# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

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

data_complex1a
_database_code_depnum_ccdc_archive 'CCDC 1568230'
_audit_update_record             
;
2017-08-10 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;
_audit_creation_date             2017-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H45 N4 O P2 Ru, Cl, 2(C H2 Cl2), H2 O'
_chemical_formula_sum            'C51 H51 Cl5 N4 O2 P2 Ru'
_chemical_formula_weight         1092.21
_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'
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'
Cl Cl 0.1484 0.1585 '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                   12.074(3)
_cell_length_b                   22.964(6)
_cell_length_c                   17.711(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.931(5)
_cell_angle_gamma                90
_cell_volume                     4899(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2057
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.43
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.642891
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0618 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.6429.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.1286
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25925
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.454
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5183
_reflns_number_total             9075
_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 v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.950
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0865
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2339
_refine_special_details          ?
_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, All O(H,H) groups
2.a Free rotating group:
 O2(H2A,H2B)
2.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C55(H55A,H55B)
2.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N1(H1), C15(H15), C47(H47), C46(H46), C16(H16), C35(H35), C48(H48),
 C22(H22), C49(H49), C43(H43), C23(H23), C32(H32), C19(H19), C42(H42), C9(H9),
 C17(H17), C51(H51), C37(H37), C26(H26), C10(H10), C45(H45), C18(H18), C31(H31),
  C39(H39), C11(H11), C28(H28), C30(H30), C36(H36), C44(H44), C24(H24),
 C29(H29), C3(H3), C40(H40), C50(H50), C5(H5), C25(H25), C4(H4A)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C1(H1A,H1B,H1C)
;
_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
Ru01 Ru 0.54767(5) 0.84477(3) 0.40373(4) 0.0229(2) Uani 1 1 d . . . . .
P2 P 0.73877(17) 0.85794(8) 0.43855(13) 0.0240(5) Uani 1 1 d . . . . .
P1 P 0.35679(16) 0.83991(9) 0.35955(13) 0.0248(5) Uani 1 1 d . . . . .
Cl04 Cl -0.0534(2) 0.45444(11) 0.62648(17) 0.0538(7) Uani 1 1 d . . . . .
Cl05 Cl 0.0059(3) 0.33274(14) 0.37962(19) 0.0705(9) Uani 1 1 d . . . . .
Cl06 Cl -0.2026(2) 0.34195(13) 0.45131(17) 0.0674(9) Uani 1 1 d . . . . .
Cl07 Cl 0.3623(3) 0.42727(16) 0.3744(3) 0.1039(14) Uani 1 1 d . . . . .
O1 O 0.5171(5) 0.9728(2) 0.4260(3) 0.0320(14) Uani 1 1 d . . . . .
N3 N 0.5149(5) 0.7917(3) 0.5047(4) 0.0289(17) Uani 1 1 d . . . . .
N4 N 0.4794(6) 0.8697(3) 0.5834(4) 0.0302(18) Uani 1 1 d . . . . .
H4 H 0.503737 0.892514 0.548206 0.036 Uiso 1 1 calc R . . . .
N1 N 0.6501(6) 0.7844(3) 0.2551(4) 0.0349(18) Uani 1 1 d . . . . .
H1 H 0.624691 0.819651 0.263097 0.042 Uiso 1 1 calc R . . . .
N2 N 0.5806(5) 0.7568(3) 0.3692(4) 0.0278(17) Uani 1 1 d . . . . .
C20 C 0.2636(6) 0.8530(3) 0.4355(5) 0.0260(19) Uani 1 1 d . . . . .
C15 C 0.1907(6) 0.8123(3) 0.4600(5) 0.028(2) Uani 1 1 d . . . . .
H15 H 0.185235 0.775121 0.436506 0.033 Uiso 1 1 calc R . . . .
C53 C 0.8073(7) 0.9196(3) 0.3949(5) 0.027(2) Uani 1 1 d . . . . .
C47 C 0.9136(6) 0.9359(3) 0.4233(5) 0.028(2) Uani 1 1 d . . . . .
H47 H 0.945630 0.918271 0.468127 0.034 Uiso 1 1 calc R . . . .
C46 C 0.9002(6) 0.7991(4) 0.3589(5) 0.032(2) Uani 1 1 d . . . . .
H46 H 0.908435 0.834586 0.332205 0.038 Uiso 1 1 calc R . . . .
C41 C 0.8268(6) 0.7968(3) 0.4160(5) 0.027(2) Uani 1 1 d . . . . .
C54 C 0.5262(6) 0.9226(4) 0.4210(5) 0.026(2) Uani 1 1 d . . . . .
C16 C 0.1247(7) 0.8255(4) 0.5196(5) 0.033(2) Uani 1 1 d . . . . .
H16 H 0.075335 0.796964 0.536965 0.039 Uiso 1 1 calc R . . . .
C35 C 0.7293(7) 0.9233(3) 0.5694(5) 0.029(2) Uani 1 1 d . . . . .
H35 H 0.679945 0.946672 0.538273 0.035 Uiso 1 1 calc R . . . .
O2 O 0.1307(6) 0.4570(4) 0.5096(5) 0.076(3) Uani 1 1 d . . . . .
H2A H 0.094692 0.466698 0.548507 0.114 Uiso 1 1 d G . . . .
H2B H 0.199383 0.449197 0.524248 0.114 Uiso 1 1 d G . . . .
C48 C 0.9726(7) 0.9778(3) 0.3863(5) 0.030(2) Uani 1 1 d . . . . .
H48 H 1.044674 0.988909 0.406009 0.036 Uiso 1 1 calc R . . . .
C33 C 0.3005(6) 0.7730(3) 0.3157(5) 0.026(2) Uani 1 1 d . . . . .
C22 C 0.1980(7) 0.9104(3) 0.2811(5) 0.029(2) Uani 1 1 d . . . . .
H22 H 0.146755 0.894386 0.313760 0.035 Uiso 1 1 calc R . . . .
C49 C 0.9268(7) 1.0034(4) 0.3209(5) 0.032(2) Uani 1 1 d . . . . .
H49 H 0.968017 1.031472 0.295109 0.039 Uiso 1 1 calc R . . . .
C43 C 0.8729(7) 0.6945(4) 0.4335(6) 0.037(2) Uani 1 1 d . . . . .
H43 H 0.863368 0.658982 0.459734 0.045 Uiso 1 1 calc R . . . .
C23 C 0.1614(8) 0.9490(4) 0.2245(5) 0.034(2) Uani 1 1 d . . . . .
H23 H 0.084553 0.957831 0.217557 0.040 Uiso 1 1 calc R . . . .
C32 C 0.3069(7) 0.7208(3) 0.3583(6) 0.034(2) Uani 1 1 d . . . . .
H32 H 0.345466 0.720132 0.406929 0.041 Uiso 1 1 calc R . . . .
C19 C 0.2684(7) 0.9086(3) 0.4712(5) 0.031(2) Uani 1 1 d . . . . .
H19 H 0.318453 0.937246 0.455156 0.037 Uiso 1 1 calc R . . . .
C42 C 0.8141(7) 0.7426(3) 0.4518(6) 0.035(2) Uani 1 1 d . . . . .
H42 H 0.762906 0.739542 0.489963 0.042 Uiso 1 1 calc R . . . .
C7 C 0.5627(6) 0.7152(4) 0.4213(5) 0.030(2) Uani 1 1 d . . . . .
C27 C 0.3101(6) 0.8952(3) 0.2900(5) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.6254(7) 0.7423(4) 0.3014(5) 0.031(2) Uani 1 1 d . . . . .
C9 C 0.4883(7) 0.6939(4) 0.5453(5) 0.036(2) Uani 1 1 d . . . . .
H9 H 0.493204 0.653275 0.535959 0.043 Uiso 1 1 calc R . . . .
C8 C 0.5199(6) 0.7339(4) 0.4917(5) 0.031(2) Uani 1 1 d . . . . .
C17 C 0.1308(6) 0.8796(4) 0.5534(5) 0.030(2) Uani 1 1 d . . . . .
H17 H 0.086105 0.888381 0.594001 0.036 Uiso 1 1 calc R . . . .
C51 C 0.7618(7) 0.9464(3) 0.3295(5) 0.033(2) Uani 1 1 d . . . . .
H51 H 0.689410 0.935986 0.309779 0.040 Uiso 1 1 calc R . . . .
C37 C 0.8736(7) 0.8573(4) 0.6603(5) 0.032(2) Uani 1 1 d . . . . .
H37 H 0.924371 0.834660 0.691391 0.039 Uiso 1 1 calc R . . . .
C12 C 0.4809(6) 0.8112(4) 0.5719(5) 0.031(2) Uani 1 1 d . . . . .
C26 C 0.3838(7) 0.9219(4) 0.2424(5) 0.030(2) Uani 1 1 d . . . . .
H26 H 0.460768 0.912982 0.247805 0.036 Uiso 1 1 calc R . . . .
C10 C 0.4496(7) 0.7140(4) 0.6127(5) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.425037 0.687116 0.648790 0.047 Uiso 1 1 calc R . . . .
C45 C 0.9611(7) 0.7512(4) 0.3402(6) 0.041(2) Uani 1 1 d . . . . .
H45 H 1.013298 0.754216 0.302645 0.050 Uiso 1 1 calc R . . . .
C18 C 0.2022(6) 0.9210(4) 0.5279(5) 0.033(2) Uani 1 1 d . . . . .
H18 H 0.205006 0.958659 0.550223 0.039 Uiso 1 1 calc R . . . .
C38 C 0.7744(6) 0.8738(3) 0.5393(5) 0.026(2) Uani 1 1 d . . . . .
C31 C 0.2561(7) 0.6700(3) 0.3284(6) 0.035(2) Uani 1 1 d . . . . .
H31 H 0.259386 0.635034 0.356997 0.042 Uiso 1 1 calc R . . . .
C39 C 0.8469(6) 0.8400(3) 0.5865(5) 0.0267(19) Uani 1 1 d . . . . .
H39 H 0.877692 0.805259 0.567791 0.032 Uiso 1 1 calc R . . . .
C11 C 0.4468(6) 0.7728(4) 0.6272(5) 0.031(2) Uani 1 1 d . . . . .
H11 H 0.422367 0.787032 0.673547 0.037 Uiso 1 1 calc R . . . .
C28 C 0.2456(7) 0.7723(4) 0.2444(5) 0.032(2) Uani 1 1 d . . . . .
H28 H 0.240888 0.806893 0.214914 0.038 Uiso 1 1 calc R . . . .
C30 C 0.2009(7) 0.6710(4) 0.2569(6) 0.037(2) Uani 1 1 d . . . . .
H30 H 0.165844 0.636759 0.236862 0.045 Uiso 1 1 calc R . . . .
C36 C 0.8284(7) 0.9063(4) 0.6896(5) 0.034(2) Uani 1 1 d . . . . .
H36 H 0.847079 0.917716 0.740430 0.040 Uiso 1 1 calc R . . . .
C44 C 0.9457(8) 0.6972(4) 0.3773(6) 0.043(3) Uani 1 1 d . . . . .
H44 H 0.985203 0.663537 0.363395 0.052 Uiso 1 1 calc R . . . .
C13 C 0.4400(7) 0.8961(4) 0.6500(5) 0.037(2) Uani 1 1 d . . . . .
H13A H 0.448626 0.938487 0.647047 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.482999 0.881396 0.694895 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.361378 0.886561 0.653470 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.2349(7) 0.9749(4) 0.1777(5) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.209203 1.001608 0.139445 0.042 Uiso 1 1 calc R . . . .
C29 C 0.1972(7) 0.7209(4) 0.2157(5) 0.036(2) Uani 1 1 d . . . . .
H29 H 0.160902 0.720879 0.166355 0.043 Uiso 1 1 calc R . . . .
C3 C 0.6500(8) 0.6834(4) 0.2864(6) 0.043(3) Uani 1 1 d . . . . .
H3 H 0.680530 0.672997 0.240192 0.051 Uiso 1 1 calc R . . . .
C40 C 0.7543(7) 0.9392(4) 0.6431(5) 0.034(2) Uani 1 1 d . . . . .
H40 H 0.720994 0.972979 0.662685 0.041 Uiso 1 1 calc R . . . .
C50 C 0.8214(7) 0.9883(4) 0.2929(6) 0.037(2) Uani 1 1 d . . . . .
H50 H 0.789377 1.006636 0.248488 0.045 Uiso 1 1 calc R . . . .
C5 C 0.5872(8) 0.6557(4) 0.4063(6) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.574471 0.626177 0.442278 0.056 Uiso 1 1 calc R . . . .
C1 C 0.7175(8) 0.7752(4) 0.1912(6) 0.043(2) Uani 1 1 d . . . . .
H1A H 0.677417 0.749998 0.153915 0.065 Uiso 1 1 calc GR . . . .
H1B H 0.787623 0.756634 0.208789 0.065 Uiso 1 1 calc GR . . . .
H1C H 0.732798 0.812746 0.167747 0.065 Uiso 1 1 calc GR . . . .
C25 C 0.3444(8) 0.9611(4) 0.1877(5) 0.036(2) Uani 1 1 d . . . . .
H25 H 0.395342 0.978989 0.156320 0.044 Uiso 1 1 calc R . . . .
C4 C 0.6300(8) 0.6420(4) 0.3376(6) 0.045(3) Uani 1 1 d . . . . .
H4A H 0.645680 0.602488 0.326516 0.054 Uiso 1 1 calc R . . . .
C56 C -0.0736(9) 0.3726(5) 0.4424(6) 0.055(3) Uani 1 1 d . . . . .
H56A H -0.032842 0.374184 0.492853 0.066 Uiso 1 1 calc R . . . .
H56B H -0.083037 0.413012 0.423666 0.066 Uiso 1 1 calc R . . . .
Cl01 Cl 0.4180(5) 0.5442(2) 0.4047(8) 0.328(7) Uani 1 1 d . . . . .
C55 C 0.3219(11) 0.4911(6) 0.4233(10) 0.102(5) Uani 1 1 d . . . . .
H55A H 0.246309 0.503417 0.404799 0.123 Uiso 1 1 calc R . . . .
H55B H 0.322532 0.483555 0.478362 0.123 Uiso 1 1 calc R . . . .
H H 0.571(7) 0.863(4) 0.322(5) 0.05(3) 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
Ru01 P2 2.367(2) . ?
Ru01 P1 2.385(2) . ?
Ru01 N3 2.223(7) . ?
Ru01 N2 2.156(7) . ?
Ru01 C54 1.835(8) . ?
Ru01 H 1.55(8) . ?
P2 C53 1.837(8) . ?
P2 C41 1.823(8) . ?
P2 C38 1.844(9) . ?
P1 C20 1.836(8) . ?
P1 C33 1.832(8) . ?
P1 C27 1.831(9) . ?
Cl05 C56 1.773(11) . ?
Cl06 C56 1.726(11) . ?
Cl07 C55 1.787(15) . ?
O1 C54 1.161(9) . ?
N3 C8 1.349(10) . ?
N3 C12 1.360(11) . ?
N4 H4 0.8800 . ?
N4 C12 1.360(11) . ?
N4 C13 1.437(10) . ?
N1 H1 0.8800 . ?
N1 C2 1.315(11) . ?
N1 C1 1.454(10) . ?
N2 C7 1.355(10) . ?
N2 C2 1.391(10) . ?
C20 C15 1.375(11) . ?
C20 C19 1.425(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(11) . ?
C53 C47 1.398(11) . ?
C53 C51 1.390(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(11) . ?
C46 H46 0.9500 . ?
C46 C41 1.390(11) . ?
C46 C45 1.377(11) . ?
C41 C42 1.408(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(12) . ?
C35 H35 0.9500 . ?
C35 C38 1.382(11) . ?
C35 C40 1.369(12) . ?
O2 H2A 0.8691 . ?
O2 H2B 0.8702 . ?
C48 H48 0.9500 . ?
C48 C49 1.380(12) . ?
C33 C32 1.415(12) . ?
C33 C28 1.386(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(12) . ?
C22 C27 1.397(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.378(12) . ?
C43 H43 0.9500 . ?
C43 C42 1.364(11) . ?
C43 C44 1.375(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(12) . ?
C32 H32 0.9500 . ?
C32 C31 1.405(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.355(11) . ?
C42 H42 0.9500 . ?
C7 C8 1.447(12) . ?
C7 C5 1.428(12) . ?
C27 C26 1.408(11) . ?
C2 C3 1.415(12) . ?
C9 H9 0.9500 . ?
C9 C8 1.393(12) . ?
C9 C10 1.390(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(11) . ?
C51 H51 0.9500 . ?
C51 C50 1.389(12) . ?
C37 H37 0.9500 . ?
C37 C39 1.383(12) . ?
C37 C36 1.368(12) . ?
C12 C11 1.400(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.382(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(12) . ?
C45 H45 0.9500 . ?
C45 C44 1.420(13) . ?
C18 H18 0.9500 . ?
C38 C39 1.402(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.390(13) . ?
C39 H39 0.9500 . ?
C11 H11 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.397(11) . ?
C30 H30 0.9500 . ?
C30 C29 1.358(12) . ?
C36 H36 0.9500 . ?
C36 C40 1.396(12) . ?
C44 H44 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.359(12) . ?
C29 H29 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.347(13) . ?
C40 H40 0.9500 . ?
C50 H50 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.390(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C25 H25 0.9500 . ?
C4 H4A 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Cl01 C55 1.730(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

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
P2 Ru01 P1 173.92(8) . . ?
P2 Ru01 H 89(3) . . ?
P1 Ru01 H 86(3) . . ?
N3 Ru01 P2 94.84(17) . . ?
N3 Ru01 P1 90.99(17) . . ?
N3 Ru01 H 162(3) . . ?
N2 Ru01 P2 89.90(17) . . ?
N2 Ru01 P1 93.20(18) . . ?
N2 Ru01 N3 76.2(3) . . ?
N2 Ru01 H 86(3) . . ?
C54 Ru01 P2 88.7(2) . . ?
C54 Ru01 P1 87.5(2) . . ?
C54 Ru01 N3 111.4(3) . . ?
C54 Ru01 N2 172.4(3) . . ?
C54 Ru01 H 86(3) . . ?
C53 P2 Ru01 116.6(3) . . ?
C53 P2 C38 100.0(4) . . ?
C41 P2 Ru01 114.7(3) . . ?
C41 P2 C53 102.4(4) . . ?
C41 P2 C38 105.3(4) . . ?
C38 P2 Ru01 115.9(3) . . ?
C20 P1 Ru01 112.3(3) . . ?
C33 P1 Ru01 120.0(3) . . ?
C33 P1 C20 102.7(4) . . ?
C27 P1 Ru01 115.7(3) . . ?
C27 P1 C20 101.7(4) . . ?
C27 P1 C33 102.1(4) . . ?
C8 N3 Ru01 112.9(6) . . ?
C8 N3 C12 119.5(7) . . ?
C12 N3 Ru01 127.2(5) . . ?
C12 N4 H4 118.3 . . ?
C12 N4 C13 123.3(7) . . ?
C13 N4 H4 118.3 . . ?
C2 N1 H1 118.6 . . ?
C2 N1 C1 122.7(7) . . ?
C1 N1 H1 118.6 . . ?
C7 N2 Ru01 115.2(6) . . ?
C7 N2 C2 120.6(7) . . ?
C2 N2 Ru01 124.0(6) . . ?
C15 C20 P1 123.9(6) . . ?
C15 C20 C19 118.4(8) . . ?
C19 C20 P1 117.6(6) . . ?
C20 C15 H15 119.9 . . ?
C20 C15 C16 120.1(8) . . ?
C16 C15 H15 119.9 . . ?
C47 C53 P2 119.0(7) . . ?
C51 C53 P2 121.9(6) . . ?
C51 C53 C47 118.8(8) . . ?
C53 C47 H47 119.8 . . ?
C48 C47 C53 120.3(8) . . ?
C48 C47 H47 119.8 . . ?
C41 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C41 121.4(9) . . ?
C46 C41 P2 122.6(6) . . ?
C46 C41 C42 117.2(7) . . ?
C42 C41 P2 119.9(6) . . ?
O1 C54 Ru01 173.9(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(8) . . ?
C17 C16 H16 119.8 . . ?
C38 C35 H35 119.3 . . ?
C40 C35 H35 119.3 . . ?
C40 C35 C38 121.3(8) . . ?
H2A O2 H2B 109.5 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.1(8) . . ?
C49 C48 H48 119.9 . . ?
C32 C33 P1 118.6(7) . . ?
C28 C33 P1 122.4(6) . . ?
C28 C33 C32 118.8(8) . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C27 120.0(8) . . ?
C27 C22 H22 120.0 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.1(8) . . ?
C50 C49 H49 119.9 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.3(9) . . ?
C44 C43 H43 119.9 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(8) . . ?
C24 C23 H23 119.3 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 C33 119.6(9) . . ?
C31 C32 H32 120.2 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.7(8) . . ?
C18 C19 H19 119.7 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.3(9) . . ?
C43 C42 H42 118.9 . . ?
N2 C7 C8 117.5(7) . . ?
N2 C7 C5 120.2(8) . . ?
C5 C7 C8 122.3(8) . . ?
C22 C27 P1 120.1(6) . . ?
C22 C27 C26 118.1(8) . . ?
C26 C27 P1 121.8(6) . . ?
N1 C2 N2 118.7(7) . . ?
N1 C2 C3 121.8(8) . . ?
N2 C2 C3 119.3(8) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.4(8) . . ?
N3 C8 C7 117.5(8) . . ?
N3 C8 C9 120.9(8) . . ?
C9 C8 C7 121.6(8) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(8) . . ?
C18 C17 H17 120.2 . . ?
C53 C51 H51 119.7 . . ?
C50 C51 C53 120.6(8) . . ?
C50 C51 H51 119.7 . . ?
C39 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C39 121.4(9) . . ?
N3 C12 C11 121.7(8) . . ?
N4 C12 N3 117.6(7) . . ?
N4 C12 C11 120.7(8) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.1(8) . . ?
C25 C26 H26 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(8) . . ?
C11 C10 H10 120.0 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.9(9) . . ?
C44 C45 H45 120.1 . . ?
C19 C18 C17 120.7(8) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C35 C38 P2 117.6(7) . . ?
C35 C38 C39 118.1(8) . . ?
C39 C38 P2 124.3(6) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.1(8) . . ?
C30 C31 H31 120.0 . . ?
C37 C39 C38 120.0(8) . . ?
C37 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.4(9) . . ?
C10 C11 H11 120.8 . . ?
C33 C28 H28 119.9 . . ?
C33 C28 C29 120.2(8) . . ?
C29 C28 H28 119.9 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 119.9(8) . . ?
C29 C30 H30 120.0 . . ?
C37 C36 H36 120.7 . . ?
C37 C36 C40 118.6(9) . . ?
C40 C36 H36 120.7 . . ?
C43 C44 C45 119.0(8) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.5(8) . . ?
C25 C24 H24 120.7 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.3(9) . . ?
C30 C29 H29 119.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(9) . . ?
C4 C3 H3 120.0 . . ?
C35 C40 C36 120.5(8) . . ?
C35 C40 H40 119.7 . . ?
C36 C40 H40 119.7 . . ?
C49 C50 C51 120.1(9) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C7 C5 H5 120.9 . . ?
C4 C5 C7 118.2(9) . . ?
C4 C5 H5 120.9 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C25 H25 119.1 . . ?
C24 C25 C26 121.9(9) . . ?
C24 C25 H25 119.1 . . ?
C3 C4 C5 121.6(9) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
Cl05 C56 H56A 109.2 . . ?
Cl05 C56 H56B 109.2 . . ?
Cl06 C56 Cl05 112.2(6) . . ?
Cl06 C56 H56A 109.2 . . ?
Cl06 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
Cl07 C55 H55A 110.5 . . ?
Cl07 C55 H55B 110.5 . . ?
Cl01 C55 Cl07 106.1(8) . . ?
Cl01 C55 H55A 110.5 . . ?
Cl01 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?

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
Ru01 P2 C53 C47 168.4(5) . . . . ?
Ru01 P2 C53 C51 -18.6(8) . . . . ?
Ru01 P2 C41 C46 109.0(7) . . . . ?
Ru01 P2 C41 C42 -64.6(8) . . . . ?
Ru01 P2 C38 C35 -59.9(7) . . . . ?
Ru01 P2 C38 C39 122.2(6) . . . . ?
Ru01 P1 C20 C15 -116.4(7) . . . . ?
Ru01 P1 C20 C19 63.0(7) . . . . ?
Ru01 P1 C33 C32 58.9(7) . . . . ?
Ru01 P1 C33 C28 -125.3(6) . . . . ?
Ru01 P1 C27 C22 -156.6(6) . . . . ?
Ru01 P1 C27 C26 25.9(8) . . . . ?
Ru01 N3 C8 C7 10.1(9) . . . . ?
Ru01 N3 C8 C9 -172.0(6) . . . . ?
Ru01 N3 C12 N4 -8.9(11) . . . . ?
Ru01 N3 C12 C11 170.1(6) . . . . ?
Ru01 N2 C7 C8 2.4(9) . . . . ?
Ru01 N2 C7 C5 -176.7(6) . . . . ?
Ru01 N2 C2 N1 0.3(11) . . . . ?
Ru01 N2 C2 C3 176.2(6) . . . . ?
P2 C53 C47 C48 172.6(6) . . . . ?
P2 C53 C51 C50 -172.5(6) . . . . ?
P2 C41 C42 C43 175.8(7) . . . . ?
P2 C38 C39 C37 176.2(6) . . . . ?
P1 C20 C15 C16 178.4(6) . . . . ?
P1 C20 C19 C18 -179.7(7) . . . . ?
P1 C33 C32 C31 174.7(6) . . . . ?
P1 C33 C28 C29 -175.4(6) . . . . ?
P1 C27 C26 C25 176.4(7) . . . . ?
N3 C12 C11 C10 0.8(12) . . . . ?
N4 C12 C11 C10 179.8(8) . . . . ?
N1 C2 C3 C4 175.6(9) . . . . ?
N2 C7 C8 N3 -8.7(11) . . . . ?
N2 C7 C8 C9 173.4(8) . . . . ?
N2 C7 C5 C4 0.4(13) . . . . ?
N2 C2 C3 C4 -0.1(14) . . . . ?
C20 P1 C33 C32 -66.4(7) . . . . ?
C20 P1 C33 C28 109.4(7) . . . . ?
C20 P1 C27 C22 -34.6(7) . . . . ?
C20 P1 C27 C26 147.9(7) . . . . ?
C20 C15 C16 C17 1.0(13) . . . . ?
C20 C19 C18 C17 1.6(13) . . . . ?
C15 C20 C19 C18 -0.3(13) . . . . ?
C15 C16 C17 C18 0.3(13) . . . . ?
C53 P2 C41 C46 -18.3(8) . . . . ?
C53 P2 C41 C42 168.1(7) . . . . ?
C53 P2 C38 C35 66.3(7) . . . . ?
C53 P2 C38 C39 -111.5(7) . . . . ?
C53 C47 C48 C49 -0.3(12) . . . . ?
C53 C51 C50 C49 0.5(13) . . . . ?
C47 C53 C51 C50 0.5(12) . . . . ?
C47 C48 C49 C50 1.3(12) . . . . ?
C46 C41 C42 C43 1.8(13) . . . . ?
C46 C45 C44 C43 -2.5(14) . . . . ?
C41 P2 C53 C47 -65.6(7) . . . . ?
C41 P2 C53 C51 107.4(7) . . . . ?
C41 P2 C38 C35 172.3(6) . . . . ?
C41 P2 C38 C39 -5.6(8) . . . . ?
C41 C46 C45 C44 2.9(14) . . . . ?
C16 C17 C18 C19 -1.6(13) . . . . ?
C35 C38 C39 C37 -1.6(11) . . . . ?
C48 C49 C50 C51 -1.4(13) . . . . ?
C33 P1 C20 C15 13.8(8) . . . . ?
C33 P1 C20 C19 -166.7(7) . . . . ?
C33 P1 C27 C22 71.2(7) . . . . ?
C33 P1 C27 C26 -106.3(7) . . . . ?
C33 C32 C31 C30 0.8(12) . . . . ?
C33 C28 C29 C30 1.1(13) . . . . ?
C22 C23 C24 C25 0.8(13) . . . . ?
C22 C27 C26 C25 -1.2(12) . . . . ?
C23 C22 C27 P1 -175.0(6) . . . . ?
C23 C22 C27 C26 2.6(12) . . . . ?
C23 C24 C25 C26 0.7(13) . . . . ?
C32 C33 C28 C29 0.4(12) . . . . ?
C32 C31 C30 C29 0.7(13) . . . . ?
C19 C20 C15 C16 -1.1(12) . . . . ?
C42 C43 C44 C45 1.8(14) . . . . ?
C7 N2 C2 N1 -174.5(8) . . . . ?
C7 N2 C2 C3 1.4(12) . . . . ?
C7 C5 C4 C3 0.9(15) . . . . ?
C27 P1 C20 C15 119.3(8) . . . . ?
C27 P1 C20 C19 -61.3(7) . . . . ?
C27 P1 C33 C32 -171.5(6) . . . . ?
C27 P1 C33 C28 4.3(8) . . . . ?
C27 C22 C23 C24 -2.5(13) . . . . ?
C27 C26 C25 C24 -0.5(14) . . . . ?
C2 N2 C7 C8 177.7(7) . . . . ?
C2 N2 C7 C5 -1.5(12) . . . . ?
C2 C3 C4 C5 -1.1(15) . . . . ?
C9 C10 C11 C12 1.6(13) . . . . ?
C8 N3 C12 N4 178.6(7) . . . . ?
C8 N3 C12 C11 -2.4(12) . . . . ?
C8 C7 C5 C4 -178.8(8) . . . . ?
C8 C9 C10 C11 -2.5(13) . . . . ?
C51 C53 C47 C48 -0.6(12) . . . . ?
C37 C36 C40 C35 -1.3(12) . . . . ?
C12 N3 C8 C7 -176.5(7) . . . . ?
C12 N3 C8 C9 1.4(12) . . . . ?
C10 C9 C8 N3 1.0(13) . . . . ?
C10 C9 C8 C7 178.8(8) . . . . ?
C45 C46 C41 P2 -176.3(7) . . . . ?
C45 C46 C41 C42 -2.5(13) . . . . ?
C38 P2 C53 C47 42.7(7) . . . . ?
C38 P2 C53 C51 -144.4(7) . . . . ?
C38 P2 C41 C46 -122.5(7) . . . . ?
C38 P2 C41 C42 63.9(8) . . . . ?
C38 C35 C40 C36 1.4(13) . . . . ?
C31 C30 C29 C28 -1.6(13) . . . . ?
C39 C37 C36 C40 -0.3(12) . . . . ?
C28 C33 C32 C31 -1.3(12) . . . . ?
C36 C37 C39 C38 1.7(12) . . . . ?
C44 C43 C42 C41 -1.5(14) . . . . ?
C13 N4 C12 N3 176.7(7) . . . . ?
C13 N4 C12 C11 -2.3(13) . . . . ?
C40 C35 C38 P2 -177.9(6) . . . . ?
C40 C35 C38 C39 0.1(12) . . . . ?
C5 C7 C8 N3 170.5(8) . . . . ?
C5 C7 C8 C9 -7.4(13) . . . . ?
C1 N1 C2 N2 166.9(8) . . . . ?
C1 N1 C2 C3 -8.8(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex1c
_database_code_depnum_ccdc_archive 'CCDC 1568232'
_audit_update_record             
;
2017-08-10 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;
_audit_creation_date             2017-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H28 Cl N4 Ru, F6 P'
_chemical_formula_sum            'C22 H28 Cl F6 N4 P Ru'
_chemical_formula_weight         629.97
_chemical_absolute_configuration ?
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   24.447(6)
_cell_length_b                   12.950(3)
_cell_length_c                   7.9000(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2501.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4122
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0414 after correction.
The Ratio of minimum to maximum transmission is 0.8682.
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    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12684
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         4.154
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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         0.794
_reflns_Friedel_fraction_full    0.924
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                3906
_reflns_number_total             4256
_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, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 1550 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.040
_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)+(0.0488P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), N4(H4), C8(H8), C15(H15), C20(H20), C18(H18), C4(H4A),
 C19(H19), C13(H13), C5(H5), C14(H14)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C),
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ru Ru 0.94556(2) 0.21094(3) 0.67726(8) 0.01469(15) Uani 1 1 d . . . . .
Cl Cl 0.96426(7) 0.18034(13) 0.3835(2) 0.0220(4) Uani 1 1 d . . . . .
P1 P 0.84458(7) -0.19544(12) 0.6319(2) 0.0242(5) Uani 1 1 d . . . . .
F6 F 0.87129(14) -0.0967(3) 0.5398(5) 0.0304(9) Uani 1 1 d . . . . .
F3 F 0.81753(17) -0.2936(3) 0.7241(5) 0.0351(12) Uani 1 1 d . . . . .
F5 F 0.8192(2) -0.1212(3) 0.7726(7) 0.0563(15) Uani 1 1 d . . . . .
F1 F 0.87075(18) -0.2701(3) 0.4919(6) 0.0412(11) Uani 1 1 d . . . . .
F4 F 0.79117(16) -0.1828(3) 0.5199(7) 0.0531(14) Uani 1 1 d . . . . .
N1 N 1.0637(2) 0.3252(5) 0.6032(8) 0.0257(13) Uani 1 1 d . . . . .
H1 H 1.053238 0.261847 0.579070 0.031 Uiso 1 1 calc R . . . .
C7 C 0.9541(3) 0.2191(5) 0.9532(9) 0.0195(17) Uani 1 1 d . . . . .
H7 H 0.953086 0.277087 1.026777 0.023 Uiso 1 1 calc R . . . .
N3 N 0.8741(2) 0.2899(4) 0.5969(7) 0.0216(12) Uani 1 1 d . . . . .
N2 N 0.9721(2) 0.3630(4) 0.6421(6) 0.0230(13) Uani 1 1 d . . . . .
N4 N 0.8243(2) 0.1421(4) 0.5276(8) 0.0308(15) Uani 1 1 d . . . . .
H4 H 0.855259 0.107416 0.530562 0.037 Uiso 1 1 calc R . . . .
C8 C 1.0047(2) 0.1863(4) 0.8827(8) 0.0179(13) Uani 1 1 d . . . . .
H8 H 1.037088 0.222813 0.911545 0.021 Uiso 1 1 calc R . . . .
C10 C 1.0609(2) 0.0697(4) 0.6870(14) 0.0259(14) Uani 1 1 d . . . . .
H10A H 1.055538 0.067669 0.564163 0.039 Uiso 1 1 calc GR . . . .
H10B H 1.071657 0.001029 0.727304 0.039 Uiso 1 1 calc GR . . . .
H10C H 1.089764 0.119528 0.714471 0.039 Uiso 1 1 calc GR . . . .
C2 C 0.8493(3) 0.1994(5) 0.9796(10) 0.0280(17) Uani 1 1 d . . . . .
H2 H 0.824233 0.200954 0.879686 0.034 Uiso 1 1 calc R . . . .
C21 C 0.8267(3) 0.2436(6) 0.5450(8) 0.0236(15) Uani 1 1 d . . . . .
C6 C 0.9057(3) 0.1659(5) 0.9141(8) 0.0211(14) Uani 1 1 d . . . . .
C15 C 0.9422(3) 0.5365(5) 0.6902(13) 0.0312(16) Uani 1 1 d . . . . .
H15 H 0.913458 0.585619 0.696880 0.037 Uiso 1 1 calc R . . . .
F2 F 0.89861(18) -0.2085(3) 0.7426(6) 0.0471(13) Uani 1 1 d . . . . .
C9 C 1.0085(2) 0.1017(5) 0.7718(8) 0.0192(14) Uani 1 1 d . . . . .
C12 C 1.0253(3) 0.3942(5) 0.6436(8) 0.0261(16) Uani 1 1 d . . . . .
C3 C 0.8271(3) 0.1192(6) 1.0998(11) 0.042(2) Uani 1 1 d . . . . .
H3A H 0.827796 0.051363 1.045016 0.063 Uiso 1 1 calc GR . . . .
H3B H 0.789399 0.136840 1.130372 0.063 Uiso 1 1 calc GR . . . .
H3C H 0.849733 0.117393 1.202218 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.7803(3) 0.3075(6) 0.5115(11) 0.038(2) Uani 1 1 d . . . . .
H20 H 0.746652 0.277422 0.477322 0.046 Uiso 1 1 calc R . . . .
C1 C 0.8486(3) 0.3071(5) 1.0565(10) 0.0320(19) Uani 1 1 d . . . . .
H1A H 0.870386 0.307527 1.160559 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.810796 0.326702 1.082815 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.864049 0.356495 0.975604 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.8323(3) 0.4568(6) 0.5755(11) 0.042(2) Uani 1 1 d . . . . .
H18 H 0.834954 0.529805 0.584832 0.050 Uiso 1 1 calc R . . . .
C4 C 0.9592(2) 0.0456(5) 0.7373(8) 0.0204(14) Uani 1 1 d . . . . .
H4A H 0.960443 -0.013330 0.665770 0.024 Uiso 1 1 calc R . . . .
C19 C 0.7846(3) 0.4100(6) 0.5287(12) 0.047(2) Uani 1 1 d . . . . .
H19 H 0.753338 0.451645 0.507552 0.056 Uiso 1 1 calc R . . . .
C13 C 1.0381(3) 0.4973(5) 0.6925(11) 0.0318(16) Uani 1 1 d . . . . .
H13 H 1.074951 0.518693 0.706886 0.038 Uiso 1 1 calc R . . . .
C11 C 1.1219(3) 0.3484(6) 0.5967(10) 0.0373(18) Uani 1 1 d . . . . .
H11A H 1.128262 0.405435 0.517560 0.056 Uiso 1 1 calc GR . . . .
H11B H 1.142005 0.287229 0.558574 0.056 Uiso 1 1 calc GR . . . .
H11C H 1.134660 0.368306 0.709758 0.056 Uiso 1 1 calc GR . . . .
C5 C 0.9096(3) 0.0764(5) 0.8074(8) 0.0223(14) Uani 1 1 d . . . . .
H5 H 0.877591 0.037345 0.784072 0.027 Uiso 1 1 calc R . . . .
C17 C 0.8770(3) 0.3933(5) 0.6090(9) 0.0286(16) Uani 1 1 d . . . . .
C16 C 0.9315(3) 0.4354(5) 0.6522(10) 0.0304(17) Uani 1 1 d . . . . .
C22 C 0.7731(3) 0.0831(6) 0.5035(11) 0.0371(19) Uani 1 1 d . . . . .
H22A H 0.756210 0.102989 0.395867 0.056 Uiso 1 1 calc GR . . . .
H22B H 0.747893 0.098197 0.596645 0.056 Uiso 1 1 calc GR . . . .
H22C H 0.781367 0.009058 0.502014 0.056 Uiso 1 1 calc GR . . . .
C14 C 0.9954(3) 0.5652(5) 0.7183(9) 0.0356(19) Uani 1 1 d . . . . .
H14 H 1.003058 0.633273 0.756443 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru Cl 2.3984(19) . ?
Ru C7 2.192(7) . ?
Ru N3 2.121(5) . ?
Ru N2 2.092(5) . ?
Ru C8 2.197(6) . ?
Ru C6 2.189(6) . ?
Ru C9 2.220(6) . ?
Ru C4 2.218(6) . ?
Ru C5 2.205(6) . ?
P1 F6 1.609(4) . ?
P1 F3 1.608(4) . ?
P1 F5 1.595(4) . ?
P1 F1 1.602(4) . ?
P1 F4 1.586(5) . ?
P1 F2 1.593(5) . ?
N1 C12 1.336(8) . ?
N1 C11 1.455(8) . ?
C7 C8 1.421(9) . ?
C7 C6 1.404(9) . ?
N3 C21 1.369(8) . ?
N3 C17 1.345(8) . ?
N2 C12 1.361(8) . ?
N2 C16 1.369(8) . ?
N4 C21 1.323(9) . ?
N4 C22 1.478(8) . ?
C8 C9 1.407(9) . ?
C10 C9 1.504(9) . ?
C2 C6 1.535(9) . ?
C2 C3 1.508(10) . ?
C2 C1 1.521(8) . ?
C21 C20 1.427(9) . ?
C6 C5 1.437(9) . ?
C15 C16 1.368(9) . ?
C15 C14 1.371(10) . ?
C9 C4 1.432(8) . ?
C12 C13 1.425(9) . ?
C20 C19 1.338(11) . ?
C18 C19 1.366(11) . ?
C18 C17 1.392(9) . ?
C4 C5 1.392(9) . ?
C13 C14 1.379(10) . ?
C17 C16 1.481(9) . ?

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
C7 Ru Cl 162.15(18) . . ?
C7 Ru C8 37.8(2) . . ?
C7 Ru C9 68.3(2) . . ?
C7 Ru C4 79.6(2) . . ?
C7 Ru C5 67.2(2) . . ?
N3 Ru Cl 86.96(17) . . ?
N3 Ru C7 110.7(2) . . ?
N3 Ru C8 146.4(2) . . ?
N3 Ru C6 91.0(2) . . ?
N3 Ru C9 168.2(2) . . ?
N3 Ru C4 130.8(2) . . ?
N3 Ru C5 101.1(2) . . ?
N2 Ru Cl 88.16(14) . . ?
N2 Ru C7 93.3(2) . . ?
N2 Ru N3 76.3(2) . . ?
N2 Ru C8 91.7(2) . . ?
N2 Ru C6 120.2(2) . . ?
N2 Ru C9 115.4(2) . . ?
N2 Ru C4 152.9(2) . . ?
N2 Ru C5 158.3(2) . . ?
C8 Ru Cl 124.43(17) . . ?
C8 Ru C9 37.1(2) . . ?
C8 Ru C4 66.6(2) . . ?
C8 Ru C5 78.6(2) . . ?
C6 Ru Cl 150.24(17) . . ?
C6 Ru C7 37.4(2) . . ?
C6 Ru C8 67.8(2) . . ?
C6 Ru C9 81.4(2) . . ?
C6 Ru C4 68.1(2) . . ?
C6 Ru C5 38.2(2) . . ?
C9 Ru Cl 95.05(17) . . ?
C4 Ru Cl 91.07(17) . . ?
C4 Ru C9 37.7(2) . . ?
C5 Ru Cl 113.36(18) . . ?
C5 Ru C9 67.4(2) . . ?
C5 Ru C4 36.7(2) . . ?
F3 P1 F6 179.6(2) . . ?
F5 P1 F6 89.7(2) . . ?
F5 P1 F3 90.1(2) . . ?
F5 P1 F1 179.3(3) . . ?
F1 P1 F6 90.3(2) . . ?
F1 P1 F3 90.0(2) . . ?
F4 P1 F6 90.0(2) . . ?
F4 P1 F3 89.7(2) . . ?
F4 P1 F5 90.4(3) . . ?
F4 P1 F1 90.3(3) . . ?
F4 P1 F2 179.4(3) . . ?
F2 P1 F6 89.8(2) . . ?
F2 P1 F3 90.5(2) . . ?
F2 P1 F5 90.2(3) . . ?
F2 P1 F1 89.1(3) . . ?
C12 N1 C11 123.9(6) . . ?
C8 C7 Ru 71.3(4) . . ?
C6 C7 Ru 71.2(4) . . ?
C6 C7 C8 120.1(6) . . ?
C21 N3 Ru 125.2(4) . . ?
C17 N3 Ru 114.6(4) . . ?
C17 N3 C21 120.0(6) . . ?
C12 N2 Ru 125.1(4) . . ?
C12 N2 C16 119.3(5) . . ?
C16 N2 Ru 114.3(4) . . ?
C21 N4 C22 124.3(6) . . ?
C7 C8 Ru 70.9(4) . . ?
C9 C8 Ru 72.3(4) . . ?
C9 C8 C7 122.3(6) . . ?
C3 C2 C6 109.9(6) . . ?
C3 C2 C1 112.1(6) . . ?
C1 C2 C6 113.9(6) . . ?
N3 C21 C20 118.3(6) . . ?
N4 C21 N3 120.2(6) . . ?
N4 C21 C20 121.5(6) . . ?
C7 C6 Ru 71.4(4) . . ?
C7 C6 C2 123.0(6) . . ?
C7 C6 C5 117.9(6) . . ?
C2 C6 Ru 127.8(5) . . ?
C5 C6 Ru 71.5(4) . . ?
C5 C6 C2 119.1(6) . . ?
C16 C15 C14 118.5(6) . . ?
C8 C9 Ru 70.6(3) . . ?
C8 C9 C10 123.2(5) . . ?
C8 C9 C4 117.3(6) . . ?
C10 C9 Ru 128.1(5) . . ?
C4 C9 Ru 71.1(3) . . ?
C4 C9 C10 119.5(6) . . ?
N1 C12 N2 118.1(5) . . ?
N1 C12 C13 122.5(6) . . ?
N2 C12 C13 119.3(6) . . ?
C19 C20 C21 119.6(7) . . ?
C19 C18 C17 117.3(7) . . ?
C9 C4 Ru 71.2(3) . . ?
C5 C4 Ru 71.2(4) . . ?
C5 C4 C9 120.8(6) . . ?
C20 C19 C18 122.3(7) . . ?
C14 C13 C12 118.2(6) . . ?
C6 C5 Ru 70.3(4) . . ?
C4 C5 Ru 72.2(4) . . ?
C4 C5 C6 121.5(6) . . ?
N3 C17 C18 122.3(6) . . ?
N3 C17 C16 115.4(6) . . ?
C18 C17 C16 122.2(6) . . ?
N2 C16 C17 112.8(5) . . ?
C15 C16 N2 121.9(6) . . ?
C15 C16 C17 125.1(6) . . ?
C15 C14 C13 121.3(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex1b
_database_code_depnum_ccdc_archive 'CCDC 1568231'
_audit_update_record             
;
2017-08-10 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;
_audit_creation_date             2017-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H44 Cl2 N4 P2 Ru'
_chemical_formula_sum            'C48 H44 Cl2 N4 P2 Ru'
_chemical_formula_weight         910.78
_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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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      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                   9.679(3)
_cell_length_b                   19.168(6)
_cell_length_c                   21.719(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.489(6)
_cell_angle_gamma                90
_cell_volume                     4028(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1825
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.43
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0643 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.9110.
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    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21149
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.112
_diffrn_reflns_theta_max         25.112
_diffrn_reflns_theta_min         1.417
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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                4185
_reflns_number_total             7149
_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, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.027
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      0.952
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N1(H1), C50(H50), C46(H46), C49(H49), C30(H30), C24(H24), C32(H32),
 C43(H43), C14(H14), C41(H41), C18(H18), C47(H47), C27(H27), C40(H40), C35(H35),
  C26(H26), C42(H42), C23(H23), C22(H22), C16(H16), C20(H20), C17(H17),
 C33(H33), C39(H39), C28(H28), C29(H29), C10(H10), C21(H21), C5(H5), C34(H34),
 C36(H36), C48(H48), C15(H15), C3(H3), C9(H9), C4(H4A), C8(H8)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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
Ru01 Ru 0.61463(5) 0.63999(3) 0.70796(2) 0.02341(19) Uani 1 1 d . . . . .
P1 P 0.63218(17) 0.61134(10) 0.81508(8) 0.0255(4) Uani 1 1 d . . . . .
P2 P 0.59211(17) 0.67612(9) 0.60354(8) 0.0252(4) Uani 1 1 d . . . . .
Cl1 Cl 0.43320(17) 0.55124(9) 0.68927(8) 0.0354(4) Uani 1 1 d . . . . .
Cl2 Cl 0.41067(18) 0.71144(10) 0.73304(9) 0.0376(5) Uani 1 1 d . . . . .
N3 N 0.7775(5) 0.7134(3) 0.7205(3) 0.0297(14) Uani 1 1 d . . . . .
N2 N 0.7953(6) 0.5783(3) 0.6909(2) 0.0314(14) Uani 1 1 d . . . . .
N4 N 0.6429(7) 0.8093(3) 0.7471(3) 0.0413(16) Uani 1 1 d . . . . .
H4 H 0.569972 0.781931 0.744669 0.050 Uiso 1 1 calc R . . . .
N1 N 0.6900(6) 0.4786(3) 0.6532(3) 0.0395(15) Uani 1 1 d . . . . .
H1 H 0.610747 0.500891 0.655278 0.047 Uiso 1 1 calc R . . . .
C45 C 0.6698(6) 0.7613(4) 0.5862(3) 0.0281(16) Uani 1 1 d . . . . .
C50 C 0.5965(7) 0.8211(4) 0.6061(3) 0.0333(17) Uani 1 1 d . . . . .
H50 H 0.513328 0.815409 0.627831 0.040 Uiso 1 1 calc R . . . .
C13 C 0.7314(7) 0.6793(4) 0.8547(3) 0.0294(16) Uani 1 1 d . . . . .
C44 C 0.4202(7) 0.6914(3) 0.5669(3) 0.0301(16) Uani 1 1 d . . . . .
C46 C 0.7906(7) 0.7726(4) 0.5539(3) 0.0343(17) Uani 1 1 d . . . . .
H46 H 0.840757 0.733423 0.539681 0.041 Uiso 1 1 calc R . . . .
C19 C 0.7163(7) 0.5297(4) 0.8378(3) 0.0307(16) Uani 1 1 d . . . . .
C6 C 0.9065(7) 0.6871(4) 0.7141(3) 0.0372(19) Uani 1 1 d . . . . .
C49 C 0.6444(7) 0.8868(4) 0.5943(3) 0.0357(17) Uani 1 1 d . . . . .
H49 H 0.594630 0.926422 0.607808 0.043 Uiso 1 1 calc R . . . .
C30 C 0.3488(7) 0.5927(4) 0.8362(3) 0.0358(18) Uani 1 1 d . . . . .
H30 H 0.337986 0.593559 0.792600 0.043 Uiso 1 1 calc R . . . .
C24 C 0.6684(7) 0.4698(4) 0.8081(3) 0.0338(17) Uani 1 1 d . . . . .
H24 H 0.605508 0.473791 0.773998 0.041 Uiso 1 1 calc R . . . .
C7 C 0.9163(7) 0.6128(5) 0.7032(3) 0.0389(19) Uani 1 1 d . . . . .
C32 C 0.8126(7) 0.6059(4) 0.5504(3) 0.0331(17) Uani 1 1 d . . . . .
H32 H 0.868073 0.628643 0.581078 0.040 Uiso 1 1 calc R . . . .
C25 C 0.4788(7) 0.6027(3) 0.8624(3) 0.0278(16) Uani 1 1 d . . . . .
C43 C 0.2997(7) 0.6712(4) 0.5928(3) 0.0353(18) Uani 1 1 d . . . . .
H43 H 0.302356 0.646842 0.630856 0.042 Uiso 1 1 calc R . . . .
C37 C 0.6708(7) 0.6167(4) 0.5485(3) 0.0289(16) Uani 1 1 d . . . . .
C14 C 0.8759(7) 0.6790(4) 0.8540(3) 0.0344(17) Uani 1 1 d . . . . .
H14 H 0.922939 0.639322 0.838701 0.041 Uiso 1 1 calc R . . . .
C41 C 0.1678(8) 0.7190(4) 0.5090(4) 0.043(2) Uani 1 1 d . . . . .
H41 H 0.080873 0.729371 0.489844 0.051 Uiso 1 1 calc R . . . .
C18 C 0.6637(7) 0.7365(4) 0.8789(3) 0.0352(17) Uani 1 1 d . . . . .
H18 H 0.565746 0.736872 0.880762 0.042 Uiso 1 1 calc R . . . .
C11 C 0.8039(7) 0.5114(4) 0.6725(3) 0.0363(18) Uani 1 1 d . . . . .
C47 C 0.8398(7) 0.8387(4) 0.5417(4) 0.0374(18) Uani 1 1 d . . . . .
H47 H 0.922323 0.845113 0.519637 0.045 Uiso 1 1 calc R . . . .
C27 C 0.3790(8) 0.5900(4) 0.9623(3) 0.0392(18) Uani 1 1 d . . . . .
H27 H 0.390218 0.588852 1.005856 0.047 Uiso 1 1 calc R . . . .
C40 C 0.2897(7) 0.7382(4) 0.4802(3) 0.0408(19) Uani 1 1 d . . . . .
H40 H 0.286199 0.759546 0.440726 0.049 Uiso 1 1 calc R . . . .
C2 C 0.7656(8) 0.7830(4) 0.7336(3) 0.0390(19) Uani 1 1 d . . . . .
C35 C 0.5912(8) 0.5800(4) 0.5050(3) 0.0357(18) Uani 1 1 d . . . . .
H35 H 0.493568 0.585248 0.503461 0.043 Uiso 1 1 calc R . . . .
C26 C 0.4913(7) 0.5999(4) 0.9262(3) 0.0341(17) Uani 1 1 d . . . . .
H26 H 0.580138 0.605032 0.945262 0.041 Uiso 1 1 calc R . . . .
C42 C 0.1727(7) 0.6859(4) 0.5640(4) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.089427 0.672538 0.582988 0.051 Uiso 1 1 calc R . . . .
C23 C 0.7111(7) 0.4047(4) 0.8277(3) 0.0390(18) Uani 1 1 d . . . . .
H23 H 0.675562 0.364425 0.807336 0.047 Uiso 1 1 calc R . . . .
C22 C 0.8039(8) 0.3968(4) 0.8762(4) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.831509 0.351714 0.889764 0.053 Uiso 1 1 calc R . . . .
C16 C 0.8824(9) 0.7934(4) 0.8982(3) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.933221 0.832933 0.912345 0.055 Uiso 1 1 calc R . . . .
C20 C 0.8108(7) 0.5218(4) 0.8885(3) 0.0399(19) Uani 1 1 d . . . . .
H20 H 0.842219 0.561550 0.910855 0.048 Uiso 1 1 calc R . . . .
C17 C 0.7402(8) 0.7934(4) 0.9006(3) 0.0412(19) Uani 1 1 d . . . . .
H17 H 0.693978 0.832604 0.917082 0.049 Uiso 1 1 calc R . . . .
C33 C 0.8734(8) 0.5632(4) 0.5089(4) 0.044(2) Uani 1 1 d . . . . .
H33 H 0.971038 0.557944 0.509507 0.052 Uiso 1 1 calc R . . . .
C39 C 0.4141(7) 0.7258(4) 0.5095(3) 0.0359(18) Uani 1 1 d . . . . .
H39 H 0.497108 0.740467 0.491045 0.043 Uiso 1 1 calc R . . . .
C28 C 0.2481(8) 0.5816(4) 0.9349(4) 0.045(2) Uani 1 1 d . . . . .
H28 H 0.169579 0.576017 0.959841 0.053 Uiso 1 1 calc R . . . .
C29 C 0.2328(7) 0.5813(4) 0.8717(4) 0.0420(19) Uani 1 1 d . . . . .
H29 H 0.144800 0.573478 0.852596 0.050 Uiso 1 1 calc R . . . .
C10 C 0.9345(8) 0.4758(4) 0.6733(3) 0.045(2) Uani 1 1 d . . . . .
H10 H 0.940082 0.428067 0.661974 0.054 Uiso 1 1 calc R . . . .
C21 C 0.8567(8) 0.4567(4) 0.9050(4) 0.046(2) Uani 1 1 d . . . . .
H21 H 0.925700 0.452107 0.936641 0.055 Uiso 1 1 calc R . . . .
C5 C 1.0230(8) 0.7301(5) 0.7161(4) 0.052(2) Uani 1 1 d . . . . .
H5 H 1.112377 0.711117 0.710100 0.063 Uiso 1 1 calc R . . . .
C34 C 0.6557(9) 0.5352(4) 0.4634(4) 0.048(2) Uani 1 1 d . . . . .
H34 H 0.601332 0.510435 0.433654 0.057 Uiso 1 1 calc R . . . .
C36 C 0.7922(9) 0.5271(4) 0.4654(4) 0.048(2) Uani 1 1 d . . . . .
H36 H 0.834751 0.496668 0.437049 0.058 Uiso 1 1 calc R . . . .
C48 C 0.7662(8) 0.8953(4) 0.5625(3) 0.043(2) Uani 1 1 d . . . . .
H48 H 0.799343 0.941051 0.554954 0.052 Uiso 1 1 calc R . . . .
C15 C 0.9513(8) 0.7363(5) 0.8754(4) 0.047(2) Uani 1 1 d . . . . .
H15 H 1.049363 0.736128 0.874360 0.056 Uiso 1 1 calc R . . . .
C3 C 0.8824(9) 0.8271(5) 0.7347(3) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.871922 0.875868 0.741095 0.058 Uiso 1 1 calc R . . . .
C9 C 1.0493(9) 0.5118(5) 0.6905(4) 0.056(2) Uani 1 1 d . . . . .
H9 H 1.135634 0.488266 0.693499 0.067 Uiso 1 1 calc R . . . .
C4 C 1.0064(10) 0.8003(5) 0.7268(3) 0.054(2) Uani 1 1 d . . . . .
H4A H 1.085155 0.829903 0.728497 0.064 Uiso 1 1 calc R . . . .
C8 C 1.0432(8) 0.5807(5) 0.7034(3) 0.049(2) Uani 1 1 d . . . . .
H8 H 1.125177 0.606361 0.712486 0.059 Uiso 1 1 calc R . . . .
C12 C 0.6890(10) 0.4080(4) 0.6287(4) 0.063(3) Uani 1 1 d . . . . .
H12A H 0.752532 0.405084 0.594358 0.094 Uiso 1 1 calc GR . . . .
H12B H 0.595310 0.396110 0.614012 0.094 Uiso 1 1 calc GR . . . .
H12C H 0.718405 0.375324 0.661106 0.094 Uiso 1 1 calc GR . . . .
C1 C 0.6246(9) 0.8808(4) 0.7654(4) 0.059(3) Uani 1 1 d . . . . .
H1A H 0.654599 0.911739 0.732369 0.089 Uiso 1 1 calc GR . . . .
H1B H 0.679933 0.890035 0.802911 0.089 Uiso 1 1 calc GR . . . .
H1C H 0.526812 0.889318 0.773281 0.089 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
Ru01 P1 2.3921(19) . ?
Ru01 P2 2.3760(19) . ?
Ru01 Cl1 2.4710(19) . ?
Ru01 Cl2 2.4749(19) . ?
Ru01 N3 2.126(5) . ?
Ru01 N2 2.152(6) . ?
P1 C13 1.822(7) . ?
P1 C19 1.825(7) . ?
P1 C25 1.835(7) . ?
P2 C45 1.840(7) . ?
P2 C44 1.849(7) . ?
P2 C37 1.832(7) . ?
N3 C6 1.357(9) . ?
N3 C2 1.370(9) . ?
N2 C7 1.366(9) . ?
N2 C11 1.346(9) . ?
N4 H4 0.8800 . ?
N4 C2 1.329(9) . ?
N4 C1 1.439(10) . ?
N1 H1 0.8800 . ?
N1 C11 1.327(9) . ?
N1 C12 1.454(10) . ?
C45 C50 1.422(9) . ?
C45 C46 1.396(9) . ?
C50 H50 0.9500 . ?
C50 C49 1.368(10) . ?
C13 C14 1.399(9) . ?
C13 C18 1.387(10) . ?
C44 C43 1.364(9) . ?
C44 C39 1.409(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(10) . ?
C19 C24 1.391(10) . ?
C19 C20 1.421(9) . ?
C6 C7 1.448(11) . ?
C6 C5 1.396(10) . ?
C49 H49 0.9500 . ?
C49 C48 1.391(10) . ?
C30 H30 0.9500 . ?
C30 C25 1.380(9) . ?
C30 C29 1.396(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.379(10) . ?
C7 C8 1.374(10) . ?
C32 H32 0.9500 . ?
C32 C37 1.387(9) . ?
C32 C33 1.364(10) . ?
C25 C26 1.388(9) . ?
C43 H43 0.9500 . ?
C43 C42 1.393(9) . ?
C37 C35 1.395(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(10) . ?
C41 H41 0.9500 . ?
C41 C40 1.400(10) . ?
C41 C42 1.352(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(10) . ?
C11 C10 1.435(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.371(9) . ?
C27 C28 1.395(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.368(9) . ?
C2 C3 1.412(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.403(10) . ?
C26 H26 0.9500 . ?
C42 H42 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.373(10) . ?
C22 H22 0.9500 . ?
C22 C21 1.397(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(10) . ?
C16 C15 1.380(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(10) . ?
C17 H17 0.9500 . ?
C33 H33 0.9500 . ?
C33 C36 1.395(11) . ?
C39 H39 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.377(10) . ?
C29 H29 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.352(12) . ?
C21 H21 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.377(12) . ?
C34 H34 0.9500 . ?
C34 C36 1.330(10) . ?
C36 H36 0.9500 . ?
C48 H48 0.9500 . ?
C15 H15 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.321(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.351(12) . ?
C4 H4A 0.9500 . ?
C8 H8 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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 Ru01 Cl1 91.94(6) . . ?
P1 Ru01 Cl2 87.13(6) . . ?
P2 Ru01 P1 176.11(6) . . ?
P2 Ru01 Cl1 89.81(6) . . ?
P2 Ru01 Cl2 89.70(6) . . ?
Cl1 Ru01 Cl2 81.35(7) . . ?
N3 Ru01 P1 89.62(15) . . ?
N3 Ru01 P2 88.79(15) . . ?
N3 Ru01 Cl1 176.87(17) . . ?
N3 Ru01 Cl2 101.44(16) . . ?
N3 Ru01 N2 77.5(2) . . ?
N2 Ru01 P1 90.21(15) . . ?
N2 Ru01 P2 92.91(15) . . ?
N2 Ru01 Cl1 99.81(17) . . ?
N2 Ru01 Cl2 177.14(15) . . ?
C13 P1 Ru01 108.6(2) . . ?
C13 P1 C19 105.0(3) . . ?
C13 P1 C25 102.9(3) . . ?
C19 P1 Ru01 118.7(2) . . ?
C19 P1 C25 97.6(3) . . ?
C25 P1 Ru01 121.8(2) . . ?
C45 P2 Ru01 115.2(2) . . ?
C45 P2 C44 98.0(3) . . ?
C44 P2 Ru01 121.1(2) . . ?
C37 P2 Ru01 114.4(2) . . ?
C37 P2 C45 103.8(3) . . ?
C37 P2 C44 101.7(3) . . ?
C6 N3 Ru01 115.0(5) . . ?
C6 N3 C2 117.8(6) . . ?
C2 N3 Ru01 127.3(5) . . ?
C7 N2 Ru01 113.3(5) . . ?
C11 N2 Ru01 129.2(5) . . ?
C11 N2 C7 117.4(6) . . ?
C2 N4 H4 118.7 . . ?
C2 N4 C1 122.6(7) . . ?
C1 N4 H4 118.7 . . ?
C11 N1 H1 118.2 . . ?
C11 N1 C12 123.6(7) . . ?
C12 N1 H1 118.2 . . ?
C50 C45 P2 116.3(5) . . ?
C46 C45 P2 126.4(5) . . ?
C46 C45 C50 117.3(7) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 C45 120.7(7) . . ?
C49 C50 H50 119.6 . . ?
C14 C13 P1 120.4(5) . . ?
C18 C13 P1 119.7(5) . . ?
C18 C13 C14 119.4(7) . . ?
C43 C44 P2 123.2(5) . . ?
C43 C44 C39 118.7(6) . . ?
C39 C44 P2 118.1(5) . . ?
C45 C46 H46 118.8 . . ?
C47 C46 C45 122.4(7) . . ?
C47 C46 H46 118.8 . . ?
C24 C19 P1 116.2(5) . . ?
C24 C19 C20 118.0(6) . . ?
C20 C19 P1 125.1(6) . . ?
N3 C6 C7 116.5(6) . . ?
N3 C6 C5 121.5(8) . . ?
C5 C6 C7 121.9(7) . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.8(7) . . ?
C48 C49 H49 120.1 . . ?
C25 C30 H30 119.0 . . ?
C25 C30 C29 122.1(7) . . ?
C29 C30 H30 119.0 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.7(7) . . ?
C23 C24 H24 119.6 . . ?
N2 C7 C6 116.7(6) . . ?
N2 C7 C8 123.0(8) . . ?
C8 C7 C6 120.2(7) . . ?
C37 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C33 C32 C37 120.8(7) . . ?
C30 C25 P1 121.6(5) . . ?
C30 C25 C26 117.4(6) . . ?
C26 C25 P1 120.7(5) . . ?
C44 C43 H43 119.6 . . ?
C44 C43 C42 120.8(7) . . ?
C42 C43 H43 119.6 . . ?
C32 C37 P2 120.0(5) . . ?
C32 C37 C35 118.3(7) . . ?
C35 C37 P2 121.6(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(7) . . ?
C15 C14 H14 119.8 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.5(7) . . ?
C13 C18 H18 120.2 . . ?
C13 C18 C17 119.6(7) . . ?
C17 C18 H18 120.2 . . ?
N2 C11 C10 120.6(7) . . ?
N1 C11 N2 119.1(6) . . ?
N1 C11 C10 120.2(7) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 C46 118.3(7) . . ?
C48 C47 H47 120.8 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(7) . . ?
C28 C27 H27 120.1 . . ?
C41 C40 H40 120.4 . . ?
C39 C40 C41 119.2(7) . . ?
C39 C40 H40 120.4 . . ?
N3 C2 C3 121.0(8) . . ?
N4 C2 N3 119.7(6) . . ?
N4 C2 C3 119.3(8) . . ?
C37 C35 H35 120.1 . . ?
C37 C35 C34 119.8(7) . . ?
C34 C35 H35 120.1 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(7) . . ?
C27 C26 H26 119.1 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.1(7) . . ?
C41 C42 H42 120.0 . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.4(7) . . ?
C22 C23 H23 119.3 . . ?
C23 C22 H22 120.7 . . ?
C23 C22 C21 118.5(7) . . ?
C21 C22 H22 120.7 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.4(7) . . ?
C15 C16 H16 119.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(7) . . ?
C21 C20 H20 120.0 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.7(7) . . ?
C16 C17 H17 119.7 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C36 120.0(7) . . ?
C36 C33 H33 120.0 . . ?
C44 C39 H39 119.7 . . ?
C40 C39 C44 120.6(7) . . ?
C40 C39 H39 119.7 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(7) . . ?
C29 C28 H28 120.1 . . ?
C30 C29 H29 120.5 . . ?
C28 C29 C30 118.9(7) . . ?
C28 C29 H29 120.5 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.6(8) . . ?
C9 C10 H10 120.7 . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.2(7) . . ?
C20 C21 H21 119.4 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 118.9(8) . . ?
C4 C5 H5 120.5 . . ?
C35 C34 H34 119.7 . . ?
C36 C34 C35 120.6(7) . . ?
C36 C34 H34 119.7 . . ?
C33 C36 H36 119.8 . . ?
C34 C36 C33 120.4(7) . . ?
C34 C36 H36 119.8 . . ?
C49 C48 H48 119.3 . . ?
C47 C48 C49 121.5(7) . . ?
C47 C48 H48 119.3 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(7) . . ?
C16 C15 H15 120.3 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(9) . . ?
C4 C3 H3 120.2 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.0(8) . . ?
C8 C9 H9 119.5 . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 C5 120.9(8) . . ?
C3 C4 H4A 119.6 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(8) . . ?
C9 C8 H8 120.6 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C1 H1A 109.5 . . ?
N4 C1 H1B 109.5 . . ?
N4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
