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

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

data_L1
_database_code_depnum_ccdc_archive 'CCDC 1830251'
_audit_update_record             
;
2018-05-09 deposited with the CCDC.
2018-11-08 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         'C42 H28 B2 F4 N10'
_chemical_formula_sum            'C42 H28 B2 F4 N10'
_chemical_formula_weight         770.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   12.7212(4)
_cell_length_b                   7.8655(3)
_cell_length_c                   37.5174(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.927(3)
_cell_angle_gamma                90
_cell_volume                     3751.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11545
_cell_measurement_theta_min      3.3630
_cell_measurement_theta_max      24.1310

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.810
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15277
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.357
_diffrn_reflns_theta_max         66.396
_diffrn_reflns_theta_full        66.396
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6536
_reflns_number_gt                5141
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_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)+(0.0693P)²+0.6767P] 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         6536
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002

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
N8 N 0.51308(13) 0.7750(2) 0.03600(4) 0.0501(4) Uani 1 1 d . . . . .
N2 N -0.13845(13) 0.1926(2) 0.08619(5) 0.0538(4) Uani 1 1 d . . . . .
N1 N 0.04024(12) 0.2788(2) 0.10576(5) 0.0558(4) Uani 1 1 d . . . . .
F3 F 0.39559(12) 0.3073(2) 0.20756(4) 0.0860(5) Uani 1 1 d . . . . .
N9 N 0.37239(12) 0.7002(2) 0.06933(5) 0.0526(4) Uani 1 1 d . . . . .
N6 N 0.45653(12) 0.2674(2) 0.14834(4) 0.0479(4) Uani 1 1 d . . . . .
N7 N 0.52875(12) 0.4960(2) 0.18692(4) 0.0536(4) Uani 1 1 d . . . . .
C5 C -0.10474(14) 0.3063(2) 0.14526(5) 0.0448(4) Uani 1 1 d . . . . .
F4 F 0.55861(13) 0.2010(2) 0.20108(4) 0.0915(5) Uani 1 1 d . . . . .
C6 C -0.17356(14) 0.2367(2) 0.11957(5) 0.0470(4) Uani 1 1 d . . . . .
C31 C 0.55201(14) 0.6217(2) 0.09066(5) 0.0429(4) Uani 1 1 d . . . . .
C32 C 0.48298(14) 0.7005(2) 0.06497(5) 0.0437(4) Uani 1 1 d . . . . .
C33 C 0.61753(16) 0.7711(2) 0.02853(5) 0.0479(4) Uani 1 1 d . . . . .
N4 N -0.09766(14) 0.6535(2) 0.17386(5) 0.0570(4) Uani 1 1 d . . . . .
F2 F 0.01344(11) 0.0741(2) 0.05917(4) 0.0887(5) Uani 1 1 d . . . . .
C35 C 0.65622(15) 0.6181(2) 0.08303(5) 0.0489(4) Uani 1 1 d . . . . .
H20 H 0.7041 0.5684 0.0991 0.059 Uiso 1 1 calc R U . . .
C4 C 0.00186(14) 0.3230(2) 0.13866(5) 0.0482(4) Uani 1 1 d . . . . .
N10 N 0.33013(14) 0.7070(2) 0.10196(5) 0.0629(5) Uani 1 1 d . . . . .
C34 C 0.69224(15) 0.6884(2) 0.05115(5) 0.0492(4) Uani 1 1 d . . . . .
C26 C 0.51898(13) 0.5299(2) 0.12306(5) 0.0418(4) Uani 1 1 d . . . . .
C23 C 0.40283(17) 0.1250(3) 0.09915(6) 0.0591(5) Uani 1 1 d . . . . .
H10 H 0.3753 0.0392 0.0846 0.071 Uiso 1 1 calc R U . . .
N5 N -0.12355(16) 0.6616(2) 0.13870(5) 0.0658(5) Uani 1 1 d . . . . .
C27 C 0.54805(14) 0.5912(3) 0.15649(5) 0.0482(4) Uani 1 1 d . . . . .
C36 C 0.65181(19) 0.8539(3) -0.00231(5) 0.0614(5) Uani 1 1 d . . . . .
H15 H 0.6042 0.9144 -0.0168 0.074 Uiso 1 1 calc R U . . .
C7 C -0.28074(15) 0.1922(3) 0.12062(6) 0.0580(5) Uani 1 1 d . . . . .
H40 H -0.3245 0.2077 0.1397 0.070 Uiso 1 1 calc R U . . .
C10 C -0.14262(14) 0.3520(3) 0.18098(5) 0.0492(4) Uani 1 1 d . . . . .
C24 C 0.43675(15) 0.2822(2) 0.08838(6) 0.0506(4) Uani 1 1 d . . . . .
H11 H 0.4372 0.3222 0.0651 0.061 Uiso 1 1 calc R U . . .
N3 N -0.15455(15) 0.5617(3) 0.22786(5) 0.0677(5) Uani 1 1 d . . . . .
C22 C 0.41739(16) 0.1188(3) 0.13571(7) 0.0593(5) Uani 1 1 d . . . . .
H9 H 0.4023 0.0251 0.1498 0.071 Uiso 1 1 calc R U . . .
F1 F -0.02746(13) 0.3471(2) 0.04717(4) 0.0984(5) Uani 1 1 d . . . . .
C25 C 0.47059(13) 0.3711(2) 0.11911(5) 0.0426(4) Uani 1 1 d . . . . .
C39 C 0.79817(18) 0.6794(3) 0.04110(6) 0.0647(6) Uani 1 1 d . . . . .
H18 H 0.8475 0.6220 0.0554 0.078 Uiso 1 1 calc R U . . .
C11 C -0.13360(15) 0.5189(3) 0.19518(5) 0.0535(5) Uani 1 1 d . . . . .
C8 C -0.30824(17) 0.1223(3) 0.08838(7) 0.0735(7) Uani 1 1 d . . . . .
H39 H -0.3742 0.0804 0.0815 0.088 Uiso 1 1 calc R U . . .
C14 C -0.18109(16) 0.2295(3) 0.20298(6) 0.0606(5) Uani 1 1 d . . . . .
H45 H -0.1906 0.1192 0.1945 0.073 Uiso 1 1 calc R U . . .
C9 C -0.22014(18) 0.1250(3) 0.06780(7) 0.0703(6) Uani 1 1 d . . . . .
H38 H -0.2179 0.0854 0.0445 0.084 Uiso 1 1 calc R U . . .
C1 C 0.14474(17) 0.2950(3) 0.10813(8) 0.0757(7) Uani 1 1 d . . . . .
H34 H 0.1898 0.2743 0.0896 0.091 Uiso 1 1 calc R U . . .
C28 C 0.59091(18) 0.7485(3) 0.16761(6) 0.0637(6) Uani 1 1 d . . . . .
H3 H 0.6117 0.8366 0.1529 0.076 Uiso 1 1 calc R U . . .
B2 B 0.48460(18) 0.3127(3) 0.18736(7) 0.0571(6) Uani 1 1 d . . . . .
C3 C 0.08764(16) 0.3670(3) 0.16123(7) 0.0632(6) Uani 1 1 d . . . . .
H32 H 0.0848 0.4029 0.1848 0.076 Uiso 1 1 calc R U . . .
C12 C -0.19036(17) 0.4379(4) 0.24983(6) 0.0687(6) Uani 1 1 d . . . . .
C38 C 0.8279(2) 0.7550(4) 0.01036(7) 0.0730(7) Uani 1 1 d . . . . .
H17 H 0.8973 0.7465 0.0035 0.088 Uiso 1 1 calc R U . . .
C42 C 0.22791(19) 0.7115(4) 0.09483(9) 0.0830(8) Uani 1 1 d . . . . .
H26 H 0.1775 0.7176 0.1122 0.100 Uiso 1 1 calc R U . . .
C30 C 0.5579(2) 0.5909(4) 0.21507(6) 0.0730(7) Uani 1 1 d . . . . .
H5 H 0.5534 0.5571 0.2387 0.088 Uiso 1 1 calc R U . . .
C21 C -0.0739(2) 0.7987(3) 0.12765(8) 0.0796(7) Uani 1 1 d . . . . .
H55 H -0.0777 0.8379 0.1043 0.095 Uiso 1 1 calc R U . . .
C19 C -0.0318(2) 0.7826(3) 0.18393(8) 0.0808(8) Uani 1 1 d . . . . .
H53 H -0.0031 0.8018 0.2067 0.097 Uiso 1 1 calc R U . . .
C29 C 0.5962(2) 0.7472(4) 0.20400(7) 0.0819(8) Uani 1 1 d . . . . .
H4 H 0.6208 0.8348 0.2187 0.098 Uiso 1 1 calc R U . . .
C37 C 0.7550(2) 0.8451(3) -0.01085(6) 0.0711(6) Uani 1 1 d . . . . .
H16 H 0.7772 0.9001 -0.0312 0.085 Uiso 1 1 calc R U . . .
C15 C -0.2126(2) 0.4828(5) 0.28529(7) 0.0970(10) Uani 1 1 d . . . . .
H50 H -0.2021 0.5938 0.2932 0.116 Uiso 1 1 calc R U . . .
C20 C -0.0161(2) 0.8769(3) 0.15471(9) 0.0910(9) Uani 1 1 d . . . . .
H54 H 0.0250 0.9742 0.1531 0.109 Uiso 1 1 calc R U . . .
C2 C 0.17658(18) 0.3471(4) 0.14194(9) 0.0831(8) Uani 1 1 d . . . . .
H33 H 0.2455 0.3652 0.1501 0.100 Uiso 1 1 calc R U . . .
C17 C -0.2676(2) 0.1967(7) 0.29634(9) 0.1080(13) Uani 1 1 d . . . . .
H48 H -0.2946 0.1179 0.3121 0.130 Uiso 1 1 calc R U . . .
C13 C -0.20639(16) 0.2695(4) 0.23839(6) 0.0666(6) Uani 1 1 d . . . . .
B1 B -0.0260(2) 0.2223(4) 0.07290(7) 0.0602(6) Uani 1 1 d . . . . .
C40 C 0.2981(2) 0.6993(4) 0.04294(8) 0.0903(9) Uani 1 1 d . . . . .
H24 H 0.3090 0.6948 0.0186 0.108 Uiso 1 1 calc R U . . .
C18 C -0.2462(2) 0.1475(5) 0.26224(7) 0.0918(9) Uani 1 1 d . . . . .
H47 H -0.2577 0.0359 0.2549 0.110 Uiso 1 1 calc R U . . .
C16 C -0.2492(3) 0.3637(7) 0.30772(9) 0.1157(15) Uani 1 1 d . . . . .
H49 H -0.2625 0.3934 0.3311 0.139 Uiso 1 1 calc R U . . .
C41 C 0.2045(2) 0.7063(5) 0.05891(11) 0.1102(12) Uani 1 1 d . . . . .
H25 H 0.1380 0.7073 0.0478 0.132 Uiso 1 1 calc R U . . .


_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
N8 C32 1.303(2) . ?
N8 C33 1.367(3) . ?
N2 C9 1.338(3) . ?
N2 C6 1.388(2) . ?
N2 B1 1.548(3) . ?
N1 C1 1.336(3) . ?
N1 C4 1.387(3) . ?
N1 B1 1.535(3) . ?
F3 B2 1.384(3) . ?
N9 N10 1.354(3) . ?
N9 C40 1.346(3) . ?
N9 C32 1.422(2) . ?
N6 C22 1.350(3) . ?
N6 C25 1.383(2) . ?
N6 B2 1.537(3) . ?
N7 C30 1.335(3) . ?
N7 C27 1.393(2) . ?
N7 B2 1.548(3) . ?
C5 C6 1.392(3) . ?
C5 C4 1.393(3) . ?
C5 C10 1.484(3) . ?
F4 B2 1.375(3) . ?
C6 C7 1.409(3) . ?
C31 C35 1.366(3) . ?
C31 C32 1.424(2) . ?
C31 C26 1.486(2) . ?
C33 C34 1.412(3) . ?
C33 C36 1.410(3) . ?
N4 N5 1.350(3) . ?
N4 C19 1.361(3) . ?
N4 C11 1.412(3) . ?
F2 B1 1.376(3) . ?
C35 C34 1.408(3) . ?
C4 C3 1.402(3) . ?
N10 C42 1.319(3) . ?
C34 C39 1.413(3) . ?
C26 C27 1.383(3) . ?
C26 C25 1.398(2) . ?
C23 C24 1.375(3) . ?
C23 C22 1.379(3) . ?
N5 C21 1.324(3) . ?
C27 C28 1.409(3) . ?
C36 C37 1.364(3) . ?
C7 C8 1.364(3) . ?
C10 C14 1.370(3) . ?
C10 C11 1.420(3) . ?
C24 C25 1.404(3) . ?
N3 C11 1.308(3) . ?
N3 C12 1.364(3) . ?
F1 B1 1.377(3) . ?
C39 C38 1.362(3) . ?
C8 C9 1.382(4) . ?
C14 C13 1.413(3) . ?
C1 C2 1.381(4) . ?
C28 C29 1.364(3) . ?
C3 C2 1.372(3) . ?
C12 C13 1.405(4) . ?
C12 C15 1.414(3) . ?
C38 C37 1.395(4) . ?
C42 C41 1.371(5) . ?
C30 C29 1.391(4) . ?
C21 C20 1.379(4) . ?
C19 C20 1.344(4) . ?
C15 C16 1.352(5) . ?
C17 C18 1.372(5) . ?
C17 C16 1.399(6) . ?
C13 C18 1.417(4) . ?
C40 C41 1.352(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
C32 N8 C33 118.39(16) . . ?
C9 N2 C6 107.25(17) . . ?
C9 N2 B1 127.13(19) . . ?
C6 N2 B1 125.60(17) . . ?
C1 N1 C4 107.2(2) . . ?
C1 N1 B1 126.8(2) . . ?
C4 N1 B1 125.94(16) . . ?
N10 N9 C40 112.02(19) . . ?
N10 N9 C32 121.89(16) . . ?
C40 N9 C32 126.1(2) . . ?
C22 N6 C25 106.77(17) . . ?
C22 N6 B2 127.29(18) . . ?
C25 N6 B2 125.90(17) . . ?
C30 N7 C27 107.21(19) . . ?
C30 N7 B2 127.09(19) . . ?
C27 N7 B2 125.67(17) . . ?
C6 C5 C4 120.48(18) . . ?
C6 C5 C10 120.31(16) . . ?
C4 C5 C10 119.05(17) . . ?
N2 C6 C5 120.59(16) . . ?
N2 C6 C7 107.72(17) . . ?
C5 C6 C7 131.65(19) . . ?
C35 C31 C32 116.61(16) . . ?
C35 C31 C26 117.68(16) . . ?
C32 C31 C26 125.46(16) . . ?
N8 C32 N9 114.60(16) . . ?
N8 C32 C31 124.64(17) . . ?
N9 C32 C31 120.76(16) . . ?
N8 C33 C34 121.76(17) . . ?
N8 C33 C36 119.17(18) . . ?
C34 C33 C36 119.07(18) . . ?
N5 N4 C19 111.3(2) . . ?
N5 N4 C11 121.02(17) . . ?
C19 N4 C11 127.6(2) . . ?
C31 C35 C34 121.05(17) . . ?
N1 C4 C5 120.57(17) . . ?
N1 C4 C3 108.02(17) . . ?
C5 C4 C3 131.2(2) . . ?
C42 N10 N9 103.7(2) . . ?
C35 C34 C33 117.37(17) . . ?
C35 C34 C39 123.21(19) . . ?
C33 C34 C39 119.42(18) . . ?
C27 C26 C25 120.72(16) . . ?
C27 C26 C31 119.88(16) . . ?
C25 C26 C31 118.88(16) . . ?
C24 C23 C22 106.93(19) . . ?
C21 N5 N4 103.9(2) . . ?
C26 C27 N7 120.45(17) . . ?
C26 C27 C28 131.58(19) . . ?
N7 C27 C28 107.82(18) . . ?
C37 C36 C33 119.7(2) . . ?
C8 C7 C6 107.14(19) . . ?
C14 C10 C11 116.77(19) . . ?
C14 C10 C5 120.51(19) . . ?
C11 C10 C5 122.53(18) . . ?
C23 C24 C25 107.31(19) . . ?
C11 N3 C12 117.8(2) . . ?
N6 C22 C23 110.73(18) . . ?
N6 C25 C26 120.74(16) . . ?
N6 C25 C24 108.24(16) . . ?
C26 C25 C24 130.84(17) . . ?
C38 C39 C34 119.9(2) . . ?
N3 C11 N4 114.7(2) . . ?
N3 C11 C10 125.0(2) . . ?
N4 C11 C10 120.30(18) . . ?
C7 C8 C9 107.5(2) . . ?
C10 C14 C13 120.5(2) . . ?
N2 C9 C8 110.4(2) . . ?
N1 C1 C2 110.5(2) . . ?
C29 C28 C27 107.2(2) . . ?
F4 B2 F3 109.74(19) . . ?
F4 B2 N6 110.0(2) . . ?
F3 B2 N6 110.25(18) . . ?
F4 B2 N7 110.80(18) . . ?
F3 B2 N7 109.8(2) . . ?
N6 B2 N7 106.16(16) . . ?
C2 C3 C4 107.0(2) . . ?
N3 C12 C13 122.4(2) . . ?
N3 C12 C15 118.2(3) . . ?
C13 C12 C15 119.4(3) . . ?
C39 C38 C37 120.4(2) . . ?
N10 C42 C41 112.2(3) . . ?
N7 C30 C29 110.4(2) . . ?
N5 C21 C20 112.4(3) . . ?
C20 C19 N4 107.0(2) . . ?
C28 C29 C30 107.4(2) . . ?
C36 C37 C38 121.3(2) . . ?
C16 C15 C12 119.8(4) . . ?
C19 C20 C21 105.3(2) . . ?
C3 C2 C1 107.3(2) . . ?
C18 C17 C16 120.9(3) . . ?
C12 C13 C14 117.5(2) . . ?
C12 C13 C18 119.8(2) . . ?
C14 C13 C18 122.7(3) . . ?
F1 B1 F2 109.8(2) . . ?
F1 B1 N1 110.5(2) . . ?
F2 B1 N1 110.41(19) . . ?
F1 B1 N2 110.01(19) . . ?
F2 B1 N2 110.2(2) . . ?
N1 B1 N2 105.85(17) . . ?
N9 C40 C41 106.3(3) . . ?
C17 C18 C13 118.9(4) . . ?
C15 C16 C17 121.2(3) . . ?
C40 C41 C42 105.8(3) . . ?

_refine_diff_density_max         0.181
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.039

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1830256'
_audit_update_record             
;
2018-05-09 deposited with the CCDC.
2018-11-08 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         'C27 H20 B Cl F8 N5 P Ru'
_chemical_formula_sum            'C27 H20 B Cl F8 N5 P Ru'
_chemical_formula_weight         744.78

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'
B B 0.0013 0.0007 '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'
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'
Ru Ru -1.2594 0.8363 '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                   10.8130(15)
_cell_length_b                   17.966(2)
_cell_length_c                   14.1332(18)
_cell_angle_alpha                90
_cell_angle_beta                 100.772(4)
_cell_angle_gamma                90
_cell_volume                     2697.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16510
_cell_measurement_theta_min      3.3340
_cell_measurement_theta_max      24.1460

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.826
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36539
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26746
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.854
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6728
_reflns_number_gt                5520
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_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)+(0.0490P)²+11.7360P] 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         6728
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.24960(3) 0.52338(2) 0.86552(2) 0.01489(9) Uani 1 1 d . . . . .
P1 P 0.22234(12) 0.38996(8) 0.30660(9) 0.0371(3) Uani 1 1 d . . . . .
Cl1 Cl 0.41695(9) 0.43895(5) 0.85127(6) 0.01964(19) Uani 1 1 d . . . . .
F3 F 0.2457(4) 0.4042(5) 0.4179(3) 0.170(4) Uani 1 1 d . . . . .
F1 F 0.2009(2) 0.75425(13) 0.28107(16) 0.0237(5) Uani 1 1 d . . . . .
F6 F 0.1986(3) 0.3706(2) 0.1959(2) 0.0534(9) Uani 1 1 d . . . . .
F8 F 0.2639(5) 0.3063(3) 0.3288(4) 0.107(2) Uani 1 1 d . . . . .
F2 F 0.0916(2) 0.64735(14) 0.24045(15) 0.0247(5) Uani 1 1 d . . . . .
F5 F 0.1801(4) 0.4722(2) 0.2841(6) 0.132(3) Uani 1 1 d . . . . .
F7 F 0.0790(3) 0.3698(2) 0.3097(2) 0.0494(8) Uani 1 1 d . . . . .
F4 F 0.3650(3) 0.4112(2) 0.3019(3) 0.0625(11) Uani 1 1 d . . . . .
N3 N 0.3452(3) 0.60002(16) 0.7859(2) 0.0126(6) Uani 1 1 d . . . . .
N5 N 0.1846(3) 0.49739(18) 0.7245(2) 0.0181(6) Uani 1 1 d . . . . .
N1 N 0.0989(3) 0.69939(18) 0.4005(2) 0.0165(6) Uani 1 1 d . . . . .
N4 N 0.2226(3) 0.54121(17) 0.6565(2) 0.0147(6) Uani 1 1 d . . . . .
N2 N 0.2878(3) 0.63980(18) 0.3564(2) 0.0166(6) Uani 1 1 d . . . . .
C6 C 0.1563(4) 0.6925(2) 0.4975(2) 0.0158(7) Uani 1 1 d . . . . .
C10 C 0.3361(3) 0.6563(2) 0.6280(2) 0.0131(7) Uani 1 1 d . . . . .
C18 C 0.3032(3) 0.6007(2) 0.6905(2) 0.0137(7) Uani 1 1 d . . . . .
C12 C 0.4755(3) 0.7077(2) 0.7660(2) 0.0144(7) Uani 1 1 d . . . . .
C11 C 0.4212(3) 0.7087(2) 0.6667(2) 0.0154(7) Uani 1 1 d . . . . .
H11 H 0.4447 0.7465 0.6266 0.019 Uiso 1 1 calc R U . . .
C17 C 0.4359(3) 0.6514(2) 0.8246(2) 0.0141(7) Uani 1 1 d . . . . .
C7 C 0.0725(4) 0.7202(2) 0.5543(3) 0.0168(7) Uani 1 1 d . . . . .
H7 H 0.0865 0.7219 0.6226 0.020 Uiso 1 1 calc R U . . .
C5 C 0.2774(3) 0.6614(2) 0.5234(2) 0.0140(7) Uani 1 1 d . . . . .
C4 C 0.3424(4) 0.6354(2) 0.4547(2) 0.0161(7) Uani 1 1 d . . . . .
C1 C 0.3620(4) 0.6018(2) 0.3083(3) 0.0228(8) Uani 1 1 d . . . . .
H1 H 0.3466 0.5957 0.2403 0.027 Uiso 1 1 calc R U . . .
C20 C 0.1169(4) 0.4479(2) 0.5791(3) 0.0240(8) Uani 1 1 d . . . . .
H20 H 0.0769 0.4151 0.5300 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1199(4) 0.4416(2) 0.6782(3) 0.0251(9) Uani 1 1 d . . . . .
H21 H 0.0811 0.4029 0.7079 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4937(4) 0.6475(2) 0.9228(2) 0.0176(7) Uani 1 1 d . . . . .
H16 H 0.4721 0.6086 0.9623 0.021 Uiso 1 1 calc R U . . .
C2 C 0.4662(4) 0.5718(2) 0.3717(3) 0.0244(9) Uani 1 1 d . . . . .
H2 H 0.5316 0.5424 0.3546 0.029 Uiso 1 1 calc R U . . .
C9 C -0.0147(4) 0.7313(2) 0.3979(3) 0.0195(8) Uani 1 1 d . . . . .
H9 H -0.0728 0.7430 0.3407 0.023 Uiso 1 1 calc R U . . .
C15 C 0.5813(4) 0.7001(2) 0.9611(3) 0.0205(8) Uani 1 1 d . . . . .
H15 H 0.6193 0.6973 1.0273 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4550(4) 0.5932(2) 0.4632(3) 0.0190(8) Uani 1 1 d . . . . .
H3 H 0.5119 0.5818 0.5212 0.023 Uiso 1 1 calc R U . . .
C19 C 0.1829(4) 0.5104(2) 0.5672(3) 0.0198(8) Uani 1 1 d . . . . .
H19 H 0.1987 0.5293 0.5078 0.024 Uiso 1 1 calc R U . . .
C8 C -0.0347(4) 0.7445(2) 0.4915(3) 0.0205(8) Uani 1 1 d . . . . .
H8 H -0.1075 0.7661 0.5089 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6158(4) 0.7579(2) 0.9047(3) 0.0218(8) Uani 1 1 d . . . . .
H14 H 0.6741 0.7947 0.9332 0.026 Uiso 1 1 calc R U . . .
C22 C 0.0878(4) 0.5847(3) 0.8965(3) 0.0276(9) Uani 1 1 d . . . . .
H22 H 0.0334 0.6192 0.8583 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1954(5) 0.6091(3) 0.9581(3) 0.0303(10) Uani 1 1 d . . . . .
H23 H 0.2170 0.6604 0.9595 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5652(4) 0.7611(2) 0.8079(3) 0.0194(8) Uani 1 1 d . . . . .
H13 H 0.5905 0.7994 0.7692 0.023 Uiso 1 1 calc R U . . .
B1 B 0.1669(4) 0.6858(3) 0.3145(3) 0.0185(8) Uani 1 1 d . . . . .
C27 C 0.0607(5) 0.5081(4) 0.8915(4) 0.0501(17) Uani 1 1 d . . . . .
H27 H -0.0117 0.4913 0.8480 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2730(7) 0.5588(4) 1.0188(4) 0.0617(12) Uani 1 1 d . . . . .
H24 H 0.3443 0.5756 1.0634 0.074 Uiso 1 1 calc R U . . .
C25 C 0.2409(7) 0.4818(4) 1.0107(4) 0.0617(12) Uani 1 1 d . . . . .
H25 H 0.2929 0.4466 1.0497 0.074 Uiso 1 1 calc R U . . .
C26 C 0.1342(7) 0.4571(4) 0.9465(4) 0.0617(12) Uani 1 1 d . . . . .
H26 H 0.1136 0.4056 0.9416 0.074 Uiso 1 1 calc R U . . .


_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
Ru1 N5 2.040(3) . ?
Ru1 C27 2.159(5) . ?
Ru1 N3 2.160(3) . ?
Ru1 C23 2.172(4) . ?
Ru1 C22 2.180(4) . ?
Ru1 C26 2.196(6) . ?
Ru1 C25 2.202(5) . ?
Ru1 C24 2.226(6) . ?
Ru1 Cl1 2.3985(10) . ?
P1 F5 1.562(4) . ?
P1 F3 1.567(4) . ?
P1 F6 1.576(3) . ?
P1 F8 1.583(5) . ?
P1 F7 1.600(3) . ?
P1 F4 1.602(4) . ?
F1 B1 1.391(5) . ?
F2 B1 1.385(5) . ?
N3 C18 1.340(4) . ?
N3 C17 1.383(5) . ?
N5 C21 1.323(5) . ?
N5 N4 1.365(4) . ?
N1 C9 1.349(5) . ?
N1 C6 1.401(4) . ?
N1 B1 1.553(5) . ?
N4 C19 1.372(5) . ?
N4 C18 1.406(5) . ?
N2 C1 1.333(5) . ?
N2 C4 1.406(4) . ?
N2 B1 1.567(6) . ?
C6 C5 1.407(5) . ?
C6 C7 1.409(5) . ?
C10 C11 1.358(5) . ?
C10 C18 1.423(5) . ?
C10 C5 1.498(5) . ?
C12 C13 1.413(5) . ?
C12 C11 1.416(5) . ?
C12 C17 1.424(5) . ?
C11 H11 0.9500 . ?
C17 C16 1.414(5) . ?
C7 C8 1.392(5) . ?
C7 H7 0.9500 . ?
C5 C4 1.382(5) . ?
C4 C3 1.421(5) . ?
C1 C2 1.409(6) . ?
C1 H1 0.9500 . ?
C20 C19 1.357(6) . ?
C20 C21 1.400(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C16 C15 1.376(6) . ?
C16 H16 0.9500 . ?
C2 C3 1.376(5) . ?
C2 H2 0.9500 . ?
C9 C8 1.401(5) . ?
C9 H9 0.9500 . ?
C15 C14 1.401(6) . ?
C15 H15 0.9500 . ?
C3 H3 0.9500 . ?
C19 H19 0.9500 . ?
C8 H8 0.9500 . ?
C14 C13 1.376(5) . ?
C14 H14 0.9500 . ?
C22 C23 1.387(7) . ?
C22 C27 1.407(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(8) . ?
C23 H23 0.9500 . ?
C13 H13 0.9500 . ?
C27 C26 1.358(9) . ?
C27 H27 0.9500 . ?
C24 C25 1.425(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

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
N5 Ru1 C27 88.45(18) . . ?
N5 Ru1 N3 75.42(12) . . ?
C27 Ru1 N3 136.9(2) . . ?
N5 Ru1 C23 131.96(17) . . ?
C27 Ru1 C23 67.49(18) . . ?
N3 Ru1 C23 94.09(15) . . ?
N5 Ru1 C22 99.73(15) . . ?
C27 Ru1 C22 37.8(2) . . ?
N3 Ru1 C22 105.22(15) . . ?
C23 Ru1 C22 37.17(18) . . ?
N5 Ru1 C26 105.0(2) . . ?
C27 Ru1 C26 36.3(2) . . ?
N3 Ru1 C26 172.52(18) . . ?
C23 Ru1 C26 80.0(2) . . ?
C22 Ru1 C26 67.3(2) . . ?
N5 Ru1 C25 140.0(2) . . ?
C27 Ru1 C25 65.9(3) . . ?
N3 Ru1 C25 144.0(2) . . ?
C23 Ru1 C25 67.4(2) . . ?
C22 Ru1 C25 78.98(19) . . ?
C26 Ru1 C25 37.1(3) . . ?
N5 Ru1 C24 166.4(2) . . ?
C27 Ru1 C24 79.0(2) . . ?
N3 Ru1 C24 110.3(2) . . ?
C23 Ru1 C24 37.4(2) . . ?
C22 Ru1 C24 67.0(2) . . ?
C26 Ru1 C24 67.7(3) . . ?
C25 Ru1 C24 37.5(3) . . ?
N5 Ru1 Cl1 84.31(10) . . ?
C27 Ru1 Cl1 133.33(18) . . ?
N3 Ru1 Cl1 85.25(8) . . ?
C23 Ru1 Cl1 142.39(14) . . ?
C22 Ru1 Cl1 169.40(13) . . ?
C26 Ru1 Cl1 102.23(16) . . ?
C25 Ru1 Cl1 91.60(16) . . ?
C24 Ru1 Cl1 108.18(16) . . ?
F5 P1 F3 92.1(4) . . ?
F5 P1 F6 91.1(3) . . ?
F3 P1 F6 176.6(4) . . ?
F5 P1 F8 179.4(3) . . ?
F3 P1 F8 88.2(4) . . ?
F6 P1 F8 88.6(3) . . ?
F5 P1 F7 88.4(2) . . ?
F3 P1 F7 89.1(2) . . ?
F6 P1 F7 89.92(17) . . ?
F8 P1 F7 91.1(2) . . ?
F5 P1 F4 90.8(2) . . ?
F3 P1 F4 91.5(3) . . ?
F6 P1 F4 89.48(18) . . ?
F8 P1 F4 89.7(2) . . ?
F7 P1 F4 179.0(2) . . ?
C18 N3 C17 118.3(3) . . ?
C18 N3 Ru1 115.1(2) . . ?
C17 N3 Ru1 126.3(2) . . ?
C21 N5 N4 106.8(3) . . ?
C21 N5 Ru1 135.3(3) . . ?
N4 N5 Ru1 117.5(2) . . ?
C9 N1 C6 107.4(3) . . ?
C9 N1 B1 127.4(3) . . ?
C6 N1 B1 124.3(3) . . ?
N5 N4 C19 109.4(3) . . ?
N5 N4 C18 116.5(3) . . ?
C19 N4 C18 133.6(3) . . ?
C1 N2 C4 107.1(3) . . ?
C1 N2 B1 128.1(3) . . ?
C4 N2 B1 124.7(3) . . ?
N1 C6 C5 120.7(3) . . ?
N1 C6 C7 108.1(3) . . ?
C5 C6 C7 131.2(3) . . ?
C11 C10 C18 117.7(3) . . ?
C11 C10 C5 119.0(3) . . ?
C18 C10 C5 123.2(3) . . ?
N3 C18 N4 114.2(3) . . ?
N3 C18 C10 123.7(3) . . ?
N4 C18 C10 122.1(3) . . ?
C13 C12 C11 122.2(3) . . ?
C13 C12 C17 119.7(3) . . ?
C11 C12 C17 118.1(3) . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
N3 C17 C16 120.4(3) . . ?
N3 C17 C12 120.8(3) . . ?
C16 C17 C12 118.8(3) . . ?
C8 C7 C6 107.2(3) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 C10 119.7(3) . . ?
C6 C5 C10 118.9(3) . . ?
C5 C4 N2 120.0(3) . . ?
C5 C4 C3 131.4(3) . . ?
N2 C4 C3 108.0(3) . . ?
N2 C1 C2 110.9(3) . . ?
N2 C1 H1 124.5 . . ?
C2 C1 H1 124.5 . . ?
C19 C20 C21 106.1(4) . . ?
C19 C20 H20 127.0 . . ?
C21 C20 H20 127.0 . . ?
N5 C21 C20 110.2(4) . . ?
N5 C21 H21 124.9 . . ?
C20 C21 H21 124.9 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C3 C2 C1 106.9(4) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
N1 C9 C8 110.3(3) . . ?
N1 C9 H9 124.9 . . ?
C8 C9 H9 124.9 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C2 C3 C4 107.1(4) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
C20 C19 N4 107.5(3) . . ?
C20 C19 H19 126.2 . . ?
N4 C19 H19 126.2 . . ?
C7 C8 C9 106.9(4) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C23 C22 C27 118.8(5) . . ?
C23 C22 Ru1 71.1(2) . . ?
C27 C22 Ru1 70.3(3) . . ?
C23 C22 H22 120.6 . . ?
C27 C22 H22 120.6 . . ?
Ru1 C22 H22 130.6 . . ?
C22 C23 C24 120.9(5) . . ?
C22 C23 Ru1 71.7(2) . . ?
C24 C23 Ru1 73.4(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
Ru1 C23 H23 127.4 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
F2 B1 F1 109.8(3) . . ?
F2 B1 N1 111.9(3) . . ?
F1 B1 N1 108.7(3) . . ?
F2 B1 N2 110.7(3) . . ?
F1 B1 N2 109.9(3) . . ?
N1 B1 N2 105.7(3) . . ?
C26 C27 C22 122.5(6) . . ?
C26 C27 Ru1 73.3(3) . . ?
C22 C27 Ru1 71.9(3) . . ?
C26 C27 H27 118.7 . . ?
C22 C27 H27 118.7 . . ?
Ru1 C27 H27 128.5 . . ?
C23 C24 C25 117.8(7) . . ?
C23 C24 Ru1 69.2(3) . . ?
C25 C24 Ru1 70.3(4) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
Ru1 C24 H24 131.9 . . ?
C26 C25 C24 121.2(6) . . ?
C26 C25 Ru1 71.2(3) . . ?
C24 C25 Ru1 72.1(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
Ru1 C25 H25 129.9 . . ?
C27 C26 C25 118.7(7) . . ?
C27 C26 Ru1 70.4(3) . . ?
C25 C26 Ru1 71.7(4) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
Ru1 C26 H26 129.6 . . ?

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
C21 N5 N4 C19 -1.5(4) . . . . ?
Ru1 N5 N4 C19 172.6(3) . . . . ?
C21 N5 N4 C18 -174.4(3) . . . . ?
Ru1 N5 N4 C18 -0.3(4) . . . . ?
C9 N1 C6 C5 -179.4(3) . . . . ?
B1 N1 C6 C5 -9.6(5) . . . . ?
C9 N1 C6 C7 1.0(4) . . . . ?
B1 N1 C6 C7 170.9(3) . . . . ?
C17 N3 C18 N4 172.8(3) . . . . ?
Ru1 N3 C18 N4 -12.5(4) . . . . ?
C17 N3 C18 C10 -7.1(5) . . . . ?
Ru1 N3 C18 C10 167.5(3) . . . . ?
N5 N4 C18 N3 8.7(5) . . . . ?
C19 N4 C18 N3 -162.1(4) . . . . ?
N5 N4 C18 C10 -171.4(3) . . . . ?
C19 N4 C18 C10 17.9(6) . . . . ?
C11 C10 C18 N3 4.4(5) . . . . ?
C5 C10 C18 N3 -172.9(3) . . . . ?
C11 C10 C18 N4 -175.6(3) . . . . ?
C5 C10 C18 N4 7.2(5) . . . . ?
C18 C10 C11 C12 0.2(5) . . . . ?
C5 C10 C11 C12 177.5(3) . . . . ?
C13 C12 C11 C10 179.4(4) . . . . ?
C17 C12 C11 C10 -1.6(5) . . . . ?
C18 N3 C17 C16 -172.7(3) . . . . ?
Ru1 N3 C17 C16 13.3(5) . . . . ?
C18 N3 C17 C12 5.4(5) . . . . ?
Ru1 N3 C17 C12 -168.5(3) . . . . ?
C13 C12 C17 N3 177.8(3) . . . . ?
C11 C12 C17 N3 -1.3(5) . . . . ?
C13 C12 C17 C16 -4.0(5) . . . . ?
C11 C12 C17 C16 176.9(3) . . . . ?
N1 C6 C7 C8 -0.7(4) . . . . ?
C5 C6 C7 C8 179.8(4) . . . . ?
N1 C6 C5 C4 -1.4(5) . . . . ?
C7 C6 C5 C4 178.0(4) . . . . ?
N1 C6 C5 C10 179.0(3) . . . . ?
C7 C6 C5 C10 -1.6(6) . . . . ?
C11 C10 C5 C4 81.1(5) . . . . ?
C18 C10 C5 C4 -101.7(4) . . . . ?
C11 C10 C5 C6 -99.3(4) . . . . ?
C18 C10 C5 C6 77.9(5) . . . . ?
C6 C5 C4 N2 0.2(5) . . . . ?
C10 C5 C4 N2 179.8(3) . . . . ?
C6 C5 C4 C3 -169.7(4) . . . . ?
C10 C5 C4 C3 9.9(6) . . . . ?
C1 N2 C4 C5 -171.4(3) . . . . ?
B1 N2 C4 C5 12.1(5) . . . . ?
C1 N2 C4 C3 0.7(4) . . . . ?
B1 N2 C4 C3 -175.8(3) . . . . ?
C4 N2 C1 C2 -0.2(4) . . . . ?
B1 N2 C1 C2 176.1(4) . . . . ?
N4 N5 C21 C20 1.0(5) . . . . ?
Ru1 N5 C21 C20 -171.6(3) . . . . ?
C19 C20 C21 N5 -0.1(5) . . . . ?
N3 C17 C16 C15 -178.2(3) . . . . ?
C12 C17 C16 C15 3.6(5) . . . . ?
N2 C1 C2 C3 -0.4(5) . . . . ?
C6 N1 C9 C8 -1.0(4) . . . . ?
B1 N1 C9 C8 -170.4(4) . . . . ?
C17 C16 C15 C14 -0.4(6) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C5 C4 C3 C2 169.9(4) . . . . ?
N2 C4 C3 C2 -0.9(4) . . . . ?
C21 C20 C19 N4 -0.9(5) . . . . ?
N5 N4 C19 C20 1.5(5) . . . . ?
C18 N4 C19 C20 172.7(4) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
N1 C9 C8 C7 0.5(4) . . . . ?
C16 C15 C14 C13 -2.4(6) . . . . ?
C27 C22 C23 C24 -3.4(6) . . . . ?
Ru1 C22 C23 C24 -56.8(4) . . . . ?
C27 C22 C23 Ru1 53.4(3) . . . . ?
C15 C14 C13 C12 2.0(6) . . . . ?
C11 C12 C13 C14 -179.7(4) . . . . ?
C17 C12 C13 C14 1.3(6) . . . . ?
C9 N1 B1 F2 -53.5(5) . . . . ?
C6 N1 B1 F2 138.7(4) . . . . ?
C9 N1 B1 F1 68.0(5) . . . . ?
C6 N1 B1 F1 -99.8(4) . . . . ?
C9 N1 B1 N2 -174.1(3) . . . . ?
C6 N1 B1 N2 18.1(5) . . . . ?
C1 N2 B1 F2 43.4(5) . . . . ?
C4 N2 B1 F2 -140.9(3) . . . . ?
C1 N2 B1 F1 -78.1(5) . . . . ?
C4 N2 B1 F1 97.6(4) . . . . ?
C1 N2 B1 N1 164.7(4) . . . . ?
C4 N2 B1 N1 -19.5(5) . . . . ?
C23 C22 C27 C26 1.7(7) . . . . ?
Ru1 C22 C27 C26 55.4(4) . . . . ?
C23 C22 C27 Ru1 -53.8(4) . . . . ?
C22 C23 C24 C25 3.3(6) . . . . ?
Ru1 C23 C24 C25 -52.7(4) . . . . ?
C22 C23 C24 Ru1 56.0(3) . . . . ?
C23 C24 C25 C26 -1.5(7) . . . . ?
Ru1 C24 C25 C26 -53.7(4) . . . . ?
C23 C24 C25 Ru1 52.2(4) . . . . ?
C22 C27 C26 C25 0.1(7) . . . . ?
Ru1 C27 C26 C25 54.9(4) . . . . ?
C22 C27 C26 Ru1 -54.8(4) . . . . ?
C24 C25 C26 C27 -0.1(7) . . . . ?
Ru1 C25 C26 C27 -54.3(4) . . . . ?
C24 C25 C26 Ru1 54.1(4) . . . . ?

_refine_diff_density_max         2.131
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1830257'
_audit_update_record             
;
2018-05-09 deposited with the CCDC.
2018-11-08 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         'C32 H30 B Cl F8 N5 O P Ru'
_chemical_formula_sum            'C32 H30 B Cl F8 N5 O P Ru'
_chemical_formula_weight         830.91

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'
B B 0.0013 0.0007 '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'
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'
O O 0.0106 0.0060 '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'
Ru Ru -1.2594 0.8363 '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                   13.7620(15)
_cell_length_b                   16.0418(18)
_cell_length_c                   14.7750(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.016(3)
_cell_angle_gamma                90
_cell_volume                     3261.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11640
_cell_measurement_theta_min      3.3525
_cell_measurement_theta_max      24.1345

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    0.695
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32109
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.480
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8096
_reflns_number_gt                6782
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0350P)²+3.3143P] 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         8096
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ru1 Ru 0.16322(2) 0.64726(2) 0.15047(2) 0.01047(5) Uani 1 1 d . . . . .
Cl1 Cl 0.06057(4) 0.73790(3) 0.23578(4) 0.02059(12) Uani 1 1 d . . . . .
P1 P 0.36614(4) 0.99663(3) 0.18555(4) 0.02042(12) Uani 1 1 d . . . . .
F1 F 0.26055(9) 0.18986(8) 0.51762(9) 0.0229(3) Uani 1 1 d . . . . .
F2 F 0.11024(10) 0.15652(8) 0.46786(10) 0.0246(3) Uani 1 1 d . . . . .
F4 F 0.30961(11) 0.93229(9) 0.12050(11) 0.0334(4) Uani 1 1 d . . . . .
F7 F 0.42030(11) 1.06175(10) 0.24953(11) 0.0347(4) Uani 1 1 d . . . . .
O1 O 0.49481(11) 0.76488(9) 0.48138(11) 0.0212(3) Uani 1 1 d . . . . .
F5 F 0.46208(11) 0.98509(9) 0.12528(12) 0.0376(4) Uani 1 1 d . . . . .
F6 F 0.33348(12) 1.07154(9) 0.12099(11) 0.0379(4) Uani 1 1 d . . . . .
F8 F 0.26865(12) 1.00720(11) 0.24364(13) 0.0465(5) Uani 1 1 d . . . . .
N4 N 0.10333(12) 0.49916(10) 0.25198(12) 0.0122(3) Uani 1 1 d . . . . .
N5 N 0.07083(12) 0.55123(10) 0.18558(12) 0.0128(3) Uani 1 1 d . . . . .
N3 N 0.21619(12) 0.60224(10) 0.27678(12) 0.0117(3) Uani 1 1 d . . . . .
N2 N 0.21238(12) 0.24331(10) 0.37171(12) 0.0138(3) Uani 1 1 d . . . . .
F3 F 0.39918(15) 0.92164(10) 0.24798(13) 0.0555(5) Uani 1 1 d . . . . .
N1 N 0.14093(12) 0.29860(10) 0.51324(12) 0.0135(3) Uani 1 1 d . . . . .
C18 C 0.18522(14) 0.52671(12) 0.30148(14) 0.0117(4) Uani 1 1 d . . . . .
C12 C 0.33531(14) 0.59736(12) 0.39756(14) 0.0130(4) Uani 1 1 d . . . . .
C17 C 0.28753(14) 0.64065(12) 0.32751(14) 0.0125(4) Uani 1 1 d . . . . .
C11 C 0.30544(14) 0.51493(12) 0.41670(15) 0.0140(4) Uani 1 1 d . . . . .
H11 H 0.3388 0.4838 0.4617 0.017 Uiso 1 1 calc R U . . .
C28 C 0.26258(14) 0.73878(12) 0.08659(14) 0.0142(4) Uani 1 1 d . . . . .
H28 H 0.2923 0.7875 0.1104 0.017 Uiso 1 1 calc R U . . .
C10 C 0.22874(14) 0.47905(12) 0.37113(14) 0.0126(4) Uani 1 1 d . . . . .
C5 C 0.20152(14) 0.39204(12) 0.39762(14) 0.0125(4) Uani 1 1 d . . . . .
C25 C 0.17700(15) 0.59346(13) 0.01722(14) 0.0160(4) Uani 1 1 d . . . . .
H25 H 0.1468 0.5445 -0.0056 0.019 Uiso 1 1 calc R U . . .
C16 C 0.31174(15) 0.72541(12) 0.31223(15) 0.0161(4) Uani 1 1 d . . . . .
H16 H 0.2799 0.7560 0.2658 0.019 Uiso 1 1 calc R U . . .
C26 C 0.26926(15) 0.58652(12) 0.05940(14) 0.0145(4) Uani 1 1 d . . . . .
C13 C 0.40899(15) 0.63626(12) 0.44905(15) 0.0153(4) Uani 1 1 d . . . . .
H13 H 0.4435 0.6059 0.4939 0.018 Uiso 1 1 calc R U . . .
C14 C 0.43004(14) 0.71874(13) 0.43330(15) 0.0156(4) Uani 1 1 d . . . . .
C27 C 0.30926(15) 0.66084(12) 0.09553(15) 0.0144(4) Uani 1 1 d . . . . .
H27 H 0.3695 0.6581 0.1268 0.017 Uiso 1 1 calc R U . . .
C6 C 0.22906(14) 0.32537(12) 0.34324(14) 0.0136(4) Uani 1 1 d . . . . .
C31 C 0.39462(16) 0.49621(14) 0.13890(17) 0.0226(5) Uani 1 1 d . . . . .
H31A H 0.4235 0.4404 0.1387 0.034 Uiso 1 1 calc R U . . .
H31B H 0.4454 0.5379 0.1282 0.034 Uiso 1 1 calc R U . . .
H31C H 0.3640 0.5066 0.1977 0.034 Uiso 1 1 calc R U . . .
C15 C 0.38093(16) 0.76296(13) 0.36441(15) 0.0184(4) Uani 1 1 d . . . . .
H15 H 0.3963 0.8199 0.3542 0.022 Uiso 1 1 calc R U . . .
C19 C 0.03841(14) 0.43530(12) 0.26453(15) 0.0152(4) Uani 1 1 d . . . . .
H19 H 0.0443 0.3910 0.3069 0.018 Uiso 1 1 calc R U . . .
C4 C 0.15597(14) 0.37927(12) 0.48078(15) 0.0132(4) Uani 1 1 d . . . . .
C1 C 0.09672(15) 0.30468(13) 0.59410(15) 0.0168(4) Uani 1 1 d . . . . .
H1 H 0.0793 0.2588 0.6314 0.020 Uiso 1 1 calc R U . . .
C9 C 0.24438(16) 0.19285(13) 0.30583(16) 0.0192(4) Uani 1 1 d . . . . .
H9 H 0.2424 0.1337 0.3081 0.023 Uiso 1 1 calc R U . . .
C23 C 0.17105(15) 0.74447(13) 0.04199(15) 0.0163(4) Uani 1 1 d . . . . .
C21 C -0.01331(15) 0.52049(12) 0.15714(15) 0.0163(4) Uani 1 1 d . . . . .
H21 H -0.0526 0.5445 0.1111 0.020 Uiso 1 1 calc R U . . .
C20 C -0.03605(15) 0.44715(12) 0.20502(16) 0.0172(4) Uani 1 1 d . . . . .
H20 H -0.0918 0.4130 0.1974 0.021 Uiso 1 1 calc R U . . .
C2 C 0.07998(16) 0.38908(13) 0.61552(16) 0.0187(4) Uani 1 1 d . . . . .
H2 H 0.0491 0.4099 0.6683 0.022 Uiso 1 1 calc R U . . .
C7 C 0.27232(16) 0.32182(13) 0.25665(15) 0.0188(4) Uani 1 1 d . . . . .
H7 H 0.2918 0.3682 0.2210 0.023 Uiso 1 1 calc R U . . .
C3 C 0.11713(15) 0.43556(13) 0.54507(15) 0.0170(4) Uani 1 1 d . . . . .
H3 H 0.1167 0.4946 0.5405 0.020 Uiso 1 1 calc R U . . .
C8 C 0.28108(17) 0.23917(14) 0.23326(16) 0.0224(5) Uani 1 1 d . . . . .
H8 H 0.3070 0.2177 0.1784 0.027 Uiso 1 1 calc R U . . .
C224 C 0.12814(15) 0.67114(13) 0.00785(15) 0.0169(4) Uani 1 1 d . . . . .
H224 H 0.0667 0.6736 -0.0214 0.020 Uiso 1 1 calc R U . . .
C29 C 0.31845(16) 0.50202(12) 0.06456(16) 0.0179(4) Uani 1 1 d . . . . .
H29 H 0.2675 0.4590 0.0765 0.021 Uiso 1 1 calc R U . . .
C22 C 0.54449(17) 0.72303(15) 0.55354(18) 0.0269(5) Uani 1 1 d . . . . .
H22A H 0.5891 0.7620 0.5833 0.040 Uiso 1 1 calc R U . . .
H22B H 0.4970 0.7025 0.5976 0.040 Uiso 1 1 calc R U . . .
H22C H 0.5814 0.6759 0.5290 0.040 Uiso 1 1 calc R U . . .
C30 C 0.36340(18) 0.48430(14) -0.02871(17) 0.0250(5) Uani 1 1 d . . . . .
H30A H 0.3959 0.4299 -0.0276 0.037 Uiso 1 1 calc R U . . .
H30B H 0.3121 0.4839 -0.0747 0.037 Uiso 1 1 calc R U . . .
H30C H 0.4109 0.5278 -0.0432 0.037 Uiso 1 1 calc R U . . .
C32 C 0.11941(16) 0.82643(13) 0.03704(18) 0.0227(5) Uani 1 1 d . . . . .
H32A H 0.1603 0.8699 0.0639 0.034 Uiso 1 1 calc R U . . .
H32B H 0.1062 0.8402 -0.0264 0.034 Uiso 1 1 calc R U . . .
H32C H 0.0580 0.8228 0.0703 0.034 Uiso 1 1 calc R U . . .
B1 B 0.18098(17) 0.21819(13) 0.46906(17) 0.0150(5) 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
Ru1 N5 2.0638(16) . ?
Ru1 N3 2.1294(17) . ?
Ru1 C25 2.158(2) . ?
Ru1 C27 2.179(2) . ?
Ru1 C224 2.195(2) . ?
Ru1 C26 2.212(2) . ?
Ru1 C28 2.2174(19) . ?
Ru1 C23 2.239(2) . ?
Ru1 Cl1 2.3873(5) . ?
P1 F3 1.5826(17) . ?
P1 F7 1.5938(16) . ?
P1 F6 1.5987(16) . ?
P1 F8 1.6019(17) . ?
P1 F5 1.6035(16) . ?
P1 F4 1.6106(15) . ?
F1 B1 1.386(3) . ?
F2 B1 1.388(3) . ?
O1 C14 1.359(2) . ?
O1 C22 1.433(3) . ?
N4 N5 1.364(2) . ?
N4 C19 1.372(2) . ?
N4 C18 1.414(3) . ?
N5 C21 1.327(3) . ?
N3 C18 1.335(2) . ?
N3 C17 1.380(3) . ?
N2 C9 1.340(3) . ?
N2 C6 1.401(2) . ?
N2 B1 1.555(3) . ?
N1 C1 1.344(3) . ?
N1 C4 1.396(2) . ?
N1 B1 1.547(3) . ?
C18 C10 1.415(3) . ?
C12 C17 1.409(3) . ?
C12 C13 1.413(3) . ?
C12 C11 1.413(3) . ?
C17 C16 1.418(3) . ?
C11 C10 1.378(3) . ?
C11 H11 0.9500 . ?
C28 C27 1.412(3) . ?
C28 C23 1.424(3) . ?
C28 H28 0.9500 . ?
C10 C5 1.497(3) . ?
C5 C6 1.390(3) . ?
C5 C4 1.395(3) . ?
C25 C26 1.419(3) . ?
C25 C224 1.423(3) . ?
C25 H25 0.9500 . ?
C16 C15 1.365(3) . ?
C16 H16 0.9500 . ?
C26 C27 1.418(3) . ?
C26 C29 1.517(3) . ?
C13 C14 1.374(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(3) . ?
C27 H27 0.9500 . ?
C6 C7 1.412(3) . ?
C31 C29 1.521(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C15 H15 0.9500 . ?
C19 C20 1.363(3) . ?
C19 H19 0.9500 . ?
C4 C3 1.415(3) . ?
C1 C2 1.409(3) . ?
C1 H1 0.9500 . ?
C9 C8 1.399(3) . ?
C9 H9 0.9500 . ?
C23 C224 1.410(3) . ?
C23 C32 1.496(3) . ?
C21 C20 1.408(3) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C7 C8 1.376(3) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C224 H224 0.9500 . ?
C29 C30 1.537(3) . ?
C29 H29 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ru1 N3 74.78(6) . . ?
N5 Ru1 C25 89.15(7) . . ?
N3 Ru1 C25 129.33(7) . . ?
N5 Ru1 C27 137.46(7) . . ?
N3 Ru1 C27 92.57(7) . . ?
C25 Ru1 C27 67.59(8) . . ?
N5 Ru1 C224 103.66(7) . . ?
N3 Ru1 C224 167.28(7) . . ?
C25 Ru1 C224 38.13(8) . . ?
C27 Ru1 C224 80.07(8) . . ?
N5 Ru1 C26 103.34(7) . . ?
N3 Ru1 C26 99.09(7) . . ?
C25 Ru1 C26 37.86(8) . . ?
C27 Ru1 C26 37.67(7) . . ?
C224 Ru1 C26 68.76(8) . . ?
N5 Ru1 C28 168.89(7) . . ?
N3 Ru1 C28 112.74(7) . . ?
C25 Ru1 C28 79.75(8) . . ?
C27 Ru1 C28 37.45(7) . . ?
C224 Ru1 C28 67.13(8) . . ?
C26 Ru1 C28 68.01(7) . . ?
N5 Ru1 C23 136.86(7) . . ?
N3 Ru1 C23 147.89(7) . . ?
C25 Ru1 C23 67.74(8) . . ?
C27 Ru1 C23 67.60(8) . . ?
C224 Ru1 C23 37.05(8) . . ?
C26 Ru1 C23 80.76(8) . . ?
C28 Ru1 C23 37.28(7) . . ?
N5 Ru1 Cl1 87.55(5) . . ?
N3 Ru1 Cl1 86.92(5) . . ?
C25 Ru1 Cl1 141.02(6) . . ?
C27 Ru1 Cl1 132.99(5) . . ?
C224 Ru1 Cl1 105.70(6) . . ?
C26 Ru1 Cl1 168.59(5) . . ?
C28 Ru1 Cl1 100.75(6) . . ?
C23 Ru1 Cl1 88.99(6) . . ?
F3 P1 F7 91.05(10) . . ?
F3 P1 F6 179.00(11) . . ?
F7 P1 F6 89.57(8) . . ?
F3 P1 F8 90.50(11) . . ?
F7 P1 F8 90.25(9) . . ?
F6 P1 F8 90.27(10) . . ?
F3 P1 F5 89.97(10) . . ?
F7 P1 F5 91.15(9) . . ?
F6 P1 F5 89.24(10) . . ?
F8 P1 F5 178.51(10) . . ?
F3 P1 F4 89.96(10) . . ?
F7 P1 F4 178.77(9) . . ?
F6 P1 F4 89.43(8) . . ?
F8 P1 F4 89.03(9) . . ?
F5 P1 F4 89.55(8) . . ?
C14 O1 C22 116.52(16) . . ?
N5 N4 C19 109.94(16) . . ?
N5 N4 C18 116.22(15) . . ?
C19 N4 C18 133.03(18) . . ?
C21 N5 N4 106.63(16) . . ?
C21 N5 Ru1 137.35(15) . . ?
N4 N5 Ru1 115.85(12) . . ?
C18 N3 C17 118.93(17) . . ?
C18 N3 Ru1 115.98(13) . . ?
C17 N3 Ru1 124.60(13) . . ?
C9 N2 C6 107.18(18) . . ?
C9 N2 B1 127.35(17) . . ?
C6 N2 B1 124.53(17) . . ?
C1 N1 C4 107.78(17) . . ?
C1 N1 B1 126.64(17) . . ?
C4 N1 B1 125.12(17) . . ?
N3 C18 N4 113.37(17) . . ?
N3 C18 C10 123.64(18) . . ?
N4 C18 C10 122.99(17) . . ?
C17 C12 C13 120.84(18) . . ?
C17 C12 C11 118.18(18) . . ?
C13 C12 C11 120.95(19) . . ?
N3 C17 C12 120.71(17) . . ?
N3 C17 C16 120.58(18) . . ?
C12 C17 C16 118.67(18) . . ?
C10 C11 C12 121.05(19) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C27 C28 C23 120.16(18) . . ?
C27 C28 Ru1 69.79(11) . . ?
C23 C28 Ru1 72.19(11) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
Ru1 C28 H28 130.8 . . ?
C11 C10 C18 116.99(17) . . ?
C11 C10 C5 116.96(18) . . ?
C18 C10 C5 126.01(18) . . ?
C6 C5 C4 121.25(18) . . ?
C6 C5 C10 119.85(18) . . ?
C4 C5 C10 118.67(18) . . ?
C26 C25 C224 122.31(19) . . ?
C26 C25 Ru1 73.11(12) . . ?
C224 C25 Ru1 72.35(12) . . ?
C26 C25 H25 118.8 . . ?
C224 C25 H25 118.8 . . ?
Ru1 C25 H25 128.0 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C27 C26 C25 116.54(18) . . ?
C27 C26 C29 124.01(19) . . ?
C25 C26 C29 119.45(18) . . ?
C27 C26 Ru1 69.91(11) . . ?
C25 C26 Ru1 69.03(12) . . ?
C29 C26 Ru1 131.12(15) . . ?
C14 C13 C12 119.03(19) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
O1 C14 C13 125.0(2) . . ?
O1 C14 C15 114.63(18) . . ?
C13 C14 C15 120.31(19) . . ?
C28 C27 C26 122.20(19) . . ?
C28 C27 Ru1 72.76(11) . . ?
C26 C27 Ru1 72.42(11) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
Ru1 C27 H27 128.3 . . ?
C5 C6 N2 120.30(19) . . ?
C5 C6 C7 132.03(19) . . ?
N2 C6 C7 107.66(17) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C15 C14 121.25(19) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C20 C19 N4 107.35(18) . . ?
C20 C19 H19 126.3 . . ?
N4 C19 H19 126.3 . . ?
C5 C4 N1 120.38(18) . . ?
C5 C4 C3 131.87(18) . . ?
N1 C4 C3 107.75(18) . . ?
N1 C1 C2 110.07(19) . . ?
N1 C1 H1 125.0 . . ?
C2 C1 H1 125.0 . . ?
N2 C9 C8 110.77(19) . . ?
N2 C9 H9 124.6 . . ?
C8 C9 H9 124.6 . . ?
C224 C23 C28 118.84(19) . . ?
C224 C23 C32 121.13(19) . . ?
C28 C23 C32 119.93(19) . . ?
C224 C23 Ru1 69.79(12) . . ?
C28 C23 Ru1 70.54(11) . . ?
C32 C23 Ru1 128.61(16) . . ?
N5 C21 C20 110.21(19) . . ?
N5 C21 H21 124.9 . . ?
C20 C21 H21 124.9 . . ?
C19 C20 C21 105.87(18) . . ?
C19 C20 H20 127.1 . . ?
C21 C20 H20 127.1 . . ?
C3 C2 C1 106.82(19) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C8 C7 C6 107.66(19) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
C2 C3 C4 107.57(18) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C7 C8 C9 106.7(2) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
C23 C224 C25 119.89(19) . . ?
C23 C224 Ru1 73.15(12) . . ?
C25 C224 Ru1 69.51(12) . . ?
C23 C224 H224 120.1 . . ?
C25 C224 H224 120.1 . . ?
Ru1 C224 H224 129.7 . . ?
C26 C29 C31 113.49(18) . . ?
C26 C29 C30 107.44(18) . . ?
C31 C29 C30 111.02(18) . . ?
C26 C29 H29 108.2 . . ?
C31 C29 H29 108.2 . . ?
C30 C29 H29 108.2 . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 B1 F2 109.09(17) . . ?
F1 B1 N1 109.66(18) . . ?
F2 B1 N1 110.47(17) . . ?
F1 B1 N2 110.13(17) . . ?
F2 B1 N2 111.59(18) . . ?
N1 B1 N2 105.86(16) . . ?

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
C19 N4 N5 C21 0.1(2) . . . . ?
C18 N4 N5 C21 -170.93(17) . . . . ?
C19 N4 N5 Ru1 -176.00(13) . . . . ?
C18 N4 N5 Ru1 12.9(2) . . . . ?
C17 N3 C18 N4 171.78(17) . . . . ?
Ru1 N3 C18 N4 -15.9(2) . . . . ?
C17 N3 C18 C10 -7.3(3) . . . . ?
Ru1 N3 C18 C10 164.94(15) . . . . ?
N5 N4 C18 N3 2.2(2) . . . . ?
C19 N4 C18 N3 -166.2(2) . . . . ?
N5 N4 C18 C10 -178.64(17) . . . . ?
C19 N4 C18 C10 12.9(3) . . . . ?
C18 N3 C17 C12 7.5(3) . . . . ?
Ru1 N3 C17 C12 -164.04(14) . . . . ?
C18 N3 C17 C16 -170.21(19) . . . . ?
Ru1 N3 C17 C16 18.2(3) . . . . ?
C13 C12 C17 N3 179.41(18) . . . . ?
C11 C12 C17 N3 -2.5(3) . . . . ?
C13 C12 C17 C16 -2.8(3) . . . . ?
C11 C12 C17 C16 175.27(19) . . . . ?
C17 C12 C11 C10 -3.0(3) . . . . ?
C13 C12 C11 C10 175.1(2) . . . . ?
C12 C11 C10 C18 3.3(3) . . . . ?
C12 C11 C10 C5 -178.83(18) . . . . ?
N3 C18 C10 C11 1.9(3) . . . . ?
N4 C18 C10 C11 -177.12(18) . . . . ?
N3 C18 C10 C5 -175.69(19) . . . . ?
N4 C18 C10 C5 5.3(3) . . . . ?
C11 C10 C5 C6 -102.6(2) . . . . ?
C18 C10 C5 C6 75.0(3) . . . . ?
C11 C10 C5 C4 72.0(2) . . . . ?
C18 C10 C5 C4 -110.4(2) . . . . ?
N3 C17 C16 C15 178.5(2) . . . . ?
C12 C17 C16 C15 0.7(3) . . . . ?
C224 C25 C26 C27 2.5(3) . . . . ?
Ru1 C25 C26 C27 -52.94(17) . . . . ?
C224 C25 C26 C29 -178.2(2) . . . . ?
Ru1 C25 C26 C29 126.32(18) . . . . ?
C224 C25 C26 Ru1 55.47(19) . . . . ?
C17 C12 C13 C14 3.6(3) . . . . ?
C11 C12 C13 C14 -174.5(2) . . . . ?
C22 O1 C14 C13 0.3(3) . . . . ?
C22 O1 C14 C15 178.4(2) . . . . ?
C12 C13 C14 O1 175.9(2) . . . . ?
C12 C13 C14 C15 -2.2(3) . . . . ?
C23 C28 C27 C26 1.5(3) . . . . ?
Ru1 C28 C27 C26 55.31(18) . . . . ?
C23 C28 C27 Ru1 -53.77(18) . . . . ?
C25 C26 C27 C28 -3.0(3) . . . . ?
C29 C26 C27 C28 177.81(19) . . . . ?
Ru1 C26 C27 C28 -55.46(18) . . . . ?
C25 C26 C27 Ru1 52.50(17) . . . . ?
C29 C26 C27 Ru1 -126.7(2) . . . . ?
C4 C5 C6 N2 -0.7(3) . . . . ?
C10 C5 C6 N2 173.73(18) . . . . ?
C4 C5 C6 C7 177.5(2) . . . . ?
C10 C5 C6 C7 -8.0(3) . . . . ?
C9 N2 C6 C5 178.92(19) . . . . ?
B1 N2 C6 C5 -11.5(3) . . . . ?
C9 N2 C6 C7 0.3(2) . . . . ?
B1 N2 C6 C7 169.87(18) . . . . ?
C17 C16 C15 C14 0.6(3) . . . . ?
O1 C14 C15 C16 -178.1(2) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
N5 N4 C19 C20 0.1(2) . . . . ?
C18 N4 C19 C20 169.1(2) . . . . ?
C6 C5 C4 N1 2.9(3) . . . . ?
C10 C5 C4 N1 -171.59(17) . . . . ?
C6 C5 C4 C3 -176.3(2) . . . . ?
C10 C5 C4 C3 9.2(3) . . . . ?
C1 N1 C4 C5 179.59(19) . . . . ?
B1 N1 C4 C5 7.0(3) . . . . ?
C1 N1 C4 C3 -1.1(2) . . . . ?
B1 N1 C4 C3 -173.60(18) . . . . ?
C4 N1 C1 C2 1.2(2) . . . . ?
B1 N1 C1 C2 173.64(19) . . . . ?
C6 N2 C9 C8 -0.7(2) . . . . ?
B1 N2 C9 C8 -169.94(19) . . . . ?
C27 C28 C23 C224 0.5(3) . . . . ?
Ru1 C28 C23 C224 -52.21(18) . . . . ?
C27 C28 C23 C32 176.7(2) . . . . ?
Ru1 C28 C23 C32 124.1(2) . . . . ?
C27 C28 C23 Ru1 52.67(18) . . . . ?
N4 N5 C21 C20 -0.3(2) . . . . ?
Ru1 N5 C21 C20 174.52(16) . . . . ?
N4 C19 C20 C21 -0.3(2) . . . . ?
N5 C21 C20 C19 0.4(3) . . . . ?
N1 C1 C2 C3 -0.9(3) . . . . ?
C5 C6 C7 C8 -178.1(2) . . . . ?
N2 C6 C7 C8 0.3(2) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C5 C4 C3 C2 179.7(2) . . . . ?
N1 C4 C3 C2 0.5(2) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
N2 C9 C8 C7 0.9(3) . . . . ?
C28 C23 C224 C25 -0.9(3) . . . . ?
C32 C23 C224 C25 -177.1(2) . . . . ?
Ru1 C23 C224 C25 -53.43(18) . . . . ?
C28 C23 C224 Ru1 52.56(18) . . . . ?
C32 C23 C224 Ru1 -123.7(2) . . . . ?
C26 C25 C224 C23 -0.7(3) . . . . ?
Ru1 C25 C224 C23 55.14(19) . . . . ?
C26 C25 C224 Ru1 -55.82(19) . . . . ?
C27 C26 C29 C31 20.8(3) . . . . ?
C25 C26 C29 C31 -158.43(19) . . . . ?
Ru1 C26 C29 C31 -71.5(2) . . . . ?
C27 C26 C29 C30 -102.3(2) . . . . ?
C25 C26 C29 C30 78.5(2) . . . . ?
Ru1 C26 C29 C30 165.42(16) . . . . ?
C1 N1 B1 F1 -68.3(3) . . . . ?
C4 N1 B1 F1 102.8(2) . . . . ?
C1 N1 B1 F2 52.0(3) . . . . ?
C4 N1 B1 F2 -136.89(19) . . . . ?
C1 N1 B1 N2 172.92(18) . . . . ?
C4 N1 B1 N2 -15.9(3) . . . . ?
C9 N2 B1 F1 67.1(3) . . . . ?
C6 N2 B1 F1 -100.4(2) . . . . ?
C9 N2 B1 F2 -54.2(3) . . . . ?
C6 N2 B1 F2 138.33(19) . . . . ?
C9 N2 B1 N1 -174.43(19) . . . . ?
C6 N2 B1 N1 18.1(3) . . . . ?

_refine_diff_density_max         0.926
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.080

