.0142(5) 0.2156(4) 0.077(2) Uani 1 1 d . . . . .
H1BA H -0.0902 -0.0571 0.2040 0.116 Uiso 1 1 calc R U . . .
H1BC H -0.0430 0.0344 0.1763 0.116 Uiso 1 1 calc R U . . .
H1BB H 0.0004 -0.0591 0.2225 0.116 Uiso 1 1 calc R U . . .
C1A C 0.1661(4) 0.5939(5) 0.7039(4) 0.072(2) Uani 1 1 d . . . . .
H1AA H 0.1789 0.6679 0.7026 0.109 Uiso 1 1 calc R U . . .
H1AB H 0.1214 0.5856 0.7257 0.109 Uiso 1 1 calc R U . . .
H1AC H 0.2088 0.5559 0.7323 0.109 Uiso 1 1 calc R U . . .
N11A N 0.0357(3) 0.3884(4) 0.4480(3) 0.0514(13) Uani 1 1 d . . . . .
N2A N 0.1500(3) 0.5529(4) 0.6318(3) 0.0525(13) Uani 1 1 d . . . . .
C9A C 0.1921(4) 0.2470(5) 0.5650(3) 0.0569(17) Uani 1 1 d . . . . .
H9AA H 0.2168 0.3010 0.5946 0.068 Uiso 1 1 calc R U . . .
C10A C 0.2194(4) 0.1498(6) 0.5715(4) 0.0631(19) Uani 1 1 d . . . . .
H10C H 0.2647 0.1354 0.6050 0.076 Uiso 1 1 calc R U . . .
N5A N 0.1192(3) 0.4524(4) 0.5420(3) 0.0474(12) Uani 1 1 d . . . . .
C10B C 0.1829(4) 0.0714(6) 0.5306(4) 0.069(2) Uani 1 1 d . . . . .
H10B H 0.2029 0.0030 0.5375 0.083 Uiso 1 1 calc R U . . .
N5B N -0.0119(3) 0.1419(4) 0.3693(3) 0.0485(13) Uani 1 1 d . . . . .
C9B C 0.1190(4) 0.0869(5) 0.4801(4) 0.0582(17) Uani 1 1 d . . . . .
H9B H 0.0949 0.0307 0.4522 0.070 Uiso 1 1 calc R U . . .
C7A C 0.0908(4) 0.3665(5) 0.4980(3) 0.0447(15) Uani 1 1 d . . . . .
C8A C 0.1262(3) 0.2680(5) 0.5135(3) 0.0485(15) Uani 1 1 d . . . . .
C7B C 0.0290(3) 0.2172(5) 0.4176(3) 0.0462(15) Uani 1 1 d . . . . .
C8B C 0.0897(3) 0.1886(5) 0.4705(3) 0.0461(15) Uani 1 1 d . . . . .
C6A C 0.1311(3) 0.4592(5) 0.6119(4) 0.0549(17) Uani 1 1 d . . . . .
H6AA H 0.1265 0.4032 0.6433 0.066 Uiso 1 1 calc R U . . .
C3A C 0.1507(3) 0.6105(5) 0.5724(4) 0.0546(17) Uani 1 1 d . . . . .
H3AA H 0.1632 0.6822 0.5715 0.065 Uiso 1 1 calc R U . . .
C4A C 0.1311(3) 0.5496(5) 0.5159(4) 0.0510(16) Uani 1 1 d . . . . .
H4AA H 0.1263 0.5690 0.4672 0.061 Uiso 1 1 calc R U . . .
P1O P 0.20780(10) 0.24143(15) 0.30164(11) 0.0632(6) Uani 1 1 d . . . . .
F1O F 0.2637(4) 0.2060(5) 0.2599(4) 0.197(3) Uani 1 1 d . . . . .
F2O F 0.2171(3) 0.3533(3) 0.2735(3) 0.1025(15) Uani 1 1 d . . . . .
F3O F 0.2728(3) 0.2591(4) 0.3630(3) 0.164(3) Uani 1 1 d . . . . .
F4O F 0.1973(3) 0.1291(3) 0.3296(3) 0.1236(18) Uani 1 1 d . . . . .
F4T F 0.1496(4) 0.2788(4) 0.3405(4) 0.169(3) Uani 1 1 d . . . . .
F5O F 0.1441(4) 0.2215(5) 0.2374(3) 0.186(3) Uani 1 1 d . . . . .
P1R P 0.07305(14) 0.78536(16) 0.38273(13) 0.0797(7) Uani 1 1 d . . . . .
F1R F 0.0578(5) 0.7641(5) 0.3031(3) 0.189(3) Uani 1 1 d . . . . .
F2R F 0.0916(4) 0.8034(5) 0.4622(3) 0.173(3) Uani 1 1 d . . . . .
F3R F 0.1293(4) 0.8724(4) 0.3710(3) 0.160(2) Uani 1 1 d . . . . .
F4R F 0.0109(4) 0.8658(5) 0.3762(4) 0.193(3) Uani 1 1 d . . . . .
F5R F 0.0183(3) 0.6975(4) 0.3942(3) 0.1251(18) Uani 1 1 d . . . . .
F6R F 0.1369(3) 0.7043(4) 0.3921(4) 0.170(3) Uani 1 1 d . . . . .
P1M P 0.48184(13) 0.26167(16) 0.10045(12) 0.0738(6) Uani 1 1 d . . . . .
F1M F 0.5272(3) 0.1561(3) 0.1040(3) 0.1031(15) Uani 1 1 d . . . . .
F2M F 0.4209(3) 0.2190(5) 0.0377(3) 0.139(2) Uani 1 1 d . . . . .
N2B N -0.0454(3) 0.0434(4) 0.2803(3) 0.0533(13) Uani 1 1 d . . . . .
F3M F 0.5450(3) 0.3057(3) 0.1621(2) 0.1056(15) Uani 1 1 d . . . . .
C3B C -0.0983(4) 0.0359(6) 0.3200(4) 0.080(2) Uani 1 1 d . . . . .
H3B H -0.1422 -0.0066 0.3103 0.096 Uiso 1 1 calc R U . . .
F4M F 0.4385(3) 0.2226(4) 0.1563(3) 0.132(2) Uani 1 1 d . . . . .
C4B C -0.0788(4) 0.0976(6) 0.3745(5) 0.087(2) Uani 1 1 d . . . . .
H4B H -0.1065 0.1093 0.4114 0.104 Uiso 1 1 calc R U . . .
F5M F 0.4396(3) 0.3665(3) 0.0966(3) 0.1282(19) Uani 1 1 d . . . . .
F6M F 0.5299(3) 0.3002(4) 0.0452(3) 0.1210(17) Uani 1 1 d . . . . .
C6B C 0.0055(4) 0.1073(5) 0.3112(4) 0.067(2) Uani 1 1 d . . . . .
H6B H 0.0494 0.1263 0.2936 0.080 Uiso 1 1 calc R U . . .
P1P P 0.31891(11) 0.66659(16) 0.13802(12) 0.0695(6) Uani 1 1 d . . . . .
F1P F 0.3329(3) 0.5546(4) 0.1173(3) 0.139(2) Uani 1 1 d . . . . .
F2P F 0.2546(3) 0.6341(5) 0.1734(3) 0.167(3) Uani 1 1 d . . . . .
F3P F 0.2580(3) 0.6775(4) 0.0677(3) 0.152(2) Uani 1 1 d . . . . .
F4P F 0.3846(3) 0.7004(4) 0.1017(3) 0.138(2) Uani 1 1 d . . . . .
F5P F 0.3068(3) 0.7795(4) 0.1569(4) 0.179(3) Uani 1 1 d . . . . .
F6P F 0.3771(2) 0.6525(4) 0.2082(2) 0.1108(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.396(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1' N2' 1.427(9) . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
N2 C6 1.276(8) . ?
N2 C3 1.314(9) . ?
N2' C6' 1.280(9) . ?
N2' C3' 1.332(10) . ?
C3 C4 1.293(9) . ?
C3 H3A 0.9300 . ?
C3' C4' 1.298(10) . ?
C3' H3'A 0.9300 . ?
C4 N5 1.338(8) . ?
C4 H4A 0.9300 . ?
C4' N5' 1.335(8) . ?
C4' H4'A 0.9300 . ?
N5' C6' 1.293(8) . ?
N5' C7' 1.378(8) . ?
N5 C6 1.293(8) . ?
N5 C7 1.377(8) . ?
C6 H6A 0.9300 . ?
C6' H6'A 0.9300 . ?
C7 N11 1.250(8) . ?
C7 C8 1.375(8) . ?
C7' N11' 1.266(7) . ?
C7' C8' 1.386(9) . ?
N11 N11' 1.333(7) . ?
C10 C9 1.302(8) . ?
C10 C10' 1.342(9) . ?
C10 H10A 0.9300 . ?
C10' C9' 1.345(9) . ?
C10' H10' 0.9300 . ?
C9 C8 1.361(8) . ?
C9 H9A 0.9300 . ?
C9' C8' 1.364(8) . ?
C9' H9'A 0.9300 . ?
C8 C8' 1.357(9) . ?
N11B C7B 1.265(7) . ?
N11B N11A 1.336(7) . ?
C1B N2B 1.411(8) . ?
C1B H1BA 0.9600 . ?
C1B H1BC 0.9600 . ?
C1B H1BB 0.9600 . ?
C1A N2A 1.418(8) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
N11A C7A 1.241(7) . ?
N2A C6A 1.262(8) . ?
N2A C3A 1.326(8) . ?
C9A C10A 1.312(9) . ?
C9A C8A 1.383(9) . ?
C9A H9AA 0.9300 . ?
C10A C10B 1.334(9) . ?
C10A H10C 0.9300 . ?
N5A C6A 1.284(8) . ?
N5A C4A 1.348(8) . ?
N5A C7A 1.390(8) . ?
C10B C9B 1.336(9) . ?
C10B H10B 0.9300 . ?
N5B C6B 1.261(8) . ?
N5B C4B 1.327(8) . ?
N5B C7B 1.406(8) . ?
C9B C8B 1.379(8) . ?
C9B H9B 0.9300 . ?
C7A C8A 1.392(8) . ?
C8A C8B 1.362(8) . ?
C7B C8B 1.356(8) . ?
C6A H6AA 0.9300 . ?
C3A C4A 1.296(8) . ?
C3A H3AA 0.9300 . ?
C4A H4AA 0.9300 . ?
P1O F1O 1.441(6) . ?
P1O F4T 1.446(6) . ?
P1O F3O 1.471(6) . ?
P1O F5O 1.497(7) . ?
P1O F2O 1.523(6) . ?
P1O F4O 1.531(6) . ?
P1R F2R 1.474(7) . ?
P1R F4R 1.479(7) . ?
P1R F1R 1.483(7) . ?
P1R F6R 1.504(6) . ?
P1R F5R 1.510(6) . ?
P1R F3R 1.522(6) . ?
P1M F4M 1.491(5) . ?
P1M F5M 1.510(6) . ?
P1M F2M 1.525(6) . ?
P1M F6M 1.535(6) . ?
P1M F3M 1.541(6) . ?
P1M F1M 1.546(6) . ?
N2B C6B 1.259(7) . ?
N2B C3B 1.303(8) . ?
C3B C4B 1.273(9) . ?
C3B H3B 0.9300 . ?
C4B H4B 0.9300 . ?
C6B H6B 0.9300 . ?
P1P F2P 1.478(6) . ?
P1P F5P 1.489(6) . ?
P1P F1P 1.495(6) . ?
P1P F6P 1.510(6) . ?
P1P F4P 1.512(6) . ?
P1P F3P 1.532(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2' C1' H1'A 109.5 . . ?
N2' C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
N2' C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C6 N2 C3 107.6(6) . . ?
C6 N2 C1 125.1(7) . . ?
C3 N2 C1 127.4(7) . . ?
C6' N2' C3' 107.9(7) . . ?
C6' N2' C1' 126.1(8) . . ?
C3' N2' C1' 126.0(9) . . ?
C4 C3 N2 109.2(7) . . ?
C4 C3 H3A 125.4 . . ?
N2 C3 H3A 125.4 . . ?
C4' C3' N2' 107.6(8) . . ?
C4' C3' H3'A 126.2 . . ?
N2' C3' H3'A 126.2 . . ?
C3 C4 N5 106.0(7) . . ?
C3 C4 H4A 127.0 . . ?
N5 C4 H4A 127.0 . . ?
C3' C4' N5' 107.5(8) . . ?
C3' C4' H4'A 126.3 . . ?
N5' C4' H4'A 126.3 . . ?
C6' N5' C4' 107.5(7) . . ?
C6' N5' C7' 126.6(6) . . ?
C4' N5' C7' 125.9(7) . . ?
C6 N5 C4 107.8(6) . . ?
C6 N5 C7 123.8(6) . . ?
C4 N5 C7 128.4(6) . . ?
N2 C6 N5 109.4(6) . . ?
N2 C6 H6A 125.3 . . ?
N5 C6 H6A 125.3 . . ?
N2' C6' N5' 109.5(7) . . ?
N2' C6' H6'A 125.2 . . ?
N5' C6' H6'A 125.2 . . ?
N11 C7 C8 126.9(7) . . ?
N11 C7 N5 113.9(6) . . ?
C8 C7 N5 119.2(6) . . ?
N11' C7' N5' 112.1(6) . . ?
N11' C7' C8' 125.4(7) . . ?
N5' C7' C8' 122.5(6) . . ?
C7 N11 N11' 119.0(6) . . ?
C7' N11' N11 118.1(6) . . ?
C9 C10 C10' 120.5(7) . . ?
C9 C10 H10A 119.7 . . ?
C10' C10 H10A 119.7 . . ?
C10 C10' C9' 122.4(6) . . ?
C10 C10' H10' 118.8 . . ?
C9' C10' H10' 118.8 . . ?
C10 C9 C8 119.8(7) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C10' C9' C8' 117.0(7) . . ?
C10' C9' H9'A 121.5 . . ?
C8' C9' H9'A 121.5 . . ?
C8' C8 C9 119.8(6) . . ?
C8' C8 C7 114.4(6) . . ?
C9 C8 C7 125.8(7) . . ?
C8 C8' C9' 120.4(6) . . ?
C8 C8' C7' 116.1(6) . . ?
C9' C8' C7' 123.4(7) . . ?
C7B N11B N11A 117.7(6) . . ?
N2B C1B H1BA 109.5 . . ?
N2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
N2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BC C1B H1BB 109.5 . . ?
N2A C1A H1AA 109.5 . . ?
N2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
N2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C7A N11A N11B 118.5(5) . . ?
C6A N2A C3A 108.0(6) . . ?
C6A N2A C1A 127.7(6) . . ?
C3A N2A C1A 124.2(6) . . ?
C10A C9A C8A 119.2(6) . . ?
C10A C9A H9AA 120.4 . . ?
C8A C9A H9AA 120.4 . . ?
C9A C10A C10B 120.6(7) . . ?
C9A C10A H10C 119.7 . . ?
C10B C10A H10C 119.7 . . ?
C6A N5A C4A 107.5(6) . . ?
C6A N5A C7A 128.4(6) . . ?
C4A N5A C7A 123.7(6) . . ?
C10A C10B C9B 122.9(7) . . ?
C10A C10B H10B 118.5 . . ?
C9B C10B H10B 118.5 . . ?
C6B N5B C4B 106.6(6) . . ?
C6B N5B C7B 127.2(6) . . ?
C4B N5B C7B 126.0(6) . . ?
C10B C9B C8B 118.1(6) . . ?
C10B C9B H9B 121.0 . . ?
C8B C9B H9B 121.0 . . ?
N11A C7A N5A 114.2(6) . . ?
N11A C7A C8A 127.5(6) . . ?
N5A C7A C8A 118.3(6) . . ?
C8B C8A C9A 120.4(6) . . ?
C8B C8A C7A 112.9(6) . . ?
C9A C8A C7A 126.7(6) . . ?
N11B C7B C8B 126.4(6) . . ?
N11B C7B N5B 112.1(6) . . ?
C8B C7B N5B 121.5(6) . . ?
C7B C8B C8A 116.7(6) . . ?
C7B C8B C9B 124.3(6) . . ?
C8A C8B C9B 118.9(6) . . ?
N2A C6A N5A 110.1(6) . . ?
N2A C6A H6AA 125.0 . . ?
N5A C6A H6AA 125.0 . . ?
C4A C3A N2A 108.3(6) . . ?
C4A C3A H3AA 125.9 . . ?
N2A C3A H3AA 125.9 . . ?
C3A C4A N5A 106.1(6) . . ?
C3A C4A H4AA 126.9 . . ?
N5A C4A H4AA 126.9 . . ?
F1O P1O F4T 177.4(5) . . ?
F1O P1O F3O 87.6(5) . . ?
F4T P1O F3O 94.6(5) . . ?
F1O P1O F5O 90.0(5) . . ?
F4T P1O F5O 87.8(5) . . ?
F3O P1O F5O 177.5(5) . . ?
F1O P1O F2O 88.2(3) . . ?
F4T P1O F2O 90.4(3) . . ?
F3O P1O F2O 90.5(3) . . ?
F5O P1O F2O 89.6(3) . . ?
F1O P1O F4O 92.3(4) . . ?
F4T P1O F4O 89.1(3) . . ?
F3O P1O F4O 90.1(3) . . ?
F5O P1O F4O 89.8(3) . . ?
F2O P1O F4O 179.3(3) . . ?
F2R P1R F4R 89.6(4) . . ?
F2R P1R F1R 177.3(5) . . ?
F4R P1R F1R 93.1(5) . . ?
F2R P1R F6R 88.4(4) . . ?
F4R P1R F6R 178.0(5) . . ?
F1R P1R F6R 88.9(4) . . ?
F2R P1R F5R 89.6(4) . . ?
F4R P1R F5R 91.7(5) . . ?
F1R P1R F5R 90.8(4) . . ?
F6R P1R F5R 88.3(4) . . ?
F2R P1R F3R 90.7(4) . . ?
F4R P1R F3R 89.4(5) . . ?
F1R P1R F3R 89.0(4) . . ?
F6R P1R F3R 90.6(4) . . ?
F5R P1R F3R 178.9(3) . . ?
F4M P1M F5M 90.4(3) . . ?
F4M P1M F2M 92.3(4) . . ?
F5M P1M F2M 90.2(4) . . ?
F4M P1M F6M 177.4(3) . . ?
F5M P1M F6M 91.4(3) . . ?
F2M P1M F6M 89.6(4) . . ?
F4M P1M F3M 89.5(4) . . ?
F5M P1M F3M 90.0(3) . . ?
F2M P1M F3M 178.2(3) . . ?
F6M P1M F3M 88.5(4) . . ?
F4M P1M F1M 91.0(3) . . ?
F5M P1M F1M 178.3(3) . . ?
F2M P1M F1M 90.7(3) . . ?
F6M P1M F1M 87.2(3) . . ?
F3M P1M F1M 89.1(3) . . ?
C6B N2B C3B 108.1(6) . . ?
C6B N2B C1B 126.5(6) . . ?
C3B N2B C1B 125.4(6) . . ?
C4B C3B N2B 107.4(7) . . ?
C4B C3B H3B 126.3 . . ?
N2B C3B H3B 126.3 . . ?
C3B C4B N5B 107.6(7) . . ?
C3B C4B H4B 126.2 . . ?
N5B C4B H4B 126.2 . . ?
N2B C6B N5B 110.2(6) . . ?
N2B C6B H6B 124.9 . . ?
N5B C6B H6B 124.9 . . ?
F2P P1P F5P 90.0(4) . . ?
F2P P1P F1P 92.0(4) . . ?
F5P P1P F1P 178.0(4) . . ?
F2P P1P F6P 91.8(4) . . ?
F5P P1P F6P 90.6(4) . . ?
F1P P1P F6P 89.7(3) . . ?
F2P P1P F4P 179.7(4) . . ?
F5P P1P F4P 89.7(4) . . ?
F1P P1P F4P 88.2(4) . . ?
F6P P1P F4P 88.3(4) . . ?
F2P P1P F3P 86.3(4) . . ?
F5P P1P F3P 90.5(4) . . ?
F1P P1P F3P 89.2(3) . . ?
F6P P1P F3P 177.8(3) . . ?
F4P P1P F3P 93.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 C3 C4 0.6(8) . . . . ?
C1 N2 C3 C4 179.4(7) . . . . ?
C6' N2' C3' C4' -1.7(8) . . . . ?
C1' N2' C3' C4' -179.9(7) . . . . ?
N2 C3 C4 N5 -1.2(8) . . . . ?
N2' C3' C4' N5' 1.7(8) . . . . ?
C3' C4' N5' C6' -1.1(8) . . . . ?
C3' C4' N5' C7' -178.1(6) . . . . ?
C3 C4 N5 C6 1.4(8) . . . . ?
C3 C4 N5 C7 179.0(6) . . . . ?
C3 N2 C6 N5 0.3(8) . . . . ?
C1 N2 C6 N5 -178.5(6) . . . . ?
C4 N5 C6 N2 -1.1(7) . . . . ?
C7 N5 C6 N2 -178.8(5) . . . . ?
C3' N2' C6' N5' 1.1(8) . . . . ?
C1' N2' C6' N5' 179.2(6) . . . . ?
C4' N5' C6' N2' 0.0(7) . . . . ?
C7' N5' C6' N2' 176.9(5) . . . . ?
C6 N5 C7 N11 52.4(8) . . . . ?
C4 N5 C7 N11 -124.9(7) . . . . ?
C6 N5 C7 C8 -127.1(7) . . . . ?
C4 N5 C7 C8 55.7(9) . . . . ?
C6' N5' C7' N11' -124.1(6) . . . . ?
C4' N5' C7' N11' 52.3(8) . . . . ?
C6' N5' C7' C8' 54.3(9) . . . . ?
C4' N5' C7' C8' -129.3(7) . . . . ?
C8 C7 N11 N11' 0.2(10) . . . . ?
N5 C7 N11 N11' -179.2(5) . . . . ?
N5' C7' N11' N11 179.1(5) . . . . ?
C8' C7' N11' N11 0.8(9) . . . . ?
C7 N11 N11' C7' -1.5(8) . . . . ?
C9 C10 C10' C9' -3.1(11) . . . . ?
C10' C10 C9 C8 3.4(10) . . . . ?
C10 C10' C9' C8' 0.6(9) . . . . ?
C10 C9 C8 C8' -1.3(9) . . . . ?
C10 C9 C8 C7 177.4(6) . . . . ?
N11 C7 C8 C8' 1.8(9) . . . . ?
N5 C7 C8 C8' -178.8(5) . . . . ?
N11 C7 C8 C9 -176.8(6) . . . . ?
N5 C7 C8 C9 2.5(9) . . . . ?
C9 C8 C8' C9' -1.2(9) . . . . ?
C7 C8 C8' C9' -180.0(5) . . . . ?
C9 C8 C8' C7' 176.4(5) . . . . ?
C7 C8 C8' C7' -2.4(8) . . . . ?
C10' C9' C8' C8 1.5(8) . . . . ?
C10' C9' C8' C7' -175.9(6) . . . . ?
N11' C7' C8' C8 1.3(9) . . . . ?
N5' C7' C8' C8 -176.9(5) . . . . ?
N11' C7' C8' C9' 178.8(6) . . . . ?
N5' C7' C8' C9' 0.6(9) . . . . ?
C7B N11B N11A C7A 2.6(8) . . . . ?
C8A C9A C10A C10B -2.0(10) . . . . ?
C9A C10A C10B C9B 1.9(11) . . . . ?
C10A C10B C9B C8B -0.3(10) . . . . ?
N11B N11A C7A N5A -178.3(5) . . . . ?
N11B N11A C7A C8A 2.2(9) . . . . ?
C6A N5A C7A N11A 128.4(6) . . . . ?
C4A N5A C7A N11A -43.9(8) . . . . ?
C6A N5A C7A C8A -52.0(8) . . . . ?
C4A N5A C7A C8A 135.7(6) . . . . ?
C10A C9A C8A C8B 0.5(9) . . . . ?
C10A C9A C8A C7A -178.1(6) . . . . ?
N11A C7A C8A C8B -5.3(9) . . . . ?
N5A C7A C8A C8B 175.1(5) . . . . ?
N11A C7A C8A C9A 173.4(6) . . . . ?
N5A C7A C8A C9A -6.1(9) . . . . ?
N11A N11B C7B C8B -3.9(9) . . . . ?
N11A N11B C7B N5B 177.6(5) . . . . ?
C6B N5B C7B N11B 94.5(8) . . . . ?
C4B N5B C7B N11B -81.8(8) . . . . ?
C6B N5B C7B C8B -84.1(8) . . . . ?
C4B N5B C7B C8B 99.6(8) . . . . ?
N11B C7B C8B C8A 0.4(9) . . . . ?
N5B C7B C8B C8A 178.8(5) . . . . ?
N11B C7B C8B C9B -175.4(6) . . . . ?
N5B C7B C8B C9B 2.9(9) . . . . ?
C9A C8A C8B C7B -175.0(5) . . . . ?
C7A C8A C8B C7B 3.8(8) . . . . ?
C9A C8A C8B C9B 1.0(9) . . . . ?
C7A C8A C8B C9B 179.8(5) . . . . ?
C10B C9B C8B C7B 174.6(6) . . . . ?
C10B C9B C8B C8A -1.1(9) . . . . ?
C3A N2A C6A N5A -0.1(7) . . . . ?
C1A N2A C6A N5A 178.3(5) . . . . ?
C4A N5A C6A N2A -0.3(7) . . . . ?
C7A N5A C6A N2A -173.6(5) . . . . ?
C6A N2A C3A C4A 0.6(7) . . . . ?
C1A N2A C3A C4A -177.9(5) . . . . ?
N2A C3A C4A N5A -0.7(7) . . . . ?
C6A N5A C4A C3A 0.7(6) . . . . ?
C7A N5A C4A C3A 174.3(5) . . . . ?
C6B N2B C3B C4B 0.9(9) . . . . ?
C1B N2B C3B C4B 178.5(7) . . . . ?
N2B C3B C4B N5B -1.5(9) . . . . ?
C6B N5B C4B C3B 1.5(9) . . . . ?
C7B N5B C4B C3B 178.4(6) . . . . ?
C3B N2B C6B N5B 0.0(8) . . . . ?
C1B N2B C6B N5B -177.5(6) . . . . ?
C4B N5B C6B N2B -0.9(8) . . . . ?
C7B N5B C6B N2B -177.8(6) . . . . ?

_refine_diff_density_max         0.589
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.079

