# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_mo_dhng177_0m
_database_code_depnum_ccdc_archive 'CCDC 2006531'
loop_
_audit_author_name
_audit_author_address
'Frederic Capet'
;CNRS, UCCS
France
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_audit_creation_date             2017-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Ru(H)(BH4)(n-BuNC)(PNPH)]'
_chemical_formula_moiety         'C21 H51 B N2 P2 Ru'
_chemical_formula_sum            'C21 H51 B N2 P2 Ru'
_chemical_formula_weight         505.45
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.2348(3)
_cell_length_b                   21.7388(9)
_cell_length_c                   15.2363(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.190(2)
_cell_angle_gamma                90
_cell_volume                     2655.57(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      33.04
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1303 before and 0.0457 after correction. The Ratio of minimum to maximum transmission is 0.9232. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            77597
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.110
_diffrn_reflns_theta_min         1.662
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8915
_reflns_number_total             10087
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         10087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+1.0135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0539
_refine_special_details          
;
H atoms were positioned geometrically and allowed to ride on their parent atoms 
except for H atoms bonded to N, Ru, B atoms ; those H atoms were located from a 
difference Fourier map and refined freely.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C11(H11), C1(H1A), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C18(H18A,H18B),
 C20(H20A,H20B), C19(H19A,H19B)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C3(H3A,H3B,
 H3C), C6(H6A,H6B,H6C), C21(H21A,H21B,H21C), C13(H13A,H13B,H13C), C2(H2A,H2B,
 H2C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.53150(2) 0.44447(2) 0.23400(2) 0.01023(2) Uani 1 1 d . . . . .
P1 P 0.36533(3) 0.36316(2) 0.17033(2) 0.01284(5) Uani 1 1 d . . . . .
P2 P 0.64189(3) 0.54050(2) 0.27500(2) 0.01292(5) Uani 1 1 d . . . . .
N1 N 0.36388(11) 0.49667(4) 0.12787(6) 0.01293(15) Uani 1 1 d . . . . .
N2 N 0.75399(14) 0.37262(5) 0.38964(7) 0.0230(2) Uani 1 1 d . . . . .
C17 C 0.67075(13) 0.40053(5) 0.32965(7) 0.01455(18) Uani 1 1 d . . . . .
C14 C 0.62768(15) 0.57535(5) 0.38438(8) 0.0180(2) Uani 1 1 d . . . . .
H14 H 0.6929 0.6146 0.3922 0.022 Uiso 1 1 calc R . . . .
C8 C 0.19785(13) 0.46730(5) 0.09487(8) 0.01637(19) Uani 1 1 d . . . . .
H8A H 0.1365 0.4887 0.0399 0.020 Uiso 1 1 calc R . . . .
H8B H 0.1319 0.4708 0.1414 0.020 Uiso 1 1 calc R . . . .
C7 C 0.21966(13) 0.39948(5) 0.07369(7) 0.0168(2) Uani 1 1 d . . . . .
H7A H 0.2644 0.3959 0.0189 0.020 Uiso 1 1 calc R . . . .
H7B H 0.1104 0.3783 0.0623 0.020 Uiso 1 1 calc R . . . .
C11 C 0.85601(14) 0.55820(5) 0.26254(8) 0.0179(2) Uani 1 1 d . . . . .
H11 H 0.8582 0.5465 0.1994 0.021 Uiso 1 1 calc R . . . .
C9 C 0.34364(14) 0.56201(5) 0.15192(8) 0.01649(19) Uani 1 1 d . . . . .
H9A H 0.2774 0.5644 0.1985 0.020 Uiso 1 1 calc R . . . .
H9B H 0.2832 0.5848 0.0981 0.020 Uiso 1 1 calc R . . . .
C10 C 0.51479(14) 0.59092(5) 0.18764(8) 0.0176(2) Uani 1 1 d . . . . .
H10A H 0.5018 0.6318 0.2138 0.021 Uiso 1 1 calc R . . . .
H10B H 0.5717 0.5966 0.1376 0.021 Uiso 1 1 calc R . . . .
C1 C 0.46590(15) 0.30202(5) 0.11542(8) 0.0195(2) Uani 1 1 d . . . . .
H1A H 0.5073 0.3232 0.0665 0.023 Uiso 1 1 calc R . . . .
C4 C 0.22398(14) 0.32193(5) 0.22937(8) 0.0187(2) Uani 1 1 d . . . . .
H4 H 0.1624 0.2899 0.1876 0.022 Uiso 1 1 calc R . . . .
C16 C 0.70311(17) 0.53259(6) 0.46323(8) 0.0251(2) Uani 1 1 d . . . . .
H16A H 0.6398 0.4941 0.4573 0.038 Uiso 1 1 calc GR . . . .
H16B H 0.6982 0.5526 0.5202 0.038 Uiso 1 1 calc GR . . . .
H16C H 0.8196 0.5238 0.4626 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.98796(15) 0.51827(6) 0.32328(9) 0.0243(2) Uani 1 1 d . . . . .
H12A H 1.0096 0.5339 0.3852 0.037 Uiso 1 1 calc GR . . . .
H12B H 1.0912 0.5195 0.3017 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.9478 0.4758 0.3220 0.037 Uiso 1 1 calc GR . . . .
C18 C 0.89210(16) 0.35011(6) 0.45674(8) 0.0228(2) Uani 1 1 d . . . . .
H18A H 0.9329 0.3832 0.5009 0.027 Uiso 1 1 calc R . . . .
H18B H 0.9839 0.3389 0.4277 0.027 Uiso 1 1 calc R . . . .
C15 C 0.44751(16) 0.59035(6) 0.38724(9) 0.0238(2) Uani 1 1 d . . . . .
H15A H 0.4030 0.6213 0.3413 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.4444 0.6064 0.4469 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.3797 0.5529 0.3753 0.036 Uiso 1 1 calc GR . . . .
C3 C 0.62059(17) 0.27604(6) 0.17908(9) 0.0273(3) Uani 1 1 d . . . . .
H3A H 0.6937 0.3099 0.2061 0.041 Uiso 1 1 calc GR . . . .
H3B H 0.6803 0.2492 0.1454 0.041 Uiso 1 1 calc GR . . . .
H3C H 0.5874 0.2523 0.2268 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.77222(16) 0.24045(6) 0.44543(10) 0.0263(3) Uani 1 1 d . . . . .
H20A H 0.7446 0.2070 0.4836 0.032 Uiso 1 1 calc R . . . .
H20B H 0.6669 0.2540 0.4046 0.032 Uiso 1 1 calc R . . . .
C19 C 0.84610(18) 0.29442(6) 0.50606(8) 0.0256(3) Uani 1 1 d . . . . .
H19A H 0.7644 0.3073 0.5411 0.031 Uiso 1 1 calc R . . . .
H19B H 0.9473 0.2799 0.5495 0.031 Uiso 1 1 calc R . . . .
C6 C 0.09646(16) 0.36564(6) 0.25352(9) 0.0257(3) Uani 1 1 d . . . . .
H6A H 0.1543 0.3974 0.2947 0.039 Uiso 1 1 calc GR . . . .
H6B H 0.0213 0.3426 0.2828 0.039 Uiso 1 1 calc GR . . . .
H6C H 0.0318 0.3851 0.1986 0.039 Uiso 1 1 calc GR . . . .
C21 C 0.88634(17) 0.21502(6) 0.38915(10) 0.0269(3) Uani 1 1 d . . . . .
H21A H 0.9126 0.2475 0.3500 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.8306 0.1810 0.3520 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.9896 0.2001 0.4289 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.90438(17) 0.62630(6) 0.27156(10) 0.0286(3) Uani 1 1 d . . . . .
H13A H 0.8212 0.6506 0.2293 0.043 Uiso 1 1 calc GR . . . .
H13B H 1.0140 0.6318 0.2578 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.9088 0.6401 0.3333 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.34956(18) 0.25148(6) 0.06861(10) 0.0310(3) Uani 1 1 d . . . . .
H2A H 0.3149 0.2258 0.1140 0.047 Uiso 1 1 calc GR . . . .
H2B H 0.4080 0.2260 0.0325 0.047 Uiso 1 1 calc GR . . . .
H2C H 0.2510 0.2701 0.0292 0.047 Uiso 1 1 calc GR . . . .
C5 C 0.32078(16) 0.28965(6) 0.31433(9) 0.0275(3) Uani 1 1 d . . . . .
H5A H 0.3935 0.2582 0.2977 0.041 Uiso 1 1 calc GR . . . .
H5B H 0.2423 0.2702 0.3454 0.041 Uiso 1 1 calc GR . . . .
H5C H 0.3887 0.3198 0.3544 0.041 Uiso 1 1 calc GR . . . .
B1 B 0.69017(16) 0.44049(6) 0.08637(9) 0.0180(2) Uani 1 1 d . . . . .
H1 H 0.4120(17) 0.4966(6) 0.0842(10) 0.013(3) Uiso 1 1 d . . . . .
H1B H 0.683(2) 0.4286(8) 0.1643(11) 0.029(4) Uiso 1 1 d . . . . .
H1C H 0.576(2) 0.4249(8) 0.0385(11) 0.030(4) Uiso 1 1 d . . . . .
H1D H 0.799(2) 0.4154(9) 0.0801(13) 0.044(5) Uiso 1 1 d . . . . .
H1E H 0.710(2) 0.4902(9) 0.0809(13) 0.044(5) Uiso 1 1 d . . . . .
H H 0.414(2) 0.4571(7) 0.2945(11) 0.028(4) Uiso 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 P1 2.3092(3) . ?
Ru1 P2 2.3055(3) . ?
Ru1 N1 2.1884(9) . ?
Ru1 C17 1.8944(10) . ?
Ru1 H1B 1.843(17) . ?
Ru1 H 1.507(17) . ?
P1 C7 1.8505(11) . ?
P1 C1 1.8625(12) . ?
P1 C4 1.8562(12) . ?
P2 C14 1.8585(12) . ?
P2 C11 1.8562(12) . ?
P2 C10 1.8527(11) . ?
N1 C8 1.4887(13) . ?
N1 C9 1.4858(14) . ?
N1 H1 0.849(15) . ?
N2 C17 1.1779(14) . ?
N2 C18 1.4309(15) . ?
C14 H14 1.0000 . ?
C14 C16 1.5338(17) . ?
C14 C15 1.5294(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.5284(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.5270(17) . ?
C11 C13 1.5310(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5256(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C1 H1A 1.0000 . ?
C1 C3 1.5227(17) . ?
C1 C2 1.5237(17) . ?
C4 H4 1.0000 . ?
C4 C6 1.5223(17) . ?
C4 C5 1.5273(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5178(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.5309(19) . ?
C20 C21 1.5138(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
B1 H1B 1.231(17) . ?
B1 H1C 1.104(17) . ?
B1 H1D 1.070(19) . ?
B1 H1E 1.099(19) . ?

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
P1 Ru1 H1B 91.6(5) . . ?
P1 Ru1 H 89.7(6) . . ?
P2 Ru1 P1 165.054(10) . . ?
P2 Ru1 H1B 92.8(5) . . ?
P2 Ru1 H 86.4(6) . . ?
N1 Ru1 P1 82.71(2) . . ?
N1 Ru1 P2 82.76(2) . . ?
N1 Ru1 H1B 93.8(5) . . ?
N1 Ru1 H 88.4(6) . . ?
C17 Ru1 P1 97.69(3) . . ?
C17 Ru1 P2 96.67(3) . . ?
C17 Ru1 N1 177.36(4) . . ?
C17 Ru1 H1B 88.8(5) . . ?
C17 Ru1 H 89.0(6) . . ?
H1B Ru1 H 177.6(8) . . ?
C7 P1 Ru1 102.83(4) . . ?
C7 P1 C1 102.77(5) . . ?
C7 P1 C4 103.14(5) . . ?
C1 P1 Ru1 116.96(4) . . ?
C4 P1 Ru1 122.90(4) . . ?
C4 P1 C1 105.39(6) . . ?
C14 P2 Ru1 120.69(4) . . ?
C11 P2 Ru1 119.01(4) . . ?
C11 P2 C14 105.24(5) . . ?
C10 P2 Ru1 102.58(4) . . ?
C10 P2 C14 105.21(5) . . ?
C10 P2 C11 101.42(5) . . ?
Ru1 N1 H1 104.5(9) . . ?
C8 N1 Ru1 113.76(6) . . ?
C8 N1 H1 106.9(9) . . ?
C9 N1 Ru1 113.62(6) . . ?
C9 N1 C8 110.32(8) . . ?
C9 N1 H1 107.1(9) . . ?
C17 N2 C18 163.23(13) . . ?
N2 C17 Ru1 178.40(11) . . ?
P2 C14 H14 108.2 . . ?
C16 C14 P2 110.99(8) . . ?
C16 C14 H14 108.2 . . ?
C15 C14 P2 111.87(8) . . ?
C15 C14 H14 108.2 . . ?
C15 C14 C16 109.21(10) . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
N1 C8 C7 109.99(8) . . ?
H8A C8 H8B 108.2 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
P1 C7 H7A 109.8 . . ?
P1 C7 H7B 109.8 . . ?
C8 C7 P1 109.24(7) . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
P2 C11 H11 105.8 . . ?
C12 C11 P2 112.42(8) . . ?
C12 C11 H11 105.8 . . ?
C12 C11 C13 111.14(10) . . ?
C13 C11 P2 115.15(9) . . ?
C13 C11 H11 105.8 . . ?
N1 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
N1 C9 C10 109.59(9) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
P2 C10 H10A 109.7 . . ?
P2 C10 H10B 109.7 . . ?
C9 C10 P2 109.70(7) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
P1 C1 H1A 105.5 . . ?
C3 C1 P1 111.82(8) . . ?
C3 C1 H1A 105.5 . . ?
C3 C1 C2 112.08(10) . . ?
C2 C1 P1 115.36(9) . . ?
C2 C1 H1A 105.5 . . ?
P1 C4 H4 108.1 . . ?
C6 C4 P1 111.04(8) . . ?
C6 C4 H4 108.1 . . ?
C6 C4 C5 109.72(11) . . ?
C5 C4 P1 111.65(8) . . ?
C5 C4 H4 108.1 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C18 H18A 109.1 . . ?
N2 C18 H18B 109.1 . . ?
N2 C18 C19 112.28(11) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H20A C20 H20B 107.6 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C21 C20 C19 114.15(11) . . ?
C18 C19 C20 114.97(10) . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H1B B1 H1C 110.5(11) . . ?
H1B B1 H1D 102.0(13) . . ?
H1B B1 H1E 108.7(12) . . ?
H1C B1 H1D 112.9(13) . . ?
H1C B1 H1E 111.8(13) . . ?
H1D B1 H1E 110.5(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mo_dhng049_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2006537'
loop_
_audit_author_name
_audit_author_address
'Frederic Capet'
;CNRS, UCCS
France
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        '[Fe(Br)(PhCH2NC)2(PNPH)](Br)'
_chemical_formula_moiety         'C32 H51 Br Fe N3 P2, Br'
_chemical_formula_sum            'C32 H51 Br2 Fe N3 P2'
_chemical_formula_weight         755.36
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   39.4540(9)
_cell_length_b                   39.4540(9)
_cell_length_c                   14.1270(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19044.2(10)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    8284
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.531
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1329 before and 0.0607 after correction. The Ratio of minimum to maximum transmission is 0.6580. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             7020
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64411
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         1.560
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6301
_reflns_number_total             8648
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         8648
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+10.1109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C4(H4), C11(H11), C14(H14), C1(H1A)
3.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C18(H18A,H18B), C9(H9A,H9B), C10(H10A,H10B), C7(H7A,H7B),
 C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C24(H24), C28(H28), C21(H21), C32(H32), C29(H29), C22(H22),
 C23(H23), C31(H31), C30(H30)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C16(H16A,H16B,H16C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C),
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C2(H2A,H2B,H2C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br2 Br 0.61729(2) 0.58011(2) 0.49021(2) 0.02527(8) Uani 1 1 d . . . . .
Br1 Br 0.72991(2) 0.50484(2) 0.46263(3) 0.03626(10) Uani 1 1 d . . . . .
Fe1 Fe 0.72054(2) 0.56178(2) 0.43242(3) 0.02150(11) Uani 1 1 d . . . . .
P1 P 0.74152(2) 0.58539(2) 0.58121(6) 0.02707(18) Uani 1 1 d . . . . .
P2 P 0.68683(2) 0.53326(2) 0.29666(6) 0.02508(18) Uani 1 1 d . . . . .
N3 N 0.71264(6) 0.63190(7) 0.39718(16) 0.0205(5) Uani 1 1 d . . . . .
N2 N 0.80006(7) 0.60534(7) 0.34578(17) 0.0228(5) Uani 1 1 d . . . . .
N1 N 0.66611(7) 0.53076(7) 0.49641(19) 0.0273(6) Uani 1 1 d . . . . .
H1 H 0.6565(9) 0.5466(9) 0.492(2) 0.033 Uiso 1 1 d R . . . .
C27 C 0.72012(8) 0.69328(8) 0.45758(19) 0.0208(6) Uani 1 1 d . . . . .
C25 C 0.71460(8) 0.60410(8) 0.41035(19) 0.0200(6) Uani 1 1 d . . . . .
C17 C 0.76904(8) 0.58792(8) 0.3786(2) 0.0216(6) Uani 1 1 d . . . . .
C20 C 0.83153(8) 0.68977(8) 0.2892(2) 0.0240(6) Uani 1 1 d . . . . .
H20 H 0.808924 0.674361 0.251802 0.029 Uiso 1 1 calc R . . . .
C19 C 0.85212(8) 0.67305(8) 0.3278(2) 0.0221(6) Uani 1 1 d . . . . .
C26 C 0.70239(8) 0.66177(8) 0.3828(2) 0.0230(6) Uani 1 1 d . . . . .
H26A H 0.673549 0.649713 0.384103 0.028 Uiso 1 1 calc R . . . .
H26B H 0.711648 0.673724 0.319576 0.028 Uiso 1 1 calc R . . . .
C24 C 0.88506(9) 0.69584(9) 0.3821(2) 0.0293(7) Uani 1 1 d . . . . .
H24 H 0.899503 0.684694 0.408074 0.035 Uiso 1 1 calc R . . . .
C28 C 0.69679(9) 0.69445(9) 0.5301(2) 0.0295(7) Uani 1 1 d . . . . .
H28 H 0.669836 0.675145 0.532791 0.035 Uiso 1 1 calc R . . . .
C21 C 0.84383(9) 0.72868(9) 0.3052(2) 0.0311(7) Uani 1 1 d . . . . .
H21 H 0.829837 0.740098 0.278150 0.037 Uiso 1 1 calc R . . . .
C4 C 0.75659(9) 0.63740(9) 0.6034(2) 0.0294(7) Uani 1 1 d . . . . .
H4 H 0.736898 0.642114 0.570387 0.035 Uiso 1 1 calc R . . . .
C18 C 0.83888(8) 0.63046(9) 0.3110(2) 0.0324(8) Uani 1 1 d . . . . .
H18A H 0.839626 0.625956 0.242252 0.039 Uiso 1 1 calc R . . . .
H18B H 0.857180 0.623851 0.342848 0.039 Uiso 1 1 calc R . . . .
C32 C 0.75937(9) 0.72139(9) 0.4548(2) 0.0287(7) Uani 1 1 d . . . . .
H32 H 0.775507 0.721002 0.405402 0.034 Uiso 1 1 calc R . . . .
C6 C 0.79617(9) 0.66515(9) 0.5573(2) 0.0307(7) Uani 1 1 d . . . . .
H6A H 0.816613 0.661555 0.586939 0.046 Uiso 1 1 calc GR . . . .
H6B H 0.802289 0.692277 0.566014 0.046 Uiso 1 1 calc GR . . . .
H6C H 0.794903 0.659359 0.489519 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.63809(8) 0.49551(8) 0.4440(2) 0.0339(8) Uani 1 1 d . . . . .
H9A H 0.611794 0.484228 0.472926 0.041 Uiso 1 1 calc R . . . .
H9B H 0.646358 0.475611 0.446766 0.041 Uiso 1 1 calc R . . . .
C29 C 0.71255(10) 0.72346(9) 0.5982(2) 0.0369(8) Uani 1 1 d . . . . .
H29 H 0.696403 0.724291 0.646962 0.044 Uiso 1 1 calc R . . . .
C10 C 0.63663(8) 0.50650(9) 0.3421(2) 0.0310(7) Uani 1 1 d . . . . .
H10A H 0.624420 0.523110 0.338304 0.037 Uiso 1 1 calc R . . . .
H10B H 0.620803 0.482635 0.303900 0.037 Uiso 1 1 calc R . . . .
C16 C 0.72693(9) 0.59752(9) 0.1753(2) 0.0346(8) Uani 1 1 d . . . . .
H16A H 0.735531 0.615987 0.228304 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.726134 0.610774 0.117334 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.745307 0.587873 0.166833 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.87648(10) 0.75122(10) 0.3606(2) 0.0379(8) Uani 1 1 d . . . . .
H22 H 0.884731 0.777956 0.372259 0.045 Uiso 1 1 calc R . . . .
C23 C 0.89695(10) 0.73460(10) 0.3987(2) 0.0391(8) Uani 1 1 d . . . . .
H23 H 0.919406 0.750001 0.436554 0.047 Uiso 1 1 calc R . . . .
C7 C 0.69530(9) 0.56056(10) 0.6473(2) 0.0374(8) Uani 1 1 d . . . . .
H7A H 0.700241 0.555335 0.712951 0.045 Uiso 1 1 calc R . . . .
H7B H 0.683325 0.577403 0.649957 0.045 Uiso 1 1 calc R . . . .
C31 C 0.77529(10) 0.75025(9) 0.5243(2) 0.0361(8) Uani 1 1 d . . . . .
H31 H 0.802350 0.769278 0.522728 0.043 Uiso 1 1 calc R . . . .
C30 C 0.75185(11) 0.75123(9) 0.5951(2) 0.0395(9) Uani 1 1 d . . . . .
H30 H 0.762748 0.771095 0.642096 0.047 Uiso 1 1 calc R . . . .
C11 C 0.69337(9) 0.49509(9) 0.2369(2) 0.0338(8) Uani 1 1 d . U . . .
H11 H 0.688411 0.475122 0.286728 0.041 Uiso 1 1 calc R . . . .
C3 C 0.81258(9) 0.58480(11) 0.5849(3) 0.0419(9) Uani 1 1 d . . . . .
H3A H 0.802928 0.564317 0.536308 0.063 Uiso 1 1 calc GR . . . .
H3B H 0.832452 0.583338 0.623442 0.063 Uiso 1 1 calc GR . . . .
H3C H 0.824147 0.610507 0.554322 0.063 Uiso 1 1 calc GR . . . .
C14 C 0.68649(9) 0.56341(9) 0.1958(2) 0.0357(8) Uani 1 1 d . . . . .
H14 H 0.678987 0.546078 0.138837 0.043 Uiso 1 1 calc R . . . .
C1 C 0.77842(9) 0.57888(11) 0.6483(2) 0.0393(8) Uani 1 1 d . . . . .
H1A H 0.789775 0.600308 0.696468 0.047 Uiso 1 1 calc R . . . .
C5 C 0.75605(10) 0.64800(11) 0.7071(2) 0.0397(8) Uani 1 1 d . . . . .
H5A H 0.730596 0.629681 0.735032 0.060 Uiso 1 1 calc GR . . . .
H5B H 0.760425 0.674695 0.711338 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.776778 0.646441 0.741618 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.65664(10) 0.57651(11) 0.2030(3) 0.0442(9) Uani 1 1 d . . . . .
H15A H 0.630396 0.554047 0.192749 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.662109 0.596480 0.154794 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.658003 0.587505 0.265971 0.066 Uiso 1 1 calc GR . . . .
C8 C 0.66790(9) 0.52244(10) 0.5981(2) 0.0383(8) Uani 1 1 d . . . . .
H8A H 0.677594 0.503784 0.605244 0.046 Uiso 1 1 calc R . . . .
H8B H 0.641471 0.510612 0.626565 0.046 Uiso 1 1 calc R . . . .
C13 C 0.73569(9) 0.51089(10) 0.2058(3) 0.0422(9) Uani 1 1 d . . . . .
H13A H 0.741579 0.528823 0.152301 0.063 Uiso 1 1 calc GR . . . .
H13B H 0.739355 0.489082 0.186435 0.063 Uiso 1 1 calc GR . . . .
H13C H 0.753299 0.524916 0.258533 0.063 Uiso 1 1 calc GR . . . .
C2 C 0.76237(12) 0.54083(11) 0.7028(3) 0.0542(11) Uani 1 1 d . . . . .
H2A H 0.741581 0.538118 0.745507 0.081 Uiso 1 1 calc GR . . . .
H2B H 0.783424 0.540929 0.739811 0.081 Uiso 1 1 calc GR . . . .
H2C H 0.751709 0.518824 0.658300 0.081 Uiso 1 1 calc GR . . . .
C12 C 0.66522(10) 0.47267(11) 0.1567(3) 0.0587(12) Uani 1 1 d . U . . .
H12A H 0.638263 0.463040 0.177809 0.088 Uiso 1 1 calc GR . . . .
H12B H 0.668409 0.450467 0.138368 0.088 Uiso 1 1 calc GR . . . .
H12C H 0.670864 0.490075 0.102200 0.088 Uiso 1 1 calc GR . . . .


_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
Br1 Fe1 2.4894(5) . ?
Fe1 P1 2.2804(9) . ?
Fe1 P2 2.2840(9) . ?
Fe1 N1 2.073(2) . ?
Fe1 C25 1.826(3) . ?
Fe1 C17 1.824(3) . ?
P1 C4 1.855(3) . ?
P1 C7 1.836(3) . ?
P1 C1 1.860(3) . ?
P2 C10 1.833(3) . ?
P2 C11 1.854(3) . ?
P2 C14 1.860(3) . ?
N3 C25 1.152(3) . ?
N3 C26 1.439(3) . ?
N2 C17 1.160(3) . ?
N2 C18 1.433(4) . ?
N1 H1 0.88(3) . ?
N1 C9 1.472(4) . ?
N1 C8 1.483(4) . ?
C27 C26 1.511(4) . ?
C27 C28 1.393(4) . ?
C27 C32 1.383(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(4) . ?
C20 C21 1.378(4) . ?
C19 C24 1.385(4) . ?
C19 C18 1.508(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.377(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(4) . ?
C4 H4 1.0000 . ?
C4 C6 1.533(4) . ?
C4 C5 1.527(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C31 1.392(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.512(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C14 1.515(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.513(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.377(5) . ?
C30 H30 0.9500 . ?
C11 H11 1.0000 . ?
C11 C13 1.526(4) . ?
C11 C12 1.523(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C1 1.536(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.508(4) . ?
C1 H1A 1.0000 . ?
C1 C2 1.515(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
P1 Fe1 Br1 91.33(3) . . ?
P1 Fe1 P2 168.03(3) . . ?
P2 Fe1 Br1 90.70(2) . . ?
N1 Fe1 Br1 88.28(7) . . ?
N1 Fe1 P1 84.06(8) . . ?
N1 Fe1 P2 84.21(8) . . ?
C25 Fe1 Br1 179.00(9) . . ?
C25 Fe1 P1 88.29(9) . . ?
C25 Fe1 P2 89.86(9) . . ?
C25 Fe1 N1 92.60(11) . . ?
C17 Fe1 Br1 89.69(8) . . ?
C17 Fe1 P1 95.11(9) . . ?
C17 Fe1 P2 96.70(9) . . ?
C17 Fe1 N1 177.79(11) . . ?
C17 Fe1 C25 89.42(12) . . ?
C4 P1 Fe1 117.23(10) . . ?
C4 P1 C1 103.11(15) . . ?
C7 P1 Fe1 100.96(11) . . ?
C7 P1 C4 100.82(15) . . ?
C7 P1 C1 107.72(15) . . ?
C1 P1 Fe1 124.24(12) . . ?
C10 P2 Fe1 100.66(11) . . ?
C10 P2 C11 103.93(14) . . ?
C10 P2 C14 106.60(15) . . ?
C11 P2 Fe1 119.95(11) . . ?
C11 P2 C14 102.65(16) . . ?
C14 P2 Fe1 121.12(11) . . ?
C25 N3 C26 169.2(3) . . ?
C17 N2 C18 173.7(3) . . ?
Fe1 N1 H1 104(2) . . ?
C9 N1 Fe1 113.89(19) . . ?
C9 N1 H1 104(2) . . ?
C9 N1 C8 112.0(2) . . ?
C8 N1 Fe1 113.77(18) . . ?
C8 N1 H1 108(2) . . ?
C28 C27 C26 120.0(3) . . ?
C32 C27 C26 120.8(3) . . ?
C32 C27 C28 119.2(3) . . ?
N3 C25 Fe1 176.9(2) . . ?
N2 C17 Fe1 178.3(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C20 C19 C18 120.6(3) . . ?
C24 C19 C20 119.4(3) . . ?
C24 C19 C18 120.0(3) . . ?
N3 C26 C27 111.8(2) . . ?
N3 C26 H26A 109.3 . . ?
N3 C26 H26B 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
P1 C4 H4 106.1 . . ?
C6 C4 P1 111.5(2) . . ?
C6 C4 H4 106.1 . . ?
C5 C4 P1 115.1(2) . . ?
C5 C4 H4 106.1 . . ?
C5 C4 C6 111.1(3) . . ?
N2 C18 C19 111.8(2) . . ?
N2 C18 H18A 109.3 . . ?
N2 C18 H18B 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C27 C32 H32 119.9 . . ?
C27 C32 C31 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
N1 C9 C10 109.0(2) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
P2 C10 H10A 110.0 . . ?
P2 C10 H10B 110.0 . . ?
C9 C10 P2 108.3(2) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
P1 C7 H7A 109.9 . . ?
P1 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 P1 108.8(2) . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
P2 C11 H11 105.5 . . ?
C13 C11 P2 111.6(2) . . ?
C13 C11 H11 105.5 . . ?
C12 C11 P2 117.0(2) . . ?
C12 C11 H11 105.5 . . ?
C12 C11 C13 110.7(3) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
P2 C14 H14 105.9 . . ?
C16 C14 P2 111.9(2) . . ?
C16 C14 H14 105.9 . . ?
C15 C14 P2 115.1(2) . . ?
C15 C14 C16 111.4(3) . . ?
C15 C14 H14 105.9 . . ?
P1 C1 H1A 106.3 . . ?
C3 C1 P1 111.7(2) . . ?
C3 C1 H1A 106.3 . . ?
C2 C1 P1 115.3(2) . . ?
C2 C1 C3 110.3(3) . . ?
C2 C1 H1A 106.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C8 C7 108.3(3) . . ?
N1 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.009 1414 365 ' '
2 0.333 0.667 0.197 1415 365 ' '
3 0.667 0.333 0.864 1416 365 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/pentane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mo_dhng084
_database_code_depnum_ccdc_archive 'CCDC 2006534'
loop_
_audit_author_name
_audit_author_address
'Frederic Capet'
;CNRS, UCCS
France
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_audit_creation_date             2017-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Ru(H)(Cl)(t-BuNC)(PNPH)]'
_chemical_formula_moiety         'C21 H47 Cl N2 P2 Ru'
_chemical_formula_sum            'C21 H47 Cl N2 P2 Ru'
_chemical_formula_weight         526.06
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.7421(9)
_cell_length_b                   8.9920(4)
_cell_length_c                   19.7986(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.490(3)
_cell_angle_gamma                90
_cell_volume                     2642.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9136
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0647 before and 0.0476 after correction. The Ratio 
of minimum to maximum transmission is 0.9623. The λ/2 correction 
factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72055
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.486
_diffrn_reflns_theta_min         1.372
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6911
_reflns_number_total             8021
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         8021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+1.1077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0495
_refine_special_details          
;
H atoms were positioned geometrically and allowed to ride on their parent 
atoms except for H atoms bonded to N and Ru atoms ; those H atoms were 
located from a difference Fourier map and refined freely.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C1(H1A), C11(H11), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C8(H8A,H8B), C7(H7A,H7B), C9(H9A,H9B)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C16(H16A,
 H16B,H16C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.20692(2) 0.61378(2) 0.60383(2) 0.01010(3) Uani 1 1 d . . . . .
Cl1 Cl 0.10275(2) 0.39133(3) 0.58994(2) 0.01541(6) Uani 1 1 d . . . . .
P1 P 0.13094(2) 0.73407(4) 0.66960(2) 0.01155(6) Uani 1 1 d . . . . .
P2 P 0.25530(2) 0.52339(4) 0.51382(2) 0.01387(7) Uani 1 1 d . . . . .
N1 N 0.09756(7) 0.70218(12) 0.51339(6) 0.0128(2) Uani 1 1 d . . . . .
N2 N 0.37171(8) 0.52133(14) 0.73082(6) 0.0229(3) Uani 1 1 d . . . . .
C4 C 0.07865(9) 0.62081(15) 0.72360(7) 0.0154(2) Uani 1 1 d . . . . .
H4 H 0.0487 0.5353 0.6924 0.018 Uiso 1 1 calc R . . . .
C1 C 0.17970(9) 0.89863(14) 0.72597(7) 0.0154(2) Uani 1 1 d . . . . .
H1A H 0.1419 0.9212 0.7565 0.018 Uiso 1 1 calc R . . . .
C17 C 0.30596(9) 0.55011(15) 0.68206(7) 0.0161(3) Uani 1 1 d . . . . .
C10 C 0.16659(9) 0.59014(16) 0.43152(7) 0.0179(3) Uani 1 1 d . . . . .
H10A H 0.1936 0.6128 0.3941 0.021 Uiso 1 1 calc R . . . .
H10B H 0.1206 0.5117 0.4130 0.021 Uiso 1 1 calc R . . . .
C3 C 0.27598(9) 0.86575(16) 0.77535(7) 0.0200(3) Uani 1 1 d . . . . .
H3A H 0.2753 0.7804 0.8060 0.030 Uiso 1 1 calc GR . . . .
H3B H 0.3001 0.9529 0.8053 0.030 Uiso 1 1 calc GR . . . .
H3C H 0.3140 0.8429 0.7463 0.030 Uiso 1 1 calc GR . . . .
C8 C 0.05321(9) 0.83513(15) 0.53088(7) 0.0164(3) Uani 1 1 d . . . . .
H8A H -0.0023 0.8584 0.4905 0.020 Uiso 1 1 calc R . . . .
H8B H 0.0941 0.9218 0.5388 0.020 Uiso 1 1 calc R . . . .
C7 C 0.02990(9) 0.80444(15) 0.59814(7) 0.0164(3) Uani 1 1 d . . . . .
H7A H -0.0190 0.7298 0.5877 0.020 Uiso 1 1 calc R . . . .
H7B H 0.0085 0.8970 0.6143 0.020 Uiso 1 1 calc R . . . .
C2 C 0.18033(11) 1.03556(16) 0.68047(8) 0.0239(3) Uani 1 1 d . . . . .
H2A H 0.2170 1.0153 0.6501 0.036 Uiso 1 1 calc GR . . . .
H2B H 0.2059 1.1202 0.7119 0.036 Uiso 1 1 calc GR . . . .
H2C H 0.1185 1.0591 0.6503 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.36119(9) 0.58856(17) 0.50161(7) 0.0209(3) Uani 1 1 d . . . . .
H11 H 0.3658 0.5414 0.4572 0.025 Uiso 1 1 calc R . . . .
C9 C 0.12263(9) 0.72939(16) 0.44872(7) 0.0178(3) Uani 1 1 d . . . . .
H9A H 0.1651 0.8141 0.4573 0.021 Uiso 1 1 calc R . . . .
H9B H 0.0682 0.7547 0.4077 0.021 Uiso 1 1 calc R . . . .
C6 C 0.14939(10) 0.55228(17) 0.78928(8) 0.0220(3) Uani 1 1 d . . . . .
H6A H 0.1962 0.5036 0.7746 0.033 Uiso 1 1 calc GR . . . .
H6B H 0.1206 0.4787 0.8111 0.033 Uiso 1 1 calc GR . . . .
H6C H 0.1767 0.6306 0.8242 0.033 Uiso 1 1 calc GR . . . .
C14 C 0.25103(10) 0.31945(16) 0.49722(8) 0.0210(3) Uani 1 1 d . . . . .
H14 H 0.1864 0.2911 0.4861 0.025 Uiso 1 1 calc R . . . .
C18 C 0.42789(10) 0.42962(17) 0.78889(8) 0.0219(3) Uani 1 1 d . . . . .
C5 C 0.00439(10) 0.69945(17) 0.74396(8) 0.0229(3) Uani 1 1 d . . . . .
H5A H 0.0295 0.7872 0.7732 0.034 Uiso 1 1 calc GR . . . .
H5B H -0.0201 0.6312 0.7714 0.034 Uiso 1 1 calc GR . . . .
H5C H -0.0438 0.7303 0.7004 0.034 Uiso 1 1 calc GR . . . .
C16 C 0.30269(11) 0.22951(18) 0.56371(9) 0.0295(3) Uani 1 1 d . . . . .
H16A H 0.3676 0.2441 0.5745 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.2882 0.1238 0.5548 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.2855 0.2629 0.6045 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.44303(9) 0.5410(2) 0.56477(8) 0.0287(3) Uani 1 1 d . . . . .
H13A H 0.4361 0.5758 0.6095 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.4977 0.5845 0.5596 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.4479 0.4324 0.5657 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.27511(12) 0.27231(19) 0.43161(9) 0.0339(4) Uani 1 1 d . . . . .
H15A H 0.2406 0.3323 0.3902 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.2604 0.1670 0.4215 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.3397 0.2875 0.4411 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.36080(11) 0.75753(18) 0.49219(8) 0.0287(3) Uani 1 1 d . . . . .
H12A H 0.3112 0.7858 0.4490 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.4181 0.7892 0.4875 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.3529 0.8058 0.5341 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.44066(12) 0.5110(2) 0.85918(8) 0.0350(4) Uani 1 1 d . . . . .
H19A H 0.4683 0.6083 0.8581 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.4799 0.4523 0.8991 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.3820 0.5248 0.8655 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.37915(11) 0.28230(18) 0.78732(9) 0.0305(3) Uani 1 1 d . . . . .
H20A H 0.3209 0.3011 0.7936 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.4158 0.2183 0.8262 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.3694 0.2330 0.7412 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.51726(11) 0.4042(2) 0.77721(10) 0.0360(4) Uani 1 1 d . . . . .
H21A H 0.5067 0.3554 0.7309 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.5557 0.3408 0.8156 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.5472 0.5000 0.7777 0.054 Uiso 1 1 calc GR . . . .
H1 H 0.0578(10) 0.6333(18) 0.5028(8) 0.016(4) Uiso 1 1 d . . . . .
H H 0.2618(11) 0.7627(19) 0.6053(9) 0.032(5) Uiso 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 Cl1 2.5426(3) . ?
Ru1 P1 2.3097(3) . ?
Ru1 P2 2.3071(3) . ?
Ru1 N1 2.1783(10) . ?
Ru1 C17 1.8831(13) . ?
Ru1 H 1.588(17) . ?
P1 C4 1.8561(13) . ?
P1 C1 1.8581(13) . ?
P1 C7 1.8522(13) . ?
P2 C10 1.8566(13) . ?
P2 C11 1.8572(14) . ?
P2 C14 1.8603(15) . ?
N1 C8 1.4825(17) . ?
N1 C9 1.4806(16) . ?
N1 H1 0.855(16) . ?
N2 C17 1.1847(17) . ?
N2 C18 1.4510(18) . ?
C4 H4 1.0000 . ?
C4 C6 1.5311(19) . ?
C4 C5 1.5308(19) . ?
C1 H1A 1.0000 . ?
C1 C3 1.5335(19) . ?
C1 C2 1.5276(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.5231(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.5199(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C13 1.527(2) . ?
C11 C12 1.530(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C16 1.528(2) . ?
C14 C15 1.529(2) . ?
C18 C19 1.525(2) . ?
C18 C20 1.526(2) . ?
C18 C21 1.517(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
Cl1 Ru1 H 172.9(6) . . ?
P1 Ru1 Cl1 89.589(12) . . ?
P1 Ru1 H 88.6(6) . . ?
P2 Ru1 Cl1 90.372(12) . . ?
P2 Ru1 P1 165.230(12) . . ?
P2 Ru1 H 89.6(6) . . ?
N1 Ru1 Cl1 83.91(3) . . ?
N1 Ru1 P1 82.92(3) . . ?
N1 Ru1 P2 82.39(3) . . ?
N1 Ru1 H 89.0(6) . . ?
C17 Ru1 Cl1 100.19(4) . . ?
C17 Ru1 P1 96.96(4) . . ?
C17 Ru1 P2 97.58(4) . . ?
C17 Ru1 N1 175.90(5) . . ?
C17 Ru1 H 86.9(6) . . ?
C4 P1 Ru1 118.71(4) . . ?
C4 P1 C1 105.35(6) . . ?
C1 P1 Ru1 121.58(4) . . ?
C7 P1 Ru1 101.75(4) . . ?
C7 P1 C4 101.22(6) . . ?
C7 P1 C1 105.31(6) . . ?
C10 P2 Ru1 102.62(4) . . ?
C10 P2 C11 103.22(6) . . ?
C10 P2 C14 101.03(6) . . ?
C11 P2 Ru1 122.10(5) . . ?
C11 P2 C14 105.62(7) . . ?
C14 P2 Ru1 118.82(5) . . ?
Ru1 N1 H1 104.5(10) . . ?
C8 N1 Ru1 114.01(8) . . ?
C8 N1 H1 106.2(10) . . ?
C9 N1 Ru1 113.93(8) . . ?
C9 N1 C8 110.54(10) . . ?
C9 N1 H1 107.0(10) . . ?
C17 N2 C18 154.91(14) . . ?
P1 C4 H4 105.9 . . ?
C6 C4 P1 111.92(9) . . ?
C6 C4 H4 105.9 . . ?
C5 C4 P1 115.00(10) . . ?
C5 C4 H4 105.9 . . ?
C5 C4 C6 111.42(11) . . ?
P1 C1 H1A 108.3 . . ?
C3 C1 P1 110.59(9) . . ?
C3 C1 H1A 108.3 . . ?
C2 C1 P1 111.74(9) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 C3 109.38(11) . . ?
N2 C17 Ru1 174.35(12) . . ?
P2 C10 H10A 109.8 . . ?
P2 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C9 C10 P2 109.53(9) . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
N1 C8 C7 109.17(10) . . ?
H8A C8 H8B 108.3 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
P1 C7 H7A 109.8 . . ?
P1 C7 H7B 109.8 . . ?
C8 C7 P1 109.54(9) . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P2 C11 H11 108.2 . . ?
C13 C11 P2 110.72(10) . . ?
C13 C11 H11 108.2 . . ?
C13 C11 C12 110.22(13) . . ?
C12 C11 P2 111.22(10) . . ?
C12 C11 H11 108.2 . . ?
N1 C9 C10 109.25(11) . . ?
N1 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P2 C14 H14 105.3 . . ?
C16 C14 P2 113.08(10) . . ?
C16 C14 H14 105.3 . . ?
C16 C14 C15 111.94(13) . . ?
C15 C14 P2 114.75(11) . . ?
C15 C14 H14 105.3 . . ?
N2 C18 C19 108.07(13) . . ?
N2 C18 C20 107.93(12) . . ?
N2 C18 C21 108.41(12) . . ?
C19 C18 C20 110.33(13) . . ?
C21 C18 C19 111.39(14) . . ?
C21 C18 C20 110.58(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/pentane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mo_dhng126
_database_code_depnum_ccdc_archive 'CCDC 2006536'
loop_
_audit_author_name
_audit_author_address
'Frederic Capet'
;CNRS, UCCS
France
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        '[Ru(H)(PhCH2NC)2(PNPH)](Cl)'
_chemical_formula_moiety         'C32 H52 N3 P2 Ru, Cl, H2 O'
_chemical_formula_sum            'C32 H54 Cl N3 O P2 Ru'
_chemical_formula_weight         695.24
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4151(3)
_cell_length_b                   10.9654(4)
_cell_length_c                   15.7393(5)
_cell_angle_alpha                94.005(2)
_cell_angle_beta                 97.658(2)
_cell_angle_gamma                96.241(2)
_cell_volume                     1764.43(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9647
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      33.04
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0719 before and 0.0461 after correction. The Ratio 
of minimum to maximum transmission is 0.9202. The λ/2 correction factor is
 Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            99252
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.111
_diffrn_reflns_theta_min         1.310
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11872
_reflns_number_total             13384
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         13384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+0.6038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0605
_refine_special_details          
;
H atoms were positioned geometrically and allowed to ride on their 
parent atoms except for H atoms bonded to N, Ru and O atoms ; those 
H atoms were located from a difference Fourier map and refined freely.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C14(H14), C1(H1A), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C18(H18A,H18B), C8(H8A,H8B), C9(H9A,H9B),
 C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C28(H28), C32(H32), C24(H24), C29(H29), C21(H21), C30(H30),
 C23(H23), C31(H31), C22(H22)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C),
 C15(H15A,H15B,H15C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.21039(2) 0.35754(2) 0.19270(2) 0.01072(2) Uani 1 1 d . . . . .
P1 P 0.36925(3) 0.51973(2) 0.18175(2) 0.01233(5) Uani 1 1 d . . . . .
P2 P 0.04018(3) 0.19747(2) 0.16555(2) 0.01251(5) Uani 1 1 d . . . . .
Cl1 Cl 0.41470(4) 0.19429(3) -0.03019(2) 0.02974(7) Uani 1 1 d . . . . .
N1 N 0.19478(9) 0.34321(8) 0.05226(6) 0.01388(16) Uani 1 1 d . . . . .
O1 O 0.31011(12) -0.07744(12) 0.00464(9) 0.0393(3) Uani 1 1 d . . . . .
N2 N 0.41216(10) 0.16130(9) 0.19549(6) 0.01785(18) Uani 1 1 d . . . . .
N3 N 0.21720(11) 0.40460(11) 0.38827(7) 0.0239(2) Uani 1 1 d . . . . .
C17 C 0.34012(10) 0.23490(10) 0.19658(7) 0.01439(18) Uani 1 1 d . . . . .
C25 C 0.21463(11) 0.38554(10) 0.31405(7) 0.01549(19) Uani 1 1 d . . . . .
C7 C 0.36866(11) 0.51663(10) 0.06466(7) 0.0165(2) Uani 1 1 d . . . . .
H7A H 0.390468 0.601161 0.048311 0.020 Uiso 1 1 calc R . . . .
H7B H 0.435183 0.465660 0.047326 0.020 Uiso 1 1 calc R . . . .
C19 C 0.55998(11) 0.03485(10) 0.27383(8) 0.0170(2) Uani 1 1 d . . . . .
C10 C 0.02033(12) 0.17024(10) 0.04726(7) 0.0172(2) Uani 1 1 d . . . . .
H10A H 0.074108 0.105870 0.030587 0.021 Uiso 1 1 calc R . . . .
H10B H -0.072089 0.141392 0.024655 0.021 Uiso 1 1 calc R . . . .
C18 C 0.49579(12) 0.06742(11) 0.18772(8) 0.0200(2) Uani 1 1 d . . . . .
H18A H 0.564359 0.095521 0.153151 0.024 Uiso 1 1 calc R . . . .
H18B H 0.444254 -0.007367 0.156460 0.024 Uiso 1 1 calc R . . . .
C20 C 0.64062(11) -0.05884(11) 0.27342(8) 0.0194(2) Uani 1 1 d . . . . .
H20 H 0.652092 -0.100433 0.220458 0.023 Uiso 1 1 calc R . . . .
C4 C 0.35796(11) 0.68328(10) 0.21435(8) 0.0165(2) Uani 1 1 d . . . . .
H4 H 0.434020 0.733429 0.196131 0.020 Uiso 1 1 calc R . . . .
C14 C 0.07599(11) 0.04487(10) 0.20072(7) 0.01514(19) Uani 1 1 d . . . . .
H14 H 0.143822 0.018658 0.166284 0.018 Uiso 1 1 calc R . . . .
C1 C 0.53906(10) 0.49398(10) 0.22099(8) 0.0172(2) Uani 1 1 d . . . . .
H1A H 0.556216 0.420369 0.184932 0.021 Uiso 1 1 calc R . . . .
C16 C 0.13726(12) 0.05004(11) 0.29525(8) 0.0200(2) Uani 1 1 d . . . . .
H16A H 0.199049 0.124946 0.309676 0.030 Uiso 1 1 calc GR . . . .
H16B H 0.183330 -0.022309 0.304352 0.030 Uiso 1 1 calc GR . . . .
H16C H 0.068569 0.050788 0.332144 0.030 Uiso 1 1 calc GR . . . .
C8 C 0.23424(11) 0.46317(10) 0.01886(7) 0.01650(19) Uani 1 1 d . . . . .
H8A H 0.169992 0.520994 0.028755 0.020 Uiso 1 1 calc R . . . .
H8B H 0.236369 0.451133 -0.043836 0.020 Uiso 1 1 calc R . . . .
C2 C 0.64298(11) 0.59783(11) 0.20727(9) 0.0218(2) Uani 1 1 d . . . . .
H2A H 0.625023 0.622331 0.148565 0.033 Uiso 1 1 calc GR . . . .
H2B H 0.729241 0.569053 0.215922 0.033 Uiso 1 1 calc GR . . . .
H2C H 0.641187 0.668603 0.248539 0.033 Uiso 1 1 calc GR . . . .
C3 C 0.55755(12) 0.45860(12) 0.31379(8) 0.0226(2) Uani 1 1 d . . . . .
H3A H 0.560543 0.532230 0.353388 0.034 Uiso 1 1 calc GR . . . .
H3B H 0.639448 0.422370 0.325206 0.034 Uiso 1 1 calc GR . . . .
H3C H 0.484504 0.398522 0.322212 0.034 Uiso 1 1 calc GR . . . .
C6 C 0.23374(12) 0.72580(11) 0.16839(9) 0.0216(2) Uani 1 1 d . . . . .
H6A H 0.234765 0.717648 0.106090 0.032 Uiso 1 1 calc GR . . . .
H6B H 0.229677 0.812127 0.187462 0.032 Uiso 1 1 calc GR . . . .
H6C H 0.157254 0.674842 0.182203 0.032 Uiso 1 1 calc GR . . . .
C15 C -0.03997(12) -0.05643(10) 0.18035(8) 0.0194(2) Uani 1 1 d . . . . .
H15A H -0.104581 -0.041914 0.218685 0.029 Uiso 1 1 calc GR . . . .
H15B H -0.009523 -0.136754 0.188890 0.029 Uiso 1 1 calc GR . . . .
H15C H -0.079922 -0.055357 0.120439 0.029 Uiso 1 1 calc GR . . . .
C9 C 0.06289(11) 0.28997(10) 0.00937(7) 0.0174(2) Uani 1 1 d . . . . .
H9A H 0.064378 0.273674 -0.053137 0.021 Uiso 1 1 calc R . . . .
H9B H -0.000370 0.349479 0.017401 0.021 Uiso 1 1 calc R . . . .
C5 C 0.36677(13) 0.70805(12) 0.31205(8) 0.0233(2) Uani 1 1 d . . . . .
H5A H 0.295668 0.657093 0.332329 0.035 Uiso 1 1 calc GR . . . .
H5B H 0.359533 0.795199 0.326480 0.035 Uiso 1 1 calc GR . . . .
H5C H 0.450749 0.687707 0.339865 0.035 Uiso 1 1 calc GR . . . .
C13 C -0.12710(13) 0.23105(12) 0.28657(9) 0.0255(3) Uani 1 1 d . . . . .
H13A H -0.104334 0.156413 0.312846 0.038 Uiso 1 1 calc GR . . . .
H13B H -0.214251 0.247030 0.297974 0.038 Uiso 1 1 calc GR . . . .
H13C H -0.063238 0.301064 0.311164 0.038 Uiso 1 1 calc GR . . . .
C28 C 0.07663(14) 0.26482(12) 0.49878(9) 0.0255(2) Uani 1 1 d . . . . .
H28 H 0.098235 0.224316 0.448169 0.031 Uiso 1 1 calc R . . . .
C27 C 0.12820(11) 0.38609(11) 0.52406(7) 0.0194(2) Uani 1 1 d . . . . .
C32 C 0.09427(13) 0.44395(13) 0.59811(8) 0.0244(2) Uani 1 1 d . . . . .
H32 H 0.128166 0.527238 0.615432 0.029 Uiso 1 1 calc R . . . .
C26 C 0.21931(14) 0.45870(13) 0.47389(8) 0.0257(3) Uani 1 1 d . . . . .
H26A H 0.194620 0.543160 0.471134 0.031 Uiso 1 1 calc R . . . .
H26B H 0.309321 0.465059 0.504813 0.031 Uiso 1 1 calc R . . . .
C24 C 0.54310(13) 0.09465(12) 0.35172(8) 0.0244(2) Uani 1 1 d . . . . .
H24 H 0.487929 0.158133 0.352468 0.029 Uiso 1 1 calc R . . . .
C11 C -0.12628(11) 0.21337(10) 0.18958(8) 0.0187(2) Uani 1 1 d . . . . .
H11 H -0.182832 0.135033 0.167412 0.022 Uiso 1 1 calc R . . . .
C29 C -0.00730(14) 0.20244(13) 0.54814(10) 0.0297(3) Uani 1 1 d . . . . .
H29 H -0.042972 0.119617 0.530748 0.036 Uiso 1 1 calc R . . . .
C21 C 0.70402(13) -0.09126(12) 0.35030(9) 0.0265(3) Uani 1 1 d . . . . .
H21 H 0.759110 -0.154819 0.349781 0.032 Uiso 1 1 calc R . . . .
C12 C -0.18319(12) 0.31817(12) 0.14383(10) 0.0274(3) Uani 1 1 d . . . . .
H12A H -0.126051 0.395326 0.161409 0.041 Uiso 1 1 calc GR . . . .
H12B H -0.270100 0.326327 0.159337 0.041 Uiso 1 1 calc GR . . . .
H12C H -0.189867 0.299992 0.081437 0.041 Uiso 1 1 calc GR . . . .
C30 C -0.03836(14) 0.26055(14) 0.62174(10) 0.0300(3) Uani 1 1 d . . . . .
H30 H -0.094374 0.217327 0.655373 0.036 Uiso 1 1 calc R . . . .
C23 C 0.60702(15) 0.06153(15) 0.42861(9) 0.0317(3) Uani 1 1 d . . . . .
H23 H 0.595574 0.102650 0.481745 0.038 Uiso 1 1 calc R . . . .
C31 C 0.01150(14) 0.38122(14) 0.64683(9) 0.0291(3) Uani 1 1 d . . . . .
H31 H -0.010747 0.421362 0.697367 0.035 Uiso 1 1 calc R . . . .
C22 C 0.68738(15) -0.03138(14) 0.42783(10) 0.0324(3) Uani 1 1 d . . . . .
H22 H 0.730897 -0.053895 0.480341 0.039 Uiso 1 1 calc R . . . .
H1 H 0.2510(15) 0.2925(14) 0.0374(10) 0.020(4) Uiso 1 1 d . . . . .
H33 H 0.1020(17) 0.4532(16) 0.1824(11) 0.033(5) Uiso 1 1 d . . . . .
H1B H 0.3321(19) -0.009(2) -0.0035(13) 0.041(5) Uiso 1 1 d . . . . .
H1C H 0.376(2) -0.1126(19) 0.0096(13) 0.044(6) Uiso 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 P1 2.3258(3) . ?
Ru1 P2 2.3287(3) . ?
Ru1 N1 2.1880(9) . ?
Ru1 C17 2.0056(11) . ?
Ru1 C25 1.9070(11) . ?
Ru1 H33 1.622(17) . ?
P1 C7 1.8400(11) . ?
P1 C4 1.8511(11) . ?
P1 C1 1.8523(11) . ?
P2 C10 1.8451(11) . ?
P2 C14 1.8589(11) . ?
P2 C11 1.8467(11) . ?
N1 C8 1.4873(14) . ?
N1 C9 1.4856(14) . ?
N1 H1 0.893(16) . ?
O1 H1B 0.78(2) . ?
O1 H1C 0.82(2) . ?
N2 C17 1.1609(15) . ?
N2 C18 1.4280(15) . ?
N3 C25 1.1686(15) . ?
N3 C26 1.4304(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5221(16) . ?
C19 C18 1.5132(16) . ?
C19 C20 1.3960(16) . ?
C19 C24 1.3907(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.5261(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3873(18) . ?
C4 H4 1.0000 . ?
C4 C6 1.5307(17) . ?
C4 C5 1.5316(17) . ?
C14 H14 1.0000 . ?
C14 C16 1.5334(16) . ?
C14 C15 1.5331(15) . ?
C1 H1A 1.0000 . ?
C1 C2 1.5309(16) . ?
C1 C3 1.5301(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.5266(18) . ?
C28 H28 0.9500 . ?
C28 C27 1.3889(18) . ?
C28 C29 1.4003(19) . ?
C27 C32 1.3932(17) . ?
C27 C26 1.5103(17) . ?
C32 H32 0.9500 . ?
C32 C31 1.3875(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3925(19) . ?
C11 H11 1.0000 . ?
C11 C12 1.5298(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.378(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.387(2) . ?
C31 H31 0.9500 . ?
C22 H22 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
P1 Ru1 P2 165.235(11) . . ?
P1 Ru1 H33 88.5(6) . . ?
P2 Ru1 H33 88.1(6) . . ?
N1 Ru1 P1 82.68(3) . . ?
N1 Ru1 P2 82.78(3) . . ?
N1 Ru1 H33 86.8(6) . . ?
C17 Ru1 P1 92.36(3) . . ?
C17 Ru1 P2 90.04(3) . . ?
C17 Ru1 N1 89.37(4) . . ?
C17 Ru1 H33 175.9(6) . . ?
C25 Ru1 P1 95.53(3) . . ?
C25 Ru1 P2 98.66(3) . . ?
C25 Ru1 N1 173.82(4) . . ?
C25 Ru1 C17 96.62(5) . . ?
C25 Ru1 H33 87.3(6) . . ?
C7 P1 Ru1 101.99(4) . . ?
C7 P1 C4 103.61(5) . . ?
C7 P1 C1 102.43(5) . . ?
C4 P1 Ru1 124.66(4) . . ?
C4 P1 C1 105.64(5) . . ?
C1 P1 Ru1 115.44(4) . . ?
C10 P2 Ru1 102.09(4) . . ?
C10 P2 C14 102.32(5) . . ?
C10 P2 C11 104.26(6) . . ?
C14 P2 Ru1 116.89(4) . . ?
C11 P2 Ru1 123.13(4) . . ?
C11 P2 C14 105.28(5) . . ?
Ru1 N1 H1 107.6(10) . . ?
C8 N1 Ru1 112.12(7) . . ?
C8 N1 H1 106.3(10) . . ?
C9 N1 Ru1 112.74(7) . . ?
C9 N1 C8 110.50(9) . . ?
C9 N1 H1 107.3(10) . . ?
H1B O1 H1C 107(2) . . ?
C17 N2 C18 175.61(12) . . ?
C25 N3 C26 165.79(13) . . ?
N2 C17 Ru1 176.98(10) . . ?
N3 C25 Ru1 178.96(11) . . ?
P1 C7 H7A 109.8 . . ?
P1 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 P1 109.39(7) . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C20 C19 C18 117.42(11) . . ?
C24 C19 C18 123.01(11) . . ?
C24 C19 C20 119.56(11) . . ?
P2 C10 H10A 109.9 . . ?
P2 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C9 C10 P2 109.13(7) . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
N2 C18 C19 112.90(10) . . ?
N2 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.05(12) . . ?
C21 C20 H20 120.0 . . ?
P1 C4 H4 107.5 . . ?
C6 C4 P1 111.24(8) . . ?
C6 C4 H4 107.5 . . ?
C6 C4 C5 110.82(10) . . ?
C5 C4 P1 112.10(8) . . ?
C5 C4 H4 107.5 . . ?
P2 C14 H14 105.8 . . ?
C16 C14 P2 113.38(8) . . ?
C16 C14 H14 105.8 . . ?
C15 C14 P2 114.16(8) . . ?
C15 C14 H14 105.8 . . ?
C15 C14 C16 111.01(9) . . ?
P1 C1 H1A 105.6 . . ?
C2 C1 P1 114.63(8) . . ?
C2 C1 H1A 105.6 . . ?
C3 C1 P1 113.24(8) . . ?
C3 C1 H1A 105.6 . . ?
C3 C1 C2 111.39(10) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C8 C7 109.48(9) . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C9 C10 110.13(9) . . ?
N1 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.78(12) . . ?
C29 C28 H28 120.1 . . ?
C28 C27 C32 119.10(12) . . ?
C28 C27 C26 122.53(11) . . ?
C32 C27 C26 118.37(11) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.70(12) . . ?
C31 C32 H32 119.6 . . ?
N3 C26 C27 113.01(11) . . ?
N3 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C19 C24 H24 120.0 . . ?
C19 C24 C23 120.03(12) . . ?
C23 C24 H24 120.0 . . ?
P2 C11 H11 107.8 . . ?
C13 C11 P2 110.60(8) . . ?
C13 C11 H11 107.8 . . ?
C13 C11 C12 111.37(10) . . ?
C12 C11 P2 111.28(9) . . ?
C12 C11 H11 107.8 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.31(13) . . ?
C30 C29 H29 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.32(12) . . ?
C22 C21 H21 119.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.25(13) . . ?
C31 C30 H30 119.9 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.17(13) . . ?
C22 C23 H23 119.9 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.85(13) . . ?
C30 C31 H31 120.1 . . ?
C21 C22 C23 119.86(13) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mo_dhng133_0m
_database_code_depnum_ccdc_archive 'CCDC 2006533'
loop_
_audit_author_name
_audit_author_address
'Frederic Capet'
;CNRS, UCCS
France
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_audit_creation_date             2017-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Ru(H)(Cl)(PhCH2NC)(PNPH)]'
_chemical_formula_moiety         'C24 H45 Cl N2 P2 Ru'
_chemical_formula_sum            'C24 H45 Cl N2 P2 Ru'
_chemical_formula_weight         560.08
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3282(3)
_cell_length_b                   11.0727(3)
_cell_length_c                   15.3743(5)
_cell_angle_alpha                95.338(2)
_cell_angle_beta                 100.577(2)
_cell_angle_gamma                101.593(2)
_cell_volume                     1352.75(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0894 before and 0.0471 after correction. The Ratio of minimum to maximum transmission is 0.9374. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64860
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.481
_diffrn_reflns_theta_min         1.360
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7437
_reflns_number_total             8202
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         8202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+0.8763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0603
_refine_special_details          
;
H atoms were positioned geometrically and allowed to ride on their parent atoms 
except for H atoms bonded to N and Ru atoms ; those H atoms were located from a 
difference Fourier map and refined freely.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A), C4(H4), C14(H14), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C8(H8A,H8B), C9(H9A,H9B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C22(H22), C23(H23), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C13(H13A,
 H13B,H13C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.70373(2) 0.65444(2) 0.20440(2) 0.01061(3) Uani 1 1 d . . . . .
P1 P 0.82031(5) 0.82477(3) 0.14124(2) 0.01170(7) Uani 1 1 d . . . . .
Cl1 Cl 0.42662(5) 0.63671(4) 0.09487(3) 0.02097(8) Uani 1 1 d . . . . .
P2 P 0.61856(5) 0.45702(4) 0.23963(3) 0.01395(7) Uani 1 1 d . . . . .
N1 N 0.76912(16) 0.55040(12) 0.09252(9) 0.0139(2) Uani 1 1 d . . . . .
N2 N 0.6237(2) 0.78427(14) 0.37064(10) 0.0253(3) Uani 1 1 d . . . . .
C7 C 0.86363(19) 0.74966(14) 0.03786(10) 0.0160(3) Uani 1 1 d . . . . .
H7A H 0.7658 0.7402 -0.0118 0.019 Uiso 1 1 calc R . . . .
H7B H 0.9613 0.8028 0.0216 0.019 Uiso 1 1 calc R . . . .
C1 C 0.68524(19) 0.92781(14) 0.09420(10) 0.0154(3) Uani 1 1 d . . . . .
H1A H 0.5941 0.8727 0.0473 0.018 Uiso 1 1 calc R . . . .
C4 C 1.02362(18) 0.93005(14) 0.19635(10) 0.0160(3) Uani 1 1 d . . . . .
H4 H 1.0514 0.9948 0.1569 0.019 Uiso 1 1 calc R . . . .
C10 C 0.6721(2) 0.35664(14) 0.15136(11) 0.0195(3) Uani 1 1 d . . . . .
H10A H 0.7082 0.2849 0.1763 0.023 Uiso 1 1 calc R . . . .
H10B H 0.5722 0.3243 0.1028 0.023 Uiso 1 1 calc R . . . .
C8 C 0.89950(19) 0.62248(14) 0.05166(10) 0.0169(3) Uani 1 1 d . . . . .
H8A H 0.9010 0.5765 -0.0065 0.020 Uiso 1 1 calc R . . . .
H8B H 1.0110 0.6329 0.0911 0.020 Uiso 1 1 calc R . . . .
C14 C 0.39033(19) 0.39250(14) 0.22325(11) 0.0188(3) Uani 1 1 d . . . . .
H14 H 0.3441 0.3954 0.1589 0.023 Uiso 1 1 calc R . . . .
C19 C 0.4577(2) 0.82005(14) 0.48384(10) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.5971(2) 0.98148(15) 0.16229(11) 0.0200(3) Uani 1 1 d . . . . .
H2A H 0.5507 0.9155 0.1949 0.030 Uiso 1 1 calc GR . . . .
H2B H 0.5064 1.0158 0.1313 0.030 Uiso 1 1 calc GR . . . .
H2C H 0.6778 1.0476 0.2044 0.030 Uiso 1 1 calc GR . . . .
C6 C 1.16470(19) 0.85904(16) 0.20902(11) 0.0218(3) Uani 1 1 d . . . . .
H6A H 1.1325 0.7875 0.2402 0.033 Uiso 1 1 calc GR . . . .
H6B H 1.2675 0.9144 0.2444 0.033 Uiso 1 1 calc GR . . . .
H6C H 1.1843 0.8298 0.1505 0.033 Uiso 1 1 calc GR . . . .
C9 C 0.8125(2) 0.43131(14) 0.11429(11) 0.0176(3) Uani 1 1 d . . . . .
H9A H 0.9190 0.4484 0.1590 0.021 Uiso 1 1 calc R . . . .
H9B H 0.8272 0.3831 0.0599 0.021 Uiso 1 1 calc R . . . .
C5 C 1.0103(2) 0.99606(16) 0.28604(11) 0.0210(3) Uani 1 1 d . . . . .
H5A H 0.9350 1.0532 0.2755 0.032 Uiso 1 1 calc GR . . . .
H5B H 1.1216 1.0431 0.3177 0.032 Uiso 1 1 calc GR . . . .
H5C H 0.9658 0.9342 0.3222 0.032 Uiso 1 1 calc GR . . . .
C17 C 0.65676(19) 0.73553(14) 0.30679(10) 0.0162(3) Uani 1 1 d . . . . .
C11 C 0.7163(2) 0.40848(15) 0.34518(11) 0.0197(3) Uani 1 1 d . . . . .
H11 H 0.6566 0.3216 0.3483 0.024 Uiso 1 1 calc R . . . .
C24 C 0.4539(2) 0.88904(15) 0.56368(10) 0.0187(3) Uani 1 1 d . . . . .
H24 H 0.5558 0.9266 0.6046 0.022 Uiso 1 1 calc R . . . .
C22 C 0.1530(2) 0.84914(17) 0.52448(12) 0.0260(4) Uani 1 1 d . . . . .
H22 H 0.0495 0.8591 0.5384 0.031 Uiso 1 1 calc R . . . .
C23 C 0.3025(2) 0.90333(16) 0.58380(11) 0.0227(3) Uani 1 1 d . . . . .
H23 H 0.3012 0.9505 0.6385 0.027 Uiso 1 1 calc R . . . .
C20 C 0.3077(2) 0.76649(16) 0.42491(11) 0.0233(3) Uani 1 1 d . . . . .
H20 H 0.3087 0.7196 0.3701 0.028 Uiso 1 1 calc R . . . .
C3 C 0.7713(2) 1.02947(16) 0.04619(11) 0.0229(3) Uani 1 1 d . . . . .
H3A H 0.8567 1.0905 0.0899 0.034 Uiso 1 1 calc GR . . . .
H3B H 0.6879 1.0710 0.0159 0.034 Uiso 1 1 calc GR . . . .
H3C H 0.8245 0.9919 0.0021 0.034 Uiso 1 1 calc GR . . . .
C13 C 0.9017(2) 0.40951(17) 0.34797(13) 0.0258(4) Uani 1 1 d . . . . .
H13A H 0.9107 0.3458 0.3015 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.9534 0.3919 0.4066 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.9594 0.4915 0.3375 0.039 Uiso 1 1 calc GR . . . .
C18 C 0.6251(2) 0.80547(17) 0.46473(11) 0.0226(3) Uani 1 1 d . . . . .
H18A H 0.7111 0.8816 0.4920 0.027 Uiso 1 1 calc R . . . .
H18B H 0.6572 0.7348 0.4931 0.027 Uiso 1 1 calc R . . . .
C21 C 0.1554(2) 0.78047(16) 0.44491(12) 0.0259(4) Uani 1 1 d . . . . .
H21 H 0.0534 0.7430 0.4040 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7015(2) 0.49216(19) 0.42660(12) 0.0289(4) Uani 1 1 d . . . . .
H12A H 0.7635 0.5772 0.4261 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.7482 0.4610 0.4811 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.5832 0.4920 0.4249 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.3034(2) 0.47436(18) 0.27509(13) 0.0286(4) Uani 1 1 d . . . . .
H15A H 0.3362 0.4700 0.3391 0.043 Uiso 1 1 calc GR . . . .
H15B H 0.1817 0.4451 0.2557 0.043 Uiso 1 1 calc GR . . . .
H15C H 0.3364 0.5606 0.2638 0.043 Uiso 1 1 calc GR . . . .
C16 C 0.3407(2) 0.25569(17) 0.23611(16) 0.0345(4) Uani 1 1 d . . . . .
H16A H 0.4009 0.2068 0.2027 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.2197 0.2250 0.2141 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.3696 0.2476 0.2997 0.052 Uiso 1 1 calc GR . . . .
H1 H 0.674(3) 0.5287(18) 0.0514(13) 0.020(5) Uiso 1 1 d . . . . .
H H 0.880(3) 0.659(2) 0.2622(14) 0.031(6) Uiso 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 P1 2.3225(4) . ?
Ru1 Cl1 2.5555(4) . ?
Ru1 P2 2.3050(4) . ?
Ru1 N1 2.1931(13) . ?
Ru1 C17 1.8819(16) . ?
Ru1 H 1.56(2) . ?
P1 C7 1.8529(15) . ?
P1 C1 1.8602(15) . ?
P1 C4 1.8547(15) . ?
P2 C10 1.8482(16) . ?
P2 C14 1.8525(16) . ?
P2 C11 1.8541(16) . ?
N1 C8 1.4853(19) . ?
N1 C9 1.4869(19) . ?
N1 H1 0.89(2) . ?
N2 C17 1.179(2) . ?
N2 C18 1.441(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.523(2) . ?
C1 H1A 1.0000 . ?
C1 C2 1.526(2) . ?
C1 C3 1.533(2) . ?
C4 H4 1.0000 . ?
C4 C6 1.534(2) . ?
C4 C5 1.533(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.523(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C14 H14 1.0000 . ?
C14 C15 1.524(2) . ?
C14 C16 1.529(2) . ?
C19 C24 1.393(2) . ?
C19 C20 1.386(2) . ?
C19 C18 1.513(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C13 1.535(2) . ?
C11 C12 1.526(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.388(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C22 C21 1.385(3) . ?
C23 H23 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.393(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 H21 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
P1 Ru1 Cl1 88.995(13) . . ?
P1 Ru1 H 89.4(8) . . ?
Cl1 Ru1 H 173.5(8) . . ?
P2 Ru1 P1 164.463(14) . . ?
P2 Ru1 Cl1 92.044(14) . . ?
P2 Ru1 H 87.8(8) . . ?
N1 Ru1 P1 82.71(3) . . ?
N1 Ru1 Cl1 84.05(4) . . ?
N1 Ru1 P2 81.98(3) . . ?
N1 Ru1 H 89.5(8) . . ?
C17 Ru1 P1 100.38(5) . . ?
C17 Ru1 Cl1 99.67(5) . . ?
C17 Ru1 P2 94.73(5) . . ?
C17 Ru1 N1 175.16(5) . . ?
C17 Ru1 H 86.8(8) . . ?
C7 P1 Ru1 102.10(5) . . ?
C7 P1 C1 100.76(7) . . ?
C7 P1 C4 103.99(7) . . ?
C1 P1 Ru1 119.45(5) . . ?
C4 P1 Ru1 121.61(5) . . ?
C4 P1 C1 105.54(7) . . ?
C10 P2 Ru1 103.23(5) . . ?
C10 P2 C14 100.79(7) . . ?
C10 P2 C11 104.23(7) . . ?
C14 P2 Ru1 117.59(5) . . ?
C14 P2 C11 106.24(7) . . ?
C11 P2 Ru1 121.69(6) . . ?
Ru1 N1 H1 104.2(13) . . ?
C8 N1 Ru1 115.11(9) . . ?
C8 N1 C9 110.34(11) . . ?
C8 N1 H1 108.0(13) . . ?
C9 N1 Ru1 112.99(9) . . ?
C9 N1 H1 105.4(12) . . ?
C17 N2 C18 154.34(16) . . ?
P1 C7 H7A 109.6 . . ?
P1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 P1 110.22(10) . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
P1 C1 H1A 105.6 . . ?
C2 C1 P1 112.72(10) . . ?
C2 C1 H1A 105.6 . . ?
C2 C1 C3 111.44(13) . . ?
C3 C1 P1 114.84(11) . . ?
C3 C1 H1A 105.6 . . ?
P1 C4 H4 108.1 . . ?
C6 C4 P1 111.18(11) . . ?
C6 C4 H4 108.1 . . ?
C5 C4 P1 110.41(10) . . ?
C5 C4 H4 108.1 . . ?
C5 C4 C6 110.73(13) . . ?
P2 C10 H10A 109.7 . . ?
P2 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C9 C10 P2 109.65(11) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
N1 C8 C7 110.16(12) . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
P2 C14 H14 105.2 . . ?
C15 C14 P2 112.68(11) . . ?
C15 C14 H14 105.2 . . ?
C15 C14 C16 112.15(15) . . ?
C16 C14 P2 115.24(12) . . ?
C16 C14 H14 105.2 . . ?
C24 C19 C18 118.91(15) . . ?
C20 C19 C24 118.82(15) . . ?
C20 C19 C18 122.28(14) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C9 C10 109.02(12) . . ?
N1 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C17 Ru1 178.39(15) . . ?
P2 C11 H11 108.3 . . ?
C13 C11 P2 110.99(11) . . ?
C13 C11 H11 108.3 . . ?
C12 C11 P2 111.59(11) . . ?
C12 C11 H11 108.3 . . ?
C12 C11 C13 109.25(15) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.46(16) . . ?
C23 C24 H24 119.8 . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.67(17) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.30(15) . . ?
C22 C23 H23 119.9 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.89(15) . . ?
C21 C20 H20 119.6 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C18 C19 113.05(14) . . ?
N2 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C22 C21 C20 119.86(17) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/pentane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mo_dhng077
_database_code_depnum_ccdc_archive 'CCDC 2006532'
loop_
_audit_author_name
_audit_author_address
'Frederic Capet'
;CNRS, UCCS
France
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        '[Ru(H)(BH4)(t-BuNC)(PNPH)]'
_chemical_formula_moiety         'C21 H51 B N2 P2 Ru'
_chemical_formula_sum            'C21 H51 B N2 P2 Ru'
_chemical_formula_weight         505.45
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3090(4)
_cell_length_b                   10.6469(4)
_cell_length_c                   15.8712(7)
_cell_angle_alpha                89.645(2)
_cell_angle_beta                 77.210(2)
_cell_angle_gamma                78.950(2)
_cell_volume                     1342.86(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0591 before and 0.0436 after correction. The Ratio 
of minimum to maximum transmission is 0.9556. The λ/2 correction 
factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46024
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.489
_diffrn_reflns_theta_min         1.317
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7420
_reflns_number_total             8136
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         8136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+0.6002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0513
_refine_special_details          
;
H atoms were positioned geometrically and allowed to ride on their 
parent atoms except for H atoms bonded to N, Ru and B atoms ; those 
H atoms were located from a difference Fourier map and refined freely.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C14(H14), C1(H1A), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C9(H9A,H9B), C7(H7A,H7B)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C13(H13A,H13B,
 H13C), C19(H19A,H19B,H19C), C6(H6A,H6B,H6C), C20(H20A,H20B,H20C), C5(H5A,H5B,
 H5C), C15(H15A,H15B,H15C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.48232(2) 0.35936(2) 0.21376(2) 0.00850(3) Uani 1 1 d . . . . .
P1 P 0.69051(4) 0.19313(3) 0.14496(2) 0.01040(6) Uani 1 1 d . . . . .
P2 P 0.32222(4) 0.55628(3) 0.26468(2) 0.01038(6) Uani 1 1 d . . . . .
N1 N 0.62640(14) 0.47511(10) 0.12311(7) 0.0117(2) Uani 1 1 d . . . . .
N2 N 0.28880(15) 0.20114(11) 0.34729(7) 0.0158(2) Uani 1 1 d . . . . .
C17 C 0.36596(16) 0.26129(11) 0.29676(8) 0.0110(2) Uani 1 1 d . . . . .
C8 C 0.80560(16) 0.41327(12) 0.09054(9) 0.0138(2) Uani 1 1 d . . . . .
H8A H 0.867223 0.413181 0.137273 0.017 Uiso 1 1 calc R . . . .
H8B H 0.858232 0.461917 0.042268 0.017 Uiso 1 1 calc R . . . .
C4 C 0.84490(16) 0.10231(12) 0.20291(9) 0.0141(2) Uani 1 1 d . . . . .
H4 H 0.905883 0.023341 0.167222 0.017 Uiso 1 1 calc R . . . .
C10 C 0.42484(17) 0.66675(12) 0.19074(9) 0.0152(2) Uani 1 1 d . . . . .
H10A H 0.369089 0.683316 0.141631 0.018 Uiso 1 1 calc R . . . .
H10B H 0.414004 0.749404 0.221746 0.018 Uiso 1 1 calc R . . . .
C9 C 0.61051(17) 0.60764(12) 0.15710(9) 0.0146(2) Uani 1 1 d . . . . .
H9A H 0.661618 0.659805 0.110595 0.018 Uiso 1 1 calc R . . . .
H9B H 0.670860 0.606195 0.204449 0.018 Uiso 1 1 calc R . . . .
C14 C 0.10141(17) 0.59779(12) 0.25272(9) 0.0151(2) Uani 1 1 d . . . . .
H14 H 0.104127 0.572381 0.191790 0.018 Uiso 1 1 calc R . . . .
C18 C 0.24099(17) 0.12802(12) 0.42272(8) 0.0136(2) Uani 1 1 d . . . . .
C1 C 0.62888(17) 0.06960(12) 0.08314(9) 0.0145(2) Uani 1 1 d . . . . .
H1A H 0.557854 0.117611 0.045634 0.017 Uiso 1 1 calc R . . . .
C7 C 0.81623(16) 0.27569(12) 0.05937(8) 0.0136(2) Uani 1 1 d . . . . .
H7A H 0.934969 0.229941 0.045763 0.016 Uiso 1 1 calc R . . . .
H7B H 0.772596 0.276033 0.006143 0.016 Uiso 1 1 calc R . . . .
C12 C 0.48528(19) 0.64819(14) 0.38215(10) 0.0208(3) Uani 1 1 d . . . . .
H12A H 0.573027 0.570845 0.367706 0.031 Uiso 1 1 calc GR . . . .
H12B H 0.477763 0.678212 0.441399 0.031 Uiso 1 1 calc GR . . . .
H12C H 0.513368 0.715098 0.341994 0.031 Uiso 1 1 calc GR . . . .
C11 C 0.31615(17) 0.61760(12) 0.37489(8) 0.0139(2) Uani 1 1 d . . . . .
H11 H 0.228704 0.697930 0.388121 0.017 Uiso 1 1 calc R . . . .
B1 B 0.33179(19) 0.37248(15) 0.07120(10) 0.0142(3) Uani 1 1 d . . . . .
C16 C -0.01167(18) 0.51872(15) 0.31007(11) 0.0237(3) Uani 1 1 d . . . . .
H16A H 0.046703 0.429121 0.306994 0.036 Uiso 1 1 calc GR . . . .
H16B H -0.116121 0.524234 0.290029 0.036 Uiso 1 1 calc GR . . . .
H16C H -0.038106 0.552105 0.369982 0.036 Uiso 1 1 calc GR . . . .
C21 C 0.3370(2) 0.15431(15) 0.49003(10) 0.0226(3) Uani 1 1 d . . . . .
H21A H 0.458230 0.131538 0.465191 0.034 Uiso 1 1 calc GR . . . .
H21B H 0.308084 0.102893 0.540565 0.034 Uiso 1 1 calc GR . . . .
H21C H 0.306466 0.245392 0.507608 0.034 Uiso 1 1 calc GR . . . .
C13 C 0.2698(2) 0.52019(14) 0.44310(9) 0.0207(3) Uani 1 1 d . . . . .
H13A H 0.160478 0.500615 0.440428 0.031 Uiso 1 1 calc GR . . . .
H13B H 0.263517 0.556160 0.500688 0.031 Uiso 1 1 calc GR . . . .
H13C H 0.355861 0.441515 0.431768 0.031 Uiso 1 1 calc GR . . . .
C19 C 0.2853(2) -0.01383(13) 0.39438(10) 0.0220(3) Uani 1 1 d . . . . .
H19A H 0.222327 -0.028813 0.351215 0.033 Uiso 1 1 calc GR . . . .
H19B H 0.255650 -0.065642 0.444621 0.033 Uiso 1 1 calc GR . . . .
H19C H 0.406234 -0.037906 0.369154 0.033 Uiso 1 1 calc GR . . . .
C6 C 0.97464(19) 0.17911(15) 0.21719(10) 0.0221(3) Uani 1 1 d . . . . .
H6A H 1.035859 0.203185 0.161231 0.033 Uiso 1 1 calc GR . . . .
H6B H 1.054049 0.126862 0.246877 0.033 Uiso 1 1 calc GR . . . .
H6C H 0.917314 0.256597 0.252638 0.033 Uiso 1 1 calc GR . . . .
C20 C 0.05196(18) 0.17046(14) 0.45882(9) 0.0208(3) Uani 1 1 d . . . . .
H20A H 0.025900 0.262428 0.473700 0.031 Uiso 1 1 calc GR . . . .
H20B H 0.017474 0.123109 0.510716 0.031 Uiso 1 1 calc GR . . . .
H20C H -0.008814 0.153078 0.415210 0.031 Uiso 1 1 calc GR . . . .
C5 C 0.75481(18) 0.06133(14) 0.29081(9) 0.0197(3) Uani 1 1 d . . . . .
H5A H 0.694408 0.137558 0.326858 0.030 Uiso 1 1 calc GR . . . .
H5B H 0.837797 0.011536 0.319527 0.030 Uiso 1 1 calc GR . . . .
H5C H 0.674645 0.008715 0.282198 0.030 Uiso 1 1 calc GR . . . .
C15 C 0.0215(2) 0.74050(14) 0.26373(11) 0.0258(3) Uani 1 1 d . . . . .
H15A H 0.005942 0.768906 0.324118 0.039 Uiso 1 1 calc GR . . . .
H15B H -0.087879 0.754397 0.247896 0.039 Uiso 1 1 calc GR . . . .
H15C H 0.095355 0.789531 0.226231 0.039 Uiso 1 1 calc GR . . . .
C3 C 0.7738(2) -0.01845(16) 0.02197(11) 0.0302(4) Uani 1 1 d . . . . .
H3A H 0.840097 0.033316 -0.017573 0.045 Uiso 1 1 calc GR . . . .
H3B H 0.728463 -0.074741 -0.011415 0.045 Uiso 1 1 calc GR . . . .
H3C H 0.845724 -0.070433 0.055645 0.045 Uiso 1 1 calc GR . . . .
C2 C 0.5169(2) -0.00857(15) 0.14164(10) 0.0268(3) Uani 1 1 d . . . . .
H2A H 0.583368 -0.063866 0.176317 0.040 Uiso 1 1 calc GR . . . .
H2B H 0.471172 -0.061496 0.106128 0.040 Uiso 1 1 calc GR . . . .
H2C H 0.424238 0.049405 0.180057 0.040 Uiso 1 1 calc GR . . . .
H1 H 0.583(2) 0.4817(16) 0.0815(11) 0.019(4) Uiso 1 1 d . . . . .
H1B H 0.344(2) 0.3332(16) 0.1427(11) 0.024(4) Uiso 1 1 d . . . . .
H H 0.594(2) 0.3754(16) 0.2783(11) 0.020(4) Uiso 1 1 d . . . . .
H1C H 0.446(2) 0.3324(16) 0.0220(11) 0.022(4) Uiso 1 1 d . . . . .
H1D H 0.224(2) 0.3345(18) 0.0598(12) 0.032(5) Uiso 1 1 d . . . . .
H1E H 0.309(2) 0.4778(17) 0.0711(11) 0.027(5) Uiso 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 P1 2.3089(3) . ?
Ru1 P2 2.3009(3) . ?
Ru1 N1 2.1914(11) . ?
Ru1 C17 1.8886(13) . ?
Ru1 H1B 1.834(17) . ?
Ru1 H 1.559(17) . ?
P1 C4 1.8608(14) . ?
P1 C1 1.8577(13) . ?
P1 C7 1.8488(13) . ?
P2 C10 1.8471(13) . ?
P2 C14 1.8547(14) . ?
P2 C11 1.8577(13) . ?
N1 C8 1.4851(16) . ?
N1 C9 1.4853(16) . ?
N1 H1 0.819(17) . ?
N2 C17 1.1779(17) . ?
N2 C18 1.4469(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.5291(18) . ?
C4 H4 1.0000 . ?
C4 C6 1.5267(19) . ?
C4 C5 1.5336(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.5259(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C14 H14 1.0000 . ?
C14 C16 1.528(2) . ?
C14 C15 1.5314(19) . ?
C18 C21 1.5241(19) . ?
C18 C19 1.5299(18) . ?
C18 C20 1.5272(19) . ?
C1 H1A 1.0000 . ?
C1 C3 1.5270(19) . ?
C1 C2 1.525(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.5303(19) . ?
C11 H11 1.0000 . ?
C11 C13 1.5330(19) . ?
B1 H1B 1.226(17) . ?
B1 H1C 1.099(17) . ?
B1 H1D 1.099(19) . ?
B1 H1E 1.101(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
P1 Ru1 H1B 91.4(5) . . ?
P1 Ru1 H 88.7(6) . . ?
P2 Ru1 P1 165.350(12) . . ?
P2 Ru1 H1B 93.4(5) . . ?
P2 Ru1 H 87.5(6) . . ?
N1 Ru1 P1 82.85(3) . . ?
N1 Ru1 P2 82.93(3) . . ?
N1 Ru1 H1B 95.3(5) . . ?
N1 Ru1 H 88.5(6) . . ?
C17 Ru1 P1 97.25(4) . . ?
C17 Ru1 P2 96.73(4) . . ?
C17 Ru1 N1 176.51(5) . . ?
C17 Ru1 H1B 88.2(5) . . ?
C17 Ru1 H 88.0(6) . . ?
H1B Ru1 H 176.3(8) . . ?
C4 P1 Ru1 120.94(4) . . ?
C1 P1 Ru1 118.07(4) . . ?
C1 P1 C4 105.10(6) . . ?
C7 P1 Ru1 102.28(4) . . ?
C7 P1 C4 105.11(6) . . ?
C7 P1 C1 103.04(6) . . ?
C10 P2 Ru1 102.43(4) . . ?
C10 P2 C14 102.25(6) . . ?
C10 P2 C11 104.88(6) . . ?
C14 P2 Ru1 119.34(4) . . ?
C14 P2 C11 104.96(6) . . ?
C11 P2 Ru1 120.43(4) . . ?
Ru1 N1 H1 105.1(12) . . ?
C8 N1 Ru1 113.66(8) . . ?
C8 N1 C9 111.23(10) . . ?
C8 N1 H1 106.9(12) . . ?
C9 N1 Ru1 113.04(8) . . ?
C9 N1 H1 106.2(12) . . ?
C17 N2 C18 160.70(13) . . ?
N2 C17 Ru1 177.75(12) . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
N1 C8 C7 109.44(10) . . ?
H8A C8 H8B 108.2 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
P1 C4 H4 108.2 . . ?
C6 C4 P1 112.54(9) . . ?
C6 C4 H4 108.2 . . ?
C6 C4 C5 108.77(11) . . ?
C5 C4 P1 110.71(9) . . ?
C5 C4 H4 108.2 . . ?
P2 C10 H10A 109.7 . . ?
P2 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C9 C10 P2 109.61(9) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
N1 C9 C10 109.41(10) . . ?
N1 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
P2 C14 H14 105.9 . . ?
C16 C14 P2 112.15(9) . . ?
C16 C14 H14 105.9 . . ?
C16 C14 C15 110.65(12) . . ?
C15 C14 P2 115.47(10) . . ?
C15 C14 H14 105.9 . . ?
N2 C18 C21 109.00(11) . . ?
N2 C18 C19 107.87(11) . . ?
N2 C18 C20 108.25(11) . . ?
C21 C18 C19 110.69(12) . . ?
C21 C18 C20 110.00(11) . . ?
C20 C18 C19 110.94(11) . . ?
P1 C1 H1A 105.9 . . ?
C3 C1 P1 115.47(10) . . ?
C3 C1 H1A 105.9 . . ?
C2 C1 P1 112.21(9) . . ?
C2 C1 H1A 105.9 . . ?
C2 C1 C3 110.59(12) . . ?
P1 C7 H7A 109.8 . . ?
P1 C7 H7B 109.8 . . ?
C8 C7 P1 109.27(9) . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
P2 C11 H11 108.5 . . ?
C12 C11 P2 111.96(9) . . ?
C12 C11 H11 108.5 . . ?
C12 C11 C13 108.11(12) . . ?
C13 C11 P2 111.19(9) . . ?
C13 C11 H11 108.5 . . ?
H1B B1 H1C 110.6(12) . . ?
H1B B1 H1D 102.8(13) . . ?
H1B B1 H1E 111.3(12) . . ?
H1C B1 H1D 110.0(13) . . ?
H1C B1 H1E 109.8(13) . . ?
H1D B1 H1E 112.2(13) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/pentane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_dhng542
_database_code_depnum_ccdc_archive 'CCDC 2006535'
loop_
_audit_author_name
_audit_author_address
'Frederic Capet'
;CNRS, UCCS
France
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        '[Ru(H)2(t-BuNC)(PNPH)]2(NaBEt4)'
_chemical_formula_moiety         'C42 H96 N4 Na P4 Ru2, C8 H20 B'
_chemical_formula_sum            'C50 H116 B N4 Na P4 Ru2'
_chemical_formula_weight         1133.28
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5328(4)
_cell_length_b                   16.0190(6)
_cell_length_c                   18.2909(7)
_cell_angle_alpha                101.844(2)
_cell_angle_beta                 98.888(2)
_cell_angle_gamma                105.898(2)
_cell_volume                     3100.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0760 before and 0.0388 after correction. The Ratio of minimum to maximum transmission is 0.9504. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.188
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78371
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.369
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10239
_reflns_number_total             11677
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         3.235
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         11677
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+9.4745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1227
_refine_special_details          
;
One tert-butyl group was highly disordered ; we modeled this disorder considering two positions with following occupancies : 0.618(8) and 0.382(8). EADP and SADI instructions were applied to atoms involved in this disorder.
H atoms were positioned geometrically and allowed to ride on their parent atoms except for H atoms bonded to N and Ru atoms ; those H atoms were located from a difference Fourier map and refined freely, except for Hc whose position was not stable during refinement; therefore DIST instruction was used to restraint the distance Ru1-Hc to a value similar to Ru1-Ha.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ru1-HC
 1.62 with sigma of 0.01
 C20A-C18 \\sim C20B-C18
 with sigma of 0.01
 C18-C21A \\sim C18-C21B
 with sigma of 0.01
 C18-C19A \\sim C18-C19B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(C21B) = Uiso(C21A)
Uiso(C20A) = Uiso(C20B)
Uiso(C19A) = Uiso(C19B)
4. Others
 Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C19B)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21A)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C22(H22), C35(H35), C25(H25), C32(H32), C1(H1A), C14(H14), C11(H11), C4(H4)
5.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C31(H31A,H31B), C45(H45A,H45B), C9(H9A,H9B), C43(H43A,H43B),
 C10(H10A,H10B), C30(H30A,H30B), C8(H8A,H8B), C7(H7A,H7B), C47(H47A,H47B),
 C49(H49A,H49B), C29(H29A,H29B)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C33(H33A,H33B,H33C), C37(H37A,H37B,
 H37C), C34(H34A,H34B,H34C), C46(H46A,H46B,H46C), C36(H36A,H36B,H36C), C27(H27A,
 H27B,H27C), C44(H44A,H44B,H44C), C26(H26A,H26B,H26C), C15(H15A,H15B,H15C),
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C2(H2A,H2B,H2C), C16(H16A,H16B,H16C), C6(H6A,H6B,H6C), C40(H40A,H40B,H40C),
 C13(H13A,H13B,H13C), C50(H50A,H50B,H50C), C48(H48A,H48B,H48C), C12(H12A,H12B,
 H12C), C20A(H20A,H20B,H20C), C21A(H21A,H21B,H21C), C19A(H19A,H19B,H19C),
 C21B(H21D,H21E,H21F), C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ru2 Ru 0.38370(2) 0.81968(2) 0.64598(2) 0.01832(8) Uani 1 1 d . . . . .
Ru1 Ru 0.17216(3) 0.65220(2) 0.89200(2) 0.02433(9) Uani 1 1 d D . . . .
P3 P 0.25860(8) 0.79072(6) 0.52547(5) 0.01790(18) Uani 1 1 d . . . . .
P4 P 0.59065(8) 0.86890(6) 0.64263(5) 0.02217(19) Uani 1 1 d . . . . .
P2 P -0.02290(9) 0.56039(7) 0.82778(5) 0.0265(2) Uani 1 1 d . . . . .
P1 P 0.36389(10) 0.71275(7) 0.97345(5) 0.0292(2) Uani 1 1 d . . . . .
Na1 Na 0.28153(14) 0.74992(11) 0.76854(8) 0.0359(4) Uani 1 1 d . . . . .
N3 N 0.3985(3) 0.96108(19) 0.64728(18) 0.0241(6) Uani 1 1 d . . . . .
N4 N 0.3798(3) 0.6262(2) 0.6401(2) 0.0335(8) Uani 1 1 d . . . . .
C38 C 0.3800(3) 0.7002(2) 0.6430(2) 0.0223(7) Uani 1 1 d . . . . .
N1 N 0.1934(3) 0.5235(2) 0.90877(18) 0.0273(7) Uani 1 1 d . . . . .
C23 C 0.0990(3) 0.6251(2) 0.5256(2) 0.0292(8) Uani 1 1 d . . . . .
H23A H 0.158426 0.600040 0.503606 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.016136 0.580808 0.507504 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.122666 0.639619 0.581602 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.1560(4) 0.7605(3) 0.8760(2) 0.0302(8) Uani 1 1 d . . . . .
C22 C 0.0988(3) 0.7104(2) 0.5005(2) 0.0229(7) Uani 1 1 d . . . . .
H22 H 0.069385 0.693302 0.443476 0.027 Uiso 1 1 calc R . . . .
C28 C 0.2350(4) 0.9011(2) 0.5289(2) 0.0277(8) Uani 1 1 d . . . . .
H28A H 0.210675 0.906518 0.476190 0.033 Uiso 1 1 calc R . . . .
H28B H 0.168054 0.906483 0.555662 0.033 Uiso 1 1 calc R . . . .
C31 C 0.6198(3) 0.9891(2) 0.6456(2) 0.0315(9) Uani 1 1 d . . . . .
H31A H 0.704654 1.024373 0.675575 0.038 Uiso 1 1 calc R . . . .
H31B H 0.612954 0.996852 0.592973 0.038 Uiso 1 1 calc R . . . .
C35 C 0.7082(3) 0.8703(3) 0.7262(2) 0.0292(8) Uani 1 1 d . . . . .
H35 H 0.788630 0.876833 0.710147 0.035 Uiso 1 1 calc R . . . .
C25 C 0.3137(3) 0.7659(3) 0.4353(2) 0.0257(8) Uani 1 1 d . . . . .
H25 H 0.394085 0.814171 0.442822 0.031 Uiso 1 1 calc R . . . .
C45 C 0.3286(4) 0.1866(2) 0.7293(2) 0.0306(8) Uani 1 1 d . . . . .
H45A H 0.378947 0.198467 0.781584 0.037 Uiso 1 1 calc R . . . .
H45B H 0.301769 0.120921 0.706226 0.037 Uiso 1 1 calc R . . . .
C24 C 0.0067(3) 0.7494(3) 0.5357(2) 0.0327(9) Uani 1 1 d . . . . .
H24A H 0.038689 0.773382 0.591187 0.049 Uiso 1 1 calc GR . . . .
H24B H -0.072829 0.701953 0.525420 0.049 Uiso 1 1 calc GR . . . .
H24C H -0.004695 0.797760 0.513041 0.049 Uiso 1 1 calc GR . . . .
C33 C 0.7839(3) 0.8914(3) 0.5590(3) 0.0357(9) Uani 1 1 d . . . . .
H33A H 0.782629 0.953387 0.565265 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.805383 0.870696 0.510247 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.845476 0.889089 0.601314 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.0752(4) 0.4558(3) 0.9041(2) 0.0320(8) Uani 1 1 d . . . . .
H9A H 0.042503 0.473711 0.949789 0.038 Uiso 1 1 calc R . . . .
H9B H 0.088238 0.397073 0.903383 0.038 Uiso 1 1 calc R . . . .
C43 C 0.2449(3) 0.3276(2) 0.7699(2) 0.0269(8) Uani 1 1 d . . . . .
H43A H 0.271887 0.355843 0.729429 0.032 Uiso 1 1 calc R . . . .
H43B H 0.170852 0.343500 0.780391 0.032 Uiso 1 1 calc R . . . .
C32 C 0.6558(3) 0.8306(2) 0.5595(2) 0.0265(8) Uani 1 1 d . . . . .
H32 H 0.598093 0.830470 0.512707 0.032 Uiso 1 1 calc R . . . .
C10 C -0.0169(4) 0.4470(3) 0.8325(2) 0.0333(9) Uani 1 1 d . . . . .
H10A H -0.099752 0.408426 0.833367 0.040 Uiso 1 1 calc R . . . .
H10B H 0.008116 0.418723 0.786740 0.040 Uiso 1 1 calc R . . . .
C30 C 0.5262(4) 1.0232(2) 0.6824(3) 0.0334(9) Uani 1 1 d . . . . .
H30A H 0.545239 1.028059 0.738116 0.040 Uiso 1 1 calc R . . . .
H30B H 0.531943 1.083818 0.675602 0.040 Uiso 1 1 calc R . . . .
C37 C 0.6710(4) 0.7819(3) 0.7492(2) 0.0370(9) Uani 1 1 d . . . . .
H37A H 0.596144 0.776475 0.769365 0.055 Uiso 1 1 calc GR . . . .
H37B H 0.738239 0.780996 0.788658 0.055 Uiso 1 1 calc GR . . . .
H37C H 0.654781 0.731457 0.704209 0.055 Uiso 1 1 calc GR . . . .
C34 C 0.6569(4) 0.7338(3) 0.5502(3) 0.0338(9) Uani 1 1 d . . . . .
H34A H 0.723490 0.732186 0.589766 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.670638 0.710708 0.499421 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.577311 0.696297 0.555389 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.2852(4) 0.5379(3) 0.9803(2) 0.0315(8) Uani 1 1 d . . . . .
H8A H 0.304085 0.481372 0.981157 0.038 Uiso 1 1 calc R . . . .
H8B H 0.249471 0.553918 1.025005 0.038 Uiso 1 1 calc R . . . .
C46 C 0.4109(4) 0.2330(3) 0.6821(3) 0.0380(10) Uani 1 1 d . . . . .
H46A H 0.362997 0.220891 0.629796 0.057 Uiso 1 1 calc GR . . . .
H46B H 0.481186 0.209928 0.680675 0.057 Uiso 1 1 calc GR . . . .
H46C H 0.441461 0.297974 0.705537 0.057 Uiso 1 1 calc GR . . . .
C36 C 0.7289(4) 0.9480(3) 0.7963(2) 0.0398(10) Uani 1 1 d . . . . .
H36A H 0.763362 1.005279 0.784115 0.060 Uiso 1 1 calc GR . . . .
H36B H 0.786723 0.942907 0.839158 0.060 Uiso 1 1 calc GR . . . .
H36C H 0.649834 0.945739 0.810629 0.060 Uiso 1 1 calc GR . . . .
C7 C 0.4021(4) 0.6109(3) 0.9866(2) 0.0326(9) Uani 1 1 d . . . . .
H7A H 0.445440 0.591298 0.946931 0.039 Uiso 1 1 calc R . . . .
H7B H 0.457414 0.624496 1.037532 0.039 Uiso 1 1 calc R . . . .
C27 C 0.3437(4) 0.6776(3) 0.4254(2) 0.0348(9) Uani 1 1 d . . . . .
H27A H 0.391965 0.676491 0.474019 0.052 Uiso 1 1 calc GR . . . .
H27B H 0.391766 0.672602 0.385870 0.052 Uiso 1 1 calc GR . . . .
H27C H 0.266577 0.627031 0.409902 0.052 Uiso 1 1 calc GR . . . .
C44 C 0.3468(4) 0.3674(3) 0.8420(2) 0.0352(9) Uani 1 1 d . . . . .
H44A H 0.419472 0.349690 0.833231 0.053 Uiso 1 1 calc GR . . . .
H44B H 0.317953 0.345076 0.884140 0.053 Uiso 1 1 calc GR . . . .
H44C H 0.369075 0.433076 0.855240 0.053 Uiso 1 1 calc GR . . . .
C1 C 0.3822(4) 0.7836(3) 1.0711(2) 0.0370(9) Uani 1 1 d . . . . .
H1A H 0.472401 0.815166 1.093393 0.044 Uiso 1 1 calc R . . . .
C39 C 0.3944(4) 0.5402(2) 0.6465(2) 0.0319(9) Uani 1 1 d . . . . .
C47 C 0.1118(4) 0.1893(3) 0.6514(2) 0.0323(8) Uani 1 1 d . . . . .
H47A H 0.041320 0.212338 0.656625 0.039 Uiso 1 1 calc R . . . .
H47B H 0.157127 0.220028 0.617588 0.039 Uiso 1 1 calc R . . . .
C49 C 0.1343(4) 0.1668(3) 0.7951(3) 0.0391(10) Uani 1 1 d . . . . .
H49A H 0.122673 0.101737 0.777931 0.047 Uiso 1 1 calc R . . . .
H49B H 0.189627 0.189698 0.846831 0.047 Uiso 1 1 calc R . . . .
C14 C -0.0861(4) 0.5433(3) 0.7245(2) 0.0416(11) Uani 1 1 d . . . . .
H14 H -0.168264 0.495159 0.709217 0.050 Uiso 1 1 calc R . . . .
C26 C 0.2316(4) 0.7673(3) 0.3615(2) 0.0327(9) Uani 1 1 d . . . . .
H26A H 0.155509 0.716021 0.347636 0.049 Uiso 1 1 calc GR . . . .
H26B H 0.276088 0.763335 0.319993 0.049 Uiso 1 1 calc GR . . . .
H26C H 0.210867 0.823353 0.369555 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.3537(4) 0.9746(2) 0.5708(2) 0.0301(8) Uani 1 1 d . . . . .
H29A H 0.417327 0.974268 0.540195 0.036 Uiso 1 1 calc R . . . .
H29B H 0.339689 1.033731 0.577782 0.036 Uiso 1 1 calc R . . . .
C15 C -0.1056(5) 0.6300(4) 0.7099(3) 0.0558(14) Uani 1 1 d . . . . .
H15A H -0.159596 0.648729 0.741746 0.084 Uiso 1 1 calc GR . . . .
H15B H -0.144048 0.619102 0.655710 0.084 Uiso 1 1 calc GR . . . .
H15C H -0.025541 0.677446 0.722888 0.084 Uiso 1 1 calc GR . . . .
C11 C -0.1531(4) 0.5682(4) 0.8740(3) 0.0429(11) Uani 1 1 d . . . . .
H11 H -0.138362 0.545143 0.920287 0.051 Uiso 1 1 calc R . . . .
C5 C 0.4999(5) 0.8656(3) 0.9344(3) 0.0482(12) Uani 1 1 d . . . . .
H5A H 0.416582 0.861468 0.908786 0.072 Uiso 1 1 calc GR . . . .
H5B H 0.559072 0.887941 0.904307 0.072 Uiso 1 1 calc GR . . . .
H5C H 0.522540 0.907120 0.985623 0.072 Uiso 1 1 calc GR . . . .
C4 C 0.5022(4) 0.7723(3) 0.9416(2) 0.0382(10) Uani 1 1 d . . . . .
H4 H 0.496059 0.736373 0.888709 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3168(6) 0.8546(3) 1.0671(3) 0.0551(14) Uani 1 1 d . . . . .
H3A H 0.349509 0.890420 1.033061 0.083 Uiso 1 1 calc GR . . . .
H3B H 0.331452 0.893973 1.118529 0.083 Uiso 1 1 calc GR . . . .
H3C H 0.227771 0.824664 1.047186 0.083 Uiso 1 1 calc GR . . . .
C41 C 0.2739(4) 0.4667(3) 0.6044(3) 0.0507(13) Uani 1 1 d . . . . .
H41A H 0.206519 0.477118 0.627891 0.076 Uiso 1 1 calc GR . . . .
H41B H 0.281560 0.408111 0.607855 0.076 Uiso 1 1 calc GR . . . .
H41C H 0.255963 0.467503 0.550493 0.076 Uiso 1 1 calc GR . . . .
C42 C 0.4228(4) 0.5436(3) 0.7315(3) 0.0384(10) Uani 1 1 d . . . . .
H42A H 0.497844 0.593960 0.757888 0.058 Uiso 1 1 calc GR . . . .
H42B H 0.435605 0.487230 0.737632 0.058 Uiso 1 1 calc GR . . . .
H42C H 0.353302 0.551940 0.753584 0.058 Uiso 1 1 calc GR . . . .
C2 C 0.3298(5) 0.7292(3) 1.1249(2) 0.0430(10) Uani 1 1 d . . . . .
H2A H 0.242207 0.695829 1.102685 0.064 Uiso 1 1 calc GR . . . .
H2B H 0.338332 0.770096 1.174662 0.064 Uiso 1 1 calc GR . . . .
H2C H 0.375431 0.686955 1.131690 0.064 Uiso 1 1 calc GR . . . .
C16 C -0.0020(5) 0.5137(3) 0.6760(3) 0.0539(14) Uani 1 1 d . . . . .
H16A H 0.081566 0.556904 0.694053 0.081 Uiso 1 1 calc GR . . . .
H16B H -0.033794 0.510787 0.622333 0.081 Uiso 1 1 calc GR . . . .
H16C H 0.000430 0.454148 0.680212 0.081 Uiso 1 1 calc GR . . . .
C6 C 0.6262(4) 0.7789(3) 0.9889(3) 0.0458(11) Uani 1 1 d . . . . .
H6A H 0.636895 0.813861 1.041574 0.069 Uiso 1 1 calc GR . . . .
H6B H 0.692749 0.808607 0.966541 0.069 Uiso 1 1 calc GR . . . .
H6C H 0.629100 0.718362 0.989265 0.069 Uiso 1 1 calc GR . . . .
C40 C 0.5013(5) 0.5262(3) 0.6126(3) 0.0508(12) Uani 1 1 d . . . . .
H40A H 0.486309 0.528541 0.558906 0.076 Uiso 1 1 calc GR . . . .
H40B H 0.508930 0.467398 0.615257 0.076 Uiso 1 1 calc GR . . . .
H40C H 0.577954 0.573554 0.641497 0.076 Uiso 1 1 calc GR . . . .
C13 C -0.2813(4) 0.5059(4) 0.8267(3) 0.0580(15) Uani 1 1 d . . . . .
H13A H -0.307441 0.529621 0.783881 0.087 Uiso 1 1 calc GR . . . .
H13B H -0.341323 0.502920 0.859394 0.087 Uiso 1 1 calc GR . . . .
H13C H -0.276807 0.445501 0.806704 0.087 Uiso 1 1 calc GR . . . .
C50 C 0.0077(5) 0.1783(4) 0.8019(3) 0.0551(13) Uani 1 1 d . . . . .
H50A H -0.051747 0.148731 0.752768 0.083 Uiso 1 1 calc GR . . . .
H50B H 0.016202 0.242485 0.815684 0.083 Uiso 1 1 calc GR . . . .
H50C H -0.021699 0.151081 0.841701 0.083 Uiso 1 1 calc GR . . . .
B1 B 0.2050(4) 0.2170(3) 0.7366(2) 0.0235(8) Uani 1 1 d . . . . .
C48 C 0.0605(4) 0.0881(3) 0.6121(3) 0.0460(11) Uani 1 1 d . . . . .
H48A H 0.010093 0.078295 0.560884 0.069 Uiso 1 1 calc GR . . . .
H48B H 0.009389 0.057334 0.642704 0.069 Uiso 1 1 calc GR . . . .
H48C H 0.129302 0.063959 0.607504 0.069 Uiso 1 1 calc GR . . . .
C12 C -0.1511(6) 0.6633(5) 0.9050(3) 0.0703(18) Uani 1 1 d . . . . .
H12A H -0.068340 0.699441 0.935785 0.106 Uiso 1 1 calc GR . . . .
H12B H -0.211651 0.663608 0.937178 0.106 Uiso 1 1 calc GR . . . .
H12C H -0.172092 0.688765 0.862375 0.106 Uiso 1 1 calc GR . . . .
H3 H 0.350(4) 0.973(3) 0.677(2) 0.023(10) Uiso 1 1 d . . . . .
H1 H 0.225(4) 0.499(3) 0.867(3) 0.034(11) Uiso 1 1 d . . . . .
N2 N 0.1561(3) 0.8275(2) 0.8570(2) 0.0391(8) Uani 1 1 d . . . . .
C20A C 0.0322(6) 0.9023(5) 0.7919(4) 0.0347(13) Uiso 0.618(7) 1 d D . P A 1
H20A H 0.062651 0.894263 0.744626 0.052 Uiso 0.618(7) 1 calc GR . P A 1
H20B H 0.008074 0.956953 0.800145 0.052 Uiso 0.618(7) 1 calc GR . P A 1
H20C H -0.039550 0.850257 0.787563 0.052 Uiso 0.618(7) 1 calc GR . P A 1
C18 C 0.1311(6) 0.9103(3) 0.8574(3) 0.071(2) Uani 1 1 d D . . . .
C21A C 0.2587(7) 0.9779(5) 0.8517(5) 0.0477(16) Uiso 0.618(7) 1 d D . P A 1
H21A H 0.323467 0.985451 0.896298 0.072 Uiso 0.618(7) 1 calc GR . P A 1
H21B H 0.248160 1.036310 0.850553 0.072 Uiso 0.618(7) 1 calc GR . P A 1
H21C H 0.282350 0.953215 0.804748 0.072 Uiso 0.618(7) 1 calc GR . P A 1
C19A C 0.1015(13) 0.9525(9) 0.9314(6) 0.089(3) Uiso 0.618(7) 1 d D . P A 1
H19A H 0.030334 0.909854 0.941193 0.134 Uiso 0.618(7) 1 calc GR . P A 1
H19B H 0.081880 1.007257 0.927002 0.134 Uiso 0.618(7) 1 calc GR . P A 1
H19C H 0.173215 0.967535 0.973860 0.134 Uiso 0.618(7) 1 calc GR . P A 1
C21B C 0.2313(11) 0.9946(7) 0.9028(7) 0.0477(16) Uiso 0.382(7) 1 d D . P A 2
H21D H 0.265663 0.986407 0.952355 0.072 Uiso 0.382(7) 1 calc GR . P A 2
H21E H 0.196998 1.044471 0.911352 0.072 Uiso 0.382(7) 1 calc GR . P A 2
H21F H 0.296772 1.008047 0.874642 0.072 Uiso 0.382(7) 1 calc GR . P A 2
C19B C 0.0395(19) 0.9055(16) 0.9142(11) 0.089(3) Uiso 0.382(7) 1 d D . P A 2
H19D H -0.029147 0.849011 0.895057 0.134 Uiso 0.382(7) 1 calc GR . P A 2
H19E H 0.007016 0.956300 0.917488 0.134 Uiso 0.382(7) 1 calc GR . P A 2
H19F H 0.084303 0.908251 0.965240 0.134 Uiso 0.382(7) 1 calc GR . P A 2
C20B C 0.0576(11) 0.8945(9) 0.7752(5) 0.0347(13) Uiso 0.382(7) 1 d D . P A 2
H20D H 0.110091 0.885359 0.738965 0.052 Uiso 0.382(7) 1 calc GR . P A 2
H20E H 0.031553 0.947039 0.771232 0.052 Uiso 0.382(7) 1 calc GR . P A 2
H20F H -0.015454 0.841181 0.763255 0.052 Uiso 0.382(7) 1 calc GR . P A 2
H H 0.249(4) 0.809(3) 0.671(3) 0.043(12) Uiso 1 1 d . . . . .
HA H 0.119(5) 0.663(4) 0.969(3) 0.060(15) Uiso 1 1 d . . . . .
HB H 0.437(5) 0.857(4) 0.742(3) 0.059(15) Uiso 1 1 d . . . . .
HC H 0.228(6) 0.644(5) 0.817(2) 0.11(2) Uiso 1 1 d 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
Ru2 P3 2.3208(9) . ?
Ru2 P4 2.3142(9) . ?
Ru2 Na1 2.9641(15) . ?
Ru2 N3 2.219(3) . ?
Ru2 C38 1.893(4) . ?
Ru2 H 1.66(5) . ?
Ru2 HB 1.68(5) . ?
Ru1 P2 2.2945(10) . ?
Ru1 P1 2.2942(11) . ?
Ru1 Na1 3.2234(15) . ?
Ru1 N1 2.218(3) . ?
Ru1 C17 1.871(4) . ?
Ru1 HA 1.62(5) . ?
Ru1 HC 1.607(10) . ?
P3 C22 1.860(3) . ?
P3 C28 1.851(4) . ?
P3 C25 1.864(4) . ?
P4 C31 1.850(4) . ?
P4 C35 1.872(4) . ?
P4 C32 1.864(4) . ?
P2 C10 1.855(4) . ?
P2 C14 1.851(4) . ?
P2 C11 1.853(4) . ?
P1 C7 1.853(4) . ?
P1 C1 1.855(4) . ?
P1 C4 1.865(4) . ?
Na1 C38 2.784(4) . ?
Na1 C17 2.619(4) . ?
Na1 N2 2.671(4) . ?
Na1 H 2.22(5) . ?
Na1 HB 2.31(5) . ?
Na1 HC 2.06(6) . ?
N3 C30 1.488(5) . ?
N3 C29 1.494(5) . ?
N3 H3 0.87(4) . ?
N4 C38 1.174(5) . ?
N4 C39 1.459(5) . ?
N1 C9 1.469(5) . ?
N1 C8 1.483(5) . ?
N1 H1 0.95(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22 1.530(5) . ?
C17 N2 1.193(5) . ?
C22 H22 1.0000 . ?
C22 C24 1.530(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.507(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.521(6) . ?
C35 H35 1.0000 . ?
C35 C37 1.527(5) . ?
C35 C36 1.531(6) . ?
C25 H25 1.0000 . ?
C25 C27 1.529(5) . ?
C25 C26 1.532(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.526(6) . ?
C45 B1 1.643(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C32 1.533(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.514(6) . ?
C43 B1 1.658(5) . ?
C32 H32 1.0000 . ?
C32 C34 1.529(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.494(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C1 H1A 1.0000 . ?
C1 C3 1.534(6) . ?
C1 C2 1.529(6) . ?
C39 C41 1.520(6) . ?
C39 C42 1.525(6) . ?
C39 C40 1.512(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 B1 1.650(6) . ?
C47 C48 1.537(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.541(7) . ?
C49 B1 1.648(6) . ?
C14 H14 1.0000 . ?
C14 C15 1.534(7) . ?
C14 C16 1.517(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C13 1.541(7) . ?
C11 C12 1.506(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.535(6) . ?
C4 H4 1.0000 . ?
C4 C6 1.518(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N2 C18 1.432(6) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A C18 1.478(7) . ?
C18 C21A 1.603(9) . ?
C18 C19A 1.517(11) . ?
C18 C21B 1.496(11) . ?
C18 C19B 1.591(13) . ?
C18 C20B 1.540(9) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 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
P3 Ru2 Na1 120.66(4) . . ?
P3 Ru2 H 81.0(16) . . ?
P3 Ru2 HB 159.8(18) . . ?
P4 Ru2 P3 110.82(3) . . ?
P4 Ru2 Na1 126.29(4) . . ?
P4 Ru2 H 163.5(16) . . ?
P4 Ru2 HB 84.3(18) . . ?
Na1 Ru2 H 47.9(16) . . ?
Na1 Ru2 HB 51.0(18) . . ?
N3 Ru2 P3 82.67(8) . . ?
N3 Ru2 P4 82.25(9) . . ?
N3 Ru2 Na1 117.01(9) . . ?
N3 Ru2 H 88.1(16) . . ?
N3 Ru2 HB 86.3(18) . . ?
C38 Ru2 P3 97.73(10) . . ?
C38 Ru2 P4 94.48(11) . . ?
C38 Ru2 Na1 65.69(11) . . ?
C38 Ru2 N3 176.61(14) . . ?
C38 Ru2 H 95.3(16) . . ?
C38 Ru2 HB 94.3(18) . . ?
H Ru2 HB 82(2) . . ?
P2 Ru1 Na1 104.68(4) . . ?
P2 Ru1 HA 87.3(19) . . ?
P2 Ru1 HC 94(3) . . ?
P1 Ru1 P2 163.97(4) . . ?
P1 Ru1 Na1 89.13(4) . . ?
P1 Ru1 HA 85.4(19) . . ?
P1 Ru1 HC 93(3) . . ?
Na1 Ru1 HA 146.5(19) . . ?
Na1 Ru1 HC 33(3) . . ?
N1 Ru1 P2 82.15(9) . . ?
N1 Ru1 P1 83.33(9) . . ?
N1 Ru1 Na1 124.34(9) . . ?
N1 Ru1 HA 87.9(19) . . ?
N1 Ru1 HC 93(3) . . ?
C17 Ru1 P2 98.04(12) . . ?
C17 Ru1 P1 96.64(12) . . ?
C17 Ru1 Na1 54.35(12) . . ?
C17 Ru1 N1 178.68(15) . . ?
C17 Ru1 HA 93.4(19) . . ?
C17 Ru1 HC 86(3) . . ?
HA Ru1 HC 178(3) . . ?
C22 P3 Ru2 120.11(11) . . ?
C22 P3 C25 103.02(16) . . ?
C28 P3 Ru2 101.07(12) . . ?
C28 P3 C22 103.83(17) . . ?
C28 P3 C25 103.18(18) . . ?
C25 P3 Ru2 122.73(12) . . ?
C31 P4 Ru2 103.31(13) . . ?
C31 P4 C35 103.87(18) . . ?
C31 P4 C32 101.26(18) . . ?
C35 P4 Ru2 118.32(13) . . ?
C32 P4 Ru2 124.57(12) . . ?
C32 P4 C35 102.45(18) . . ?
C10 P2 Ru1 102.95(13) . . ?
C14 P2 Ru1 123.98(14) . . ?
C14 P2 C10 102.5(2) . . ?
C14 P2 C11 104.7(2) . . ?
C11 P2 Ru1 117.74(17) . . ?
C11 P2 C10 101.4(2) . . ?
C7 P1 Ru1 102.05(14) . . ?
C7 P1 C1 106.19(19) . . ?
C7 P1 C4 101.0(2) . . ?
C1 P1 Ru1 119.93(15) . . ?
C1 P1 C4 103.5(2) . . ?
C4 P1 Ru1 121.58(14) . . ?
Ru2 Na1 Ru1 173.48(6) . . ?
Ru2 Na1 H 33.7(12) . . ?
Ru2 Na1 HB 34.5(13) . . ?
Ru2 Na1 HC 148.6(11) . . ?
Ru1 Na1 H 148.6(12) . . ?
Ru1 Na1 HB 148.9(13) . . ?
Ru1 Na1 HC 24.9(11) . . ?
C38 Na1 Ru2 38.29(7) . . ?
C38 Na1 Ru1 135.23(9) . . ?
C38 Na1 H 62.3(12) . . ?
C38 Na1 HB 61.2(13) . . ?
C38 Na1 HC 110.4(11) . . ?
C17 Na1 Ru2 150.61(11) . . ?
C17 Na1 Ru1 35.47(9) . . ?
C17 Na1 C38 167.43(13) . . ?
C17 Na1 N2 26.05(12) . . ?
C17 Na1 H 121.2(12) . . ?
C17 Na1 HB 131.3(13) . . ?
C17 Na1 HC 59.7(12) . . ?
N2 Na1 Ru2 124.61(10) . . ?
N2 Na1 Ru1 61.52(8) . . ?
N2 Na1 C38 160.23(12) . . ?
N2 Na1 H 98.0(12) . . ?
N2 Na1 HB 110.7(13) . . ?
N2 Na1 HC 85.6(12) . . ?
H Na1 HB 57.7(18) . . ?
H Na1 HC 148(2) . . ?
HB Na1 HC 150(2) . . ?
Ru2 N3 H3 102(3) . . ?
C30 N3 Ru2 112.0(2) . . ?
C30 N3 C29 110.1(3) . . ?
C30 N3 H3 108(3) . . ?
C29 N3 Ru2 114.4(2) . . ?
C29 N3 H3 109(3) . . ?
C38 N4 C39 171.6(4) . . ?
Ru2 C38 Na1 76.02(12) . . ?
N4 C38 Ru2 178.4(3) . . ?
N4 C38 Na1 105.5(3) . . ?
Ru1 N1 H1 106(3) . . ?
C9 N1 Ru1 113.1(2) . . ?
C9 N1 C8 112.1(3) . . ?
C9 N1 H1 106(3) . . ?
C8 N1 Ru1 111.5(2) . . ?
C8 N1 H1 108(3) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
Ru1 C17 Na1 90.18(15) . . ?
N2 C17 Ru1 169.6(4) . . ?
N2 C17 Na1 79.4(3) . . ?
P3 C22 H22 108.0 . . ?
C23 C22 P3 110.1(2) . . ?
C23 C22 H22 108.0 . . ?
C23 C22 C24 109.0(3) . . ?
C24 C22 P3 113.6(3) . . ?
C24 C22 H22 108.0 . . ?
P3 C28 H28A 109.9 . . ?
P3 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 P3 109.0(2) . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
P4 C31 H31A 109.7 . . ?
P4 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C30 C31 P4 109.6(3) . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
P4 C35 H35 108.0 . . ?
C37 C35 P4 110.8(3) . . ?
C37 C35 H35 108.0 . . ?
C37 C35 C36 108.8(3) . . ?
C36 C35 P4 113.1(3) . . ?
C36 C35 H35 108.0 . . ?
P3 C25 H25 106.1 . . ?
C27 C25 P3 110.0(3) . . ?
C27 C25 H25 106.1 . . ?
C27 C25 C26 110.7(3) . . ?
C26 C25 P3 117.1(3) . . ?
C26 C25 H25 106.1 . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C46 C45 B1 115.7(3) . . ?
B1 C45 H45A 108.4 . . ?
B1 C45 H45B 108.4 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
N1 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
N1 C9 C10 110.0(3) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C44 C43 B1 114.9(3) . . ?
B1 C43 H43A 108.5 . . ?
B1 C43 H43B 108.5 . . ?
P4 C32 H32 106.4 . . ?
C33 C32 P4 115.4(3) . . ?
C33 C32 H32 106.4 . . ?
C34 C32 P4 111.9(3) . . ?
C34 C32 C33 109.9(3) . . ?
C34 C32 H32 106.4 . . ?
P2 C10 H10A 109.9 . . ?
P2 C10 H10B 109.9 . . ?
C9 C10 P2 109.1(3) . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N3 C30 C31 110.6(3) . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
N1 C8 C7 111.5(3) . . ?
H8A C8 H8B 108.0 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P1 C7 H7A 109.9 . . ?
P1 C7 H7B 109.9 . . ?
C8 C7 P1 109.1(3) . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P1 C1 H1A 108.5 . . ?
C3 C1 P1 110.1(3) . . ?
C3 C1 H1A 108.5 . . ?
C2 C1 P1 112.9(3) . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 C3 108.2(4) . . ?
N4 C39 C41 108.0(3) . . ?
N4 C39 C42 107.6(3) . . ?
N4 C39 C40 109.7(3) . . ?
C41 C39 C42 111.0(4) . . ?
C40 C39 C41 111.2(4) . . ?
C40 C39 C42 109.2(4) . . ?
H47A C47 H47B 107.5 . . ?
B1 C47 H47A 108.5 . . ?
B1 C47 H47B 108.5 . . ?
C48 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C48 C47 B1 115.2(3) . . ?
H49A C49 H49B 107.3 . . ?
C50 C49 H49A 108.2 . . ?
C50 C49 H49B 108.2 . . ?
C50 C49 B1 116.5(4) . . ?
B1 C49 H49A 108.2 . . ?
B1 C49 H49B 108.2 . . ?
P2 C14 H14 108.3 . . ?
C15 C14 P2 110.1(3) . . ?
C15 C14 H14 108.3 . . ?
C16 C14 P2 111.4(3) . . ?
C16 C14 H14 108.3 . . ?
C16 C14 C15 110.2(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C29 C28 110.2(3) . . ?
N3 C29 H29A 109.6 . . ?
N3 C29 H29B 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C11 H11 104.8 . . ?
C13 C11 P2 114.7(3) . . ?
C13 C11 H11 104.8 . . ?
C12 C11 P2 113.5(4) . . ?
C12 C11 H11 104.8 . . ?
C12 C11 C13 112.9(4) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
P1 C4 H4 106.3 . . ?
C5 C4 P1 111.5(3) . . ?
C5 C4 H4 106.3 . . ?
C6 C4 P1 115.5(3) . . ?
C6 C4 C5 110.4(4) . . ?
C6 C4 H4 106.3 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 B1 C43 110.1(3) . . ?
C45 B1 C47 109.9(3) . . ?
C45 B1 C49 108.9(3) . . ?
C47 B1 C43 107.4(3) . . ?
C49 B1 C43 110.1(3) . . ?
C49 B1 C47 110.4(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 N2 Na1 74.5(3) . . ?
C17 N2 C18 157.9(5) . . ?
C18 N2 Na1 127.6(4) . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18 C20A H20A 109.5 . . ?
C18 C20A H20B 109.5 . . ?
C18 C20A H20C 109.5 . . ?
N2 C18 C20A 113.1(5) . . ?
N2 C18 C21A 104.7(5) . . ?
N2 C18 C19A 113.7(7) . . ?
N2 C18 C21B 116.5(7) . . ?
N2 C18 C19B 98.9(10) . . ?
N2 C18 C20B 103.9(6) . . ?
C20A C18 C21A 109.4(6) . . ?
C20A C18 C19A 109.4(7) . . ?
C19A C18 C21A 106.3(7) . . ?
C21B C18 C19B 98.9(10) . . ?
C21B C18 C20B 125.6(8) . . ?
C20B C18 C19B 109.5(11) . . ?
C18 C21A H21A 109.5 . . ?
C18 C21A H21B 109.5 . . ?
C18 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C18 C19A H19A 109.5 . . ?
C18 C19A H19B 109.5 . . ?
C18 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18 C21B H21D 109.5 . . ?
C18 C21B H21E 109.5 . . ?
C18 C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C18 C19B H19D 109.5 . . ?
C18 C19B H19E 109.5 . . ?
C18 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mo_dhng056_0m
_database_code_depnum_ccdc_archive 'CCDC 2006538'
loop_
_audit_author_name
_audit_author_address
'Frederic Capet'
;CNRS, UCCS
France
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        '[Fe(Br)(PhCH2NC)2(PNPH)](BPh4)'
_chemical_formula_moiety         'C32 H51 Br Fe N3 P2, C24 H20 B'
_chemical_formula_sum            'C56 H71 B Br Fe N3 P2'
_chemical_formula_weight         994.66
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4473(4)
_cell_length_b                   13.7872(5)
_cell_length_c                   17.7984(7)
_cell_angle_alpha                100.610(2)
_cell_angle_beta                 98.629(2)
_cell_angle_gamma                111.026(2)
_cell_volume                     2504.68(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1040 before and 0.0500 after correction. The Ratio of minimum to maximum transmission is 0.9221. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            79280
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.198
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8094
_reflns_number_total             10246
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015a)'
_refine_diff_density_max         1.324
_refine_diff_density_min         -2.463
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10246
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+6.2687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1040
_refine_special_details          
;
H atoms were positioned geometrically and allowed to ride on their parent atoms 
except for H atom bonded to N atom ; this H atom was located from a 
difference Fourier map and refined freely. Two isopropyl groups bonded to P 1 and P2 atoms were highly disordered ; we modeled this disorder considering two positions with following occupancies : 0.563 (7) and 0.437 (7) for the isopropyl group bonded to P 1 ; 0.642 (6) and 0.358 (6) for the isopropyl group bonded to P2.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6A-C4A \\sim C6B-C4B \\sim C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.04
 C16A-C14A \\sim C16B-C14B \\sim C15A-C14A \\sim C15B-C14B
 with sigma of 0.02
 C16A-C15A \\sim C16B-C15B
 with sigma of 0.04
3. Rigid bond restraints
 C30, C31, C32, C27, C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C6B) = Uanis(C6A)
Uanis(C5B) = Uanis(C5A)
Uanis(C4B) = Uanis(C4A)
Uanis(C16A) = Uanis(C16B)
Uanis(C14A) = Uanis(C14B)
Uanis(C15A) = Uanis(C15B)
5. Others
 Sof(C4B)=Sof(H4B)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=Sof(C5B)=Sof(H5BA)=
 Sof(H5BB)=Sof(H5BC)=1-FVAR(1)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(C4A)=Sof(H4A)=FVAR(1)
 Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C14B)=Sof(H14B)=Sof(C16B)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C15A)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C14A)=Sof(H14A)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1A), C11(H11), C4B(H4B), C14A(H14A), C4A(H4A), C14B(H14B)
6.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C26(H26A,H26B), C9(H9A,H9B), C10(H10A,H10B), C7(H7A,H7B),
 C8(H8A,H8B)
6.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C36(H36), C37(H37), C42(H42), C44(H44), C43(H43), C52(H52),
 C46(H46), C41(H41), C40(H40), C47(H47), C34(H34), C56(H56), C53(H53), C48(H48),
  C50(H50), C35(H35), C55(H55), C54(H54), C24(H24), C49(H49), C20(H20),
 C21(H21), C22(H22), C23(H23), C28(H28), C32(H32), C29(H29), C31(H31), C30(H30)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C16A(H16A,H16B,H16C),
 C15A(H15A,H15B,H15C), C12(H12A,H12B,H12C), C6A(H6AA,H6AB,H6AC), C5A(H5AA,H5AB,
 H5AC), C6B(H6BA,H6BB,H6BC), C5B(H5BA,H5BB,H5BC), C15B(H15D,H15E,H15F),
 C16B(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.55245(4) 0.74401(4) 0.69677(2) 0.02578(11) Uani 1 1 d . . . . .
P1 P 0.62113(8) 0.90903(7) 0.67241(5) 0.0325(2) Uani 1 1 d . . . . .
P2 P 0.50962(10) 0.59483(8) 0.74204(5) 0.0429(2) Uani 1 1 d . . . . .
N2 N 0.3846(2) 0.8082(2) 0.79032(15) 0.0266(6) Uani 1 1 d . . . . .
N3 N 0.3434(2) 0.6350(2) 0.54993(15) 0.0299(6) Uani 1 1 d . . . . .
N1 N 0.7035(3) 0.8175(3) 0.79592(16) 0.0397(7) Uani 1 1 d . . . . .
C33 C 0.4299(3) 0.2441(2) 0.89364(16) 0.0209(6) Uani 1 1 d . . . . .
C38 C 0.5194(3) 0.2068(2) 0.86652(17) 0.0232(6) Uani 1 1 d . . . . .
H38 H 0.489165 0.134575 0.836138 0.028 Uiso 1 1 calc R . . . .
C45 C 0.1822(2) 0.2243(2) 0.89292(17) 0.0202(6) Uani 1 1 d . . . . .
C39 C 0.2657(3) 0.0816(2) 0.93616(16) 0.0200(6) Uani 1 1 d . . . . .
C36 C 0.6971(3) 0.3771(2) 0.92566(18) 0.0259(6) Uani 1 1 d . . . . .
H36 H 0.786050 0.421849 0.936029 0.031 Uiso 1 1 calc R . . . .
C37 C 0.6503(3) 0.2713(2) 0.88229(18) 0.0253(6) Uani 1 1 d . . . . .
H37 H 0.707420 0.242525 0.863235 0.030 Uiso 1 1 calc R . . . .
C42 C 0.2315(3) -0.0653(2) 1.03304(17) 0.0266(6) Uani 1 1 d . . . . .
H42 H 0.220562 -0.116121 1.063698 0.032 Uiso 1 1 calc R . . . .
C44 C 0.1436(3) 0.0128(2) 0.94148(17) 0.0248(6) Uani 1 1 d . . . . .
H44 H 0.069582 0.016350 0.911960 0.030 Uiso 1 1 calc R . . . .
C43 C 0.1258(3) -0.0599(2) 0.98758(18) 0.0272(7) Uani 1 1 d . . . . .
H43 H 0.041228 -0.105840 0.987958 0.033 Uiso 1 1 calc R . . . .
C52 C 0.1306(3) -0.0087(2) 0.75346(17) 0.0236(6) Uani 1 1 d . . . . .
H52 H 0.105204 -0.050662 0.789514 0.028 Uiso 1 1 calc R . . . .
C17 C 0.4473(3) 0.7817(2) 0.75269(16) 0.0241(6) Uani 1 1 d . . . . .
C46 C 0.1858(3) 0.2713(2) 0.97049(17) 0.0232(6) Uani 1 1 d . . . . .
H46 H 0.246889 0.268863 1.011804 0.028 Uiso 1 1 calc R . . . .
C41 C 0.3534(3) 0.0047(2) 1.03292(17) 0.0258(6) Uani 1 1 d . . . . .
H41 H 0.426804 0.004111 1.065466 0.031 Uiso 1 1 calc R . . . .
C19 C 0.1774(3) 0.7357(2) 0.82377(18) 0.0253(6) Uani 1 1 d . . . . .
C40 C 0.3693(3) 0.0763(2) 0.98532(17) 0.0223(6) Uani 1 1 d . . . . .
H40 H 0.454169 0.123307 0.986391 0.027 Uiso 1 1 calc R . . . .
C51 C 0.2263(3) 0.0955(2) 0.78250(17) 0.0217(6) Uani 1 1 d . . . . .
C47 C 0.1049(3) 0.3213(2) 0.99010(18) 0.0259(6) Uani 1 1 d . . . . .
H47 H 0.111342 0.352117 1.043682 0.031 Uiso 1 1 calc R . . . .
C34 C 0.4823(3) 0.3507(2) 0.93784(19) 0.0290(7) Uani 1 1 d . . . . .
H34 H 0.426402 0.379942 0.958166 0.035 Uiso 1 1 calc R . . . .
C25 C 0.4238(3) 0.6773(2) 0.60713(18) 0.0257(6) Uani 1 1 d . . . . .
C56 C 0.2615(3) 0.1508(2) 0.72506(18) 0.0274(7) Uani 1 1 d . . . . .
H56 H 0.328466 0.220809 0.741246 0.033 Uiso 1 1 calc R . . . .
C53 C 0.0711(3) -0.0535(3) 0.67371(18) 0.0324(7) Uani 1 1 d . . . . .
H53 H 0.006654 -0.124657 0.656574 0.039 Uiso 1 1 calc R . . . .
C48 C 0.0150(3) 0.3261(2) 0.93164(19) 0.0299(7) Uani 1 1 d . . . . .
H48 H -0.041009 0.360177 0.944325 0.036 Uiso 1 1 calc R . . . .
C50 C 0.0899(3) 0.2309(3) 0.83559(19) 0.0298(7) Uani 1 1 d . . . . .
H50 H 0.082768 0.200476 0.781833 0.036 Uiso 1 1 calc R . . . .
C18 C 0.2976(3) 0.8348(2) 0.8334(2) 0.0322(7) Uani 1 1 d . . . . .
H18A H 0.273895 0.889507 0.813821 0.039 Uiso 1 1 calc R . . . .
H18B H 0.341268 0.865634 0.889887 0.039 Uiso 1 1 calc R . . . .
C35 C 0.6127(3) 0.4165(2) 0.9536(2) 0.0310(7) Uani 1 1 d . . . . .
H35 H 0.643678 0.488929 0.983771 0.037 Uiso 1 1 calc R . . . .
C55 C 0.2020(3) 0.1072(3) 0.64572(19) 0.0338(7) Uani 1 1 d . . . . .
H55 H 0.227966 0.147827 0.609024 0.041 Uiso 1 1 calc R . . . .
C54 C 0.1053(3) 0.0049(3) 0.61958(19) 0.0368(8) Uani 1 1 d . . . . .
H54 H 0.063308 -0.024567 0.565405 0.044 Uiso 1 1 calc R . . . .
C24 C 0.0754(3) 0.7029(3) 0.7597(2) 0.0353(8) Uani 1 1 d . . . . .
H24 H 0.079272 0.743549 0.721791 0.042 Uiso 1 1 calc R . . . .
C49 C 0.0078(3) 0.2807(3) 0.8545(2) 0.0357(8) Uani 1 1 d . . . . .
H49 H -0.053935 0.283310 0.813667 0.043 Uiso 1 1 calc R . . . .
C20 C 0.1705(3) 0.6765(3) 0.87896(19) 0.0339(7) Uani 1 1 d . . . . .
H20 H 0.239938 0.699808 0.923748 0.041 Uiso 1 1 calc R . . . .
C27 C 0.1493(3) 0.6354(3) 0.4726(2) 0.0389(8) Uani 1 1 d . U . . .
C1 C 0.5169(3) 0.9839(3) 0.6849(2) 0.0376(8) Uani 1 1 d . . . . .
H1A H 0.503814 0.986126 0.739420 0.045 Uiso 1 1 calc R . . . .
C21 C 0.0632(4) 0.5836(3) 0.8693(2) 0.0463(10) Uani 1 1 d . . . . .
H21 H 0.059509 0.542709 0.907055 0.056 Uiso 1 1 calc R . . . .
C22 C -0.0374(4) 0.5503(3) 0.8056(3) 0.0482(10) Uani 1 1 d . . . . .
H22 H -0.110606 0.485865 0.798974 0.058 Uiso 1 1 calc R . . . .
C23 C -0.0334(3) 0.6097(3) 0.7507(2) 0.0472(10) Uani 1 1 d . . . . .
H23 H -0.104418 0.587224 0.706972 0.057 Uiso 1 1 calc R . . . .
C26 C 0.2435(3) 0.5826(3) 0.4793(2) 0.0480(10) Uani 1 1 d . . . . .
H26A H 0.197049 0.506408 0.478618 0.058 Uiso 1 1 calc R . . . .
H26B H 0.282601 0.584270 0.433318 0.058 Uiso 1 1 calc R . . . .
C2 C 0.5766(4) 1.1021(3) 0.6825(2) 0.0504(10) Uani 1 1 d . . . . .
H2A H 0.663861 1.136818 0.716358 0.076 Uiso 1 1 calc GR . . . .
H2B H 0.523704 1.139298 0.701145 0.076 Uiso 1 1 calc GR . . . .
H2C H 0.580316 1.105628 0.628338 0.076 Uiso 1 1 calc GR . . . .
C9 C 0.7482(4) 0.7407(4) 0.8258(2) 0.0564(12) Uani 1 1 d . . . . .
H9A H 0.810842 0.777462 0.877236 0.068 Uiso 1 1 calc R . . . .
H9B H 0.791513 0.712263 0.788619 0.068 Uiso 1 1 calc R . . . .
B1 B 0.2785(3) 0.1612(2) 0.87637(19) 0.0201(6) Uani 1 1 d . . . . .
C10 C 0.6335(4) 0.6491(4) 0.8350(2) 0.0561(11) Uani 1 1 d . . . . .
H10A H 0.598620 0.675463 0.878310 0.067 Uiso 1 1 calc R . . . .
H10B H 0.660063 0.592065 0.847767 0.067 Uiso 1 1 calc R . . . .
C28 C 0.0821(3) 0.6441(3) 0.5296(3) 0.0504(10) Uani 1 1 d . U . . .
H28 H 0.096048 0.617108 0.574047 0.061 Uiso 1 1 calc R . . . .
C7 C 0.7594(3) 0.9864(3) 0.7566(2) 0.0527(11) Uani 1 1 d . . . . .
H7A H 0.827600 1.040225 0.740111 0.063 Uiso 1 1 calc R . . . .
H7B H 0.732426 1.025043 0.798645 0.063 Uiso 1 1 calc R . . . .
C3 C 0.3824(3) 0.9267(3) 0.6309(2) 0.0443(9) Uani 1 1 d . . . . .
H3A H 0.387391 0.929373 0.576764 0.066 Uiso 1 1 calc GR . . . .
H3B H 0.327114 0.962463 0.647866 0.066 Uiso 1 1 calc GR . . . .
H3C H 0.346095 0.851576 0.633261 0.066 Uiso 1 1 calc GR . . . .
C8 C 0.8106(3) 0.9115(4) 0.7871(2) 0.0547(12) Uani 1 1 d . . . . .
H8A H 0.856798 0.886732 0.750194 0.066 Uiso 1 1 calc R . . . .
H8B H 0.872343 0.950048 0.838644 0.066 Uiso 1 1 calc R . . . .
C13 C 0.2393(4) 0.5142(3) 0.7101(2) 0.0568(11) Uani 1 1 d . . . . .
H13A H 0.246092 0.574882 0.687299 0.085 Uiso 1 1 calc GR . . . .
H13B H 0.162176 0.493857 0.731279 0.085 Uiso 1 1 calc GR . . . .
H13C H 0.233187 0.452922 0.669404 0.085 Uiso 1 1 calc GR . . . .
C11 C 0.3560(4) 0.5459(4) 0.7749(3) 0.0672(14) Uani 1 1 d . . . . .
H11 H 0.358678 0.614444 0.807397 0.081 Uiso 1 1 calc R . . . .
C4B C 0.6597(10) 0.9397(12) 0.5757(10) 0.037(2) Uani 0.437(6) 1 d D . P A 2
H4B H 0.644860 1.006230 0.572766 0.044 Uiso 0.437(6) 1 calc R . P A 2
C16A C 0.5986(13) 0.4322(14) 0.7076(10) 0.0464(16) Uani 0.358(6) 1 d D . P B 1
H16A H 0.625631 0.439858 0.764025 0.070 Uiso 0.358(6) 1 calc GR . P B 1
H16B H 0.665758 0.485761 0.691250 0.070 Uiso 0.358(6) 1 calc GR . P B 1
H16C H 0.584436 0.359858 0.678232 0.070 Uiso 0.358(6) 1 calc GR . P B 1
C32 C 0.1269(5) 0.6742(4) 0.4087(3) 0.0787(15) Uani 1 1 d . U . . .
H32 H 0.172444 0.670119 0.368572 0.094 Uiso 1 1 calc R . . . .
C29 C -0.0047(4) 0.6911(4) 0.5232(4) 0.092(2) Uani 1 1 d . U . . .
H29 H -0.049538 0.697201 0.563496 0.110 Uiso 1 1 calc R . . . .
C15A C 0.419(4) 0.424(4) 0.6025(12) 0.067(4) Uani 0.358(6) 1 d D . P B 1
H15A H 0.481783 0.471353 0.579335 0.101 Uiso 0.358(6) 1 calc GR . P B 1
H15B H 0.339386 0.436106 0.593704 0.101 Uiso 0.358(6) 1 calc GR . P B 1
H15C H 0.400942 0.348974 0.577938 0.101 Uiso 0.358(6) 1 calc GR . P B 1
C14A C 0.4745(10) 0.4493(8) 0.6909(6) 0.0357(11) Uani 0.358(6) 1 d D . P B 1
H14A H 0.410011 0.400359 0.713809 0.043 Uiso 0.358(6) 1 calc R . P B 1
C31 C 0.0347(8) 0.7203(5) 0.4034(5) 0.134(3) Uani 1 1 d . U . . .
H31 H 0.016135 0.745735 0.358859 0.160 Uiso 1 1 calc R . . . .
C30 C -0.0266(7) 0.7281(5) 0.4615(6) 0.136(3) Uani 1 1 d . U . . .
H30 H -0.086794 0.760802 0.458152 0.163 Uiso 1 1 calc R . . . .
C12 C 0.3424(6) 0.4818(7) 0.8296(4) 0.123(3) Uani 1 1 d . . . . .
H12A H 0.344643 0.412724 0.805643 0.184 Uiso 1 1 calc GR . . . .
H12B H 0.260002 0.469113 0.844335 0.184 Uiso 1 1 calc GR . . . .
H12C H 0.413062 0.519170 0.876697 0.184 Uiso 1 1 calc GR . . . .
C6A C 0.582(2) 0.871(2) 0.5137(15) 0.047(2) Uani 0.563(6) 1 d D . P A 1
H6AA H 0.527722 0.797223 0.512804 0.071 Uiso 0.563(6) 1 calc GR . P A 1
H6AB H 0.616547 0.871081 0.466656 0.071 Uiso 0.563(6) 1 calc GR . P A 1
H6AC H 0.529585 0.914222 0.514451 0.071 Uiso 0.563(6) 1 calc GR . P A 1
C5A C 0.7829(7) 1.0320(6) 0.5865(4) 0.0487(15) Uani 0.563(6) 1 d D . P A 1
H5AA H 0.850670 1.063835 0.635234 0.073 Uiso 0.563(6) 1 calc GR . P A 1
H5AB H 0.733983 1.077121 0.582512 0.073 Uiso 0.563(6) 1 calc GR . P A 1
H5AC H 0.821921 1.027025 0.541347 0.073 Uiso 0.563(6) 1 calc GR . P A 1
C6B C 0.569(3) 0.853(3) 0.5034(19) 0.047(2) Uani 0.437(6) 1 d D . P A 2
H6BA H 0.578521 0.785090 0.504157 0.071 Uiso 0.437(6) 1 calc GR . P A 2
H6BB H 0.591176 0.874129 0.455967 0.071 Uiso 0.437(6) 1 calc GR . P A 2
H6BC H 0.480486 0.843649 0.503315 0.071 Uiso 0.437(6) 1 calc GR . P A 2
C4A C 0.6925(9) 0.9196(8) 0.5872(7) 0.037(2) Uani 0.563(6) 1 d D . P A 1
H4A H 0.742789 0.873337 0.585088 0.044 Uiso 0.563(6) 1 calc R . P A 1
C5B C 0.7997(8) 0.9671(9) 0.5768(6) 0.0487(15) Uani 0.437(6) 1 d D . P A 2
H5BA H 0.853093 1.025620 0.623365 0.073 Uiso 0.437(6) 1 calc GR . P A 2
H5BB H 0.818154 0.989731 0.529276 0.073 Uiso 0.437(6) 1 calc GR . P A 2
H5BC H 0.819032 0.903642 0.578391 0.073 Uiso 0.437(6) 1 calc GR . P A 2
C15B C 0.451(2) 0.428(2) 0.6081(7) 0.067(4) Uani 0.642(6) 1 d D . P B 2
H15D H 0.368818 0.389616 0.620379 0.101 Uiso 0.642(6) 1 calc GR . P B 2
H15E H 0.476534 0.376713 0.576383 0.101 Uiso 0.642(6) 1 calc GR . P B 2
H15F H 0.441283 0.479350 0.578549 0.101 Uiso 0.642(6) 1 calc GR . P B 2
C14B C 0.5543(6) 0.4892(4) 0.6846(3) 0.0357(11) Uani 0.642(6) 1 d D . P B 2
H14B H 0.636725 0.527310 0.670129 0.043 Uiso 0.642(6) 1 calc R . P B 2
C16B C 0.5753(8) 0.4097(7) 0.7296(5) 0.0464(16) Uani 0.642(6) 1 d D . P B 2
H16D H 0.593741 0.355752 0.695056 0.070 Uiso 0.642(6) 1 calc GR . P B 2
H16E H 0.497436 0.373948 0.747246 0.070 Uiso 0.642(6) 1 calc GR . P B 2
H16F H 0.648040 0.448696 0.775421 0.070 Uiso 0.642(6) 1 calc GR . P B 2
Br1 Br 0.70287(3) 0.69647(3) 0.62289(2) 0.04469(11) Uani 1 1 d . . . . .
H1 H 0.673(4) 0.844(3) 0.834(2) 0.045(11) Uiso 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
Fe1 P1 2.2726(10) . ?
Fe1 P2 2.2638(11) . ?
Fe1 N1 2.073(3) . ?
Fe1 C17 1.824(3) . ?
Fe1 C25 1.828(3) . ?
Fe1 Br1 2.5091(5) . ?
P1 C1 1.849(4) . ?
P1 C7 1.837(4) . ?
P1 C4B 1.924(16) . ?
P1 C4A 1.832(11) . ?
P2 C10 1.840(4) . ?
P2 C11 1.869(5) . ?
P2 C14A 1.912(10) . ?
P2 C14B 1.890(5) . ?
N2 C17 1.158(4) . ?
N2 C18 1.449(4) . ?
N3 C25 1.157(4) . ?
N3 C26 1.432(4) . ?
N1 C9 1.478(5) . ?
N1 C8 1.483(5) . ?
N1 H1 0.88(4) . ?
C33 C38 1.407(4) . ?
C33 C34 1.393(4) . ?
C33 B1 1.641(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.393(4) . ?
C45 C46 1.401(4) . ?
C45 C50 1.396(4) . ?
C45 B1 1.658(4) . ?
C39 C44 1.408(4) . ?
C39 C40 1.397(4) . ?
C39 B1 1.649(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(4) . ?
C36 C35 1.377(4) . ?
C37 H37 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.385(4) . ?
C42 C41 1.383(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.388(4) . ?
C43 H43 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.400(4) . ?
C52 C53 1.395(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.396(4) . ?
C19 C18 1.511(4) . ?
C19 C24 1.378(4) . ?
C19 C20 1.383(4) . ?
C40 H40 0.9500 . ?
C51 C56 1.407(4) . ?
C51 B1 1.651(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.387(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.393(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C35 H35 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.384(5) . ?
C54 H54 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.393(5) . ?
C49 H49 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.380(5) . ?
C27 C26 1.504(5) . ?
C27 C28 1.376(5) . ?
C27 C32 1.371(6) . ?
C1 H1A 1.0000 . ?
C1 C2 1.537(5) . ?
C1 C3 1.525(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.363(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(6) . ?
C23 H23 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.514(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C29 1.370(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.499(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.496(6) . ?
C11 H11 1.0000 . ?
C11 C12 1.421(7) . ?
C4B H4B 1.0000 . ?
C4B C6B 1.517(14) . ?
C4B C5B 1.505(11) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16A C14A 1.517(13) . ?
C32 H32 0.9500 . ?
C32 C31 1.414(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.321(11) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15A C14A 1.529(15) . ?
C14A H14A 1.0000 . ?
C31 H31 0.9500 . ?
C31 C30 1.343(12) . ?
C30 H30 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6A C4A 1.531(13) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5A C4A 1.527(10) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C4A H4A 1.0000 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C15B C14B 1.530(11) . ?
C14B H14B 1.0000 . ?
C14B C16B 1.535(8) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 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
P1 Fe1 Br1 90.22(3) . . ?
P2 Fe1 P1 169.75(4) . . ?
P2 Fe1 Br1 91.07(3) . . ?
N1 Fe1 P1 84.53(10) . . ?
N1 Fe1 P2 85.32(10) . . ?
N1 Fe1 Br1 88.72(8) . . ?
C17 Fe1 P1 89.03(10) . . ?
C17 Fe1 P2 89.38(10) . . ?
C17 Fe1 N1 89.63(12) . . ?
C17 Fe1 C25 92.81(12) . . ?
C17 Fe1 Br1 178.25(9) . . ?
C25 Fe1 P1 95.67(10) . . ?
C25 Fe1 P2 94.52(10) . . ?
C25 Fe1 N1 177.55(12) . . ?
C25 Fe1 Br1 88.83(9) . . ?
C1 P1 Fe1 116.62(11) . . ?
C1 P1 C4B 97.6(4) . . ?
C7 P1 Fe1 101.21(15) . . ?
C7 P1 C1 101.82(18) . . ?
C7 P1 C4B 111.7(4) . . ?
C4B P1 Fe1 125.9(5) . . ?
C4A P1 Fe1 115.6(3) . . ?
C4A P1 C1 114.8(3) . . ?
C4A P1 C7 103.5(3) . . ?
C10 P2 Fe1 100.25(16) . . ?
C10 P2 C11 103.1(2) . . ?
C10 P2 C14A 113.8(3) . . ?
C10 P2 C14B 102.9(2) . . ?
C11 P2 Fe1 116.40(16) . . ?
C11 P2 C14A 89.0(4) . . ?
C11 P2 C14B 116.9(2) . . ?
C14A P2 Fe1 131.6(3) . . ?
C14B P2 Fe1 113.91(18) . . ?
C17 N2 C18 175.7(3) . . ?
C25 N3 C26 179.7(3) . . ?
Fe1 N1 H1 107(2) . . ?
C9 N1 Fe1 112.9(2) . . ?
C9 N1 C8 112.7(3) . . ?
C9 N1 H1 104(2) . . ?
C8 N1 Fe1 113.6(2) . . ?
C8 N1 H1 105(2) . . ?
C38 C33 B1 119.8(2) . . ?
C34 C33 C38 114.8(3) . . ?
C34 C33 B1 125.3(2) . . ?
C33 C38 H38 118.6 . . ?
C37 C38 C33 122.9(3) . . ?
C37 C38 H38 118.6 . . ?
C46 C45 B1 119.4(2) . . ?
C50 C45 C46 114.9(3) . . ?
C50 C45 B1 125.6(3) . . ?
C44 C39 B1 120.5(2) . . ?
C40 C39 C44 114.5(3) . . ?
C40 C39 B1 125.0(2) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 118.9(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C41 C42 C43 118.7(3) . . ?
C39 C44 H44 118.3 . . ?
C43 C44 C39 123.5(3) . . ?
C43 C44 H44 118.3 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C51 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C53 C52 C51 122.6(3) . . ?
N2 C17 Fe1 177.5(3) . . ?
C45 C46 H46 118.3 . . ?
C47 C46 C45 123.4(3) . . ?
C47 C46 H46 118.3 . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.5(3) . . ?
C40 C41 H41 119.8 . . ?
C24 C19 C18 120.6(3) . . ?
C24 C19 C20 119.7(3) . . ?
C20 C19 C18 119.7(3) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 C39 122.8(3) . . ?
C41 C40 H40 118.6 . . ?
C52 C51 C56 115.1(3) . . ?
C52 C51 B1 124.5(3) . . ?
C56 C51 B1 119.5(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C33 C34 H34 118.5 . . ?
C33 C34 C35 123.0(3) . . ?
C35 C34 H34 118.5 . . ?
N3 C25 Fe1 179.2(3) . . ?
C51 C56 H56 118.7 . . ?
C55 C56 C51 122.5(3) . . ?
C55 C56 H56 118.7 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 H53 119.8 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.8(3) . . ?
C49 C48 H48 120.6 . . ?
C45 C50 H50 118.9 . . ?
C49 C50 C45 122.3(3) . . ?
C49 C50 H50 118.9 . . ?
N2 C18 C19 110.6(2) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C56 C55 H55 119.7 . . ?
C54 C55 C56 120.5(3) . . ?
C54 C55 H55 119.7 . . ?
C53 C54 C55 118.7(3) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C19 C24 H24 120.1 . . ?
C19 C24 C23 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C48 C49 C50 120.8(3) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C28 C27 C26 120.8(4) . . ?
C32 C27 C26 120.7(4) . . ?
C32 C27 C28 118.5(4) . . ?
P1 C1 H1A 105.3 . . ?
C2 C1 P1 115.3(3) . . ?
C2 C1 H1A 105.3 . . ?
C3 C1 P1 113.8(2) . . ?
C3 C1 H1A 105.3 . . ?
C3 C1 C2 110.8(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
N3 C26 C27 112.0(3) . . ?
N3 C26 H26A 109.2 . . ?
N3 C26 H26B 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
N1 C9 C10 109.1(3) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C33 B1 C45 112.8(2) . . ?
C33 B1 C39 108.8(2) . . ?
C33 B1 C51 109.7(2) . . ?
C39 B1 C45 106.9(2) . . ?
C39 B1 C51 113.4(2) . . ?
C51 B1 C45 105.4(2) . . ?
P2 C10 H10A 110.0 . . ?
P2 C10 H10B 110.0 . . ?
C9 C10 P2 108.6(3) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 H28 119.5 . . ?
P1 C7 H7A 109.8 . . ?
P1 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 P1 109.5(3) . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C8 C7 110.2(3) . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
P2 C11 H11 101.4 . . ?
C13 C11 P2 112.9(3) . . ?
C13 C11 H11 101.4 . . ?
C12 C11 P2 120.1(4) . . ?
C12 C11 C13 115.6(5) . . ?
C12 C11 H11 101.4 . . ?
P1 C4B H4B 106.2 . . ?
C6B C4B P1 113.0(19) . . ?
C6B C4B H4B 106.2 . . ?
C5B C4B P1 111.5(8) . . ?
C5B C4B H4B 106.2 . . ?
C5B C4B C6B 113.2(18) . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
C27 C32 H32 120.5 . . ?
C27 C32 C31 118.9(6) . . ?
C31 C32 H32 120.5 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 H29 119.8 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
P2 C14A H14A 108.7 . . ?
C16A C14A P2 108.1(9) . . ?
C16A C14A C15A 111.4(18) . . ?
C16A C14A H14A 108.7 . . ?
C15A C14A P2 111(2) . . ?
C15A C14A H14A 108.7 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 119.9(6) . . ?
C30 C31 H31 120.0 . . ?
C29 C30 C31 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
C4B C6B H6BA 109.5 . . ?
C4B C6B H6BB 109.5 . . ?
C4B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
P1 C4A H4A 107.5 . . ?
C6A C4A P1 107.3(14) . . ?
C6A C4A H4A 107.5 . . ?
C5A C4A P1 116.6(7) . . ?
C5A C4A C6A 110.1(14) . . ?
C5A C4A H4A 107.5 . . ?
C4B C5B H5BA 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
C4B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
P2 C14B H14B 107.6 . . ?
C15B C14B P2 109.1(9) . . ?
C15B C14B H14B 107.6 . . ?
C15B C14B C16B 110.1(11) . . ?
C16B C14B P2 114.6(5) . . ?
C16B C14B H14B 107.6 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C1 C2 169.6(2) . . . . ?
Fe1 P1 C1 C3 -60.9(3) . . . . ?
Fe1 P1 C7 C8 24.5(3) . . . . ?
Fe1 P1 C4A C6A 78.4(14) . . . . ?
Fe1 P1 C4A C5A -157.7(6) . . . . ?
Fe1 P2 C10 C9 -29.1(3) . . . . ?
Fe1 P2 C11 C13 61.9(4) . . . . ?
Fe1 P2 C11 C12 -156.3(5) . . . . ?
Fe1 P2 C14B C15B -78.1(12) . . . . ?
Fe1 P2 C14B C16B 157.9(4) . . . . ?
Fe1 N1 C9 C10 -51.1(3) . . . . ?
Fe1 N1 C8 C7 49.9(3) . . . . ?
P1 C7 C8 N1 -47.4(3) . . . . ?
N1 C9 C10 P2 51.7(4) . . . . ?
C33 C38 C37 C36 -0.7(5) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C38 C33 C34 C35 0.7(5) . . . . ?
C38 C33 B1 C45 -166.1(3) . . . . ?
C38 C33 B1 C39 75.5(3) . . . . ?
C38 C33 B1 C51 -48.9(3) . . . . ?
C45 C46 C47 C48 0.1(4) . . . . ?
C45 C50 C49 C48 0.2(5) . . . . ?
C39 C44 C43 C42 1.7(5) . . . . ?
C37 C36 C35 C34 -0.4(5) . . . . ?
C42 C41 C40 C39 0.1(4) . . . . ?
C44 C39 C40 C41 3.1(4) . . . . ?
C44 C39 B1 C33 171.1(2) . . . . ?
C44 C39 B1 C45 49.0(3) . . . . ?
C44 C39 B1 C51 -66.7(3) . . . . ?
C43 C42 C41 C40 -2.6(4) . . . . ?
C52 C51 C56 C55 2.5(4) . . . . ?
C52 C51 B1 C33 150.0(3) . . . . ?
C52 C51 B1 C45 -88.4(3) . . . . ?
C52 C51 B1 C39 28.2(4) . . . . ?
C52 C53 C54 C55 1.8(5) . . . . ?
C46 C45 C50 C49 0.0(4) . . . . ?
C46 C45 B1 C33 -72.2(3) . . . . ?
C46 C45 B1 C39 47.3(3) . . . . ?
C46 C45 B1 C51 168.2(2) . . . . ?
C46 C47 C48 C49 0.0(4) . . . . ?
C41 C42 C43 C44 1.8(4) . . . . ?
C19 C24 C23 C22 -0.9(5) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C40 C39 C44 C43 -4.0(4) . . . . ?
C40 C39 B1 C33 -8.1(4) . . . . ?
C40 C39 B1 C45 -130.1(3) . . . . ?
C40 C39 B1 C51 114.2(3) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C51 C56 C55 C54 -0.9(5) . . . . ?
C47 C48 C49 C50 -0.2(5) . . . . ?
C34 C33 C38 C37 -0.1(4) . . . . ?
C34 C33 B1 C45 17.6(4) . . . . ?
C34 C33 B1 C39 -100.8(3) . . . . ?
C34 C33 B1 C51 134.7(3) . . . . ?
C56 C51 B1 C33 -41.5(3) . . . . ?
C56 C51 B1 C45 80.1(3) . . . . ?
C56 C51 B1 C39 -163.3(2) . . . . ?
C56 C55 C54 C53 -1.3(5) . . . . ?
C53 C52 C51 C56 -2.0(4) . . . . ?
C53 C52 C51 B1 166.9(3) . . . . ?
C50 C45 C46 C47 -0.1(4) . . . . ?
C50 C45 B1 C33 111.4(3) . . . . ?
C50 C45 B1 C39 -129.2(3) . . . . ?
C50 C45 B1 C51 -8.2(4) . . . . ?
C18 C19 C24 C23 178.3(3) . . . . ?
C18 C19 C20 C21 -177.5(3) . . . . ?
C35 C36 C37 C38 0.9(5) . . . . ?
C24 C19 C18 N2 -85.0(4) . . . . ?
C24 C19 C20 C21 1.3(5) . . . . ?
C20 C19 C18 N2 93.8(3) . . . . ?
C20 C19 C24 C23 -0.5(5) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C27 C32 C31 C30 1.8(9) . . . . ?
C1 P1 C7 C8 145.0(3) . . . . ?
C1 P1 C4A C6A -61.9(15) . . . . ?
C1 P1 C4A C5A 62.0(8) . . . . ?
C21 C22 C23 C24 1.4(5) . . . . ?
C26 C27 C28 C29 -179.4(4) . . . . ?
C26 C27 C32 C31 178.1(4) . . . . ?
C9 N1 C8 C7 179.9(3) . . . . ?
B1 C33 C38 C37 -176.8(3) . . . . ?
B1 C33 C34 C35 177.2(3) . . . . ?
B1 C45 C46 C47 -176.9(3) . . . . ?
B1 C45 C50 C49 176.6(3) . . . . ?
B1 C39 C44 C43 176.7(3) . . . . ?
B1 C39 C40 C41 -177.7(3) . . . . ?
B1 C51 C56 C55 -167.0(3) . . . . ?
C10 P2 C11 C13 170.5(3) . . . . ?
C10 P2 C11 C12 -47.7(6) . . . . ?
C10 P2 C14B C15B 174.4(12) . . . . ?
C10 P2 C14B C16B 50.4(5) . . . . ?
C28 C27 C26 N3 -58.5(5) . . . . ?
C28 C27 C32 C31 -0.7(6) . . . . ?
C28 C29 C30 C31 0.3(9) . . . . ?
C7 P1 C1 C2 60.5(3) . . . . ?
C7 P1 C1 C3 -169.9(3) . . . . ?
C7 P1 C4A C6A -172.0(14) . . . . ?
C7 P1 C4A C5A -48.0(7) . . . . ?
C8 N1 C9 C10 178.6(3) . . . . ?
C11 P2 C10 C9 -149.5(3) . . . . ?
C11 P2 C14B C15B 62.2(12) . . . . ?
C11 P2 C14B C16B -61.8(5) . . . . ?
C4B P1 C1 C2 -53.6(5) . . . . ?
C4B P1 C1 C3 75.9(5) . . . . ?
C4B P1 C7 C8 -111.7(5) . . . . ?
C32 C27 C26 N3 122.6(4) . . . . ?
C32 C27 C28 C29 -0.5(6) . . . . ?
C32 C31 C30 C29 -1.6(10) . . . . ?
C14A P2 C10 C9 115.8(4) . . . . ?
C14A P2 C11 C13 -75.3(4) . . . . ?
C14A P2 C11 C12 66.5(6) . . . . ?
C4A P1 C1 C2 -50.5(5) . . . . ?
C4A P1 C1 C3 79.0(4) . . . . ?
C4A P1 C7 C8 -95.6(4) . . . . ?
C14B P2 C10 C9 88.6(3) . . . . ?
C14B P2 C11 C13 -77.4(4) . . . . ?
C14B P2 C11 C12 64.3(6) . . . . ?

