# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_fxl_160402
_database_code_depnum_ccdc_archive 'CCDC 1884111'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2019-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H32 Cl2 N3 P Ru'
_chemical_formula_weight         565.47

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'
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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.7575(4)
_cell_length_b                   11.4706(4)
_cell_length_c                   16.9277(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.391(4)
_cell_angle_gamma                90.00
_cell_volume                     2399.41(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3919
_cell_measurement_theta_min      3.8830
_cell_measurement_theta_max      74.3560

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9626
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9274
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         26.41
_reflns_number_total             4781
_reflns_number_gt                4016
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ortep drawing'
_computing_publication_material  'ortep drawing'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0871P)²+2.5289P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4781
_refine_ls_number_parameters     322
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1502
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2891(4) 0.0957(4) 0.0981(3) 0.0238(10) Uani 1 1 d . A .
C2 C 0.1964(4) 0.0824(5) 0.0330(3) 0.0297(11) Uani 1 1 d . . .
H2 H 0.1988 0.0358 -0.0129 0.036 Uiso 1 1 calc R . .
C3 C 0.1019(4) 0.1384(6) 0.0372(3) 0.0333(12) Uani 1 1 d . . .
H3 H 0.0393 0.1309 -0.0067 0.040 Uiso 1 1 calc R . .
C4 C 0.0971(4) 0.2059(5) 0.1051(3) 0.0320(12) Uani 1 1 d . . .
H4 H 0.0314 0.2426 0.1080 0.038 Uiso 1 1 calc R . .
C5 C 0.1893(4) 0.2183(5) 0.1680(3) 0.0267(10) Uani 1 1 d . . .
H5 H 0.1869 0.2635 0.2146 0.032 Uiso 1 1 calc R . .
C6 C 0.2859(4) 0.1648(4) 0.1635(3) 0.0230(9) Uani 1 1 d . A .
C7 C 0.3854(4) 0.1740(5) 0.3377(3) 0.0245(10) Uani 1 1 d . A .
C8 C 0.4017(4) 0.0680(5) 0.3775(4) 0.0322(11) Uani 1 1 d . . .
H8 H 0.4282 0.0034 0.3532 0.039 Uiso 1 1 calc R . .
C9 C 0.3787(5) 0.0562(6) 0.4543(4) 0.0392(13) Uani 1 1 d . . .
H9 H 0.3889 -0.0169 0.4815 0.047 Uiso 1 1 calc R . .
C10 C 0.3415(4) 0.1499(6) 0.4902(3) 0.0363(13) Uani 1 1 d . . .
H10 H 0.3295 0.1425 0.5431 0.044 Uiso 1 1 calc R . .
C11 C 0.3218(4) 0.2543(5) 0.4493(3) 0.0313(11) Uani 1 1 d . . .
H11 H 0.2932 0.3179 0.4733 0.038 Uiso 1 1 calc R . .
C12 C 0.3432(4) 0.2678(5) 0.3729(3) 0.0293(11) Uani 1 1 d . . .
H12 H 0.3293 0.3402 0.3450 0.035 Uiso 1 1 calc R . .
C13 C 0.4356(4) 0.3464(4) 0.2339(3) 0.0223(9) Uani 1 1 d . A .
C14 C 0.3743(4) 0.4169(5) 0.1725(3) 0.0295(11) Uani 1 1 d . . .
H14 H 0.3171 0.3846 0.1314 0.035 Uiso 1 1 calc R . .
C15 C 0.3977(5) 0.5347(5) 0.1722(4) 0.0391(13) Uani 1 1 d . . .
H15 H 0.3538 0.5829 0.1315 0.047 Uiso 1 1 calc R . .
C16 C 0.4826(5) 0.5844(5) 0.2288(4) 0.0353(12) Uani 1 1 d . . .
H16 H 0.4986 0.6649 0.2258 0.042 Uiso 1 1 calc R . .
C17 C 0.5442(4) 0.5151(5) 0.2901(3) 0.0296(11) Uani 1 1 d . . .
H17 H 0.6028 0.5479 0.3297 0.035 Uiso 1 1 calc R . .
C18 C 0.5198(4) 0.3970(4) 0.2932(3) 0.0257(10) Uani 1 1 d . . .
H18 H 0.5609 0.3502 0.3362 0.031 Uiso 1 1 calc R . .
C19 C 0.7976(7) 0.1014(8) 0.4160(5) 0.040(2) Uani 0.696(14) 1 d PU A 2
H19A H 0.7937 0.0926 0.4728 0.060 Uiso 0.696(14) 1 calc PR A 2
H19B H 0.8302 0.1769 0.4092 0.060 Uiso 0.696(14) 1 calc PR A 2
H19C H 0.8419 0.0386 0.4021 0.060 Uiso 0.696(14) 1 calc PR A 2
C20 C 0.6839(8) 0.0953(8) 0.3601(5) 0.0270(18) Uani 0.696(14) 1 d PU A 2
H20A H 0.6506 0.0197 0.3681 0.032 Uiso 0.696(14) 1 calc PR A 2
H20B H 0.6391 0.1581 0.3748 0.032 Uiso 0.696(14) 1 calc PR A 2
C19A C 0.6901(15) 0.1608(19) 0.4084(11) 0.036(4) Uani 0.304(14) 1 d PU A 1
H19D H 0.7368 0.1522 0.4635 0.054 Uiso 0.304(14) 1 calc PR A 1
H19E H 0.6150 0.1437 0.4091 0.054 Uiso 0.304(14) 1 calc PR A 1
H19F H 0.6950 0.2409 0.3894 0.054 Uiso 0.304(14) 1 calc PR A 1
C20A C 0.727(2) 0.075(2) 0.3500(16) 0.042(5) Uani 0.304(14) 1 d PU A 1
H20C H 0.8070 0.0742 0.3619 0.051 Uiso 0.304(14) 1 calc PR A 1
H20D H 0.7024 -0.0049 0.3586 0.051 Uiso 0.304(14) 1 calc PR A 1
C21 C 0.7333(4) 0.2196(5) 0.2533(3) 0.0281(10) Uani 1 1 d . A .
H21A H 0.8131 0.2161 0.2730 0.034 Uiso 1 1 calc R . .
H21B H 0.7068 0.2845 0.2818 0.034 Uiso 1 1 calc R . .
C22 C 0.7022(4) 0.2406(5) 0.1629(3) 0.0303(11) Uani 1 1 d . A .
H22A H 0.7270 0.3189 0.1508 0.036 Uiso 1 1 calc R . .
H22B H 0.7374 0.1819 0.1352 0.036 Uiso 1 1 calc R . .
C23 C 0.5387(8) 0.2331(11) 0.0413(8) 0.033(2) Uani 0.715(13) 1 d PU A 2
H23A H 0.4595 0.2200 0.0280 0.040 Uiso 0.715(13) 1 calc PR A 2
H23B H 0.5717 0.1683 0.0172 0.040 Uiso 0.715(13) 1 calc PR A 2
C24 C 0.5616(7) 0.3461(10) 0.0042(6) 0.052(3) Uani 0.715(13) 1 d PU A 2
H24A H 0.5255 0.3464 -0.0541 0.078 Uiso 0.715(13) 1 calc PR A 2
H24B H 0.6399 0.3547 0.0114 0.078 Uiso 0.715(13) 1 calc PR A 2
H24C H 0.5344 0.4110 0.0311 0.078 Uiso 0.715(13) 1 calc PR A 2
C23A C 0.571(2) 0.253(3) 0.040(2) 0.032(5) Uani 0.285(13) 1 d PU A 1
H23C H 0.6249 0.3113 0.0321 0.039 Uiso 0.285(13) 1 calc PR A 1
H23D H 0.5814 0.1800 0.0126 0.039 Uiso 0.285(13) 1 calc PR A 1
C24A C 0.4579(13) 0.2989(15) 0.0090(11) 0.026(4) Uani 0.285(13) 1 d PU A 1
H24D H 0.4420 0.3072 -0.0504 0.039 Uiso 0.285(13) 1 calc PR A 1
H24E H 0.4514 0.3750 0.0337 0.039 Uiso 0.285(13) 1 calc PR A 1
H24F H 0.4065 0.2441 0.0232 0.039 Uiso 0.285(13) 1 calc PR A 1
Cl1 Cl 0.49971(10) -0.10317(10) 0.24677(9) 0.0310(3) Uani 1 1 d . . .
Cl2 Cl 0.63790(9) -0.03539(11) 0.10898(7) 0.0269(3) Uani 1 1 d . . .
N1 N 0.6851(3) 0.1078(4) 0.2715(2) 0.0238(8) Uani 1 1 d . . .
H1 H 0.7254 0.0580 0.2472 0.029 Uiso 1 1 calc R A 1
N2 N 0.5823(4) 0.2323(4) 0.1321(3) 0.0270(9) Uani 1 1 d . . .
H2A H 0.5529 0.2969 0.1519 0.032 Uiso 1 1 calc R A 1
N3 N 0.3892(3) 0.0371(4) 0.0955(3) 0.0261(9) Uani 1 1 d . . .
H3A H 0.4025 0.0516 0.0454 0.031 Uiso 1 1 calc R A .
H3B H 0.3784 -0.0419 0.0986 0.031 Uiso 1 1 calc R . .
P1 P 0.41723(9) 0.18732(10) 0.23721(7) 0.0181(2) Uani 1 1 d . . .
Ru1 Ru 0.53179(3) 0.08188(3) 0.18720(2) 0.01605(14) Uani 1 1 d . A .


_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 C6 1.371(7) . ?
C1 C2 1.410(7) . ?
C1 N3 1.454(6) . ?
C2 C3 1.383(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(6) . ?
C5 H5 0.9500 . ?
C6 P1 1.842(5) . ?
C7 C8 1.381(8) . ?
C7 C12 1.401(7) . ?
C7 P1 1.850(5) . ?
C8 C9 1.408(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.394(7) . ?
C13 C18 1.401(7) . ?
C13 P1 1.843(5) . ?
C14 C15 1.383(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.524(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N1 1.510(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C19A C20A 1.55(3) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A N1 1.36(3) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21 N1 1.487(6) . ?
C21 C22 1.502(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N2 1.491(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N2 1.500(14) . ?
C23 C24 1.500(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23A C24A 1.50(3) . ?
C23A N2 1.54(4) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
Cl1 Ru1 2.4280(13) . ?
Cl2 Ru1 2.5072(11) . ?
N1 Ru1 2.135(4) . ?
N1 H1 0.9300 . ?
N2 Ru1 2.136(4) . ?
N2 H2A 0.9300 . ?
N3 Ru1 2.140(4) . ?
N3 H3A 0.9200 . ?
N3 H3B 0.9200 . ?
P1 Ru1 2.2205(11) . ?

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 C1 C2 120.4(5) . . ?
C6 C1 N3 119.7(4) . . ?
C2 C1 N3 120.0(5) . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 121.0(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.2(4) . . ?
C1 C6 P1 115.1(3) . . ?
C5 C6 P1 124.6(4) . . ?
C8 C7 C12 119.7(5) . . ?
C8 C7 P1 118.7(4) . . ?
C12 C7 P1 121.6(4) . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C14 C13 C18 118.8(5) . . ?
C14 C13 P1 123.0(4) . . ?
C18 C13 P1 118.0(4) . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 122.3(5) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 119.0(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 120.9(5) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C19 111.8(7) . . ?
N1 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N1 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
N1 C20A C19A 110(2) . . ?
N1 C20A H20C 109.7 . . ?
C19A C20A H20C 109.7 . . ?
N1 C20A H20D 109.7 . . ?
C19A C20A H20D 109.7 . . ?
H20C C20A H20D 108.2 . . ?
N1 C21 C22 109.3(4) . . ?
N1 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N1 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
N2 C22 C21 109.6(4) . . ?
N2 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
N2 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
N2 C23 C24 111.9(10) . . ?
N2 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N2 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24A C23A N2 105(2) . . ?
C24A C23A H23C 110.8 . . ?
N2 C23A H23C 110.8 . . ?
C24A C23A H23D 110.8 . . ?
N2 C23A H23D 110.8 . . ?
H23C C23A H23D 108.9 . . ?
C20A N1 C21 111.0(11) . . ?
C20A N1 C20 25.8(11) . . ?
C21 N1 C20 113.2(5) . . ?
C20A N1 Ru1 133.5(12) . . ?
C21 N1 Ru1 109.8(3) . . ?
C20 N1 Ru1 114.6(4) . . ?
C20A N1 H1 97.8 . . ?
C21 N1 H1 97.8 . . ?
C20 N1 H1 121.5 . . ?
Ru1 N1 H1 97.8 . . ?
C22 N2 C23 116.4(5) . . ?
C22 N2 C23A 99.9(10) . . ?
C23 N2 C23A 18.0(10) . . ?
C22 N2 Ru1 107.0(3) . . ?
C23 N2 Ru1 112.2(5) . . ?
C23A N2 Ru1 127.2(13) . . ?
C22 N2 H2A 107.1 . . ?
C23 N2 H2A 106.6 . . ?
C23A N2 H2A 107.1 . . ?
Ru1 N2 H2A 107.1 . . ?
C1 N3 Ru1 117.5(3) . . ?
C1 N3 H3A 107.9 . . ?
Ru1 N3 H3A 107.9 . . ?
C1 N3 H3B 107.9 . . ?
Ru1 N3 H3B 107.9 . . ?
H3A N3 H3B 107.2 . . ?
C6 P1 C13 102.7(2) . . ?
C6 P1 C7 103.9(2) . . ?
C13 P1 C7 99.7(2) . . ?
C6 P1 Ru1 103.85(16) . . ?
C13 P1 Ru1 115.29(15) . . ?
C7 P1 Ru1 128.40(17) . . ?
N1 Ru1 N2 81.60(16) . . ?
N1 Ru1 N3 171.94(16) . . ?
N2 Ru1 N3 99.85(17) . . ?
N1 Ru1 P1 104.46(12) . . ?
N2 Ru1 P1 91.43(11) . . ?
N3 Ru1 P1 83.47(11) . . ?
N1 Ru1 Cl1 93.74(12) . . ?
N2 Ru1 Cl1 171.13(12) . . ?
N3 Ru1 Cl1 83.74(13) . . ?
P1 Ru1 Cl1 97.06(4) . . ?
N1 Ru1 Cl2 84.41(12) . . ?
N2 Ru1 Cl2 86.66(11) . . ?
N3 Ru1 Cl2 87.76(11) . . ?
P1 Ru1 Cl2 170.57(4) . . ?
Cl1 Ru1 Cl2 85.37(4) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.146
####################################################################### 
# 
# 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_fxl-150417
_database_code_depnum_ccdc_archive 'CCDC 1884112'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2019-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H36 Cl2 N2 P2 Ru'
_chemical_formula_weight         754.60

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   18.1403(6)
_cell_length_b                   10.3239(3)
_cell_length_c                   18.5086(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.797(3)
_cell_angle_gamma                90.00
_cell_volume                     3318.38(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7700
_cell_measurement_theta_min      4.9670
_cell_measurement_theta_max      73.4790

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    6.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5647
_exptl_absorpt_correction_T_max  0.7386
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12395
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.05
_diffrn_reflns_theta_max         73.73
_reflns_number_total             6494
_reflns_number_gt                6151
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0530P)²+2.6318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6494
_refine_ls_number_parameters     416
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.881680(8) 0.873352(15) 0.223865(8) 0.00998(7) Uani 1 1 d . . .
P1 P 1.00253(3) 0.80190(5) 0.28072(3) 0.01129(12) Uani 1 1 d . . .
P2 P 0.86386(3) 0.80199(5) 0.10569(3) 0.01049(12) Uani 1 1 d . . .
Cl1 Cl 0.90670(3) 1.09655(5) 0.19690(3) 0.01502(12) Uani 1 1 d . . .
Cl2 Cl 0.83556(3) 0.68103(5) 0.26889(3) 0.01751(12) Uani 1 1 d . . .
N1 N 0.89581(15) 0.9503(3) 0.33936(12) 0.0297(5) Uani 1 1 d D . .
H1 H 0.917(2) 1.034(3) 0.332(2) 0.036 Uiso 1 1 d D . .
N2 N 0.76136(10) 0.94662(18) 0.17155(10) 0.0122(4) Uani 1 1 d D . .
H2 H 0.762(2) 1.021(3) 0.1923(18) 0.030(8) Uiso 1 1 d D . .
C1 C 0.8290(2) 1.0011(4) 0.35535(16) 0.0433(9) Uani 1 1 d . . .
H1A H 0.8446 1.0531 0.4016 0.065 Uiso 1 1 calc R . .
H1B H 0.7962 0.9295 0.3622 0.065 Uiso 1 1 calc R . .
H1C H 0.8003 1.0557 0.3132 0.065 Uiso 1 1 calc R . .
C2 C 0.94719(14) 0.8733(2) 0.39897(14) 0.0166(5) Uani 1 1 d . . .
C3 C 0.94101(14) 0.8695(2) 0.47216(14) 0.0185(5) Uani 1 1 d . . .
H3A H 0.9010 0.9156 0.4846 0.022 Uiso 1 1 calc R . .
C4 C 0.99360(15) 0.7982(3) 0.52675(14) 0.0235(5) Uani 1 1 d . . .
H4A H 0.9889 0.7943 0.5765 0.028 Uiso 1 1 calc R . .
C5 C 1.05312(16) 0.7326(3) 0.50964(15) 0.0285(6) Uani 1 1 d . . .
H5A H 1.0894 0.6849 0.5476 0.034 Uiso 1 1 calc R . .
C6 C 1.05933(14) 0.7368(2) 0.43678(14) 0.0213(5) Uani 1 1 d . . .
H6A H 1.1007 0.6931 0.4253 0.026 Uiso 1 1 calc R . .
C7 C 1.00587(13) 0.8040(2) 0.38048(12) 0.0138(4) Uani 1 1 d . . .
C8 C 1.09349(13) 0.8851(2) 0.28350(13) 0.0150(5) Uani 1 1 d . . .
C9 C 1.09365(14) 1.0194(2) 0.27442(14) 0.0223(5) Uani 1 1 d . . .
H9A H 1.0470 1.0667 0.2664 0.027 Uiso 1 1 calc R . .
C10 C 1.16174(15) 1.0847(3) 0.27704(16) 0.0282(6) Uani 1 1 d . . .
H10A H 1.1610 1.1761 0.2706 0.034 Uiso 1 1 calc R . .
C11 C 1.23046(15) 1.0174(3) 0.28904(15) 0.0277(6) Uani 1 1 d . . .
H11A H 1.2765 1.0620 0.2898 0.033 Uiso 1 1 calc R . .
C12 C 1.23133(15) 0.8847(3) 0.29992(16) 0.0252(6) Uani 1 1 d . . .
H12A H 1.2783 0.8383 0.3089 0.030 Uiso 1 1 calc R . .
C13 C 1.16386(14) 0.8190(2) 0.29782(14) 0.0203(5) Uani 1 1 d . . .
H13A H 1.1654 0.7281 0.3062 0.024 Uiso 1 1 calc R . .
C14 C 1.02494(13) 0.6345(2) 0.26143(13) 0.0141(4) Uani 1 1 d . . .
C15 C 1.00450(13) 0.5293(2) 0.29906(13) 0.0171(5) Uani 1 1 d . . .
H15A H 0.9859 0.5436 0.3414 0.021 Uiso 1 1 calc R . .
C16 C 1.01129(14) 0.4034(2) 0.27471(15) 0.0214(5) Uani 1 1 d . . .
H16A H 0.9970 0.3323 0.3004 0.026 Uiso 1 1 calc R . .
C17 C 1.03887(15) 0.3810(2) 0.21315(16) 0.0228(5) Uani 1 1 d . . .
H17A H 1.0428 0.2950 0.1963 0.027 Uiso 1 1 calc R . .
C18 C 1.06072(13) 0.4851(2) 0.17629(14) 0.0191(5) Uani 1 1 d . . .
H18A H 1.0806 0.4701 0.1349 0.023 Uiso 1 1 calc R . .
C19 C 1.05347(13) 0.6110(2) 0.19999(14) 0.0157(4) Uani 1 1 d . . .
H19A H 1.0680 0.6817 0.1742 0.019 Uiso 1 1 calc R . .
C21 C 0.69727(13) 0.8713(2) 0.18645(14) 0.0166(5) Uani 1 1 d . . .
H21A H 0.6486 0.9176 0.1655 0.025 Uiso 1 1 calc R . .
H21B H 0.7068 0.8608 0.2410 0.025 Uiso 1 1 calc R . .
H21C H 0.6942 0.7858 0.1627 0.025 Uiso 1 1 calc R . .
C22 C 0.74510(12) 0.9721(2) 0.09019(12) 0.0135(4) Uani 1 1 d . . .
C23 C 0.68642(13) 1.0565(2) 0.05367(13) 0.0180(5) Uani 1 1 d . . .
H23A H 0.6567 1.0990 0.0812 0.022 Uiso 1 1 calc R . .
C24 C 0.67147(14) 1.0785(2) -0.02358(14) 0.0197(5) Uani 1 1 d . . .
H24A H 0.6310 1.1354 -0.0487 0.024 Uiso 1 1 calc R . .
C25 C 0.71547(14) 1.0175(2) -0.06422(13) 0.0184(5) Uani 1 1 d . . .
H25A H 0.7054 1.0332 -0.1168 0.022 Uiso 1 1 calc R . .
C26 C 0.77396(13) 0.9338(2) -0.02733(13) 0.0154(4) Uani 1 1 d . . .
H26A H 0.8041 0.8922 -0.0548 0.018 Uiso 1 1 calc R . .
C27 C 0.78910(12) 0.9099(2) 0.04999(13) 0.0132(4) Uani 1 1 d . . .
C28 C 0.94383(13) 0.8095(2) 0.06429(12) 0.0140(4) Uani 1 1 d . . .
C29 C 0.99863(13) 0.9063(2) 0.09039(13) 0.0165(4) Uani 1 1 d . . .
H29A H 0.9901 0.9708 0.1238 0.020 Uiso 1 1 calc R . .
C30 C 1.06544(14) 0.9097(3) 0.06818(14) 0.0217(5) Uani 1 1 d . . .
H30A H 1.1027 0.9753 0.0871 0.026 Uiso 1 1 calc R . .
C31 C 1.07789(15) 0.8174(3) 0.01839(15) 0.0255(5) Uani 1 1 d . . .
H31A H 1.1235 0.8199 0.0030 0.031 Uiso 1 1 calc R . .
C32 C 1.02306(15) 0.7213(3) -0.00889(15) 0.0254(5) Uani 1 1 d . . .
H32A H 1.0313 0.6584 -0.0432 0.031 Uiso 1 1 calc R . .
C33 C 0.95625(14) 0.7167(2) 0.01379(14) 0.0208(5) Uani 1 1 d . . .
H33A H 0.9191 0.6508 -0.0050 0.025 Uiso 1 1 calc R . .
C34 C 0.82357(13) 0.6411(2) 0.07489(13) 0.0137(4) Uani 1 1 d . . .
C35 C 0.85734(13) 0.5328(2) 0.11686(13) 0.0167(4) Uani 1 1 d . . .
H35A H 0.8971 0.5444 0.1627 0.020 Uiso 1 1 calc R . .
C36 C 0.83329(14) 0.4083(2) 0.09218(15) 0.0223(5) Uani 1 1 d . . .
H36A H 0.8568 0.3353 0.1210 0.027 Uiso 1 1 calc R . .
C37 C 0.77429(16) 0.3910(2) 0.02462(16) 0.0247(5) Uani 1 1 d . . .
H37A H 0.7581 0.3062 0.0071 0.030 Uiso 1 1 calc R . .
C38 C 0.73980(14) 0.4978(2) -0.01630(14) 0.0212(5) Uani 1 1 d . . .
H38A H 0.6993 0.4861 -0.0617 0.025 Uiso 1 1 calc R . .
C39 C 0.76380(14) 0.6225(2) 0.00830(14) 0.0165(5) Uani 1 1 d . . .
H39A H 0.7395 0.6952 -0.0202 0.020 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.225(2) . ?
Ru1 P2 2.2411(5) . ?
Ru1 N2 2.2476(18) . ?
Ru1 P1 2.2636(5) . ?
Ru1 Cl2 2.3958(5) . ?
Ru1 Cl1 2.4282(5) . ?
P1 C7 1.830(2) . ?
P1 C14 1.834(2) . ?
P1 C8 1.848(2) . ?
P2 C27 1.826(2) . ?
P2 C28 1.828(2) . ?
P2 C34 1.838(2) . ?
N1 C1 1.428(4) . ?
N1 C2 1.458(3) . ?
N1 H1 0.97(3) . ?
N2 C22 1.472(3) . ?
N2 C21 1.489(3) . ?
N2 H2 0.85(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.392(3) . ?
C2 C7 1.404(3) . ?
C3 C4 1.384(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.387(3) . ?
C6 H6A 0.9500 . ?
C8 C9 1.397(3) . ?
C8 C13 1.403(3) . ?
C9 C10 1.396(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.390(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.398(3) . ?
C14 C19 1.400(3) . ?
C15 C16 1.393(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.390(3) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.391(3) . ?
C22 C27 1.395(3) . ?
C23 C24 1.395(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.395(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.399(3) . ?
C26 H26A 0.9500 . ?
C28 C29 1.394(3) . ?
C28 C33 1.401(3) . ?
C29 C30 1.388(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.388(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.393(3) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.398(3) . ?
C34 C39 1.400(3) . ?
C35 C36 1.392(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.403(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.381(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.392(3) . ?
C38 H38A 0.9500 . ?
C39 H39A 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
N1 Ru1 P2 177.69(6) . . ?
N1 Ru1 N2 96.99(7) . . ?
P2 Ru1 N2 80.90(5) . . ?
N1 Ru1 P1 80.94(6) . . ?
P2 Ru1 P1 101.17(2) . . ?
N2 Ru1 P1 177.91(5) . . ?
N1 Ru1 Cl2 85.22(7) . . ?
P2 Ru1 Cl2 95.78(2) . . ?
N2 Ru1 Cl2 92.04(5) . . ?
P1 Ru1 Cl2 87.527(19) . . ?
N1 Ru1 Cl1 83.23(7) . . ?
P2 Ru1 Cl1 95.403(19) . . ?
N2 Ru1 Cl1 78.93(5) . . ?
P1 Ru1 Cl1 101.034(19) . . ?
Cl2 Ru1 Cl1 164.324(19) . . ?
C7 P1 C14 105.25(11) . . ?
C7 P1 C8 101.39(10) . . ?
C14 P1 C8 101.36(10) . . ?
C7 P1 Ru1 102.15(7) . . ?
C14 P1 Ru1 117.13(7) . . ?
C8 P1 Ru1 126.77(8) . . ?
C27 P2 C28 106.70(10) . . ?
C27 P2 C34 102.25(10) . . ?
C28 P2 C34 101.58(10) . . ?
C27 P2 Ru1 102.98(7) . . ?
C28 P2 Ru1 119.16(7) . . ?
C34 P2 Ru1 122.16(8) . . ?
C1 N1 C2 116.0(2) . . ?
C1 N1 Ru1 117.47(19) . . ?
C2 N1 Ru1 113.78(16) . . ?
C1 N1 H1 96(2) . . ?
C2 N1 H1 113(2) . . ?
Ru1 N1 H1 97(2) . . ?
C22 N2 C21 110.26(17) . . ?
C22 N2 Ru1 112.55(13) . . ?
C21 N2 Ru1 117.21(14) . . ?
C22 N2 H2 106(2) . . ?
C21 N2 H2 107(2) . . ?
Ru1 N2 H2 103(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 120.2(2) . . ?
C3 C2 N1 122.6(2) . . ?
C7 C2 N1 117.2(2) . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 119.6(2) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 120.7(2) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C6 C7 C2 119.1(2) . . ?
C6 C7 P1 124.35(18) . . ?
C2 C7 P1 116.45(17) . . ?
C9 C8 C13 118.1(2) . . ?
C9 C8 P1 119.40(18) . . ?
C13 C8 P1 122.39(18) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C8 120.9(2) . . ?
C12 C13 H13A 119.6 . . ?
C8 C13 H13A 119.6 . . ?
C15 C14 C19 118.9(2) . . ?
C15 C14 P1 122.01(18) . . ?
C19 C14 P1 118.47(17) . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C14 120.6(2) . . ?
C18 C19 H19A 119.7 . . ?
C14 C19 H19A 119.7 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.3(2) . . ?
C23 C22 N2 120.5(2) . . ?
C27 C22 N2 119.15(19) . . ?
C22 C23 C24 119.7(2) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C25 C26 C27 120.7(2) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C22 C27 C26 119.4(2) . . ?
C22 C27 P2 115.19(16) . . ?
C26 C27 P2 125.40(17) . . ?
C29 C28 C33 119.0(2) . . ?
C29 C28 P2 117.25(17) . . ?
C33 C28 P2 123.44(18) . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C31 120.2(2) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C30 C31 C32 119.6(2) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C32 C33 C28 120.0(2) . . ?
C32 C33 H33A 120.0 . . ?
C28 C33 H33A 120.0 . . ?
C35 C34 C39 118.9(2) . . ?
C35 C34 P2 118.64(17) . . ?
C39 C34 P2 122.33(17) . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C35 C36 C37 119.7(2) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
C37 C38 C39 120.6(2) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C38 C39 C34 120.3(2) . . ?
C38 C39 H39A 119.9 . . ?
C34 C39 H39A 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        73.73
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.089
